Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127638/Gau-1657062.inp" -scrdir="/scratch/webmo-1704971/127638/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1657063. 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 5-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C15H13ON 3,5-diphenyl-isoxazoline --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 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 5 D13 0 C 2 B16 1 A15 5 D14 0 C 17 B17 2 A16 1 D15 0 C 18 B18 17 A17 2 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 2 D24 0 H 2 B27 1 A26 5 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.53499 B2 1.5004 B3 1.48283 B4 1.26487 B5 1.34828 B6 1.34825 B7 1.34268 B8 1.34053 B9 1.34042 B10 1.34263 B11 1.10248 B12 1.10407 B13 1.10399 B14 1.10417 B15 1.10364 B16 1.5047 B17 1.34315 B18 1.34214 B19 1.34197 B20 1.34211 B21 1.34208 B22 1.1032 B23 1.10364 B24 1.1038 B25 1.10383 B26 1.10328 B27 1.11644 B28 1.11495 B29 1.11521 A1 103.32913 A2 103.57584 A3 115.36104 A4 124.99219 A5 121.12792 A6 121.49608 A7 120.14562 A8 119.25538 A9 120.20805 A10 117.08036 A11 119.67517 A12 120.37671 A13 120.12054 A14 121.36136 A15 113.53925 A16 119.48994 A17 120.55371 A18 119.97729 A19 119.80175 A20 120.00664 A21 119.69001 A22 119.99079 A23 120.09757 A24 120.0332 A25 119.56637 A26 111.35274 A27 110.24995 A28 110.79543 D1 -19.30114 D2 11.08581 D3 -177.90229 D4 1.18556 D5 -179.76776 D6 0.11299 D7 -0.03483 D8 -0.03307 D9 179.62763 D10 179.84924 D11 179.89001 D12 -179.9255 D13 0.29249 D14 141.68013 D15 -114.52117 D16 179.47514 D17 -0.15162 D18 0.11676 D19 0.01004 D20 -179.91701 D21 -179.87062 D22 -179.74761 D23 -179.97336 D24 -0.37946 D25 -93.68022 D26 143.33641 D27 -95.0304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 estimate D2E/DX2 ! ! R2 R(1,5) 1.5119 estimate D2E/DX2 ! ! R3 R(1,29) 1.1149 estimate D2E/DX2 ! ! R4 R(1,30) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.5004 estimate D2E/DX2 ! ! R6 R(2,17) 1.5047 estimate D2E/DX2 ! ! R7 R(2,28) 1.1164 estimate D2E/DX2 ! ! R8 R(3,4) 1.4828 estimate D2E/DX2 ! ! R9 R(4,5) 1.2649 estimate D2E/DX2 ! ! R10 R(5,6) 1.3483 estimate D2E/DX2 ! ! R11 R(6,7) 1.3482 estimate D2E/DX2 ! ! R12 R(6,11) 1.3475 estimate D2E/DX2 ! ! R13 R(7,8) 1.3427 estimate D2E/DX2 ! ! R14 R(7,16) 1.1036 estimate D2E/DX2 ! ! R15 R(8,9) 1.3405 estimate D2E/DX2 ! ! R16 R(8,15) 1.1042 estimate D2E/DX2 ! ! R17 R(9,10) 1.3404 estimate D2E/DX2 ! ! R18 R(9,14) 1.104 estimate D2E/DX2 ! ! R19 R(10,11) 1.3426 estimate D2E/DX2 ! ! R20 R(10,13) 1.1041 estimate D2E/DX2 ! ! R21 R(11,12) 1.1025 estimate D2E/DX2 ! ! R22 R(17,18) 1.3431 estimate D2E/DX2 ! ! R23 R(17,22) 1.3439 estimate D2E/DX2 ! ! R24 R(18,19) 1.3421 estimate D2E/DX2 ! ! R25 R(18,27) 1.1033 estimate D2E/DX2 ! ! R26 R(19,20) 1.342 estimate D2E/DX2 ! ! R27 R(19,26) 1.1038 estimate D2E/DX2 ! ! R28 R(20,21) 1.3421 estimate D2E/DX2 ! ! R29 R(20,25) 1.1038 estimate D2E/DX2 ! ! R30 R(21,22) 1.3421 estimate D2E/DX2 ! ! R31 R(21,24) 1.1036 estimate D2E/DX2 ! ! R32 R(22,23) 1.1032 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.587 estimate D2E/DX2 ! ! A2 A(2,1,29) 110.25 estimate D2E/DX2 ! ! A3 A(2,1,30) 110.7954 estimate D2E/DX2 ! ! A4 A(5,1,29) 113.2809 estimate D2E/DX2 ! ! A5 A(5,1,30) 108.1225 estimate D2E/DX2 ! ! A6 A(29,1,30) 109.7017 estimate D2E/DX2 ! ! A7 A(1,2,3) 103.3291 estimate D2E/DX2 ! ! A8 A(1,2,17) 113.5393 estimate D2E/DX2 ! ! A9 A(1,2,28) 111.3527 estimate D2E/DX2 ! ! A10 A(3,2,17) 111.092 estimate D2E/DX2 ! ! A11 A(3,2,28) 107.3343 estimate D2E/DX2 ! ! A12 A(17,2,28) 109.8724 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.5758 estimate D2E/DX2 ! ! A14 A(3,4,5) 115.361 estimate D2E/DX2 ! ! A15 A(1,5,4) 108.4342 estimate D2E/DX2 ! ! A16 A(1,5,6) 126.5672 estimate D2E/DX2 ! ! A17 A(4,5,6) 124.9922 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.1279 estimate D2E/DX2 ! ! A19 A(5,6,11) 121.4348 estimate D2E/DX2 ! ! A20 A(7,6,11) 117.4364 estimate D2E/DX2 ! ! A21 A(6,7,8) 121.4961 estimate D2E/DX2 ! ! A22 A(6,7,16) 121.3614 estimate D2E/DX2 ! ! A23 A(8,7,16) 117.1425 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.1456 estimate D2E/DX2 ! ! A25 A(7,8,15) 120.1205 estimate D2E/DX2 ! ! A26 A(9,8,15) 119.7338 estimate D2E/DX2 ! ! A27 A(8,9,10) 119.2554 estimate D2E/DX2 ! ! A28 A(8,9,14) 120.3767 estimate D2E/DX2 ! ! A29 A(10,9,14) 120.3679 estimate D2E/DX2 ! ! A30 A(9,10,11) 120.208 estimate D2E/DX2 ! ! A31 A(9,10,13) 119.6752 estimate D2E/DX2 ! ! A32 A(11,10,13) 120.1167 estimate D2E/DX2 ! ! A33 A(6,11,10) 121.4584 estimate D2E/DX2 ! ! A34 A(6,11,12) 121.46 estimate D2E/DX2 ! ! A35 A(10,11,12) 117.0804 estimate D2E/DX2 ! ! A36 A(2,17,18) 119.4899 estimate D2E/DX2 ! ! A37 A(2,17,22) 121.351 estimate D2E/DX2 ! ! A38 A(18,17,22) 119.1564 estimate D2E/DX2 ! ! A39 A(17,18,19) 120.5537 estimate D2E/DX2 ! ! A40 A(17,18,27) 119.5664 estimate D2E/DX2 ! ! A41 A(19,18,27) 119.8798 estimate D2E/DX2 ! ! A42 A(18,19,20) 119.9773 estimate D2E/DX2 ! ! A43 A(18,19,26) 120.0332 estimate D2E/DX2 ! ! A44 A(20,19,26) 119.9893 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.8018 estimate D2E/DX2 ! ! A46 A(19,20,25) 120.0976 estimate D2E/DX2 ! ! A47 A(21,20,25) 120.1005 estimate D2E/DX2 ! ! A48 A(20,21,22) 120.0066 estimate D2E/DX2 ! ! A49 A(20,21,24) 119.9908 estimate D2E/DX2 ! ! A50 A(22,21,24) 120.0025 estimate D2E/DX2 ! ! A51 A(17,22,21) 120.504 estimate D2E/DX2 ! ! A52 A(17,22,23) 119.8057 estimate D2E/DX2 ! ! A53 A(21,22,23) 119.69 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 21.2419 estimate D2E/DX2 ! ! D2 D(5,1,2,17) 141.6801 estimate D2E/DX2 ! ! D3 D(5,1,2,28) -93.6802 estimate D2E/DX2 ! ! D4 D(29,1,2,3) 143.3364 estimate D2E/DX2 ! ! D5 D(29,1,2,17) -96.2254 estimate D2E/DX2 ! ! D6 D(29,1,2,28) 28.4142 estimate D2E/DX2 ! ! D7 D(30,1,2,3) -95.0304 estimate D2E/DX2 ! ! D8 D(30,1,2,17) 25.4078 estimate D2E/DX2 ! ! D9 D(30,1,2,28) 150.0474 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -15.528 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 165.3604 estimate D2E/DX2 ! ! D12 D(29,1,5,4) -135.6153 estimate D2E/DX2 ! ! D13 D(29,1,5,6) 45.273 estimate D2E/DX2 ! ! D14 D(30,1,5,4) 102.5828 estimate D2E/DX2 ! ! D15 D(30,1,5,6) -76.5288 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -19.3011 estimate D2E/DX2 ! ! D17 D(17,2,3,4) -141.3938 estimate D2E/DX2 ! ! D18 D(28,2,3,4) 98.4701 estimate D2E/DX2 ! ! D19 D(1,2,17,18) -114.5212 estimate D2E/DX2 ! ! D20 D(1,2,17,22) 64.8827 estimate D2E/DX2 ! ! D21 D(3,2,17,18) 1.4266 estimate D2E/DX2 ! ! D22 D(3,2,17,22) -179.1695 estimate D2E/DX2 ! ! D23 D(28,2,17,18) 120.045 estimate D2E/DX2 ! ! D24 D(28,2,17,22) -60.5511 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 11.0858 estimate D2E/DX2 ! ! D26 D(3,4,5,1) 2.9686 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -177.9023 estimate D2E/DX2 ! ! D28 D(1,5,6,7) -179.8432 estimate D2E/DX2 ! ! D29 D(1,5,6,11) 0.521 estimate D2E/DX2 ! ! D30 D(4,5,6,7) 1.1856 estimate D2E/DX2 ! ! D31 D(4,5,6,11) -178.4503 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.7678 estimate D2E/DX2 ! ! D33 D(5,6,7,16) 0.2925 estimate D2E/DX2 ! ! D34 D(11,6,7,8) -0.1178 estimate D2E/DX2 ! ! D35 D(11,6,7,16) 179.9424 estimate D2E/DX2 ! ! D36 D(5,6,11,10) 179.6975 estimate D2E/DX2 ! ! D37 D(5,6,11,12) 0.1129 estimate D2E/DX2 ! ! D38 D(7,6,11,10) 0.0487 estimate D2E/DX2 ! ! D39 D(7,6,11,12) -179.5359 estimate D2E/DX2 ! ! D40 D(6,7,8,9) 0.113 estimate D2E/DX2 ! ! D41 D(6,7,8,15) -179.9255 estimate D2E/DX2 ! ! D42 D(16,7,8,9) -179.9448 estimate D2E/DX2 ! ! D43 D(16,7,8,15) 0.0167 estimate D2E/DX2 ! ! D44 D(7,8,9,10) -0.0348 estimate D2E/DX2 ! ! D45 D(7,8,9,14) 179.89 estimate D2E/DX2 ! ! D46 D(15,8,9,10) -179.9965 estimate D2E/DX2 ! ! D47 D(15,8,9,14) -0.0716 estimate D2E/DX2 ! ! D48 D(8,9,10,11) -0.0331 estimate D2E/DX2 ! ! D49 D(8,9,10,13) 179.8492 estimate D2E/DX2 ! ! D50 D(14,9,10,11) -179.9579 estimate D2E/DX2 ! ! D51 D(14,9,10,13) -0.0756 estimate D2E/DX2 ! ! D52 D(9,10,11,6) 0.0256 estimate D2E/DX2 ! ! D53 D(9,10,11,12) 179.6276 estimate D2E/DX2 ! ! D54 D(13,10,11,6) -179.8562 estimate D2E/DX2 ! ! D55 D(13,10,11,12) -0.2542 estimate D2E/DX2 ! ! D56 D(2,17,18,19) 179.4751 estimate D2E/DX2 ! ! D57 D(2,17,18,27) -0.3795 estimate D2E/DX2 ! ! D58 D(22,17,18,19) 0.0581 estimate D2E/DX2 ! ! D59 D(22,17,18,27) -179.7965 estimate D2E/DX2 ! ! D60 D(2,17,22,21) -179.3361 estimate D2E/DX2 ! ! D61 D(2,17,22,23) 0.4767 estimate D2E/DX2 ! ! D62 D(18,17,22,21) 0.0697 estimate D2E/DX2 ! ! D63 D(18,17,22,23) 179.8825 estimate D2E/DX2 ! ! D64 D(17,18,19,20) -0.1516 estimate D2E/DX2 ! ! D65 D(17,18,19,26) -179.9734 estimate D2E/DX2 ! ! D66 D(27,18,19,20) 179.7025 estimate D2E/DX2 ! ! D67 D(27,18,19,26) -0.1192 estimate D2E/DX2 ! ! D68 D(18,19,20,21) 0.1168 estimate D2E/DX2 ! ! D69 D(18,19,20,25) -179.7476 estimate D2E/DX2 ! ! D70 D(26,19,20,21) 179.9386 estimate D2E/DX2 ! ! D71 D(26,19,20,25) 0.0742 estimate D2E/DX2 ! ! D72 D(19,20,21,22) 0.01 estimate D2E/DX2 ! ! D73 D(19,20,21,24) -179.8706 estimate D2E/DX2 ! ! D74 D(25,20,21,22) 179.8744 estimate D2E/DX2 ! ! D75 D(25,20,21,24) -0.0063 estimate D2E/DX2 ! ! D76 D(20,21,22,17) -0.1039 estimate D2E/DX2 ! ! D77 D(20,21,22,23) -179.917 estimate D2E/DX2 ! ! D78 D(24,21,22,17) 179.7767 estimate D2E/DX2 ! ! D79 D(24,21,22,23) -0.0364 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534987 3 8 0 1.459985 0.000000 1.880897 4 7 0 2.112307 -0.476431 0.637402 5 6 0 1.363740 -0.530109 -0.380768 6 6 0 1.743191 -0.971245 -1.597025 7 6 0 2.993660 -1.425948 -1.814615 8 6 0 3.380774 -1.862645 -3.023842 9 6 0 2.519407 -1.851994 -4.050950 10 6 0 1.271986 -1.402208 -3.855117 11 6 0 0.892832 -0.968623 -2.642315 12 1 0 -0.142658 -0.604060 -2.540753 13 1 0 0.557610 -1.388026 -4.696799 14 1 0 2.834186 -2.208482 -5.047253 15 1 0 4.410301 -2.231439 -3.176316 16 1 0 3.742971 -1.455844 -1.004886 17 6 0 -0.698862 1.189364 2.135931 18 6 0 0.009304 2.083783 2.844842 19 6 0 -0.590430 3.157911 3.381412 20 6 0 -1.907835 3.346411 3.208783 21 6 0 -2.621787 2.457240 2.501041 22 6 0 -2.018162 1.383342 1.968548 23 1 0 -2.609797 0.656485 1.386578 24 1 0 -3.705007 2.610305 2.355322 25 1 0 -2.402323 4.231275 3.645672 26 1 0 -0.000062 3.887787 3.962085 27 1 0 1.093384 1.932970 2.983623 28 1 0 -0.438159 -0.942978 1.941493 29 1 0 -0.839081 -0.624603 -0.385901 30 1 0 -0.091416 1.038541 -0.395935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534987 0.000000 3 O 2.381036 1.500404 0.000000 4 N 2.257235 2.344032 1.482832 0.000000 5 C 1.511882 2.410585 2.324953 1.264873 0.000000 6 C 2.555880 3.713696 3.622080 2.318136 1.348283 7 C 3.779968 4.713296 4.247622 2.773220 2.348422 8 C 4.903335 5.973441 5.587069 4.115252 3.581888 9 C 5.117372 6.401562 6.303893 4.902913 4.068561 10 C 4.294888 5.712911 5.907909 4.663253 3.583306 11 C 2.952492 4.380095 4.660401 3.533541 2.351307 12 H 2.615467 4.122730 4.741766 3.898952 2.634434 13 H 4.929246 6.408799 6.782845 5.630435 4.473701 14 H 6.195545 7.499060 7.400344 5.986353 5.172547 15 H 5.875292 6.828356 6.265707 4.785945 4.471146 16 H 4.139941 4.751870 3.957177 2.513051 2.628165 17 C 2.542675 1.504702 2.477953 3.594876 3.680310 18 C 3.526382 2.461292 2.715846 3.981220 4.367091 19 C 4.664221 3.705441 4.053165 5.295547 5.619098 20 C 5.013440 4.199987 4.929904 6.114545 6.214135 21 C 4.378013 3.720894 4.804526 5.872923 5.754433 22 C 3.140349 2.484872 3.744172 4.721385 4.540687 23 H 3.027311 2.695188 4.151921 4.913556 4.507828 24 H 5.107672 4.605835 5.806541 6.805904 6.560532 25 H 6.079948 5.303757 5.994626 7.182901 7.284657 26 H 5.550946 4.583197 4.645210 5.878947 6.343353 27 H 3.719391 2.651492 2.255388 3.513996 4.178394 28 H 2.202404 1.116440 2.120338 2.902275 2.968197 29 H 1.114946 2.187235 3.288496 3.127266 2.204853 30 H 1.115208 2.194398 2.944380 2.866936 2.139712 6 7 8 9 10 6 C 0.000000 7 C 1.348248 0.000000 8 C 2.347781 1.342680 0.000000 9 C 2.720290 2.325431 1.340529 0.000000 10 C 2.346645 2.669902 2.313008 1.340417 0.000000 11 C 1.347497 2.303847 2.671084 2.326015 1.342625 12 H 2.140531 3.322539 3.772530 3.305242 2.089452 13 H 3.344833 3.773959 3.315766 2.116846 1.104067 14 H 3.824278 3.329826 2.124278 1.103988 2.124085 15 H 3.346001 2.123656 1.104167 2.117650 3.316235 16 H 2.141164 1.103640 2.091137 3.306441 3.772593 17 C 4.956492 6.006778 7.251306 7.608194 6.818588 18 C 5.663016 6.552491 7.834702 8.327239 7.657412 19 C 6.876086 7.801036 9.055590 9.487373 8.753892 20 C 7.420777 8.487319 9.692742 9.966324 9.086216 21 C 6.899398 8.076960 9.231277 9.377098 8.393899 22 C 5.692554 6.879156 8.037966 8.203127 7.245649 23 H 5.522671 6.781069 7.853964 7.884664 6.839724 24 H 7.624396 8.862948 9.957458 9.984777 8.912927 25 H 8.469792 9.536013 10.726718 10.975773 10.074647 26 H 7.586358 8.400501 9.659228 10.173571 9.524222 27 H 5.462513 6.157635 7.465151 8.114476 7.610760 28 H 4.156946 5.110674 6.331239 6.744100 6.061037 29 H 2.873171 4.168127 5.128221 5.120402 4.134819 30 H 2.974498 4.195718 5.232482 5.341416 4.447703 11 12 13 14 15 11 C 0.000000 12 H 1.102479 0.000000 13 H 2.123483 2.398648 0.000000 14 H 3.330141 4.209313 2.445152 0.000000 15 H 3.775242 4.876652 4.226872 2.446441 0.000000 16 H 3.322928 4.264098 4.876612 4.211067 2.400413 17 C 5.479236 5.039554 7.409984 8.696317 8.125602 18 C 6.340875 6.020983 8.320484 9.417466 8.616511 19 C 7.450747 7.030289 9.340291 10.562602 9.851710 20 C 7.790930 7.195779 9.538948 11.022964 10.573586 21 C 7.109374 6.398228 8.758055 10.416974 10.181668 22 C 5.938492 5.272673 7.664329 9.255698 8.992297 23 H 5.580445 4.806213 7.156813 8.901639 8.856742 24 H 7.676277 6.855219 9.159092 10.989990 10.949873 25 H 8.799760 8.170582 10.484969 12.019087 11.606810 26 H 8.246216 7.904677 10.154874 11.241247 10.385230 27 H 6.333296 6.203471 8.384805 9.202010 8.141811 28 H 4.773205 4.504744 6.727298 7.819995 7.166566 29 H 2.865183 2.264689 4.595368 6.142457 6.158275 30 H 3.169176 2.702038 4.980652 6.382560 6.220027 16 17 18 19 20 16 H 0.000000 17 C 6.049110 0.000000 18 C 6.425701 1.343146 0.000000 19 C 7.700955 2.331986 1.342139 0.000000 20 C 8.529259 2.695455 2.324242 1.341972 0.000000 21 C 8.253114 2.332050 2.679611 2.322156 1.342107 22 C 7.077636 1.343948 2.317138 2.680242 2.324649 23 H 7.109057 2.120651 3.320151 3.783429 3.323985 24 H 9.126716 3.332283 3.783247 3.324653 2.121338 25 H 9.577873 3.799253 3.327010 2.122475 1.103800 26 H 8.199725 3.332363 2.121968 1.103827 2.121355 27 H 5.866223 2.117470 1.103283 2.119893 3.325031 28 H 5.140626 2.157001 3.190227 4.349005 4.707953 29 H 4.697798 3.109626 4.300327 5.344332 5.461953 30 H 4.614683 2.608080 3.406657 4.359942 4.649691 21 22 23 24 25 21 C 0.000000 22 C 1.342076 0.000000 23 H 2.117755 1.103196 0.000000 24 H 1.103643 2.121433 2.440361 0.000000 25 H 2.122627 3.327318 4.233872 2.447352 0.000000 26 H 3.324839 3.784066 4.887255 4.235594 2.447234 27 H 3.782889 3.318763 4.230073 4.886522 4.235621 28 H 4.079559 2.812278 2.753583 4.844519 5.790946 29 H 4.583691 3.311420 2.813948 5.117857 6.502065 30 H 4.099751 3.069530 3.108949 4.806027 5.645213 26 27 28 29 30 26 H 0.000000 27 H 2.444243 0.000000 28 H 5.254618 3.420926 0.000000 29 H 6.322230 4.650730 2.383036 0.000000 30 H 5.207580 3.691228 3.083864 1.823499 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 6 0 0.017252 0.532268 0.356709 2 6 0 1.143658 -0.355162 0.904308 3 8 0 0.719879 -1.737913 0.504781 4 7 0 -0.731730 -1.593805 0.238597 5 6 0 -1.158084 -0.403954 0.189801 6 6 0 -2.445551 -0.051101 0.000615 7 6 0 -3.411165 -0.982565 -0.132570 8 6 0 -4.694827 -0.639552 -0.325822 9 6 0 -5.043476 0.653105 -0.392909 10 6 0 -4.097680 1.594199 -0.264333 11 6 0 -2.816634 1.242368 -0.069971 12 1 0 -2.080657 2.057985 0.022596 13 1 0 -4.376730 2.660917 -0.320965 14 1 0 -6.097527 0.939420 -0.553498 15 1 0 -5.467495 -1.421315 -0.430766 16 1 0 -3.179573 -2.060639 -0.086293 17 6 0 2.499021 -0.020745 0.342808 18 6 0 3.134262 -0.917301 -0.429654 19 6 0 4.339212 -0.637180 -0.950197 20 6 0 4.917484 0.548217 -0.702562 21 6 0 4.288391 1.449295 0.067862 22 6 0 3.084740 1.163688 0.588266 23 1 0 2.571692 1.908747 1.219701 24 1 0 4.760141 2.425969 0.271791 25 1 0 5.906550 0.782296 -1.133062 26 1 0 4.853396 -1.380169 -1.584245 27 1 0 2.658139 -1.890442 -0.638310 28 1 0 1.177528 -0.326929 2.019877 29 1 0 -0.186345 1.374380 1.058493 30 1 0 0.284334 0.936240 -0.647861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5988861 0.2083917 0.1924235 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 1083.0713067704 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= 1.17D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 7.46D-07 NBFU= 535 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) = -709.494426030 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0021 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16746 -14.35718 -10.24107 -10.21460 -10.19873 Alpha occ. eigenvalues -- -10.18190 -10.18070 -10.17695 -10.17600 -10.17575 Alpha occ. eigenvalues -- -10.17452 -10.17369 -10.16965 -10.16822 -10.16525 Alpha occ. eigenvalues -- -10.16443 -10.16042 -1.06179 -0.91991 -0.89344 Alpha occ. eigenvalues -- -0.87726 -0.80795 -0.78367 -0.77405 -0.76346 Alpha occ. eigenvalues -- -0.74846 -0.66192 -0.65477 -0.62019 -0.61838 Alpha occ. eigenvalues -- -0.58918 -0.57692 -0.53862 -0.52794 -0.50210 Alpha occ. eigenvalues -- -0.49343 -0.47633 -0.47059 -0.46007 -0.44563 Alpha occ. eigenvalues -- -0.43644 -0.43614 -0.43129 -0.42710 -0.41537 Alpha occ. eigenvalues -- -0.40172 -0.38721 -0.37898 -0.36892 -0.35954 Alpha occ. eigenvalues -- -0.35635 -0.34610 -0.34029 -0.30295 -0.28592 Alpha occ. eigenvalues -- -0.27793 -0.26849 -0.26244 -0.23958 Alpha virt. eigenvalues -- -0.05998 -0.01797 -0.01442 -0.00848 -0.00531 Alpha virt. eigenvalues -- 0.00094 0.01171 0.01947 0.02174 0.02801 Alpha virt. eigenvalues -- 0.03342 0.03819 0.04239 0.04473 0.04780 Alpha virt. eigenvalues -- 0.05364 0.05712 0.06037 0.06424 0.06936 Alpha virt. eigenvalues -- 0.07332 0.08060 0.08383 0.08844 0.09158 Alpha virt. eigenvalues -- 0.09349 0.10259 0.11381 0.11433 0.12229 Alpha virt. eigenvalues -- 0.12739 0.12927 0.13055 0.13694 0.13727 Alpha virt. eigenvalues -- 0.14272 0.14422 0.14627 0.15167 0.15523 Alpha virt. eigenvalues -- 0.15620 0.15862 0.16153 0.16664 0.17177 Alpha virt. eigenvalues -- 0.17492 0.18018 0.18374 0.18831 0.19108 Alpha virt. eigenvalues -- 0.19359 0.19451 0.19970 0.20166 0.20600 Alpha virt. eigenvalues -- 0.20908 0.21309 0.21616 0.21699 0.22266 Alpha virt. eigenvalues -- 0.22309 0.22641 0.23142 0.23302 0.23567 Alpha virt. eigenvalues -- 0.24029 0.24257 0.24898 0.25184 0.25659 Alpha virt. eigenvalues -- 0.26008 0.26497 0.26737 0.27261 0.27490 Alpha virt. eigenvalues -- 0.27822 0.28722 0.28929 0.29485 0.30350 Alpha virt. eigenvalues -- 0.30768 0.31073 0.31758 0.32372 0.33136 Alpha virt. eigenvalues -- 0.33834 0.34066 0.34279 0.34518 0.35402 Alpha virt. eigenvalues -- 0.36265 0.37115 0.37797 0.38166 0.40245 Alpha virt. eigenvalues -- 0.40441 0.41788 0.42594 0.45302 0.46190 Alpha virt. eigenvalues -- 0.46662 0.46960 0.47570 0.48800 0.49079 Alpha virt. eigenvalues -- 0.49893 0.50349 0.50988 0.51044 0.51521 Alpha virt. eigenvalues -- 0.51787 0.52385 0.52724 0.53327 0.53470 Alpha virt. eigenvalues -- 0.53799 0.54438 0.54980 0.55495 0.56281 Alpha virt. eigenvalues -- 0.56766 0.57665 0.57899 0.58542 0.58917 Alpha virt. eigenvalues -- 0.59936 0.60509 0.61227 0.61814 0.62894 Alpha virt. eigenvalues -- 0.63092 0.63331 0.64187 0.64579 0.64981 Alpha virt. eigenvalues -- 0.65252 0.65427 0.65909 0.66296 0.66734 Alpha virt. eigenvalues -- 0.67231 0.68445 0.68909 0.69541 0.69978 Alpha virt. eigenvalues -- 0.70602 0.71685 0.72246 0.73368 0.73533 Alpha virt. eigenvalues -- 0.73732 0.74599 0.74801 0.75053 0.76074 Alpha virt. eigenvalues -- 0.77818 0.78419 0.78732 0.79082 0.79360 Alpha virt. eigenvalues -- 0.80402 0.81164 0.81196 0.82128 0.82265 Alpha virt. eigenvalues -- 0.82850 0.83367 0.83695 0.83954 0.84763 Alpha virt. eigenvalues -- 0.85231 0.85855 0.86007 0.86521 0.86929 Alpha virt. eigenvalues -- 0.88854 0.89016 0.89595 0.90822 0.92051 Alpha virt. eigenvalues -- 0.92644 0.93219 0.94117 0.95541 0.97046 Alpha virt. eigenvalues -- 0.99445 1.00146 1.02055 1.02150 1.02898 Alpha virt. eigenvalues -- 1.03326 1.05490 1.05949 1.07339 1.07646 Alpha virt. eigenvalues -- 1.09501 1.10706 1.12663 1.14139 1.15207 Alpha virt. eigenvalues -- 1.15519 1.17112 1.17495 1.17638 1.19572 Alpha virt. eigenvalues -- 1.20131 1.20802 1.21548 1.23095 1.24419 Alpha virt. eigenvalues -- 1.25327 1.25704 1.28052 1.28940 1.29480 Alpha virt. eigenvalues -- 1.31417 1.31566 1.32025 1.33712 1.33900 Alpha virt. eigenvalues -- 1.34739 1.35039 1.35836 1.36222 1.37775 Alpha virt. eigenvalues -- 1.37840 1.38343 1.38766 1.39570 1.41048 Alpha virt. eigenvalues -- 1.41643 1.42581 1.43299 1.44601 1.46458 Alpha virt. eigenvalues -- 1.47589 1.48593 1.49334 1.51169 1.52311 Alpha virt. eigenvalues -- 1.54151 1.55110 1.57399 1.58290 1.59394 Alpha virt. eigenvalues -- 1.60352 1.60971 1.61241 1.61893 1.63806 Alpha virt. eigenvalues -- 1.65526 1.67244 1.68487 1.68881 1.69978 Alpha virt. eigenvalues -- 1.70826 1.72420 1.74138 1.76030 1.78051 Alpha virt. eigenvalues -- 1.78282 1.79398 1.80773 1.82300 1.83748 Alpha virt. eigenvalues -- 1.84227 1.86576 1.89119 1.90574 1.93553 Alpha virt. eigenvalues -- 1.94593 1.95265 1.99000 1.99530 2.01102 Alpha virt. eigenvalues -- 2.02500 2.05032 2.10019 2.12767 2.13315 Alpha virt. eigenvalues -- 2.15243 2.17855 2.21390 2.22398 2.23149 Alpha virt. eigenvalues -- 2.24289 2.29497 2.30451 2.32263 2.35704 Alpha virt. eigenvalues -- 2.35880 2.37037 2.37448 2.40272 2.42198 Alpha virt. eigenvalues -- 2.44412 2.47961 2.51452 2.56003 2.58935 Alpha virt. eigenvalues -- 2.60543 2.64876 2.67662 2.68531 2.69028 Alpha virt. eigenvalues -- 2.69174 2.69635 2.70849 2.73249 2.73640 Alpha virt. eigenvalues -- 2.74562 2.75018 2.76811 2.77686 2.78165 Alpha virt. eigenvalues -- 2.79412 2.81409 2.83498 2.84439 2.85270 Alpha virt. eigenvalues -- 2.85952 2.86250 2.87117 2.89786 2.90444 Alpha virt. eigenvalues -- 2.91575 2.93918 2.94861 2.97095 2.99352 Alpha virt. eigenvalues -- 3.00689 3.01665 3.02355 3.05330 3.08011 Alpha virt. eigenvalues -- 3.09646 3.11233 3.11990 3.13592 3.15382 Alpha virt. eigenvalues -- 3.15956 3.16832 3.17520 3.18254 3.19960 Alpha virt. eigenvalues -- 3.20472 3.21456 3.22493 3.24282 3.24853 Alpha virt. eigenvalues -- 3.25722 3.26089 3.26970 3.27097 3.28260 Alpha virt. eigenvalues -- 3.29189 3.31443 3.31731 3.33656 3.36460 Alpha virt. eigenvalues -- 3.37031 3.37592 3.41050 3.42414 3.43724 Alpha virt. eigenvalues -- 3.44876 3.45873 3.46848 3.48083 3.49750 Alpha virt. eigenvalues -- 3.49997 3.50663 3.51663 3.52177 3.54184 Alpha virt. eigenvalues -- 3.56078 3.58062 3.58402 3.59107 3.60757 Alpha virt. eigenvalues -- 3.61514 3.61958 3.62693 3.63363 3.63992 Alpha virt. eigenvalues -- 3.65179 3.66341 3.67325 3.68421 3.68582 Alpha virt. eigenvalues -- 3.69515 3.70567 3.71600 3.73245 3.73851 Alpha virt. eigenvalues -- 3.75515 3.77307 3.77549 3.78025 3.78362 Alpha virt. eigenvalues -- 3.78605 3.79763 3.82930 3.83212 3.85695 Alpha virt. eigenvalues -- 3.88027 3.88634 3.89708 3.91132 3.92571 Alpha virt. eigenvalues -- 3.93221 3.94478 3.96612 3.96871 3.96995 Alpha virt. eigenvalues -- 3.98559 3.98928 3.99601 4.01864 4.03005 Alpha virt. eigenvalues -- 4.04483 4.05924 4.06223 4.11385 4.13009 Alpha virt. eigenvalues -- 4.14216 4.17646 4.20760 4.27702 4.30499 Alpha virt. eigenvalues -- 4.40049 4.44140 4.53151 4.60014 4.60526 Alpha virt. eigenvalues -- 4.64685 4.66603 4.74519 4.76565 4.85004 Alpha virt. eigenvalues -- 4.93133 4.93814 4.95792 4.97653 5.03386 Alpha virt. eigenvalues -- 5.12389 5.16026 5.21214 5.33858 5.45797 Alpha virt. eigenvalues -- 5.50516 5.50626 5.55524 5.79339 6.95097 Alpha virt. eigenvalues -- 7.04587 7.13611 7.19423 7.52823 23.61040 Alpha virt. eigenvalues -- 23.65024 23.93746 24.04637 24.12123 24.13877 Alpha virt. eigenvalues -- 24.14218 24.16721 24.19719 24.21843 24.24913 Alpha virt. eigenvalues -- 24.25427 24.30691 24.35688 24.36455 35.70265 Alpha virt. eigenvalues -- 50.03968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.537379 -0.393087 -0.404789 0.677659 -3.129635 -2.137467 2 C -0.393087 11.573109 0.370272 -0.554221 -0.131222 -0.016788 3 O -0.404789 0.370272 7.905312 -0.090575 0.203235 0.152128 4 N 0.677659 -0.554221 -0.090575 7.775542 -0.340486 -0.531992 5 C -3.129635 -0.131222 0.203235 -0.340486 9.494369 0.433993 6 C -2.137467 -0.016788 0.152128 -0.531992 0.433993 7.527049 7 C -1.239570 -0.330667 -0.027951 0.274831 -0.883301 1.401794 8 C 0.296528 0.071290 -0.026020 0.206265 0.153125 -0.807144 9 C -0.294978 -0.047190 -0.006968 -0.002082 -0.350979 -0.583179 10 C -0.759973 0.009026 0.026984 -0.061300 -0.356678 1.075877 11 C -0.240246 -0.203963 0.024294 -0.220418 0.756550 -1.029156 12 H -0.025546 0.002934 0.000066 -0.001005 0.007350 -0.103113 13 H 0.003022 -0.000052 0.000000 -0.000016 0.006615 0.033042 14 H -0.000284 -0.000011 0.000001 0.000064 -0.001082 0.002293 15 H 0.001599 0.000090 -0.000004 -0.000104 0.011774 0.007806 16 H 0.005083 -0.000615 -0.001609 0.007035 -0.028283 -0.008493 17 C 0.697075 -5.380970 -0.236266 0.390129 -0.039768 -0.233618 18 C 0.431615 0.116490 -0.174705 0.095367 -0.167988 0.056705 19 C 0.187634 0.947913 0.169826 -0.069500 -0.132301 0.020711 20 C -0.066877 0.019170 0.009098 -0.010600 0.036274 0.001311 21 C 0.330153 -1.128792 -0.015318 0.052998 -0.259123 -0.056235 22 C -0.688330 0.828926 0.155427 -0.137374 0.218520 -0.063336 23 H 0.011249 0.019682 0.000309 -0.000931 -0.008469 0.000095 24 H -0.002090 0.004784 0.000005 -0.000019 0.000014 -0.000026 25 H -0.000618 -0.000752 0.000004 0.000009 -0.000064 -0.000005 26 H -0.000034 0.003826 -0.000023 -0.000084 0.000087 -0.000008 27 H -0.008978 0.042420 0.000894 -0.001378 -0.005047 -0.000011 28 H -0.066191 0.566198 -0.027180 -0.018548 0.044033 0.012022 29 H 0.261365 -0.118610 0.009937 -0.007881 0.056288 0.045227 30 H 0.476647 0.001210 0.008324 -0.009865 -0.091527 -0.017097 7 8 9 10 11 12 1 C -1.239570 0.296528 -0.294978 -0.759973 -0.240246 -0.025546 2 C -0.330667 0.071290 -0.047190 0.009026 -0.203963 0.002934 3 O -0.027951 -0.026020 -0.006968 0.026984 0.024294 0.000066 4 N 0.274831 0.206265 -0.002082 -0.061300 -0.220418 -0.001005 5 C -0.883301 0.153125 -0.350979 -0.356678 0.756550 0.007350 6 C 1.401794 -0.807144 -0.583179 1.075877 -1.029156 -0.103113 7 C 7.570775 -0.742786 0.117204 0.578272 -1.261540 -0.004048 8 C -0.742786 7.368046 0.238642 -0.192474 -0.707326 -0.000297 9 C 0.117204 0.238642 5.841062 0.344820 0.565283 0.030246 10 C 0.578272 -0.192474 0.344820 7.703022 -2.523080 -0.078747 11 C -1.261540 -0.707326 0.565283 -2.523080 11.366671 0.495987 12 H -0.004048 -0.000297 0.030246 -0.078747 0.495987 0.596765 13 H 0.002987 0.018128 -0.077481 0.418109 -0.065688 -0.009246 14 H 0.009131 -0.051585 0.426300 -0.049731 0.001075 -0.000486 15 H -0.053361 0.427626 -0.072185 0.018254 -0.003671 0.000122 16 H 0.402216 -0.080790 0.022363 -0.003399 0.033640 -0.000471 17 C 0.090621 -0.024452 0.014818 -0.059760 0.103461 0.000510 18 C -0.022290 -0.007815 0.002012 -0.023485 0.017198 -0.000470 19 C -0.011547 0.000241 -0.000696 -0.001910 -0.012833 0.000156 20 C -0.000211 0.000243 -0.000054 0.000512 -0.000625 -0.000011 21 C -0.002338 0.000350 0.000200 -0.010260 -0.011235 0.000389 22 C -0.008454 0.020460 -0.007899 0.014458 -0.074171 0.001749 23 H -0.000419 -0.000008 -0.000021 0.000186 -0.000153 -0.000004 24 H -0.000004 -0.000000 0.000000 0.000001 -0.000005 0.000000 25 H 0.000001 0.000000 -0.000000 -0.000000 -0.000003 0.000000 26 H -0.000014 -0.000001 0.000000 -0.000000 0.000008 -0.000000 27 H -0.000008 0.000127 -0.000021 0.000030 -0.000386 -0.000000 28 H -0.007005 -0.001601 0.000238 0.001106 0.012111 -0.000001 29 H 0.024784 -0.000850 0.000917 0.027742 0.003074 0.000262 30 H -0.010572 -0.000553 -0.000561 0.001067 0.000203 -0.000251 13 14 15 16 17 18 1 C 0.003022 -0.000284 0.001599 0.005083 0.697075 0.431615 2 C -0.000052 -0.000011 0.000090 -0.000615 -5.380970 0.116490 3 O 0.000000 0.000001 -0.000004 -0.001609 -0.236266 -0.174705 4 N -0.000016 0.000064 -0.000104 0.007035 0.390129 0.095367 5 C 0.006615 -0.001082 0.011774 -0.028283 -0.039768 -0.167988 6 C 0.033042 0.002293 0.007806 -0.008493 -0.233618 0.056705 7 C 0.002987 0.009131 -0.053361 0.402216 0.090621 -0.022290 8 C 0.018128 -0.051585 0.427626 -0.080790 -0.024452 -0.007815 9 C -0.077481 0.426300 -0.072185 0.022363 0.014818 0.002012 10 C 0.418109 -0.049731 0.018254 -0.003399 -0.059760 -0.023485 11 C -0.065688 0.001075 -0.003671 0.033640 0.103461 0.017198 12 H -0.009246 -0.000486 0.000122 -0.000471 0.000510 -0.000470 13 H 0.598693 -0.008191 -0.000462 0.000100 0.000017 0.000024 14 H -0.008191 0.598127 -0.008102 -0.000413 -0.000005 0.000000 15 H -0.000462 -0.008102 0.595225 -0.008446 0.000005 0.000000 16 H 0.000100 -0.000413 -0.008446 0.543013 -0.000752 0.000620 17 C 0.000017 -0.000005 0.000005 -0.000752 13.695983 0.064863 18 C 0.000024 0.000000 0.000000 0.000620 0.064863 11.148907 19 C 0.000002 -0.000000 0.000001 0.000071 -1.925060 -2.051405 20 C -0.000001 0.000000 -0.000000 -0.000004 -0.907118 -0.266180 21 C -0.000003 -0.000000 -0.000000 0.000014 1.047142 -0.685848 22 C -0.000055 -0.000000 0.000001 -0.000238 -1.749285 -2.999454 23 H 0.000000 0.000000 -0.000000 0.000000 -0.110157 0.034519 24 H 0.000000 0.000000 0.000000 -0.000000 0.022608 -0.010429 25 H 0.000000 0.000000 0.000000 0.000000 -0.009470 0.031833 26 H -0.000000 0.000000 -0.000000 -0.000000 0.028331 -0.105597 27 H 0.000000 -0.000000 -0.000000 0.000001 -0.129047 0.477878 28 H 0.000000 -0.000000 0.000000 0.000004 -0.166306 0.113233 29 H 0.000016 -0.000000 -0.000000 -0.000019 0.022926 -0.054501 30 H 0.000006 0.000000 -0.000001 0.000020 -0.023852 0.001765 19 20 21 22 23 24 1 C 0.187634 -0.066877 0.330153 -0.688330 0.011249 -0.002090 2 C 0.947913 0.019170 -1.128792 0.828926 0.019682 0.004784 3 O 0.169826 0.009098 -0.015318 0.155427 0.000309 0.000005 4 N -0.069500 -0.010600 0.052998 -0.137374 -0.000931 -0.000019 5 C -0.132301 0.036274 -0.259123 0.218520 -0.008469 0.000014 6 C 0.020711 0.001311 -0.056235 -0.063336 0.000095 -0.000026 7 C -0.011547 -0.000211 -0.002338 -0.008454 -0.000419 -0.000004 8 C 0.000241 0.000243 0.000350 0.020460 -0.000008 -0.000000 9 C -0.000696 -0.000054 0.000200 -0.007899 -0.000021 0.000000 10 C -0.001910 0.000512 -0.010260 0.014458 0.000186 0.000001 11 C -0.012833 -0.000625 -0.011235 -0.074171 -0.000153 -0.000005 12 H 0.000156 -0.000011 0.000389 0.001749 -0.000004 0.000000 13 H 0.000002 -0.000001 -0.000003 -0.000055 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.000000 16 H 0.000071 -0.000004 0.000014 -0.000238 0.000000 -0.000000 17 C -1.925060 -0.907118 1.047142 -1.749285 -0.110157 0.022608 18 C -2.051405 -0.266180 -0.685848 -2.999454 0.034519 -0.010429 19 C 9.097569 0.501816 0.296319 -1.052549 -0.007592 0.023626 20 C 0.501816 5.610964 0.367010 0.396079 0.027521 -0.077419 21 C 0.296319 0.367010 6.844524 -0.810225 -0.063643 0.413097 22 C -1.052549 0.396079 -0.810225 11.937910 0.426519 -0.038567 23 H -0.007592 0.027521 -0.063643 0.426519 0.605334 -0.008640 24 H 0.023626 -0.077419 0.413097 -0.038567 -0.008640 0.604178 25 H -0.074023 0.440193 -0.081882 0.029850 -0.000496 -0.008265 26 H 0.471754 -0.083486 0.035648 -0.014990 0.000130 -0.000455 27 H -0.082613 0.042537 -0.022755 0.035939 -0.000398 0.000108 28 H 0.014189 -0.000890 -0.039745 -0.146503 0.001752 0.000006 29 H -0.005697 0.000876 0.005123 0.064877 -0.000500 -0.000008 30 H -0.006519 0.000792 0.008352 -0.001151 0.000795 0.000025 25 26 27 28 29 30 1 C -0.000618 -0.000034 -0.008978 -0.066191 0.261365 0.476647 2 C -0.000752 0.003826 0.042420 0.566198 -0.118610 0.001210 3 O 0.000004 -0.000023 0.000894 -0.027180 0.009937 0.008324 4 N 0.000009 -0.000084 -0.001378 -0.018548 -0.007881 -0.009865 5 C -0.000064 0.000087 -0.005047 0.044033 0.056288 -0.091527 6 C -0.000005 -0.000008 -0.000011 0.012022 0.045227 -0.017097 7 C 0.000001 -0.000014 -0.000008 -0.007005 0.024784 -0.010572 8 C 0.000000 -0.000001 0.000127 -0.001601 -0.000850 -0.000553 9 C -0.000000 0.000000 -0.000021 0.000238 0.000917 -0.000561 10 C -0.000000 -0.000000 0.000030 0.001106 0.027742 0.001067 11 C -0.000003 0.000008 -0.000386 0.012111 0.003074 0.000203 12 H 0.000000 -0.000000 -0.000000 -0.000001 0.000262 -0.000251 13 H 0.000000 -0.000000 0.000000 0.000000 0.000016 0.000006 14 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 16 H 0.000000 -0.000000 0.000001 0.000004 -0.000019 0.000020 17 C -0.009470 0.028331 -0.129047 -0.166306 0.022926 -0.023852 18 C 0.031833 -0.105597 0.477878 0.113233 -0.054501 0.001765 19 C -0.074023 0.471754 -0.082613 0.014189 -0.005697 -0.006519 20 C 0.440193 -0.083486 0.042537 -0.000890 0.000876 0.000792 21 C -0.081882 0.035648 -0.022755 -0.039745 0.005123 0.008352 22 C 0.029850 -0.014990 0.035939 -0.146503 0.064877 -0.001151 23 H -0.000496 0.000130 -0.000398 0.001752 -0.000500 0.000795 24 H -0.008265 -0.000455 0.000108 0.000006 -0.000008 0.000025 25 H 0.605816 -0.008319 -0.000434 -0.000002 0.000000 -0.000001 26 H -0.008319 0.600474 -0.007356 0.000028 -0.000001 0.000013 27 H -0.000434 -0.007356 0.547324 0.000065 -0.000044 0.000312 28 H -0.000002 0.000028 0.000065 0.592680 -0.013639 0.007798 29 H 0.000000 -0.000001 -0.000044 -0.013639 0.595741 -0.043302 30 H -0.000001 0.000013 0.000312 0.007798 -0.043302 0.560943 Mulliken charges: 1 1 C -0.458315 2 C -0.270402 3 O -0.024710 4 N -0.421520 5 C 0.503728 6 C 0.817616 7 C 0.133468 8 C -0.157368 9 C -0.159810 10 C -0.098667 11 C -1.025057 12 H 0.087160 13 H 0.080434 14 H 0.082899 15 H 0.083832 16 H 0.119353 17 C 0.817399 18 C -0.022864 19 C -0.297583 20 C -0.040919 21 C -0.213919 22 C -0.338135 23 H 0.073338 24 H 0.077473 25 H 0.076627 26 H 0.080071 27 H 0.110842 28 H 0.122147 29 H 0.125898 30 H 0.136982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.195435 2 C -0.148255 3 O -0.024710 4 N -0.421520 5 C 0.503728 6 C 0.817616 7 C 0.252821 8 C -0.073535 9 C -0.076911 10 C -0.018232 11 C -0.937896 17 C 0.817399 18 C 0.087978 19 C -0.217512 20 C 0.035708 21 C -0.136446 22 C -0.264796 Electronic spatial extent (au): = 5440.9219 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9730 Y= 3.3977 Z= 0.0188 Tot= 3.5343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9395 YY= -99.7891 ZZ= -100.7294 XY= 0.3037 XZ= -0.5526 YZ= 3.2633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5465 YY= -4.3031 ZZ= -5.2434 XY= 0.3037 XZ= -0.5526 YZ= 3.2633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2101 YYY= 13.4229 ZZZ= 8.2494 XYY= -4.4139 XXY= 4.3015 XXZ= -26.8616 XZZ= 9.7423 YZZ= -4.1916 YYZ= -2.1766 XYZ= 7.4913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6012.9163 YYYY= -813.1873 ZZZZ= -285.0217 XXXY= 40.6106 XXXZ= -50.5451 YYYX= -7.7348 YYYZ= 15.4878 ZZZX= -3.7629 ZZZY= 0.4784 XXYY= -1134.5973 XXZZ= -1198.7408 YYZZ= -188.6574 XXYZ= 19.8579 YYXZ= 4.7358 ZZXY= -7.0314 N-N= 1.083071306770D+03 E-N=-3.817253131110D+03 KE= 7.080271861981D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023546429 0.000937952 -0.010734325 2 6 0.013049410 -0.006676400 0.001162303 3 8 -0.017982424 -0.016940447 -0.056912574 4 7 0.038218525 0.000442344 0.045813665 5 6 -0.059235563 0.039711732 0.105992848 6 6 0.014775969 -0.011023044 -0.033769558 7 6 0.060017549 -0.009638074 0.037630407 8 6 0.058214708 -0.019418727 -0.003191646 9 6 0.016474624 -0.021134297 -0.061476726 10 6 -0.040902955 0.000672280 -0.048756682 11 6 -0.065210967 0.020167924 -0.004509622 12 1 0.011455760 -0.003167049 0.002551426 13 1 0.006942484 0.000286804 0.009975493 14 1 -0.003584087 0.003757679 0.010593031 15 1 -0.011083050 0.004310432 0.002939745 16 1 -0.012872689 0.002580877 -0.005548157 17 6 0.030357599 -0.039032922 -0.015084348 18 6 0.064466211 -0.004054525 0.011932287 19 6 0.031703989 0.042538991 0.032980457 20 6 -0.028797193 0.053472030 0.026649263 21 6 -0.062772387 0.008194060 -0.009080108 22 6 -0.035507488 -0.042581366 -0.033246906 23 1 0.004880122 0.006613937 0.005784214 24 1 0.011331627 -0.001955694 0.001368010 25 1 0.004944671 -0.009428761 -0.004525713 26 1 -0.005968280 -0.007984303 -0.006124149 27 1 -0.013263818 0.001327817 -0.001976675 28 1 0.007089618 0.009161620 -0.005536712 29 1 0.010258792 0.010997863 0.002035453 30 1 -0.003454329 -0.012138731 0.003065300 ------------------------------------------------------------------- Cartesian Forces: Max 0.105992848 RMS 0.028637295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104701689 RMS 0.018302022 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00449 0.00704 0.01447 0.01716 0.01972 Eigenvalues --- 0.02773 0.02777 0.02792 0.02808 0.02816 Eigenvalues --- 0.02837 0.02839 0.02843 0.02847 0.02851 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02859 Eigenvalues --- 0.02862 0.02869 0.02876 0.04390 0.04820 Eigenvalues --- 0.04995 0.05958 0.08104 0.08311 0.09455 Eigenvalues --- 0.15194 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20943 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23470 0.23483 0.24229 0.24996 Eigenvalues --- 0.24999 0.24999 0.28227 0.30242 0.31685 Eigenvalues --- 0.31889 0.31928 0.32055 0.32082 0.33226 Eigenvalues --- 0.33236 0.33245 0.33262 0.33265 0.33282 Eigenvalues --- 0.33283 0.33322 0.33331 0.33406 0.33409 Eigenvalues --- 0.49772 0.50071 0.50106 0.50298 0.55388 Eigenvalues --- 0.55716 0.56370 0.56453 0.56608 0.56615 Eigenvalues --- 0.56735 0.56749 0.57011 0.73430 RFO step: Lambda=-9.25362040D-02 EMin= 4.49183092D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.05180805 RMS(Int)= 0.00037240 Iteration 2 RMS(Cart)= 0.00073723 RMS(Int)= 0.00010791 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00010791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90071 -0.00903 0.00000 -0.01825 -0.01836 2.88234 R2 2.85704 0.00512 0.00000 0.01299 0.01263 2.86967 R3 2.10694 -0.01459 0.00000 -0.02617 -0.02617 2.08077 R4 2.10744 -0.01211 0.00000 -0.02174 -0.02174 2.08569 R5 2.83535 -0.01749 0.00000 -0.03367 -0.03337 2.80198 R6 2.84347 0.00845 0.00000 0.01522 0.01522 2.85870 R7 2.10977 -0.01254 0.00000 -0.02258 -0.02258 2.08719 R8 2.80215 -0.03735 0.00000 -0.06548 -0.06519 2.73696 R9 2.39026 0.02227 0.00000 0.01978 0.01968 2.40994 R10 2.54789 0.10470 0.00000 0.12013 0.12013 2.66802 R11 2.54782 0.06186 0.00000 0.07115 0.07117 2.61899 R12 2.54640 0.06025 0.00000 0.06917 0.06918 2.61558 R13 2.53730 0.04756 0.00000 0.05352 0.05352 2.59082 R14 2.08558 -0.01288 0.00000 -0.02246 -0.02246 2.06312 R15 2.53323 0.05806 0.00000 0.06470 0.06468 2.59792 R16 2.08657 -0.01218 0.00000 -0.02127 -0.02127 2.06531 R17 2.53302 0.05397 0.00000 0.06014 0.06012 2.59314 R18 2.08623 -0.01180 0.00000 -0.02059 -0.02059 2.06565 R19 2.53719 0.05118 0.00000 0.05766 0.05766 2.59485 R20 2.08638 -0.01209 0.00000 -0.02111 -0.02111 2.06527 R21 2.08338 -0.01157 0.00000 -0.02012 -0.02012 2.06327 R22 2.53818 0.05661 0.00000 0.06405 0.06406 2.60224 R23 2.53969 0.05519 0.00000 0.06250 0.06251 2.60220 R24 2.53628 0.05434 0.00000 0.06119 0.06120 2.59747 R25 2.08490 -0.01346 0.00000 -0.02345 -0.02345 2.06145 R26 2.53596 0.05247 0.00000 0.05886 0.05886 2.59481 R27 2.08593 -0.01169 0.00000 -0.02040 -0.02040 2.06553 R28 2.53622 0.05301 0.00000 0.05938 0.05937 2.59558 R29 2.08588 -0.01157 0.00000 -0.02017 -0.02017 2.06571 R30 2.53616 0.05220 0.00000 0.05856 0.05855 2.59471 R31 2.08558 -0.01157 0.00000 -0.02018 -0.02018 2.06540 R32 2.08474 -0.01003 0.00000 -0.01746 -0.01746 2.06728 A1 1.82539 -0.01554 0.00000 -0.03458 -0.03499 1.79040 A2 1.92422 0.00685 0.00000 0.01896 0.01913 1.94336 A3 1.93375 0.00320 0.00000 0.00478 0.00497 1.93872 A4 1.97713 0.00608 0.00000 0.01077 0.01111 1.98824 A5 1.88709 0.00414 0.00000 0.01287 0.01292 1.90002 A6 1.91466 -0.00491 0.00000 -0.01317 -0.01335 1.90130 A7 1.80343 -0.00108 0.00000 -0.00462 -0.00459 1.79884 A8 1.98163 0.00142 0.00000 0.01287 0.01279 1.99442 A9 1.94347 0.00031 0.00000 -0.00481 -0.00487 1.93860 A10 1.93892 0.00304 0.00000 0.00765 0.00763 1.94655 A11 1.87334 -0.00322 0.00000 -0.01080 -0.01090 1.86243 A12 1.91763 -0.00068 0.00000 -0.00156 -0.00151 1.91613 A13 1.80774 0.03043 0.00000 0.06175 0.06249 1.87023 A14 2.01343 -0.03286 0.00000 -0.06962 -0.06948 1.94395 A15 1.89253 0.01963 0.00000 0.04935 0.04887 1.94140 A16 2.20901 -0.00584 0.00000 -0.01605 -0.01583 2.19319 A17 2.18153 -0.01382 0.00000 -0.03338 -0.03315 2.14837 A18 2.11408 0.00183 0.00000 0.00358 0.00356 2.11764 A19 2.11944 -0.00129 0.00000 -0.00318 -0.00320 2.11624 A20 2.04965 -0.00053 0.00000 -0.00039 -0.00036 2.04929 A21 2.12051 -0.00137 0.00000 -0.00295 -0.00293 2.11757 A22 2.11816 -0.00568 0.00000 -0.01722 -0.01722 2.10093 A23 2.04452 0.00705 0.00000 0.02016 0.02016 2.06468 A24 2.09694 0.00124 0.00000 0.00241 0.00240 2.09934 A25 2.09650 -0.00199 0.00000 -0.00522 -0.00521 2.09129 A26 2.08975 0.00075 0.00000 0.00281 0.00281 2.09256 A27 2.08140 0.00112 0.00000 0.00182 0.00180 2.08319 A28 2.10097 -0.00034 0.00000 -0.00027 -0.00025 2.10072 A29 2.10082 -0.00078 0.00000 -0.00156 -0.00154 2.09927 A30 2.09803 -0.00004 0.00000 -0.00040 -0.00041 2.09761 A31 2.08873 0.00131 0.00000 0.00401 0.00402 2.09274 A32 2.09643 -0.00128 0.00000 -0.00361 -0.00360 2.09283 A33 2.11985 -0.00042 0.00000 -0.00050 -0.00048 2.11937 A34 2.11988 -0.00367 0.00000 -0.01114 -0.01115 2.10873 A35 2.04344 0.00409 0.00000 0.01164 0.01163 2.05507 A36 2.08549 0.01120 0.00000 0.02401 0.02400 2.10949 A37 2.11797 -0.00893 0.00000 -0.01958 -0.01959 2.09839 A38 2.07967 -0.00226 0.00000 -0.00442 -0.00440 2.07527 A39 2.10406 -0.00059 0.00000 -0.00084 -0.00082 2.10324 A40 2.08683 -0.00031 0.00000 -0.00137 -0.00138 2.08544 A41 2.09230 0.00091 0.00000 0.00221 0.00220 2.09450 A42 2.09400 0.00158 0.00000 0.00373 0.00373 2.09773 A43 2.09497 -0.00118 0.00000 -0.00300 -0.00300 2.09198 A44 2.09421 -0.00041 0.00000 -0.00073 -0.00073 2.09348 A45 2.09094 -0.00091 0.00000 -0.00282 -0.00284 2.08809 A46 2.09610 0.00070 0.00000 0.00213 0.00214 2.09824 A47 2.09615 0.00021 0.00000 0.00070 0.00071 2.09686 A48 2.09451 0.00074 0.00000 0.00105 0.00103 2.09554 A49 2.09423 0.00003 0.00000 0.00065 0.00066 2.09489 A50 2.09444 -0.00077 0.00000 -0.00169 -0.00168 2.09275 A51 2.10319 0.00144 0.00000 0.00330 0.00330 2.10649 A52 2.09100 -0.00021 0.00000 -0.00014 -0.00014 2.09086 A53 2.08898 -0.00123 0.00000 -0.00316 -0.00316 2.08583 D1 0.37074 -0.00552 0.00000 -0.01529 -0.01532 0.35542 D2 2.47278 -0.00177 0.00000 -0.00216 -0.00216 2.47063 D3 -1.63503 -0.00133 0.00000 0.00189 0.00186 -1.63317 D4 2.50169 -0.00387 0.00000 -0.01293 -0.01306 2.48863 D5 -1.67945 -0.00012 0.00000 0.00020 0.00010 -1.67935 D6 0.49592 0.00032 0.00000 0.00425 0.00411 0.50004 D7 -1.65859 -0.00331 0.00000 -0.01357 -0.01355 -1.67215 D8 0.44345 0.00043 0.00000 -0.00044 -0.00039 0.44306 D9 2.61882 0.00088 0.00000 0.00361 0.00362 2.62245 D10 -0.27101 0.00075 0.00000 0.00504 0.00496 -0.26606 D11 2.88608 0.00246 0.00000 0.01155 0.01161 2.89770 D12 -2.36693 -0.00088 0.00000 -0.00159 -0.00161 -2.36854 D13 0.79016 0.00084 0.00000 0.00491 0.00505 0.79522 D14 1.79041 -0.00155 0.00000 -0.00104 -0.00125 1.78916 D15 -1.33568 0.00017 0.00000 0.00547 0.00541 -1.33027 D16 -0.33687 -0.00398 0.00000 -0.00695 -0.00700 -0.34387 D17 -2.46779 -0.00661 0.00000 -0.02348 -0.02350 -2.49129 D18 1.71863 -0.00554 0.00000 -0.01927 -0.01925 1.69938 D19 -1.99877 0.00010 0.00000 0.00057 0.00048 -1.99829 D20 1.13242 0.00037 0.00000 0.00243 0.00235 1.13476 D21 0.02490 0.00168 0.00000 0.00811 0.00821 0.03311 D22 -3.12710 0.00195 0.00000 0.00997 0.01007 -3.11703 D23 2.09518 -0.00085 0.00000 -0.00151 -0.00153 2.09365 D24 -1.05682 -0.00058 0.00000 0.00034 0.00033 -1.05649 D25 0.19348 -0.00047 0.00000 0.00105 0.00132 0.19481 D26 0.05181 0.00177 0.00000 0.00006 0.00015 0.05196 D27 -3.10498 0.00017 0.00000 -0.00614 -0.00614 -3.11112 D28 -3.13886 -0.00050 0.00000 -0.00125 -0.00119 -3.14005 D29 0.00909 -0.00053 0.00000 -0.00148 -0.00142 0.00767 D30 0.02069 0.00120 0.00000 0.00557 0.00551 0.02621 D31 -3.11455 0.00116 0.00000 0.00534 0.00528 -3.10926 D32 -3.13754 -0.00005 0.00000 -0.00031 -0.00031 -3.13785 D33 0.00510 0.00001 0.00000 0.00008 0.00007 0.00518 D34 -0.00206 -0.00002 0.00000 -0.00010 -0.00010 -0.00216 D35 3.14059 0.00004 0.00000 0.00029 0.00028 3.14087 D36 3.13631 0.00006 0.00000 0.00034 0.00034 3.13665 D37 0.00197 -0.00002 0.00000 -0.00011 -0.00010 0.00187 D38 0.00085 0.00002 0.00000 0.00011 0.00011 0.00096 D39 -3.13349 -0.00006 0.00000 -0.00034 -0.00034 -3.13383 D40 0.00197 -0.00001 0.00000 -0.00007 -0.00007 0.00191 D41 -3.14029 0.00004 0.00000 0.00022 0.00022 -3.14007 D42 -3.14063 -0.00008 0.00000 -0.00046 -0.00046 -3.14109 D43 0.00029 -0.00003 0.00000 -0.00017 -0.00017 0.00012 D44 -0.00061 0.00004 0.00000 0.00023 0.00023 -0.00038 D45 3.13967 0.00007 0.00000 0.00044 0.00044 3.14011 D46 -3.14153 -0.00001 0.00000 -0.00006 -0.00006 -3.14159 D47 -0.00125 0.00002 0.00000 0.00015 0.00015 -0.00110 D48 -0.00058 -0.00004 0.00000 -0.00023 -0.00023 -0.00080 D49 3.13896 0.00002 0.00000 0.00013 0.00013 3.13910 D50 -3.14086 -0.00007 0.00000 -0.00044 -0.00044 -3.14130 D51 -0.00132 -0.00002 0.00000 -0.00008 -0.00008 -0.00140 D52 0.00045 0.00001 0.00000 0.00005 0.00005 0.00050 D53 3.13509 0.00006 0.00000 0.00040 0.00040 3.13549 D54 -3.13908 -0.00005 0.00000 -0.00032 -0.00031 -3.13940 D55 -0.00444 -0.00000 0.00000 0.00003 0.00003 -0.00441 D56 3.13243 -0.00005 0.00000 -0.00001 0.00001 3.13245 D57 -0.00662 0.00005 0.00000 0.00056 0.00058 -0.00605 D58 0.00101 -0.00027 0.00000 -0.00173 -0.00173 -0.00071 D59 -3.13804 -0.00017 0.00000 -0.00116 -0.00116 -3.13921 D60 -3.13001 -0.00009 0.00000 -0.00039 -0.00037 -3.13037 D61 0.00832 0.00007 0.00000 0.00057 0.00059 0.00891 D62 0.00122 0.00026 0.00000 0.00163 0.00163 0.00284 D63 3.13954 0.00042 0.00000 0.00259 0.00258 -3.14106 D64 -0.00265 0.00013 0.00000 0.00087 0.00088 -0.00177 D65 -3.14113 0.00001 0.00000 0.00009 0.00009 -3.14104 D66 3.13640 0.00003 0.00000 0.00030 0.00031 3.13671 D67 -0.00208 -0.00009 0.00000 -0.00049 -0.00049 -0.00257 D68 0.00204 0.00002 0.00000 0.00010 0.00010 0.00214 D69 -3.13719 -0.00015 0.00000 -0.00093 -0.00093 -3.13812 D70 3.14052 0.00014 0.00000 0.00088 0.00089 3.14141 D71 0.00130 -0.00003 0.00000 -0.00014 -0.00014 0.00115 D72 0.00018 -0.00003 0.00000 -0.00019 -0.00020 -0.00002 D73 -3.13933 -0.00018 0.00000 -0.00108 -0.00108 -3.14041 D74 3.13940 0.00014 0.00000 0.00083 0.00083 3.14023 D75 -0.00011 -0.00001 0.00000 -0.00005 -0.00005 -0.00016 D76 -0.00181 -0.00011 0.00000 -0.00068 -0.00068 -0.00249 D77 -3.14014 -0.00028 0.00000 -0.00164 -0.00163 3.14141 D78 3.13770 0.00004 0.00000 0.00021 0.00020 3.13790 D79 -0.00063 -0.00013 0.00000 -0.00076 -0.00075 -0.00139 Item Value Threshold Converged? Maximum Force 0.104702 0.000450 NO RMS Force 0.018302 0.000300 NO Maximum Displacement 0.149060 0.001800 NO RMS Displacement 0.051666 0.001200 NO Predicted change in Energy=-4.744632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022879 0.010778 0.000678 2 6 0 -0.004532 0.012523 1.525837 3 8 0 1.443530 -0.012429 1.843677 4 7 0 2.131793 -0.492714 0.663298 5 6 0 1.353251 -0.529644 -0.346087 6 6 0 1.759335 -0.993410 -1.616266 7 6 0 3.042102 -1.471326 -1.832712 8 6 0 3.437680 -1.917607 -3.067216 9 6 0 2.560530 -1.897149 -4.125587 10 6 0 1.285915 -1.426329 -3.933996 11 6 0 0.893086 -0.981518 -2.695719 12 1 0 -0.128061 -0.609942 -2.589464 13 1 0 0.581984 -1.403862 -4.769699 14 1 0 2.874981 -2.251364 -5.110731 15 1 0 4.454948 -2.290772 -3.209954 16 1 0 3.765148 -1.501708 -1.015271 17 6 0 -0.690434 1.205254 2.154620 18 6 0 0.025621 2.129503 2.882139 19 6 0 -0.603355 3.216274 3.441273 20 6 0 -1.955293 3.391653 3.277092 21 6 0 -2.676338 2.473762 2.553120 22 6 0 -2.046272 1.387612 1.997608 23 1 0 -2.629420 0.662092 1.422894 24 1 0 -3.752554 2.607689 2.417508 25 1 0 -2.455430 4.257487 3.718812 26 1 0 -0.024628 3.943701 4.016291 27 1 0 1.100588 1.995560 3.010625 28 1 0 -0.434342 -0.921515 1.929246 29 1 0 -0.853023 -0.598367 -0.389471 30 1 0 -0.113870 1.036549 -0.396403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525270 0.000000 3 O 2.355321 1.482743 0.000000 4 N 2.309801 2.358627 1.448335 0.000000 5 C 1.518564 2.375210 2.251828 1.275285 0.000000 6 C 2.607525 3.741115 3.610160 2.363437 1.411855 7 C 3.866789 4.771126 4.266105 2.831327 2.439064 8 C 5.010600 6.055606 5.632336 4.201475 3.698084 9 C 5.228791 6.493457 6.358614 5.008960 4.196690 10 C 4.388608 5.791833 5.950249 4.766787 3.698874 11 C 3.015659 4.428925 4.674210 3.613353 2.436537 12 H 2.665556 4.163943 4.741271 3.962467 2.689511 13 H 5.012341 6.479500 6.812862 5.722723 4.574653 14 H 6.296140 7.580291 7.444842 6.081496 5.289784 15 H 5.971283 6.900713 6.308618 4.861290 4.574256 16 H 4.203440 4.791723 3.972586 2.550198 2.685137 17 C 2.551836 1.512758 2.476538 3.615536 3.666069 18 C 3.576893 2.514373 2.770693 4.029297 4.388065 19 C 4.738127 3.780411 4.143257 5.380964 5.674884 20 C 5.089148 4.276784 5.019407 6.214861 6.280961 21 C 4.429683 3.775123 4.863925 5.957309 5.802020 22 C 3.158722 2.506420 3.763313 4.772027 4.552531 23 H 3.039896 2.706026 4.149814 4.957794 4.517876 24 H 5.147377 4.645173 5.847528 6.878611 6.599209 25 H 6.146248 5.369894 6.078668 7.276207 7.344800 26 H 5.620768 4.653700 4.746230 5.964435 6.398415 27 H 3.776416 2.712623 2.347637 3.572791 4.208089 28 H 2.181249 1.104492 2.088100 2.893362 2.919965 29 H 1.101096 2.182092 3.256444 3.166799 2.207771 30 H 1.103702 2.180732 2.922979 2.916267 2.146611 6 7 8 9 10 6 C 0.000000 7 C 1.385909 0.000000 8 C 2.403380 1.371003 0.000000 9 C 2.784843 2.381284 1.374758 0.000000 10 C 2.404874 2.738907 2.371235 1.372233 0.000000 11 C 1.384106 2.367058 2.736646 2.379763 1.373136 12 H 2.157876 3.371141 3.827890 3.353372 2.115085 13 H 3.390983 3.831791 3.364131 2.138424 1.092896 14 H 3.877938 3.373692 2.145688 1.093095 2.142550 15 H 3.389589 2.136450 1.092913 2.140593 3.363668 16 H 2.154726 1.091755 2.119124 3.358801 3.830304 17 C 5.005504 6.082329 7.352629 7.722349 6.921158 18 C 5.744040 6.655445 7.963421 8.470414 7.790506 19 C 6.991598 7.942158 9.222100 9.665125 8.917269 20 C 7.547992 8.644803 9.875355 10.156955 9.258411 21 C 7.005730 8.215826 9.394334 9.546454 8.543584 22 C 5.762985 6.981148 8.163985 8.337014 7.362450 23 H 5.589129 6.878707 7.976569 8.016917 6.956122 24 H 7.721409 8.992779 10.112367 10.146954 9.055444 25 H 8.590647 9.688219 10.904619 11.161272 10.240552 26 H 7.699564 8.540385 9.824387 10.348369 9.683068 27 H 5.547613 6.264718 7.597041 8.258943 7.744123 28 H 4.169897 5.151727 6.399171 6.825110 6.131210 29 H 2.912988 4.244644 5.226935 5.224725 4.221876 30 H 3.019552 4.279320 5.336083 5.446633 4.532078 11 12 13 14 15 11 C 0.000000 12 H 1.091833 0.000000 13 H 2.139287 2.426500 0.000000 14 H 3.372343 4.250802 2.468278 0.000000 15 H 3.829548 4.920789 4.268402 2.472003 0.000000 16 H 3.367973 4.293065 4.923193 4.257602 2.432093 17 C 5.551153 5.110531 7.508177 8.800325 8.214365 18 C 6.445421 6.120998 8.446587 9.549703 8.733347 19 C 7.584422 7.157906 9.495828 10.729895 10.007637 20 C 7.931731 7.332668 9.704926 11.204051 10.745366 21 C 7.227036 6.515298 8.903724 10.577266 10.332910 22 C 6.023282 5.358263 7.777950 9.380265 9.105771 23 H 5.663257 4.896314 7.275267 9.026346 8.964985 24 H 7.785208 6.968490 9.302511 11.144909 11.091723 25 H 8.933417 8.300774 10.645731 12.195871 11.774583 26 H 8.375623 8.023861 10.303302 11.405660 10.542953 27 H 6.439597 6.297556 8.506378 9.334948 8.265590 28 H 4.812065 4.539783 6.792750 7.891857 7.224361 29 H 2.917959 2.316392 4.679153 6.238647 6.244510 30 H 3.220777 2.742380 5.056237 6.478309 6.313574 16 17 18 19 20 16 H 0.000000 17 C 6.101480 0.000000 18 C 6.508422 1.377046 0.000000 19 C 7.823295 2.388987 1.374523 0.000000 20 C 8.665610 2.764083 2.381813 1.373117 0.000000 21 C 8.368423 2.389922 2.743602 2.374320 1.373523 22 C 7.155293 1.377027 2.371821 2.740471 2.379398 23 H 7.177547 2.142455 3.366294 3.834402 3.367937 24 H 9.229677 3.378241 3.836554 3.366886 2.140942 25 H 9.709555 3.857205 3.374011 2.142740 1.093125 26 H 8.326553 3.377604 2.140126 1.093033 2.139775 27 H 5.961426 2.136607 1.090872 2.139865 3.370236 28 H 5.161639 2.153955 3.229285 4.408638 4.767956 29 H 4.747120 3.122800 4.349336 5.411877 5.529823 30 H 4.676807 2.620803 3.458735 4.440558 4.736235 21 22 23 24 25 21 C 0.000000 22 C 1.373061 0.000000 23 H 2.135827 1.093955 0.000000 24 H 1.092963 2.139229 2.456833 0.000000 25 H 2.142268 3.371369 4.269470 2.469363 0.000000 26 H 3.366475 3.833498 4.927434 4.270652 2.468958 27 H 3.834469 3.361329 4.267551 4.927421 4.273535 28 H 4.116269 2.816924 2.753647 4.868697 5.840326 29 H 4.628314 3.326575 2.833551 5.154144 6.559345 30 H 4.163113 3.096565 3.126988 4.860720 5.726460 26 27 28 29 30 26 H 0.000000 27 H 2.464290 0.000000 28 H 5.309797 3.469109 0.000000 29 H 6.381798 4.701670 2.378270 0.000000 30 H 5.285013 3.741985 3.057018 1.794253 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 6 0 0.035034 0.553331 0.353037 2 6 0 1.146086 -0.340942 0.893675 3 8 0 0.695164 -1.701775 0.515084 4 7 0 -0.728498 -1.624649 0.260307 5 6 0 -1.126112 -0.414167 0.205649 6 6 0 -2.476550 -0.054699 0.004566 7 6 0 -3.467747 -1.015723 -0.116701 8 6 0 -4.778458 -0.666662 -0.316302 9 6 0 -5.137752 0.657475 -0.403064 10 6 0 -4.172093 1.625552 -0.287512 11 6 0 -2.860619 1.271947 -0.086261 12 1 0 -2.124428 2.074228 -0.005834 13 1 0 -4.447408 2.680888 -0.357443 14 1 0 -6.182189 0.937201 -0.563570 15 1 0 -5.540399 -1.444904 -0.407104 16 1 0 -3.218626 -2.076782 -0.053301 17 6 0 2.518030 -0.035104 0.334505 18 6 0 3.178731 -0.949154 -0.455584 19 6 0 4.420539 -0.659281 -0.968614 20 6 0 5.014321 0.549027 -0.698681 21 6 0 4.361694 1.465676 0.088973 22 6 0 3.122347 1.172888 0.602382 23 1 0 2.610816 1.909581 1.228767 24 1 0 4.827948 2.429857 0.306991 25 1 0 6.000478 0.781341 -1.109104 26 1 0 4.935291 -1.392382 -1.594964 27 1 0 2.707823 -1.908213 -0.675709 28 1 0 1.177280 -0.312315 1.997355 29 1 0 -0.168735 1.394948 1.033164 30 1 0 0.295622 0.952318 -0.642484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5666414 0.2018560 0.1865323 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 1068.2193962925 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= 1.53D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.71D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002738 0.000229 0.000107 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) = -709.540301941 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008196390 -0.000969835 -0.008052453 2 6 0.010959089 -0.000451653 0.002430568 3 8 -0.006348097 -0.008171223 -0.026986922 4 7 0.005136703 0.003388863 0.024697281 5 6 -0.026058229 0.014727433 0.041249582 6 6 0.008737502 -0.005900195 -0.020647405 7 6 0.022027758 -0.003788760 0.014566600 8 6 0.019229319 -0.006627921 -0.001157347 9 6 0.005592202 -0.007419475 -0.021906343 10 6 -0.012895185 -0.000109281 -0.017556149 11 6 -0.023911211 0.008306207 0.000190991 12 1 0.005411960 -0.001483112 0.001781739 13 1 0.003299602 0.000141025 0.004991830 14 1 -0.001744679 0.001845352 0.005347576 15 1 -0.005385823 0.002159075 0.001423794 16 1 -0.006459097 0.001506257 -0.002178873 17 6 0.014090026 -0.012507359 -0.003285559 18 6 0.022946804 -0.001419460 0.003765973 19 6 0.010534236 0.014977498 0.011266867 20 6 -0.010272787 0.019255760 0.009954780 21 6 -0.022444558 0.002410273 -0.003279849 22 6 -0.013197455 -0.016300250 -0.012135177 23 1 0.002402559 0.003411680 0.003128028 24 1 0.005646860 -0.000990946 0.000572468 25 1 0.002591679 -0.004751371 -0.002297731 26 1 -0.002757583 -0.004107048 -0.003062077 27 1 -0.005928147 0.000127462 -0.000952285 28 1 0.002944784 0.003834708 -0.002612547 29 1 0.005897146 0.004742299 0.000051414 30 1 -0.001848987 -0.005836004 0.000691225 ------------------------------------------------------------------- Cartesian Forces: Max 0.041249582 RMS 0.011165166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039350946 RMS 0.006501224 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.59D-02 DEPred=-4.74D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1037D-01 Trust test= 9.67D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00704 0.01412 0.01688 0.01969 Eigenvalues --- 0.02773 0.02777 0.02792 0.02809 0.02816 Eigenvalues --- 0.02837 0.02839 0.02843 0.02847 0.02851 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02860 Eigenvalues --- 0.02862 0.02869 0.02876 0.04384 0.04802 Eigenvalues --- 0.04934 0.05971 0.07932 0.08363 0.09259 Eigenvalues --- 0.15240 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.21026 0.21997 0.22000 0.22000 Eigenvalues --- 0.22001 0.23402 0.23482 0.24848 0.24986 Eigenvalues --- 0.24999 0.25135 0.28338 0.30264 0.30900 Eigenvalues --- 0.31880 0.31965 0.32066 0.32108 0.32578 Eigenvalues --- 0.33229 0.33240 0.33251 0.33264 0.33273 Eigenvalues --- 0.33283 0.33306 0.33329 0.33378 0.33451 Eigenvalues --- 0.50048 0.50296 0.50367 0.50563 0.54767 Eigenvalues --- 0.55716 0.56421 0.56493 0.56612 0.56707 Eigenvalues --- 0.56747 0.57006 0.60760 0.73404 RFO step: Lambda=-4.28604217D-03 EMin= 4.49811928D-03 Quartic linear search produced a step of 0.62096. Iteration 1 RMS(Cart)= 0.07522432 RMS(Int)= 0.00150418 Iteration 2 RMS(Cart)= 0.00301682 RMS(Int)= 0.00020251 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00020250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88234 0.00004 -0.01140 0.01743 0.00601 2.88836 R2 2.86967 -0.00344 0.00784 -0.02144 -0.01395 2.85572 R3 2.08077 -0.00709 -0.01625 -0.01137 -0.02763 2.05314 R4 2.08569 -0.00552 -0.01350 -0.00764 -0.02114 2.06456 R5 2.80198 -0.01249 -0.02072 -0.03671 -0.05711 2.74487 R6 2.85870 -0.00003 0.00945 -0.01407 -0.00462 2.85408 R7 2.08719 -0.00534 -0.01402 -0.00608 -0.02010 2.06708 R8 2.73696 -0.02354 -0.04048 -0.05543 -0.09568 2.64127 R9 2.40994 0.00755 0.01222 0.00014 0.01218 2.42211 R10 2.66802 0.03935 0.07460 0.01017 0.08476 2.75278 R11 2.61899 0.01830 0.04419 -0.00861 0.03559 2.65458 R12 2.61558 0.01716 0.04296 -0.01028 0.03269 2.64828 R13 2.59082 0.01476 0.03323 -0.00442 0.02882 2.61964 R14 2.06312 -0.00595 -0.01395 -0.00814 -0.02209 2.04103 R15 2.59792 0.01921 0.04017 -0.00176 0.03839 2.63631 R16 2.06531 -0.00594 -0.01321 -0.00920 -0.02241 2.04290 R17 2.59314 0.01735 0.03733 -0.00300 0.03432 2.62747 R18 2.06565 -0.00592 -0.01278 -0.00973 -0.02251 2.04314 R19 2.59485 0.01681 0.03580 -0.00204 0.03376 2.62861 R20 2.06527 -0.00594 -0.01311 -0.00935 -0.02246 2.04281 R21 2.06327 -0.00539 -0.01249 -0.00751 -0.02000 2.04327 R22 2.60224 0.01723 0.03978 -0.00634 0.03345 2.63569 R23 2.60220 0.01842 0.03882 -0.00143 0.03739 2.63960 R24 2.59747 0.01749 0.03800 -0.00334 0.03466 2.63213 R25 2.06145 -0.00597 -0.01456 -0.00730 -0.02186 2.03959 R26 2.59481 0.01717 0.03655 -0.00230 0.03424 2.62906 R27 2.06553 -0.00580 -0.01267 -0.00933 -0.02200 2.04353 R28 2.59558 0.01770 0.03686 -0.00119 0.03567 2.63125 R29 2.06571 -0.00588 -0.01253 -0.00989 -0.02241 2.04329 R30 2.59471 0.01669 0.03636 -0.00331 0.03305 2.62776 R31 2.06540 -0.00575 -0.01253 -0.00927 -0.02180 2.04360 R32 2.06728 -0.00519 -0.01084 -0.00899 -0.01983 2.04744 A1 1.79040 -0.00926 -0.02173 -0.02623 -0.04829 1.74211 A2 1.94336 0.00499 0.01188 0.02739 0.03901 1.98237 A3 1.93872 0.00207 0.00309 0.01233 0.01560 1.95431 A4 1.98824 0.00263 0.00690 -0.01354 -0.00584 1.98240 A5 1.90002 0.00239 0.00802 0.00896 0.01743 1.91744 A6 1.90130 -0.00286 -0.00829 -0.00882 -0.01773 1.88357 A7 1.79884 0.00165 -0.00285 0.02023 0.01737 1.81621 A8 1.99442 0.00198 0.00794 0.02807 0.03605 2.03047 A9 1.93860 -0.00082 -0.00302 -0.01213 -0.01524 1.92337 A10 1.94655 -0.00134 0.00474 -0.02042 -0.01647 1.93008 A11 1.86243 -0.00154 -0.00677 -0.01598 -0.02281 1.83962 A12 1.91613 -0.00012 -0.00093 -0.00214 -0.00319 1.91294 A13 1.87023 0.00993 0.03880 -0.00723 0.03224 1.90246 A14 1.94395 -0.00814 -0.04314 0.01374 -0.02963 1.91432 A15 1.94140 0.00603 0.03034 0.00583 0.03536 1.97676 A16 2.19319 -0.00093 -0.00983 0.00208 -0.00755 2.18563 A17 2.14837 -0.00512 -0.02059 -0.00844 -0.02883 2.11954 A18 2.11764 -0.00052 0.00221 -0.00668 -0.00448 2.11316 A19 2.11624 -0.00204 -0.00198 -0.00997 -0.01197 2.10427 A20 2.04929 0.00257 -0.00023 0.01666 0.01646 2.06575 A21 2.11757 -0.00184 -0.00182 -0.01049 -0.01230 2.10527 A22 2.10093 -0.00285 -0.01069 -0.01264 -0.02334 2.07759 A23 2.06468 0.00468 0.01252 0.02313 0.03564 2.10032 A24 2.09934 0.00051 0.00149 0.00167 0.00315 2.10249 A25 2.09129 -0.00095 -0.00324 -0.00359 -0.00682 2.08446 A26 2.09256 0.00044 0.00175 0.00192 0.00367 2.09624 A27 2.08319 0.00033 0.00111 0.00139 0.00248 2.08567 A28 2.10072 -0.00015 -0.00016 -0.00117 -0.00131 2.09940 A29 2.09927 -0.00018 -0.00096 -0.00022 -0.00116 2.09811 A30 2.09761 -0.00012 -0.00026 0.00033 0.00006 2.09767 A31 2.09274 0.00082 0.00249 0.00345 0.00595 2.09869 A32 2.09283 -0.00070 -0.00224 -0.00378 -0.00601 2.08682 A33 2.11937 -0.00145 -0.00030 -0.00956 -0.00985 2.10951 A34 2.10873 -0.00171 -0.00692 -0.00749 -0.01442 2.09431 A35 2.05507 0.00316 0.00722 0.01707 0.02429 2.07936 A36 2.10949 0.00392 0.01490 0.00214 0.01701 2.12651 A37 2.09839 -0.00416 -0.01216 -0.00802 -0.02021 2.07818 A38 2.07527 0.00024 -0.00273 0.00596 0.00322 2.07849 A39 2.10324 -0.00073 -0.00051 -0.00438 -0.00488 2.09835 A40 2.08544 -0.00030 -0.00086 -0.00253 -0.00339 2.08205 A41 2.09450 0.00103 0.00137 0.00691 0.00827 2.10277 A42 2.09773 0.00081 0.00232 0.00212 0.00443 2.10215 A43 2.09198 -0.00081 -0.00186 -0.00390 -0.00576 2.08622 A44 2.09348 0.00000 -0.00046 0.00179 0.00133 2.09481 A45 2.08809 -0.00036 -0.00176 -0.00006 -0.00184 2.08625 A46 2.09824 0.00027 0.00133 0.00017 0.00150 2.09974 A47 2.09686 0.00009 0.00044 -0.00011 0.00033 2.09719 A48 2.09554 0.00008 0.00064 -0.00041 0.00022 2.09576 A49 2.09489 0.00029 0.00041 0.00223 0.00264 2.09753 A50 2.09275 -0.00037 -0.00105 -0.00182 -0.00287 2.08989 A51 2.10649 -0.00004 0.00205 -0.00324 -0.00119 2.10530 A52 2.09086 0.00038 -0.00009 0.00368 0.00358 2.09444 A53 2.08583 -0.00035 -0.00196 -0.00043 -0.00239 2.08344 D1 0.35542 -0.00197 -0.00951 -0.01967 -0.02904 0.32638 D2 2.47063 -0.00143 -0.00134 -0.01590 -0.01669 2.45394 D3 -1.63317 -0.00071 0.00115 -0.00671 -0.00526 -1.63843 D4 2.48863 -0.00189 -0.00811 -0.03761 -0.04631 2.44232 D5 -1.67935 -0.00135 0.00006 -0.03384 -0.03396 -1.71331 D6 0.50004 -0.00063 0.00255 -0.02464 -0.02253 0.47750 D7 -1.67215 -0.00065 -0.00842 -0.02131 -0.02966 -1.70181 D8 0.44306 -0.00011 -0.00024 -0.01754 -0.01731 0.42574 D9 2.62245 0.00061 0.00225 -0.00834 -0.00589 2.61656 D10 -0.26606 0.00084 0.00308 0.03901 0.04194 -0.22412 D11 2.89770 0.00194 0.00721 0.06556 0.07306 2.97075 D12 -2.36854 -0.00058 -0.00100 0.02982 0.02850 -2.34004 D13 0.79522 0.00052 0.00314 0.05637 0.05962 0.85484 D14 1.78916 -0.00043 -0.00077 0.04376 0.04257 1.83173 D15 -1.33027 0.00067 0.00336 0.07031 0.07369 -1.25658 D16 -0.34387 -0.00157 -0.00434 -0.00120 -0.00537 -0.34923 D17 -2.49129 -0.00425 -0.01460 -0.03656 -0.05069 -2.54199 D18 1.69938 -0.00237 -0.01195 -0.01222 -0.02418 1.67520 D19 -1.99829 -0.00041 0.00030 0.03405 0.03443 -1.96386 D20 1.13476 -0.00018 0.00146 0.04496 0.04647 1.18124 D21 0.03311 0.00209 0.00510 0.06435 0.06938 0.10249 D22 -3.11703 0.00232 0.00625 0.07526 0.08143 -3.03560 D23 2.09365 -0.00072 -0.00095 0.03054 0.02960 2.12325 D24 -1.05649 -0.00049 0.00020 0.04145 0.04165 -1.01484 D25 0.19481 0.00014 0.00082 0.02299 0.02360 0.21841 D26 0.05196 0.00086 0.00009 -0.03480 -0.03516 0.01680 D27 -3.11112 -0.00015 -0.00381 -0.06040 -0.06468 3.10739 D28 -3.14005 -0.00027 -0.00074 -0.00556 -0.00592 3.13722 D29 0.00767 -0.00034 -0.00088 -0.00781 -0.00828 -0.00061 D30 0.02621 0.00081 0.00342 0.02379 0.02680 0.05301 D31 -3.10926 0.00075 0.00328 0.02154 0.02444 -3.08482 D32 -3.13785 -0.00004 -0.00019 -0.00143 -0.00162 -3.13947 D33 0.00518 -0.00000 0.00004 -0.00035 -0.00033 0.00485 D34 -0.00216 0.00001 -0.00006 0.00064 0.00059 -0.00156 D35 3.14087 0.00004 0.00018 0.00173 0.00189 -3.14043 D36 3.13665 0.00005 0.00021 0.00171 0.00191 3.13856 D37 0.00187 -0.00003 -0.00007 -0.00085 -0.00089 0.00097 D38 0.00096 -0.00000 0.00007 -0.00038 -0.00032 0.00064 D39 -3.13383 -0.00008 -0.00021 -0.00294 -0.00312 -3.13696 D40 0.00191 -0.00002 -0.00004 -0.00081 -0.00085 0.00105 D41 -3.14007 0.00002 0.00014 0.00032 0.00046 -3.13961 D42 -3.14109 -0.00006 -0.00029 -0.00190 -0.00221 3.13989 D43 0.00012 -0.00002 -0.00011 -0.00077 -0.00090 -0.00078 D44 -0.00038 0.00002 0.00014 0.00066 0.00080 0.00041 D45 3.14011 0.00006 0.00027 0.00209 0.00237 -3.14070 D46 -3.14159 -0.00001 -0.00004 -0.00047 -0.00052 3.14107 D47 -0.00110 0.00002 0.00009 0.00096 0.00105 -0.00005 D48 -0.00080 -0.00002 -0.00014 -0.00040 -0.00054 -0.00134 D49 3.13910 0.00003 0.00008 0.00123 0.00133 3.14043 D50 -3.14130 -0.00006 -0.00027 -0.00184 -0.00211 3.13978 D51 -0.00140 -0.00001 -0.00005 -0.00020 -0.00024 -0.00164 D52 0.00050 0.00001 0.00003 0.00028 0.00031 0.00081 D53 3.13549 0.00006 0.00025 0.00267 0.00294 3.13843 D54 -3.13940 -0.00004 -0.00020 -0.00136 -0.00156 -3.14096 D55 -0.00441 0.00002 0.00002 0.00103 0.00108 -0.00333 D56 3.13245 -0.00000 0.00001 0.00219 0.00235 3.13479 D57 -0.00605 0.00002 0.00036 0.00254 0.00302 -0.00303 D58 -0.00071 -0.00021 -0.00107 -0.00851 -0.00959 -0.01030 D59 -3.13921 -0.00018 -0.00072 -0.00816 -0.00892 3.13506 D60 -3.13037 -0.00005 -0.00023 -0.00285 -0.00294 -3.13331 D61 0.00891 0.00009 0.00036 0.00177 0.00225 0.01116 D62 0.00284 0.00019 0.00101 0.00783 0.00884 0.01169 D63 -3.14106 0.00033 0.00160 0.01245 0.01403 -3.12703 D64 -0.00177 0.00011 0.00055 0.00443 0.00499 0.00322 D65 -3.14104 0.00000 0.00005 0.00039 0.00045 -3.14059 D66 3.13671 0.00008 0.00019 0.00406 0.00430 3.14100 D67 -0.00257 -0.00003 -0.00030 0.00003 -0.00025 -0.00281 D68 0.00214 0.00001 0.00006 0.00047 0.00051 0.00265 D69 -3.13812 -0.00012 -0.00058 -0.00428 -0.00488 3.14019 D70 3.14141 0.00011 0.00055 0.00450 0.00506 -3.13671 D71 0.00115 -0.00001 -0.00009 -0.00025 -0.00032 0.00083 D72 -0.00002 -0.00002 -0.00012 -0.00115 -0.00128 -0.00130 D73 -3.14041 -0.00013 -0.00067 -0.00493 -0.00558 3.13719 D74 3.14023 0.00011 0.00052 0.00360 0.00410 -3.13885 D75 -0.00016 -0.00000 -0.00003 -0.00018 -0.00020 -0.00036 D76 -0.00249 -0.00008 -0.00042 -0.00305 -0.00344 -0.00593 D77 3.14141 -0.00022 -0.00102 -0.00766 -0.00861 3.13280 D78 3.13790 0.00003 0.00013 0.00073 0.00085 3.13875 D79 -0.00139 -0.00011 -0.00047 -0.00388 -0.00432 -0.00570 Item Value Threshold Converged? Maximum Force 0.039351 0.000450 NO RMS Force 0.006501 0.000300 NO Maximum Displacement 0.340525 0.001800 NO RMS Displacement 0.075804 0.001200 NO Predicted change in Energy=-8.315658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098516 -0.022212 -0.037631 2 6 0 -0.044338 0.023560 1.489175 3 8 0 1.375085 -0.025520 1.793559 4 7 0 2.059722 -0.541330 0.689575 5 6 0 1.281012 -0.566417 -0.328172 6 6 0 1.748020 -1.020209 -1.631238 7 6 0 3.054344 -1.506967 -1.804117 8 6 0 3.489796 -1.934083 -3.048965 9 6 0 2.636501 -1.885946 -4.151600 10 6 0 1.341509 -1.404726 -3.994689 11 6 0 0.900920 -0.976363 -2.746783 12 1 0 -0.108488 -0.602511 -2.644642 13 1 0 0.670520 -1.361098 -4.841126 14 1 0 2.978842 -2.220572 -5.121024 15 1 0 4.498470 -2.306884 -3.159758 16 1 0 3.716151 -1.546593 -0.951485 17 6 0 -0.687365 1.221478 2.146868 18 6 0 0.064673 2.180312 2.825392 19 6 0 -0.562512 3.276458 3.412904 20 6 0 -1.943497 3.424895 3.332993 21 6 0 -2.699166 2.466566 2.662668 22 6 0 -2.074404 1.370950 2.077071 23 1 0 -2.674324 0.627886 1.565370 24 1 0 -3.773728 2.569435 2.597706 25 1 0 -2.428190 4.276028 3.791007 26 1 0 0.031585 4.013610 3.935459 27 1 0 1.136040 2.064872 2.886569 28 1 0 -0.463586 -0.895075 1.909718 29 1 0 -0.901297 -0.643030 -0.425652 30 1 0 -0.203717 0.974265 -0.473014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528452 0.000000 3 O 2.350483 1.452523 0.000000 4 N 2.335873 2.320675 1.397701 0.000000 5 C 1.511181 2.325376 2.191611 1.281728 0.000000 6 C 2.635389 3.746862 3.585767 2.390116 1.456711 7 C 3.907108 4.773899 4.237673 2.853108 2.491537 8 C 5.059582 6.075951 5.618243 4.238107 3.761909 9 C 5.280015 6.530807 6.355884 5.057433 4.265807 10 C 4.432079 5.833810 5.950391 4.817013 3.761619 11 C 3.041180 4.453840 4.663007 3.652482 2.482379 12 H 2.670833 4.181449 4.715033 3.977673 2.701490 13 H 5.045551 6.519279 6.804353 5.761124 4.622875 14 H 6.335913 7.607265 7.429788 6.117818 5.346989 15 H 6.008301 6.905118 6.284545 4.886925 4.625921 16 H 4.208390 4.750103 3.915293 2.539171 2.697993 17 C 2.581772 1.510315 2.435885 3.574589 3.632754 18 C 3.615888 2.539476 2.765421 3.993654 4.355337 19 C 4.796114 3.814523 4.156876 5.372908 5.671147 20 C 5.162133 4.309936 5.028739 6.224497 6.303345 21 C 4.499890 3.793873 4.854417 5.965530 5.829744 22 C 3.212009 2.506442 3.732223 4.761613 4.560417 23 H 3.102745 2.699599 4.108129 4.954318 4.544946 24 H 5.212372 4.649588 5.821574 6.880913 6.629082 25 H 6.209728 5.391166 6.079311 7.277856 7.360373 26 H 5.664825 4.680873 4.765218 5.949503 6.380930 27 H 3.798815 2.740978 2.370981 3.531609 4.156833 28 H 2.165025 1.093854 2.037236 2.825061 2.856534 29 H 1.086477 2.201200 3.238539 3.165708 2.185828 30 H 1.092517 2.186190 2.937608 2.961722 2.144551 6 7 8 9 10 6 C 0.000000 7 C 1.404743 0.000000 8 C 2.424644 1.386251 0.000000 9 C 2.809114 2.414310 1.395075 0.000000 10 C 2.428787 2.782600 2.406191 1.390395 0.000000 11 C 1.401407 2.409854 2.776837 2.411036 1.391001 12 H 2.155941 3.395295 3.858007 3.384242 2.137445 13 H 3.403026 3.863588 3.389465 2.148486 1.081010 14 H 3.890296 3.393642 2.153272 1.081183 2.148277 15 H 3.399542 2.136149 1.081055 2.151248 3.387832 16 H 2.147716 1.080065 2.144949 3.394339 3.862660 17 C 5.022982 6.087289 7.375834 7.770127 6.980832 18 C 5.739211 6.630725 7.947816 8.475090 7.810014 19 C 7.017355 7.948592 9.237245 9.700815 8.967230 20 C 7.617732 8.700091 9.948302 10.256731 9.370776 21 C 7.097372 8.297229 9.502195 9.687515 8.696802 22 C 5.837819 7.046282 8.255896 8.461462 7.499275 23 H 5.700144 6.980592 8.114933 8.198045 7.153508 24 H 7.826827 9.089316 10.243308 10.319621 9.242256 25 H 8.653993 9.736870 10.971475 11.256377 10.348849 26 H 7.698935 8.518015 9.803900 10.343639 9.693376 27 H 5.504800 6.200037 7.534081 8.209516 7.709219 28 H 4.176749 5.151972 6.426298 6.879821 6.195171 29 H 2.935061 4.277107 5.275442 5.286165 4.283501 30 H 3.021372 4.306194 5.360602 5.457072 4.522115 11 12 13 14 15 11 C 0.000000 12 H 1.081251 0.000000 13 H 2.141816 2.450888 0.000000 14 H 3.391584 4.275769 2.478989 0.000000 15 H 3.857876 4.939059 4.286573 2.482596 0.000000 16 H 3.387297 4.287882 4.943640 4.287531 2.463034 17 C 5.594727 5.159516 7.572689 8.838045 8.215992 18 C 6.458563 6.139654 8.466648 9.539690 8.695718 19 C 7.626916 7.207385 9.547581 10.751114 9.999357 20 C 8.026547 7.437700 9.826242 11.294739 10.793890 21 C 7.353675 6.655703 9.072636 10.714238 10.415970 22 C 6.134492 5.482148 7.928439 9.499837 9.173523 23 H 5.826718 5.081494 7.495814 9.207598 9.076821 24 H 7.936534 7.139848 9.515075 11.319018 11.196256 25 H 9.022931 8.402305 10.765357 12.282757 11.816366 26 H 8.384982 8.039025 10.311361 11.382936 10.499706 27 H 6.406172 6.265627 8.465887 9.267281 8.183902 28 H 4.852987 4.577541 6.861287 7.939684 7.232897 29 H 2.957489 2.356714 4.741586 6.292109 6.277040 30 H 3.192992 2.685379 5.029773 6.476084 6.332069 16 17 18 19 20 16 H 0.000000 17 C 6.054170 0.000000 18 C 6.441111 1.394747 0.000000 19 C 7.785671 2.416894 1.392863 0.000000 20 C 8.666260 2.799965 2.416483 1.391236 0.000000 21 C 8.385931 2.421494 2.783384 2.405010 1.392396 22 C 7.156447 1.396814 2.406388 2.775108 2.411051 23 H 7.204240 2.153717 3.391133 3.858506 3.388490 24 H 9.254012 3.397923 3.864787 3.387675 2.149932 25 H 9.702942 3.881229 3.396882 2.150084 1.081264 26 H 8.268864 3.392926 2.143438 1.081392 2.147207 27 H 5.867735 2.140860 1.079304 2.151755 3.395954 28 H 5.106972 2.141521 3.252003 4.435204 4.783094 29 H 4.734316 3.184340 4.412895 5.496515 5.635744 30 H 4.684978 2.675596 3.522224 4.530914 4.849548 21 22 23 24 25 21 C 0.000000 22 C 1.390548 0.000000 23 H 2.141360 1.083460 0.000000 24 H 1.081428 2.143625 2.458459 0.000000 25 H 2.149589 3.391492 4.280536 2.479294 0.000000 26 H 3.386790 3.856482 4.939878 4.284348 2.477948 27 H 3.862680 3.382864 4.281281 4.944073 4.290800 28 H 4.106748 2.785249 2.706538 4.840785 5.842878 29 H 4.737050 3.419930 2.953476 5.264170 6.656482 30 H 4.276298 3.187439 3.221628 4.971807 5.833678 26 27 28 29 30 26 H 0.000000 27 H 2.473372 0.000000 28 H 5.333293 3.503474 0.000000 29 H 6.447779 4.738596 2.389367 0.000000 30 H 5.359815 3.777720 3.039634 1.761960 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 6 0 0.026412 0.631635 0.386028 2 6 0 1.143297 -0.285231 0.884114 3 8 0 0.682002 -1.620006 0.544401 4 7 0 -0.701719 -1.587559 0.349895 5 6 0 -1.098184 -0.371237 0.271141 6 6 0 -2.495879 -0.041987 0.026090 7 6 0 -3.471664 -1.047914 -0.070120 8 6 0 -4.798764 -0.724124 -0.306039 9 6 0 -5.186444 0.607910 -0.453090 10 6 0 -4.230386 1.613307 -0.361850 11 6 0 -2.898035 1.292049 -0.124110 12 1 0 -2.168217 2.087200 -0.059265 13 1 0 -4.517255 2.649403 -0.474958 14 1 0 -6.222424 0.857257 -0.636198 15 1 0 -5.534062 -1.513619 -0.374690 16 1 0 -3.173997 -2.079751 0.044977 17 6 0 2.518948 -0.037213 0.312165 18 6 0 3.142461 -0.957510 -0.530214 19 6 0 4.408790 -0.690765 -1.045311 20 6 0 5.066083 0.492286 -0.722985 21 6 0 4.450519 1.410876 0.123207 22 6 0 3.186985 1.145049 0.639387 23 1 0 2.722102 1.864071 1.303297 24 1 0 4.953660 2.331945 0.383914 25 1 0 6.049626 0.696487 -1.123082 26 1 0 4.881404 -1.411782 -1.698136 27 1 0 2.631794 -1.874876 -0.780328 28 1 0 1.190741 -0.263552 1.976723 29 1 0 -0.192794 1.455245 1.059859 30 1 0 0.250609 1.052161 -0.597073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694746 0.1984537 0.1846267 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 1063.0562822511 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= 1.05D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 3.93D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009344 -0.000671 0.000511 Ang= 1.08 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) = -709.549388969 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004209461 0.001704388 0.000249938 2 6 0.000438327 0.001853453 0.004198241 3 8 0.001723372 -0.001144773 0.000451382 4 7 -0.003000513 0.002491459 0.000584402 5 6 -0.000396444 -0.000453260 0.001350377 6 6 0.002449568 -0.002727932 -0.007659267 7 6 -0.000949397 -0.000273218 -0.001513264 8 6 -0.002159530 0.000949980 0.000934789 9 6 -0.001407420 0.000920197 0.001927765 10 6 0.001969625 -0.000222512 0.001295502 11 6 0.001559560 -0.000329959 0.001053112 12 1 -0.001156267 0.000331763 0.000096759 13 1 -0.000867790 0.000014186 -0.001417735 14 1 0.000523355 -0.000483171 -0.001286093 15 1 0.001536442 -0.000611332 -0.000465607 16 1 0.000768266 0.000023669 0.001116384 17 6 0.000128908 -0.000107293 0.000480629 18 6 -0.002245876 0.000334022 -0.001183851 19 6 -0.001817605 -0.001283949 -0.000930808 20 6 0.001497350 -0.001657911 -0.000775046 21 6 0.002050840 -0.000538661 -0.000137911 22 6 0.000219838 0.001637870 0.001326223 23 1 -0.000501010 -0.000923768 -0.000527804 24 1 -0.001487806 0.000208127 -0.000040381 25 1 -0.000597059 0.001180844 0.000628231 26 1 0.000834595 0.001051974 0.000770954 27 1 0.001388624 -0.000101590 0.000278876 28 1 -0.002792488 -0.001361934 -0.000339306 29 1 -0.001165658 -0.001886556 0.000452951 30 1 -0.000753268 0.001405887 -0.000919443 ------------------------------------------------------------------- Cartesian Forces: Max 0.007659267 RMS 0.001593937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006770650 RMS 0.000939370 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.09D-03 DEPred=-8.32D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 8.4853D-01 9.9494D-01 Trust test= 1.09D+00 RLast= 3.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00699 0.01424 0.01658 0.01972 Eigenvalues --- 0.02772 0.02777 0.02791 0.02810 0.02817 Eigenvalues --- 0.02837 0.02839 0.02843 0.02847 0.02851 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02860 Eigenvalues --- 0.02862 0.02869 0.02876 0.04340 0.04551 Eigenvalues --- 0.04951 0.05846 0.07802 0.08588 0.09025 Eigenvalues --- 0.15733 0.15932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.21316 0.21989 0.22000 0.22000 Eigenvalues --- 0.22002 0.23306 0.23496 0.24836 0.24969 Eigenvalues --- 0.24998 0.25233 0.28030 0.30030 0.31152 Eigenvalues --- 0.31938 0.31962 0.32065 0.32216 0.32502 Eigenvalues --- 0.33229 0.33241 0.33252 0.33264 0.33275 Eigenvalues --- 0.33283 0.33312 0.33329 0.33397 0.33828 Eigenvalues --- 0.49920 0.50253 0.50437 0.50690 0.50935 Eigenvalues --- 0.55713 0.56432 0.56493 0.56613 0.56707 Eigenvalues --- 0.56743 0.56999 0.60376 0.73261 RFO step: Lambda=-6.64074729D-04 EMin= 4.43664163D-03 Quartic linear search produced a step of -0.03655. Iteration 1 RMS(Cart)= 0.02811132 RMS(Int)= 0.00024138 Iteration 2 RMS(Cart)= 0.00047565 RMS(Int)= 0.00005176 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88836 0.00279 -0.00022 0.00951 0.00928 2.89764 R2 2.85572 0.00066 0.00051 0.00075 0.00130 2.85702 R3 2.05314 0.00178 0.00101 0.00364 0.00465 2.05779 R4 2.06456 0.00172 0.00077 0.00384 0.00462 2.06917 R5 2.74487 0.00075 0.00209 -0.00016 0.00187 2.74674 R6 2.85408 0.00002 0.00017 0.00007 0.00024 2.85432 R7 2.06708 0.00208 0.00073 0.00499 0.00572 2.07281 R8 2.64127 0.00033 0.00350 -0.00422 -0.00073 2.64054 R9 2.42211 0.00021 -0.00045 0.00084 0.00044 2.42255 R10 2.75278 0.00677 -0.00310 0.01743 0.01433 2.76712 R11 2.65458 -0.00063 -0.00130 0.00159 0.00029 2.65487 R12 2.64828 -0.00124 -0.00119 0.00038 -0.00082 2.64746 R13 2.61964 -0.00101 -0.00105 0.00038 -0.00067 2.61896 R14 2.04103 0.00135 0.00081 0.00253 0.00334 2.04436 R15 2.63631 -0.00046 -0.00140 0.00193 0.00053 2.63684 R16 2.04290 0.00169 0.00082 0.00353 0.00435 2.04724 R17 2.62747 -0.00121 -0.00125 0.00040 -0.00085 2.62662 R18 2.04314 0.00147 0.00082 0.00288 0.00371 2.04684 R19 2.62861 -0.00018 -0.00123 0.00210 0.00086 2.62948 R20 2.04281 0.00165 0.00082 0.00340 0.00422 2.04704 R21 2.04327 0.00120 0.00073 0.00222 0.00295 2.04622 R22 2.63569 -0.00090 -0.00122 0.00096 -0.00027 2.63542 R23 2.63960 -0.00003 -0.00137 0.00263 0.00126 2.64086 R24 2.63213 -0.00038 -0.00127 0.00183 0.00056 2.63269 R25 2.03959 0.00141 0.00080 0.00268 0.00348 2.04307 R26 2.62906 -0.00118 -0.00125 0.00039 -0.00086 2.62820 R27 2.04353 0.00155 0.00080 0.00314 0.00394 2.04748 R28 2.63125 -0.00052 -0.00130 0.00160 0.00030 2.63155 R29 2.04329 0.00146 0.00082 0.00288 0.00369 2.04699 R30 2.62776 -0.00086 -0.00121 0.00093 -0.00028 2.62748 R31 2.04360 0.00150 0.00080 0.00301 0.00381 2.04741 R32 2.04744 0.00116 0.00072 0.00215 0.00288 2.05032 A1 1.74211 0.00218 0.00176 0.00896 0.01058 1.75269 A2 1.98237 -0.00157 -0.00143 -0.01280 -0.01412 1.96825 A3 1.95431 -0.00005 -0.00057 0.00534 0.00467 1.95898 A4 1.98240 -0.00082 0.00021 -0.00666 -0.00639 1.97601 A5 1.91744 -0.00026 -0.00064 0.00625 0.00554 1.92299 A6 1.88357 0.00056 0.00065 -0.00009 0.00057 1.88415 A7 1.81621 -0.00156 -0.00063 -0.00211 -0.00290 1.81331 A8 2.03047 0.00048 -0.00132 -0.00010 -0.00146 2.02902 A9 1.92337 -0.00053 0.00056 -0.01086 -0.01025 1.91312 A10 1.93008 0.00104 0.00060 0.00704 0.00777 1.93785 A11 1.83962 0.00109 0.00083 0.01299 0.01385 1.85347 A12 1.91294 -0.00045 0.00012 -0.00508 -0.00510 1.90784 A13 1.90246 -0.00049 -0.00118 0.00492 0.00339 1.90586 A14 1.91432 0.00318 0.00108 0.01178 0.01269 1.92701 A15 1.97676 -0.00327 -0.00129 -0.01011 -0.01146 1.96530 A16 2.18563 0.00173 0.00028 0.00588 0.00618 2.19182 A17 2.11954 0.00155 0.00105 0.00392 0.00501 2.12455 A18 2.11316 -0.00008 0.00016 -0.00050 -0.00034 2.11282 A19 2.10427 -0.00043 0.00044 -0.00231 -0.00188 2.10239 A20 2.06575 0.00051 -0.00060 0.00281 0.00221 2.06796 A21 2.10527 -0.00032 0.00045 -0.00198 -0.00154 2.10374 A22 2.07759 0.00006 0.00085 -0.00133 -0.00048 2.07711 A23 2.10032 0.00026 -0.00130 0.00332 0.00202 2.10233 A24 2.10249 -0.00003 -0.00012 0.00005 -0.00006 2.10243 A25 2.08446 0.00032 0.00025 0.00147 0.00172 2.08618 A26 2.09624 -0.00029 -0.00013 -0.00152 -0.00166 2.09458 A27 2.08567 0.00024 -0.00009 0.00120 0.00111 2.08678 A28 2.09940 -0.00019 0.00005 -0.00102 -0.00097 2.09843 A29 2.09811 -0.00005 0.00004 -0.00018 -0.00014 2.09798 A30 2.09767 -0.00013 -0.00000 -0.00053 -0.00053 2.09714 A31 2.09869 -0.00014 -0.00022 -0.00065 -0.00086 2.09783 A32 2.08682 0.00028 0.00022 0.00117 0.00139 2.08821 A33 2.10951 -0.00027 0.00036 -0.00156 -0.00120 2.10832 A34 2.09431 0.00017 0.00053 -0.00012 0.00041 2.09471 A35 2.07936 0.00010 -0.00089 0.00167 0.00078 2.08014 A36 2.12651 0.00052 -0.00062 0.00311 0.00248 2.12899 A37 2.07818 -0.00020 0.00074 -0.00209 -0.00135 2.07683 A38 2.07849 -0.00032 -0.00012 -0.00101 -0.00112 2.07737 A39 2.09835 0.00008 0.00018 0.00007 0.00025 2.09860 A40 2.08205 0.00011 0.00012 0.00055 0.00067 2.08273 A41 2.10277 -0.00019 -0.00030 -0.00061 -0.00092 2.10185 A42 2.10215 0.00013 -0.00016 0.00064 0.00048 2.10264 A43 2.08622 -0.00005 0.00021 -0.00041 -0.00020 2.08602 A44 2.09481 -0.00008 -0.00005 -0.00023 -0.00028 2.09453 A45 2.08625 0.00004 0.00007 -0.00016 -0.00009 2.08616 A46 2.09974 -0.00008 -0.00005 -0.00028 -0.00033 2.09941 A47 2.09719 0.00005 -0.00001 0.00044 0.00043 2.09762 A48 2.09576 -0.00009 -0.00001 -0.00040 -0.00041 2.09535 A49 2.09753 -0.00004 -0.00010 -0.00015 -0.00025 2.09728 A50 2.08989 0.00013 0.00010 0.00055 0.00065 2.09054 A51 2.10530 0.00017 0.00004 0.00087 0.00091 2.10621 A52 2.09444 -0.00027 -0.00013 -0.00137 -0.00150 2.09294 A53 2.08344 0.00010 0.00009 0.00050 0.00058 2.08402 D1 0.32638 0.00028 0.00106 -0.02405 -0.02302 0.30337 D2 2.45394 0.00074 0.00061 -0.01675 -0.01619 2.43775 D3 -1.63843 0.00005 0.00019 -0.03328 -0.03309 -1.67152 D4 2.44232 -0.00009 0.00169 -0.03243 -0.03074 2.41158 D5 -1.71331 0.00037 0.00124 -0.02512 -0.02391 -1.73722 D6 0.47750 -0.00032 0.00082 -0.04166 -0.04081 0.43670 D7 -1.70181 -0.00057 0.00108 -0.03810 -0.03704 -1.73884 D8 0.42574 -0.00011 0.00063 -0.03080 -0.03021 0.39554 D9 2.61656 -0.00081 0.00022 -0.04733 -0.04711 2.56945 D10 -0.22412 -0.00049 -0.00153 0.00285 0.00140 -0.22272 D11 2.97075 -0.00052 -0.00267 0.00929 0.00665 2.97741 D12 -2.34004 0.00042 -0.00104 0.01564 0.01466 -2.32538 D13 0.85484 0.00039 -0.00218 0.02208 0.01991 0.87475 D14 1.83173 0.00045 -0.00156 0.01577 0.01429 1.84602 D15 -1.25658 0.00041 -0.00269 0.02222 0.01954 -1.23704 D16 -0.34923 0.00071 0.00020 0.03972 0.03978 -0.30945 D17 -2.54199 0.00053 0.00185 0.03714 0.03894 -2.50305 D18 1.67520 -0.00010 0.00088 0.03206 0.03278 1.70799 D19 -1.96386 0.00047 -0.00126 0.04259 0.04142 -1.92244 D20 1.18124 0.00037 -0.00170 0.03884 0.03722 1.21845 D21 0.10249 -0.00045 -0.00254 0.04514 0.04254 0.14503 D22 -3.03560 -0.00055 -0.00298 0.04138 0.03834 -2.99726 D23 2.12325 0.00120 -0.00108 0.06197 0.06088 2.18413 D24 -1.01484 0.00111 -0.00152 0.05822 0.05668 -0.95816 D25 0.21841 -0.00040 -0.00086 -0.03754 -0.03865 0.17976 D26 0.01680 0.00058 0.00129 0.02129 0.02263 0.03944 D27 3.10739 0.00063 0.00236 0.01522 0.01768 3.12507 D28 3.13722 0.00003 0.00022 -0.00027 -0.00007 3.13715 D29 -0.00061 0.00007 0.00030 0.00074 0.00103 0.00042 D30 0.05301 0.00013 -0.00098 0.00706 0.00609 0.05910 D31 -3.08482 0.00016 -0.00089 0.00807 0.00719 -3.07763 D32 -3.13947 0.00008 0.00006 0.00272 0.00278 -3.13669 D33 0.00485 0.00003 0.00001 0.00087 0.00088 0.00573 D34 -0.00156 0.00005 -0.00002 0.00172 0.00169 0.00013 D35 -3.14043 -0.00001 -0.00007 -0.00013 -0.00020 -3.14063 D36 3.13856 -0.00012 -0.00007 -0.00385 -0.00392 3.13464 D37 0.00097 -0.00008 0.00003 -0.00259 -0.00256 -0.00159 D38 0.00064 -0.00008 0.00001 -0.00286 -0.00285 -0.00221 D39 -3.13696 -0.00004 0.00011 -0.00160 -0.00149 -3.13844 D40 0.00105 0.00000 0.00003 -0.00003 0.00000 0.00105 D41 -3.13961 -0.00003 -0.00002 -0.00102 -0.00103 -3.14065 D42 3.13989 0.00006 0.00008 0.00184 0.00192 -3.14138 D43 -0.00078 0.00003 0.00003 0.00085 0.00088 0.00010 D44 0.00041 -0.00002 -0.00003 -0.00056 -0.00059 -0.00018 D45 -3.14070 -0.00001 -0.00009 -0.00032 -0.00041 -3.14111 D46 3.14107 0.00001 0.00002 0.00043 0.00045 3.14152 D47 -0.00005 0.00002 -0.00004 0.00067 0.00063 0.00059 D48 -0.00134 -0.00002 0.00002 -0.00057 -0.00056 -0.00189 D49 3.14043 0.00001 -0.00005 0.00025 0.00020 3.14063 D50 3.13978 -0.00002 0.00008 -0.00082 -0.00074 3.13904 D51 -0.00164 0.00000 0.00001 0.00001 0.00002 -0.00162 D52 0.00081 0.00007 -0.00001 0.00232 0.00231 0.00312 D53 3.13843 0.00003 -0.00011 0.00107 0.00096 3.13939 D54 -3.14096 0.00005 0.00006 0.00150 0.00156 -3.13940 D55 -0.00333 0.00001 -0.00004 0.00025 0.00021 -0.00312 D56 3.13479 -0.00002 -0.00009 -0.00115 -0.00124 3.13355 D57 -0.00303 -0.00013 -0.00011 -0.00479 -0.00491 -0.00794 D58 -0.01030 0.00008 0.00035 0.00261 0.00296 -0.00734 D59 3.13506 -0.00003 0.00033 -0.00103 -0.00071 3.13435 D60 -3.13331 0.00005 0.00011 0.00216 0.00225 -3.13106 D61 0.01116 0.00008 -0.00008 0.00359 0.00350 0.01465 D62 0.01169 -0.00004 -0.00032 -0.00151 -0.00183 0.00986 D63 -3.12703 -0.00001 -0.00051 -0.00007 -0.00058 -3.12761 D64 0.00322 -0.00006 -0.00018 -0.00203 -0.00222 0.00101 D65 -3.14059 -0.00006 -0.00002 -0.00217 -0.00219 3.14041 D66 3.14100 0.00005 -0.00016 0.00165 0.00149 -3.14069 D67 -0.00281 0.00005 0.00001 0.00152 0.00152 -0.00129 D68 0.00265 0.00001 -0.00002 0.00033 0.00031 0.00296 D69 3.14019 0.00002 0.00018 0.00034 0.00052 3.14071 D70 -3.13671 0.00001 -0.00019 0.00047 0.00028 -3.13643 D71 0.00083 0.00002 0.00001 0.00048 0.00049 0.00132 D72 -0.00130 0.00002 0.00005 0.00078 0.00082 -0.00048 D73 3.13719 -0.00000 0.00020 -0.00022 -0.00002 3.13717 D74 -3.13885 0.00002 -0.00015 0.00077 0.00062 -3.13823 D75 -0.00036 -0.00001 0.00001 -0.00023 -0.00022 -0.00058 D76 -0.00593 -0.00001 0.00013 -0.00018 -0.00006 -0.00599 D77 3.13280 -0.00004 0.00031 -0.00161 -0.00130 3.13150 D78 3.13875 0.00002 -0.00003 0.00081 0.00078 3.13953 D79 -0.00570 -0.00001 0.00016 -0.00062 -0.00046 -0.00616 Item Value Threshold Converged? Maximum Force 0.006771 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.114281 0.001800 NO RMS Displacement 0.028192 0.001200 NO Predicted change in Energy=-3.566351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106731 -0.038730 -0.028407 2 6 0 -0.064632 0.006191 1.503720 3 8 0 1.352469 -0.075627 1.816507 4 7 0 2.042135 -0.557761 0.700983 5 6 0 1.272680 -0.582371 -0.324080 6 6 0 1.750126 -1.027529 -1.634821 7 6 0 3.057578 -1.513261 -1.803258 8 6 0 3.500107 -1.926369 -3.049940 9 6 0 2.653349 -1.864721 -4.157284 10 6 0 1.357793 -1.385132 -4.004060 11 6 0 0.908765 -0.971681 -2.753625 12 1 0 -0.102800 -0.598824 -2.652627 13 1 0 0.692060 -1.331989 -4.856934 14 1 0 3.002922 -2.188981 -5.129835 15 1 0 4.511267 -2.298996 -3.161115 16 1 0 3.714212 -1.560910 -0.944818 17 6 0 -0.694391 1.215169 2.154265 18 6 0 0.068608 2.189363 2.797462 19 6 0 -0.549494 3.295112 3.377260 20 6 0 -1.931665 3.439705 3.322726 21 6 0 -2.698834 2.467559 2.685863 22 6 0 -2.083406 1.362054 2.109388 23 1 0 -2.692076 0.606269 1.624104 24 1 0 -3.776696 2.567747 2.640887 25 1 0 -2.409202 4.300249 3.775261 26 1 0 0.054490 4.044376 3.874985 27 1 0 1.143043 2.077270 2.841005 28 1 0 -0.520992 -0.904111 1.911443 29 1 0 -0.907798 -0.670135 -0.409721 30 1 0 -0.222825 0.956844 -0.469192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533363 0.000000 3 O 2.352516 1.453514 0.000000 4 N 2.327881 2.323982 1.397313 0.000000 5 C 1.511868 2.340013 2.201196 1.281959 0.000000 6 C 2.646924 3.769928 3.602209 2.400402 1.464296 7 C 3.916272 4.795104 4.251692 2.866239 2.498076 8 C 5.069726 6.097374 5.632042 4.250670 3.768033 9 C 5.291494 6.552457 6.370190 5.067987 4.271314 10 C 4.445610 5.856169 5.966056 4.826002 3.767483 11 C 3.054250 4.475346 4.678235 3.659259 2.487305 12 H 2.683328 4.200324 4.729133 3.981097 2.704506 13 H 5.062140 6.543793 6.822712 5.771705 4.630963 14 H 6.349652 7.631036 7.445933 6.130451 5.354457 15 H 6.020679 6.929172 6.300642 4.903500 4.635085 16 H 4.213840 4.767683 3.925406 2.551629 2.702579 17 C 2.584892 1.510441 2.443332 3.569857 3.639054 18 C 3.602871 2.541212 2.782221 3.979538 4.344689 19 C 4.786346 3.816051 4.173164 5.359443 5.661723 20 C 5.163332 4.310872 5.041012 6.216459 6.304294 21 C 4.513064 3.794050 4.861752 5.963983 5.842495 22 C 3.231038 2.506122 3.736033 4.763337 4.578850 23 H 3.135414 2.697786 4.106135 4.961841 4.574667 24 H 5.233306 4.651251 5.828838 6.884099 6.649095 25 H 6.212568 5.394056 6.093864 7.270890 7.362121 26 H 5.651037 4.684446 4.785030 5.933354 6.365762 27 H 3.777952 2.745210 2.393412 3.511616 4.136213 28 H 2.164143 1.096883 2.050672 2.855659 2.884153 29 H 1.088935 2.197635 3.227744 3.154107 2.183924 30 H 1.094959 2.195710 2.961750 2.965363 2.150994 6 7 8 9 10 6 C 0.000000 7 C 1.404898 0.000000 8 C 2.423409 1.385896 0.000000 9 C 2.807049 2.414201 1.395353 0.000000 10 C 2.427983 2.783741 2.406822 1.389945 0.000000 11 C 1.400974 2.411203 2.777460 2.410675 1.391458 12 H 2.157093 3.397883 3.860203 3.385682 2.139622 13 H 3.405028 3.866972 3.391702 2.149411 1.083245 14 H 3.890191 3.394952 2.154558 1.083143 2.149416 15 H 3.401486 2.138777 1.083354 2.152396 3.389705 16 H 2.149008 1.081831 2.147310 3.396715 3.865562 17 C 5.036122 6.097834 7.385582 7.780022 6.992710 18 C 5.728964 6.618911 7.931365 8.454879 7.791002 19 C 7.006741 7.935312 9.218027 9.677367 8.945743 20 C 7.621617 8.700582 9.945340 10.252310 9.369173 21 C 7.118791 8.314770 9.520132 9.707893 8.720925 22 C 5.867297 7.071488 8.282995 8.492356 7.534131 23 H 5.746568 7.021234 8.161131 8.252503 7.214108 24 H 7.858336 9.116597 10.272996 10.354100 9.281355 25 H 8.657610 9.736655 10.966953 11.249958 10.345610 26 H 7.678370 8.494016 9.771216 10.304798 9.656993 27 H 5.480999 6.174669 7.502540 8.172905 7.673934 28 H 4.212980 5.193865 6.467579 6.915827 6.225303 29 H 2.948416 4.286842 5.289471 5.305943 4.308527 30 H 3.031330 4.317660 5.369674 5.462200 4.525318 11 12 13 14 15 11 C 0.000000 12 H 1.082814 0.000000 13 H 2.144923 2.455260 0.000000 14 H 3.393182 4.279096 2.479716 0.000000 15 H 3.860807 4.943557 4.289202 2.482552 0.000000 16 H 3.389617 4.290897 4.948784 4.291243 2.468206 17 C 5.607121 5.171727 7.587303 8.849659 8.228092 18 C 6.443029 6.124283 8.448573 9.519565 8.682582 19 C 7.610505 7.191787 9.526461 10.726863 9.982770 20 C 8.028102 7.440384 9.826487 11.290618 10.792788 21 C 7.377748 6.681435 9.101017 10.736783 10.435169 22 C 6.168331 5.517665 7.968106 9.533463 9.201696 23 H 5.883918 5.142667 7.563932 9.266181 9.122885 24 H 7.973823 7.179553 9.560075 11.356663 11.226698 25 H 9.023774 8.404650 10.763583 12.276071 11.813392 26 H 8.356380 8.012101 10.274152 11.341727 10.469381 27 H 6.375804 6.236473 8.431175 9.230078 8.156107 28 H 4.879716 4.593345 6.889521 7.977998 7.280123 29 H 2.980725 2.384059 4.772348 6.315069 6.292029 30 H 3.196614 2.683635 5.032698 6.482534 6.344964 16 17 18 19 20 16 H 0.000000 17 C 6.061907 0.000000 18 C 6.431146 1.394605 0.000000 19 C 7.774348 2.417204 1.393161 0.000000 20 C 8.665681 2.800841 2.416682 1.390783 0.000000 21 C 8.398665 2.422575 2.783627 2.404690 1.392556 22 C 7.175254 1.397480 2.406045 2.774364 2.410778 23 H 7.234400 2.154663 3.391804 3.859286 3.389972 24 H 9.274524 3.401010 3.867047 3.389120 2.151594 25 H 9.701986 3.884060 3.398746 2.151097 1.083219 26 H 8.248836 3.395013 2.145304 1.083478 2.148354 27 H 5.846343 2.142661 1.081144 2.152996 3.397369 28 H 5.150395 2.140181 3.271427 4.447797 4.780215 29 H 4.737382 3.189661 4.406372 5.494796 5.645375 30 H 4.697400 2.677990 3.503579 4.513247 4.843901 21 22 23 24 25 21 C 0.000000 22 C 1.390402 0.000000 23 H 2.142844 1.084984 0.000000 24 H 1.083442 2.145557 2.461228 0.000000 25 H 2.151610 3.393268 4.284038 2.481614 0.000000 26 H 3.388385 3.857821 4.942739 4.287355 2.478950 27 H 3.864766 3.384785 4.284020 4.948176 4.293357 28 H 4.087894 2.759678 2.660341 4.815131 5.841619 29 H 4.757686 3.443509 2.991537 5.293454 6.668808 30 H 4.285703 3.205469 3.256069 4.989749 5.828720 26 27 28 29 30 26 H 0.000000 27 H 2.474585 0.000000 28 H 5.354830 3.538606 0.000000 29 H 6.442928 4.724553 2.364776 0.000000 30 H 5.336818 3.752113 3.036359 1.766291 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 6 0 0.030029 0.628312 0.408807 2 6 0 1.155693 -0.287722 0.903747 3 8 0 0.683469 -1.624796 0.584465 4 7 0 -0.694615 -1.583307 0.357201 5 6 0 -1.099275 -0.369098 0.283943 6 6 0 -2.503159 -0.039273 0.030002 7 6 0 -3.476962 -1.046578 -0.073835 8 6 0 -4.801737 -0.722531 -0.320155 9 6 0 -5.187945 0.609909 -0.470012 10 6 0 -4.233883 1.615801 -0.370530 11 6 0 -2.903156 1.294883 -0.120860 12 1 0 -2.172686 2.090910 -0.048474 13 1 0 -4.522210 2.653560 -0.486037 14 1 0 -6.224430 0.858991 -0.661992 15 1 0 -5.539365 -1.512323 -0.396241 16 1 0 -3.177591 -2.079672 0.042141 17 6 0 2.524871 -0.041540 0.315376 18 6 0 3.122781 -0.941726 -0.566152 19 6 0 4.383553 -0.673637 -1.094811 20 6 0 5.059868 0.491584 -0.749651 21 6 0 4.469558 1.391676 0.133853 22 6 0 3.212590 1.123857 0.664439 23 1 0 2.766583 1.827857 1.359170 24 1 0 4.988951 2.300606 0.413003 25 1 0 6.040385 0.696629 -1.161847 26 1 0 4.837637 -1.381638 -1.777794 27 1 0 2.598042 -1.848152 -0.834317 28 1 0 1.216721 -0.237934 1.997799 29 1 0 -0.188444 1.439646 1.101473 30 1 0 0.254002 1.069534 -0.567971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5539311 0.1978846 0.1846381 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 1061.8081365846 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= 1.05D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 4.10D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002274 -0.000540 0.000451 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.549805400 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 6 0.000744013 0.000849529 -0.001094199 2 6 -0.000176126 -0.000232245 0.001016450 3 8 0.000457285 -0.000344072 -0.001286164 4 7 -0.000367615 -0.000566233 0.000244105 5 6 -0.000442794 0.001408618 0.002615174 6 6 0.001201547 -0.000758498 -0.003217948 7 6 -0.000807624 0.000088363 -0.000149988 8 6 -0.000744910 0.000338110 0.000291266 9 6 -0.000601816 0.000387494 0.000785500 10 6 0.000811253 -0.000242447 0.000457704 11 6 0.000702757 0.000090693 0.000946746 12 1 -0.000165296 0.000016526 0.000043222 13 1 -0.000030911 -0.000007982 -0.000130398 14 1 0.000092412 -0.000048815 -0.000114338 15 1 0.000097569 -0.000071821 -0.000132749 16 1 0.000074788 -0.000005406 0.000147160 17 6 0.000250897 0.000330598 0.000305551 18 6 -0.001018163 0.000116456 -0.000938315 19 6 -0.000672248 -0.000420761 -0.000326352 20 6 0.000697432 -0.000634032 -0.000306610 21 6 0.000858673 -0.000347745 -0.000235263 22 6 -0.000003512 0.000672660 0.000864192 23 1 -0.000016663 -0.000224369 -0.000011942 24 1 -0.000123196 0.000024464 0.000009279 25 1 -0.000046450 0.000103433 0.000076345 26 1 0.000082263 0.000085131 0.000075920 27 1 0.000258148 -0.000101942 0.000144224 28 1 -0.000399772 0.000146828 -0.000128545 29 1 -0.000418828 -0.000471194 0.000208227 30 1 -0.000293113 -0.000181340 -0.000158255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217948 RMS 0.000662618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453487 RMS 0.000340585 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.16D-04 DEPred=-3.57D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4270D+00 5.4126D-01 Trust test= 1.17D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00340 0.00568 0.01500 0.01667 0.01966 Eigenvalues --- 0.02760 0.02779 0.02791 0.02810 0.02818 Eigenvalues --- 0.02833 0.02841 0.02843 0.02845 0.02851 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02860 Eigenvalues --- 0.02862 0.02869 0.02876 0.04333 0.04789 Eigenvalues --- 0.04998 0.05895 0.07839 0.08517 0.08957 Eigenvalues --- 0.15671 0.15887 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.21448 0.21993 0.21997 0.22000 Eigenvalues --- 0.22001 0.23078 0.23516 0.24832 0.24988 Eigenvalues --- 0.25002 0.26733 0.29092 0.30077 0.31219 Eigenvalues --- 0.31808 0.31985 0.32020 0.32245 0.32639 Eigenvalues --- 0.33229 0.33239 0.33252 0.33264 0.33276 Eigenvalues --- 0.33283 0.33310 0.33329 0.33402 0.35152 Eigenvalues --- 0.49524 0.50259 0.50438 0.50694 0.51860 Eigenvalues --- 0.55713 0.56434 0.56500 0.56616 0.56707 Eigenvalues --- 0.56751 0.56999 0.60128 0.73571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.30677182D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.33937 -1.33937 Iteration 1 RMS(Cart)= 0.06673703 RMS(Int)= 0.00113863 Iteration 2 RMS(Cart)= 0.00210142 RMS(Int)= 0.00009662 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00009661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89764 0.00034 0.01243 -0.00581 0.00655 2.90419 R2 2.85702 -0.00014 0.00174 -0.00158 0.00020 2.85722 R3 2.05779 0.00051 0.00622 -0.00269 0.00354 2.06133 R4 2.06917 -0.00007 0.00618 -0.00486 0.00132 2.07049 R5 2.74674 0.00007 0.00251 -0.00213 0.00030 2.74705 R6 2.85432 -0.00058 0.00032 -0.00244 -0.00212 2.85220 R7 2.07281 -0.00000 0.00767 -0.00559 0.00208 2.07489 R8 2.64054 -0.00112 -0.00098 -0.00592 -0.00687 2.63367 R9 2.42255 -0.00071 0.00059 -0.00161 -0.00093 2.42162 R10 2.76712 0.00123 0.01920 -0.00815 0.01105 2.77817 R11 2.65487 -0.00119 0.00039 -0.00211 -0.00171 2.65316 R12 2.64746 -0.00145 -0.00109 -0.00176 -0.00286 2.64460 R13 2.61896 -0.00080 -0.00090 -0.00047 -0.00137 2.61760 R14 2.04436 0.00016 0.00447 -0.00282 0.00165 2.04601 R15 2.63684 -0.00061 0.00070 -0.00087 -0.00017 2.63667 R16 2.04724 0.00013 0.00582 -0.00385 0.00197 2.04922 R17 2.62662 -0.00091 -0.00114 -0.00039 -0.00152 2.62509 R18 2.04684 0.00015 0.00496 -0.00320 0.00177 2.04861 R19 2.62948 -0.00047 0.00116 -0.00102 0.00014 2.62961 R20 2.04704 0.00012 0.00566 -0.00376 0.00189 2.04893 R21 2.04622 0.00016 0.00396 -0.00243 0.00153 2.04775 R22 2.63542 -0.00106 -0.00036 -0.00130 -0.00166 2.63377 R23 2.64086 -0.00050 0.00169 -0.00136 0.00032 2.64118 R24 2.63269 -0.00063 0.00075 -0.00109 -0.00033 2.63236 R25 2.04307 0.00027 0.00466 -0.00253 0.00213 2.04520 R26 2.62820 -0.00091 -0.00115 -0.00046 -0.00161 2.62659 R27 2.04748 0.00014 0.00528 -0.00343 0.00185 2.04933 R28 2.63155 -0.00051 0.00040 -0.00055 -0.00015 2.63140 R29 2.04699 0.00013 0.00495 -0.00323 0.00172 2.04871 R30 2.62748 -0.00096 -0.00037 -0.00109 -0.00146 2.62602 R31 2.04741 0.00012 0.00510 -0.00336 0.00173 2.04914 R32 2.05032 0.00017 0.00386 -0.00231 0.00155 2.05187 A1 1.75269 -0.00066 0.01417 -0.01043 0.00329 1.75598 A2 1.96825 -0.00004 -0.01891 0.00901 -0.00969 1.95856 A3 1.95898 0.00024 0.00625 -0.00200 0.00413 1.96311 A4 1.97601 0.00038 -0.00856 0.00657 -0.00183 1.97418 A5 1.92299 0.00018 0.00742 -0.00242 0.00499 1.92797 A6 1.88415 -0.00010 0.00077 -0.00116 -0.00042 1.88373 A7 1.81331 -0.00020 -0.00389 0.00389 -0.00037 1.81294 A8 2.02902 -0.00040 -0.00195 -0.00279 -0.00472 2.02430 A9 1.91312 0.00032 -0.01373 0.01224 -0.00142 1.91170 A10 1.93785 0.00026 0.01041 -0.00858 0.00201 1.93985 A11 1.85347 -0.00000 0.01855 -0.01116 0.00747 1.86094 A12 1.90784 0.00005 -0.00682 0.00530 -0.00176 1.90608 A13 1.90586 0.00041 0.00455 0.00228 0.00621 1.91207 A14 1.92701 -0.00038 0.01700 -0.01436 0.00231 1.92932 A15 1.96530 0.00080 -0.01535 0.01661 0.00104 1.96634 A16 2.19182 -0.00017 0.00828 -0.00703 0.00134 2.19315 A17 2.12455 -0.00063 0.00671 -0.00884 -0.00203 2.12252 A18 2.11282 -0.00031 -0.00046 -0.00124 -0.00169 2.11113 A19 2.10239 -0.00035 -0.00251 -0.00021 -0.00272 2.09967 A20 2.06796 0.00066 0.00296 0.00146 0.00442 2.07238 A21 2.10374 -0.00029 -0.00206 -0.00053 -0.00259 2.10115 A22 2.07711 0.00012 -0.00064 0.00060 -0.00004 2.07707 A23 2.10233 0.00017 0.00270 -0.00007 0.00263 2.10497 A24 2.10243 -0.00008 -0.00008 -0.00017 -0.00025 2.10218 A25 2.08618 0.00017 0.00230 -0.00052 0.00178 2.08796 A26 2.09458 -0.00009 -0.00222 0.00069 -0.00153 2.09305 A27 2.08678 0.00009 0.00149 -0.00012 0.00137 2.08815 A28 2.09843 -0.00009 -0.00131 0.00005 -0.00126 2.09717 A29 2.09798 0.00000 -0.00018 0.00007 -0.00011 2.09786 A30 2.09714 -0.00007 -0.00071 0.00024 -0.00047 2.09668 A31 2.09783 -0.00002 -0.00116 0.00054 -0.00062 2.09721 A32 2.08821 0.00010 0.00187 -0.00078 0.00109 2.08930 A33 2.10832 -0.00031 -0.00160 -0.00088 -0.00249 2.10583 A34 2.09471 0.00014 0.00055 0.00010 0.00065 2.09537 A35 2.08014 0.00018 0.00105 0.00079 0.00184 2.08198 A36 2.12899 -0.00021 0.00332 -0.00285 0.00046 2.12945 A37 2.07683 0.00013 -0.00181 0.00146 -0.00036 2.07647 A38 2.07737 0.00008 -0.00151 0.00139 -0.00012 2.07725 A39 2.09860 0.00002 0.00034 -0.00023 0.00010 2.09871 A40 2.08273 -0.00001 0.00090 -0.00066 0.00024 2.08297 A41 2.10185 -0.00001 -0.00123 0.00089 -0.00035 2.10150 A42 2.10264 -0.00005 0.00065 -0.00067 -0.00003 2.10261 A43 2.08602 0.00002 -0.00027 0.00019 -0.00008 2.08594 A44 2.09453 0.00003 -0.00038 0.00049 0.00011 2.09463 A45 2.08616 0.00005 -0.00013 0.00037 0.00025 2.08640 A46 2.09941 -0.00004 -0.00044 0.00003 -0.00041 2.09900 A47 2.09762 -0.00001 0.00057 -0.00041 0.00016 2.09778 A48 2.09535 -0.00003 -0.00055 0.00028 -0.00027 2.09508 A49 2.09728 -0.00000 -0.00033 0.00016 -0.00018 2.09711 A50 2.09054 0.00003 0.00088 -0.00044 0.00044 2.09098 A51 2.10621 -0.00007 0.00122 -0.00115 0.00007 2.10628 A52 2.09294 -0.00007 -0.00201 0.00069 -0.00132 2.09163 A53 2.08402 0.00014 0.00078 0.00046 0.00124 2.08526 D1 0.30337 -0.00012 -0.03083 -0.00409 -0.03493 0.26844 D2 2.43775 -0.00018 -0.02168 -0.01378 -0.03550 2.40225 D3 -1.67152 -0.00016 -0.04432 0.00158 -0.04268 -1.71420 D4 2.41158 -0.00008 -0.04117 0.00161 -0.03961 2.37198 D5 -1.73722 -0.00014 -0.03202 -0.00809 -0.04018 -1.77740 D6 0.43670 -0.00012 -0.05466 0.00728 -0.04735 0.38934 D7 -1.73884 -0.00006 -0.04960 0.00531 -0.04429 -1.78314 D8 0.39554 -0.00012 -0.04046 -0.00438 -0.04486 0.35067 D9 2.56945 -0.00010 -0.06309 0.01098 -0.05204 2.51741 D10 -0.22272 0.00014 0.00187 0.02846 0.03048 -0.19224 D11 2.97741 0.00005 0.00891 0.01450 0.02347 3.00088 D12 -2.32538 0.00040 0.01963 0.02105 0.04080 -2.28458 D13 0.87475 0.00032 0.02667 0.00709 0.03380 0.90855 D14 1.84602 0.00014 0.01914 0.01978 0.03900 1.88503 D15 -1.23704 0.00006 0.02617 0.00582 0.03200 -1.20504 D16 -0.30945 -0.00023 0.05329 -0.02274 0.03041 -0.27904 D17 -2.50305 0.00023 0.05215 -0.01689 0.03524 -2.46781 D18 1.70799 0.00004 0.04391 -0.01193 0.03175 1.73974 D19 -1.92244 0.00059 0.05547 0.03328 0.08893 -1.83351 D20 1.21845 0.00050 0.04985 0.03197 0.08199 1.30044 D21 0.14503 0.00024 0.05697 0.02984 0.08666 0.23169 D22 -2.99726 0.00016 0.05135 0.02853 0.07972 -2.91754 D23 2.18413 0.00042 0.08153 0.01439 0.09590 2.28003 D24 -0.95816 0.00034 0.07591 0.01307 0.08896 -0.86920 D25 0.17976 0.00032 -0.05176 0.04082 -0.01137 0.16839 D26 0.03944 -0.00023 0.03032 -0.04332 -0.01298 0.02646 D27 3.12507 -0.00014 0.02368 -0.02995 -0.00618 3.11889 D28 3.13715 0.00018 -0.00009 0.01055 0.01046 -3.13557 D29 0.00042 0.00015 0.00138 0.00802 0.00940 0.00983 D30 0.05910 0.00004 0.00816 -0.00540 0.00276 0.06186 D31 -3.07763 0.00001 0.00963 -0.00792 0.00170 -3.07593 D32 -3.13669 -0.00001 0.00372 -0.00283 0.00089 -3.13580 D33 0.00573 -0.00001 0.00118 -0.00136 -0.00017 0.00556 D34 0.00013 0.00003 0.00227 -0.00036 0.00191 0.00205 D35 -3.14063 0.00002 -0.00027 0.00111 0.00085 -3.13978 D36 3.13464 0.00002 -0.00525 0.00436 -0.00089 3.13375 D37 -0.00159 -0.00001 -0.00343 0.00204 -0.00139 -0.00298 D38 -0.00221 -0.00001 -0.00382 0.00191 -0.00191 -0.00412 D39 -3.13844 -0.00004 -0.00199 -0.00042 -0.00241 -3.14086 D40 0.00105 -0.00001 0.00000 -0.00068 -0.00067 0.00038 D41 -3.14065 -0.00001 -0.00138 0.00067 -0.00071 -3.14136 D42 -3.14138 -0.00001 0.00257 -0.00217 0.00040 -3.14098 D43 0.00010 -0.00000 0.00118 -0.00082 0.00037 0.00047 D44 -0.00018 -0.00001 -0.00079 0.00018 -0.00061 -0.00079 D45 -3.14111 0.00000 -0.00055 0.00054 -0.00000 -3.14112 D46 3.14152 -0.00002 0.00060 -0.00118 -0.00057 3.14095 D47 0.00059 -0.00001 0.00085 -0.00082 0.00003 0.00062 D48 -0.00189 0.00002 -0.00074 0.00136 0.00062 -0.00128 D49 3.14063 0.00001 0.00027 0.00033 0.00059 3.14122 D50 3.13904 0.00001 -0.00099 0.00100 0.00001 3.13905 D51 -0.00162 -0.00000 0.00002 -0.00003 -0.00001 -0.00164 D52 0.00312 -0.00001 0.00309 -0.00244 0.00065 0.00377 D53 3.13939 0.00001 0.00128 -0.00013 0.00115 3.14054 D54 -3.13940 -0.00000 0.00209 -0.00141 0.00067 -3.13872 D55 -0.00312 0.00002 0.00028 0.00090 0.00117 -0.00195 D56 3.13355 -0.00008 -0.00166 -0.00322 -0.00489 3.12866 D57 -0.00794 -0.00014 -0.00657 -0.00280 -0.00938 -0.01731 D58 -0.00734 0.00000 0.00396 -0.00191 0.00205 -0.00529 D59 3.13435 -0.00006 -0.00095 -0.00148 -0.00243 3.13192 D60 -3.13106 0.00010 0.00302 0.00335 0.00636 -3.12470 D61 0.01465 0.00011 0.00468 0.00272 0.00740 0.02205 D62 0.00986 0.00002 -0.00245 0.00208 -0.00037 0.00949 D63 -3.12761 0.00003 -0.00078 0.00145 0.00066 -3.12695 D64 0.00101 -0.00002 -0.00297 0.00070 -0.00228 -0.00127 D65 3.14041 -0.00003 -0.00293 0.00038 -0.00255 3.13786 D66 -3.14069 0.00004 0.00200 0.00027 0.00226 -3.13844 D67 -0.00129 0.00003 0.00204 -0.00005 0.00198 0.00069 D68 0.00296 0.00002 0.00042 0.00037 0.00079 0.00374 D69 3.14071 -0.00000 0.00069 -0.00066 0.00004 3.14074 D70 -3.13643 0.00002 0.00037 0.00069 0.00106 -3.13537 D71 0.00132 0.00000 0.00065 -0.00034 0.00031 0.00163 D72 -0.00048 0.00001 0.00110 -0.00021 0.00090 0.00042 D73 3.13717 -0.00002 -0.00002 -0.00072 -0.00075 3.13643 D74 -3.13823 0.00003 0.00083 0.00082 0.00165 -3.13658 D75 -0.00058 0.00000 -0.00030 0.00031 0.00000 -0.00058 D76 -0.00599 -0.00003 -0.00008 -0.00103 -0.00111 -0.00710 D77 3.13150 -0.00004 -0.00174 -0.00040 -0.00214 3.12936 D78 3.13953 -0.00000 0.00105 -0.00051 0.00053 3.14006 D79 -0.00616 -0.00001 -0.00062 0.00012 -0.00050 -0.00667 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.319131 0.001800 NO RMS Displacement 0.067062 0.001200 NO Predicted change in Energy=-1.771599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137640 -0.080048 -0.019004 2 6 0 -0.108353 -0.034898 1.516884 3 8 0 1.303139 -0.157118 1.842342 4 7 0 2.000287 -0.620730 0.728168 5 6 0 1.246652 -0.614966 -0.308247 6 6 0 1.746218 -1.031710 -1.626610 7 6 0 3.052413 -1.522563 -1.781880 8 6 0 3.513191 -1.905486 -3.030783 9 6 0 2.685872 -1.807994 -4.150067 10 6 0 1.391535 -1.324136 -4.007656 11 6 0 0.923137 -0.940472 -2.754753 12 1 0 -0.088512 -0.564004 -2.659465 13 1 0 0.741557 -1.244505 -4.871818 14 1 0 3.051131 -2.109412 -5.125237 15 1 0 4.524182 -2.283129 -3.136643 16 1 0 3.692369 -1.596589 -0.911695 17 6 0 -0.709534 1.194276 2.153873 18 6 0 0.079902 2.199709 2.709188 19 6 0 -0.513488 3.326225 3.274214 20 6 0 -1.896739 3.461449 3.289568 21 6 0 -2.690764 2.458804 2.738915 22 6 0 -2.100125 1.332237 2.179391 23 1 0 -2.728347 0.550706 1.762836 24 1 0 -3.771072 2.551814 2.749842 25 1 0 -2.355045 4.339240 3.730900 26 1 0 0.111992 4.099717 3.706108 27 1 0 1.156973 2.094104 2.700395 28 1 0 -0.602199 -0.928910 1.919906 29 1 0 -0.933015 -0.723383 -0.397629 30 1 0 -0.265656 0.912551 -0.464902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536830 0.000000 3 O 2.355078 1.453675 0.000000 4 N 2.328375 2.326291 1.393677 0.000000 5 C 1.511973 2.345980 2.199512 1.281466 0.000000 6 C 2.653107 3.783466 3.604838 2.403837 1.470143 7 C 3.919824 4.804730 4.249634 2.867161 2.501219 8 C 5.072633 6.107041 5.629251 4.250787 3.770258 9 C 5.293741 6.562460 6.367598 5.067227 4.272498 10 C 4.449211 5.867908 5.965922 4.826322 3.769554 11 C 3.057761 4.486749 4.678817 3.659675 2.489177 12 H 2.684895 4.209778 4.729536 3.980245 2.704345 13 H 5.067420 6.557515 6.824788 5.773502 4.634394 14 H 6.352968 7.642232 7.444064 6.130481 5.356576 15 H 6.025431 6.940477 6.299630 4.906157 4.639482 16 H 4.214945 4.773087 3.919849 2.550411 2.703566 17 C 2.583090 1.509319 2.444211 3.559495 3.627955 18 C 3.561972 2.539783 2.793271 3.945528 4.288195 19 C 4.752814 3.814379 4.181395 5.327276 5.609377 20 C 5.155898 4.308733 5.042590 6.197723 6.280314 21 C 4.535452 3.792197 4.857792 5.960921 5.851197 22 C 3.267849 2.505021 3.730146 4.767967 4.602267 23 H 3.206956 2.695885 4.093925 4.980239 4.631285 24 H 5.272099 4.650460 5.823185 6.889178 6.675175 25 H 6.205543 5.392826 6.096408 7.251663 7.336967 26 H 5.604392 4.683619 4.797197 5.892063 6.295295 27 H 3.714578 2.744886 2.413632 3.459940 4.049572 28 H 2.166968 1.097984 2.057181 2.878914 2.912297 29 H 1.090807 2.195322 3.215356 3.143599 2.184192 30 H 1.095658 2.202244 2.988091 2.984772 2.155209 6 7 8 9 10 6 C 0.000000 7 C 1.403991 0.000000 8 C 2.420203 1.385173 0.000000 9 C 2.802392 2.413323 1.395263 0.000000 10 C 2.425015 2.784235 2.407005 1.389138 0.000000 11 C 1.399462 2.412286 2.777738 2.409715 1.391532 12 H 2.156797 3.399176 3.861310 3.386238 2.141485 13 H 3.403821 3.868473 3.392383 2.149140 1.084245 14 H 3.886468 3.394470 2.154490 1.084078 2.149396 15 H 3.400490 2.140081 1.084399 2.152246 3.389956 16 H 2.148882 1.082704 2.148966 3.397761 3.866917 17 C 5.027701 6.084703 7.370250 7.764152 6.980066 18 C 5.658429 6.546818 7.847762 8.360749 7.697653 19 C 6.936565 7.860692 9.128961 9.576849 8.847633 20 C 7.591339 8.663376 9.900413 10.203701 9.325452 21 C 7.136407 8.323037 9.530241 9.724805 8.745972 22 C 5.904934 7.098606 8.314932 8.533982 7.584693 23 H 5.832162 7.090885 8.244299 8.357012 7.333965 24 H 7.901611 9.148606 10.312305 10.407150 9.345549 25 H 8.623826 9.694951 10.915730 11.194148 10.295433 26 H 7.578926 8.388928 9.644497 10.160973 9.516174 27 H 5.370372 6.063313 7.375289 8.030736 7.532419 28 H 4.254809 5.235631 6.511486 6.959077 6.266352 29 H 2.963739 4.294005 5.300908 5.324801 4.335520 30 H 3.029415 4.321319 5.367008 5.449158 4.505570 11 12 13 14 15 11 C 0.000000 12 H 1.083624 0.000000 13 H 2.146479 2.458984 0.000000 14 H 3.393225 4.280850 2.479197 0.000000 15 H 3.862135 4.945708 4.289268 2.480839 0.000000 16 H 3.390575 4.291386 4.951144 4.292798 2.472578 17 C 5.596192 5.161922 7.577179 8.834161 8.214236 18 C 6.358178 6.040605 8.352966 9.422046 8.603557 19 C 7.524429 7.107955 9.424677 10.620896 9.896568 20 C 7.991397 7.407088 9.783395 11.239434 10.748237 21 C 7.402415 6.712048 9.133377 10.755596 10.443349 22 C 6.217001 5.572867 8.027098 9.577995 9.231064 23 H 5.997129 5.269540 7.699457 9.376788 9.199711 24 H 8.033195 7.247770 9.636677 11.414304 11.262265 25 H 8.982512 8.367540 10.713258 12.216506 11.761916 26 H 8.234329 7.893732 10.126098 11.188587 10.345597 27 H 6.246757 6.111045 8.285969 9.082836 8.035501 28 H 4.917236 4.622517 6.930569 8.023368 7.326825 29 H 3.008066 2.419605 4.805634 6.335990 6.302063 30 H 3.176530 2.650982 5.008820 6.469318 6.347686 16 17 18 19 20 16 H 0.000000 17 C 6.046766 0.000000 18 C 6.369662 1.393729 0.000000 19 C 7.710069 2.416362 1.392984 0.000000 20 C 8.629745 2.799881 2.415770 1.389930 0.000000 21 C 8.397473 2.422102 2.782913 2.404058 1.392477 22 C 7.189286 1.397651 2.405351 2.773453 2.409855 23 H 7.279395 2.154693 3.391321 3.859193 3.390414 24 H 9.290805 3.401632 3.867251 3.389178 2.152176 25 H 9.662245 3.884008 3.398596 2.150836 1.084128 26 H 8.160338 3.394985 2.145905 1.084457 2.148462 27 H 5.752969 2.142947 1.082271 2.153562 3.397339 28 H 5.187203 2.138734 3.297952 4.466341 4.777768 29 H 4.735075 3.199613 4.384379 5.482496 5.660124 30 H 4.707587 2.671025 3.442533 4.457379 4.822173 21 22 23 24 25 21 C 0.000000 22 C 1.389631 0.000000 23 H 2.143590 1.085804 0.000000 24 H 1.084360 2.145890 2.462902 0.000000 25 H 2.152389 3.393262 4.285512 2.482437 0.000000 26 H 3.388730 3.857884 4.943613 4.288196 2.478761 27 H 3.865173 3.385347 4.284484 4.949501 4.293815 28 H 4.063187 2.724684 2.595081 4.779748 5.839998 29 H 4.801448 3.496963 3.084498 5.356123 6.685586 30 H 4.305402 3.245566 3.340448 5.030874 5.806246 26 27 28 29 30 26 H 0.000000 27 H 2.475061 0.000000 28 H 5.384021 3.583639 0.000000 29 H 6.418332 4.680175 2.350032 0.000000 30 H 5.262885 3.665930 3.031757 1.768099 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 6 0 0.034519 0.632403 0.466538 2 6 0 1.167278 -0.291154 0.941664 3 8 0 0.681041 -1.626020 0.633644 4 7 0 -0.691028 -1.578845 0.393773 5 6 0 -1.092192 -0.364360 0.314721 6 6 0 -2.497657 -0.033532 0.038059 7 6 0 -3.467836 -1.041854 -0.076964 8 6 0 -4.787540 -0.717160 -0.344654 9 6 0 -5.169501 0.615332 -0.503810 10 6 0 -4.217763 1.620965 -0.391554 11 6 0 -2.891179 1.300093 -0.120302 12 1 0 -2.159875 2.095343 -0.036561 13 1 0 -4.505229 2.659211 -0.514020 14 1 0 -6.203726 0.864211 -0.712771 15 1 0 -5.526852 -1.505783 -0.430751 16 1 0 -3.168483 -2.075007 0.046450 17 6 0 2.521998 -0.048707 0.321989 18 6 0 3.052265 -0.895784 -0.649482 19 6 0 4.300069 -0.628584 -1.208046 20 6 0 5.028904 0.484280 -0.805256 21 6 0 4.505582 1.332590 0.167110 22 6 0 3.263076 1.064345 0.728621 23 1 0 2.868810 1.725561 1.494336 24 1 0 5.067810 2.200953 0.492195 25 1 0 6.000064 0.688604 -1.241644 26 1 0 4.702893 -1.297539 -1.960561 27 1 0 2.486918 -1.764215 -0.961765 28 1 0 1.254310 -0.232985 2.034646 29 1 0 -0.185239 1.420399 1.188083 30 1 0 0.257325 1.108082 -0.495000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5261072 0.1984063 0.1863726 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 1062.1946553181 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= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 4.21D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 -0.006633 -0.001303 0.001476 Ang= -0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.550070735 A.U. after 12 cycles NFock= 12 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 6 -0.000188061 0.000584277 -0.001188947 2 6 -0.000595152 -0.000982135 -0.000744523 3 8 -0.000428326 -0.000238392 0.000990311 4 7 0.000271788 -0.000218970 -0.001136626 5 6 0.000288871 -0.000115802 0.000186956 6 6 -0.000588158 0.000445998 0.001182902 7 6 -0.000427897 0.000229636 0.000380970 8 6 0.000295930 -0.000138296 -0.000225422 9 6 0.000085150 -0.000068099 -0.000127558 10 6 -0.000124020 -0.000051793 -0.000228853 11 6 0.000152025 0.000110730 0.000292172 12 1 0.000364182 -0.000145820 -0.000041111 13 1 0.000305719 -0.000036888 0.000438198 14 1 -0.000147309 0.000145705 0.000409906 15 1 -0.000522157 0.000175739 0.000070793 16 1 -0.000219249 -0.000005591 -0.000419760 17 6 -0.000182978 0.000314175 0.000493609 18 6 0.000054750 0.000254041 -0.000666771 19 6 0.000346547 0.000170953 -0.000039202 20 6 -0.000123955 0.000102604 0.000019675 21 6 -0.000113260 0.000036834 -0.000160958 22 6 0.000076269 -0.000173735 0.000443247 23 1 0.000238933 0.000144177 0.000238685 24 1 0.000485033 -0.000042025 0.000012780 25 1 0.000166729 -0.000404624 -0.000165394 26 1 -0.000294656 -0.000364236 -0.000189322 27 1 -0.000367662 -0.000099410 0.000197193 28 1 0.000762861 0.000821983 -0.000195346 29 1 0.000535551 0.000265941 -0.000159404 30 1 -0.000107497 -0.000716980 0.000331802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188947 RMS 0.000408254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021712 RMS 0.000320038 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.65D-04 DEPred=-1.77D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.4270D+00 8.1328D-01 Trust test= 1.50D+00 RLast= 2.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00120 0.00496 0.01619 0.01672 0.01961 Eigenvalues --- 0.02755 0.02779 0.02791 0.02810 0.02818 Eigenvalues --- 0.02833 0.02840 0.02843 0.02847 0.02855 Eigenvalues --- 0.02855 0.02855 0.02855 0.02858 0.02860 Eigenvalues --- 0.02862 0.02869 0.02876 0.04362 0.04976 Eigenvalues --- 0.05025 0.05951 0.07852 0.08495 0.09343 Eigenvalues --- 0.15648 0.15934 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.21966 0.21994 0.21998 0.22000 Eigenvalues --- 0.22202 0.23498 0.23532 0.24964 0.24998 Eigenvalues --- 0.25087 0.26698 0.29132 0.30215 0.31235 Eigenvalues --- 0.31974 0.31999 0.32080 0.32498 0.33108 Eigenvalues --- 0.33231 0.33248 0.33256 0.33265 0.33277 Eigenvalues --- 0.33292 0.33325 0.33353 0.33413 0.39372 Eigenvalues --- 0.50271 0.50339 0.50446 0.50689 0.55710 Eigenvalues --- 0.56359 0.56455 0.56592 0.56702 0.56748 Eigenvalues --- 0.56998 0.58697 0.66222 0.74015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.25280458D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.24400 -0.48212 -0.76188 Iteration 1 RMS(Cart)= 0.11256206 RMS(Int)= 0.00335068 Iteration 2 RMS(Cart)= 0.00608515 RMS(Int)= 0.00021905 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00021893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90419 0.00001 0.01522 -0.00447 0.01045 2.91464 R2 2.85722 -0.00067 0.00124 -0.00266 -0.00133 2.85589 R3 2.06133 -0.00049 0.00794 -0.00412 0.00382 2.06514 R4 2.07049 -0.00077 0.00516 -0.00433 0.00083 2.07133 R5 2.74705 -0.00010 0.00180 -0.00086 0.00072 2.74776 R6 2.85220 -0.00009 -0.00246 0.00031 -0.00215 2.85005 R7 2.07489 -0.00108 0.00695 -0.00585 0.00110 2.07599 R8 2.63367 0.00024 -0.00911 0.00213 -0.00682 2.62685 R9 2.42162 -0.00066 -0.00083 -0.00081 -0.00130 2.42032 R10 2.77817 -0.00202 0.02467 -0.01057 0.01409 2.79226 R11 2.65316 -0.00067 -0.00191 -0.00048 -0.00238 2.65078 R12 2.64460 -0.00060 -0.00418 0.00031 -0.00386 2.64074 R13 2.61760 -0.00011 -0.00221 0.00067 -0.00154 2.61605 R14 2.04601 -0.00047 0.00459 -0.00303 0.00157 2.04758 R15 2.63667 -0.00038 0.00019 -0.00041 -0.00023 2.63644 R16 2.04922 -0.00055 0.00577 -0.00370 0.00207 2.05128 R17 2.62509 -0.00033 -0.00254 0.00046 -0.00209 2.62301 R18 2.04861 -0.00046 0.00502 -0.00315 0.00187 2.05048 R19 2.62961 -0.00023 0.00083 -0.00044 0.00039 2.63001 R20 2.04893 -0.00054 0.00557 -0.00358 0.00199 2.05092 R21 2.04775 -0.00039 0.00415 -0.00264 0.00151 2.04926 R22 2.63377 -0.00041 -0.00226 0.00013 -0.00213 2.63164 R23 2.64118 -0.00055 0.00136 -0.00115 0.00021 2.64139 R24 2.63236 -0.00043 0.00001 -0.00051 -0.00050 2.63186 R25 2.04520 -0.00036 0.00530 -0.00289 0.00240 2.04760 R26 2.62659 -0.00020 -0.00266 0.00069 -0.00197 2.62462 R27 2.04933 -0.00050 0.00530 -0.00338 0.00192 2.05125 R28 2.63140 -0.00029 0.00004 -0.00024 -0.00020 2.63120 R29 2.04871 -0.00047 0.00495 -0.00315 0.00180 2.05051 R30 2.62602 -0.00039 -0.00202 0.00011 -0.00191 2.62411 R31 2.04914 -0.00049 0.00506 -0.00325 0.00180 2.05095 R32 2.05187 -0.00033 0.00412 -0.00244 0.00168 2.05356 A1 1.75598 -0.00071 0.01216 -0.00605 0.00486 1.76085 A2 1.95856 0.00046 -0.02282 0.01103 -0.01134 1.94721 A3 1.96311 0.00011 0.00870 -0.00333 0.00531 1.96842 A4 1.97418 0.00006 -0.00715 0.00119 -0.00560 1.96858 A5 1.92797 0.00029 0.01043 -0.00207 0.00851 1.93648 A6 1.88373 -0.00020 -0.00009 -0.00106 -0.00125 1.88247 A7 1.81294 0.00047 -0.00267 0.00455 0.00086 1.81380 A8 2.02430 -0.00037 -0.00698 -0.00003 -0.00675 2.01754 A9 1.91170 0.00031 -0.00957 0.00873 -0.00073 1.91097 A10 1.93985 -0.00026 0.00842 -0.00703 0.00184 1.94169 A11 1.86094 -0.00041 0.01984 -0.01193 0.00815 1.86909 A12 1.90608 0.00025 -0.00607 0.00449 -0.00200 1.90408 A13 1.91207 -0.00038 0.01032 -0.00196 0.00695 1.91902 A14 1.92932 -0.00039 0.01254 -0.00631 0.00566 1.93498 A15 1.96634 0.00100 -0.00744 0.00804 0.00016 1.96650 A16 2.19315 -0.00072 0.00637 -0.00547 0.00111 2.19427 A17 2.12252 -0.00028 0.00129 -0.00255 -0.00105 2.12147 A18 2.11113 -0.00003 -0.00237 0.00055 -0.00182 2.10930 A19 2.09967 0.00001 -0.00481 0.00142 -0.00339 2.09628 A20 2.07238 0.00002 0.00718 -0.00197 0.00522 2.07760 A21 2.10115 0.00005 -0.00439 0.00134 -0.00305 2.09810 A22 2.07707 0.00006 -0.00042 0.00043 0.00000 2.07707 A23 2.10497 -0.00011 0.00481 -0.00176 0.00304 2.10801 A24 2.10218 -0.00003 -0.00036 0.00007 -0.00029 2.10189 A25 2.08796 -0.00000 0.00353 -0.00115 0.00238 2.09034 A26 2.09305 0.00003 -0.00317 0.00108 -0.00209 2.09096 A27 2.08815 -0.00009 0.00255 -0.00097 0.00157 2.08972 A28 2.09717 0.00004 -0.00230 0.00078 -0.00153 2.09565 A29 2.09786 0.00005 -0.00024 0.00019 -0.00005 2.09782 A30 2.09668 -0.00001 -0.00099 0.00030 -0.00069 2.09599 A31 2.09721 0.00002 -0.00143 0.00060 -0.00083 2.09638 A32 2.08930 -0.00001 0.00241 -0.00090 0.00151 2.09081 A33 2.10583 0.00006 -0.00401 0.00123 -0.00278 2.10305 A34 2.09537 -0.00002 0.00112 -0.00045 0.00067 2.09604 A35 2.08198 -0.00004 0.00288 -0.00078 0.00211 2.08409 A36 2.12945 -0.00039 0.00246 -0.00225 0.00016 2.12961 A37 2.07647 0.00024 -0.00148 0.00138 -0.00015 2.07631 A38 2.07725 0.00015 -0.00101 0.00085 -0.00018 2.07707 A39 2.09871 0.00001 0.00032 -0.00008 0.00024 2.09895 A40 2.08297 -0.00004 0.00081 -0.00050 0.00028 2.08325 A41 2.10150 0.00002 -0.00113 0.00058 -0.00058 2.10093 A42 2.10261 -0.00012 0.00033 -0.00054 -0.00021 2.10240 A43 2.08594 0.00006 -0.00025 0.00029 0.00004 2.08598 A44 2.09463 0.00005 -0.00008 0.00025 0.00017 2.09480 A45 2.08640 0.00002 0.00024 0.00016 0.00039 2.08679 A46 2.09900 0.00002 -0.00076 0.00032 -0.00044 2.09856 A47 2.09778 -0.00004 0.00052 -0.00048 0.00004 2.09782 A48 2.09508 0.00000 -0.00064 0.00026 -0.00039 2.09470 A49 2.09711 -0.00001 -0.00041 0.00006 -0.00035 2.09676 A50 2.09098 0.00001 0.00104 -0.00032 0.00072 2.09170 A51 2.10628 -0.00007 0.00078 -0.00066 0.00013 2.10641 A52 2.09163 -0.00003 -0.00278 0.00066 -0.00213 2.08950 A53 2.08526 0.00010 0.00199 0.00001 0.00199 2.08725 D1 0.26844 0.00000 -0.06099 0.00389 -0.05712 0.21132 D2 2.40225 -0.00021 -0.05649 -0.00168 -0.05821 2.34404 D3 -1.71420 0.00010 -0.07830 0.01158 -0.06656 -1.78076 D4 2.37198 -0.00013 -0.07269 0.00681 -0.06602 2.30596 D5 -1.77740 -0.00035 -0.06819 0.00123 -0.06711 -1.84450 D6 0.38934 -0.00003 -0.09000 0.01449 -0.07546 0.31388 D7 -1.78314 0.00003 -0.08332 0.01114 -0.07216 -1.85530 D8 0.35067 -0.00019 -0.07882 0.00557 -0.07325 0.27743 D9 2.51741 0.00013 -0.10063 0.01882 -0.08160 2.43581 D10 -0.19224 0.00005 0.03898 -0.00053 0.03865 -0.15359 D11 3.00088 0.00007 0.03427 -0.00093 0.03343 3.03431 D12 -2.28458 -0.00010 0.06193 -0.01047 0.05169 -2.23288 D13 0.90855 -0.00007 0.05722 -0.01087 0.04647 0.95502 D14 1.88503 -0.00009 0.05941 -0.00843 0.05106 1.93609 D15 -1.20504 -0.00006 0.05470 -0.00883 0.04584 -1.15919 D16 -0.27904 -0.00009 0.06814 -0.00691 0.06114 -0.21790 D17 -2.46781 0.00020 0.07350 -0.00576 0.06774 -2.40007 D18 1.73974 0.00030 0.06448 -0.00003 0.06415 1.80389 D19 -1.83351 0.00049 0.14218 0.01751 0.16011 -1.67340 D20 1.30044 0.00038 0.13035 0.01544 0.14621 1.44665 D21 0.23169 0.00064 0.14022 0.01811 0.15791 0.38960 D22 -2.91754 0.00053 0.12838 0.01604 0.14400 -2.77354 D23 2.28003 0.00014 0.16569 0.00209 0.16777 2.44780 D24 -0.86920 0.00003 0.15385 0.00002 0.15386 -0.71534 D25 0.16839 0.00006 -0.04360 0.00583 -0.03843 0.12995 D26 0.02646 -0.00005 0.00109 -0.00321 -0.00212 0.02434 D27 3.11889 -0.00010 0.00578 -0.00294 0.00293 3.12182 D28 -3.13557 0.00005 0.01296 -0.00085 0.01216 -3.12341 D29 0.00983 0.00003 0.01248 -0.00138 0.01115 0.02098 D30 0.06186 0.00004 0.00808 -0.00156 0.00647 0.06833 D31 -3.07593 0.00003 0.00760 -0.00209 0.00546 -3.07047 D32 -3.13580 -0.00003 0.00323 -0.00203 0.00120 -3.13460 D33 0.00556 -0.00001 0.00046 -0.00052 -0.00005 0.00551 D34 0.00205 -0.00001 0.00367 -0.00150 0.00218 0.00422 D35 -3.13978 0.00000 0.00091 0.00001 0.00093 -3.13885 D36 3.13375 0.00003 -0.00409 0.00265 -0.00144 3.13231 D37 -0.00298 0.00001 -0.00369 0.00148 -0.00221 -0.00519 D38 -0.00412 0.00002 -0.00454 0.00213 -0.00241 -0.00653 D39 -3.14086 -0.00000 -0.00413 0.00096 -0.00319 3.13914 D40 0.00038 0.00000 -0.00084 0.00028 -0.00055 -0.00017 D41 -3.14136 0.00001 -0.00167 0.00101 -0.00066 3.14117 D42 -3.14098 -0.00002 0.00196 -0.00125 0.00072 -3.14025 D43 0.00047 -0.00000 0.00113 -0.00052 0.00061 0.00109 D44 -0.00079 -0.00000 -0.00121 0.00034 -0.00086 -0.00164 D45 -3.14112 -0.00000 -0.00032 0.00005 -0.00028 -3.14139 D46 3.14095 -0.00001 -0.00037 -0.00039 -0.00075 3.14020 D47 0.00062 -0.00001 0.00052 -0.00069 -0.00017 0.00045 D48 -0.00128 0.00001 0.00034 0.00028 0.00062 -0.00066 D49 3.14122 0.00000 0.00089 -0.00012 0.00076 -3.14121 D50 3.13905 0.00001 -0.00055 0.00058 0.00004 3.13909 D51 -0.00164 0.00001 -0.00000 0.00018 0.00017 -0.00146 D52 0.00377 -0.00002 0.00257 -0.00154 0.00102 0.00479 D53 3.14054 0.00001 0.00216 -0.00037 0.00179 -3.14086 D54 -3.13872 -0.00001 0.00203 -0.00113 0.00089 -3.13784 D55 -0.00195 0.00001 0.00162 0.00004 0.00165 -0.00030 D56 3.12866 -0.00018 -0.00703 -0.00505 -0.01209 3.11656 D57 -0.01731 -0.00022 -0.01541 -0.00410 -0.01952 -0.03683 D58 -0.00529 -0.00007 0.00481 -0.00298 0.00182 -0.00347 D59 3.13192 -0.00011 -0.00357 -0.00203 -0.00560 3.12632 D60 -3.12470 0.00018 0.00963 0.00450 0.01412 -3.11058 D61 0.02205 0.00017 0.01186 0.00351 0.01536 0.03741 D62 0.00949 0.00007 -0.00185 0.00248 0.00064 0.01013 D63 -3.12695 0.00006 0.00038 0.00150 0.00188 -3.12507 D64 -0.00127 0.00002 -0.00452 0.00172 -0.00280 -0.00408 D65 3.13786 -0.00001 -0.00484 0.00094 -0.00390 3.13395 D66 -3.13844 0.00006 0.00394 0.00076 0.00469 -3.13375 D67 0.00069 0.00003 0.00363 -0.00003 0.00359 0.00428 D68 0.00374 0.00002 0.00122 0.00009 0.00130 0.00504 D69 3.14074 -0.00003 0.00044 -0.00100 -0.00056 3.14019 D70 -3.13537 0.00004 0.00153 0.00088 0.00241 -3.13297 D71 0.00163 0.00000 0.00076 -0.00021 0.00055 0.00218 D72 0.00042 -0.00001 0.00175 -0.00059 0.00115 0.00157 D73 3.13643 -0.00004 -0.00094 -0.00081 -0.00176 3.13467 D74 -3.13658 0.00003 0.00252 0.00049 0.00301 -3.13357 D75 -0.00058 0.00000 -0.00016 0.00027 0.00010 -0.00048 D76 -0.00710 -0.00004 -0.00142 -0.00070 -0.00213 -0.00923 D77 3.12936 -0.00002 -0.00366 0.00028 -0.00338 3.12597 D78 3.14006 -0.00001 0.00126 -0.00049 0.00077 3.14084 D79 -0.00667 0.00000 -0.00098 0.00050 -0.00048 -0.00715 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.563344 0.001800 NO RMS Displacement 0.113636 0.001200 NO Predicted change in Energy=-2.226438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188053 -0.140772 -0.010747 2 6 0 -0.186109 -0.101345 1.531107 3 8 0 1.210970 -0.295500 1.884303 4 7 0 1.928279 -0.714096 0.769611 5 6 0 1.202726 -0.664822 -0.284684 6 6 0 1.739236 -1.035825 -1.610511 7 6 0 3.043679 -1.533798 -1.745057 8 6 0 3.535740 -1.869492 -2.994708 9 6 0 2.741296 -1.716706 -4.131343 10 6 0 1.448616 -1.226667 -4.006919 11 6 0 0.947645 -0.890111 -2.752845 12 1 0 -0.064043 -0.508902 -2.668335 13 1 0 0.825097 -1.105663 -4.886949 14 1 0 3.132792 -1.981820 -5.107977 15 1 0 4.546377 -2.253840 -3.090536 16 1 0 3.656143 -1.649003 -0.858684 17 6 0 -0.736808 1.158252 2.151391 18 6 0 0.088590 2.205998 2.551750 19 6 0 -0.461457 3.365223 3.093338 20 6 0 -1.837215 3.491739 3.235800 21 6 0 -2.667947 2.447335 2.838560 22 6 0 -2.119953 1.288002 2.305728 23 1 0 -2.773813 0.471420 2.011503 24 1 0 -3.743891 2.533724 2.951652 25 1 0 -2.261858 4.395968 3.659414 26 1 0 0.193575 4.171556 3.407999 27 1 0 1.162486 2.105810 2.447939 28 1 0 -0.740750 -0.965950 1.920574 29 1 0 -0.971603 -0.798677 -0.394781 30 1 0 -0.329687 0.848742 -0.460453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542360 0.000000 3 O 2.360597 1.454054 0.000000 4 N 2.327341 2.329372 1.390069 0.000000 5 C 1.511270 2.354458 2.200221 1.280778 0.000000 6 C 2.659851 3.801312 3.611215 2.409197 1.477600 7 C 3.923320 4.818372 4.250230 2.870468 2.505377 8 C 5.075345 6.120581 5.629099 4.253113 3.773382 9 C 5.295655 6.575898 6.367866 5.068094 4.274393 10 C 4.452779 5.882891 5.969091 4.827841 3.772421 11 C 3.061114 4.501089 4.682526 3.660645 2.491514 12 H 2.685828 4.220938 4.732622 3.978809 2.703850 13 H 5.072952 6.574393 6.830456 5.776419 4.638727 14 H 6.356038 7.656940 7.445070 6.132212 5.359458 15 H 6.030339 6.956238 6.301513 4.911822 4.645189 16 H 4.215637 4.782181 3.915970 2.551649 2.705059 17 C 2.581363 1.508180 2.445112 3.538035 3.608304 18 C 3.485721 2.537913 2.821828 3.884253 4.186677 19 C 4.690639 3.812280 4.202342 5.267959 5.515597 20 C 5.143437 4.306087 5.045905 6.160363 6.237953 21 C 4.578944 3.790082 4.845591 5.949831 5.867051 22 C 3.337617 2.504011 3.712159 4.770349 4.643700 23 H 3.339226 2.693520 4.059907 5.005737 4.730369 24 H 5.345345 4.649660 5.804686 6.890800 6.721130 25 H 6.192961 5.391127 6.100937 7.212555 7.291835 26 H 5.516306 4.682367 4.828181 5.817205 6.168050 27 H 3.593915 2.744234 2.467048 3.369731 3.891690 28 H 2.171726 1.098568 2.063984 2.917509 2.954817 29 H 1.092828 2.193700 3.195472 3.126064 2.181226 30 H 1.096099 2.211242 3.029983 3.008974 2.161032 6 7 8 9 10 6 C 0.000000 7 C 1.402730 0.000000 8 C 2.416284 1.384356 0.000000 9 C 2.796840 2.412313 1.395143 0.000000 10 C 2.421497 2.784703 2.407048 1.388035 0.000000 11 C 1.397418 2.413158 2.777755 2.408464 1.391741 12 H 2.156027 3.400116 3.862145 3.386608 2.143626 13 H 3.402290 3.869999 3.392874 2.148519 1.085298 14 H 3.881903 3.393803 2.154273 1.085067 2.149194 15 H 3.399129 2.141700 1.085492 2.151769 3.389832 16 H 2.148433 1.083532 2.150746 3.398797 3.868194 17 C 5.009659 6.059829 7.341950 7.735331 6.956199 18 C 5.527971 6.417256 7.697769 8.190738 7.526553 19 C 6.807237 7.726348 8.969065 9.395725 8.668765 20 C 7.535023 8.595818 9.819912 10.117582 9.247542 21 C 7.165885 8.335565 9.547133 9.755957 8.792325 22 C 5.969124 7.143844 8.369662 8.607897 7.675139 23 H 5.979832 7.209428 8.387638 8.540426 7.545449 24 H 7.976195 9.201897 10.379813 10.502029 9.461732 25 H 8.560680 9.618688 10.823376 11.094694 10.205602 26 H 7.395358 8.199276 9.415889 9.899706 9.257264 27 H 5.164642 5.862325 7.145472 7.771179 7.269970 28 H 4.315528 5.299170 6.577595 7.022391 6.324276 29 H 2.980418 4.299551 5.312476 5.346989 4.369002 30 H 3.025668 4.325078 5.362161 5.430276 4.477400 11 12 13 14 15 11 C 0.000000 12 H 1.084424 0.000000 13 H 2.148460 2.463523 0.000000 14 H 3.393132 4.282651 2.478297 0.000000 15 H 3.863245 4.947629 4.288745 2.478364 0.000000 16 H 3.391125 4.291206 4.953479 4.294317 2.477803 17 C 5.575366 5.144101 7.556659 8.805242 8.187321 18 C 6.201822 5.885853 8.175805 9.245345 8.461526 19 C 7.366906 6.954399 9.237372 10.429338 9.741283 20 C 7.925903 7.349019 9.705827 11.148069 10.666980 21 C 7.448145 6.770934 9.192859 10.789506 10.454746 22 C 6.304244 5.674233 8.132500 9.656401 9.279238 23 H 6.196937 5.495886 7.939017 9.570442 9.329685 24 H 8.140911 7.374489 9.775707 11.516793 11.320660 25 H 8.908458 8.302322 10.622503 12.109731 11.667641 26 H 8.009063 7.674300 9.851600 10.909852 10.122428 27 H 6.005819 5.875147 8.014236 8.813779 7.818694 28 H 4.969635 4.660999 6.986685 8.089305 7.397540 29 H 3.041766 2.465092 4.847881 6.360826 6.311315 30 H 3.148055 2.605476 4.974646 6.449832 6.349752 16 17 18 19 20 16 H 0.000000 17 C 6.019905 0.000000 18 C 6.262550 1.392602 0.000000 19 C 7.597077 2.415327 1.392722 0.000000 20 C 8.565571 2.798571 2.414494 1.388888 0.000000 21 C 8.393076 2.421411 2.781906 2.403336 1.392370 22 C 7.211296 1.397764 2.404352 2.772325 2.408616 23 H 7.353809 2.154227 3.390277 3.858944 3.390936 24 H 9.315275 3.402188 3.867200 3.389076 2.152660 25 H 9.590496 3.883647 3.398161 2.150423 1.085081 26 H 8.004552 3.394801 2.146532 1.085473 2.148468 27 H 5.590233 2.143158 1.083544 2.154032 3.397018 28 H 5.246285 2.136709 3.338778 4.495824 4.775253 29 H 4.728033 3.219890 4.339830 5.455757 5.686657 30 H 4.720610 2.661442 3.330235 4.356544 4.787521 21 22 23 24 25 21 C 0.000000 22 C 1.388619 0.000000 23 H 2.144638 1.086695 0.000000 24 H 1.085314 2.146209 2.465365 0.000000 25 H 2.153109 3.392943 4.287166 2.483003 0.000000 26 H 3.389027 3.857758 4.944350 4.288868 2.478452 27 H 3.865416 3.385770 4.284408 4.950694 4.294022 28 H 4.025829 2.670363 2.491514 4.725430 5.838450 29 H 4.885558 3.600789 3.263634 5.476229 6.714581 30 H 4.348154 3.324117 3.496668 5.112573 5.769697 26 27 28 29 30 26 H 0.000000 27 H 2.475441 0.000000 28 H 5.429489 3.651866 0.000000 29 H 6.365688 4.590364 2.332840 0.000000 30 H 5.126384 3.502220 3.021815 1.769281 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 6 0 0.041065 0.627038 0.565875 2 6 0 1.185772 -0.313047 0.995709 3 8 0 0.681226 -1.641773 0.688796 4 7 0 -0.680145 -1.580556 0.414547 5 6 0 -1.079474 -0.365039 0.355845 6 6 0 -2.485451 -0.026916 0.052192 7 6 0 -3.450167 -1.033434 -0.102388 8 6 0 -4.762027 -0.701965 -0.394951 9 6 0 -5.138105 0.633820 -0.538716 10 6 0 -4.190276 1.636172 -0.385256 11 6 0 -2.870504 1.309027 -0.088402 12 1 0 -2.139232 2.101014 0.029805 13 1 0 -4.476100 2.677347 -0.495394 14 1 0 -6.168020 0.887062 -0.767871 15 1 0 -5.502595 -1.486703 -0.513437 16 1 0 -3.151596 -2.069016 0.009270 17 6 0 2.516349 -0.066306 0.329907 18 6 0 2.925085 -0.783656 -0.791558 19 6 0 4.148919 -0.505179 -1.395174 20 6 0 4.972399 0.492528 -0.889732 21 6 0 4.570121 1.212627 0.232018 22 6 0 3.353612 0.930357 0.839218 23 1 0 3.053114 1.486709 1.723006 24 1 0 5.209245 1.989881 0.638595 25 1 0 5.925764 0.705624 -1.362052 26 1 0 4.458788 -1.076594 -2.264494 27 1 0 2.286991 -1.567210 -1.182643 28 1 0 1.313902 -0.260112 2.085494 29 1 0 -0.185675 1.364080 1.340233 30 1 0 0.262703 1.169840 -0.360233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4842427 0.1993548 0.1895032 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 1063.0030614409 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= 1.77D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.66D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999772 -0.021065 -0.002705 0.002349 Ang= -2.45 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) = -709.550276658 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 6 -0.001688754 -0.000399428 -0.000709725 2 6 -0.001605982 -0.001414197 -0.002943561 3 8 -0.000955041 0.000462516 0.002160348 4 7 0.001569255 -0.001017354 -0.002110035 5 6 0.001494568 -0.000670384 -0.002406347 6 6 -0.002793724 0.001821980 0.006663672 7 6 0.000071701 0.000271948 0.000959382 8 6 0.001466003 -0.000643852 -0.000810409 9 6 0.001008350 -0.000537920 -0.001140477 10 6 -0.001247479 0.000213904 -0.000920380 11 6 -0.000532356 0.000226956 -0.000739259 12 1 0.000901612 -0.000290108 -0.000148399 13 1 0.000590226 -0.000108621 0.001074066 14 1 -0.000433830 0.000308267 0.000955351 15 1 -0.001160127 0.000437382 0.000326081 16 1 -0.000453390 0.000023925 -0.000977454 17 6 -0.001250611 -0.000120517 0.000466667 18 6 0.001293917 0.000515456 -0.000400077 19 6 0.001913341 0.000682529 -0.000006470 20 6 -0.001288359 0.000817484 0.000389753 21 6 -0.001241190 0.000755187 0.000249227 22 6 0.000330855 -0.001296674 -0.000036721 23 1 0.000573918 0.000643884 0.000382818 24 1 0.001109250 -0.000106473 -0.000087654 25 1 0.000365495 -0.000945708 -0.000407419 26 1 -0.000721242 -0.000857402 -0.000339913 27 1 -0.000873601 -0.000032073 0.000338897 28 1 0.002020701 0.001347897 -0.000168556 29 1 0.001290030 0.001120485 -0.000485874 30 1 0.000246466 -0.001209088 0.000872469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006663672 RMS 0.001258375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006074455 RMS 0.000720387 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.06D-04 DEPred=-2.23D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 1.4270D+00 1.3942D+00 Trust test= 9.25D-01 RLast= 4.65D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00475 0.01603 0.01664 0.01966 Eigenvalues --- 0.02756 0.02779 0.02792 0.02810 0.02818 Eigenvalues --- 0.02833 0.02841 0.02843 0.02847 0.02855 Eigenvalues --- 0.02855 0.02855 0.02855 0.02858 0.02860 Eigenvalues --- 0.02862 0.02869 0.02876 0.04398 0.05022 Eigenvalues --- 0.05121 0.05974 0.07856 0.08419 0.09446 Eigenvalues --- 0.15682 0.15957 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16035 0.21972 0.21993 0.21998 0.22001 Eigenvalues --- 0.22198 0.23515 0.23683 0.24994 0.25061 Eigenvalues --- 0.25251 0.26794 0.29274 0.30227 0.31298 Eigenvalues --- 0.31979 0.31997 0.32095 0.32497 0.33112 Eigenvalues --- 0.33231 0.33248 0.33256 0.33265 0.33277 Eigenvalues --- 0.33293 0.33324 0.33357 0.33413 0.39725 Eigenvalues --- 0.50284 0.50419 0.50444 0.50684 0.55709 Eigenvalues --- 0.56392 0.56451 0.56609 0.56701 0.56782 Eigenvalues --- 0.56999 0.58881 0.72601 0.77383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.50361619D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21329 -2.00000 0.31644 0.47027 Iteration 1 RMS(Cart)= 0.11717139 RMS(Int)= 0.00371764 Iteration 2 RMS(Cart)= 0.00649756 RMS(Int)= 0.00004791 Iteration 3 RMS(Cart)= 0.00001722 RMS(Int)= 0.00004701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91464 -0.00118 0.00316 0.00018 0.00333 2.91797 R2 2.85589 -0.00078 -0.00238 0.00032 -0.00210 2.85378 R3 2.06514 -0.00143 -0.00033 -0.00057 -0.00091 2.06424 R4 2.07133 -0.00148 -0.00220 -0.00061 -0.00281 2.06852 R5 2.74776 0.00019 -0.00025 0.00446 0.00426 2.75203 R6 2.85005 0.00020 -0.00105 0.00051 -0.00054 2.84951 R7 2.07599 -0.00214 -0.00299 -0.00181 -0.00481 2.07119 R8 2.62685 0.00121 -0.00252 0.00374 0.00125 2.62810 R9 2.42032 -0.00064 -0.00105 -0.00057 -0.00165 2.41867 R10 2.79226 -0.00607 0.00166 -0.00343 -0.00177 2.79049 R11 2.65078 0.00007 -0.00168 0.00058 -0.00110 2.64967 R12 2.64074 0.00063 -0.00205 0.00116 -0.00090 2.63984 R13 2.61605 0.00066 -0.00048 0.00056 0.00008 2.61613 R14 2.04758 -0.00106 -0.00097 -0.00020 -0.00117 2.04641 R15 2.63644 -0.00006 -0.00039 -0.00005 -0.00044 2.63600 R16 2.05128 -0.00126 -0.00109 -0.00020 -0.00129 2.04999 R17 2.62301 0.00051 -0.00093 0.00039 -0.00054 2.62246 R18 2.05048 -0.00109 -0.00087 -0.00022 -0.00108 2.04940 R19 2.63001 -0.00003 -0.00004 0.00007 0.00003 2.63004 R20 2.05092 -0.00122 -0.00106 -0.00018 -0.00124 2.04967 R21 2.04926 -0.00095 -0.00076 -0.00035 -0.00111 2.04816 R22 2.63164 0.00053 -0.00115 0.00103 -0.00012 2.63152 R23 2.64139 -0.00070 -0.00059 -0.00104 -0.00163 2.63976 R24 2.63186 -0.00040 -0.00060 -0.00109 -0.00169 2.63017 R25 2.04760 -0.00090 -0.00039 0.00053 0.00014 2.04774 R26 2.62462 0.00089 -0.00072 0.00141 0.00069 2.62531 R27 2.05125 -0.00117 -0.00098 -0.00025 -0.00122 2.05002 R28 2.63120 -0.00011 -0.00027 -0.00048 -0.00075 2.63044 R29 2.05051 -0.00109 -0.00090 -0.00020 -0.00111 2.04940 R30 2.62411 0.00056 -0.00104 0.00126 0.00021 2.62432 R31 2.05095 -0.00112 -0.00097 -0.00017 -0.00114 2.04981 R32 2.05356 -0.00093 -0.00053 -0.00069 -0.00122 2.05234 A1 1.76085 -0.00091 -0.00167 0.00526 0.00365 1.76450 A2 1.94721 0.00106 0.00051 0.00238 0.00286 1.95007 A3 1.96842 -0.00012 0.00099 -0.00371 -0.00254 1.96588 A4 1.96858 0.00002 -0.00235 -0.00296 -0.00537 1.96321 A5 1.93648 0.00025 0.00379 -0.00030 0.00368 1.94016 A6 1.88247 -0.00030 -0.00146 -0.00056 -0.00206 1.88042 A7 1.81380 0.00094 0.00270 -0.00152 0.00115 1.81496 A8 2.01754 -0.00026 -0.00379 -0.00035 -0.00403 2.01351 A9 1.91097 0.00039 0.00505 0.00199 0.00703 1.91800 A10 1.94169 -0.00081 -0.00300 -0.00400 -0.00706 1.93463 A11 1.86909 -0.00075 -0.00250 0.00152 -0.00097 1.86812 A12 1.90408 0.00044 0.00135 0.00235 0.00389 1.90797 A13 1.91902 -0.00053 0.00195 0.00143 0.00354 1.92256 A14 1.93498 -0.00129 -0.00092 0.00119 0.00030 1.93528 A15 1.96650 0.00180 0.00476 -0.00100 0.00372 1.97022 A16 2.19427 -0.00136 -0.00261 -0.00028 -0.00288 2.19139 A17 2.12147 -0.00044 -0.00203 0.00146 -0.00056 2.12091 A18 2.10930 0.00017 -0.00072 0.00037 -0.00035 2.10896 A19 2.09628 0.00054 -0.00110 0.00199 0.00090 2.09718 A20 2.07760 -0.00071 0.00182 -0.00236 -0.00055 2.07705 A21 2.09810 0.00043 -0.00094 0.00145 0.00050 2.09860 A22 2.07707 -0.00001 0.00026 0.00013 0.00039 2.07747 A23 2.10801 -0.00042 0.00068 -0.00157 -0.00090 2.10712 A24 2.10189 0.00003 -0.00012 0.00006 -0.00006 2.10183 A25 2.09034 -0.00023 0.00067 -0.00064 0.00003 2.09037 A26 2.09096 0.00020 -0.00055 0.00058 0.00003 2.09099 A27 2.08972 -0.00027 0.00031 -0.00064 -0.00033 2.08939 A28 2.09565 0.00019 -0.00041 0.00051 0.00011 2.09575 A29 2.09782 0.00008 0.00009 0.00013 0.00022 2.09804 A30 2.09599 0.00009 -0.00022 0.00016 -0.00006 2.09593 A31 2.09638 0.00010 -0.00011 0.00027 0.00016 2.09654 A32 2.09081 -0.00019 0.00033 -0.00043 -0.00010 2.09071 A33 2.10305 0.00042 -0.00085 0.00135 0.00050 2.10355 A34 2.09604 -0.00014 0.00011 0.00015 0.00026 2.09630 A35 2.08409 -0.00028 0.00074 -0.00150 -0.00075 2.08334 A36 2.12961 -0.00122 -0.00134 -0.00589 -0.00724 2.12236 A37 2.07631 0.00094 0.00074 0.00564 0.00636 2.08267 A38 2.07707 0.00028 0.00041 0.00020 0.00060 2.07767 A39 2.09895 0.00004 0.00010 0.00047 0.00057 2.09952 A40 2.08325 -0.00002 -0.00016 0.00084 0.00068 2.08393 A41 2.10093 -0.00001 0.00000 -0.00134 -0.00134 2.09959 A42 2.10240 -0.00023 -0.00046 -0.00080 -0.00125 2.10115 A43 2.08598 0.00014 0.00020 0.00064 0.00084 2.08682 A44 2.09480 0.00010 0.00025 0.00015 0.00040 2.09520 A45 2.08679 0.00004 0.00032 0.00060 0.00091 2.08770 A46 2.09856 0.00005 -0.00005 -0.00022 -0.00027 2.09828 A47 2.09782 -0.00009 -0.00027 -0.00039 -0.00066 2.09716 A48 2.09470 0.00000 -0.00007 -0.00030 -0.00037 2.09433 A49 2.09676 0.00000 -0.00017 -0.00018 -0.00034 2.09642 A50 2.09170 -0.00001 0.00022 0.00047 0.00069 2.09239 A51 2.10641 -0.00013 -0.00032 -0.00018 -0.00050 2.10591 A52 2.08950 0.00006 -0.00084 -0.00057 -0.00141 2.08809 A53 2.08725 0.00007 0.00117 0.00075 0.00191 2.08916 D1 0.21132 -0.00008 -0.03100 -0.01937 -0.05035 0.16097 D2 2.34404 -0.00057 -0.03508 -0.02570 -0.06076 2.28328 D3 -1.78076 0.00015 -0.03163 -0.02121 -0.05286 -1.83362 D4 2.30596 -0.00009 -0.03449 -0.01877 -0.05323 2.25272 D5 -1.84450 -0.00058 -0.03857 -0.02510 -0.06365 -1.90815 D6 0.31388 0.00014 -0.03511 -0.02061 -0.05575 0.25813 D7 -1.85530 0.00021 -0.03529 -0.02042 -0.05565 -1.91095 D8 0.27743 -0.00028 -0.03937 -0.02676 -0.06606 0.21136 D9 2.43581 0.00044 -0.03591 -0.02226 -0.05816 2.37765 D10 -0.15359 0.00022 0.02226 0.01521 0.03746 -0.11613 D11 3.03431 0.00027 0.01897 0.01097 0.02992 3.06424 D12 -2.23288 -0.00051 0.02373 0.01067 0.03440 -2.19848 D13 0.95502 -0.00045 0.02043 0.00643 0.02687 0.98189 D14 1.93609 -0.00031 0.02455 0.01368 0.03817 1.97426 D15 -1.15919 -0.00025 0.02126 0.00944 0.03064 -1.12856 D16 -0.21790 -0.00016 0.03155 0.01911 0.05086 -0.16704 D17 -2.40007 0.00001 0.03616 0.02282 0.05903 -2.34104 D18 1.80389 0.00039 0.03743 0.02130 0.05892 1.86280 D19 -1.67340 0.00043 0.10483 0.06437 0.16911 -1.50429 D20 1.44665 0.00036 0.09539 0.06172 0.15703 1.60368 D21 0.38960 0.00087 0.10341 0.05913 0.16258 0.55219 D22 -2.77354 0.00080 0.09397 0.05648 0.15050 -2.62303 D23 2.44780 -0.00026 0.09947 0.06008 0.15958 2.60737 D24 -0.71534 -0.00033 0.09004 0.05742 0.14750 -0.56784 D25 0.12995 0.00018 -0.01951 -0.00969 -0.02893 0.10102 D26 0.02434 -0.00029 -0.00300 -0.00456 -0.00760 0.01674 D27 3.12182 -0.00038 0.00010 -0.00057 -0.00049 3.12133 D28 -3.12341 -0.00002 0.00656 0.00376 0.01029 -3.11312 D29 0.02098 -0.00003 0.00565 0.00365 0.00928 0.03026 D30 0.06833 -0.00001 0.00281 -0.00077 0.00206 0.07039 D31 -3.07047 -0.00002 0.00190 -0.00088 0.00104 -3.06942 D32 -3.13460 -0.00007 -0.00056 -0.00102 -0.00157 -3.13618 D33 0.00551 -0.00002 -0.00035 -0.00046 -0.00081 0.00470 D34 0.00422 -0.00005 0.00034 -0.00091 -0.00057 0.00365 D35 -3.13885 -0.00001 0.00055 -0.00035 0.00019 -3.13866 D36 3.13231 0.00009 0.00080 0.00155 0.00234 3.13466 D37 -0.00519 0.00005 -0.00038 0.00080 0.00042 -0.00477 D38 -0.00653 0.00008 -0.00009 0.00144 0.00135 -0.00518 D39 3.13914 0.00004 -0.00127 0.00069 -0.00057 3.13857 D40 -0.00017 0.00001 -0.00014 0.00004 -0.00010 -0.00027 D41 3.14117 0.00003 0.00025 0.00034 0.00059 -3.14142 D42 -3.14025 -0.00004 -0.00034 -0.00053 -0.00088 -3.14114 D43 0.00109 -0.00002 0.00004 -0.00023 -0.00019 0.00090 D44 -0.00164 0.00001 -0.00028 0.00030 0.00001 -0.00163 D45 -3.14139 0.00000 -0.00014 0.00008 -0.00005 -3.14144 D46 3.14020 -0.00001 -0.00067 -0.00000 -0.00068 3.13952 D47 0.00045 -0.00002 -0.00053 -0.00022 -0.00074 -0.00029 D48 -0.00066 0.00001 0.00053 0.00023 0.00076 0.00011 D49 -3.14121 -0.00000 0.00036 -0.00015 0.00021 -3.14100 D50 3.13909 0.00002 0.00038 0.00045 0.00083 3.13992 D51 -0.00146 0.00001 0.00021 0.00006 0.00028 -0.00119 D52 0.00479 -0.00005 -0.00036 -0.00110 -0.00145 0.00334 D53 -3.14086 -0.00001 0.00081 -0.00036 0.00046 -3.14040 D54 -3.13784 -0.00004 -0.00019 -0.00072 -0.00090 -3.13874 D55 -0.00030 0.00000 0.00098 0.00002 0.00100 0.00070 D56 3.11656 -0.00020 -0.01024 -0.00502 -0.01520 3.10136 D57 -0.03683 -0.00021 -0.01399 -0.00791 -0.02186 -0.05869 D58 -0.00347 -0.00013 -0.00080 -0.00243 -0.00323 -0.00670 D59 3.12632 -0.00015 -0.00455 -0.00532 -0.00988 3.11644 D60 -3.11058 0.00020 0.01107 0.00488 0.01601 -3.09457 D61 0.03741 0.00018 0.01118 0.00526 0.01650 0.05391 D62 0.01013 0.00012 0.00192 0.00223 0.00414 0.01427 D63 -3.12507 0.00009 0.00203 0.00261 0.00463 -3.12044 D64 -0.00408 0.00007 -0.00057 0.00075 0.00020 -0.00388 D65 3.13395 0.00003 -0.00170 0.00004 -0.00166 3.13229 D66 -3.13375 0.00008 0.00322 0.00366 0.00690 -3.12685 D67 0.00428 0.00005 0.00208 0.00295 0.00504 0.00932 D68 0.00504 0.00002 0.00081 0.00117 0.00198 0.00702 D69 3.14019 -0.00004 -0.00095 -0.00025 -0.00120 3.13899 D70 -3.13297 0.00006 0.00195 0.00188 0.00384 -3.12912 D71 0.00218 0.00000 0.00019 0.00046 0.00066 0.00284 D72 0.00157 -0.00004 0.00030 -0.00138 -0.00108 0.00050 D73 3.13467 -0.00006 -0.00154 -0.00207 -0.00360 3.13107 D74 -3.13357 0.00002 0.00206 0.00004 0.00210 -3.13147 D75 -0.00048 -0.00000 0.00023 -0.00065 -0.00042 -0.00090 D76 -0.00923 -0.00003 -0.00168 -0.00033 -0.00200 -0.01123 D77 3.12597 -0.00000 -0.00181 -0.00072 -0.00250 3.12347 D78 3.14084 -0.00001 0.00015 0.00037 0.00052 3.14136 D79 -0.00715 0.00001 0.00003 -0.00002 0.00002 -0.00712 Item Value Threshold Converged? Maximum Force 0.006074 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.607832 0.001800 NO RMS Displacement 0.118276 0.001200 NO Predicted change in Energy=-8.835339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241285 -0.199266 -0.011651 2 6 0 -0.272964 -0.167680 1.531824 3 8 0 1.108064 -0.422231 1.917578 4 7 0 1.853550 -0.802458 0.806811 5 6 0 1.157600 -0.709517 -0.263319 6 6 0 1.728813 -1.032513 -1.586168 7 6 0 3.033147 -1.533625 -1.702839 8 6 0 3.558703 -1.826288 -2.949712 9 6 0 2.797800 -1.626582 -4.101633 10 6 0 1.505135 -1.133105 -3.995161 11 6 0 0.971418 -0.838997 -2.743905 12 1 0 -0.039792 -0.455191 -2.674258 13 1 0 0.907396 -0.975802 -4.886457 14 1 0 3.215083 -1.857883 -5.075544 15 1 0 4.568668 -2.213797 -3.031083 16 1 0 3.619644 -1.686381 -0.805404 17 6 0 -0.772148 1.117949 2.141514 18 6 0 0.081022 2.192703 2.378516 19 6 0 -0.417695 3.383675 2.898179 20 6 0 -1.771463 3.514447 3.181428 21 6 0 -2.629239 2.442781 2.950485 22 6 0 -2.130165 1.251456 2.440344 23 1 0 -2.800820 0.412804 2.277891 24 1 0 -3.686024 2.532716 3.177900 25 1 0 -2.156805 4.442827 3.588553 26 1 0 0.258949 4.210471 3.086348 27 1 0 1.139359 2.087593 2.170907 28 1 0 -0.871376 -1.004539 1.909767 29 1 0 -1.007548 -0.863058 -0.418402 30 1 0 -0.386966 0.790268 -0.456370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544123 0.000000 3 O 2.364822 1.456311 0.000000 4 N 2.328531 2.334662 1.390728 0.000000 5 C 1.510156 2.358525 2.200295 1.279907 0.000000 6 C 2.656067 3.804855 3.610265 2.407246 1.476665 7 C 3.919507 4.822781 4.248359 2.867821 2.503807 8 C 5.071422 6.125098 5.627390 4.250558 3.772159 9 C 5.291618 6.579804 6.366834 5.065926 4.273631 10 C 4.448639 5.885681 5.968541 4.825935 3.771850 11 C 3.056978 4.503444 4.682071 3.658835 2.490931 12 H 2.682456 4.222340 4.733246 3.977836 2.703896 13 H 5.068157 6.575762 6.829466 5.773955 4.637555 14 H 6.351418 7.660324 7.443412 6.129421 5.358124 15 H 6.025857 6.960468 6.298788 4.908480 4.643141 16 H 4.212876 4.787639 3.914171 2.549440 2.703661 17 C 2.579339 1.507895 2.440798 3.516203 3.584240 18 C 3.396807 2.532509 2.846956 3.818783 4.069544 19 C 4.619058 3.807886 4.215974 5.201546 5.406555 20 C 5.131166 4.304039 5.038495 6.116797 6.187695 21 C 4.632168 3.791983 4.821061 5.934839 5.882658 22 C 3.418295 2.507698 3.682477 4.770427 4.686641 23 H 3.488245 2.698821 4.013289 5.030318 4.835953 24 H 5.431683 4.653029 5.770910 6.887113 6.768659 25 H 6.178974 5.388485 6.092645 7.164779 7.236632 26 H 5.412357 4.676289 4.852725 5.733105 6.019478 27 H 3.449560 2.736666 2.522771 3.274633 3.708047 28 H 2.176540 1.096025 2.063329 2.946620 2.987655 29 H 1.092348 2.196939 3.182286 3.112989 2.176119 30 H 1.094612 2.209882 3.056289 3.025279 2.161552 6 7 8 9 10 6 C 0.000000 7 C 1.402146 0.000000 8 C 2.416160 1.384397 0.000000 9 C 2.797001 2.412103 1.394911 0.000000 10 C 2.421445 2.783878 2.406369 1.387746 0.000000 11 C 1.396943 2.411857 2.776895 2.408192 1.391759 12 H 2.155273 3.398475 3.860694 3.385482 2.142697 13 H 3.401448 3.868515 3.391716 2.147811 1.084641 14 H 3.881492 3.393138 2.153656 1.084494 2.148594 15 H 3.398233 2.141189 1.084810 2.151016 3.388595 16 H 2.147645 1.082914 2.149732 3.397666 3.866757 17 C 4.977439 6.024131 7.303792 7.697653 6.921852 18 C 5.369912 6.265622 7.525728 7.997509 7.328905 19 C 6.649781 7.566869 8.783695 9.189094 8.462665 20 C 7.460346 8.510193 9.722398 10.017551 9.156378 21 C 7.186898 8.338336 9.556564 9.784929 8.838665 22 C 6.026693 7.182091 8.419527 8.681325 7.766418 23 H 6.126783 7.325979 8.531407 8.729374 7.764165 24 H 8.045350 9.246837 10.441964 10.598648 9.583275 25 H 8.476740 9.521156 10.710637 10.978379 10.100175 26 H 7.175081 7.976661 9.152314 9.601251 8.958490 27 H 4.919160 5.630769 6.884216 7.475980 6.966138 28 H 4.356986 5.345667 6.626870 7.070129 6.366514 29 H 2.979944 4.292629 5.309049 5.350686 4.379464 30 H 3.012556 4.318719 5.350834 5.410345 4.449994 11 12 13 14 15 11 C 0.000000 12 H 1.083838 0.000000 13 H 2.147870 2.462119 0.000000 14 H 3.392448 4.281114 2.477749 0.000000 15 H 3.861703 4.945496 4.287185 2.477638 0.000000 16 H 3.389535 4.289513 4.951385 4.292690 2.476381 17 C 5.544094 5.118864 7.523100 8.765815 8.147429 18 C 6.018572 5.705827 7.968824 9.043926 8.295781 19 C 7.182876 6.777297 9.020059 10.210351 9.557806 20 C 7.847640 7.283253 9.614021 11.041067 10.564343 21 C 7.494056 6.836754 9.252684 10.819841 10.453360 22 C 6.392672 5.782859 8.238293 9.732843 9.317663 23 H 6.404313 5.735893 8.185779 9.768322 9.454819 24 H 8.253968 7.514675 9.921848 11.619895 11.367532 25 H 8.819494 8.227705 10.515544 11.984269 11.548256 26 H 7.745746 7.419045 9.533285 10.591512 9.862447 27 H 5.722632 5.597479 7.697051 8.508024 7.571184 28 H 5.007989 4.691119 7.025206 8.137685 7.447710 29 H 3.053662 2.488332 4.862432 6.364689 6.304347 30 H 3.119700 2.567240 4.941664 6.428392 6.341282 16 17 18 19 20 16 H 0.000000 17 C 5.986353 0.000000 18 C 6.140560 1.392539 0.000000 19 C 7.464723 2.414890 1.391827 0.000000 20 C 8.485722 2.797009 2.413167 1.389252 0.000000 21 C 8.378855 2.420414 2.781223 2.403943 1.391970 22 C 7.226760 1.396902 2.403979 2.772819 2.408112 23 H 7.425338 2.152055 3.388684 3.858771 3.390597 24 H 9.329537 3.400932 3.865909 3.388857 2.151593 25 H 9.499548 3.881497 3.396339 2.150098 1.084494 26 H 7.823865 3.394048 2.145710 1.084825 2.148502 27 H 5.408615 2.143579 1.083618 2.152480 3.395578 28 H 5.292100 2.137407 3.368849 4.520974 4.780013 29 H 4.715776 3.245453 4.283154 5.420551 5.718819 30 H 4.723191 2.646647 3.197252 4.240248 4.750954 21 22 23 24 25 21 C 0.000000 22 C 1.388731 0.000000 23 H 2.145374 1.086051 0.000000 24 H 1.084712 2.146232 2.467311 0.000000 25 H 2.151862 3.391746 4.286453 2.481063 0.000000 26 H 3.388925 3.857584 4.943487 4.287896 2.478319 27 H 3.864742 3.385485 4.282683 4.949393 4.292033 28 H 4.007143 2.637343 2.422217 4.694952 5.843326 29 H 4.990776 3.728789 3.480466 5.624846 6.747510 30 H 4.400597 3.412095 3.666791 5.208438 5.730177 26 27 28 29 30 26 H 0.000000 27 H 2.473815 0.000000 28 H 5.464275 3.697639 0.000000 29 H 6.295076 4.474379 2.336435 0.000000 30 H 4.966472 3.303832 3.009085 1.766366 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 6 0 0.044685 0.586771 0.691348 2 6 0 1.201011 -0.378214 1.031980 3 8 0 0.688398 -1.688482 0.656125 4 7 0 -0.667192 -1.604907 0.356931 5 6 0 -1.064586 -0.388413 0.376537 6 6 0 -2.462580 -0.027876 0.066430 7 6 0 -3.423023 -1.019528 -0.178905 8 6 0 -4.728807 -0.667495 -0.474803 9 6 0 -5.102885 0.675116 -0.531737 10 6 0 -4.159228 1.663022 -0.288033 11 6 0 -2.845585 1.314419 0.011655 12 1 0 -2.118413 2.095477 0.201059 13 1 0 -4.442960 2.709052 -0.330011 14 1 0 -6.127409 0.944512 -0.763910 15 1 0 -5.465706 -1.441004 -0.663153 16 1 0 -3.127159 -2.060266 -0.133834 17 6 0 2.507199 -0.092812 0.334725 18 6 0 2.782576 -0.596878 -0.933837 19 6 0 3.977315 -0.277136 -1.572230 20 6 0 4.905028 0.551251 -0.953243 21 6 0 4.637796 1.055502 0.316363 22 6 0 3.449658 0.729271 0.957047 23 1 0 3.253562 1.111650 1.954464 24 1 0 5.360740 1.695091 0.811214 25 1 0 5.836171 0.796710 -1.452091 26 1 0 4.183548 -0.683364 -2.556757 27 1 0 2.066018 -1.254117 -1.412175 28 1 0 1.364788 -0.396236 2.115550 29 1 0 -0.198937 1.239095 1.532980 30 1 0 0.267460 1.223595 -0.170628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4499409 0.2009076 0.1931674 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 1064.6656503295 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= 1.69D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.53D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998980 -0.044985 -0.003475 0.001981 Ang= -5.18 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) = -709.550599501 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 6 -0.001388445 -0.000343752 0.000194416 2 6 -0.000996802 -0.000551773 -0.003015329 3 8 -0.000188968 -0.000000425 0.001348596 4 7 0.001261291 -0.000474545 -0.000788456 5 6 0.001402296 -0.000696428 -0.002923327 6 6 -0.002778929 0.001435973 0.006372792 7 6 0.000424098 0.000028566 0.000577118 8 6 0.001156482 -0.000490895 -0.000629379 9 6 0.001000023 -0.000476141 -0.000956980 10 6 -0.001126918 0.000355787 -0.000606763 11 6 -0.000600496 0.000063034 -0.001106036 12 1 0.000526990 -0.000123477 -0.000080529 13 1 0.000314764 -0.000083236 0.000724831 14 1 -0.000321467 0.000174627 0.000602963 15 1 -0.000729927 0.000290978 0.000287729 16 1 -0.000231920 0.000028140 -0.000610607 17 6 -0.001843522 -0.000766673 0.000251616 18 6 0.001376497 0.000877584 -0.000173693 19 6 0.001953413 0.000311077 -0.000288799 20 6 -0.001526057 0.000510543 0.000476425 21 6 -0.000938234 0.001151897 0.000600482 22 6 0.000740730 -0.001411334 -0.000275350 23 1 0.000332163 0.000472864 0.000095020 24 1 0.000704794 -0.000095604 -0.000132151 25 1 0.000209775 -0.000584504 -0.000285874 26 1 -0.000512602 -0.000531183 -0.000135423 27 1 -0.000594622 0.000080038 0.000264295 28 1 0.001316526 0.000712498 0.000051971 29 1 0.000833618 0.000751006 -0.000360901 30 1 0.000225448 -0.000614643 0.000521345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006372792 RMS 0.001125961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005278055 RMS 0.000587603 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.23D-04 DEPred=-8.84D-05 R= 3.65D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 2.3448D+00 1.3370D+00 Trust test= 3.65D+00 RLast= 4.46D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00432 0.01584 0.01661 0.01977 Eigenvalues --- 0.02760 0.02777 0.02790 0.02809 0.02818 Eigenvalues --- 0.02824 0.02840 0.02843 0.02848 0.02851 Eigenvalues --- 0.02855 0.02855 0.02855 0.02859 0.02861 Eigenvalues --- 0.02863 0.02869 0.02876 0.04358 0.04733 Eigenvalues --- 0.05051 0.05867 0.07863 0.08357 0.08970 Eigenvalues --- 0.15634 0.15787 0.15988 0.15988 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.21150 0.21960 0.21998 0.21999 Eigenvalues --- 0.22003 0.22434 0.23515 0.24218 0.24997 Eigenvalues --- 0.25081 0.26755 0.28418 0.30171 0.31124 Eigenvalues --- 0.31982 0.31996 0.32031 0.32447 0.33203 Eigenvalues --- 0.33232 0.33249 0.33260 0.33268 0.33278 Eigenvalues --- 0.33299 0.33317 0.33376 0.33492 0.34497 Eigenvalues --- 0.47462 0.50279 0.50440 0.50685 0.50853 Eigenvalues --- 0.55713 0.56459 0.56489 0.56639 0.56702 Eigenvalues --- 0.56984 0.57005 0.60121 0.73629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.61167098D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64743 0.12798 -2.00000 0.65302 0.57158 Iteration 1 RMS(Cart)= 0.08360296 RMS(Int)= 0.00207732 Iteration 2 RMS(Cart)= 0.00347441 RMS(Int)= 0.00019435 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00019433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91797 -0.00142 -0.00307 -0.00237 -0.00518 2.91279 R2 2.85378 -0.00040 -0.00338 0.00202 -0.00144 2.85234 R3 2.06424 -0.00091 -0.00461 0.00172 -0.00289 2.06135 R4 2.06852 -0.00080 -0.00543 0.00224 -0.00319 2.06533 R5 2.75203 0.00058 0.00188 0.00528 0.00736 2.75939 R6 2.84951 0.00021 0.00045 0.00019 0.00064 2.85015 R7 2.07119 -0.00124 -0.00808 0.00210 -0.00598 2.06521 R8 2.62810 0.00046 0.00435 -0.00039 0.00382 2.63192 R9 2.41867 -0.00003 -0.00118 0.00073 -0.00074 2.41793 R10 2.79049 -0.00528 -0.01194 -0.00222 -0.01416 2.77633 R11 2.64967 0.00063 -0.00063 0.00175 0.00111 2.65079 R12 2.63984 0.00109 0.00039 0.00204 0.00243 2.64226 R13 2.61613 0.00067 0.00091 0.00037 0.00128 2.61741 R14 2.04641 -0.00064 -0.00347 0.00150 -0.00197 2.04444 R15 2.63600 0.00019 -0.00055 0.00036 -0.00019 2.63581 R16 2.04999 -0.00081 -0.00414 0.00154 -0.00260 2.04740 R17 2.62246 0.00080 0.00038 0.00094 0.00133 2.62379 R18 2.04940 -0.00070 -0.00353 0.00127 -0.00226 2.04714 R19 2.63004 0.00001 -0.00034 -0.00006 -0.00040 2.62965 R20 2.04967 -0.00078 -0.00399 0.00148 -0.00251 2.04716 R21 2.04816 -0.00054 -0.00311 0.00137 -0.00174 2.04641 R22 2.63152 0.00121 0.00045 0.00261 0.00306 2.63458 R23 2.63976 -0.00066 -0.00201 -0.00115 -0.00316 2.63660 R24 2.63017 -0.00029 -0.00139 -0.00093 -0.00232 2.62785 R25 2.04774 -0.00064 -0.00264 0.00139 -0.00125 2.04649 R26 2.62531 0.00123 0.00138 0.00205 0.00344 2.62874 R27 2.05002 -0.00075 -0.00382 0.00137 -0.00245 2.04757 R28 2.63044 -0.00017 -0.00063 -0.00085 -0.00148 2.62896 R29 2.04940 -0.00068 -0.00354 0.00137 -0.00217 2.04723 R30 2.62432 0.00107 0.00060 0.00231 0.00291 2.62723 R31 2.04981 -0.00072 -0.00364 0.00131 -0.00232 2.04749 R32 2.05234 -0.00058 -0.00303 0.00076 -0.00226 2.05008 A1 1.76450 -0.00061 -0.00394 0.00382 0.00098 1.76548 A2 1.95007 0.00070 0.01300 -0.00247 0.01015 1.96023 A3 1.96588 -0.00004 -0.00526 -0.00032 -0.00544 1.96044 A4 1.96321 -0.00001 -0.00192 -0.00197 -0.00425 1.95896 A5 1.94016 0.00016 -0.00030 0.00020 -0.00015 1.94000 A6 1.88042 -0.00019 -0.00212 0.00075 -0.00128 1.87914 A7 1.81496 0.00073 0.00353 -0.00224 0.00208 1.81704 A8 2.01351 -0.00009 -0.00123 0.00129 -0.00010 2.01341 A9 1.91800 0.00024 0.01158 -0.00202 0.00941 1.92741 A10 1.93463 -0.00056 -0.01005 0.00141 -0.00903 1.92560 A11 1.86812 -0.00055 -0.01137 0.00439 -0.00721 1.86091 A12 1.90797 0.00020 0.00603 -0.00244 0.00391 1.91188 A13 1.92256 -0.00033 -0.00187 0.00080 0.00014 1.92270 A14 1.93528 -0.00105 -0.00551 0.00139 -0.00364 1.93163 A15 1.97022 0.00126 0.00781 -0.00257 0.00560 1.97582 A16 2.19139 -0.00107 -0.00617 0.00070 -0.00565 2.18574 A17 2.12091 -0.00019 -0.00155 0.00203 0.00029 2.12120 A18 2.10896 0.00028 0.00063 0.00082 0.00146 2.11041 A19 2.09718 0.00041 0.00235 0.00080 0.00316 2.10033 A20 2.07705 -0.00069 -0.00298 -0.00162 -0.00461 2.07244 A21 2.09860 0.00036 0.00201 0.00087 0.00287 2.10148 A22 2.07747 -0.00003 0.00059 -0.00005 0.00053 2.07800 A23 2.10712 -0.00034 -0.00259 -0.00082 -0.00341 2.10371 A24 2.10183 0.00005 0.00008 0.00007 0.00015 2.10198 A25 2.09037 -0.00026 -0.00131 -0.00082 -0.00212 2.08825 A26 2.09099 0.00021 0.00123 0.00074 0.00197 2.09296 A27 2.08939 -0.00019 -0.00130 -0.00027 -0.00157 2.08783 A28 2.09575 0.00016 0.00098 0.00037 0.00134 2.09710 A29 2.09804 0.00003 0.00032 -0.00010 0.00022 2.09826 A30 2.09593 0.00013 0.00031 0.00031 0.00062 2.09655 A31 2.09654 0.00009 0.00071 0.00028 0.00099 2.09753 A32 2.09071 -0.00021 -0.00102 -0.00059 -0.00161 2.08910 A33 2.10355 0.00034 0.00190 0.00064 0.00253 2.10608 A34 2.09630 -0.00013 -0.00034 0.00013 -0.00021 2.09609 A35 2.08334 -0.00021 -0.00155 -0.00077 -0.00232 2.08101 A36 2.12236 -0.00087 -0.00654 -0.00356 -0.01007 2.11230 A37 2.08267 0.00074 0.00521 0.00407 0.00931 2.09198 A38 2.07767 0.00013 0.00104 -0.00038 0.00067 2.07834 A39 2.09952 0.00002 0.00029 0.00037 0.00066 2.10018 A40 2.08393 0.00006 -0.00002 0.00141 0.00141 2.08534 A41 2.09959 -0.00008 -0.00036 -0.00181 -0.00215 2.09744 A42 2.10115 -0.00016 -0.00121 -0.00032 -0.00153 2.09962 A43 2.08682 0.00014 0.00079 0.00074 0.00152 2.08835 A44 2.09520 0.00002 0.00042 -0.00042 0.00000 2.09520 A45 2.08770 0.00001 0.00064 0.00022 0.00086 2.08857 A46 2.09828 0.00002 0.00017 -0.00040 -0.00022 2.09806 A47 2.09716 -0.00004 -0.00083 0.00018 -0.00065 2.09650 A48 2.09433 0.00004 0.00002 -0.00012 -0.00009 2.09423 A49 2.09642 0.00001 -0.00013 0.00004 -0.00009 2.09632 A50 2.09239 -0.00005 0.00009 0.00009 0.00019 2.09258 A51 2.10591 -0.00005 -0.00083 0.00024 -0.00060 2.10531 A52 2.08809 0.00006 -0.00010 -0.00029 -0.00038 2.08771 A53 2.08916 -0.00001 0.00093 0.00005 0.00098 2.09015 D1 0.16097 -0.00004 -0.02096 -0.00551 -0.02644 0.13453 D2 2.28328 -0.00028 -0.03175 -0.00458 -0.03632 2.24696 D3 -1.83362 0.00011 -0.01466 -0.00853 -0.02334 -1.85696 D4 2.25272 -0.00009 -0.01959 -0.00676 -0.02620 2.22652 D5 -1.90815 -0.00032 -0.03038 -0.00583 -0.03608 -1.94423 D6 0.25813 0.00007 -0.01329 -0.00978 -0.02309 0.23504 D7 -1.91095 0.00015 -0.01657 -0.00782 -0.02438 -1.93533 D8 0.21136 -0.00008 -0.02736 -0.00689 -0.03426 0.17710 D9 2.37765 0.00031 -0.01027 -0.01084 -0.02128 2.35637 D10 -0.11613 0.00008 0.01610 0.00356 0.01952 -0.09661 D11 3.06424 0.00011 0.01275 -0.00113 0.01156 3.07580 D12 -2.19848 -0.00038 0.00401 0.00514 0.00897 -2.18951 D13 0.98189 -0.00036 0.00066 0.00044 0.00101 0.98290 D14 1.97426 -0.00024 0.00838 0.00541 0.01368 1.98794 D15 -1.12856 -0.00021 0.00503 0.00071 0.00572 -1.12283 D16 -0.16704 -0.00008 0.02036 0.00605 0.02667 -0.14037 D17 -2.34104 -0.00012 0.02535 0.00511 0.03056 -2.31048 D18 1.86280 0.00029 0.03026 0.00461 0.03516 1.89796 D19 -1.50429 0.00015 0.10107 0.02639 0.12705 -1.37724 D20 1.60368 0.00017 0.09337 0.03119 0.12416 1.72784 D21 0.55219 0.00062 0.09727 0.02540 0.12305 0.67524 D22 -2.62303 0.00065 0.08956 0.03020 0.12017 -2.50287 D23 2.60737 -0.00026 0.08116 0.03011 0.11127 2.71865 D24 -0.56784 -0.00024 0.07346 0.03491 0.10838 -0.45946 D25 0.10102 0.00004 -0.01251 -0.00383 -0.01558 0.08544 D26 0.01674 -0.00012 -0.00360 -0.00032 -0.00392 0.01282 D27 3.12133 -0.00017 -0.00059 0.00414 0.00355 3.12487 D28 -3.11312 -0.00005 0.00332 0.00216 0.00541 -3.10771 D29 0.03026 -0.00006 0.00255 0.00177 0.00424 0.03450 D30 0.07039 -0.00004 -0.00052 -0.00282 -0.00327 0.06712 D31 -3.06942 -0.00006 -0.00129 -0.00321 -0.00443 -3.07386 D32 -3.13618 -0.00005 -0.00277 -0.00001 -0.00278 -3.13896 D33 0.00470 -0.00002 -0.00086 -0.00036 -0.00122 0.00348 D34 0.00365 -0.00003 -0.00200 0.00038 -0.00162 0.00203 D35 -3.13866 -0.00000 -0.00009 0.00003 -0.00007 -3.13872 D36 3.13466 0.00005 0.00373 -0.00037 0.00336 3.13802 D37 -0.00477 0.00005 0.00173 0.00122 0.00295 -0.00182 D38 -0.00518 0.00004 0.00296 -0.00076 0.00221 -0.00297 D39 3.13857 0.00004 0.00096 0.00083 0.00180 3.14038 D40 -0.00027 0.00001 0.00033 -0.00014 0.00018 -0.00009 D41 -3.14142 0.00002 0.00133 -0.00045 0.00088 -3.14055 D42 -3.14114 -0.00002 -0.00160 0.00021 -0.00140 3.14064 D43 0.00090 -0.00001 -0.00060 -0.00010 -0.00070 0.00019 D44 -0.00163 0.00001 0.00043 0.00027 0.00069 -0.00094 D45 -3.14144 0.00000 -0.00001 0.00016 0.00015 -3.14129 D46 3.13952 0.00000 -0.00058 0.00058 -0.00001 3.13951 D47 -0.00029 -0.00001 -0.00101 0.00047 -0.00055 -0.00084 D48 0.00011 -0.00001 0.00054 -0.00065 -0.00010 0.00000 D49 -3.14100 -0.00001 -0.00012 -0.00022 -0.00033 -3.14133 D50 3.13992 0.00000 0.00097 -0.00053 0.00044 3.14035 D51 -0.00119 0.00000 0.00032 -0.00011 0.00021 -0.00098 D52 0.00334 -0.00002 -0.00227 0.00090 -0.00136 0.00198 D53 -3.14040 -0.00002 -0.00028 -0.00068 -0.00095 -3.14135 D54 -3.13874 -0.00002 -0.00162 0.00048 -0.00113 -3.13987 D55 0.00070 -0.00002 0.00037 -0.00110 -0.00072 -0.00002 D56 3.10136 -0.00004 -0.01252 0.00473 -0.00773 3.09363 D57 -0.05869 -0.00005 -0.01499 0.00288 -0.01206 -0.07074 D58 -0.00670 -0.00007 -0.00488 -0.00014 -0.00503 -0.01173 D59 3.11644 -0.00008 -0.00736 -0.00198 -0.00935 3.10708 D60 -3.09457 0.00003 0.01223 -0.00573 0.00658 -3.08798 D61 0.05391 0.00002 0.01154 -0.00492 0.00668 0.06059 D62 0.01427 0.00004 0.00467 -0.00112 0.00354 0.01781 D63 -3.12044 0.00002 0.00397 -0.00032 0.00364 -3.11680 D64 -0.00388 0.00005 0.00201 0.00057 0.00259 -0.00128 D65 3.13229 0.00004 0.00027 0.00085 0.00112 3.13341 D66 -3.12685 0.00006 0.00449 0.00240 0.00691 -3.11994 D67 0.00932 0.00004 0.00275 0.00267 0.00543 0.01476 D68 0.00702 0.00000 0.00115 0.00024 0.00139 0.00841 D69 3.13899 -0.00000 -0.00155 0.00135 -0.00021 3.13877 D70 -3.12912 0.00002 0.00289 -0.00003 0.00287 -3.12626 D71 0.00284 0.00001 0.00019 0.00107 0.00127 0.00411 D72 0.00050 -0.00004 -0.00138 -0.00150 -0.00288 -0.00238 D73 3.13107 -0.00002 -0.00277 -0.00030 -0.00306 3.12800 D74 -3.13147 -0.00003 0.00132 -0.00260 -0.00128 -3.13276 D75 -0.00090 -0.00002 -0.00007 -0.00140 -0.00147 -0.00237 D76 -0.01123 0.00002 -0.00156 0.00194 0.00040 -0.01083 D77 3.12347 0.00003 -0.00087 0.00114 0.00030 3.12377 D78 3.14136 0.00000 -0.00016 0.00075 0.00058 -3.14124 D79 -0.00712 0.00001 0.00052 -0.00006 0.00048 -0.00664 Item Value Threshold Converged? Maximum Force 0.005278 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.429909 0.001800 NO RMS Displacement 0.083907 0.001200 NO Predicted change in Energy=-1.972287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273582 -0.224809 -0.024672 2 6 0 -0.336722 -0.205530 1.515298 3 8 0 1.031841 -0.499014 1.931351 4 7 0 1.802862 -0.856402 0.827922 5 6 0 1.129814 -0.731356 -0.253061 6 6 0 1.721532 -1.026032 -1.565119 7 6 0 3.025300 -1.532764 -1.670369 8 6 0 3.573838 -1.803901 -2.912957 9 6 0 2.837090 -1.576750 -4.075325 10 6 0 1.545225 -1.076525 -3.982300 11 6 0 0.989985 -0.803828 -2.735803 12 1 0 -0.018881 -0.414232 -2.680025 13 1 0 0.964858 -0.896956 -4.879234 14 1 0 3.270478 -1.790683 -5.044831 15 1 0 4.581628 -2.195957 -2.979917 16 1 0 3.594996 -1.709172 -0.767723 17 6 0 -0.803342 1.091955 2.126496 18 6 0 0.059591 2.180143 2.248460 19 6 0 -0.401090 3.387634 2.761782 20 6 0 -1.728068 3.521555 3.157092 21 6 0 -2.592403 2.437122 3.046062 22 6 0 -2.129088 1.228201 2.539407 23 1 0 -2.802093 0.380174 2.469975 24 1 0 -3.624178 2.529677 3.363564 25 1 0 -2.084780 4.462126 3.559238 26 1 0 0.280954 4.223954 2.858850 27 1 0 1.097819 2.071974 1.960050 28 1 0 -0.957822 -1.026584 1.881978 29 1 0 -1.026134 -0.882424 -0.461815 30 1 0 -0.409567 0.769181 -0.458233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541384 0.000000 3 O 2.367560 1.460205 0.000000 4 N 2.331833 2.339645 1.392750 0.000000 5 C 1.509395 2.356759 2.198917 1.279513 0.000000 6 C 2.644885 3.794548 3.602600 2.400424 1.469170 7 C 3.911738 4.818009 4.244397 2.862391 2.498777 8 C 5.063435 6.120189 5.624216 4.245974 3.768110 9 C 5.283163 6.573308 6.364008 5.062644 4.270736 10 C 4.438052 5.875708 5.963921 4.822144 3.768147 11 C 3.046654 4.493325 4.677285 3.655636 2.487733 12 H 2.674258 4.212518 4.730327 3.977431 2.703743 13 H 5.054927 6.562180 6.822530 5.768495 4.632074 14 H 6.341477 7.652443 7.439558 6.125032 5.354034 15 H 6.015976 6.954057 6.292945 4.900570 4.636358 16 H 4.209674 4.788687 3.913981 2.546575 2.701503 17 C 2.577215 1.508233 2.436629 3.503525 3.567050 18 C 3.325947 2.527059 2.867701 3.778561 3.984947 19 C 4.564026 3.803774 4.224800 5.158397 5.329074 20 C 5.125855 4.303777 5.028371 6.087611 6.154989 21 C 4.678911 3.796702 4.795687 5.923326 5.897318 22 C 3.482620 2.513357 3.653009 4.768121 4.717858 23 H 3.603142 2.707862 3.970156 5.042923 4.910226 24 H 5.503983 4.658843 5.736089 6.880972 6.805495 25 H 6.171888 5.387060 6.080810 7.131661 7.199965 26 H 5.330450 4.669795 4.871397 5.678987 5.912668 27 H 3.330927 2.728138 2.571994 3.217792 3.571770 28 H 2.178609 1.092862 2.059011 2.959960 3.000629 29 H 1.090819 2.200556 3.179545 3.109231 2.171293 30 H 1.092925 2.202315 3.065304 3.031758 2.159491 6 7 8 9 10 6 C 0.000000 7 C 1.402736 0.000000 8 C 2.419254 1.385076 0.000000 9 C 2.801588 2.412710 1.394810 0.000000 10 C 2.424128 2.782769 2.405793 1.388450 0.000000 11 C 1.398226 2.410188 2.776297 2.409050 1.391550 12 H 2.155540 3.396698 3.859154 3.384506 2.140323 13 H 3.401849 3.866069 3.390512 2.147939 1.083311 14 H 3.884884 3.393174 2.153390 1.083298 2.148369 15 H 3.398607 2.139368 1.083435 2.150988 3.387867 16 H 2.147647 1.081870 2.147429 3.395907 3.864623 17 C 4.948624 5.996986 7.276110 7.670548 6.894597 18 C 5.252141 6.159410 7.406940 7.862506 7.185775 19 C 6.535139 7.456167 8.657642 9.048588 8.318624 20 C 7.408074 8.452517 9.660031 9.956969 9.100973 21 C 7.201837 8.340462 9.566542 9.813496 8.880516 22 C 6.062671 7.205058 8.452532 8.734149 7.832305 23 H 6.222747 7.400020 8.625465 8.858380 7.915365 24 H 8.093924 9.276825 10.487424 10.674634 9.679316 25 H 8.418249 9.455179 10.638251 10.907767 10.036354 26 H 7.014921 7.822088 8.971727 9.394934 8.746130 27 H 4.734287 5.467107 6.700692 7.263883 6.739788 28 H 4.365938 5.361030 6.643159 7.084736 6.376323 29 H 2.964383 4.277577 5.293105 5.335170 4.363872 30 H 2.998261 4.308890 5.339844 5.396992 4.432481 11 12 13 14 15 11 C 0.000000 12 H 1.082916 0.000000 13 H 2.145600 2.457088 0.000000 14 H 3.392070 4.278646 2.478317 0.000000 15 H 3.859730 4.942586 4.286705 2.479361 0.000000 16 H 3.388077 4.288808 4.947913 4.290176 2.470669 17 C 5.518330 5.097708 7.494168 8.736907 8.116879 18 C 5.883247 5.570180 7.816141 8.903334 8.181380 19 C 7.051730 6.649326 8.866152 10.061739 9.432448 20 C 7.798908 7.244562 9.558118 10.976197 10.495956 21 C 7.534403 6.895021 9.304864 10.849436 10.452012 22 C 6.456439 5.864558 8.314146 9.787219 9.339245 23 H 6.548423 5.907610 8.356546 9.902578 9.531900 24 H 8.342964 7.628220 10.037170 11.700552 11.397659 25 H 8.764245 8.183839 10.451213 11.908250 11.468723 26 H 7.555227 7.230616 9.304267 10.372140 9.685156 27 H 5.507531 5.381314 7.457079 8.289085 7.399691 28 H 5.016719 4.697707 7.030468 8.151260 7.462637 29 H 3.040055 2.480769 4.845394 6.347428 6.285952 30 H 3.101681 2.547442 4.920396 6.413464 6.329530 16 17 18 19 20 16 H 0.000000 17 C 5.963908 0.000000 18 C 6.059968 1.394160 0.000000 19 C 7.375876 2.415686 1.390598 0.000000 20 C 8.432063 2.796463 2.412618 1.391071 0.000000 21 C 8.367832 2.419879 2.781237 2.405440 1.391185 22 C 7.233976 1.395228 2.404404 2.774631 2.408697 23 H 7.467985 2.149329 3.387948 3.859376 3.390270 24 H 9.335516 3.399191 3.864685 3.389178 2.149810 25 H 9.437551 3.879805 3.394689 2.150647 1.083346 26 H 7.703044 3.394327 2.144468 1.083529 2.149065 27 H 5.289017 2.145357 1.082958 2.149527 3.394089 28 H 5.311778 2.138191 3.384159 4.535342 4.785892 29 H 4.704458 3.262999 4.231277 5.386619 5.743191 30 H 4.719591 2.634401 3.088221 4.150285 4.731235 21 22 23 24 25 21 C 0.000000 22 C 1.390269 0.000000 23 H 2.146365 1.084853 0.000000 24 H 1.083483 2.146711 2.468742 0.000000 25 H 2.149807 3.391207 4.285249 2.478385 0.000000 26 H 3.388804 3.858092 4.942777 4.286649 2.478702 27 H 3.864000 3.385342 4.281533 4.947384 4.289426 28 H 4.003025 2.624526 2.392916 4.685248 5.848861 29 H 5.077183 3.831264 3.652887 5.746808 6.771545 30 H 4.452739 3.486159 3.801304 5.295206 5.708262 26 27 28 29 30 26 H 0.000000 27 H 2.471059 0.000000 28 H 5.482425 3.719249 0.000000 29 H 6.229799 4.370935 2.349215 0.000000 30 H 4.838937 3.133301 3.000324 1.762943 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 6 0 0.043540 0.516893 0.786926 2 6 0 1.205812 -0.467150 1.024933 3 8 0 0.696000 -1.745107 0.535939 4 7 0 -0.657521 -1.635318 0.226615 5 6 0 -1.054524 -0.426175 0.358962 6 6 0 -2.441977 -0.037207 0.072367 7 6 0 -3.401414 -0.997580 -0.280949 8 6 0 -4.705795 -0.618677 -0.551981 9 6 0 -5.082090 0.722321 -0.477011 10 6 0 -4.140517 1.680820 -0.126992 11 6 0 -2.829249 1.304233 0.147175 12 1 0 -2.106729 2.063701 0.418984 13 1 0 -4.423005 2.724859 -0.065804 14 1 0 -6.103601 1.013583 -0.689652 15 1 0 -5.437104 -1.370803 -0.822766 16 1 0 -3.108008 -2.037353 -0.337764 17 6 0 2.499178 -0.119093 0.331516 18 6 0 2.682454 -0.387356 -1.024259 19 6 0 3.858682 -0.008936 -1.662263 20 6 0 4.863136 0.642394 -0.953802 21 6 0 4.690306 0.905554 0.401290 22 6 0 3.516960 0.520442 1.039878 23 1 0 3.393051 0.712672 2.100350 24 1 0 5.473174 1.401164 0.962916 25 1 0 5.779978 0.934226 -1.451671 26 1 0 3.992700 -0.229689 -2.714566 27 1 0 1.910166 -0.912132 -1.572877 28 1 0 1.386990 -0.591838 2.095435 29 1 0 -0.218388 1.074023 1.687418 30 1 0 0.268398 1.242794 0.001439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4391156 0.2021046 0.1955082 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 1066.1659633433 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= 1.63D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.52D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998378 -0.056863 -0.002636 0.000880 Ang= -6.53 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) = -709.550800144 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 6 0.000009227 0.000140671 0.000765641 2 6 0.000077803 0.000324974 -0.000813559 3 8 0.000646589 -0.000324377 -0.000036765 4 7 -0.000459684 0.000363206 0.001123832 5 6 0.000429753 -0.000452774 -0.001632968 6 6 -0.000572273 0.000276664 0.001383683 7 6 0.000390036 -0.000126883 -0.000213454 8 6 -0.000037517 0.000006852 -0.000022869 9 6 0.000202022 -0.000082282 -0.000070087 10 6 -0.000189005 0.000117856 0.000171788 11 6 -0.000162700 -0.000103660 -0.000562416 12 1 -0.000079295 0.000073235 0.000030601 13 1 -0.000067881 0.000016903 -0.000080637 14 1 0.000009046 -0.000021862 -0.000084894 15 1 0.000105321 -0.000025595 0.000041256 16 1 0.000044518 -0.000010952 0.000091531 17 6 -0.000940101 -0.000659265 -0.000143142 18 6 0.000338247 0.000840684 0.000166725 19 6 0.000619920 -0.000356108 -0.000200411 20 6 -0.000748910 -0.000220816 0.000188360 21 6 0.000122829 0.000763539 0.000301855 22 6 0.000736868 -0.000587841 -0.000199770 23 1 -0.000161578 -0.000030601 -0.000118683 24 1 -0.000085899 -0.000050705 0.000014472 25 1 -0.000003244 0.000112647 -0.000009509 26 1 0.000014267 0.000112093 0.000014484 27 1 0.000012014 0.000031285 -0.000092288 28 1 -0.000185600 -0.000246356 0.000172657 29 1 -0.000126847 -0.000041379 -0.000006938 30 1 0.000062075 0.000160849 -0.000178495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632968 RMS 0.000407362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832362 RMS 0.000177573 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.01D-04 DEPred=-1.97D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.3448D+00 9.4122D-01 Trust test= 1.02D+00 RLast= 3.14D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00404 0.01582 0.01662 0.01969 Eigenvalues --- 0.02740 0.02777 0.02790 0.02809 0.02818 Eigenvalues --- 0.02838 0.02840 0.02842 0.02849 0.02853 Eigenvalues --- 0.02855 0.02855 0.02855 0.02860 0.02862 Eigenvalues --- 0.02867 0.02869 0.02877 0.04301 0.04734 Eigenvalues --- 0.05075 0.05851 0.07886 0.08351 0.09034 Eigenvalues --- 0.15444 0.15802 0.15984 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.20751 0.21941 0.21996 0.21999 Eigenvalues --- 0.22002 0.22296 0.23513 0.24263 0.24998 Eigenvalues --- 0.25098 0.26607 0.28845 0.30180 0.31101 Eigenvalues --- 0.31956 0.31998 0.32024 0.32494 0.33140 Eigenvalues --- 0.33231 0.33249 0.33258 0.33267 0.33277 Eigenvalues --- 0.33293 0.33319 0.33377 0.33440 0.35781 Eigenvalues --- 0.45207 0.50264 0.50448 0.50679 0.50875 Eigenvalues --- 0.55713 0.56454 0.56513 0.56642 0.56702 Eigenvalues --- 0.56998 0.57280 0.59654 0.73826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.06654548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23364 -0.71333 1.61102 -2.00000 0.28332 RFO-DIIS coefs: 0.58536 Iteration 1 RMS(Cart)= 0.02121588 RMS(Int)= 0.00019395 Iteration 2 RMS(Cart)= 0.00024894 RMS(Int)= 0.00012484 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91279 -0.00037 -0.00211 0.00146 -0.00053 2.91227 R2 2.85234 0.00015 -0.00176 0.00199 0.00015 2.85250 R3 2.06135 0.00012 -0.00171 0.00167 -0.00005 2.06130 R4 2.06533 0.00021 -0.00230 0.00214 -0.00016 2.06517 R5 2.75939 0.00031 -0.00087 0.00185 0.00112 2.76051 R6 2.85015 -0.00004 -0.00032 0.00007 -0.00025 2.84989 R7 2.06521 0.00035 -0.00300 0.00288 -0.00012 2.06509 R8 2.63192 -0.00061 -0.00102 0.00027 -0.00079 2.63112 R9 2.41793 0.00060 -0.00030 0.00085 0.00038 2.41831 R10 2.77633 -0.00078 -0.00451 0.00298 -0.00153 2.77480 R11 2.65079 0.00049 -0.00059 0.00101 0.00042 2.65121 R12 2.64226 0.00052 -0.00041 0.00096 0.00055 2.64281 R13 2.61741 0.00010 0.00010 0.00003 0.00012 2.61754 R14 2.04444 0.00010 -0.00152 0.00145 -0.00007 2.04437 R15 2.63581 0.00013 -0.00025 0.00025 0.00000 2.63581 R16 2.04740 0.00010 -0.00191 0.00183 -0.00008 2.04732 R17 2.62379 0.00029 0.00003 0.00017 0.00021 2.62400 R18 2.04714 0.00008 -0.00160 0.00152 -0.00008 2.04706 R19 2.62965 -0.00005 -0.00029 0.00019 -0.00010 2.62955 R20 2.04716 0.00011 -0.00185 0.00180 -0.00005 2.04711 R21 2.04641 0.00010 -0.00122 0.00113 -0.00010 2.04632 R22 2.63458 0.00083 -0.00004 0.00104 0.00100 2.63558 R23 2.63660 -0.00039 -0.00073 -0.00013 -0.00087 2.63573 R24 2.62785 -0.00018 -0.00033 -0.00025 -0.00058 2.62726 R25 2.04649 0.00003 -0.00152 0.00161 0.00009 2.04658 R26 2.62874 0.00058 0.00015 0.00070 0.00085 2.62959 R27 2.04757 0.00010 -0.00173 0.00165 -0.00008 2.04750 R28 2.62896 -0.00028 -0.00026 -0.00028 -0.00054 2.62842 R29 2.04723 0.00010 -0.00159 0.00153 -0.00007 2.04716 R30 2.62723 0.00063 -0.00016 0.00095 0.00079 2.62802 R31 2.04749 0.00008 -0.00169 0.00161 -0.00009 2.04740 R32 2.05008 0.00013 -0.00107 0.00108 0.00001 2.05009 A1 1.76548 0.00010 -0.00508 0.00497 0.00048 1.76596 A2 1.96023 -0.00012 0.00486 -0.00474 -0.00014 1.96009 A3 1.96044 0.00010 -0.00037 0.00098 0.00079 1.96123 A4 1.95896 -0.00003 0.00058 -0.00115 -0.00077 1.95819 A5 1.94000 -0.00007 0.00025 -0.00016 0.00015 1.94016 A6 1.87914 0.00001 -0.00070 0.00022 -0.00046 1.87868 A7 1.81704 0.00013 0.00293 -0.00325 0.00012 1.81716 A8 2.01341 0.00015 -0.00077 0.00165 0.00091 2.01432 A9 1.92741 -0.00001 0.00523 -0.00352 0.00159 1.92899 A10 1.92560 -0.00011 -0.00293 0.00172 -0.00149 1.92411 A11 1.86091 -0.00004 -0.00659 0.00551 -0.00121 1.85970 A12 1.91188 -0.00012 0.00130 -0.00169 -0.00013 1.91175 A13 1.92270 -0.00013 -0.00119 -0.00027 -0.00067 1.92204 A14 1.93163 0.00029 -0.00403 0.00481 0.00108 1.93271 A15 1.97582 -0.00039 0.00551 -0.00654 -0.00086 1.97496 A16 2.18574 -0.00000 -0.00346 0.00319 -0.00036 2.18538 A17 2.12120 0.00040 -0.00202 0.00333 0.00122 2.12243 A18 2.11041 0.00024 0.00012 0.00052 0.00064 2.11105 A19 2.10033 -0.00006 -0.00007 0.00013 0.00006 2.10039 A20 2.07244 -0.00018 -0.00004 -0.00065 -0.00069 2.07175 A21 2.10148 0.00004 0.00013 0.00020 0.00033 2.10181 A22 2.07800 -0.00003 0.00026 -0.00036 -0.00010 2.07790 A23 2.10371 -0.00001 -0.00039 0.00016 -0.00023 2.10348 A24 2.10198 0.00005 -0.00001 0.00012 0.00012 2.10210 A25 2.08825 -0.00007 -0.00038 0.00010 -0.00028 2.08797 A26 2.09296 0.00003 0.00038 -0.00022 0.00016 2.09312 A27 2.08783 -0.00000 -0.00027 0.00004 -0.00023 2.08760 A28 2.09710 0.00003 0.00020 0.00004 0.00023 2.09733 A29 2.09826 -0.00002 0.00007 -0.00007 -0.00000 2.09826 A30 2.09655 0.00006 0.00011 -0.00000 0.00012 2.09667 A31 2.09753 -0.00002 0.00026 -0.00027 -0.00001 2.09752 A32 2.08910 -0.00004 -0.00037 0.00027 -0.00011 2.08899 A33 2.10608 0.00004 0.00007 0.00029 0.00036 2.10644 A34 2.09609 -0.00005 -0.00022 0.00002 -0.00020 2.09590 A35 2.08101 0.00001 0.00015 -0.00031 -0.00016 2.08085 A36 2.11230 0.00017 -0.00055 -0.00024 -0.00079 2.11151 A37 2.09198 -0.00010 0.00006 0.00078 0.00083 2.09282 A38 2.07834 -0.00007 0.00043 -0.00044 -0.00001 2.07832 A39 2.10018 -0.00001 -0.00008 0.00020 0.00013 2.10030 A40 2.08534 0.00001 -0.00028 0.00028 0.00001 2.08535 A41 2.09744 -0.00001 0.00033 -0.00049 -0.00016 2.09728 A42 2.09962 0.00000 -0.00025 0.00006 -0.00019 2.09942 A43 2.08835 0.00006 0.00018 0.00022 0.00040 2.08875 A44 2.09520 -0.00006 0.00007 -0.00027 -0.00021 2.09500 A45 2.08857 -0.00004 0.00004 -0.00002 0.00002 2.08859 A46 2.09806 -0.00003 0.00013 -0.00032 -0.00019 2.09787 A47 2.09650 0.00006 -0.00017 0.00035 0.00018 2.09668 A48 2.09423 0.00006 0.00019 -0.00009 0.00010 2.09433 A49 2.09632 0.00003 0.00005 0.00014 0.00018 2.09651 A50 2.09258 -0.00009 -0.00024 -0.00004 -0.00028 2.09229 A51 2.10531 0.00004 -0.00035 0.00030 -0.00004 2.10527 A52 2.08771 0.00004 0.00020 -0.00014 0.00006 2.08777 A53 2.09015 -0.00008 0.00015 -0.00016 -0.00002 2.09013 D1 0.13453 0.00006 -0.00283 0.00187 -0.00087 0.13366 D2 2.24696 0.00010 -0.00488 0.00269 -0.00211 2.24485 D3 -1.85696 0.00004 0.00104 -0.00125 -0.00024 -1.85720 D4 2.22652 0.00003 -0.00288 0.00124 -0.00156 2.22496 D5 -1.94423 0.00008 -0.00492 0.00205 -0.00281 -1.94703 D6 0.23504 0.00001 0.00100 -0.00188 -0.00093 0.23411 D7 -1.93533 0.00003 -0.00048 -0.00124 -0.00168 -1.93701 D8 0.17710 0.00008 -0.00253 -0.00042 -0.00292 0.17418 D9 2.35637 0.00002 0.00339 -0.00436 -0.00105 2.35532 D10 -0.09661 -0.00010 0.00303 -0.00201 0.00089 -0.09572 D11 3.07580 -0.00010 0.00188 -0.00110 0.00068 3.07648 D12 -2.18951 -0.00001 0.00005 0.00118 0.00113 -2.18838 D13 0.98290 -0.00001 -0.00109 0.00210 0.00092 0.98382 D14 1.98794 0.00005 0.00041 0.00182 0.00214 1.99008 D15 -1.12283 0.00005 -0.00073 0.00273 0.00193 -1.12090 D16 -0.14037 0.00001 0.00130 -0.00088 0.00075 -0.13962 D17 -2.31048 -0.00019 0.00206 -0.00181 0.00041 -2.31007 D18 1.89796 0.00004 0.00575 -0.00396 0.00208 1.90004 D19 -1.37724 -0.00004 0.02821 0.00638 0.03431 -1.34293 D20 1.72784 0.00003 0.02608 0.00954 0.03537 1.76321 D21 0.67524 0.00015 0.02923 0.00454 0.03399 0.70923 D22 -2.50287 0.00023 0.02710 0.00770 0.03505 -2.46782 D23 2.71865 -0.00004 0.02030 0.01125 0.03157 2.75022 D24 -0.45946 0.00004 0.01818 0.01442 0.03263 -0.42683 D25 0.08544 -0.00009 -0.00074 0.00002 -0.00019 0.08525 D26 0.01282 0.00011 -0.00164 0.00124 -0.00053 0.01229 D27 3.12487 0.00010 -0.00061 0.00038 -0.00036 3.12452 D28 -3.10771 -0.00005 0.00104 -0.00104 -0.00006 -3.10777 D29 0.03450 -0.00006 0.00039 -0.00086 -0.00053 0.03397 D30 0.06712 -0.00004 -0.00040 0.00010 -0.00025 0.06687 D31 -3.07386 -0.00005 -0.00105 0.00028 -0.00072 -3.07457 D32 -3.13896 -0.00001 -0.00094 0.00026 -0.00067 -3.13963 D33 0.00348 -0.00001 -0.00033 -0.00011 -0.00044 0.00304 D34 0.00203 0.00000 -0.00030 0.00009 -0.00021 0.00181 D35 -3.13872 0.00000 0.00032 -0.00029 0.00002 -3.13870 D36 3.13802 0.00000 0.00110 -0.00024 0.00086 3.13887 D37 -0.00182 0.00003 0.00069 0.00013 0.00082 -0.00100 D38 -0.00297 -0.00001 0.00046 -0.00007 0.00040 -0.00257 D39 3.14038 0.00002 0.00006 0.00030 0.00036 3.14074 D40 -0.00009 -0.00000 0.00005 -0.00011 -0.00007 -0.00017 D41 -3.14055 -0.00000 0.00040 -0.00033 0.00007 -3.14048 D42 3.14064 -0.00000 -0.00056 0.00026 -0.00031 3.14034 D43 0.00019 -0.00000 -0.00021 0.00005 -0.00017 0.00002 D44 -0.00094 0.00000 0.00006 0.00012 0.00017 -0.00077 D45 -3.14129 0.00000 -0.00001 0.00016 0.00016 -3.14113 D46 3.13951 0.00001 -0.00029 0.00033 0.00003 3.13955 D47 -0.00084 0.00001 -0.00036 0.00038 0.00002 -0.00082 D48 0.00000 -0.00001 0.00010 -0.00009 0.00001 0.00001 D49 -3.14133 -0.00000 0.00004 -0.00011 -0.00005 -3.14138 D50 3.14035 -0.00001 0.00017 -0.00014 0.00003 3.14038 D51 -0.00098 -0.00000 0.00011 -0.00015 -0.00004 -0.00102 D52 0.00198 0.00001 -0.00038 0.00007 -0.00030 0.00168 D53 -3.14135 -0.00001 0.00002 -0.00029 -0.00027 3.14157 D54 -3.13987 0.00000 -0.00033 0.00008 -0.00024 -3.14011 D55 -0.00002 -0.00002 0.00007 -0.00028 -0.00020 -0.00022 D56 3.09363 0.00011 -0.00322 0.00414 0.00096 3.09459 D57 -0.07074 0.00012 -0.00339 0.00344 0.00009 -0.07066 D58 -0.01173 0.00003 -0.00108 0.00097 -0.00011 -0.01183 D59 3.10708 0.00004 -0.00125 0.00027 -0.00098 3.10610 D60 -3.08798 -0.00013 0.00299 -0.00392 -0.00088 -3.08886 D61 0.06059 -0.00014 0.00256 -0.00401 -0.00141 0.05918 D62 0.01781 -0.00005 0.00095 -0.00081 0.00014 0.01794 D63 -3.11680 -0.00006 0.00052 -0.00090 -0.00039 -3.11720 D64 -0.00128 -0.00001 0.00062 -0.00063 -0.00001 -0.00130 D65 3.13341 0.00001 0.00014 -0.00015 -0.00001 3.13340 D66 -3.11994 -0.00001 0.00078 0.00006 0.00087 -3.11907 D67 0.01476 0.00000 0.00030 0.00055 0.00087 0.01563 D68 0.00841 -0.00001 -0.00002 0.00011 0.00009 0.00851 D69 3.13877 0.00002 -0.00044 0.00073 0.00029 3.13906 D70 -3.12626 -0.00003 0.00046 -0.00038 0.00009 -3.12617 D71 0.00411 0.00001 0.00005 0.00023 0.00028 0.00439 D72 -0.00238 0.00000 -0.00012 0.00005 -0.00006 -0.00245 D73 3.12800 0.00002 -0.00032 0.00016 -0.00015 3.12786 D74 -3.13276 -0.00003 0.00030 -0.00055 -0.00025 -3.13301 D75 -0.00237 -0.00001 0.00010 -0.00045 -0.00034 -0.00271 D76 -0.01083 0.00002 -0.00036 0.00029 -0.00006 -0.01089 D77 3.12377 0.00004 0.00007 0.00039 0.00047 3.12424 D78 -3.14124 0.00000 -0.00016 0.00018 0.00003 -3.14122 D79 -0.00664 0.00002 0.00027 0.00028 0.00056 -0.00609 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.106904 0.001800 NO RMS Displacement 0.021217 0.001200 NO Predicted change in Energy=-1.157190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277232 -0.221396 -0.031754 2 6 0 -0.349851 -0.207342 1.507576 3 8 0 1.014730 -0.511036 1.931385 4 7 0 1.789782 -0.868093 0.831209 5 6 0 1.124790 -0.734681 -0.253989 6 6 0 1.721991 -1.026516 -1.563291 7 6 0 3.023689 -1.539992 -1.664384 8 6 0 3.577151 -1.809157 -2.905290 9 6 0 2.847718 -1.573496 -4.070576 10 6 0 1.558075 -1.066474 -3.981996 11 6 0 0.998019 -0.795542 -2.737328 12 1 0 -0.008833 -0.400394 -2.685344 13 1 0 0.983228 -0.880158 -4.881071 14 1 0 3.284742 -1.786001 -5.038718 15 1 0 4.583094 -2.206455 -2.968367 16 1 0 3.587868 -1.723376 -0.759712 17 6 0 -0.810379 1.090682 2.121913 18 6 0 0.049178 2.184912 2.216639 19 6 0 -0.405611 3.392422 2.734314 20 6 0 -1.723694 3.520895 3.161492 21 6 0 -2.583832 2.431051 3.077832 22 6 0 -2.125894 1.221561 2.566517 23 1 0 -2.795552 0.369429 2.518036 24 1 0 -3.607989 2.519183 3.420136 25 1 0 -2.075899 4.461764 3.566804 26 1 0 0.273427 4.233325 2.810075 27 1 0 1.080886 2.080873 1.904141 28 1 0 -0.977511 -1.025649 1.869001 29 1 0 -1.030160 -0.873904 -0.475788 30 1 0 -0.405869 0.774345 -0.463321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541106 0.000000 3 O 2.367905 1.460797 0.000000 4 N 2.331409 2.339251 1.392330 0.000000 5 C 1.509476 2.357067 2.199543 1.279714 0.000000 6 C 2.643996 3.793916 3.602596 2.400692 1.468362 7 C 3.911554 4.818512 4.245494 2.863906 2.498711 8 C 5.063049 6.120501 5.625348 4.247554 3.768019 9 C 5.282572 6.573173 6.364919 5.064022 4.270647 10 C 4.436994 5.874835 5.964210 4.822860 3.767739 11 C 3.045660 4.492432 4.677404 3.656037 2.487318 12 H 2.673129 4.211192 4.730128 3.977424 2.703393 13 H 5.053573 6.560837 6.822521 5.768953 4.631532 14 H 6.340768 7.652215 7.440486 6.126459 5.353905 15 H 6.015557 6.954456 6.294063 4.902099 4.636144 16 H 4.210091 4.790051 3.915713 2.548657 2.701856 17 C 2.577610 1.508098 2.435739 3.501936 3.566755 18 C 3.309400 2.526830 2.877811 3.777560 3.973030 19 C 4.552724 3.803458 4.230728 5.156894 5.320250 20 C 5.127750 4.303793 5.026789 6.085882 6.155429 21 C 4.693123 3.797037 4.787470 5.921163 5.905655 22 C 3.500098 2.513453 3.642637 4.765550 4.727482 23 H 3.632140 2.708348 3.954445 5.040053 4.926689 24 H 5.524514 4.659108 5.724346 6.878380 6.818066 25 H 6.173881 5.387041 6.079089 7.129821 7.200410 26 H 5.312603 4.669529 4.881658 5.678002 5.898677 27 H 3.300396 2.727673 2.592897 3.217160 3.547788 28 H 2.179468 1.092800 2.058578 2.959687 3.001903 29 H 1.090795 2.200195 3.179266 3.108110 2.170803 30 H 1.092839 2.202562 3.066745 3.032209 2.159605 6 7 8 9 10 6 C 0.000000 7 C 1.402959 0.000000 8 C 2.419733 1.385141 0.000000 9 C 2.802308 2.412850 1.394812 0.000000 10 C 2.424582 2.782726 2.405731 1.388559 0.000000 11 C 1.398517 2.410135 2.776247 2.409180 1.391497 12 H 2.155640 3.396650 3.859051 3.384512 2.140133 13 H 3.402184 3.865997 3.390455 2.148009 1.083282 14 H 3.885564 3.393346 2.153498 1.083258 2.148432 15 H 3.398883 2.139226 1.083395 2.151054 3.387881 16 H 2.147755 1.081832 2.147319 3.395896 3.864543 17 C 4.947338 5.996380 7.275456 7.669839 6.893518 18 C 5.234448 6.146948 7.391437 7.841335 7.160402 19 C 6.520975 7.445627 8.644302 9.030561 8.297387 20 C 7.407785 8.452178 9.659931 9.957582 9.101834 21 C 7.213522 8.348778 9.577830 9.830456 8.901081 22 C 6.075803 7.214215 8.464670 8.752152 7.854282 23 H 6.246126 7.416340 8.646968 8.889953 7.954012 24 H 8.112657 9.290231 10.505797 10.702193 9.712708 25 H 8.418020 9.454745 10.638112 10.908526 10.037508 26 H 6.992181 7.804865 8.949390 9.364267 8.710362 27 H 4.699997 5.442382 6.670405 7.223113 6.691794 28 H 4.366685 5.362738 6.644749 7.085978 6.376914 29 H 2.963155 4.276695 5.291927 5.333841 4.362286 30 H 2.996802 4.308199 5.338740 5.395412 4.430210 11 12 13 14 15 11 C 0.000000 12 H 1.082865 0.000000 13 H 2.145463 2.456741 0.000000 14 H 3.392124 4.278541 2.478381 0.000000 15 H 3.859639 4.942444 4.286786 2.479688 0.000000 16 H 3.388091 4.288893 4.947804 4.290187 2.470221 17 C 5.517279 5.096616 7.492864 8.736129 8.116132 18 C 5.858771 5.542256 7.787464 8.881285 8.168524 19 C 7.031934 6.626883 8.841827 10.042649 9.420996 20 C 7.799708 7.245878 9.559264 10.976841 10.495394 21 C 7.553585 6.918229 9.329103 10.867478 10.460774 22 C 6.477524 5.890223 8.339690 9.806121 9.348622 23 H 6.585378 5.952612 8.401633 9.935814 9.548833 24 H 8.373594 7.665164 10.076945 11.730156 11.412206 25 H 8.765291 8.185518 10.452798 11.909074 11.468033 26 H 7.522514 7.193792 9.263112 10.339432 9.666146 27 H 5.461124 5.329873 7.403806 8.246999 7.374820 28 H 5.017364 4.698014 7.030586 8.152394 7.464232 29 H 3.038785 2.479809 4.843582 6.345915 6.284684 30 H 3.099444 2.544608 4.917670 6.411726 6.328520 16 17 18 19 20 16 H 0.000000 17 C 5.963830 0.000000 18 C 6.054396 1.394687 0.000000 19 C 7.370718 2.415964 1.390289 0.000000 20 C 8.431543 2.796571 2.412608 1.391521 0.000000 21 C 8.371134 2.419815 2.781183 2.405594 1.390897 22 C 7.237647 1.394769 2.404453 2.774918 2.408879 23 H 7.474726 2.148960 3.388112 3.859674 3.390376 24 H 9.340813 3.398914 3.864584 3.389413 2.149626 25 H 9.436787 3.879877 3.394548 2.150905 1.083310 26 H 7.694880 3.394762 2.144400 1.083489 2.149312 27 H 5.277631 2.145877 1.083005 2.149191 3.394152 28 H 5.314099 2.137931 3.388605 4.538192 4.785226 29 H 4.704083 3.264345 4.215505 5.375533 5.746743 30 H 4.719788 2.635741 3.062508 4.132699 4.734921 21 22 23 24 25 21 C 0.000000 22 C 1.390690 0.000000 23 H 2.146737 1.084860 0.000000 24 H 1.083438 2.146880 2.468862 0.000000 25 H 2.149624 3.391459 4.285443 2.478393 0.000000 26 H 3.388777 3.858339 4.943036 4.286706 2.478741 27 H 3.863978 3.385350 4.281667 4.947313 4.289333 28 H 3.998789 2.618255 2.381756 4.678810 5.848136 29 H 5.095570 3.853210 3.691269 5.773774 6.775358 30 H 4.475261 3.512607 3.842269 5.327220 5.712090 26 27 28 29 30 26 H 0.000000 27 H 2.470982 0.000000 28 H 5.487009 3.726756 0.000000 29 H 6.211281 4.341806 2.350284 0.000000 30 H 4.810521 3.085828 3.001079 1.762560 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 6 0 0.042741 0.494373 0.802965 2 6 0 1.206463 -0.494250 1.011248 3 8 0 0.698078 -1.758784 0.485486 4 7 0 -0.655218 -1.641098 0.179999 5 6 0 -1.054430 -0.436811 0.347299 6 6 0 -2.441355 -0.040643 0.072386 7 6 0 -3.400931 -0.990273 -0.309334 8 6 0 -4.705690 -0.604054 -0.568286 9 6 0 -5.082812 0.733833 -0.452800 10 6 0 -4.141363 1.681846 -0.074591 11 6 0 -2.829773 1.297927 0.187329 12 1 0 -2.107602 2.049398 0.481193 13 1 0 -4.424252 2.723418 0.018148 14 1 0 -6.104535 1.030908 -0.655962 15 1 0 -5.436515 -1.348271 -0.861169 16 1 0 -3.107312 -2.027767 -0.397387 17 6 0 2.498716 -0.126233 0.326407 18 6 0 2.664877 -0.319438 -1.044802 19 6 0 3.840813 0.075961 -1.672287 20 6 0 4.862742 0.669826 -0.937904 21 6 0 4.707014 0.857584 0.431436 22 6 0 3.533216 0.455147 1.059338 23 1 0 3.422374 0.588699 2.130224 24 1 0 5.503056 1.307576 1.012522 25 1 0 5.779364 0.975230 -1.427895 26 1 0 3.961559 -0.086207 -2.736745 27 1 0 1.879254 -0.800367 -1.614365 28 1 0 1.389596 -0.651360 2.077076 29 1 0 -0.220170 1.023432 1.719920 30 1 0 0.265713 1.244490 0.040138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4428042 0.2019750 0.1955877 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 1066.2051759282 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= 1.59D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.56D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.018234 -0.000496 0.000117 Ang= -2.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.550814029 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 6 -0.000046724 -0.000010624 0.000692705 2 6 0.000090696 0.000471428 -0.000527693 3 8 0.000672083 -0.000312526 -0.000366897 4 7 -0.000101311 0.000255507 0.000902848 5 6 0.000174181 -0.000275804 -0.000925065 6 6 -0.000277157 0.000100940 0.000790685 7 6 0.000270827 -0.000089853 -0.000183018 8 6 -0.000085558 0.000028171 0.000019269 9 6 0.000108678 -0.000045678 0.000008687 10 6 -0.000092719 0.000100873 0.000180159 11 6 -0.000118500 -0.000111441 -0.000390495 12 1 -0.000117338 0.000071388 0.000027773 13 1 -0.000074378 0.000022658 -0.000098971 14 1 0.000027971 -0.000030065 -0.000100131 15 1 0.000129189 -0.000035388 0.000023054 16 1 0.000058135 -0.000012599 0.000126426 17 6 -0.000861312 -0.000611748 -0.000204377 18 6 0.000189591 0.000612596 0.000221609 19 6 0.000476699 -0.000346451 -0.000177268 20 6 -0.000561956 -0.000272508 0.000131459 21 6 0.000130640 0.000611707 0.000270171 22 6 0.000554248 -0.000368354 -0.000162033 23 1 -0.000130798 -0.000015250 -0.000113999 24 1 -0.000112108 -0.000026377 0.000023935 25 1 -0.000011260 0.000127009 0.000005093 26 1 0.000040927 0.000119946 0.000011383 27 1 0.000057772 0.000081425 -0.000112974 28 1 -0.000258902 -0.000215289 0.000035728 29 1 -0.000183446 -0.000051533 0.000007091 30 1 0.000051832 0.000227840 -0.000115152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925065 RMS 0.000304570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636668 RMS 0.000142156 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.39D-05 DEPred=-1.16D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 2.3448D+00 2.5020D-01 Trust test= 1.20D+00 RLast= 8.34D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00264 0.01577 0.01651 0.01916 Eigenvalues --- 0.02653 0.02780 0.02790 0.02808 0.02818 Eigenvalues --- 0.02818 0.02841 0.02843 0.02849 0.02850 Eigenvalues --- 0.02855 0.02855 0.02855 0.02857 0.02860 Eigenvalues --- 0.02862 0.02869 0.02876 0.04348 0.04833 Eigenvalues --- 0.05056 0.05889 0.07912 0.08497 0.09037 Eigenvalues --- 0.14900 0.15809 0.15983 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16051 0.21130 0.21974 0.21996 0.21999 Eigenvalues --- 0.22071 0.22448 0.23552 0.24278 0.24994 Eigenvalues --- 0.25419 0.26279 0.29066 0.30414 0.31165 Eigenvalues --- 0.31888 0.32007 0.32024 0.32470 0.33203 Eigenvalues --- 0.33231 0.33251 0.33262 0.33270 0.33280 Eigenvalues --- 0.33309 0.33340 0.33376 0.33570 0.36355 Eigenvalues --- 0.44821 0.50264 0.50481 0.50694 0.50881 Eigenvalues --- 0.55714 0.56341 0.56497 0.56645 0.56708 Eigenvalues --- 0.56892 0.57001 0.59404 0.73419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.77621502D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.75275 -1.03179 0.91357 -0.23837 RFO-DIIS coefs: 0.07771 0.03163 Iteration 1 RMS(Cart)= 0.04089169 RMS(Int)= 0.00023667 Iteration 2 RMS(Cart)= 0.00060605 RMS(Int)= 0.00008302 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91227 -0.00046 -0.00461 -0.00041 -0.00488 2.90738 R2 2.85250 0.00025 0.00137 0.00089 0.00224 2.85474 R3 2.06130 0.00015 -0.00014 0.00023 0.00009 2.06140 R4 2.06517 0.00025 0.00091 0.00009 0.00100 2.06616 R5 2.76051 0.00044 0.00071 0.00112 0.00189 2.76239 R6 2.84989 -0.00005 0.00002 -0.00043 -0.00041 2.84948 R7 2.06509 0.00032 0.00179 -0.00010 0.00169 2.06678 R8 2.63112 -0.00060 -0.00173 -0.00072 -0.00253 2.62860 R9 2.41831 0.00042 0.00179 -0.00028 0.00139 2.41970 R10 2.77480 -0.00043 -0.00501 0.00123 -0.00378 2.77102 R11 2.65121 0.00033 0.00186 -0.00067 0.00118 2.65239 R12 2.64281 0.00035 0.00224 -0.00070 0.00154 2.64435 R13 2.61754 0.00002 0.00048 -0.00041 0.00007 2.61761 R14 2.04437 0.00014 0.00020 0.00018 0.00038 2.04474 R15 2.63581 0.00010 0.00028 -0.00024 0.00004 2.63585 R16 2.04732 0.00013 0.00013 0.00017 0.00030 2.04762 R17 2.62400 0.00022 0.00109 -0.00040 0.00069 2.62469 R18 2.04706 0.00011 0.00007 0.00013 0.00020 2.04726 R19 2.62955 -0.00005 -0.00032 -0.00017 -0.00048 2.62907 R20 2.04711 0.00013 0.00016 0.00013 0.00030 2.04740 R21 2.04632 0.00014 0.00018 0.00009 0.00027 2.04659 R22 2.63558 0.00064 0.00276 -0.00048 0.00227 2.63785 R23 2.63573 -0.00025 -0.00129 0.00002 -0.00126 2.63447 R24 2.62726 -0.00020 -0.00046 -0.00058 -0.00105 2.62622 R25 2.04658 0.00008 -0.00027 0.00045 0.00017 2.04675 R26 2.62959 0.00043 0.00196 -0.00035 0.00161 2.63120 R27 2.04750 0.00012 0.00013 0.00014 0.00026 2.04776 R28 2.62842 -0.00026 -0.00088 -0.00037 -0.00125 2.62716 R29 2.04716 0.00012 0.00012 0.00010 0.00022 2.04738 R30 2.62802 0.00049 0.00206 -0.00031 0.00176 2.62978 R31 2.04740 0.00011 0.00007 0.00018 0.00025 2.04765 R32 2.05009 0.00010 0.00038 -0.00017 0.00021 2.05030 A1 1.76596 0.00007 -0.00174 0.00006 -0.00120 1.76476 A2 1.96009 -0.00013 0.00004 -0.00102 -0.00120 1.95889 A3 1.96123 0.00006 0.00231 -0.00074 0.00154 1.96277 A4 1.95819 0.00003 0.00130 0.00115 0.00235 1.96054 A5 1.94016 -0.00005 -0.00224 0.00048 -0.00194 1.93822 A6 1.87868 0.00002 0.00025 0.00008 0.00039 1.87907 A7 1.81716 -0.00002 0.00009 -0.00163 -0.00112 1.81604 A8 2.01432 0.00023 0.00466 0.00140 0.00594 2.02027 A9 1.92899 -0.00010 0.00038 -0.00233 -0.00200 1.92699 A10 1.92411 -0.00002 0.00011 0.00017 0.00014 1.92426 A11 1.85970 0.00005 -0.00364 0.00230 -0.00145 1.85825 A12 1.91175 -0.00014 -0.00225 0.00016 -0.00199 1.90977 A13 1.92204 0.00012 -0.00397 0.00173 -0.00177 1.92027 A14 1.93271 -0.00001 0.00110 -0.00162 -0.00031 1.93240 A15 1.97496 -0.00015 -0.00298 0.00071 -0.00205 1.97292 A16 2.18538 0.00005 -0.00006 0.00084 0.00070 2.18608 A17 2.12243 0.00010 0.00289 -0.00159 0.00121 2.12364 A18 2.11105 0.00010 0.00186 -0.00085 0.00101 2.11206 A19 2.10039 -0.00004 0.00011 -0.00003 0.00008 2.10047 A20 2.07175 -0.00006 -0.00198 0.00088 -0.00109 2.07066 A21 2.10181 -0.00000 0.00091 -0.00041 0.00051 2.10232 A22 2.07790 -0.00002 -0.00036 -0.00002 -0.00038 2.07752 A23 2.10348 0.00002 -0.00056 0.00043 -0.00013 2.10335 A24 2.10210 0.00002 0.00031 -0.00015 0.00016 2.10226 A25 2.08797 -0.00004 -0.00104 0.00040 -0.00065 2.08732 A26 2.09312 0.00002 0.00073 -0.00024 0.00048 2.09360 A27 2.08760 0.00002 -0.00057 0.00030 -0.00027 2.08733 A28 2.09733 0.00000 0.00068 -0.00028 0.00040 2.09773 A29 2.09826 -0.00002 -0.00012 -0.00002 -0.00013 2.09812 A30 2.09667 0.00004 0.00041 -0.00008 0.00033 2.09700 A31 2.09752 -0.00001 0.00009 -0.00015 -0.00006 2.09746 A32 2.08899 -0.00003 -0.00050 0.00023 -0.00027 2.08872 A33 2.10644 -0.00002 0.00090 -0.00054 0.00036 2.10680 A34 2.09590 -0.00001 -0.00064 0.00024 -0.00041 2.09549 A35 2.08085 0.00003 -0.00026 0.00031 0.00004 2.08089 A36 2.11151 0.00008 0.00151 -0.00063 0.00087 2.11238 A37 2.09282 0.00002 -0.00095 0.00098 0.00003 2.09284 A38 2.07832 -0.00010 -0.00031 -0.00028 -0.00059 2.07773 A39 2.10030 0.00001 -0.00001 0.00019 0.00019 2.10049 A40 2.08535 0.00005 -0.00017 0.00045 0.00029 2.08565 A41 2.09728 -0.00007 0.00019 -0.00063 -0.00043 2.09685 A42 2.09942 0.00002 0.00018 -0.00005 0.00013 2.09956 A43 2.08875 0.00003 0.00053 -0.00005 0.00049 2.08923 A44 2.09500 -0.00005 -0.00071 0.00009 -0.00061 2.09438 A45 2.08859 -0.00001 -0.00044 0.00022 -0.00021 2.08837 A46 2.09787 -0.00004 -0.00023 -0.00026 -0.00049 2.09738 A47 2.09668 0.00004 0.00068 0.00003 0.00072 2.09740 A48 2.09433 0.00002 0.00045 -0.00034 0.00011 2.09444 A49 2.09651 0.00003 0.00060 0.00012 0.00071 2.09722 A50 2.09229 -0.00005 -0.00103 0.00023 -0.00081 2.09149 A51 2.10527 0.00006 0.00014 0.00026 0.00040 2.10567 A52 2.08777 0.00001 0.00105 -0.00023 0.00082 2.08859 A53 2.09013 -0.00007 -0.00119 -0.00003 -0.00122 2.08891 D1 0.13366 0.00001 0.02840 0.00425 0.03262 0.16628 D2 2.24485 0.00010 0.03134 0.00412 0.03546 2.28031 D3 -1.85720 0.00001 0.03234 0.00347 0.03577 -1.82143 D4 2.22496 0.00002 0.02895 0.00517 0.03413 2.25910 D5 -1.94703 0.00011 0.03189 0.00504 0.03697 -1.91006 D6 0.23411 0.00002 0.03290 0.00440 0.03728 0.27138 D7 -1.93701 0.00000 0.03098 0.00398 0.03490 -1.90211 D8 0.17418 0.00009 0.03392 0.00385 0.03773 0.21191 D9 2.35532 -0.00000 0.03493 0.00321 0.03804 2.39336 D10 -0.09572 -0.00010 -0.02117 -0.00375 -0.02505 -0.12077 D11 3.07648 -0.00009 -0.01772 -0.00255 -0.02036 3.05613 D12 -2.18838 0.00000 -0.02077 -0.00313 -0.02403 -2.21241 D13 0.98382 0.00001 -0.01732 -0.00193 -0.01934 0.96448 D14 1.99008 -0.00001 -0.02041 -0.00437 -0.02479 1.96529 D15 -1.12090 -0.00001 -0.01696 -0.00316 -0.02010 -1.14100 D16 -0.13962 0.00004 -0.02850 -0.00413 -0.03267 -0.17229 D17 -2.31007 -0.00021 -0.03429 -0.00489 -0.03921 -2.34928 D18 1.90004 -0.00006 -0.02961 -0.00652 -0.03607 1.86397 D19 -1.34293 -0.00008 -0.02301 0.00727 -0.01587 -1.35879 D20 1.76321 0.00001 -0.01304 0.00942 -0.00376 1.75945 D21 0.70923 0.00003 -0.01959 0.00621 -0.01324 0.69599 D22 -2.46782 0.00011 -0.00962 0.00836 -0.00113 -2.46895 D23 2.75022 -0.00001 -0.02531 0.00921 -0.01610 2.73412 D24 -0.42683 0.00008 -0.01533 0.01135 -0.00399 -0.43082 D25 0.08525 -0.00012 0.01597 0.00194 0.01800 0.10325 D26 0.01229 0.00013 0.00436 0.00132 0.00563 0.01791 D27 3.12452 0.00012 0.00104 0.00022 0.00112 3.12563 D28 -3.10777 -0.00006 -0.00643 -0.00167 -0.00811 -3.11588 D29 0.03397 -0.00006 -0.00691 -0.00148 -0.00840 0.02557 D30 0.06687 -0.00004 -0.00258 -0.00041 -0.00299 0.06388 D31 -3.07457 -0.00005 -0.00306 -0.00023 -0.00328 -3.07785 D32 -3.13963 0.00000 -0.00083 0.00028 -0.00055 -3.14018 D33 0.00304 -0.00000 -0.00057 0.00005 -0.00052 0.00251 D34 0.00181 0.00001 -0.00036 0.00009 -0.00026 0.00155 D35 -3.13870 0.00000 -0.00010 -0.00014 -0.00024 -3.13894 D36 3.13887 -0.00001 0.00074 -0.00033 0.00040 3.13927 D37 -0.00100 0.00001 0.00199 -0.00062 0.00137 0.00037 D38 -0.00257 -0.00001 0.00027 -0.00015 0.00012 -0.00245 D39 3.14074 0.00001 0.00152 -0.00044 0.00108 -3.14136 D40 -0.00017 -0.00000 -0.00001 -0.00000 -0.00002 -0.00018 D41 -3.14048 -0.00001 -0.00009 -0.00011 -0.00019 -3.14067 D42 3.14034 0.00001 -0.00028 0.00023 -0.00005 3.14029 D43 0.00002 -0.00000 -0.00035 0.00013 -0.00022 -0.00020 D44 -0.00077 0.00000 0.00048 -0.00003 0.00045 -0.00031 D45 -3.14113 0.00000 0.00037 0.00003 0.00040 -3.14073 D46 3.13955 0.00001 0.00055 0.00007 0.00062 3.14017 D47 -0.00082 0.00001 0.00044 0.00013 0.00057 -0.00025 D48 0.00001 -0.00001 -0.00057 -0.00003 -0.00060 -0.00058 D49 -3.14138 -0.00000 -0.00033 0.00010 -0.00022 3.14158 D50 3.14038 -0.00001 -0.00046 -0.00009 -0.00054 3.13984 D51 -0.00102 -0.00000 -0.00021 0.00004 -0.00017 -0.00118 D52 0.00168 0.00002 0.00019 0.00012 0.00031 0.00199 D53 3.14157 -0.00000 -0.00105 0.00041 -0.00064 3.14092 D54 -3.14011 0.00001 -0.00005 -0.00001 -0.00006 -3.14017 D55 -0.00022 -0.00001 -0.00129 0.00028 -0.00102 -0.00124 D56 3.09459 0.00012 0.01095 0.00224 0.01311 3.10770 D57 -0.07066 0.00014 0.01300 0.00273 0.01567 -0.05499 D58 -0.01183 0.00003 0.00099 0.00009 0.00109 -0.01074 D59 3.10610 0.00005 0.00305 0.00058 0.00365 3.10976 D60 -3.08886 -0.00014 -0.01164 -0.00215 -0.01386 -3.10273 D61 0.05918 -0.00014 -0.01305 -0.00228 -0.01540 0.04379 D62 0.01794 -0.00005 -0.00192 -0.00006 -0.00196 0.01598 D63 -3.11720 -0.00006 -0.00333 -0.00019 -0.00349 -3.12069 D64 -0.00130 -0.00000 0.00042 0.00008 0.00048 -0.00081 D65 3.13340 0.00001 0.00140 -0.00008 0.00132 3.13472 D66 -3.11907 -0.00002 -0.00166 -0.00043 -0.00210 -3.12117 D67 0.01563 -0.00001 -0.00068 -0.00059 -0.00127 0.01436 D68 0.00851 -0.00002 -0.00095 -0.00027 -0.00120 0.00730 D69 3.13906 0.00002 0.00138 -0.00033 0.00105 3.14012 D70 -3.12617 -0.00003 -0.00194 -0.00011 -0.00205 -3.12821 D71 0.00439 0.00001 0.00038 -0.00017 0.00021 0.00460 D72 -0.00245 0.00000 0.00003 0.00030 0.00034 -0.00211 D73 3.12786 0.00003 0.00163 0.00033 0.00195 3.12980 D74 -3.13301 -0.00003 -0.00228 0.00036 -0.00192 -3.13492 D75 -0.00271 -0.00001 -0.00069 0.00039 -0.00030 -0.00301 D76 -0.01089 0.00003 0.00140 -0.00014 0.00125 -0.00964 D77 3.12424 0.00004 0.00282 -0.00000 0.00279 3.12703 D78 -3.14122 0.00000 -0.00019 -0.00017 -0.00036 -3.14158 D79 -0.00609 0.00001 0.00122 -0.00004 0.00117 -0.00491 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.146572 0.001800 NO RMS Displacement 0.040781 0.001200 NO Predicted change in Energy=-4.696644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251686 -0.173030 -0.050595 2 6 0 -0.329674 -0.170268 1.485945 3 8 0 1.038387 -0.460705 1.911268 4 7 0 1.807035 -0.841031 0.816100 5 6 0 1.141648 -0.713750 -0.270458 6 6 0 1.730549 -1.030183 -1.575554 7 6 0 3.026990 -1.558791 -1.674900 8 6 0 3.572608 -1.851948 -2.913883 9 6 0 2.841052 -1.626057 -4.079798 10 6 0 1.556934 -1.103840 -3.993530 11 6 0 1.004544 -0.808919 -2.751177 12 1 0 0.002266 -0.401657 -2.701337 13 1 0 0.980330 -0.924642 -4.893115 14 1 0 3.271606 -1.857615 -5.046586 15 1 0 4.574408 -2.260393 -2.974341 16 1 0 3.593133 -1.734745 -0.769739 17 6 0 -0.810619 1.112853 2.115230 18 6 0 0.037697 2.214080 2.242372 19 6 0 -0.431846 3.402879 2.787946 20 6 0 -1.753894 3.507105 3.212246 21 6 0 -2.602096 2.411788 3.095702 22 6 0 -2.129227 1.219916 2.554926 23 1 0 -2.791835 0.364154 2.478883 24 1 0 -3.629426 2.480390 3.433362 25 1 0 -2.117448 4.434422 3.638540 26 1 0 0.237495 4.249220 2.887637 27 1 0 1.071509 2.129719 1.930582 28 1 0 -0.946939 -1.001661 1.837986 29 1 0 -1.017619 -0.805341 -0.501672 30 1 0 -0.355820 0.828828 -0.475901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538521 0.000000 3 O 2.365576 1.461794 0.000000 4 N 2.331463 2.337551 1.390993 0.000000 5 C 1.510661 2.354807 2.198778 1.280449 0.000000 6 C 2.643760 3.789031 3.600184 2.400342 1.466360 7 C 3.912597 4.815198 4.245107 2.865056 2.498212 8 C 5.063833 6.116726 5.624937 4.248762 3.767327 9 C 5.283067 6.568891 6.364003 5.065104 4.269819 10 C 4.436693 5.869880 5.962311 4.823293 3.766416 11 C 3.045589 4.487897 4.675552 3.656568 2.486326 12 H 2.672675 4.206787 4.727913 3.977764 2.702733 13 H 5.052998 6.555730 6.820428 5.769365 4.630276 14 H 6.341241 7.647896 7.439782 6.127764 5.353181 15 H 6.016358 6.950741 6.293767 4.903099 4.635400 16 H 4.211740 4.787913 3.916338 2.550246 2.702127 17 C 2.580058 1.507882 2.436495 3.515326 3.583202 18 C 3.322610 2.528292 2.874975 3.807692 4.013130 19 C 4.569124 3.804343 4.225805 5.187633 5.364360 20 C 5.142583 4.304834 5.023235 6.109667 6.191043 21 C 4.701584 3.797661 4.786147 5.934463 5.925845 22 C 3.500599 2.512712 3.643152 4.771287 4.735027 23 H 3.624801 2.708094 3.958937 5.036559 4.918643 24 H 5.530617 4.659054 5.723223 6.887453 6.832566 25 H 6.190266 5.388225 6.074950 7.155288 7.239175 26 H 5.331867 4.671006 4.876281 5.715364 5.951650 27 H 3.313391 2.729644 2.590708 3.257058 3.596501 28 H 2.176407 1.093693 2.059010 2.941841 2.981715 29 H 1.090845 2.197091 3.188764 3.117126 2.173542 30 H 1.093366 2.201753 3.050456 3.022523 2.159668 6 7 8 9 10 6 C 0.000000 7 C 1.403586 0.000000 8 C 2.420662 1.385179 0.000000 9 C 2.803484 2.413014 1.394832 0.000000 10 C 2.425319 2.782820 2.405876 1.388925 0.000000 11 C 1.399331 2.410594 2.776568 2.409505 1.391242 12 H 2.156246 3.397277 3.859516 3.384970 2.140051 13 H 3.402966 3.866248 3.390746 2.148431 1.083438 14 H 3.886844 3.393730 2.153846 1.083362 2.148768 15 H 3.399640 2.138994 1.083553 2.151497 3.388438 16 H 2.148247 1.082032 2.147443 3.396164 3.864838 17 C 4.967095 6.019137 7.300322 7.695110 6.916356 18 C 5.288436 6.206081 7.457556 7.910455 7.225174 19 C 6.585448 7.516562 8.726953 9.119648 8.381776 20 C 7.459984 8.509075 9.727309 10.031790 9.173091 21 C 7.241519 8.379185 9.613611 9.870150 8.939484 22 C 6.084544 7.224902 8.476741 8.764862 7.865742 23 H 6.231741 7.403401 8.631290 8.871678 7.934666 24 H 8.132816 9.312206 10.532140 10.732082 9.741856 25 H 8.476778 9.519269 10.715850 10.994948 10.120371 26 H 7.072580 7.894999 9.055654 9.478531 8.817405 27 H 4.765744 5.516205 6.751150 7.304918 6.766583 28 H 4.338435 5.333186 6.612833 7.054001 6.347157 29 H 2.959089 4.278202 5.290022 5.325966 4.348620 30 H 3.003015 4.310653 5.344424 5.406897 4.446071 11 12 13 14 15 11 C 0.000000 12 H 1.083010 0.000000 13 H 2.145199 2.456423 0.000000 14 H 3.392379 4.278854 2.478697 0.000000 15 H 3.860117 4.943068 4.287578 2.480670 0.000000 16 H 3.388811 4.289816 4.948255 4.290675 2.469712 17 C 5.538045 5.114082 7.515037 8.762411 8.141317 18 C 5.916827 5.593173 7.852089 8.953534 8.235093 19 C 7.105233 6.692919 8.928627 10.137467 9.504693 20 C 7.861264 7.302943 9.633963 11.056409 10.563395 21 C 7.587278 6.950095 9.369457 10.909859 10.496518 22 C 6.487790 5.899242 8.351155 9.819530 9.360772 23 H 6.568267 5.935330 8.380727 9.916363 9.533491 24 H 8.398914 7.689597 10.108131 11.762315 11.438382 25 H 8.835607 8.250750 10.540633 12.002626 11.546934 26 H 7.613762 7.274794 9.373407 10.461891 9.774797 27 H 5.528015 5.385705 7.476649 8.331875 7.456652 28 H 4.990576 4.676157 7.002001 8.119490 7.431566 29 H 3.024802 2.457977 4.826055 6.337269 6.285065 30 H 3.116038 2.568051 4.936774 6.423890 6.331875 16 17 18 19 20 16 H 0.000000 17 C 5.985390 0.000000 18 C 6.107959 1.395889 0.000000 19 C 7.433220 2.416658 1.389735 0.000000 20 C 8.480796 2.797438 2.412959 1.392374 0.000000 21 C 8.397394 2.420319 2.781325 2.405610 1.390234 22 C 7.247677 1.394102 2.404498 2.775019 2.409187 23 H 7.465034 2.148956 3.388867 3.859912 3.390175 24 H 9.359422 3.399014 3.864863 3.389995 2.149571 25 H 9.492222 3.880863 3.394680 2.151475 1.083427 26 H 7.774609 3.395874 2.144314 1.083628 2.149823 27 H 5.346439 2.147212 1.083096 2.148507 3.394518 28 H 5.286766 2.136965 3.387334 4.535165 4.782128 29 H 4.711124 3.251230 4.214306 5.373437 5.738683 30 H 4.717253 2.646029 3.076164 4.157428 4.767621 21 22 23 24 25 21 C 0.000000 22 C 1.391619 0.000000 23 H 2.146921 1.084970 0.000000 24 H 1.083572 2.147334 2.468004 0.000000 25 H 2.149560 3.392257 4.285637 2.479197 0.000000 26 H 3.388617 3.858595 4.943447 4.287150 2.478692 27 H 3.864251 3.385595 4.282906 4.947737 4.289314 28 H 3.996627 2.616717 2.383242 4.676071 5.844920 29 H 5.079525 3.831465 3.660501 5.753438 6.768020 30 H 4.506424 3.533246 3.857569 5.359709 5.747370 26 27 28 29 30 26 H 0.000000 27 H 2.470590 0.000000 28 H 5.484196 3.726695 0.000000 29 H 6.213801 4.346826 2.348944 0.000000 30 H 4.833683 3.085571 3.009017 1.763278 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 6 0 0.037605 0.556771 0.715096 2 6 0 1.196026 -0.413600 1.004034 3 8 0 0.695171 -1.709539 0.549579 4 7 0 -0.661538 -1.619530 0.256151 5 6 0 -1.065161 -0.407737 0.346681 6 6 0 -2.455921 -0.036464 0.067123 7 6 0 -3.417571 -1.012292 -0.237905 8 6 0 -4.727810 -0.648443 -0.501740 9 6 0 -5.109563 0.692700 -0.467691 10 6 0 -4.166541 1.666891 -0.166406 11 6 0 -2.849681 1.305915 0.100297 12 1 0 -2.126534 2.077834 0.332910 13 1 0 -4.452774 2.711432 -0.137383 14 1 0 -6.135652 0.972478 -0.673944 15 1 0 -5.459019 -1.413352 -0.734836 16 1 0 -3.120591 -2.052472 -0.262862 17 6 0 2.504101 -0.092653 0.326066 18 6 0 2.706965 -0.388440 -1.022957 19 6 0 3.903372 -0.050061 -1.643822 20 6 0 4.911211 0.588425 -0.925978 21 6 0 4.718833 0.878998 0.419871 22 6 0 3.522818 0.534191 1.042170 23 1 0 3.383405 0.751156 2.096044 24 1 0 5.501860 1.365825 0.989078 25 1 0 5.843656 0.850075 -1.411671 26 1 0 4.052192 -0.290364 -2.689938 27 1 0 1.932056 -0.901978 -1.578737 28 1 0 1.357714 -0.504317 2.081898 29 1 0 -0.217275 1.165606 1.583599 30 1 0 0.258267 1.235887 -0.112889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4763902 0.2000683 0.1935908 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 1065.1868446605 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= 1.58D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.59D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 0.030633 0.001223 -0.000119 Ang= 3.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.550839184 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 6 0.000080381 -0.000232185 -0.000109270 2 6 0.000049884 0.000031068 0.000217190 3 8 0.000002542 0.000207786 0.000174244 4 7 -0.000161489 -0.000021353 -0.000106156 5 6 -0.000199092 0.000146792 0.000348214 6 6 0.000287649 -0.000174127 -0.000688102 7 6 -0.000064957 0.000035593 0.000037672 8 6 -0.000049948 0.000024538 0.000068804 9 6 -0.000092402 0.000044503 0.000035416 10 6 0.000095216 -0.000015087 -0.000025132 11 6 0.000046846 -0.000037615 0.000158049 12 1 -0.000037800 0.000002157 0.000012489 13 1 -0.000000422 0.000003267 -0.000028086 14 1 0.000018024 -0.000010300 -0.000018849 15 1 0.000024167 -0.000009059 -0.000028730 16 1 -0.000004410 0.000002950 0.000017111 17 6 0.000216962 -0.000190715 0.000363332 18 6 -0.000063515 0.000003721 -0.000253838 19 6 -0.000130910 0.000000267 -0.000061101 20 6 0.000065777 -0.000038807 -0.000032164 21 6 -0.000007554 -0.000015414 -0.000174908 22 6 -0.000063480 0.000113862 0.000077217 23 1 0.000025109 -0.000054805 0.000053975 24 1 -0.000010852 -0.000000210 0.000011604 25 1 0.000005288 0.000013544 0.000060278 26 1 0.000020775 0.000006421 0.000015206 27 1 -0.000010907 -0.000066990 0.000064111 28 1 -0.000072916 0.000024362 -0.000159867 29 1 -0.000084486 0.000109255 0.000031665 30 1 0.000116521 0.000096582 -0.000060372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688102 RMS 0.000130680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527989 RMS 0.000068193 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.52D-05 DEPred=-4.70D-06 R= 5.36D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.3448D+00 4.3306D-01 Trust test= 5.36D+00 RLast= 1.44D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00130 0.01622 0.01640 0.02092 Eigenvalues --- 0.02665 0.02777 0.02790 0.02807 0.02817 Eigenvalues --- 0.02819 0.02841 0.02842 0.02847 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02860 0.02862 Eigenvalues --- 0.02869 0.02876 0.02963 0.04329 0.04709 Eigenvalues --- 0.05171 0.05849 0.07904 0.08705 0.09187 Eigenvalues --- 0.14867 0.15836 0.15979 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16036 Eigenvalues --- 0.16047 0.21473 0.21975 0.21997 0.22002 Eigenvalues --- 0.22054 0.22554 0.23527 0.24303 0.24992 Eigenvalues --- 0.25508 0.26928 0.29299 0.30398 0.31322 Eigenvalues --- 0.31800 0.32022 0.32113 0.32429 0.33168 Eigenvalues --- 0.33231 0.33244 0.33258 0.33264 0.33279 Eigenvalues --- 0.33302 0.33333 0.33378 0.33467 0.35373 Eigenvalues --- 0.49793 0.50275 0.50539 0.50709 0.51417 Eigenvalues --- 0.55613 0.55737 0.56491 0.56560 0.56680 Eigenvalues --- 0.56726 0.57002 0.60148 0.73639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.86731306D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39444 2.99730 -2.00000 -1.33582 0.99250 RFO-DIIS coefs: -0.00316 0.00348 -0.04873 Iteration 1 RMS(Cart)= 0.01699344 RMS(Int)= 0.00006635 Iteration 2 RMS(Cart)= 0.00011748 RMS(Int)= 0.00005244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90738 0.00022 -0.00222 0.00025 -0.00189 2.90549 R2 2.85474 -0.00008 0.00044 0.00054 0.00099 2.85572 R3 2.06140 -0.00002 0.00013 -0.00002 0.00011 2.06150 R4 2.06616 0.00010 0.00074 -0.00027 0.00047 2.06663 R5 2.76239 -0.00007 0.00053 0.00037 0.00091 2.76330 R6 2.84948 -0.00016 0.00021 -0.00054 -0.00033 2.84915 R7 2.06678 -0.00003 0.00132 -0.00057 0.00075 2.06753 R8 2.62860 0.00009 -0.00073 -0.00052 -0.00130 2.62729 R9 2.41970 -0.00003 0.00124 -0.00051 0.00067 2.42037 R10 2.77102 0.00053 -0.00336 0.00199 -0.00137 2.76965 R11 2.65239 -0.00012 0.00159 -0.00109 0.00050 2.65289 R12 2.64435 -0.00013 0.00182 -0.00119 0.00064 2.64499 R13 2.61761 -0.00005 0.00051 -0.00051 0.00000 2.61761 R14 2.04474 0.00001 0.00024 -0.00005 0.00019 2.04494 R15 2.63585 0.00000 0.00033 -0.00032 0.00001 2.63587 R16 2.04762 0.00003 0.00024 -0.00006 0.00018 2.04780 R17 2.62469 -0.00008 0.00090 -0.00063 0.00026 2.62495 R18 2.04726 0.00003 0.00018 -0.00005 0.00013 2.04739 R19 2.62907 0.00004 -0.00007 -0.00014 -0.00020 2.62886 R20 2.04740 0.00002 0.00027 -0.00009 0.00018 2.04758 R21 2.04659 0.00004 0.00025 -0.00011 0.00014 2.04673 R22 2.63785 -0.00015 0.00213 -0.00108 0.00105 2.63889 R23 2.63447 0.00004 -0.00092 0.00027 -0.00065 2.63382 R24 2.62622 0.00000 -0.00009 -0.00046 -0.00055 2.62567 R25 2.04675 -0.00002 -0.00013 0.00028 0.00014 2.04690 R26 2.63120 -0.00005 0.00155 -0.00078 0.00076 2.63197 R27 2.04776 0.00002 0.00023 -0.00007 0.00016 2.04792 R28 2.62716 -0.00000 -0.00041 -0.00022 -0.00063 2.62653 R29 2.04738 0.00003 0.00024 -0.00010 0.00014 2.04752 R30 2.62978 -0.00008 0.00160 -0.00079 0.00081 2.63059 R31 2.04765 0.00001 0.00016 -0.00001 0.00015 2.04780 R32 2.05030 0.00002 0.00046 -0.00032 0.00014 2.05044 A1 1.76476 0.00003 -0.00030 -0.00045 -0.00048 1.76428 A2 1.95889 -0.00004 0.00000 -0.00066 -0.00081 1.95809 A3 1.96277 0.00002 0.00190 -0.00089 0.00096 1.96373 A4 1.96054 0.00006 -0.00053 0.00159 0.00101 1.96155 A5 1.93822 -0.00007 -0.00109 0.00048 -0.00074 1.93747 A6 1.87907 0.00000 0.00006 -0.00005 0.00005 1.87912 A7 1.81604 0.00002 0.00057 -0.00156 -0.00072 1.81532 A8 2.02027 -0.00004 0.00174 0.00098 0.00266 2.02292 A9 1.92699 -0.00005 0.00146 -0.00219 -0.00074 1.92625 A10 1.92426 -0.00003 0.00005 -0.00009 -0.00012 1.92413 A11 1.85825 0.00008 -0.00250 0.00218 -0.00039 1.85785 A12 1.90977 0.00003 -0.00167 0.00074 -0.00088 1.90888 A13 1.92027 -0.00013 -0.00303 0.00181 -0.00098 1.91929 A14 1.93240 0.00018 0.00206 -0.00199 0.00019 1.93259 A15 1.97292 -0.00011 -0.00263 0.00122 -0.00126 1.97166 A16 2.18608 0.00012 -0.00036 0.00086 0.00045 2.18653 A17 2.12364 -0.00002 0.00294 -0.00214 0.00074 2.12438 A18 2.11206 -0.00009 0.00162 -0.00118 0.00045 2.11251 A19 2.10047 0.00000 0.00010 -0.00012 -0.00002 2.10045 A20 2.07066 0.00009 -0.00173 0.00130 -0.00043 2.07023 A21 2.10232 -0.00004 0.00079 -0.00062 0.00018 2.10249 A22 2.07752 0.00001 -0.00020 0.00000 -0.00019 2.07733 A23 2.10335 0.00003 -0.00060 0.00061 0.00002 2.10337 A24 2.10226 -0.00000 0.00027 -0.00019 0.00009 2.10235 A25 2.08732 0.00003 -0.00085 0.00061 -0.00024 2.08708 A26 2.09360 -0.00003 0.00057 -0.00042 0.00015 2.09375 A27 2.08733 0.00001 -0.00049 0.00039 -0.00010 2.08723 A28 2.09773 -0.00002 0.00056 -0.00040 0.00016 2.09789 A29 2.09812 0.00000 -0.00006 0.00001 -0.00006 2.09807 A30 2.09700 -0.00003 0.00029 -0.00016 0.00013 2.09713 A31 2.09746 0.00000 0.00014 -0.00021 -0.00006 2.09740 A32 2.08872 0.00003 -0.00044 0.00037 -0.00007 2.08865 A33 2.10680 -0.00003 0.00085 -0.00072 0.00014 2.10694 A34 2.09549 0.00000 -0.00047 0.00027 -0.00020 2.09529 A35 2.08089 0.00002 -0.00039 0.00045 0.00006 2.08095 A36 2.11238 -0.00008 0.00063 -0.00037 0.00024 2.11262 A37 2.09284 0.00005 -0.00046 0.00058 0.00010 2.09295 A38 2.07773 0.00003 -0.00005 -0.00021 -0.00026 2.07747 A39 2.10049 -0.00002 -0.00006 0.00014 0.00010 2.10059 A40 2.08565 -0.00004 -0.00018 0.00025 0.00008 2.08573 A41 2.09685 0.00006 0.00021 -0.00038 -0.00016 2.09669 A42 2.09956 0.00001 0.00006 -0.00002 0.00004 2.09959 A43 2.08923 -0.00001 0.00045 -0.00019 0.00026 2.08949 A44 2.09438 -0.00000 -0.00050 0.00021 -0.00029 2.09409 A45 2.08837 0.00000 -0.00032 0.00024 -0.00008 2.08829 A46 2.09738 -0.00000 -0.00006 -0.00020 -0.00026 2.09712 A47 2.09740 0.00000 0.00038 -0.00004 0.00035 2.09775 A48 2.09444 -0.00002 0.00042 -0.00038 0.00004 2.09448 A49 2.09722 0.00001 0.00026 0.00008 0.00034 2.09756 A50 2.09149 0.00001 -0.00068 0.00030 -0.00038 2.09111 A51 2.10567 -0.00001 -0.00005 0.00022 0.00018 2.10585 A52 2.08859 -0.00002 0.00060 -0.00029 0.00031 2.08890 A53 2.08891 0.00003 -0.00054 0.00006 -0.00048 2.08843 D1 0.16628 0.00004 0.00987 0.00427 0.01413 0.18041 D2 2.28031 -0.00000 0.01139 0.00361 0.01502 2.29533 D3 -1.82143 -0.00004 0.01176 0.00353 0.01528 -1.80615 D4 2.25910 0.00011 0.00911 0.00557 0.01467 2.27377 D5 -1.91006 0.00007 0.01062 0.00491 0.01555 -1.89450 D6 0.27138 0.00003 0.01100 0.00483 0.01582 0.28720 D7 -1.90211 0.00010 0.01054 0.00437 0.01485 -1.88726 D8 0.21191 0.00006 0.01206 0.00371 0.01574 0.22765 D9 2.39336 0.00002 0.01243 0.00362 0.01600 2.40936 D10 -0.12077 -0.00001 -0.00710 -0.00340 -0.01059 -0.13136 D11 3.05613 0.00001 -0.00676 -0.00159 -0.00842 3.04770 D12 -2.21241 -0.00001 -0.00665 -0.00309 -0.00983 -2.22224 D13 0.96448 0.00001 -0.00631 -0.00128 -0.00766 0.95682 D14 1.96529 0.00000 -0.00561 -0.00447 -0.01007 1.95522 D15 -1.14100 0.00001 -0.00527 -0.00266 -0.00791 -1.14891 D16 -0.17229 -0.00003 -0.00971 -0.00458 -0.01436 -0.18665 D17 -2.34928 0.00002 -0.01228 -0.00474 -0.01704 -2.36633 D18 1.86397 -0.00004 -0.00890 -0.00683 -0.01569 1.84828 D19 -1.35879 0.00010 -0.00442 0.00700 0.00252 -1.35627 D20 1.75945 -0.00001 -0.00015 0.00728 0.00707 1.76652 D21 0.69599 0.00008 -0.00233 0.00556 0.00328 0.69927 D22 -2.46895 -0.00003 0.00194 0.00584 0.00783 -2.46112 D23 2.73412 0.00017 -0.00638 0.00858 0.00221 2.73633 D24 -0.43082 0.00006 -0.00211 0.00886 0.00676 -0.42406 D25 0.10325 0.00004 0.00559 0.00265 0.00819 0.11143 D26 0.01791 -0.00001 0.00137 0.00070 0.00200 0.01992 D27 3.12563 -0.00002 0.00104 -0.00097 -0.00008 3.12555 D28 -3.11588 -0.00003 -0.00177 -0.00179 -0.00356 -3.11944 D29 0.02557 -0.00001 -0.00226 -0.00143 -0.00369 0.02188 D30 0.06388 -0.00001 -0.00128 0.00011 -0.00117 0.06271 D31 -3.07785 0.00000 -0.00176 0.00046 -0.00131 -3.07916 D32 -3.14018 0.00002 -0.00064 0.00042 -0.00022 -3.14040 D33 0.00251 0.00002 -0.00042 0.00019 -0.00023 0.00229 D34 0.00155 0.00001 -0.00017 0.00008 -0.00009 0.00146 D35 -3.13894 -0.00000 0.00005 -0.00015 -0.00010 -3.13904 D36 3.13927 -0.00003 0.00061 -0.00043 0.00017 3.13945 D37 0.00037 -0.00002 0.00160 -0.00103 0.00057 0.00094 D38 -0.00245 -0.00001 0.00013 -0.00009 0.00004 -0.00241 D39 -3.14136 -0.00000 0.00112 -0.00068 0.00044 -3.14092 D40 -0.00018 0.00000 -0.00005 0.00002 -0.00002 -0.00021 D41 -3.14067 -0.00000 -0.00005 -0.00005 -0.00010 -3.14077 D42 3.14029 0.00001 -0.00027 0.00026 -0.00002 3.14028 D43 -0.00020 0.00000 -0.00027 0.00018 -0.00009 -0.00029 D44 -0.00031 -0.00000 0.00030 -0.00012 0.00019 -0.00013 D45 -3.14073 -0.00000 0.00021 -0.00003 0.00018 -3.14055 D46 3.14017 0.00000 0.00030 -0.00004 0.00026 3.14043 D47 -0.00025 0.00000 0.00021 0.00005 0.00026 0.00001 D48 -0.00058 -0.00000 -0.00034 0.00010 -0.00023 -0.00082 D49 3.14158 -0.00000 -0.00025 0.00016 -0.00009 3.14149 D50 3.13984 -0.00000 -0.00025 0.00002 -0.00023 3.13961 D51 -0.00118 -0.00000 -0.00015 0.00007 -0.00008 -0.00127 D52 0.00199 0.00001 0.00012 -0.00001 0.00012 0.00211 D53 3.14092 0.00000 -0.00087 0.00059 -0.00028 3.14065 D54 -3.14017 0.00001 0.00003 -0.00006 -0.00002 -3.14019 D55 -0.00124 -0.00000 -0.00096 0.00053 -0.00042 -0.00166 D56 3.10770 -0.00010 0.00481 0.00044 0.00517 3.11287 D57 -0.05499 -0.00012 0.00502 0.00097 0.00593 -0.04906 D58 -0.01074 0.00001 0.00049 0.00016 0.00065 -0.01009 D59 3.10976 -0.00001 0.00069 0.00069 0.00142 3.11117 D60 -3.10273 0.00012 -0.00517 -0.00007 -0.00532 -3.10805 D61 0.04379 0.00011 -0.00576 -0.00025 -0.00608 0.03770 D62 0.01598 0.00001 -0.00108 0.00020 -0.00086 0.01512 D63 -3.12069 0.00000 -0.00167 0.00002 -0.00162 -3.12231 D64 -0.00081 -0.00001 0.00016 -0.00010 0.00005 -0.00076 D65 3.13472 -0.00003 0.00077 -0.00044 0.00033 3.13505 D66 -3.12117 0.00001 -0.00006 -0.00064 -0.00072 -3.12189 D67 0.01436 -0.00001 0.00055 -0.00098 -0.00044 0.01392 D68 0.00730 -0.00001 -0.00026 -0.00031 -0.00056 0.00674 D69 3.14012 -0.00003 0.00110 -0.00074 0.00037 3.14048 D70 -3.12821 0.00001 -0.00087 0.00003 -0.00084 -3.12906 D71 0.00460 -0.00001 0.00049 -0.00040 0.00008 0.00469 D72 -0.00211 0.00003 -0.00033 0.00067 0.00035 -0.00176 D73 3.12980 -0.00000 0.00054 0.00027 0.00081 3.13061 D74 -3.13492 0.00005 -0.00168 0.00110 -0.00057 -3.13550 D75 -0.00301 0.00001 -0.00081 0.00070 -0.00011 -0.00312 D76 -0.00964 -0.00003 0.00099 -0.00062 0.00036 -0.00928 D77 3.12703 -0.00003 0.00160 -0.00044 0.00112 3.12816 D78 -3.14158 0.00001 0.00012 -0.00022 -0.00010 3.14150 D79 -0.00491 0.00001 0.00072 -0.00004 0.00066 -0.00425 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.060946 0.001800 NO RMS Displacement 0.016964 0.001200 NO Predicted change in Energy=-2.592819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241344 -0.151239 -0.059903 2 6 0 -0.323937 -0.154897 1.475394 3 8 0 1.044606 -0.442337 1.902849 4 7 0 1.810995 -0.832983 0.810608 5 6 0 1.147435 -0.705869 -0.277505 6 6 0 1.734141 -1.032007 -1.580387 7 6 0 3.027489 -1.569188 -1.677752 8 6 0 3.570928 -1.871756 -2.915432 9 6 0 2.840515 -1.647124 -4.082315 10 6 0 1.559614 -1.116345 -3.998242 11 6 0 1.009305 -0.811983 -2.757364 12 1 0 0.009657 -0.397895 -2.709332 13 1 0 0.983872 -0.937937 -4.898651 14 1 0 3.269244 -1.886199 -5.048159 15 1 0 4.570316 -2.286602 -2.973909 16 1 0 3.592843 -1.744210 -0.771796 17 6 0 -0.812019 1.121786 2.111818 18 6 0 0.030185 2.227635 2.245388 19 6 0 -0.444415 3.408386 2.803186 20 6 0 -1.765713 3.500676 3.233865 21 6 0 -2.607484 2.401572 3.110498 22 6 0 -2.129337 1.217191 2.556945 23 1 0 -2.787795 0.358700 2.474818 24 1 0 -3.634185 2.460617 3.452109 25 1 0 -2.133117 4.422225 3.669450 26 1 0 0.219820 4.258292 2.907502 27 1 0 1.063146 2.152874 1.928112 28 1 0 -0.938700 -0.991088 1.821641 29 1 0 -1.013213 -0.773089 -0.515518 30 1 0 -0.332794 0.853572 -0.481779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537522 0.000000 3 O 2.364489 1.462276 0.000000 4 N 2.331237 2.336595 1.390305 0.000000 5 C 1.511183 2.353967 2.198629 1.280805 0.000000 6 C 2.643892 3.787189 3.599459 2.400495 1.465636 7 C 3.913220 4.814001 4.245271 2.865971 2.498123 8 C 5.064350 6.115303 5.625066 4.249681 3.767130 9 C 5.283495 6.567238 6.363881 5.065909 4.269550 10 C 4.436822 5.867950 5.961745 4.823746 3.765935 11 C 3.045817 4.486149 4.674983 3.656989 2.485968 12 H 2.672698 4.205028 4.727083 3.977952 2.702437 13 H 5.053071 6.553775 6.819803 5.769817 4.629859 14 H 6.341689 7.646247 7.439776 6.128696 5.352980 15 H 6.016916 6.949401 6.294022 4.904022 4.635238 16 H 4.212522 4.787164 3.916901 2.551337 2.702313 17 C 2.581208 1.507706 2.436638 3.520578 3.590077 18 C 3.323724 2.528785 2.876653 3.820636 4.027243 19 C 4.572685 3.804541 4.225619 5.200620 5.380682 20 C 5.148698 4.305130 5.021637 6.119281 6.205736 21 C 4.708174 3.797853 4.783722 5.939259 5.935837 22 C 3.504998 2.512339 3.640850 4.772748 4.740200 23 H 3.628948 2.707993 3.956780 5.033743 4.918803 24 H 5.537814 4.658976 5.720003 6.890233 6.841092 25 H 6.197052 5.388605 6.073118 7.165627 7.255193 26 H 5.334991 4.671493 4.877039 5.731482 5.970564 27 H 3.311018 2.730341 2.595400 3.274665 3.611685 28 H 2.175284 1.094092 2.059424 2.933941 2.973167 29 H 1.090900 2.195676 3.192572 3.120633 2.174756 30 H 1.093612 2.201730 3.043529 3.018371 2.159783 6 7 8 9 10 6 C 0.000000 7 C 1.403850 0.000000 8 C 2.421014 1.385180 0.000000 9 C 2.803939 2.413080 1.394840 0.000000 10 C 2.425613 2.782876 2.405931 1.389064 0.000000 11 C 1.399668 2.410806 2.776691 2.409623 1.391134 12 H 2.156492 3.397557 3.859714 3.385175 2.140053 13 H 3.403327 3.866399 3.390875 2.148598 1.083534 14 H 3.887368 3.393905 2.154007 1.083431 2.148915 15 H 3.399971 2.138930 1.083648 2.151676 3.388670 16 H 2.148447 1.082134 2.147539 3.396315 3.864995 17 C 4.975353 6.028599 7.310592 7.705527 6.925800 18 C 5.307098 6.228220 7.481706 7.934200 7.245984 19 C 6.609002 7.543816 8.758165 9.151997 8.411227 20 C 7.481390 8.532425 9.754824 10.061990 9.202067 21 C 7.255588 8.393282 9.630469 9.889852 8.959611 22 C 6.091212 7.231143 8.484192 8.774024 7.875546 23 H 6.231104 7.401224 8.629199 8.871143 7.935756 24 H 8.145143 9.323771 10.546501 10.750014 9.761042 25 H 8.500889 9.545756 10.747604 11.030134 10.154089 26 H 7.100815 7.928876 9.094722 9.518377 8.852744 27 H 4.785736 5.542079 6.778387 7.329683 6.786453 28 H 4.326609 5.320772 6.599408 7.040564 6.334690 29 H 2.957860 4.279233 5.289707 5.323269 4.343573 30 H 3.005756 4.311800 5.346880 5.411767 4.452785 11 12 13 14 15 11 C 0.000000 12 H 1.083085 0.000000 13 H 2.145140 2.456391 0.000000 14 H 3.392493 4.279027 2.478806 0.000000 15 H 3.860335 4.943362 4.287903 2.481053 0.000000 16 H 3.389129 4.290202 4.948509 4.290939 2.469604 17 C 5.546676 5.121335 7.524252 8.773253 8.151764 18 C 5.935106 5.607414 7.871954 8.978361 8.260278 19 C 7.130535 6.714299 8.958171 10.171898 9.537045 20 C 7.886353 7.326144 9.664332 11.088784 10.591237 21 C 7.605255 6.968275 9.391306 10.930901 10.512839 22 C 6.496961 5.909101 8.361971 9.829207 9.367618 23 H 6.569946 5.939157 8.383006 9.915769 9.530375 24 H 8.416024 7.707920 10.129749 11.781625 11.451796 25 H 8.864293 8.277312 10.576356 12.040699 11.579231 26 H 7.643408 7.298841 9.408538 10.504585 9.815979 27 H 5.544994 5.396494 7.494271 8.357592 7.485920 28 H 4.979366 4.667009 6.990096 8.105688 7.417879 29 H 3.019597 2.449459 4.819479 6.334294 6.285714 30 H 3.123074 2.577874 4.944883 6.429063 6.333395 16 17 18 19 20 16 H 0.000000 17 C 5.994329 0.000000 18 C 6.129558 1.396443 0.000000 19 C 7.458498 2.416953 1.389444 0.000000 20 C 8.501074 2.797791 2.413082 1.392778 0.000000 21 C 8.408553 2.420518 2.781360 2.405615 1.389902 22 C 7.252155 1.393759 2.404496 2.775055 2.409303 23 H 7.461587 2.148897 3.389184 3.860031 3.390106 24 H 9.367597 3.399039 3.864979 3.390280 2.149544 25 H 9.515051 3.881290 3.394709 2.151743 1.083501 26 H 7.806699 3.396392 2.144277 1.083712 2.150078 27 H 5.373652 2.147822 1.083172 2.148209 3.394702 28 H 5.275225 2.136466 3.387990 4.534657 4.780613 29 H 4.714287 3.245601 4.208994 5.368618 5.734910 30 H 4.716271 2.651102 3.075264 4.162995 4.781885 21 22 23 24 25 21 C 0.000000 22 C 1.392050 0.000000 23 H 2.147074 1.085044 0.000000 24 H 1.083651 2.147555 2.467698 0.000000 25 H 2.149533 3.392628 4.285789 2.479586 0.000000 26 H 3.388549 3.858721 4.943661 4.287375 2.478659 27 H 3.864377 3.385688 4.283421 4.947948 4.289325 28 H 3.994513 2.614342 2.380697 4.673150 5.843371 29 H 5.076235 3.827137 3.656802 5.750514 6.764572 30 H 4.524928 3.548750 3.874712 5.381194 5.762738 26 27 28 29 30 26 H 0.000000 27 H 2.470463 0.000000 28 H 5.484273 3.728703 0.000000 29 H 6.209045 4.340951 2.348487 0.000000 30 H 4.835776 3.073176 3.012580 1.763557 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 6 0 0.035664 0.573268 0.682221 2 6 0 1.192092 -0.390520 0.994887 3 8 0 0.694437 -1.694185 0.557799 4 7 0 -0.663695 -1.612413 0.271904 5 6 0 -1.069523 -0.399630 0.342068 6 6 0 -2.461978 -0.035792 0.064973 7 6 0 -3.424475 -1.018159 -0.216713 8 6 0 -4.736954 -0.660811 -0.478300 9 6 0 -5.120618 0.680162 -0.465230 10 6 0 -4.176969 1.660888 -0.187374 11 6 0 -2.857934 1.306648 0.077041 12 1 0 -2.134354 2.083653 0.290976 13 1 0 -4.464640 2.705461 -0.174835 14 1 0 -6.148531 0.954940 -0.669471 15 1 0 -5.468374 -1.430944 -0.693272 16 1 0 -3.126050 -2.058294 -0.225407 17 6 0 2.506429 -0.082020 0.323676 18 6 0 2.720485 -0.397406 -1.019740 19 6 0 3.925009 -0.075882 -1.633173 20 6 0 4.930707 0.565237 -0.913892 21 6 0 4.727099 0.875667 0.425513 22 6 0 3.522187 0.547781 1.040721 23 1 0 3.373986 0.781463 2.089886 24 1 0 5.507562 1.365265 0.996012 25 1 0 5.869507 0.813976 -1.394264 26 1 0 4.082416 -0.330899 -2.674625 27 1 0 1.947138 -0.912320 -1.576570 28 1 0 1.345000 -0.463822 2.075759 29 1 0 -0.215438 1.205840 1.534784 30 1 0 0.254808 1.229460 -0.164758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4913705 0.1992716 0.1927887 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 1064.7716273800 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= 1.56D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.62D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 0.006853 0.000378 -0.000037 Ang= 0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.550837874 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 6 0.000055901 -0.000357082 -0.000456485 2 6 0.000041440 -0.000107308 0.000473525 3 8 -0.000316808 0.000396348 0.000385124 4 7 -0.000040983 -0.000168990 -0.000620152 5 6 -0.000373861 0.000356924 0.000955996 6 6 0.000487949 -0.000303434 -0.001228008 7 6 -0.000211980 0.000099426 0.000154744 8 6 -0.000002576 0.000009232 0.000076542 9 6 -0.000162010 0.000075244 0.000032384 10 6 0.000156668 -0.000058493 -0.000129179 11 6 0.000102817 0.000002732 0.000390920 12 1 0.000003790 -0.000033702 0.000003435 13 1 0.000037427 -0.000006324 0.000021164 14 1 0.000007986 0.000002753 0.000030023 15 1 -0.000037473 0.000009491 -0.000045055 16 1 -0.000033214 0.000009456 -0.000040198 17 6 0.000615603 -0.000007842 0.000541700 18 6 -0.000151001 -0.000283780 -0.000428295 19 6 -0.000356023 0.000158219 0.000003235 20 6 0.000330742 0.000082353 -0.000098050 21 6 -0.000085661 -0.000288356 -0.000333974 22 6 -0.000352917 0.000312008 0.000181834 23 1 0.000105504 -0.000052676 0.000121548 24 1 0.000046026 0.000016290 0.000000706 25 1 0.000015287 -0.000048259 0.000069513 26 1 0.000002998 -0.000054328 0.000010587 27 1 -0.000041664 -0.000106237 0.000136119 28 1 0.000038019 0.000129663 -0.000255117 29 1 -0.000022946 0.000182922 0.000039147 30 1 0.000140958 0.000033749 0.000006265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228008 RMS 0.000272013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835819 RMS 0.000127888 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= 1.31D-06 DEPred=-2.59D-07 R=-5.06D+00 Trust test=-5.06D+00 RLast= 6.15D-02 DXMaxT set to 6.97D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00130 0.01610 0.01638 0.02083 Eigenvalues --- 0.02669 0.02773 0.02789 0.02807 0.02818 Eigenvalues --- 0.02826 0.02841 0.02842 0.02847 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02860 0.02862 Eigenvalues --- 0.02869 0.02876 0.02991 0.04302 0.04612 Eigenvalues --- 0.05200 0.05823 0.07895 0.08667 0.09062 Eigenvalues --- 0.14838 0.15769 0.15974 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16034 Eigenvalues --- 0.16043 0.20759 0.21981 0.21998 0.22002 Eigenvalues --- 0.22028 0.22607 0.23531 0.24326 0.24992 Eigenvalues --- 0.25460 0.26821 0.29500 0.30392 0.31367 Eigenvalues --- 0.31804 0.32031 0.32043 0.32498 0.33226 Eigenvalues --- 0.33235 0.33249 0.33263 0.33268 0.33280 Eigenvalues --- 0.33310 0.33369 0.33391 0.33701 0.35124 Eigenvalues --- 0.48421 0.50264 0.50495 0.50716 0.50933 Eigenvalues --- 0.55695 0.55811 0.56495 0.56563 0.56676 Eigenvalues --- 0.56751 0.57003 0.60183 0.73844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.76566510D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42247 0.57753 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02746839 RMS(Int)= 0.00024132 Iteration 2 RMS(Cart)= 0.00041973 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90549 0.00041 0.00109 -0.00028 0.00082 2.90631 R2 2.85572 -0.00021 -0.00057 0.00040 -0.00017 2.85556 R3 2.06150 -0.00010 -0.00006 0.00020 0.00014 2.06164 R4 2.06663 0.00002 -0.00027 0.00047 0.00020 2.06683 R5 2.76330 -0.00025 -0.00053 0.00152 0.00100 2.76430 R6 2.84915 -0.00019 0.00019 -0.00098 -0.00079 2.84836 R7 2.06753 -0.00020 -0.00044 0.00006 -0.00038 2.06716 R8 2.62729 0.00042 0.00075 -0.00125 -0.00050 2.62679 R9 2.42037 -0.00026 -0.00039 0.00035 -0.00004 2.42033 R10 2.76965 0.00084 0.00079 0.00017 0.00096 2.77061 R11 2.65289 -0.00031 -0.00029 0.00009 -0.00020 2.65269 R12 2.64499 -0.00034 -0.00037 0.00015 -0.00022 2.64477 R13 2.61761 -0.00007 -0.00000 -0.00010 -0.00010 2.61751 R14 2.04494 -0.00005 -0.00011 0.00019 0.00008 2.04501 R15 2.63587 -0.00003 -0.00001 0.00003 0.00002 2.63588 R16 2.04780 -0.00004 -0.00010 0.00023 0.00012 2.04792 R17 2.62495 -0.00019 -0.00015 0.00003 -0.00012 2.62483 R18 2.04739 -0.00002 -0.00007 0.00018 0.00011 2.04749 R19 2.62886 0.00007 0.00012 -0.00005 0.00006 2.62893 R20 2.04758 -0.00004 -0.00010 0.00022 0.00011 2.04769 R21 2.04673 -0.00002 -0.00008 0.00022 0.00014 2.04687 R22 2.63889 -0.00047 -0.00060 0.00078 0.00018 2.63907 R23 2.63382 0.00018 0.00037 -0.00076 -0.00039 2.63344 R24 2.62567 0.00008 0.00032 -0.00080 -0.00049 2.62518 R25 2.04690 -0.00007 -0.00008 0.00028 0.00019 2.04709 R26 2.63197 -0.00025 -0.00044 0.00077 0.00033 2.63229 R27 2.04792 -0.00004 -0.00009 0.00018 0.00008 2.04800 R28 2.62653 0.00011 0.00036 -0.00071 -0.00035 2.62618 R29 2.04752 -0.00002 -0.00008 0.00021 0.00013 2.04765 R30 2.63059 -0.00032 -0.00047 0.00072 0.00025 2.63084 R31 2.04780 -0.00004 -0.00009 0.00016 0.00007 2.04787 R32 2.05044 -0.00003 -0.00008 0.00012 0.00004 2.05047 A1 1.76428 -0.00002 0.00028 0.00004 0.00034 1.76462 A2 1.95809 0.00002 0.00047 -0.00124 -0.00078 1.95731 A3 1.96373 -0.00002 -0.00055 0.00102 0.00046 1.96419 A4 1.96155 0.00008 -0.00059 0.00099 0.00039 1.96195 A5 1.93747 -0.00007 0.00043 -0.00055 -0.00012 1.93735 A6 1.87912 -0.00000 -0.00003 -0.00022 -0.00025 1.87887 A7 1.81532 0.00004 0.00041 -0.00110 -0.00067 1.81465 A8 2.02292 -0.00013 -0.00153 0.00130 -0.00024 2.02268 A9 1.92625 -0.00005 0.00043 -0.00048 -0.00005 1.92620 A10 1.92413 -0.00003 0.00007 -0.00077 -0.00070 1.92343 A11 1.85785 0.00008 0.00023 0.00139 0.00161 1.85947 A12 1.90888 0.00011 0.00051 -0.00033 0.00018 1.90907 A13 1.91929 -0.00019 0.00056 -0.00088 -0.00029 1.91900 A14 1.93259 0.00015 -0.00011 0.00082 0.00072 1.93330 A15 1.97166 0.00001 0.00073 -0.00121 -0.00047 1.97118 A16 2.18653 0.00013 -0.00026 0.00066 0.00039 2.18692 A17 2.12438 -0.00015 -0.00043 0.00049 0.00006 2.12444 A18 2.11251 -0.00019 -0.00026 -0.00008 -0.00034 2.11217 A19 2.10045 0.00004 0.00001 -0.00002 -0.00001 2.10044 A20 2.07023 0.00015 0.00025 0.00010 0.00034 2.07058 A21 2.10249 -0.00005 -0.00010 -0.00010 -0.00020 2.10229 A22 2.07733 0.00002 0.00011 -0.00014 -0.00003 2.07730 A23 2.10337 0.00003 -0.00001 0.00024 0.00023 2.10360 A24 2.10235 -0.00002 -0.00005 0.00005 -0.00000 2.10234 A25 2.08708 0.00006 0.00014 0.00004 0.00018 2.08726 A26 2.09375 -0.00004 -0.00009 -0.00008 -0.00017 2.09358 A27 2.08723 0.00001 0.00006 0.00004 0.00010 2.08733 A28 2.09789 -0.00002 -0.00009 -0.00002 -0.00011 2.09777 A29 2.09807 0.00002 0.00003 -0.00002 0.00001 2.09808 A30 2.09713 -0.00006 -0.00008 0.00000 -0.00008 2.09706 A31 2.09740 0.00001 0.00004 -0.00009 -0.00006 2.09735 A32 2.08865 0.00005 0.00004 0.00009 0.00013 2.08878 A33 2.10694 -0.00004 -0.00008 -0.00009 -0.00017 2.10677 A34 2.09529 0.00002 0.00011 -0.00010 0.00001 2.09530 A35 2.08095 0.00002 -0.00003 0.00019 0.00016 2.08111 A36 2.11262 -0.00018 -0.00014 -0.00139 -0.00153 2.11108 A37 2.09295 0.00010 -0.00006 0.00144 0.00138 2.09433 A38 2.07747 0.00008 0.00015 -0.00010 0.00005 2.07752 A39 2.10059 -0.00003 -0.00006 0.00011 0.00006 2.10064 A40 2.08573 -0.00006 -0.00005 0.00007 0.00002 2.08575 A41 2.09669 0.00009 0.00009 -0.00021 -0.00012 2.09657 A42 2.09959 0.00001 -0.00002 -0.00011 -0.00014 2.09946 A43 2.08949 -0.00003 -0.00015 0.00033 0.00018 2.08967 A44 2.09409 0.00002 0.00017 -0.00022 -0.00005 2.09404 A45 2.08829 0.00001 0.00005 0.00012 0.00017 2.08846 A46 2.09712 0.00001 0.00015 -0.00036 -0.00021 2.09691 A47 2.09775 -0.00002 -0.00020 0.00024 0.00004 2.09778 A48 2.09448 -0.00004 -0.00003 -0.00013 -0.00015 2.09433 A49 2.09756 -0.00000 -0.00020 0.00027 0.00007 2.09763 A50 2.09111 0.00004 0.00022 -0.00015 0.00007 2.09117 A51 2.10585 -0.00003 -0.00010 0.00012 0.00002 2.10587 A52 2.08890 -0.00004 -0.00018 -0.00023 -0.00041 2.08849 A53 2.08843 0.00007 0.00028 0.00011 0.00039 2.08882 D1 0.18041 0.00003 -0.00816 0.00946 0.00130 0.18171 D2 2.29533 -0.00005 -0.00867 0.00846 -0.00021 2.29512 D3 -1.80615 -0.00005 -0.00883 0.00863 -0.00019 -1.80634 D4 2.27377 0.00013 -0.00847 0.01007 0.00160 2.27537 D5 -1.89450 0.00004 -0.00898 0.00908 0.00010 -1.89441 D6 0.28720 0.00005 -0.00914 0.00925 0.00011 0.28731 D7 -1.88726 0.00013 -0.00858 0.00962 0.00104 -1.88622 D8 0.22765 0.00004 -0.00909 0.00862 -0.00047 0.22718 D9 2.40936 0.00004 -0.00924 0.00879 -0.00045 2.40890 D10 -0.13136 0.00004 0.00612 -0.00632 -0.00021 -0.13157 D11 3.04770 0.00006 0.00486 -0.00450 0.00036 3.04807 D12 -2.22224 -0.00001 0.00568 -0.00535 0.00032 -2.22191 D13 0.95682 0.00000 0.00443 -0.00353 0.00090 0.95772 D14 1.95522 -0.00002 0.00582 -0.00536 0.00046 1.95568 D15 -1.14891 -0.00000 0.00457 -0.00353 0.00104 -1.14787 D16 -0.18665 -0.00004 0.00829 -0.01026 -0.00197 -0.18863 D17 -2.36633 0.00012 0.00984 -0.01071 -0.00087 -2.36720 D18 1.84828 -0.00004 0.00906 -0.01071 -0.00165 1.84663 D19 -1.35627 0.00015 -0.00146 0.04889 0.04742 -1.30885 D20 1.76652 -0.00002 -0.00408 0.04584 0.04175 1.80828 D21 0.69927 0.00009 -0.00190 0.04776 0.04587 0.74514 D22 -2.46112 -0.00008 -0.00452 0.04472 0.04020 -2.42092 D23 2.73633 0.00023 -0.00128 0.04881 0.04753 2.78386 D24 -0.42406 0.00005 -0.00390 0.04576 0.04186 -0.38221 D25 0.11143 0.00008 -0.00473 0.00679 0.00206 0.11350 D26 0.01992 -0.00006 -0.00116 0.00003 -0.00113 0.01879 D27 3.12555 -0.00007 0.00005 -0.00172 -0.00167 3.12388 D28 -3.11944 -0.00002 0.00205 -0.00260 -0.00055 -3.11999 D29 0.02188 0.00001 0.00213 -0.00233 -0.00020 0.02168 D30 0.06271 -0.00001 0.00068 -0.00060 0.00008 0.06279 D31 -3.07916 0.00002 0.00075 -0.00033 0.00043 -3.07873 D32 -3.14040 0.00003 0.00013 0.00048 0.00061 -3.13979 D33 0.00229 0.00002 0.00013 0.00022 0.00035 0.00263 D34 0.00146 0.00001 0.00005 0.00022 0.00027 0.00173 D35 -3.13904 -0.00000 0.00006 -0.00005 0.00001 -3.13903 D36 3.13945 -0.00004 -0.00010 -0.00069 -0.00079 3.13866 D37 0.00094 -0.00003 -0.00033 -0.00018 -0.00051 0.00043 D38 -0.00241 -0.00001 -0.00003 -0.00043 -0.00045 -0.00286 D39 -3.14092 -0.00001 -0.00026 0.00008 -0.00018 -3.14110 D40 -0.00021 0.00000 0.00001 0.00000 0.00002 -0.00019 D41 -3.14077 -0.00000 0.00006 -0.00021 -0.00015 -3.14093 D42 3.14028 0.00001 0.00001 0.00027 0.00028 3.14056 D43 -0.00029 0.00001 0.00005 0.00006 0.00011 -0.00018 D44 -0.00013 -0.00001 -0.00011 -0.00002 -0.00013 -0.00026 D45 -3.14055 -0.00001 -0.00010 0.00002 -0.00009 -3.14064 D46 3.14043 -0.00000 -0.00015 0.00019 0.00004 3.14047 D47 0.00001 -0.00000 -0.00015 0.00023 0.00008 0.00009 D48 -0.00082 0.00000 0.00013 -0.00018 -0.00005 -0.00086 D49 3.14149 0.00000 0.00005 -0.00003 0.00003 3.14152 D50 3.13961 0.00000 0.00013 -0.00022 -0.00009 3.13952 D51 -0.00127 -0.00000 0.00005 -0.00007 -0.00002 -0.00128 D52 0.00211 0.00001 -0.00007 0.00041 0.00034 0.00246 D53 3.14065 0.00000 0.00016 -0.00009 0.00007 3.14072 D54 -3.14019 0.00001 0.00001 0.00026 0.00027 -3.13992 D55 -0.00166 0.00001 0.00024 -0.00025 -0.00000 -0.00166 D56 3.11287 -0.00018 -0.00298 -0.00175 -0.00473 3.10814 D57 -0.04906 -0.00021 -0.00342 -0.00335 -0.00677 -0.05582 D58 -0.01009 -0.00000 -0.00038 0.00125 0.00088 -0.00921 D59 3.11117 -0.00004 -0.00082 -0.00035 -0.00117 3.11001 D60 -3.10805 0.00021 0.00307 0.00237 0.00545 -3.10260 D61 0.03770 0.00021 0.00351 0.00183 0.00534 0.04305 D62 0.01512 0.00003 0.00050 -0.00062 -0.00013 0.01499 D63 -3.12231 0.00003 0.00094 -0.00117 -0.00023 -3.12255 D64 -0.00076 -0.00001 -0.00003 -0.00060 -0.00063 -0.00139 D65 3.13505 -0.00004 -0.00019 -0.00120 -0.00140 3.13366 D66 -3.12189 0.00003 0.00042 0.00101 0.00142 -3.12047 D67 0.01392 -0.00000 0.00025 0.00040 0.00066 0.01458 D68 0.00674 -0.00001 0.00032 -0.00070 -0.00037 0.00637 D69 3.14048 -0.00004 -0.00021 -0.00065 -0.00086 3.13962 D70 -3.12906 0.00002 0.00049 -0.00009 0.00039 -3.12866 D71 0.00469 -0.00001 -0.00005 -0.00005 -0.00010 0.00459 D72 -0.00176 0.00004 -0.00020 0.00132 0.00112 -0.00064 D73 3.13061 -0.00002 -0.00047 0.00018 -0.00029 3.13032 D74 -3.13550 0.00007 0.00033 0.00128 0.00161 -3.13389 D75 -0.00312 0.00002 0.00007 0.00014 0.00020 -0.00292 D76 -0.00928 -0.00005 -0.00021 -0.00067 -0.00087 -0.01015 D77 3.12816 -0.00005 -0.00065 -0.00012 -0.00077 3.12739 D78 3.14150 0.00001 0.00006 0.00047 0.00053 -3.14115 D79 -0.00425 0.00001 -0.00038 0.00102 0.00064 -0.00361 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.127308 0.001800 NO RMS Displacement 0.027453 0.001200 NO Predicted change in Energy=-1.399325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244789 -0.145995 -0.065056 2 6 0 -0.338229 -0.159450 1.469998 3 8 0 1.025789 -0.460596 1.904239 4 7 0 1.794944 -0.851938 0.814534 5 6 0 1.140273 -0.711642 -0.277313 6 6 0 1.733594 -1.033850 -1.578747 7 6 0 3.022890 -1.581417 -1.670309 8 6 0 3.572896 -1.879407 -2.906137 9 6 0 2.853160 -1.639724 -4.076665 10 6 0 1.576278 -1.098677 -3.998196 11 6 0 1.019248 -0.799025 -2.759135 12 1 0 0.022743 -0.376796 -2.715218 13 1 0 1.008914 -0.908623 -4.901606 14 1 0 3.287160 -1.875251 -5.041090 15 1 0 4.569190 -2.302337 -2.960553 16 1 0 3.579874 -1.767786 -0.761388 17 6 0 -0.818846 1.117105 2.111350 18 6 0 0.016770 2.231991 2.206722 19 6 0 -0.451742 3.414905 2.764441 20 6 0 -1.760839 3.500757 3.232633 21 6 0 -2.596074 2.393395 3.146344 22 6 0 -2.123305 1.206402 2.593436 23 1 0 -2.775695 0.340973 2.540684 24 1 0 -3.612788 2.447526 3.517481 25 1 0 -2.123262 4.424037 3.668896 26 1 0 0.207746 4.271570 2.840133 27 1 0 1.041130 2.162054 1.861353 28 1 0 -0.963000 -0.992123 1.806027 29 1 0 -1.019564 -0.757661 -0.529609 30 1 0 -0.324403 0.862361 -0.481110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537955 0.000000 3 O 2.364628 1.462805 0.000000 4 N 2.330782 2.336579 1.390038 0.000000 5 C 1.511095 2.354566 2.198932 1.280783 0.000000 6 C 2.644531 3.788386 3.600111 2.400968 1.466144 7 C 3.913439 4.814628 4.245238 2.866083 2.498238 8 C 5.064699 6.116020 5.624989 4.249729 3.767232 9 C 5.284082 6.568230 6.364027 5.065990 4.269706 10 C 4.437734 5.869296 5.962293 4.824009 3.766280 11 C 3.046687 4.487468 4.675643 3.657268 2.486307 12 H 2.673612 4.206373 4.727844 3.978140 2.702661 13 H 5.054265 6.555410 6.820597 5.770209 4.630350 14 H 6.342390 7.647332 7.439936 6.128801 5.353193 15 H 6.017318 6.950145 6.293958 4.904221 4.635467 16 H 4.212260 4.787208 3.916334 2.551134 2.702114 17 C 2.581028 1.507288 2.436126 3.520051 3.590010 18 C 3.299121 2.527404 2.891303 3.822395 4.012189 19 C 4.552899 3.803220 4.235865 5.201508 5.367976 20 C 5.145091 4.304395 5.022175 6.118558 6.203264 21 C 4.721243 3.798028 4.775561 5.937219 5.943314 22 C 3.524965 2.512799 3.629140 4.770108 4.750898 23 H 3.665038 2.708880 3.936858 5.029251 4.938007 24 H 5.559167 4.659533 5.707549 6.887376 6.853641 25 H 6.193242 5.387935 6.073728 7.164889 7.252477 26 H 5.306580 4.670042 4.892697 5.733462 5.951511 27 H 3.269821 2.728584 2.623045 3.278446 3.583552 28 H 2.175479 1.093892 2.060934 2.934104 2.973673 29 H 1.090972 2.195564 3.193013 3.120427 2.175010 30 H 1.093718 2.202524 3.043537 3.018135 2.159698 6 7 8 9 10 6 C 0.000000 7 C 1.403744 0.000000 8 C 2.420736 1.385126 0.000000 9 C 2.803588 2.413039 1.394849 0.000000 10 C 2.425425 2.782945 2.405954 1.388998 0.000000 11 C 1.399553 2.410863 2.776680 2.409542 1.391167 12 H 2.156454 3.397621 3.859776 3.385230 2.140237 13 H 3.403269 3.866528 3.390918 2.148553 1.083592 14 H 3.887074 3.393868 2.153993 1.083487 2.148910 15 H 3.399861 2.139042 1.083713 2.151633 3.388661 16 H 2.148369 1.082174 2.147662 3.396406 3.865104 17 C 4.975778 6.028424 7.310380 7.705535 6.926245 18 C 5.286111 6.213710 7.462636 7.906720 7.212934 19 C 6.590174 7.530160 8.739731 9.125370 8.379651 20 C 7.478175 8.529443 9.750866 10.056807 9.196523 21 C 7.267635 8.400717 9.640827 9.906163 8.980398 22 C 6.107496 7.241186 8.497895 8.795219 7.902526 23 H 6.260474 7.419679 8.654626 8.910470 7.985563 24 H 8.165496 9.336904 10.565002 10.778922 9.797315 25 H 8.497154 9.542299 10.742936 11.023960 10.147476 26 H 7.071223 7.907375 9.065228 9.475427 8.801999 27 H 4.746324 5.514851 6.743307 7.279905 6.727040 28 H 4.327823 5.321606 6.600463 7.041912 6.336268 29 H 2.959197 4.280328 5.291208 5.325189 4.345778 30 H 3.005956 4.311684 5.346680 5.411594 4.452882 11 12 13 14 15 11 C 0.000000 12 H 1.083156 0.000000 13 H 2.145298 2.456759 0.000000 14 H 3.392493 4.279190 2.478756 0.000000 15 H 3.860389 4.943488 4.287855 2.480854 0.000000 16 H 3.389144 4.290161 4.948677 4.291046 2.469983 17 C 5.547231 5.122087 7.525014 8.773305 8.151547 18 C 5.903537 5.570574 7.834292 8.949618 8.245324 19 C 7.101472 6.680478 8.921585 10.143542 9.522193 20 C 7.881516 7.320759 9.658158 11.083242 10.587763 21 C 7.624748 6.992144 9.416410 10.948419 10.520699 22 C 6.522836 5.940862 8.394033 9.851685 9.378034 23 H 6.617346 5.997579 8.442300 9.957568 9.549766 24 H 8.449365 7.748575 10.173736 11.812910 11.466076 25 H 8.858630 8.271049 10.568883 12.034017 11.575086 26 H 7.597452 7.245927 9.349374 10.458484 9.792161 27 H 5.487930 5.331779 7.427497 8.305913 7.458469 28 H 4.980692 4.668187 6.991978 8.107206 7.419034 29 H 3.021466 2.451193 4.822020 6.336430 6.287264 30 H 3.123300 2.578228 4.945190 6.428945 6.333262 16 17 18 19 20 16 H 0.000000 17 C 5.993660 0.000000 18 C 6.124018 1.396538 0.000000 19 C 7.452898 2.416852 1.389187 0.000000 20 C 8.498998 2.797574 2.412915 1.392950 0.000000 21 C 8.410003 2.420469 2.781348 2.405721 1.389717 22 C 7.254439 1.393555 2.404434 2.775041 2.409153 23 H 7.466177 2.148481 3.389003 3.860037 3.390127 24 H 9.370804 3.399020 3.865002 3.390443 2.149453 25 H 9.512721 3.881140 3.394519 2.151828 1.083569 26 H 7.798463 3.396419 2.144194 1.083757 2.150241 27 H 5.363547 2.148005 1.083274 2.147992 3.394638 28 H 5.275507 2.136083 3.393437 4.538925 4.780976 29 H 4.714754 3.244950 4.183241 5.346353 5.730452 30 H 4.715889 2.651455 3.035905 4.131016 4.776648 21 22 23 24 25 21 C 0.000000 22 C 1.392183 0.000000 23 H 2.147447 1.085064 0.000000 24 H 1.083688 2.147745 2.468284 0.000000 25 H 2.149446 3.392609 4.286018 2.479558 0.000000 26 H 3.388615 3.858745 4.943701 4.287472 2.478647 27 H 3.864450 3.385685 4.283221 4.948051 4.289191 28 H 3.990629 2.607649 2.367009 4.667081 5.843910 29 H 5.091873 3.850869 3.703740 5.777281 6.759851 30 H 4.545655 3.578721 3.925801 5.414329 5.757081 26 27 28 29 30 26 H 0.000000 27 H 2.470344 0.000000 28 H 5.490582 3.737437 0.000000 29 H 6.176942 4.299755 2.348056 0.000000 30 H 4.789211 3.006828 3.012957 1.763539 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 6 0 0.037458 0.540992 0.708118 2 6 0 1.194115 -0.436168 0.977576 3 8 0 0.695375 -1.719003 0.482206 4 7 0 -0.662996 -1.623888 0.202940 5 6 0 -1.068566 -0.415320 0.326559 6 6 0 -2.461500 -0.039176 0.066122 7 6 0 -3.423949 -1.008237 -0.258087 8 6 0 -4.736259 -0.639520 -0.503981 9 6 0 -5.119580 0.699724 -0.432618 10 6 0 -4.175882 1.667223 -0.112154 11 6 0 -2.856969 1.301472 0.136929 12 1 0 -2.133101 2.068177 0.384733 13 1 0 -4.463466 2.710349 -0.054222 14 1 0 -6.147468 0.983302 -0.624907 15 1 0 -5.468000 -1.399276 -0.752497 16 1 0 -3.125489 -2.047032 -0.312194 17 6 0 2.507473 -0.098980 0.319310 18 6 0 2.698909 -0.304191 -1.048739 19 6 0 3.900685 0.047862 -1.650099 20 6 0 4.926243 0.610799 -0.894027 21 6 0 4.744826 0.812350 0.468976 22 6 0 3.542507 0.452843 1.071766 23 1 0 3.411233 0.600244 2.138726 24 1 0 5.540799 1.240003 1.067240 25 1 0 5.863339 0.882830 -1.365167 26 1 0 4.040975 -0.122709 -2.711114 27 1 0 1.910373 -0.759796 -1.635356 28 1 0 1.347852 -0.556474 2.053908 29 1 0 -0.212007 1.135636 1.588110 30 1 0 0.255870 1.233957 -0.109386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4931497 0.1992288 0.1929741 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 1064.8506883802 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= 1.50D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.68D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999627 -0.027310 -0.000652 0.000204 Ang= -3.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.550857586 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 6 -0.000091838 -0.000360579 -0.000363336 2 6 0.000077406 0.000087026 0.000231183 3 8 -0.000442486 0.000289498 0.000374088 4 7 0.000244333 -0.000159364 -0.000659260 5 6 -0.000381998 0.000268455 0.000867328 6 6 0.000318381 -0.000246158 -0.000837510 7 6 -0.000166056 0.000100931 0.000167123 8 6 0.000072432 -0.000023911 0.000021700 9 6 -0.000102221 0.000042046 -0.000014636 10 6 0.000089766 -0.000054952 -0.000149815 11 6 0.000052271 0.000045535 0.000345385 12 1 0.000048972 -0.000052143 -0.000003977 13 1 0.000048110 -0.000013173 0.000060372 14 1 -0.000009960 0.000014565 0.000059773 15 1 -0.000076762 0.000022342 -0.000027709 16 1 -0.000040788 0.000009222 -0.000071004 17 6 0.000379086 0.000076248 0.000070049 18 6 -0.000119029 -0.000315213 -0.000123729 19 6 -0.000192035 0.000176831 0.000099634 20 6 0.000278441 0.000131532 -0.000110946 21 6 -0.000075043 -0.000327472 -0.000108280 22 6 -0.000337997 0.000223433 0.000152188 23 1 0.000105041 0.000011437 0.000060278 24 1 0.000067988 0.000025074 -0.000030203 25 1 0.000015304 -0.000069354 -0.000000308 26 1 -0.000026646 -0.000066642 -0.000007556 27 1 -0.000024043 -0.000005415 0.000057752 28 1 0.000143783 -0.000006486 -0.000160780 29 1 0.000028307 0.000202605 0.000024222 30 1 0.000117279 -0.000025916 0.000077975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867328 RMS 0.000218748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529819 RMS 0.000093316 Search for a local minimum. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.97D-05 DEPred=-1.40D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.1724D+00 3.2734D-01 Trust test= 1.41D+00 RLast= 1.09D-01 DXMaxT set to 6.97D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00148 0.01625 0.01638 0.02037 Eigenvalues --- 0.02680 0.02772 0.02789 0.02805 0.02816 Eigenvalues --- 0.02824 0.02840 0.02844 0.02850 0.02853 Eigenvalues --- 0.02855 0.02855 0.02860 0.02862 0.02868 Eigenvalues --- 0.02874 0.02879 0.02906 0.04330 0.04601 Eigenvalues --- 0.05158 0.05821 0.07891 0.08644 0.09137 Eigenvalues --- 0.14860 0.15763 0.15973 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16024 Eigenvalues --- 0.16104 0.20757 0.21966 0.21998 0.22007 Eigenvalues --- 0.22031 0.22601 0.23523 0.24336 0.24992 Eigenvalues --- 0.25426 0.26804 0.29798 0.30501 0.31362 Eigenvalues --- 0.31798 0.32017 0.32037 0.32531 0.33229 Eigenvalues --- 0.33237 0.33251 0.33263 0.33273 0.33280 Eigenvalues --- 0.33316 0.33367 0.33398 0.34226 0.35858 Eigenvalues --- 0.49839 0.50271 0.50515 0.50770 0.50942 Eigenvalues --- 0.55717 0.56275 0.56518 0.56648 0.56672 Eigenvalues --- 0.56990 0.57175 0.61933 0.75133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.40309530D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81638 1.67133 -2.00000 0.25015 0.26214 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02494967 RMS(Int)= 0.00013060 Iteration 2 RMS(Cart)= 0.00029736 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90631 0.00015 -0.00032 -0.00067 -0.00098 2.90533 R2 2.85556 -0.00018 0.00031 -0.00018 0.00014 2.85569 R3 2.06164 -0.00014 0.00010 -0.00048 -0.00038 2.06126 R4 2.06683 -0.00006 0.00019 0.00016 0.00035 2.06717 R5 2.76430 -0.00023 -0.00009 0.00047 0.00038 2.76469 R6 2.84836 -0.00012 -0.00007 -0.00099 -0.00107 2.84730 R7 2.06716 -0.00013 0.00036 -0.00014 0.00021 2.06737 R8 2.62679 0.00045 -0.00034 0.00079 0.00044 2.62723 R9 2.42033 -0.00025 0.00020 0.00011 0.00030 2.42063 R10 2.77061 0.00053 0.00013 0.00003 0.00016 2.77077 R11 2.65269 -0.00024 0.00006 -0.00012 -0.00006 2.65263 R12 2.64477 -0.00029 0.00005 -0.00012 -0.00006 2.64471 R13 2.61751 -0.00001 -0.00005 0.00001 -0.00004 2.61747 R14 2.04501 -0.00008 0.00010 -0.00016 -0.00006 2.04495 R15 2.63588 -0.00003 -0.00000 -0.00000 -0.00000 2.63588 R16 2.04792 -0.00008 0.00011 -0.00015 -0.00003 2.04789 R17 2.62483 -0.00014 0.00001 -0.00004 -0.00003 2.62479 R18 2.04749 -0.00006 0.00009 -0.00012 -0.00002 2.04747 R19 2.62893 0.00007 -0.00004 0.00004 -0.00001 2.62892 R20 2.04769 -0.00008 0.00011 -0.00014 -0.00003 2.04766 R21 2.04687 -0.00007 0.00007 -0.00010 -0.00003 2.04684 R22 2.63907 -0.00030 0.00010 0.00043 0.00053 2.63960 R23 2.63344 0.00016 -0.00002 -0.00043 -0.00045 2.63299 R24 2.62518 0.00006 -0.00004 -0.00054 -0.00058 2.62461 R25 2.04709 -0.00004 0.00007 0.00002 0.00009 2.04718 R26 2.63229 -0.00022 0.00003 0.00040 0.00043 2.63272 R27 2.04800 -0.00007 0.00010 -0.00014 -0.00004 2.04797 R28 2.62618 0.00013 -0.00008 -0.00036 -0.00044 2.62574 R29 2.04765 -0.00006 0.00009 -0.00011 -0.00002 2.04763 R30 2.63084 -0.00026 0.00006 0.00033 0.00038 2.63123 R31 2.04787 -0.00007 0.00010 -0.00017 -0.00007 2.04780 R32 2.05047 -0.00008 0.00009 -0.00018 -0.00009 2.05038 A1 1.76462 -0.00007 -0.00029 -0.00086 -0.00110 1.76352 A2 1.95731 0.00005 -0.00041 0.00025 -0.00017 1.95714 A3 1.96419 -0.00003 0.00035 -0.00007 0.00026 1.96446 A4 1.96195 0.00008 0.00043 0.00246 0.00287 1.96482 A5 1.93735 -0.00002 -0.00013 -0.00188 -0.00202 1.93533 A6 1.87887 -0.00001 0.00005 0.00008 0.00013 1.87900 A7 1.81465 0.00008 -0.00040 -0.00063 -0.00099 1.81366 A8 2.02268 -0.00001 0.00071 0.00178 0.00248 2.02516 A9 1.92620 -0.00009 -0.00049 -0.00119 -0.00168 1.92451 A10 1.92343 -0.00008 0.00026 -0.00100 -0.00075 1.92268 A11 1.85947 -0.00000 0.00018 -0.00032 -0.00015 1.85932 A12 1.90907 0.00011 -0.00030 0.00109 0.00080 1.90987 A13 1.91900 -0.00011 -0.00032 -0.00196 -0.00224 1.91675 A14 1.93330 -0.00007 0.00002 0.00006 0.00009 1.93340 A15 1.97118 0.00016 -0.00051 -0.00067 -0.00116 1.97002 A16 2.18692 0.00003 0.00033 0.00060 0.00092 2.18784 A17 2.12444 -0.00019 0.00015 -0.00004 0.00010 2.12454 A18 2.11217 -0.00011 0.00004 -0.00020 -0.00015 2.11202 A19 2.10044 0.00001 -0.00009 0.00017 0.00008 2.10052 A20 2.07058 0.00011 0.00005 0.00002 0.00007 2.07064 A21 2.10229 -0.00003 -0.00005 0.00000 -0.00005 2.10224 A22 2.07730 0.00002 -0.00006 -0.00000 -0.00006 2.07723 A23 2.10360 0.00001 0.00011 0.00000 0.00011 2.10371 A24 2.10234 -0.00003 0.00001 -0.00001 0.00000 2.10235 A25 2.08726 0.00005 0.00002 0.00009 0.00011 2.08737 A26 2.09358 -0.00002 -0.00003 -0.00008 -0.00011 2.09347 A27 2.08733 -0.00000 0.00003 -0.00000 0.00002 2.08736 A28 2.09777 -0.00001 -0.00001 -0.00002 -0.00003 2.09775 A29 2.09808 0.00001 -0.00002 0.00002 0.00000 2.09808 A30 2.09706 -0.00004 0.00001 -0.00004 -0.00003 2.09702 A31 2.09735 0.00001 -0.00005 -0.00001 -0.00006 2.09728 A32 2.08878 0.00003 0.00004 0.00006 0.00010 2.08888 A33 2.10677 -0.00002 -0.00005 0.00003 -0.00002 2.10675 A34 2.09530 0.00001 -0.00003 -0.00007 -0.00010 2.09520 A35 2.08111 0.00001 0.00008 0.00004 0.00012 2.08123 A36 2.11108 -0.00010 0.00040 -0.00135 -0.00092 2.11016 A37 2.09433 0.00008 -0.00033 0.00137 0.00106 2.09539 A38 2.07752 0.00003 -0.00009 -0.00005 -0.00013 2.07738 A39 2.10064 0.00002 0.00000 0.00020 0.00020 2.10084 A40 2.08575 -0.00000 -0.00004 0.00017 0.00013 2.08588 A41 2.09657 -0.00001 0.00004 -0.00038 -0.00033 2.09624 A42 2.09946 -0.00002 0.00006 -0.00025 -0.00019 2.09927 A43 2.08967 -0.00001 -0.00001 0.00029 0.00028 2.08995 A44 2.09404 0.00003 -0.00006 -0.00003 -0.00009 2.09395 A45 2.08846 0.00003 -0.00005 0.00018 0.00013 2.08859 A46 2.09691 0.00000 -0.00005 -0.00024 -0.00028 2.09663 A47 2.09778 -0.00003 0.00010 0.00005 0.00014 2.09793 A48 2.09433 -0.00002 0.00001 -0.00006 -0.00005 2.09428 A49 2.09763 -0.00002 0.00008 0.00009 0.00017 2.09780 A50 2.09117 0.00004 -0.00009 -0.00003 -0.00012 2.09105 A51 2.10587 -0.00003 0.00007 -0.00002 0.00004 2.10591 A52 2.08849 -0.00003 0.00010 -0.00026 -0.00016 2.08833 A53 2.08882 0.00006 -0.00016 0.00028 0.00012 2.08894 D1 0.18171 0.00000 0.00430 0.01674 0.02106 0.20277 D2 2.29512 -0.00005 0.00477 0.01607 0.02084 2.31596 D3 -1.80634 0.00000 0.00451 0.01796 0.02247 -1.78388 D4 2.27537 0.00008 0.00445 0.01924 0.02371 2.29907 D5 -1.89441 0.00002 0.00492 0.01857 0.02349 -1.87091 D6 0.28731 0.00008 0.00466 0.02046 0.02512 0.31243 D7 -1.88622 0.00008 0.00447 0.01947 0.02394 -1.86228 D8 0.22718 0.00002 0.00493 0.01880 0.02373 0.25091 D9 2.40890 0.00008 0.00468 0.02069 0.02535 2.43426 D10 -0.13157 0.00002 -0.00312 -0.01202 -0.01514 -0.14671 D11 3.04807 0.00004 -0.00235 -0.00890 -0.01125 3.03682 D12 -2.22191 -0.00004 -0.00267 -0.01294 -0.01562 -2.23753 D13 0.95772 -0.00002 -0.00190 -0.00983 -0.01173 0.94599 D14 1.95568 -0.00006 -0.00293 -0.01341 -0.01633 1.93935 D15 -1.14787 -0.00004 -0.00216 -0.01029 -0.01245 -1.16032 D16 -0.18863 0.00001 -0.00446 -0.01731 -0.02176 -0.21039 D17 -2.36720 0.00002 -0.00521 -0.01850 -0.02371 -2.39090 D18 1.84663 -0.00006 -0.00511 -0.01907 -0.02418 1.82245 D19 -1.30885 0.00001 -0.00582 0.03110 0.02528 -1.28357 D20 1.80828 -0.00003 -0.00450 0.02973 0.02522 1.83350 D21 0.74514 0.00004 -0.00566 0.03074 0.02509 0.77023 D22 -2.42092 0.00000 -0.00434 0.02936 0.02503 -2.39589 D23 2.78386 0.00005 -0.00546 0.03041 0.02495 2.80880 D24 -0.38221 0.00002 -0.00414 0.02903 0.02489 -0.35731 D25 0.11350 0.00001 0.00263 0.01043 0.01308 0.12658 D26 0.01879 -0.00001 0.00044 0.00162 0.00206 0.02085 D27 3.12388 -0.00002 -0.00029 -0.00136 -0.00164 3.12224 D28 -3.11999 -0.00002 -0.00102 -0.00418 -0.00520 -3.12519 D29 0.02168 -0.00000 -0.00101 -0.00342 -0.00443 0.01725 D30 0.06279 -0.00001 -0.00017 -0.00080 -0.00097 0.06183 D31 -3.07873 0.00001 -0.00016 -0.00003 -0.00019 -3.07892 D32 -3.13979 0.00002 0.00002 0.00070 0.00072 -3.13907 D33 0.00263 0.00002 -0.00002 0.00063 0.00061 0.00324 D34 0.00173 -0.00000 0.00001 -0.00005 -0.00004 0.00169 D35 -3.13903 -0.00000 -0.00003 -0.00012 -0.00016 -3.13918 D36 3.13866 -0.00002 -0.00003 -0.00083 -0.00086 3.13780 D37 0.00043 -0.00003 0.00003 -0.00079 -0.00076 -0.00033 D38 -0.00286 0.00000 -0.00002 -0.00008 -0.00010 -0.00296 D39 -3.14110 -0.00001 0.00004 -0.00004 0.00000 -3.14109 D40 -0.00019 0.00000 -0.00001 0.00013 0.00012 -0.00007 D41 -3.14093 0.00000 -0.00004 0.00001 -0.00003 -3.14096 D42 3.14056 0.00000 0.00003 0.00020 0.00023 3.14079 D43 -0.00018 0.00000 -0.00000 0.00009 0.00008 -0.00010 D44 -0.00026 -0.00000 0.00002 -0.00008 -0.00005 -0.00031 D45 -3.14064 -0.00000 0.00004 -0.00008 -0.00004 -3.14068 D46 3.14047 -0.00000 0.00006 0.00004 0.00010 3.14057 D47 0.00009 -0.00000 0.00007 0.00004 0.00011 0.00021 D48 -0.00086 0.00000 -0.00004 -0.00006 -0.00009 -0.00096 D49 3.14152 0.00000 -0.00001 -0.00001 -0.00002 3.14150 D50 3.13952 0.00000 -0.00005 -0.00005 -0.00011 3.13941 D51 -0.00128 0.00000 -0.00003 -0.00001 -0.00004 -0.00132 D52 0.00246 -0.00000 0.00003 0.00014 0.00017 0.00262 D53 3.14072 0.00001 -0.00003 0.00009 0.00006 3.14078 D54 -3.13992 0.00000 0.00001 0.00009 0.00010 -3.13982 D55 -0.00166 0.00001 -0.00006 0.00005 -0.00000 -0.00167 D56 3.10814 -0.00006 0.00158 -0.00140 0.00019 3.10833 D57 -0.05582 -0.00006 0.00201 -0.00200 0.00001 -0.05582 D58 -0.00921 -0.00002 0.00028 -0.00005 0.00023 -0.00899 D59 3.11001 -0.00002 0.00071 -0.00066 0.00005 3.11005 D60 -3.10260 0.00007 -0.00159 0.00175 0.00016 -3.10244 D61 0.04305 0.00008 -0.00178 0.00163 -0.00015 0.04290 D62 0.01499 0.00003 -0.00029 0.00039 0.00010 0.01509 D63 -3.12255 0.00004 -0.00048 0.00026 -0.00021 -3.12276 D64 -0.00139 0.00000 -0.00005 -0.00025 -0.00031 -0.00170 D65 3.13366 -0.00000 0.00008 -0.00037 -0.00029 3.13336 D66 -3.12047 0.00000 -0.00048 0.00035 -0.00013 -3.12060 D67 0.01458 -0.00000 -0.00035 0.00023 -0.00012 0.01446 D68 0.00637 0.00002 -0.00017 0.00023 0.00006 0.00643 D69 3.13962 -0.00001 0.00009 -0.00038 -0.00029 3.13933 D70 -3.12866 0.00002 -0.00030 0.00034 0.00004 -3.12862 D71 0.00459 -0.00001 -0.00004 -0.00027 -0.00031 0.00428 D72 -0.00064 -0.00001 0.00016 0.00010 0.00027 -0.00037 D73 3.13032 -0.00001 0.00030 -0.00019 0.00011 3.13044 D74 -3.13389 0.00002 -0.00010 0.00072 0.00062 -3.13327 D75 -0.00292 0.00001 0.00004 0.00042 0.00046 -0.00246 D76 -0.01015 -0.00001 0.00007 -0.00041 -0.00035 -0.01049 D77 3.12739 -0.00002 0.00026 -0.00029 -0.00004 3.12735 D78 -3.14115 -0.00001 -0.00007 -0.00012 -0.00020 -3.14135 D79 -0.00361 -0.00002 0.00012 -0.00000 0.00012 -0.00350 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.099685 0.001800 NO RMS Displacement 0.024923 0.001200 NO Predicted change in Energy=-6.986587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231609 -0.115013 -0.076962 2 6 0 -0.335015 -0.142917 1.456738 3 8 0 1.027467 -0.445037 1.895784 4 7 0 1.793815 -0.851023 0.809167 5 6 0 1.144233 -0.704397 -0.285069 6 6 0 1.736960 -1.037335 -1.584164 7 6 0 3.019538 -1.601175 -1.670673 8 6 0 3.569505 -1.908424 -2.904226 9 6 0 2.856448 -1.661884 -4.077412 10 6 0 1.586262 -1.104664 -4.003923 11 6 0 1.029215 -0.795814 -2.767134 12 1 0 0.037975 -0.361046 -2.726932 13 1 0 1.024206 -0.909186 -4.909470 14 1 0 3.290424 -1.904680 -5.040030 15 1 0 4.560570 -2.343879 -2.954906 16 1 0 3.571314 -1.792597 -0.759670 17 6 0 -0.822058 1.124539 2.109857 18 6 0 0.001374 2.249574 2.195640 19 6 0 -0.472287 3.424677 2.764649 20 6 0 -1.774978 3.492983 3.253799 21 6 0 -2.597914 2.376051 3.176964 22 6 0 -2.119444 1.196422 2.612802 23 1 0 -2.761928 0.323260 2.567373 24 1 0 -3.609222 2.416517 3.564153 25 1 0 -2.141307 4.410356 3.699143 26 1 0 0.177755 4.289122 2.832967 27 1 0 1.020951 2.193488 1.833842 28 1 0 -0.959155 -0.981527 1.779272 29 1 0 -1.016194 -0.704910 -0.552597 30 1 0 -0.286840 0.899300 -0.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537435 0.000000 3 O 2.363454 1.463008 0.000000 4 N 2.330081 2.335097 1.390270 0.000000 5 C 1.511167 2.353153 2.199324 1.280940 0.000000 6 C 2.645298 3.786839 3.600589 2.401245 1.466226 7 C 3.913892 4.812509 4.245541 2.866136 2.498174 8 C 5.065394 6.113943 5.625261 4.249760 3.767175 9 C 5.285122 6.566546 6.364351 5.066097 4.269699 10 C 4.439042 5.868142 5.962710 4.824236 3.766361 11 C 3.047982 4.486479 4.676094 3.657538 2.486409 12 H 2.674986 4.205925 4.728177 3.978322 2.702664 13 H 5.055781 6.554637 6.821066 5.770485 4.630489 14 H 6.343475 7.645627 7.440232 6.128877 5.353173 15 H 6.017922 6.947920 6.294253 4.904264 4.635438 16 H 4.212197 4.784696 3.916441 2.550944 2.701878 17 C 2.582110 1.506724 2.435187 3.526673 3.598191 18 C 3.287897 2.526488 2.898915 3.840423 4.023182 19 C 4.545556 3.802262 4.240150 5.219265 5.381744 20 C 5.147192 4.303799 5.020548 6.130489 6.217989 21 C 4.732107 3.798038 4.768999 5.942033 5.956384 22 C 3.538165 2.512867 3.620987 4.770610 4.760500 23 H 3.686069 2.709380 3.924388 5.022451 4.944755 24 H 5.574463 4.659650 5.698319 6.889091 6.866729 25 H 6.195553 5.387334 6.071908 7.177691 7.268385 26 H 5.294494 4.669037 4.900263 5.755736 5.965858 27 H 3.247962 2.727570 2.639260 3.303986 3.592036 28 H 2.173885 1.094005 2.061083 2.921811 2.960161 29 H 1.090770 2.194828 3.199789 3.126003 2.176928 30 H 1.093901 2.202387 3.031914 3.010322 2.158455 6 7 8 9 10 6 C 0.000000 7 C 1.403711 0.000000 8 C 2.420658 1.385106 0.000000 9 C 2.803498 2.413022 1.394847 0.000000 10 C 2.425382 2.782958 2.405955 1.388981 0.000000 11 C 1.399519 2.410854 2.776648 2.409500 1.391165 12 H 2.156348 3.397546 3.859731 3.385228 2.140296 13 H 3.403249 3.866523 3.390875 2.148485 1.083575 14 H 3.886971 3.393827 2.153964 1.083475 2.148885 15 H 3.399818 2.139075 1.083696 2.151550 3.388598 16 H 2.148271 1.082140 2.147682 3.396400 3.865083 17 C 4.986788 6.039849 7.322958 7.718669 6.938851 18 C 5.301221 6.235860 7.485262 7.924780 7.224774 19 C 6.610786 7.558049 8.770074 9.152452 8.400365 20 C 7.500891 8.555013 9.780591 10.088083 9.225553 21 C 7.287707 8.418651 9.663057 9.933829 9.010430 22 C 6.121768 7.251472 8.511275 8.814101 7.925169 23 H 6.271082 7.422252 8.660592 8.925252 8.007975 24 H 8.186326 9.353380 10.586745 10.808875 9.831966 25 H 8.522419 9.571194 10.777051 11.060039 10.180739 26 H 7.093187 7.940661 9.101039 9.504904 8.821558 27 H 4.757483 5.538542 6.765360 7.292179 6.728810 28 H 4.311016 5.302460 6.580506 7.022996 6.319784 29 H 2.958799 4.282583 5.292187 5.323296 4.340995 30 H 3.009855 4.312244 5.349562 5.418566 4.463451 11 12 13 14 15 11 C 0.000000 12 H 1.083142 0.000000 13 H 2.145340 2.456946 0.000000 14 H 3.392449 4.279212 2.478668 0.000000 15 H 3.860341 4.943426 4.287719 2.480707 0.000000 16 H 3.389065 4.289983 4.948638 4.291031 2.470142 17 C 5.558777 5.132363 7.537618 8.786896 8.164216 18 C 5.912695 5.572108 7.842611 8.968310 8.271288 19 C 7.118122 6.689509 8.939461 10.172170 9.556108 20 C 7.906257 7.342308 9.687801 11.116683 10.618669 21 C 7.651738 7.021083 9.450024 10.977986 10.541417 22 C 6.544216 5.965981 8.420255 9.871643 9.389126 23 H 6.639432 6.028051 8.470946 9.973327 9.551344 24 H 8.480528 7.784257 10.214267 11.845245 11.484991 25 H 8.886459 8.295179 10.603123 12.072966 11.610823 26 H 7.612009 7.249557 9.363985 10.489802 9.833882 27 H 5.486800 5.319074 7.422861 8.318389 7.486569 28 H 4.965673 4.656731 6.976979 8.087893 7.398366 29 H 3.015980 2.440748 4.815320 6.334308 6.289483 30 H 3.134230 2.594209 4.958276 6.436387 6.334563 16 17 18 19 20 16 H 0.000000 17 C 6.003797 0.000000 18 C 6.149592 1.396818 0.000000 19 C 7.482745 2.416966 1.388882 0.000000 20 C 8.522214 2.797532 2.412715 1.393176 0.000000 21 C 8.422238 2.420468 2.781239 2.405808 1.389483 22 C 7.258962 1.393317 2.404375 2.775122 2.409092 23 H 7.460296 2.148131 3.388909 3.860073 3.390044 24 H 9.379349 3.398893 3.864855 3.390569 2.149314 25 H 9.538956 3.881088 3.394198 2.151853 1.083560 26 H 7.836491 3.396630 2.144074 1.083738 2.150373 27 H 5.396252 2.148375 1.083319 2.147553 3.394434 28 H 5.256350 2.136257 3.396467 4.541216 4.781321 29 H 4.719234 3.236237 4.161396 5.324795 5.717228 30 H 4.712568 2.656930 3.013398 4.118023 4.785836 21 22 23 24 25 21 C 0.000000 22 C 1.392386 0.000000 23 H 2.147663 1.085017 0.000000 24 H 1.083650 2.147823 2.468442 0.000000 25 H 2.149316 3.392637 4.286074 2.479595 0.000000 26 H 3.388586 3.858807 4.943717 4.287480 2.478509 27 H 3.864387 3.385705 4.283222 4.947951 4.288791 28 H 3.989036 2.604708 2.360839 4.664264 5.844295 29 H 5.089576 3.853826 3.720072 5.780548 6.746044 30 H 4.573405 3.609672 3.970100 5.451453 5.766763 26 27 28 29 30 26 H 0.000000 27 H 2.470002 0.000000 28 H 5.493867 3.742261 0.000000 29 H 6.150439 4.271505 2.348911 0.000000 30 H 4.764591 2.958422 3.017727 1.763607 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 6 0 0.037080 0.543754 0.679697 2 6 0 1.190293 -0.434603 0.956506 3 8 0 0.695178 -1.714527 0.449504 4 7 0 -0.666403 -1.621653 0.184322 5 6 0 -1.072864 -0.413671 0.312291 6 6 0 -2.468689 -0.039452 0.064400 7 6 0 -3.432092 -1.009758 -0.253038 8 6 0 -4.746920 -0.642921 -0.487935 9 6 0 -5.131788 0.695638 -0.412204 10 6 0 -4.187119 1.664357 -0.098435 11 6 0 -2.865688 1.300460 0.139768 12 1 0 -2.140992 2.067974 0.382530 13 1 0 -4.475970 2.706927 -0.037233 14 1 0 -6.161641 0.977715 -0.595923 15 1 0 -5.479482 -1.403507 -0.731369 16 1 0 -3.132276 -2.047934 -0.310725 17 6 0 2.511451 -0.097982 0.315065 18 6 0 2.707379 -0.270634 -1.057124 19 6 0 3.916573 0.080253 -1.643401 20 6 0 4.945630 0.610076 -0.867987 21 6 0 4.759847 0.779348 0.498576 22 6 0 3.549648 0.420449 1.086239 23 1 0 3.414643 0.542363 2.155899 24 1 0 5.558136 1.181026 1.111509 25 1 0 5.888748 0.881032 -1.327567 26 1 0 4.060341 -0.065139 -2.707675 27 1 0 1.916020 -0.700466 -1.659268 28 1 0 1.330486 -0.559929 2.034229 29 1 0 -0.205457 1.150793 1.552886 30 1 0 0.254383 1.225044 -0.148098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5114626 0.1983284 0.1921196 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 1064.4484891897 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= 1.45D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.75D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006103 0.000187 0.000065 Ang= -0.70 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) = -709.550866690 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 6 -0.000118474 -0.000256188 -0.000352156 2 6 0.000148903 -0.000006968 0.000257124 3 8 -0.000516012 0.000261073 0.000135541 4 7 0.000473937 -0.000236593 -0.000693158 5 6 -0.000392190 0.000280018 0.001028703 6 6 0.000293494 -0.000217585 -0.000748516 7 6 -0.000165905 0.000089008 0.000155031 8 6 0.000078028 -0.000027517 0.000003988 9 6 -0.000097576 0.000037747 -0.000008488 10 6 0.000085165 -0.000062440 -0.000146357 11 6 0.000043652 0.000063846 0.000346952 12 1 0.000038519 -0.000045402 -0.000013313 13 1 0.000033896 -0.000008966 0.000056126 14 1 -0.000006784 0.000014832 0.000050882 15 1 -0.000065237 0.000017543 -0.000016963 16 1 -0.000023880 0.000002844 -0.000055327 17 6 0.000408122 0.000240726 -0.000072059 18 6 -0.000117544 -0.000420761 -0.000099911 19 6 -0.000273266 0.000218029 0.000169243 20 6 0.000369784 0.000190668 -0.000103170 21 6 -0.000060850 -0.000440523 -0.000097427 22 6 -0.000405413 0.000255496 0.000164629 23 1 0.000094371 0.000011276 0.000046230 24 1 0.000049576 0.000037710 -0.000022642 25 1 -0.000008342 -0.000059538 -0.000019252 26 1 -0.000016466 -0.000062270 -0.000011196 27 1 -0.000013831 0.000000062 0.000044112 28 1 0.000081452 0.000002748 -0.000113484 29 1 0.000023303 0.000147269 0.000029631 30 1 0.000059565 -0.000026142 0.000085228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028703 RMS 0.000234640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451432 RMS 0.000095032 Search for a local minimum. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -9.10D-06 DEPred=-6.99D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1724D+00 3.2487D-01 Trust test= 1.30D+00 RLast= 1.08D-01 DXMaxT set to 6.97D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00145 0.01623 0.01639 0.01987 Eigenvalues --- 0.02671 0.02759 0.02782 0.02792 0.02808 Eigenvalues --- 0.02820 0.02836 0.02844 0.02849 0.02851 Eigenvalues --- 0.02855 0.02855 0.02857 0.02860 0.02862 Eigenvalues --- 0.02869 0.02876 0.02907 0.04342 0.04628 Eigenvalues --- 0.05128 0.05827 0.07893 0.08468 0.09193 Eigenvalues --- 0.14933 0.15719 0.15970 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16014 Eigenvalues --- 0.16106 0.20801 0.21918 0.22000 0.22006 Eigenvalues --- 0.22025 0.22284 0.23500 0.24347 0.24992 Eigenvalues --- 0.25480 0.26580 0.29895 0.31121 0.31559 Eigenvalues --- 0.31808 0.31981 0.32038 0.32602 0.33171 Eigenvalues --- 0.33230 0.33249 0.33258 0.33269 0.33278 Eigenvalues --- 0.33315 0.33318 0.33405 0.33529 0.37577 Eigenvalues --- 0.46875 0.50271 0.50483 0.50680 0.50949 Eigenvalues --- 0.55721 0.56443 0.56539 0.56664 0.56689 Eigenvalues --- 0.56997 0.58048 0.61203 0.75574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.38682569D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27767 -2.00000 -0.15025 0.87257 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01584705 RMS(Int)= 0.00003993 Iteration 2 RMS(Cart)= 0.00009855 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90533 0.00003 -0.00020 0.00000 -0.00020 2.90513 R2 2.85569 -0.00010 -0.00057 0.00018 -0.00039 2.85530 R3 2.06126 -0.00011 -0.00068 0.00020 -0.00048 2.06078 R4 2.06717 -0.00006 -0.00011 0.00037 0.00026 2.06743 R5 2.76469 -0.00022 -0.00102 -0.00043 -0.00146 2.76323 R6 2.84730 -0.00004 -0.00050 -0.00001 -0.00051 2.84679 R7 2.06737 -0.00008 -0.00011 0.00041 0.00029 2.06766 R8 2.62723 0.00043 0.00206 0.00010 0.00216 2.62939 R9 2.42063 -0.00030 -0.00018 -0.00017 -0.00034 2.42029 R10 2.77077 0.00045 0.00070 0.00108 0.00178 2.77255 R11 2.65263 -0.00021 -0.00037 -0.00014 -0.00051 2.65212 R12 2.64471 -0.00027 -0.00048 -0.00029 -0.00077 2.64394 R13 2.61747 -0.00000 0.00002 -0.00006 -0.00003 2.61744 R14 2.04495 -0.00006 -0.00030 0.00020 -0.00011 2.04484 R15 2.63588 -0.00002 -0.00003 0.00006 0.00003 2.63591 R16 2.04789 -0.00007 -0.00029 0.00019 -0.00010 2.04779 R17 2.62479 -0.00011 -0.00018 -0.00009 -0.00028 2.62452 R18 2.04747 -0.00005 -0.00022 0.00017 -0.00006 2.04741 R19 2.62892 0.00007 0.00013 0.00010 0.00023 2.62915 R20 2.04766 -0.00007 -0.00028 0.00018 -0.00010 2.04756 R21 2.04684 -0.00005 -0.00026 0.00019 -0.00007 2.04677 R22 2.63960 -0.00034 -0.00037 -0.00043 -0.00079 2.63881 R23 2.63299 0.00022 0.00027 0.00034 0.00061 2.63360 R24 2.62461 0.00015 0.00009 0.00034 0.00044 2.62504 R25 2.04718 -0.00003 -0.00016 0.00007 -0.00009 2.04709 R26 2.63272 -0.00027 -0.00036 -0.00033 -0.00069 2.63203 R27 2.04797 -0.00006 -0.00025 0.00015 -0.00009 2.04787 R28 2.62574 0.00019 0.00024 0.00026 0.00049 2.62624 R29 2.04763 -0.00006 -0.00024 0.00018 -0.00006 2.04757 R30 2.63123 -0.00030 -0.00040 -0.00035 -0.00076 2.63047 R31 2.04780 -0.00005 -0.00027 0.00020 -0.00008 2.04773 R32 2.05038 -0.00007 -0.00026 0.00015 -0.00011 2.05028 A1 1.76352 -0.00010 -0.00123 -0.00045 -0.00169 1.76183 A2 1.95714 0.00004 0.00105 -0.00086 0.00020 1.95733 A3 1.96446 -0.00003 -0.00084 0.00031 -0.00054 1.96391 A4 1.96482 0.00008 0.00250 0.00073 0.00323 1.96805 A5 1.93533 0.00001 -0.00184 0.00020 -0.00164 1.93369 A6 1.87900 -0.00001 0.00030 0.00008 0.00037 1.87938 A7 1.81366 0.00001 -0.00016 -0.00060 -0.00077 1.81288 A8 2.02516 -0.00003 0.00102 -0.00055 0.00048 2.02564 A9 1.92451 -0.00006 -0.00147 -0.00069 -0.00215 1.92236 A10 1.92268 -0.00000 -0.00035 0.00104 0.00069 1.92337 A11 1.85932 0.00001 -0.00101 0.00175 0.00074 1.86006 A12 1.90987 0.00007 0.00166 -0.00068 0.00099 1.91085 A13 1.91675 0.00007 -0.00180 0.00075 -0.00107 1.91568 A14 1.93340 -0.00029 -0.00056 -0.00120 -0.00176 1.93163 A15 1.97002 0.00031 -0.00005 0.00064 0.00059 1.97061 A16 2.18784 -0.00005 0.00050 -0.00007 0.00043 2.18828 A17 2.12454 -0.00026 -0.00056 -0.00060 -0.00116 2.12339 A18 2.11202 -0.00009 -0.00034 -0.00016 -0.00050 2.11151 A19 2.10052 -0.00002 0.00013 -0.00031 -0.00018 2.10034 A20 2.07064 0.00011 0.00021 0.00047 0.00068 2.07133 A21 2.10224 -0.00003 -0.00007 -0.00026 -0.00033 2.10191 A22 2.07723 0.00002 0.00011 0.00007 0.00018 2.07741 A23 2.10371 0.00000 -0.00004 0.00019 0.00015 2.10386 A24 2.10235 -0.00003 -0.00007 -0.00005 -0.00012 2.10223 A25 2.08737 0.00004 0.00022 0.00010 0.00032 2.08769 A26 2.09347 -0.00001 -0.00015 -0.00005 -0.00020 2.09327 A27 2.08736 0.00000 0.00005 0.00016 0.00020 2.08756 A28 2.09775 -0.00001 -0.00009 -0.00014 -0.00023 2.09751 A29 2.09808 0.00001 0.00005 -0.00002 0.00003 2.09811 A30 2.09702 -0.00003 -0.00010 -0.00007 -0.00018 2.09684 A31 2.09728 0.00002 0.00001 0.00005 0.00007 2.09735 A32 2.08888 0.00001 0.00009 0.00002 0.00011 2.08899 A33 2.10675 -0.00002 -0.00002 -0.00024 -0.00026 2.10649 A34 2.09520 0.00002 0.00003 0.00015 0.00018 2.09538 A35 2.08123 -0.00000 -0.00001 0.00009 0.00008 2.08131 A36 2.11016 -0.00004 -0.00028 0.00049 0.00021 2.11037 A37 2.09539 0.00002 0.00026 -0.00052 -0.00026 2.09513 A38 2.07738 0.00002 0.00002 0.00001 0.00003 2.07742 A39 2.10084 0.00001 0.00012 -0.00010 0.00002 2.10086 A40 2.08588 0.00000 0.00008 -0.00014 -0.00006 2.08582 A41 2.09624 -0.00002 -0.00020 0.00023 0.00003 2.09628 A42 2.09927 -0.00001 -0.00018 0.00014 -0.00003 2.09923 A43 2.08995 -0.00002 0.00000 -0.00020 -0.00019 2.08975 A44 2.09395 0.00003 0.00017 0.00005 0.00023 2.09418 A45 2.08859 0.00001 0.00012 -0.00009 0.00003 2.08863 A46 2.09663 0.00002 0.00002 0.00022 0.00023 2.09687 A47 2.09793 -0.00004 -0.00015 -0.00013 -0.00027 2.09766 A48 2.09428 -0.00001 0.00001 -0.00001 0.00000 2.09429 A49 2.09780 -0.00003 -0.00013 -0.00016 -0.00030 2.09751 A50 2.09105 0.00004 0.00013 0.00017 0.00030 2.09135 A51 2.10591 -0.00002 -0.00011 0.00005 -0.00007 2.10584 A52 2.08833 -0.00003 -0.00018 -0.00018 -0.00036 2.08797 A53 2.08894 0.00005 0.00029 0.00013 0.00042 2.08936 D1 0.20277 -0.00002 0.01363 0.00308 0.01671 0.21948 D2 2.31596 -0.00003 0.01368 0.00363 0.01731 2.33327 D3 -1.78388 -0.00001 0.01551 0.00167 0.01719 -1.76669 D4 2.29907 0.00004 0.01633 0.00328 0.01961 2.31868 D5 -1.87091 0.00002 0.01638 0.00383 0.02020 -1.85071 D6 0.31243 0.00005 0.01821 0.00187 0.02008 0.33251 D7 -1.86228 0.00004 0.01688 0.00296 0.01985 -1.84244 D8 0.25091 0.00002 0.01692 0.00352 0.02044 0.27135 D9 2.43426 0.00004 0.01876 0.00156 0.02032 2.45458 D10 -0.14671 0.00001 -0.00995 -0.00226 -0.01221 -0.15891 D11 3.03682 0.00003 -0.00729 -0.00135 -0.00863 3.02819 D12 -2.23753 -0.00002 -0.01161 -0.00133 -0.01293 -2.25046 D13 0.94599 0.00000 -0.00895 -0.00041 -0.00935 0.93664 D14 1.93935 -0.00006 -0.01242 -0.00207 -0.01448 1.92487 D15 -1.16032 -0.00005 -0.00975 -0.00116 -0.01090 -1.17122 D16 -0.21039 -0.00000 -0.01385 -0.00337 -0.01723 -0.22762 D17 -2.39090 0.00003 -0.01479 -0.00292 -0.01771 -2.40862 D18 1.82245 -0.00006 -0.01601 -0.00368 -0.01969 1.80276 D19 -1.28357 -0.00001 -0.00416 0.00180 -0.00235 -1.28593 D20 1.83350 -0.00002 -0.00411 0.00089 -0.00321 1.83028 D21 0.77023 -0.00002 -0.00394 0.00143 -0.00252 0.76771 D22 -2.39589 -0.00003 -0.00389 0.00051 -0.00338 -2.39927 D23 2.80880 0.00003 -0.00438 0.00375 -0.00064 2.80817 D24 -0.35731 0.00002 -0.00433 0.00283 -0.00150 -0.35881 D25 0.12658 0.00001 0.00808 0.00207 0.01014 0.13672 D26 0.02085 -0.00001 0.00171 0.00029 0.00201 0.02286 D27 3.12224 -0.00002 -0.00082 -0.00057 -0.00138 3.12086 D28 -3.12519 0.00000 -0.00315 0.00006 -0.00308 -3.12827 D29 0.01725 0.00001 -0.00229 0.00022 -0.00207 0.01519 D30 0.06183 0.00001 -0.00027 0.00102 0.00075 0.06257 D31 -3.07892 0.00002 0.00059 0.00118 0.00176 -3.07715 D32 -3.13907 0.00001 0.00067 0.00032 0.00099 -3.13808 D33 0.00324 0.00001 0.00073 0.00022 0.00095 0.00419 D34 0.00169 -0.00000 -0.00017 0.00016 -0.00001 0.00168 D35 -3.13918 -0.00000 -0.00012 0.00006 -0.00006 -3.13924 D36 3.13780 -0.00001 -0.00068 -0.00042 -0.00110 3.13670 D37 -0.00033 -0.00002 -0.00110 -0.00032 -0.00141 -0.00174 D38 -0.00296 0.00000 0.00016 -0.00026 -0.00010 -0.00307 D39 -3.14109 -0.00001 -0.00026 -0.00016 -0.00042 -3.14151 D40 -0.00007 0.00000 0.00016 0.00002 0.00018 0.00011 D41 -3.14096 0.00000 0.00016 -0.00004 0.00012 -3.14084 D42 3.14079 0.00000 0.00011 0.00012 0.00023 3.14102 D43 -0.00010 0.00000 0.00011 0.00006 0.00017 0.00007 D44 -0.00031 -0.00000 -0.00013 -0.00010 -0.00024 -0.00055 D45 -3.14068 -0.00000 -0.00014 -0.00013 -0.00027 -3.14094 D46 3.14057 -0.00000 -0.00013 -0.00004 -0.00017 3.14040 D47 0.00021 -0.00001 -0.00014 -0.00007 -0.00021 -0.00000 D48 -0.00096 0.00000 0.00012 -0.00000 0.00012 -0.00084 D49 3.14150 0.00000 0.00003 -0.00001 0.00002 3.14152 D50 3.13941 0.00000 0.00013 0.00002 0.00015 3.13956 D51 -0.00132 0.00000 0.00004 0.00002 0.00005 -0.00127 D52 0.00262 -0.00000 -0.00014 0.00019 0.00005 0.00267 D53 3.14078 0.00001 0.00028 0.00008 0.00036 3.14114 D54 -3.13982 -0.00000 -0.00004 0.00019 0.00015 -3.13968 D55 -0.00167 0.00001 0.00037 0.00009 0.00046 -0.00121 D56 3.10833 -0.00003 -0.00085 -0.00046 -0.00132 3.10701 D57 -0.05582 -0.00003 -0.00028 -0.00112 -0.00140 -0.05722 D58 -0.00899 -0.00002 -0.00091 0.00045 -0.00046 -0.00945 D59 3.11005 -0.00002 -0.00033 -0.00021 -0.00054 3.10951 D60 -3.10244 0.00003 0.00092 0.00057 0.00149 -3.10094 D61 0.04290 0.00005 0.00126 0.00102 0.00228 0.04518 D62 0.01509 0.00002 0.00097 -0.00032 0.00065 0.01574 D63 -3.12276 0.00004 0.00131 0.00013 0.00144 -3.12132 D64 -0.00170 0.00000 0.00002 -0.00024 -0.00022 -0.00192 D65 3.13336 0.00000 0.00034 -0.00044 -0.00009 3.13327 D66 -3.12060 0.00000 -0.00057 0.00043 -0.00013 -3.12074 D67 0.01446 0.00001 -0.00024 0.00023 -0.00001 0.01445 D68 0.00643 0.00002 0.00083 -0.00011 0.00072 0.00714 D69 3.13933 0.00000 -0.00007 0.00022 0.00015 3.13948 D70 -3.12862 0.00002 0.00050 0.00009 0.00059 -3.12803 D71 0.00428 0.00000 -0.00039 0.00042 0.00003 0.00431 D72 -0.00037 -0.00002 -0.00078 0.00025 -0.00053 -0.00090 D73 3.13044 -0.00001 -0.00036 0.00014 -0.00022 3.13021 D74 -3.13327 -0.00000 0.00012 -0.00009 0.00004 -3.13323 D75 -0.00246 0.00000 0.00054 -0.00020 0.00034 -0.00212 D76 -0.01049 -0.00000 -0.00013 -0.00003 -0.00016 -0.01065 D77 3.12735 -0.00002 -0.00047 -0.00048 -0.00095 3.12640 D78 -3.14135 -0.00001 -0.00054 0.00008 -0.00046 3.14138 D79 -0.00350 -0.00002 -0.00089 -0.00036 -0.00125 -0.00475 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.065361 0.001800 NO RMS Displacement 0.015844 0.001200 NO Predicted change in Energy=-1.348983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218802 -0.094182 -0.080695 2 6 0 -0.323157 -0.129910 1.452672 3 8 0 1.040409 -0.425790 1.890026 4 7 0 1.802725 -0.843466 0.803541 5 6 0 1.150850 -0.697176 -0.289164 6 6 0 1.739364 -1.039686 -1.588751 7 6 0 3.017731 -1.612466 -1.674468 8 6 0 3.564069 -1.927504 -2.907649 9 6 0 2.851244 -1.679650 -4.080722 10 6 0 1.585096 -1.113619 -4.007663 11 6 0 1.031688 -0.797059 -2.771055 12 1 0 0.043387 -0.355739 -2.730884 13 1 0 1.023393 -0.917133 -4.913148 14 1 0 3.282564 -1.928368 -5.042988 15 1 0 4.551948 -2.370002 -2.958424 16 1 0 3.569154 -1.804579 -0.763464 17 6 0 -0.818878 1.130715 2.111831 18 6 0 -0.002446 2.259615 2.206459 19 6 0 -0.484954 3.429248 2.779850 20 6 0 -1.789556 3.487660 3.264126 21 6 0 -2.605802 2.366104 3.179002 22 6 0 -2.118627 1.192408 2.610914 23 1 0 -2.755141 0.315278 2.559624 24 1 0 -3.618660 2.399141 3.562718 25 1 0 -2.163025 4.400513 3.712737 26 1 0 0.160059 4.296824 2.855022 27 1 0 1.018736 2.211123 1.848243 28 1 0 -0.942505 -0.974767 1.768602 29 1 0 -1.010867 -0.670322 -0.560194 30 1 0 -0.259933 0.923568 -0.479958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537330 0.000000 3 O 2.362058 1.462237 0.000000 4 N 2.330208 2.334504 1.391413 0.000000 5 C 1.510962 2.351273 2.198800 1.280760 0.000000 6 C 2.646247 3.785755 3.601014 2.401162 1.467170 7 C 3.914133 4.810251 4.245423 2.864983 2.498413 8 C 5.065851 6.111814 5.625095 4.248576 3.767465 9 C 5.285745 6.564828 6.364049 5.065039 4.269954 10 C 4.440087 5.867229 5.962594 4.823694 3.766859 11 C 3.048900 4.485595 4.675852 3.657101 2.486756 12 H 2.675940 4.205650 4.727766 3.978103 2.702785 13 H 5.056965 6.554127 6.820915 5.770036 4.630966 14 H 6.344143 7.643905 7.439872 6.127711 5.353399 15 H 6.018366 6.945678 6.294310 4.903154 4.635813 16 H 4.211917 4.781827 3.916200 2.549415 2.701758 17 C 2.582177 1.506454 2.434924 3.532961 3.603581 18 C 3.289110 2.526040 2.898116 3.854340 4.037430 19 C 4.546221 3.801998 4.240264 5.234058 5.396489 20 C 5.146328 4.303313 5.021150 6.141467 6.227738 21 C 4.730370 3.797468 4.769799 5.948047 5.960226 22 C 3.536865 2.512720 3.621844 4.773718 4.761351 23 H 3.684014 2.708889 3.924760 5.020025 4.939375 24 H 5.572267 4.659262 5.699566 6.893400 6.868217 25 H 6.194547 5.386811 6.072681 7.189569 7.278971 26 H 5.295556 4.668625 4.899931 5.773172 5.983947 27 H 3.250652 2.727194 2.637333 3.322132 3.611672 28 H 2.172343 1.094160 2.061084 2.912880 2.948490 29 H 1.090516 2.194680 3.204857 3.131462 2.178807 30 H 1.094037 2.202015 3.021338 3.004053 2.157202 6 7 8 9 10 6 C 0.000000 7 C 1.403441 0.000000 8 C 2.420177 1.385088 0.000000 9 C 2.802811 2.412942 1.394866 0.000000 10 C 2.424953 2.783000 2.405987 1.388834 0.000000 11 C 1.399112 2.410759 2.776602 2.409353 1.391284 12 H 2.156059 3.397366 3.859649 3.385095 2.140424 13 H 3.402829 3.866512 3.390857 2.148349 1.083522 14 H 3.886255 3.393650 2.153815 1.083445 2.148746 15 H 3.399467 2.139212 1.083646 2.151402 3.388453 16 H 2.148090 1.082083 2.147712 3.396351 3.865066 17 C 4.994953 6.048195 7.331992 7.727591 6.947254 18 C 5.321927 6.259079 7.510399 7.949214 7.246675 19 C 6.633524 7.584763 8.799831 9.181422 8.425740 20 C 7.516685 8.573856 9.801842 10.108655 9.243320 21 C 7.294610 8.426702 9.672109 9.942387 9.017774 22 C 6.124012 7.253550 8.513602 8.816254 7.927224 23 H 6.264624 7.414161 8.651795 8.916585 8.000541 24 H 8.189724 9.357499 10.591369 10.812880 9.835101 25 H 8.539917 9.592607 10.801523 11.083739 10.200913 26 H 7.121774 7.975104 9.139908 9.542813 8.854382 27 H 4.785394 5.570036 6.798931 7.324536 6.757685 28 H 4.297494 5.286290 6.563859 7.007423 6.306606 29 H 2.959414 4.284722 5.293495 5.322477 4.338269 30 H 3.013466 4.312934 5.352129 5.424175 4.472020 11 12 13 14 15 11 C 0.000000 12 H 1.083104 0.000000 13 H 2.145472 2.457204 0.000000 14 H 3.392342 4.279165 2.478570 0.000000 15 H 3.860245 4.943294 4.287479 2.480279 0.000000 16 H 3.388842 4.289628 4.948569 4.290896 2.470514 17 C 5.566281 5.138573 7.545726 8.796093 8.173633 18 C 5.931975 5.587444 7.863388 8.993607 8.297703 19 C 7.139638 6.706226 8.963725 10.202698 9.587987 20 C 7.920962 7.353335 9.704776 11.138577 10.641758 21 C 7.657682 7.025196 9.456933 10.987104 10.551402 22 C 6.545842 5.967065 8.422230 9.873921 9.391745 23 H 6.632759 6.022582 8.463951 9.964313 9.542177 24 H 8.482812 7.785202 10.216977 11.849574 11.490381 25 H 8.902836 8.307252 10.622453 12.098425 11.637660 26 H 7.639380 7.270647 9.395486 10.530035 9.875800 27 H 5.512462 5.339334 7.449994 8.351609 7.521592 28 H 4.953534 4.647639 6.965189 8.072071 7.381089 29 H 3.012640 2.433580 4.811168 6.333378 6.291688 30 H 3.142923 2.606779 4.968730 6.442365 6.335977 16 17 18 19 20 16 H 0.000000 17 C 6.011497 0.000000 18 C 6.172070 1.396399 0.000000 19 C 7.508916 2.416818 1.389113 0.000000 20 C 8.540788 2.797354 2.412575 1.392811 0.000000 21 C 8.430167 2.420358 2.781122 2.405742 1.389745 22 C 7.260800 1.393642 2.404317 2.775047 2.408974 23 H 7.452075 2.148156 3.388584 3.859930 3.390086 24 H 9.383591 3.398934 3.864700 3.390297 2.149337 25 H 9.560200 3.880877 3.394174 2.151640 1.083527 26 H 7.870356 3.396306 2.144123 1.083688 2.150142 27 H 5.426925 2.147925 1.083274 2.147744 3.394227 28 H 5.239754 2.136854 3.396565 4.541732 4.781981 29 H 4.722759 3.228051 4.154012 5.314034 5.702683 30 H 4.710103 2.659455 3.011338 4.117696 4.788786 21 22 23 24 25 21 C 0.000000 22 C 1.391986 0.000000 23 H 2.147514 1.084959 0.000000 24 H 1.083610 2.147611 2.468673 0.000000 25 H 2.149359 3.392333 4.285955 2.479287 0.000000 26 H 3.388603 3.858679 4.943517 4.287277 2.478536 27 H 3.864222 3.385631 4.282807 4.947748 4.288749 28 H 3.989636 2.605647 2.361266 4.665180 5.844909 29 H 5.073981 3.840940 3.707716 5.763730 6.730436 30 H 4.579519 3.616698 3.979338 5.459083 5.769713 26 27 28 29 30 26 H 0.000000 27 H 2.470036 0.000000 28 H 5.494145 3.742019 0.000000 29 H 6.140628 4.268792 2.349607 0.000000 30 H 4.762073 2.951832 3.020861 1.763753 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 6 0 0.037683 0.554823 0.648357 2 6 0 1.187013 -0.421499 0.947053 3 8 0 0.693593 -1.705818 0.451879 4 7 0 -0.671226 -1.618287 0.195684 5 6 0 -1.075672 -0.408251 0.307860 6 6 0 -2.474086 -0.037865 0.063242 7 6 0 -3.438848 -1.013516 -0.231693 8 6 0 -4.755082 -0.650656 -0.464777 9 6 0 -5.139352 0.689101 -0.409649 10 6 0 -4.193033 1.662936 -0.118128 11 6 0 -2.870104 1.302901 0.118312 12 1 0 -2.143947 2.074194 0.343959 13 1 0 -4.481531 2.706371 -0.073053 14 1 0 -6.170270 0.967970 -0.592118 15 1 0 -5.489310 -1.414962 -0.690684 16 1 0 -3.139191 -2.052437 -0.273550 17 6 0 2.514259 -0.094940 0.313664 18 6 0 2.723371 -0.287101 -1.053551 19 6 0 3.938125 0.056221 -1.633325 20 6 0 4.959031 0.597956 -0.856024 21 6 0 4.760260 0.786214 0.506488 22 6 0 3.545124 0.434852 1.087534 23 1 0 3.399881 0.570607 2.154123 24 1 0 5.552589 1.197220 1.120898 25 1 0 5.906373 0.863145 -1.310171 26 1 0 4.091982 -0.104510 -2.693925 27 1 0 1.938091 -0.726156 -1.656915 28 1 0 1.315890 -0.532404 2.027923 29 1 0 -0.198295 1.186556 1.505359 30 1 0 0.255452 1.211899 -0.198841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5219563 0.1978027 0.1914928 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 1064.1736960633 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= 1.44D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.79D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005833 0.000416 0.000042 Ang= 0.67 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) = -709.550872995 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 6 -0.000060606 -0.000082367 -0.000095660 2 6 0.000163090 -0.000072926 0.000001130 3 8 -0.000261120 0.000147797 0.000224131 4 7 0.000073571 -0.000070246 -0.000269252 5 6 -0.000027793 0.000059486 0.000132310 6 6 -0.000003782 -0.000005310 -0.000052697 7 6 -0.000032716 0.000004195 0.000049449 8 6 0.000055730 -0.000021432 -0.000016377 9 6 -0.000002860 -0.000004555 -0.000029524 10 6 -0.000002974 -0.000009847 -0.000065171 11 6 -0.000003245 0.000031910 0.000058519 12 1 0.000025869 -0.000017225 -0.000011166 13 1 0.000012227 -0.000005445 0.000029753 14 1 -0.000008098 0.000006674 0.000023949 15 1 -0.000031309 0.000010551 0.000004426 16 1 -0.000006449 -0.000001013 -0.000028973 17 6 0.000135602 0.000098569 -0.000010245 18 6 -0.000014680 -0.000173884 -0.000049818 19 6 -0.000096311 0.000113868 0.000066667 20 6 0.000148023 0.000101262 -0.000011138 21 6 -0.000059198 -0.000173817 -0.000041139 22 6 -0.000156817 0.000062659 0.000066782 23 1 0.000034659 0.000013627 0.000010442 24 1 0.000025932 0.000015394 -0.000004544 25 1 -0.000006260 -0.000030374 -0.000019313 26 1 -0.000005523 -0.000028482 -0.000007008 27 1 -0.000000299 0.000006166 0.000019506 28 1 0.000047904 0.000020751 -0.000003552 29 1 0.000031311 0.000039089 -0.000009153 30 1 0.000026122 -0.000035073 0.000037666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269252 RMS 0.000076260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235670 RMS 0.000034198 Search for a local minimum. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -6.31D-06 DEPred=-1.35D-06 R= 4.67D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 1.1724D+00 2.1909D-01 Trust test= 4.67D+00 RLast= 7.30D-02 DXMaxT set to 6.97D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00139 0.01615 0.01646 0.01963 Eigenvalues --- 0.02436 0.02777 0.02788 0.02792 0.02810 Eigenvalues --- 0.02818 0.02839 0.02842 0.02849 0.02851 Eigenvalues --- 0.02855 0.02855 0.02860 0.02861 0.02862 Eigenvalues --- 0.02869 0.02876 0.02919 0.04315 0.04679 Eigenvalues --- 0.05041 0.05860 0.07850 0.08409 0.09264 Eigenvalues --- 0.14700 0.15742 0.15906 0.15983 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16091 0.20957 0.21680 0.21998 0.22002 Eigenvalues --- 0.22030 0.22068 0.23442 0.24307 0.24993 Eigenvalues --- 0.25509 0.25725 0.28561 0.30120 0.31566 Eigenvalues --- 0.31873 0.31901 0.32049 0.32304 0.32879 Eigenvalues --- 0.33230 0.33243 0.33254 0.33267 0.33278 Eigenvalues --- 0.33292 0.33318 0.33383 0.33442 0.37103 Eigenvalues --- 0.43006 0.50269 0.50484 0.50660 0.51039 Eigenvalues --- 0.55719 0.55890 0.56516 0.56563 0.56672 Eigenvalues --- 0.56736 0.57000 0.59582 0.73269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.91377041D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20803 0.07589 -0.58952 -0.07374 0.37934 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00657588 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90513 0.00004 0.00015 -0.00003 0.00012 2.90525 R2 2.85530 -0.00008 -0.00037 0.00000 -0.00036 2.85494 R3 2.06078 -0.00004 -0.00029 0.00008 -0.00021 2.06056 R4 2.06743 -0.00005 -0.00009 0.00002 -0.00007 2.06736 R5 2.76323 -0.00016 -0.00084 -0.00022 -0.00106 2.76217 R6 2.84679 0.00001 -0.00004 0.00010 0.00006 2.84685 R7 2.06766 -0.00004 -0.00005 0.00002 -0.00003 2.06763 R8 2.62939 0.00024 0.00122 0.00016 0.00138 2.63077 R9 2.42029 -0.00007 -0.00023 0.00006 -0.00017 2.42011 R10 2.77255 0.00004 0.00064 -0.00027 0.00038 2.77292 R11 2.65212 -0.00002 -0.00025 0.00014 -0.00011 2.65201 R12 2.64394 -0.00002 -0.00035 0.00018 -0.00017 2.64377 R13 2.61744 0.00003 0.00001 0.00004 0.00006 2.61749 R14 2.04484 -0.00003 -0.00014 0.00004 -0.00009 2.04475 R15 2.63591 0.00001 -0.00000 0.00003 0.00003 2.63594 R16 2.04779 -0.00003 -0.00013 0.00002 -0.00011 2.04768 R17 2.62452 -0.00001 -0.00013 0.00008 -0.00005 2.62446 R18 2.04741 -0.00003 -0.00010 0.00002 -0.00008 2.04734 R19 2.62915 0.00004 0.00010 0.00001 0.00012 2.62926 R20 2.04756 -0.00003 -0.00013 0.00003 -0.00011 2.04745 R21 2.04677 -0.00003 -0.00012 0.00003 -0.00009 2.04668 R22 2.63881 -0.00010 -0.00047 0.00001 -0.00045 2.63836 R23 2.63360 0.00009 0.00036 0.00004 0.00041 2.63401 R24 2.62504 0.00008 0.00028 0.00009 0.00038 2.62542 R25 2.04709 -0.00001 -0.00011 0.00002 -0.00009 2.04700 R26 2.63203 -0.00008 -0.00041 0.00003 -0.00038 2.63165 R27 2.04787 -0.00003 -0.00012 0.00003 -0.00009 2.04778 R28 2.62624 0.00011 0.00032 0.00007 0.00040 2.62663 R29 2.04757 -0.00003 -0.00011 0.00001 -0.00010 2.04747 R30 2.63047 -0.00009 -0.00043 0.00003 -0.00041 2.63006 R31 2.04773 -0.00003 -0.00011 0.00003 -0.00008 2.04765 R32 2.05028 -0.00003 -0.00011 0.00002 -0.00009 2.05018 A1 1.76183 -0.00001 -0.00059 0.00004 -0.00052 1.76131 A2 1.95733 0.00003 0.00054 0.00005 0.00058 1.95792 A3 1.96391 -0.00002 -0.00054 0.00011 -0.00045 1.96346 A4 1.96805 -0.00000 0.00098 -0.00023 0.00075 1.96880 A5 1.93369 -0.00000 -0.00060 -0.00000 -0.00061 1.93308 A6 1.87938 -0.00000 0.00017 0.00003 0.00021 1.87958 A7 1.81288 0.00006 0.00003 0.00015 0.00021 1.81309 A8 2.02564 -0.00002 -0.00013 -0.00009 -0.00023 2.02540 A9 1.92236 -0.00001 -0.00063 0.00029 -0.00034 1.92202 A10 1.92337 -0.00005 0.00019 -0.00003 0.00015 1.92352 A11 1.86006 -0.00001 -0.00023 0.00026 0.00002 1.86009 A12 1.91085 0.00002 0.00071 -0.00051 0.00021 1.91106 A13 1.91568 -0.00008 -0.00040 -0.00030 -0.00068 1.91501 A14 1.93163 0.00000 -0.00063 0.00024 -0.00039 1.93125 A15 1.97061 0.00002 0.00041 -0.00023 0.00019 1.97080 A16 2.18828 -0.00001 0.00006 -0.00004 0.00001 2.18829 A17 2.12339 -0.00001 -0.00051 0.00030 -0.00022 2.12317 A18 2.11151 -0.00001 -0.00021 0.00009 -0.00013 2.11139 A19 2.10034 0.00002 -0.00000 0.00008 0.00007 2.10042 A20 2.07133 -0.00001 0.00022 -0.00016 0.00005 2.07138 A21 2.10191 0.00001 -0.00009 0.00009 -0.00000 2.10191 A22 2.07741 0.00001 0.00010 0.00001 0.00011 2.07752 A23 2.10386 -0.00002 -0.00001 -0.00010 -0.00011 2.10375 A24 2.10223 -0.00000 -0.00005 0.00002 -0.00004 2.10219 A25 2.08769 -0.00000 0.00013 -0.00010 0.00003 2.08772 A26 2.09327 0.00000 -0.00008 0.00008 0.00001 2.09327 A27 2.08756 -0.00001 0.00006 -0.00004 0.00002 2.08758 A28 2.09751 0.00000 -0.00008 0.00004 -0.00004 2.09747 A29 2.09811 0.00000 0.00003 0.00000 0.00003 2.09814 A30 2.09684 -0.00000 -0.00007 0.00003 -0.00005 2.09680 A31 2.09735 0.00001 0.00004 0.00003 0.00007 2.09742 A32 2.08899 -0.00000 0.00004 -0.00006 -0.00002 2.08897 A33 2.10649 0.00001 -0.00006 0.00007 0.00001 2.10651 A34 2.09538 0.00001 0.00008 0.00002 0.00010 2.09547 A35 2.08131 -0.00002 -0.00002 -0.00009 -0.00011 2.08120 A36 2.11037 -0.00002 0.00016 0.00000 0.00016 2.11053 A37 2.09513 0.00001 -0.00021 -0.00005 -0.00027 2.09486 A38 2.07742 0.00002 0.00005 0.00004 0.00009 2.07751 A39 2.10086 0.00000 0.00001 -0.00005 -0.00005 2.10082 A40 2.08582 0.00001 -0.00001 0.00001 0.00000 2.08583 A41 2.09628 -0.00001 0.00001 0.00003 0.00004 2.09632 A42 2.09923 -0.00001 -0.00003 0.00003 -0.00000 2.09923 A43 2.08975 -0.00001 -0.00011 -0.00006 -0.00017 2.08958 A44 2.09418 0.00002 0.00015 0.00003 0.00018 2.09436 A45 2.08863 0.00001 0.00003 -0.00001 0.00001 2.08864 A46 2.09687 0.00001 0.00013 0.00006 0.00019 2.09706 A47 2.09766 -0.00002 -0.00016 -0.00005 -0.00021 2.09745 A48 2.09429 -0.00000 0.00002 -0.00001 0.00001 2.09429 A49 2.09751 -0.00002 -0.00016 -0.00004 -0.00020 2.09731 A50 2.09135 0.00002 0.00015 0.00004 0.00019 2.09154 A51 2.10584 -0.00001 -0.00007 0.00000 -0.00007 2.10577 A52 2.08797 -0.00001 -0.00011 0.00001 -0.00010 2.08787 A53 2.08936 0.00002 0.00019 -0.00001 0.00017 2.08953 D1 0.21948 0.00001 0.00370 0.00021 0.00391 0.22339 D2 2.33327 -0.00001 0.00388 0.00023 0.00412 2.33739 D3 -1.76669 -0.00000 0.00422 -0.00029 0.00393 -1.76276 D4 2.31868 0.00002 0.00476 -0.00001 0.00475 2.32344 D5 -1.85071 -0.00000 0.00494 0.00001 0.00496 -1.84575 D6 0.33251 0.00000 0.00528 -0.00051 0.00477 0.33728 D7 -1.84244 0.00003 0.00498 0.00015 0.00512 -1.83731 D8 0.27135 0.00001 0.00516 0.00017 0.00533 0.27668 D9 2.45458 0.00001 0.00549 -0.00035 0.00514 2.45971 D10 -0.15891 0.00002 -0.00276 0.00043 -0.00233 -0.16124 D11 3.02819 0.00001 -0.00190 -0.00014 -0.00204 3.02615 D12 -2.25046 -0.00001 -0.00350 0.00045 -0.00305 -2.25351 D13 0.93664 -0.00002 -0.00264 -0.00012 -0.00276 0.93387 D14 1.92487 -0.00001 -0.00397 0.00057 -0.00340 1.92147 D15 -1.17122 -0.00001 -0.00312 -0.00000 -0.00311 -1.17433 D16 -0.22762 -0.00000 -0.00371 -0.00066 -0.00438 -0.23200 D17 -2.40862 0.00000 -0.00369 -0.00062 -0.00431 -2.41293 D18 1.80276 0.00001 -0.00450 -0.00015 -0.00465 1.79810 D19 -1.28593 -0.00002 -0.00876 -0.00001 -0.00878 -1.29470 D20 1.83028 -0.00002 -0.00895 -0.00024 -0.00920 1.82108 D21 0.76771 0.00002 -0.00866 0.00011 -0.00855 0.75916 D22 -2.39927 0.00002 -0.00885 -0.00013 -0.00897 -2.40824 D23 2.80817 -0.00001 -0.00841 0.00011 -0.00831 2.79986 D24 -0.35881 -0.00001 -0.00860 -0.00013 -0.00873 -0.36754 D25 0.13672 0.00002 0.00209 0.00097 0.00306 0.13979 D26 0.02286 -0.00002 0.00059 -0.00088 -0.00028 0.02258 D27 3.12086 -0.00001 -0.00021 -0.00034 -0.00055 3.12032 D28 -3.12827 0.00002 -0.00060 0.00111 0.00051 -3.12776 D29 0.01519 0.00002 -0.00022 0.00086 0.00064 0.01582 D30 0.06257 0.00002 0.00030 0.00051 0.00081 0.06338 D31 -3.07715 0.00001 0.00068 0.00025 0.00093 -3.07622 D32 -3.13808 -0.00000 0.00031 -0.00019 0.00012 -3.13796 D33 0.00419 -0.00000 0.00035 -0.00016 0.00019 0.00438 D34 0.00168 -0.00000 -0.00006 0.00006 -0.00001 0.00167 D35 -3.13924 0.00000 -0.00002 0.00009 0.00007 -3.13917 D36 3.13670 0.00000 -0.00030 0.00019 -0.00011 3.13659 D37 -0.00174 -0.00000 -0.00057 0.00030 -0.00027 -0.00201 D38 -0.00307 0.00000 0.00007 -0.00006 0.00001 -0.00305 D39 -3.14151 -0.00000 -0.00020 0.00006 -0.00014 3.14153 D40 0.00011 -0.00000 0.00008 -0.00005 0.00003 0.00014 D41 -3.14084 0.00000 0.00010 -0.00001 0.00010 -3.14074 D42 3.14102 -0.00000 0.00003 -0.00008 -0.00005 3.14097 D43 0.00007 -0.00000 0.00006 -0.00004 0.00002 0.00009 D44 -0.00055 0.00000 -0.00009 0.00005 -0.00005 -0.00060 D45 -3.14094 0.00000 -0.00011 0.00004 -0.00007 -3.14101 D46 3.14040 -0.00000 -0.00012 0.00000 -0.00012 3.14028 D47 -0.00000 -0.00000 -0.00013 -0.00000 -0.00013 -0.00013 D48 -0.00084 0.00000 0.00010 -0.00005 0.00005 -0.00078 D49 3.14152 0.00000 0.00002 -0.00001 0.00002 3.14154 D50 3.13956 0.00000 0.00012 -0.00005 0.00007 3.13963 D51 -0.00127 0.00000 0.00004 -0.00000 0.00003 -0.00124 D52 0.00267 -0.00000 -0.00009 0.00006 -0.00003 0.00264 D53 3.14114 0.00000 0.00018 -0.00006 0.00012 3.14126 D54 -3.13968 -0.00000 -0.00001 0.00002 0.00000 -3.13968 D55 -0.00121 0.00000 0.00026 -0.00010 0.00015 -0.00105 D56 3.10701 -0.00001 -0.00074 -0.00003 -0.00076 3.10625 D57 -0.05722 -0.00001 -0.00047 -0.00028 -0.00075 -0.05797 D58 -0.00945 -0.00001 -0.00055 0.00021 -0.00034 -0.00979 D59 3.10951 -0.00001 -0.00028 -0.00005 -0.00033 3.10918 D60 -3.10094 0.00001 0.00071 0.00008 0.00079 -3.10015 D61 0.04518 0.00001 0.00111 -0.00006 0.00105 0.04623 D62 0.01574 0.00001 0.00053 -0.00015 0.00038 0.01612 D63 -3.12132 0.00001 0.00093 -0.00029 0.00064 -3.12068 D64 -0.00192 0.00000 0.00004 -0.00001 0.00003 -0.00188 D65 3.13327 0.00000 0.00020 -0.00016 0.00004 3.13331 D66 -3.12074 0.00000 -0.00023 0.00025 0.00002 -3.12071 D67 0.01445 0.00000 -0.00007 0.00010 0.00003 0.01448 D68 0.00714 0.00000 0.00049 -0.00026 0.00024 0.00738 D69 3.13948 0.00000 0.00007 0.00012 0.00019 3.13967 D70 -3.12803 0.00000 0.00033 -0.00010 0.00023 -3.12780 D71 0.00431 0.00000 -0.00008 0.00027 0.00018 0.00449 D72 -0.00090 -0.00000 -0.00051 0.00031 -0.00019 -0.00110 D73 3.13021 -0.00000 -0.00023 0.00010 -0.00014 3.13008 D74 -3.13323 -0.00000 -0.00009 -0.00006 -0.00015 -3.13339 D75 -0.00212 -0.00000 0.00018 -0.00028 -0.00009 -0.00221 D76 -0.01065 -0.00000 -0.00000 -0.00011 -0.00011 -0.01077 D77 3.12640 -0.00000 -0.00040 0.00003 -0.00037 3.12603 D78 3.14138 -0.00000 -0.00027 0.00011 -0.00017 3.14121 D79 -0.00475 -0.00000 -0.00067 0.00025 -0.00043 -0.00518 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.030570 0.001800 NO RMS Displacement 0.006574 0.001200 NO Predicted change in Energy=-8.292234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215034 -0.090817 -0.079687 2 6 0 -0.317026 -0.126838 1.453896 3 8 0 1.047553 -0.417997 1.889385 4 7 0 1.808050 -0.838756 0.801880 5 6 0 1.153875 -0.694509 -0.289614 6 6 0 1.739925 -1.039628 -1.589848 7 6 0 3.017678 -1.613461 -1.676696 8 6 0 3.561820 -1.930862 -2.910276 9 6 0 2.847268 -1.684290 -4.082585 10 6 0 1.581672 -1.117245 -4.008370 11 6 0 1.030530 -0.798333 -2.771285 12 1 0 0.042606 -0.356365 -2.730276 13 1 0 1.018623 -0.921745 -4.913164 14 1 0 3.276877 -1.934786 -5.045108 15 1 0 4.549199 -2.374227 -2.961955 16 1 0 3.570453 -1.804637 -0.766373 17 6 0 -0.816319 1.132226 2.113416 18 6 0 -0.000452 2.260546 2.215962 19 6 0 -0.486647 3.429134 2.788852 20 6 0 -1.794225 3.486653 3.264551 21 6 0 -2.610094 2.365170 3.171769 22 6 0 -2.119424 1.192829 2.604422 23 1 0 -2.755369 0.315700 2.547401 24 1 0 -3.625349 2.397685 3.549021 25 1 0 -2.170749 4.398475 3.712581 26 1 0 0.158087 4.296307 2.870141 27 1 0 1.023025 2.212649 1.864420 28 1 0 -0.933099 -0.973852 1.770400 29 1 0 -1.008333 -0.665515 -0.558619 30 1 0 -0.255059 0.927270 -0.478100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537392 0.000000 3 O 2.361867 1.461677 0.000000 4 N 2.330116 2.334074 1.392143 0.000000 5 C 1.510769 2.350665 2.199045 1.280668 0.000000 6 C 2.646260 3.785315 3.601509 2.401115 1.467369 7 C 3.913989 4.809460 4.245876 2.864735 2.498446 8 C 5.065829 6.111133 5.625571 4.248353 3.767577 9 C 5.285835 6.564376 6.364504 5.064870 4.270115 10 C 4.440299 5.867053 5.963032 4.823620 3.767076 11 C 3.049051 4.485417 4.676195 3.657005 2.486903 12 H 2.676288 4.205866 4.728106 3.978143 2.702978 13 H 5.057159 6.554029 6.821238 5.769906 4.631107 14 H 6.344216 7.643420 7.440278 6.127480 5.353518 15 H 6.018252 6.944829 6.294750 4.902859 4.635848 16 H 4.211725 4.780910 3.916740 2.549198 2.701765 17 C 2.582069 1.506487 2.434625 3.534433 3.604606 18 C 3.293168 2.525978 2.894747 3.856940 4.042614 19 C 4.548884 3.802081 4.238304 5.237230 5.401175 20 C 5.145489 4.303243 5.021262 6.144127 6.229406 21 C 4.726537 3.797282 4.771677 5.949917 5.959049 22 C 3.532547 2.512741 3.624331 4.775097 4.759409 23 H 3.676975 2.708710 3.928551 5.020399 4.934710 24 H 5.566903 4.659160 5.702497 6.895155 6.865695 25 H 6.193533 5.386687 6.072883 7.192469 7.280739 26 H 5.299769 4.668585 4.896702 5.776586 5.990316 27 H 3.258573 2.727172 2.630879 3.325106 3.620573 28 H 2.172139 1.094145 2.060609 2.910357 2.945700 29 H 1.090403 2.195061 3.206347 3.132569 2.179071 30 H 1.094000 2.201725 3.018531 3.002269 2.156569 6 7 8 9 10 6 C 0.000000 7 C 1.403381 0.000000 8 C 2.420151 1.385118 0.000000 9 C 2.802773 2.412956 1.394881 0.000000 10 C 2.424937 2.782992 2.405987 1.388806 0.000000 11 C 1.399021 2.410667 2.776576 2.409350 1.391345 12 H 2.155995 3.397259 3.859573 3.385004 2.140370 13 H 3.402735 3.866447 3.390830 2.148320 1.083465 14 H 3.886175 3.393617 2.153769 1.083403 2.148702 15 H 3.399391 2.139209 1.083587 2.151370 3.388393 16 H 2.148065 1.082034 2.147632 3.396283 3.865010 17 C 4.996549 6.050065 7.334037 7.729494 6.948867 18 C 5.329564 6.266564 7.519042 7.958828 7.256369 19 C 6.640819 7.592706 8.809069 9.191232 8.435030 20 C 7.519483 8.577965 9.806384 10.112493 9.245969 21 C 7.293032 8.426680 9.671591 9.940150 9.014017 22 C 6.121302 7.252107 8.511514 8.812600 7.922346 23 H 6.257908 7.408963 8.645239 8.907650 7.990080 24 H 8.185918 9.355598 10.588401 10.807345 9.827612 25 H 8.542955 9.597262 10.806714 11.088063 10.203769 26 H 7.132034 7.986009 9.152936 9.557177 8.868317 27 H 4.798252 5.581869 6.812627 7.340359 6.774212 28 H 4.294258 5.282065 6.559641 7.003809 6.303873 29 H 2.959107 4.284561 5.293174 5.321833 4.337392 30 H 3.014072 4.313091 5.352846 5.425587 4.473972 11 12 13 14 15 11 C 0.000000 12 H 1.083056 0.000000 13 H 2.145465 2.457085 0.000000 14 H 3.392326 4.279062 2.478583 0.000000 15 H 3.860160 4.943159 4.287410 2.480209 0.000000 16 H 3.388736 4.289535 4.948455 4.290769 2.470416 17 C 5.567604 5.139554 7.547096 8.798028 8.175782 18 C 5.940732 5.596011 7.873368 9.003601 8.306099 19 C 7.147617 6.713485 8.973129 10.213065 9.597423 20 C 7.922857 7.353957 9.706756 11.142644 10.646987 21 C 7.653874 7.019808 9.451854 10.984677 10.551774 22 C 6.541037 5.960988 8.416226 9.870023 9.390367 23 H 6.622878 6.011174 8.451883 9.954842 9.536532 24 H 8.475730 7.776134 10.207530 11.843568 11.488568 25 H 8.904803 8.307697 10.624515 12.103055 11.643737 26 H 7.651287 7.281851 9.410017 10.545356 9.888945 27 H 5.527733 5.354650 7.467268 8.367954 7.534404 28 H 4.951116 4.646437 6.962900 8.068361 7.376438 29 H 3.011726 2.432312 4.810018 6.332666 6.291414 30 H 3.144700 2.609333 4.971008 6.443873 6.336428 16 17 18 19 20 16 H 0.000000 17 C 6.013496 0.000000 18 C 6.178301 1.396159 0.000000 19 C 7.516119 2.416750 1.389311 0.000000 20 C 8.545518 2.797272 2.412571 1.392608 0.000000 21 C 8.431810 2.420307 2.781141 2.405758 1.389955 22 C 7.260976 1.393859 2.404364 2.775075 2.408974 23 H 7.449360 2.148249 3.388487 3.859905 3.390139 24 H 9.384120 3.398970 3.864678 3.390162 2.149369 25 H 9.565617 3.880745 3.394229 2.151533 1.083476 26 H 7.879721 3.396101 2.144156 1.083641 2.150028 27 H 5.435904 2.147673 1.083227 2.147910 3.394164 28 H 5.235208 2.137022 3.395539 4.541238 4.782272 29 H 4.722928 3.226223 4.156436 5.314496 5.698662 30 H 4.709667 2.659507 3.016690 4.121400 4.788206 21 22 23 24 25 21 C 0.000000 22 C 1.391770 0.000000 23 H 2.147386 1.084911 0.000000 24 H 1.083568 2.147500 2.468759 0.000000 25 H 2.149379 3.392170 4.285845 2.479067 0.000000 26 H 3.388671 3.858658 4.943441 4.287194 2.478633 27 H 3.864191 3.385649 4.282655 4.947676 4.288790 28 H 3.990640 2.607195 2.363756 4.666794 5.845146 29 H 5.066210 3.833118 3.696252 5.753666 6.725946 30 H 4.575510 3.612246 3.972307 5.453318 5.768963 26 27 28 29 30 26 H 0.000000 27 H 2.470065 0.000000 28 H 5.493149 3.740193 0.000000 29 H 6.143013 4.275671 2.350545 0.000000 30 H 4.767789 2.961942 3.021548 1.763765 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 6 0 0.037915 0.560289 0.638002 2 6 0 1.186037 -0.414246 0.947309 3 8 0 0.693374 -1.701967 0.461965 4 7 0 -0.672658 -1.616683 0.207514 5 6 0 -1.076227 -0.405491 0.308789 6 6 0 -2.475069 -0.036904 0.062705 7 6 0 -3.440635 -1.015153 -0.220475 8 6 0 -4.757133 -0.654210 -0.455218 9 6 0 -5.140753 0.686232 -0.413468 10 6 0 -4.193597 1.662635 -0.133619 11 6 0 -2.870389 1.304453 0.104429 12 1 0 -2.143668 2.077756 0.320969 13 1 0 -4.481513 2.706570 -0.098954 14 1 0 -6.171806 0.963583 -0.597231 15 1 0 -5.492018 -1.420480 -0.671863 16 1 0 -3.141582 -2.054563 -0.251931 17 6 0 2.514827 -0.093279 0.314221 18 6 0 2.730369 -0.306191 -1.048669 19 6 0 3.946316 0.032974 -1.628865 20 6 0 4.961599 0.591050 -0.856136 21 6 0 4.756439 0.799781 0.502655 22 6 0 3.540527 0.452663 1.084110 23 1 0 3.390315 0.604070 2.147851 24 1 0 5.544664 1.223587 1.113565 25 1 0 5.909718 0.853147 -1.310333 26 1 0 4.105087 -0.143925 -2.686114 27 1 0 1.949428 -0.757964 -1.648179 28 1 0 1.312181 -0.516049 2.029380 29 1 0 -0.196817 1.202691 1.487236 30 1 0 0.256272 1.206472 -0.217336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5231555 0.1977367 0.1913510 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 1064.1175005566 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= 1.45D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.78D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.005175 0.000190 -0.000009 Ang= 0.59 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) = -709.550873366 A.U. after 10 cycles NFock= 10 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 6 -0.000006486 0.000024614 0.000020855 2 6 0.000079238 -0.000035290 0.000001443 3 8 -0.000073297 0.000012041 -0.000035146 4 7 0.000050809 0.000023537 0.000004024 5 6 0.000014910 -0.000039548 -0.000039832 6 6 -0.000026504 0.000015805 0.000070391 7 6 0.000010536 -0.000023036 -0.000008861 8 6 -0.000002109 0.000001383 -0.000004252 9 6 0.000010310 -0.000005207 -0.000001129 10 6 -0.000006373 0.000004747 0.000008615 11 6 -0.000005236 0.000008855 -0.000027396 12 1 -0.000002709 0.000003243 -0.000000584 13 1 -0.000004716 -0.000000265 -0.000002042 14 1 -0.000000076 -0.000002177 -0.000003361 15 1 0.000004657 -0.000001525 0.000004123 16 1 0.000003075 -0.000000025 0.000004202 17 6 0.000004486 0.000019351 0.000019037 18 6 0.000001574 -0.000018779 -0.000022085 19 6 -0.000028449 0.000019335 0.000011430 20 6 0.000028131 0.000017297 0.000000743 21 6 -0.000010729 -0.000023218 -0.000016303 22 6 -0.000010593 0.000004376 0.000009415 23 1 -0.000001428 -0.000005416 -0.000001060 24 1 -0.000001847 0.000001696 0.000006318 25 1 -0.000005282 0.000003037 -0.000001582 26 1 0.000005074 0.000003418 -0.000000473 27 1 0.000005119 -0.000002146 0.000004512 28 1 -0.000022804 -0.000004184 0.000000466 29 1 -0.000001854 -0.000008406 -0.000000682 30 1 -0.000007426 0.000006488 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079238 RMS 0.000019960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053898 RMS 0.000009442 Search for a local minimum. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -3.71D-07 DEPred=-8.29D-07 R= 4.47D-01 Trust test= 4.47D-01 RLast= 2.81D-02 DXMaxT set to 6.97D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00115 0.01574 0.01642 0.01950 Eigenvalues --- 0.02298 0.02775 0.02790 0.02805 0.02813 Eigenvalues --- 0.02821 0.02839 0.02845 0.02850 0.02852 Eigenvalues --- 0.02855 0.02856 0.02860 0.02862 0.02863 Eigenvalues --- 0.02870 0.02877 0.02909 0.04424 0.04710 Eigenvalues --- 0.05109 0.05878 0.07856 0.08508 0.09229 Eigenvalues --- 0.14601 0.15788 0.15872 0.15988 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16081 0.21527 0.21977 0.22000 0.22017 Eigenvalues --- 0.22070 0.22124 0.23348 0.24268 0.24875 Eigenvalues --- 0.25068 0.25697 0.27558 0.30057 0.31500 Eigenvalues --- 0.31819 0.32035 0.32079 0.32464 0.33230 Eigenvalues --- 0.33239 0.33250 0.33262 0.33274 0.33281 Eigenvalues --- 0.33316 0.33378 0.33382 0.34339 0.36583 Eigenvalues --- 0.45239 0.50268 0.50491 0.50652 0.51064 Eigenvalues --- 0.54519 0.55726 0.56513 0.56571 0.56675 Eigenvalues --- 0.56743 0.57000 0.59927 0.73133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.70639509D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98430 0.16709 -0.19307 0.05502 -0.01021 RFO-DIIS coefs: -0.00314 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198216 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90525 -0.00002 0.00001 -0.00009 -0.00007 2.90518 R2 2.85494 0.00002 -0.00006 0.00008 0.00002 2.85496 R3 2.06056 0.00001 -0.00005 0.00004 -0.00002 2.06055 R4 2.06736 0.00001 0.00003 0.00000 0.00003 2.06739 R5 2.76217 -0.00005 -0.00020 -0.00010 -0.00030 2.76187 R6 2.84685 0.00002 -0.00005 0.00007 0.00003 2.84688 R7 2.06763 0.00002 0.00003 0.00003 0.00007 2.06770 R8 2.63077 0.00001 0.00028 -0.00006 0.00021 2.63098 R9 2.42011 0.00001 -0.00006 0.00006 0.00000 2.42012 R10 2.77292 -0.00004 0.00027 -0.00024 0.00002 2.77295 R11 2.65201 0.00002 -0.00007 0.00009 0.00001 2.65202 R12 2.64377 0.00003 -0.00011 0.00012 0.00001 2.64377 R13 2.61749 0.00000 -0.00001 0.00001 0.00000 2.61750 R14 2.04475 0.00000 -0.00001 0.00002 0.00000 2.04475 R15 2.63594 0.00000 0.00001 -0.00000 0.00001 2.63595 R16 2.04768 0.00000 -0.00001 0.00001 0.00000 2.04769 R17 2.62446 0.00001 -0.00004 0.00005 0.00000 2.62447 R18 2.04734 0.00000 -0.00000 0.00001 0.00000 2.04734 R19 2.62926 -0.00000 0.00003 -0.00002 0.00001 2.62927 R20 2.04745 0.00000 -0.00001 0.00001 0.00000 2.04746 R21 2.04668 0.00000 -0.00001 0.00001 0.00000 2.04668 R22 2.63836 -0.00000 -0.00013 0.00007 -0.00006 2.63830 R23 2.63401 0.00001 0.00010 -0.00004 0.00006 2.63407 R24 2.62542 0.00003 0.00008 -0.00000 0.00007 2.62549 R25 2.04700 0.00000 -0.00001 0.00001 0.00000 2.04700 R26 2.63165 -0.00001 -0.00011 0.00004 -0.00007 2.63158 R27 2.04778 0.00001 -0.00001 0.00002 0.00001 2.04779 R28 2.62663 0.00002 0.00008 -0.00001 0.00008 2.62671 R29 2.04747 0.00000 -0.00000 0.00001 0.00000 2.04747 R30 2.63006 -0.00000 -0.00012 0.00006 -0.00006 2.63000 R31 2.04765 0.00000 -0.00001 0.00001 0.00000 2.04765 R32 2.05018 0.00001 -0.00001 0.00002 0.00001 2.05019 A1 1.76131 0.00000 -0.00020 0.00003 -0.00017 1.76114 A2 1.95792 -0.00001 0.00002 -0.00004 -0.00002 1.95789 A3 1.96346 0.00000 -0.00008 0.00010 0.00003 1.96349 A4 1.96880 -0.00001 0.00037 -0.00022 0.00015 1.96895 A5 1.93308 0.00001 -0.00016 0.00012 -0.00003 1.93305 A6 1.87958 0.00000 0.00004 0.00000 0.00005 1.87963 A7 1.81309 -0.00000 -0.00009 0.00002 -0.00007 1.81302 A8 2.02540 -0.00001 -0.00002 0.00004 0.00002 2.02542 A9 1.92202 0.00000 -0.00025 0.00010 -0.00015 1.92187 A10 1.92352 0.00001 0.00012 -0.00004 0.00008 1.92361 A11 1.86009 0.00001 0.00014 0.00003 0.00017 1.86026 A12 1.91106 -0.00001 0.00011 -0.00014 -0.00003 1.91103 A13 1.91501 0.00003 -0.00006 -0.00002 -0.00009 1.91492 A14 1.93125 -0.00003 -0.00025 0.00009 -0.00017 1.93108 A15 1.97080 -0.00000 0.00012 -0.00016 -0.00004 1.97076 A16 2.18829 -0.00001 0.00003 -0.00000 0.00003 2.18832 A17 2.12317 0.00001 -0.00017 0.00017 -0.00001 2.12316 A18 2.11139 0.00001 -0.00007 0.00007 0.00000 2.11139 A19 2.10042 -0.00000 -0.00003 0.00003 -0.00000 2.10041 A20 2.07138 -0.00001 0.00010 -0.00010 0.00000 2.07138 A21 2.10191 0.00000 -0.00005 0.00005 -0.00000 2.10191 A22 2.07752 -0.00000 0.00003 -0.00002 0.00001 2.07752 A23 2.10375 -0.00000 0.00002 -0.00003 -0.00000 2.10375 A24 2.10219 0.00000 -0.00002 0.00002 -0.00000 2.10219 A25 2.08772 -0.00001 0.00004 -0.00006 -0.00001 2.08770 A26 2.09327 0.00000 -0.00003 0.00004 0.00001 2.09329 A27 2.08758 -0.00000 0.00003 -0.00003 -0.00000 2.08758 A28 2.09747 0.00000 -0.00003 0.00003 -0.00000 2.09747 A29 2.09814 -0.00000 0.00000 -0.00000 0.00000 2.09814 A30 2.09680 0.00000 -0.00003 0.00003 0.00000 2.09680 A31 2.09742 0.00000 0.00001 0.00000 0.00001 2.09743 A32 2.08897 -0.00000 0.00001 -0.00003 -0.00002 2.08895 A33 2.10651 0.00000 -0.00004 0.00003 -0.00001 2.10650 A34 2.09547 0.00000 0.00003 -0.00002 0.00001 2.09549 A35 2.08120 -0.00000 0.00001 -0.00002 -0.00001 2.08119 A36 2.11053 0.00000 0.00005 -0.00002 0.00003 2.11056 A37 2.09486 -0.00001 -0.00006 0.00001 -0.00005 2.09481 A38 2.07751 0.00000 0.00001 0.00001 0.00002 2.07753 A39 2.10082 -0.00000 -0.00000 -0.00001 -0.00001 2.10081 A40 2.08583 0.00000 -0.00001 0.00001 -0.00000 2.08582 A41 2.09632 0.00000 0.00002 -0.00000 0.00001 2.09633 A42 2.09923 -0.00000 0.00000 -0.00000 0.00000 2.09923 A43 2.08958 -0.00000 -0.00003 0.00000 -0.00003 2.08955 A44 2.09436 0.00000 0.00003 0.00000 0.00003 2.09439 A45 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A46 2.09706 0.00000 0.00004 -0.00001 0.00003 2.09709 A47 2.09745 -0.00000 -0.00004 0.00001 -0.00003 2.09741 A48 2.09429 0.00000 0.00000 0.00000 0.00000 2.09430 A49 2.09731 -0.00000 -0.00005 0.00001 -0.00004 2.09726 A50 2.09154 0.00000 0.00005 -0.00001 0.00004 2.09157 A51 2.10577 -0.00000 -0.00001 -0.00000 -0.00001 2.10576 A52 2.08787 -0.00000 -0.00005 0.00003 -0.00002 2.08785 A53 2.08953 0.00000 0.00006 -0.00002 0.00004 2.08957 D1 0.22339 0.00001 0.00165 0.00016 0.00181 0.22521 D2 2.33739 0.00001 0.00173 0.00014 0.00187 2.33926 D3 -1.76276 0.00000 0.00165 0.00006 0.00171 -1.76105 D4 2.32344 -0.00000 0.00197 -0.00010 0.00188 2.32531 D5 -1.84575 0.00000 0.00205 -0.00011 0.00194 -1.84381 D6 0.33728 -0.00001 0.00197 -0.00019 0.00178 0.33906 D7 -1.83731 -0.00000 0.00199 -0.00005 0.00194 -1.83538 D8 0.27668 0.00000 0.00207 -0.00006 0.00200 0.27868 D9 2.45971 -0.00001 0.00198 -0.00015 0.00184 2.46155 D10 -0.16124 -0.00001 -0.00122 -0.00022 -0.00143 -0.16267 D11 3.02615 -0.00001 -0.00083 -0.00033 -0.00115 3.02499 D12 -2.25351 -0.00000 -0.00129 -0.00009 -0.00137 -2.25488 D13 0.93387 0.00000 -0.00090 -0.00020 -0.00109 0.93278 D14 1.92147 -0.00000 -0.00148 -0.00003 -0.00151 1.91997 D15 -1.17433 -0.00000 -0.00109 -0.00014 -0.00123 -1.17556 D16 -0.23200 -0.00000 -0.00170 -0.00005 -0.00176 -0.23375 D17 -2.41293 -0.00000 -0.00169 -0.00009 -0.00178 -2.41471 D18 1.79810 -0.00000 -0.00197 0.00009 -0.00189 1.79622 D19 -1.29470 0.00000 -0.00063 0.00005 -0.00058 -1.29529 D20 1.82108 -0.00000 -0.00081 -0.00001 -0.00082 1.82026 D21 0.75916 -0.00000 -0.00067 0.00007 -0.00060 0.75856 D22 -2.40824 -0.00001 -0.00085 0.00001 -0.00084 -2.40908 D23 2.79986 0.00001 -0.00036 0.00000 -0.00036 2.79950 D24 -0.36754 0.00000 -0.00055 -0.00006 -0.00060 -0.36814 D25 0.13979 -0.00000 0.00100 -0.00009 0.00090 0.14069 D26 0.02258 0.00001 0.00021 0.00020 0.00041 0.02299 D27 3.12032 0.00001 -0.00015 0.00030 0.00015 3.12046 D28 -3.12776 0.00002 -0.00028 0.00067 0.00040 -3.12737 D29 0.01582 0.00001 -0.00015 0.00053 0.00038 0.01620 D30 0.06338 0.00002 0.00014 0.00056 0.00070 0.06408 D31 -3.07622 0.00002 0.00026 0.00042 0.00068 -3.07554 D32 -3.13796 -0.00000 0.00013 -0.00013 -0.00001 -3.13797 D33 0.00438 -0.00000 0.00012 -0.00011 0.00000 0.00438 D34 0.00167 0.00000 0.00000 0.00001 0.00001 0.00168 D35 -3.13917 0.00000 -0.00000 0.00002 0.00002 -3.13915 D36 3.13659 0.00000 -0.00014 0.00013 -0.00001 3.13658 D37 -0.00201 0.00000 -0.00018 0.00020 0.00002 -0.00199 D38 -0.00305 -0.00000 -0.00002 -0.00001 -0.00002 -0.00308 D39 3.14153 0.00000 -0.00006 0.00006 -0.00000 3.14153 D40 0.00014 -0.00000 0.00002 -0.00002 0.00000 0.00014 D41 -3.14074 0.00000 0.00002 0.00000 0.00002 -3.14072 D42 3.14097 -0.00000 0.00003 -0.00004 -0.00001 3.14096 D43 0.00009 -0.00000 0.00002 -0.00002 0.00001 0.00010 D44 -0.00060 0.00000 -0.00003 0.00004 0.00000 -0.00059 D45 -3.14101 0.00000 -0.00004 0.00005 0.00001 -3.14100 D46 3.14028 -0.00000 -0.00003 0.00001 -0.00002 3.14026 D47 -0.00013 0.00000 -0.00003 0.00003 -0.00001 -0.00014 D48 -0.00078 -0.00000 0.00002 -0.00004 -0.00002 -0.00080 D49 3.14154 0.00000 0.00000 0.00000 0.00001 3.14154 D50 3.13963 -0.00000 0.00002 -0.00005 -0.00002 3.13961 D51 -0.00124 -0.00000 0.00001 -0.00001 -0.00000 -0.00124 D52 0.00264 0.00000 0.00001 0.00002 0.00003 0.00267 D53 3.14126 -0.00000 0.00005 -0.00004 0.00000 3.14126 D54 -3.13968 -0.00000 0.00002 -0.00002 0.00001 -3.13967 D55 -0.00105 -0.00000 0.00007 -0.00008 -0.00002 -0.00107 D56 3.10625 -0.00000 -0.00024 0.00000 -0.00024 3.10601 D57 -0.05797 -0.00001 -0.00027 -0.00004 -0.00031 -0.05828 D58 -0.00979 -0.00000 -0.00006 0.00006 0.00000 -0.00979 D59 3.10918 -0.00000 -0.00009 0.00002 -0.00007 3.10911 D60 -3.10015 0.00001 0.00026 0.00002 0.00028 -3.09987 D61 0.04623 0.00000 0.00039 -0.00013 0.00025 0.04649 D62 0.01612 0.00000 0.00008 -0.00004 0.00005 0.01617 D63 -3.12068 -0.00000 0.00021 -0.00019 0.00002 -3.12066 D64 -0.00188 -0.00000 -0.00003 -0.00001 -0.00004 -0.00192 D65 3.13331 -0.00000 -0.00002 -0.00004 -0.00006 3.13326 D66 -3.12071 0.00000 0.00000 0.00003 0.00003 -3.12068 D67 0.01448 0.00000 0.00001 0.00000 0.00001 0.01450 D68 0.00738 0.00000 0.00010 -0.00007 0.00002 0.00740 D69 3.13967 0.00000 0.00002 0.00002 0.00004 3.13971 D70 -3.12780 0.00000 0.00009 -0.00004 0.00004 -3.12775 D71 0.00449 0.00000 0.00001 0.00005 0.00006 0.00455 D72 -0.00110 0.00000 -0.00007 0.00010 0.00002 -0.00107 D73 3.13008 -0.00000 -0.00004 -0.00001 -0.00005 3.13003 D74 -3.13339 -0.00000 0.00000 0.00001 0.00001 -3.13338 D75 -0.00221 -0.00000 0.00004 -0.00010 -0.00006 -0.00227 D76 -0.01077 -0.00000 -0.00002 -0.00004 -0.00006 -0.01083 D77 3.12603 0.00000 -0.00014 0.00011 -0.00003 3.12600 D78 3.14121 0.00000 -0.00005 0.00006 0.00001 3.14122 D79 -0.00518 0.00000 -0.00018 0.00022 0.00004 -0.00514 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007028 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-8.042080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213381 -0.088526 -0.079913 2 6 0 -0.315323 -0.125379 1.453614 3 8 0 1.049395 -0.415526 1.888805 4 7 0 1.809539 -0.837281 0.801294 5 6 0 1.154991 -0.693396 -0.290027 6 6 0 1.740347 -1.039651 -1.590285 7 6 0 3.017436 -1.614960 -1.677229 8 6 0 3.560923 -1.933431 -2.910824 9 6 0 2.846366 -1.686484 -4.083054 10 6 0 1.581427 -1.117979 -4.008743 11 6 0 1.030931 -0.798001 -2.771641 12 1 0 0.043515 -0.354904 -2.730568 13 1 0 1.018369 -0.922175 -4.913467 14 1 0 3.275456 -1.937829 -5.045590 15 1 0 4.547784 -2.377946 -2.962564 16 1 0 3.570215 -1.806437 -0.766969 17 6 0 -0.815794 1.132901 2.113773 18 6 0 -0.000800 2.261703 2.217501 19 6 0 -0.488219 3.429658 2.790737 20 6 0 -1.796141 3.486002 3.265527 21 6 0 -2.611187 2.363972 3.171541 22 6 0 -2.119307 1.192302 2.603933 23 1 0 -2.754567 0.314734 2.545985 24 1 0 -3.626714 2.395600 3.548142 25 1 0 -2.173655 4.397303 3.713787 26 1 0 0.155897 4.297205 2.872986 27 1 0 1.022968 2.214690 1.866684 28 1 0 -0.930777 -0.973096 1.769561 29 1 0 -1.007283 -0.662142 -0.559125 30 1 0 -0.252349 0.929853 -0.477732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537353 0.000000 3 O 2.361648 1.461517 0.000000 4 N 2.330099 2.333959 1.392256 0.000000 5 C 1.510780 2.350479 2.199016 1.280671 0.000000 6 C 2.646302 3.785102 3.601529 2.401123 1.467381 7 C 3.914026 4.809190 4.245989 2.864764 2.498462 8 C 5.065876 6.110863 5.625677 4.248377 3.767595 9 C 5.285892 6.564146 6.364553 5.064880 4.270132 10 C 4.440361 5.866878 5.963016 4.823616 3.767089 11 C 3.049109 4.485264 4.676150 3.656998 2.486913 12 H 2.676364 4.205809 4.728010 3.978138 2.702998 13 H 5.057215 6.553880 6.821185 5.769892 4.631113 14 H 6.344277 7.643188 7.440335 6.127492 5.353537 15 H 6.018290 6.944530 6.294887 4.902883 4.635861 16 H 4.211753 4.780623 3.916925 2.549253 2.701785 17 C 2.582061 1.506502 2.434577 3.535051 3.605219 18 C 3.293460 2.525986 2.894565 3.858325 4.044275 19 C 4.549042 3.802115 4.238299 5.238735 5.402853 20 C 5.145323 4.303245 5.021390 6.145254 6.230451 21 C 4.726116 3.797253 4.771884 5.950538 5.959366 22 C 3.532153 2.512742 3.624526 4.775411 4.759400 23 H 3.676355 2.708668 3.928777 5.020174 4.933957 24 H 5.566373 4.659151 5.702791 6.895617 6.865722 25 H 6.193342 5.386690 6.073050 7.193700 7.281870 26 H 5.300058 4.668609 4.896609 5.778355 5.992407 27 H 3.259234 2.727191 2.630442 3.326902 3.622955 28 H 2.172021 1.094180 2.060627 2.909522 2.944582 29 H 1.090394 2.195003 3.206727 3.133033 2.179178 30 H 1.094018 2.201721 3.017463 3.001675 2.156566 6 7 8 9 10 6 C 0.000000 7 C 1.403387 0.000000 8 C 2.420157 1.385120 0.000000 9 C 2.802779 2.412960 1.394883 0.000000 10 C 2.424939 2.782996 2.405991 1.388809 0.000000 11 C 1.399023 2.410676 2.776586 2.409359 1.391349 12 H 2.156007 3.397275 3.859586 3.385011 2.140371 13 H 3.402733 3.866453 3.390841 2.148331 1.083467 14 H 3.886182 3.393622 2.153773 1.083405 2.148707 15 H 3.399394 2.139205 1.083589 2.151381 3.388404 16 H 2.148075 1.082036 2.147633 3.396288 3.865016 17 C 4.997388 6.051122 7.335162 7.730524 6.949699 18 C 5.331957 6.269544 7.522282 7.961880 7.258912 19 C 6.643386 7.596085 8.812835 9.194747 8.437852 20 C 7.521117 8.580278 9.808960 10.114797 9.247681 21 C 7.293524 8.427566 9.672527 9.940836 9.014348 22 C 6.121275 7.252255 8.511625 8.812554 7.922141 23 H 6.256784 7.407785 8.643866 8.906148 7.988615 24 H 8.185947 9.355951 10.588715 10.807374 9.827333 25 H 8.544768 9.599884 10.809673 11.090708 10.205706 26 H 7.135356 7.990404 9.157919 9.561885 8.872121 27 H 4.801667 5.586004 6.817089 7.344612 6.777846 28 H 4.292773 5.280221 6.557714 7.002059 6.302456 29 H 2.958931 4.284434 5.292935 5.321462 4.336942 30 H 3.014559 4.313510 5.353446 5.426381 4.474862 11 12 13 14 15 11 C 0.000000 12 H 1.083057 0.000000 13 H 2.145460 2.457068 0.000000 14 H 3.392336 4.279068 2.478598 0.000000 15 H 3.860172 4.943173 4.287430 2.480225 0.000000 16 H 3.388748 4.289556 4.948463 4.290774 2.470405 17 C 5.568306 5.140001 7.547820 8.799101 8.176992 18 C 5.942877 5.597498 7.875690 9.006798 8.309574 19 C 7.149892 6.714943 8.975691 10.216808 9.601565 20 C 7.924166 7.354594 9.708215 11.145120 10.649901 21 C 7.654052 7.019589 9.451974 10.985413 10.552909 22 C 6.540803 5.960583 8.415898 9.869974 9.390562 23 H 6.621580 6.009966 8.450350 9.953252 9.535143 24 H 8.475400 7.775478 10.207021 11.843597 11.489058 25 H 8.906252 8.308370 10.626165 12.105923 11.647119 26 H 7.654320 7.283856 9.413535 10.550409 9.894440 27 H 5.530861 5.356946 7.470636 8.372374 7.539116 28 H 4.949896 4.645705 6.961654 8.066560 7.374363 29 H 3.011312 2.431818 4.809489 6.332266 6.291205 30 H 3.145522 2.610251 4.971970 6.444714 6.336971 16 17 18 19 20 16 H 0.000000 17 C 6.014603 0.000000 18 C 6.181341 1.396127 0.000000 19 C 7.519631 2.416750 1.389351 0.000000 20 C 8.548024 2.797267 2.412575 1.392574 0.000000 21 C 8.432906 2.420299 2.781146 2.405762 1.389994 22 C 7.261273 1.393891 2.404376 2.775087 2.408984 23 H 7.448349 2.148266 3.388484 3.859921 3.390171 24 H 9.384726 3.398985 3.864685 3.390146 2.149382 25 H 9.568469 3.880741 3.394254 2.151524 1.083477 26 H 7.884243 3.396087 2.144174 1.083645 2.150021 27 H 5.440042 2.147642 1.083228 2.147954 3.394168 28 H 5.233295 2.137036 3.395502 4.541244 4.782293 29 H 4.722933 3.225403 4.155903 5.313551 5.697136 30 H 4.709877 2.659811 3.016849 4.121595 4.788442 21 22 23 24 25 21 C 0.000000 22 C 1.391738 0.000000 23 H 2.147383 1.084914 0.000000 24 H 1.083570 2.147494 2.468798 0.000000 25 H 2.149395 3.392161 4.285859 2.479038 0.000000 26 H 3.388698 3.858674 4.943460 4.287199 2.478665 27 H 3.864197 3.385662 4.282646 4.947684 4.288821 28 H 3.990658 2.607245 2.363800 4.666856 5.845164 29 H 5.064360 3.831514 3.694455 5.751595 6.724297 30 H 4.575806 3.612627 3.972698 5.453660 5.769181 26 27 28 29 30 26 H 0.000000 27 H 2.470086 0.000000 28 H 5.493130 3.740125 0.000000 29 H 6.142271 4.275819 2.350600 0.000000 30 H 4.767916 2.962014 3.021888 1.763803 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 6 0 0.037990 0.561168 0.634481 2 6 0 1.185601 -0.413164 0.946126 3 8 0 0.693189 -1.701196 0.461836 4 7 0 -0.673118 -1.616415 0.208076 5 6 0 -1.076555 -0.405056 0.307897 6 6 0 -2.475584 -0.036772 0.062354 7 6 0 -3.441573 -1.015473 -0.217831 8 6 0 -4.758241 -0.654823 -0.452084 9 6 0 -5.141615 0.685767 -0.412812 10 6 0 -4.194039 1.662615 -0.135940 11 6 0 -2.870658 1.304735 0.101623 12 1 0 -2.143620 2.078391 0.315831 13 1 0 -4.481751 2.706670 -0.103208 14 1 0 -6.172804 0.962888 -0.596171 15 1 0 -5.493446 -1.421448 -0.666386 16 1 0 -3.142716 -2.054999 -0.247359 17 6 0 2.515141 -0.093143 0.314099 18 6 0 2.732377 -0.308286 -1.048138 19 6 0 3.948950 0.030296 -1.627455 20 6 0 4.963082 0.590027 -0.854475 21 6 0 4.756206 0.801007 0.503750 22 6 0 3.539754 0.454439 1.084329 23 1 0 3.388185 0.607565 2.147633 24 1 0 5.543590 1.226089 1.114860 25 1 0 5.911665 0.851708 -1.307946 26 1 0 4.109038 -0.148401 -2.684208 27 1 0 1.952318 -0.761382 -1.647801 28 1 0 1.310557 -0.513515 2.028506 29 1 0 -0.196235 1.205883 1.482090 30 1 0 0.256518 1.204992 -0.222613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5242879 0.1976831 0.1912796 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 1064.0857139415 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= 1.45D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.78D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000621 0.000053 0.000007 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) = -709.550873355 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 6 -0.000018130 0.000002938 0.000020128 2 6 0.000044986 -0.000012664 -0.000006124 3 8 -0.000021165 0.000000511 -0.000018096 4 7 0.000015315 0.000016974 0.000025423 5 6 0.000026074 -0.000022041 -0.000065917 6 6 -0.000025014 0.000019145 0.000072051 7 6 0.000006460 -0.000020777 -0.000008388 8 6 -0.000002910 0.000002063 -0.000003603 9 6 0.000010808 -0.000004455 0.000000299 10 6 -0.000008614 0.000004804 0.000011119 11 6 -0.000001030 0.000007176 -0.000029457 12 1 -0.000001481 0.000002567 0.000000923 13 1 -0.000002798 -0.000000798 -0.000002033 14 1 -0.000000775 -0.000001932 -0.000002008 15 1 0.000003555 -0.000000796 0.000002682 16 1 0.000001756 0.000000157 0.000003461 17 6 -0.000013182 0.000006447 0.000006264 18 6 0.000005846 0.000004573 -0.000006504 19 6 -0.000004022 0.000003250 0.000000962 20 6 0.000000653 0.000003230 0.000001699 21 6 -0.000003036 0.000002330 -0.000001371 22 6 0.000008146 -0.000006667 -0.000002660 23 1 -0.000002511 -0.000002172 -0.000000812 24 1 -0.000001677 -0.000000405 0.000003432 25 1 -0.000002900 0.000003023 -0.000001374 26 1 0.000001254 0.000002933 -0.000000844 27 1 0.000000825 -0.000000826 0.000001377 28 1 -0.000011988 -0.000004160 0.000001684 29 1 -0.000001834 -0.000006211 -0.000002049 30 1 -0.000002612 0.000001781 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072051 RMS 0.000014653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048481 RMS 0.000006552 Search for a local minimum. Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= 1.15D-08 DEPred=-8.04D-08 R=-1.43D-01 Trust test=-1.43D-01 RLast= 7.54D-03 DXMaxT set to 3.49D-01 ITU= -1 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00117 0.01321 0.01663 0.01768 Eigenvalues --- 0.02129 0.02689 0.02785 0.02790 0.02808 Eigenvalues --- 0.02819 0.02837 0.02843 0.02850 0.02852 Eigenvalues --- 0.02855 0.02856 0.02860 0.02861 0.02862 Eigenvalues --- 0.02869 0.02876 0.02915 0.04506 0.04689 Eigenvalues --- 0.05103 0.05869 0.07859 0.08446 0.09168 Eigenvalues --- 0.14686 0.15746 0.15894 0.15962 0.15993 Eigenvalues --- 0.15999 0.15999 0.16000 0.16002 0.16004 Eigenvalues --- 0.16081 0.21152 0.21809 0.22002 0.22006 Eigenvalues --- 0.22027 0.22114 0.23445 0.24285 0.24967 Eigenvalues --- 0.25479 0.26298 0.27607 0.29259 0.31454 Eigenvalues --- 0.31722 0.32004 0.32053 0.32436 0.33230 Eigenvalues --- 0.33239 0.33250 0.33263 0.33275 0.33281 Eigenvalues --- 0.33320 0.33380 0.33383 0.34400 0.36055 Eigenvalues --- 0.43233 0.50267 0.50488 0.50655 0.50966 Eigenvalues --- 0.53937 0.55725 0.56468 0.56558 0.56649 Eigenvalues --- 0.56731 0.56994 0.59385 0.73259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.02367177D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03494 -1.02881 -0.08449 0.07836 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00118137 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90518 -0.00001 -0.00006 -0.00001 -0.00006 2.90511 R2 2.85496 0.00001 0.00005 0.00002 0.00007 2.85503 R3 2.06055 0.00001 0.00002 -0.00001 0.00001 2.06056 R4 2.06739 0.00000 0.00001 -0.00001 -0.00000 2.06739 R5 2.76187 -0.00002 -0.00021 -0.00007 -0.00028 2.76159 R6 2.84688 0.00001 0.00007 0.00004 0.00011 2.84698 R7 2.06770 0.00001 0.00005 0.00001 0.00005 2.06776 R8 2.63098 -0.00001 0.00006 0.00007 0.00013 2.63111 R9 2.42012 0.00002 0.00003 0.00000 0.00003 2.42015 R10 2.77295 -0.00005 -0.00011 -0.00004 -0.00015 2.77279 R11 2.65202 0.00002 0.00005 -0.00001 0.00004 2.65206 R12 2.64377 0.00002 0.00006 -0.00000 0.00006 2.64383 R13 2.61750 0.00000 0.00001 0.00000 0.00001 2.61751 R14 2.04475 0.00000 0.00001 -0.00000 0.00001 2.04476 R15 2.63595 0.00000 0.00000 -0.00001 -0.00000 2.63594 R16 2.04769 0.00000 0.00001 -0.00000 0.00001 2.04769 R17 2.62447 0.00001 0.00003 0.00000 0.00003 2.62450 R18 2.04734 0.00000 0.00001 -0.00001 0.00000 2.04734 R19 2.62927 -0.00001 -0.00001 -0.00001 -0.00002 2.62925 R20 2.04746 0.00000 0.00001 -0.00000 0.00001 2.04746 R21 2.04668 0.00000 0.00001 -0.00000 0.00000 2.04669 R22 2.63830 0.00001 -0.00000 -0.00002 -0.00003 2.63827 R23 2.63407 -0.00000 0.00002 0.00001 0.00003 2.63410 R24 2.62549 0.00001 0.00004 0.00002 0.00007 2.62556 R25 2.04700 0.00000 0.00001 -0.00001 -0.00000 2.04700 R26 2.63158 0.00000 -0.00002 -0.00002 -0.00004 2.63154 R27 2.04779 0.00000 0.00002 -0.00001 0.00001 2.04780 R28 2.62671 0.00000 0.00004 0.00002 0.00006 2.62677 R29 2.04747 0.00000 0.00001 -0.00000 0.00000 2.04748 R30 2.63000 0.00001 -0.00001 -0.00002 -0.00003 2.62998 R31 2.04765 0.00000 0.00001 -0.00000 0.00001 2.04766 R32 2.05019 0.00000 0.00001 -0.00001 0.00001 2.05020 A1 1.76114 0.00000 -0.00005 -0.00003 -0.00007 1.76107 A2 1.95789 -0.00000 -0.00004 0.00008 0.00004 1.95793 A3 1.96349 -0.00000 0.00007 -0.00009 -0.00002 1.96347 A4 1.96895 -0.00000 -0.00009 0.00006 -0.00003 1.96891 A5 1.93305 0.00000 0.00009 -0.00004 0.00005 1.93309 A6 1.87963 0.00000 0.00002 0.00001 0.00003 1.87966 A7 1.81302 0.00000 -0.00001 0.00005 0.00005 1.81307 A8 2.02542 -0.00001 -0.00002 -0.00007 -0.00010 2.02532 A9 1.92187 0.00000 0.00001 -0.00009 -0.00008 1.92179 A10 1.92361 0.00000 0.00003 0.00008 0.00011 1.92372 A11 1.86026 0.00000 0.00012 0.00001 0.00013 1.86039 A12 1.91103 -0.00000 -0.00011 0.00002 -0.00008 1.91094 A13 1.91492 0.00001 -0.00001 0.00001 0.00001 1.91492 A14 1.93108 -0.00001 -0.00004 -0.00006 -0.00009 1.93099 A15 1.97076 -0.00001 -0.00008 0.00006 -0.00002 1.97074 A16 2.18832 0.00000 -0.00000 -0.00000 -0.00001 2.18832 A17 2.12316 0.00001 0.00008 -0.00005 0.00003 2.12319 A18 2.11139 0.00001 0.00004 -0.00001 0.00003 2.11142 A19 2.10041 0.00000 0.00001 0.00001 0.00002 2.10044 A20 2.07138 -0.00001 -0.00005 -0.00000 -0.00005 2.07133 A21 2.10191 0.00000 0.00003 0.00000 0.00003 2.10194 A22 2.07752 -0.00000 -0.00001 -0.00000 -0.00001 2.07752 A23 2.10375 -0.00000 -0.00002 -0.00000 -0.00002 2.10373 A24 2.10219 0.00000 0.00001 -0.00000 0.00000 2.10220 A25 2.08770 -0.00000 -0.00004 -0.00000 -0.00004 2.08767 A26 2.09329 0.00000 0.00003 0.00000 0.00003 2.09332 A27 2.08758 -0.00000 -0.00002 0.00000 -0.00002 2.08756 A28 2.09747 0.00000 0.00002 0.00000 0.00002 2.09749 A29 2.09814 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A30 2.09680 0.00000 0.00002 0.00000 0.00002 2.09682 A31 2.09743 -0.00000 0.00001 -0.00000 0.00001 2.09744 A32 2.08895 -0.00000 -0.00003 -0.00000 -0.00003 2.08893 A33 2.10650 0.00000 0.00001 -0.00000 0.00001 2.10652 A34 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A35 2.08119 0.00000 -0.00002 0.00000 -0.00001 2.08118 A36 2.11056 0.00001 0.00002 0.00002 0.00003 2.11060 A37 2.09481 -0.00001 -0.00004 -0.00002 -0.00005 2.09475 A38 2.07753 0.00000 0.00002 0.00000 0.00002 2.07754 A39 2.10081 -0.00000 -0.00001 -0.00000 -0.00001 2.10080 A40 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08582 A41 2.09633 0.00000 0.00001 0.00000 0.00001 2.09634 A42 2.09923 0.00000 0.00000 -0.00000 0.00000 2.09924 A43 2.08955 -0.00000 -0.00002 -0.00001 -0.00003 2.08952 A44 2.09439 0.00000 0.00002 0.00001 0.00002 2.09441 A45 2.08864 -0.00000 -0.00000 -0.00000 -0.00000 2.08864 A46 2.09709 0.00000 0.00002 0.00002 0.00003 2.09713 A47 2.09741 -0.00000 -0.00002 -0.00002 -0.00003 2.09738 A48 2.09430 0.00000 0.00001 0.00000 0.00001 2.09430 A49 2.09726 -0.00000 -0.00002 -0.00002 -0.00004 2.09723 A50 2.09157 -0.00000 0.00001 0.00002 0.00003 2.09161 A51 2.10576 0.00000 -0.00001 -0.00000 -0.00001 2.10575 A52 2.08785 0.00000 0.00000 -0.00001 -0.00001 2.08784 A53 2.08957 -0.00000 0.00001 0.00001 0.00002 2.08959 D1 0.22521 0.00000 0.00059 -0.00014 0.00045 0.22565 D2 2.33926 0.00001 0.00061 -0.00005 0.00056 2.33983 D3 -1.76105 -0.00000 0.00045 -0.00015 0.00030 -1.76075 D4 2.32531 -0.00000 0.00043 -0.00005 0.00039 2.32570 D5 -1.84381 0.00000 0.00046 0.00005 0.00050 -1.84331 D6 0.33906 -0.00000 0.00030 -0.00005 0.00024 0.33930 D7 -1.83538 -0.00000 0.00048 -0.00004 0.00044 -1.83493 D8 0.27868 0.00000 0.00050 0.00006 0.00056 0.27924 D9 2.46155 -0.00000 0.00034 -0.00004 0.00030 2.46185 D10 -0.16267 -0.00000 -0.00054 0.00022 -0.00032 -0.16299 D11 3.02499 -0.00000 -0.00053 0.00013 -0.00040 3.02459 D12 -2.25488 0.00000 -0.00042 0.00012 -0.00031 -2.25519 D13 0.93278 -0.00000 -0.00041 0.00002 -0.00039 0.93239 D14 1.91997 0.00000 -0.00045 0.00009 -0.00036 1.91960 D15 -1.17556 -0.00000 -0.00044 -0.00001 -0.00045 -1.17600 D16 -0.23375 -0.00000 -0.00050 0.00004 -0.00046 -0.23421 D17 -2.41471 0.00000 -0.00048 0.00005 -0.00043 -2.41514 D18 1.79622 0.00000 -0.00044 -0.00003 -0.00047 1.79575 D19 -1.29529 -0.00000 -0.00047 0.00003 -0.00044 -1.29573 D20 1.82026 -0.00000 -0.00066 0.00002 -0.00064 1.81962 D21 0.75856 0.00000 -0.00048 0.00011 -0.00036 0.75820 D22 -2.40908 0.00000 -0.00066 0.00009 -0.00057 -2.40965 D23 2.79950 0.00000 -0.00038 0.00019 -0.00018 2.79931 D24 -0.36814 0.00000 -0.00056 0.00017 -0.00039 -0.36853 D25 0.14069 -0.00000 0.00016 0.00010 0.00026 0.14095 D26 0.02299 0.00000 0.00027 -0.00020 0.00006 0.02306 D27 3.12046 0.00000 0.00026 -0.00011 0.00014 3.12061 D28 -3.12737 0.00002 0.00065 0.00087 0.00152 -3.12584 D29 0.01620 0.00002 0.00056 0.00085 0.00141 0.01761 D30 0.06408 0.00002 0.00067 0.00076 0.00143 0.06551 D31 -3.07554 0.00002 0.00057 0.00075 0.00132 -3.07422 D32 -3.13797 -0.00000 -0.00009 0.00001 -0.00007 -3.13805 D33 0.00438 -0.00000 -0.00007 0.00001 -0.00006 0.00433 D34 0.00168 0.00000 0.00001 0.00002 0.00003 0.00171 D35 -3.13915 0.00000 0.00003 0.00003 0.00005 -3.13910 D36 3.13658 0.00000 0.00008 -0.00000 0.00007 3.13666 D37 -0.00199 0.00000 0.00013 0.00002 0.00014 -0.00185 D38 -0.00308 -0.00000 -0.00002 -0.00002 -0.00003 -0.00311 D39 3.14153 0.00000 0.00003 0.00000 0.00003 3.14157 D40 0.00014 -0.00000 -0.00001 -0.00002 -0.00003 0.00011 D41 -3.14072 0.00000 0.00001 0.00001 0.00002 -3.14071 D42 3.14096 -0.00000 -0.00003 -0.00002 -0.00005 3.14091 D43 0.00010 -0.00000 -0.00001 0.00000 -0.00000 0.00009 D44 -0.00059 0.00000 0.00002 -0.00000 0.00002 -0.00058 D45 -3.14100 0.00000 0.00003 0.00002 0.00005 -3.14095 D46 3.14026 -0.00000 -0.00000 -0.00002 -0.00002 3.14024 D47 -0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00013 D48 -0.00080 -0.00000 -0.00003 0.00001 -0.00002 -0.00082 D49 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D50 3.13961 -0.00000 -0.00004 -0.00001 -0.00005 3.13956 D51 -0.00124 -0.00000 -0.00001 -0.00002 -0.00003 -0.00127 D52 0.00267 0.00000 0.00002 0.00000 0.00003 0.00269 D53 3.14126 -0.00000 -0.00002 -0.00002 -0.00004 3.14122 D54 -3.13967 0.00000 -0.00000 0.00001 0.00000 -3.13967 D55 -0.00107 -0.00000 -0.00005 -0.00001 -0.00007 -0.00114 D56 3.10601 -0.00000 -0.00015 -0.00011 -0.00026 3.10575 D57 -0.05828 -0.00000 -0.00021 -0.00013 -0.00035 -0.05862 D58 -0.00979 -0.00000 0.00004 -0.00009 -0.00006 -0.00985 D59 3.10911 -0.00000 -0.00003 -0.00011 -0.00014 3.10897 D60 -3.09987 0.00000 0.00018 0.00008 0.00026 -3.09961 D61 0.04649 0.00000 0.00009 0.00014 0.00023 0.04672 D62 0.01617 0.00000 0.00000 0.00006 0.00006 0.01623 D63 -3.12066 -0.00000 -0.00009 0.00012 0.00003 -3.12063 D64 -0.00192 0.00000 -0.00002 0.00003 0.00001 -0.00191 D65 3.13326 -0.00000 -0.00005 0.00004 -0.00002 3.13324 D66 -3.12068 0.00000 0.00005 0.00005 0.00009 -3.12059 D67 0.01450 0.00000 0.00001 0.00005 0.00007 0.01457 D68 0.00740 0.00000 -0.00003 0.00008 0.00005 0.00745 D69 3.13971 0.00000 0.00003 0.00002 0.00006 3.13977 D70 -3.12775 0.00000 0.00000 0.00007 0.00007 -3.12768 D71 0.00455 0.00000 0.00006 0.00001 0.00008 0.00463 D72 -0.00107 -0.00000 0.00007 -0.00011 -0.00005 -0.00112 D73 3.13003 -0.00000 -0.00003 -0.00008 -0.00011 3.12992 D74 -3.13338 -0.00000 0.00000 -0.00006 -0.00006 -3.13344 D75 -0.00227 -0.00000 -0.00009 -0.00002 -0.00012 -0.00239 D76 -0.01083 0.00000 -0.00005 0.00005 -0.00000 -0.01083 D77 3.12600 0.00000 0.00004 -0.00002 0.00002 3.12602 D78 3.14122 0.00000 0.00005 0.00001 0.00006 3.14127 D79 -0.00514 0.00000 0.00014 -0.00005 0.00008 -0.00506 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005487 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-4.589427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212674 -0.088088 -0.079612 2 6 0 -0.314182 -0.124993 1.453908 3 8 0 1.050656 -0.414355 1.888754 4 7 0 1.810676 -0.836294 0.801142 5 6 0 1.155747 -0.692831 -0.290026 6 6 0 1.740630 -1.039446 -1.590309 7 6 0 3.017048 -1.616263 -1.677466 8 6 0 3.560092 -1.935161 -2.911150 9 6 0 2.845758 -1.687193 -4.083298 10 6 0 1.581482 -1.117205 -4.008801 11 6 0 1.031427 -0.796790 -2.771626 12 1 0 0.044548 -0.352501 -2.730444 13 1 0 1.018579 -0.920594 -4.913451 14 1 0 3.274466 -1.938914 -5.045906 15 1 0 4.546422 -2.380850 -2.962981 16 1 0 3.569661 -1.808582 -0.767276 17 6 0 -0.815351 1.133070 2.114081 18 6 0 -0.000943 2.262260 2.217991 19 6 0 -0.489154 3.430058 2.790957 20 6 0 -1.797253 3.485806 3.265270 21 6 0 -2.611711 2.363322 3.171149 22 6 0 -2.119063 1.191850 2.603832 23 1 0 -2.753852 0.313945 2.545754 24 1 0 -3.627353 2.394491 3.547488 25 1 0 -2.175423 4.396966 3.713269 26 1 0 0.154536 4.297912 2.873358 27 1 0 1.022995 2.215678 1.867616 28 1 0 -0.929231 -0.973008 1.769943 29 1 0 -1.006603 -0.661818 -0.558658 30 1 0 -0.251869 0.930307 -0.477368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537319 0.000000 3 O 2.361550 1.461371 0.000000 4 N 2.330126 2.333897 1.392323 0.000000 5 C 1.510816 2.350413 2.199017 1.280687 0.000000 6 C 2.646259 3.784936 3.601484 2.401086 1.467299 7 C 3.914022 4.809001 4.246082 2.864818 2.498431 8 C 5.065872 6.110683 5.625762 4.248420 3.767565 9 C 5.285891 6.564019 6.364583 5.064896 4.270106 10 C 4.440339 5.866790 5.962963 4.823587 3.767045 11 C 3.049096 4.485211 4.676085 3.656973 2.486886 12 H 2.676377 4.205860 4.727904 3.978110 2.703004 13 H 5.057179 6.553816 6.821093 5.769844 4.631064 14 H 6.344272 7.643056 7.440372 6.127514 5.353512 15 H 6.018270 6.944299 6.294984 4.902916 4.635814 16 H 4.211774 4.780415 3.917110 2.549373 2.701786 17 C 2.582001 1.506558 2.434600 3.535282 3.605394 18 C 3.293621 2.526047 2.894568 3.858816 4.044829 19 C 4.549061 3.802197 4.238454 5.239307 5.403366 20 C 5.145079 4.303300 5.021616 6.145700 6.230678 21 C 4.725699 3.797270 4.772102 5.950797 5.959324 22 C 3.531774 2.512766 3.624686 4.775554 4.759288 23 H 3.675834 2.708649 3.928912 5.020123 4.933579 24 H 5.565885 4.659181 5.703050 6.895835 6.865575 25 H 6.193063 5.386746 6.073322 7.194197 7.282108 26 H 5.300176 4.668685 4.896726 5.779009 5.993074 27 H 3.259741 2.727258 2.630263 3.327513 3.623875 28 H 2.171955 1.094209 2.060622 2.909357 2.944334 29 H 1.090401 2.195006 3.206771 3.133138 2.179193 30 H 1.094017 2.201674 3.017154 3.001592 2.156631 6 7 8 9 10 6 C 0.000000 7 C 1.403410 0.000000 8 C 2.420200 1.385124 0.000000 9 C 2.802834 2.412965 1.394881 0.000000 10 C 2.424970 2.782990 2.405991 1.388823 0.000000 11 C 1.399056 2.410687 2.776599 2.409377 1.391340 12 H 2.156037 3.397295 3.859601 3.385024 2.140358 13 H 3.402757 3.866450 3.390848 2.148351 1.083470 14 H 3.886239 3.393635 2.153783 1.083407 2.148718 15 H 3.399421 2.139188 1.083592 2.151401 3.388423 16 H 2.148094 1.082041 2.147629 3.396288 3.865015 17 C 4.997536 6.051606 7.335631 7.730789 6.949692 18 C 5.332681 6.271028 7.523789 7.962921 7.259324 19 C 6.644087 7.597737 8.814533 9.195829 8.438118 20 C 7.521380 8.581331 9.810005 10.115281 9.247468 21 C 7.293366 8.427876 9.672770 9.940706 9.013801 22 C 6.121007 7.252217 8.511523 8.812266 7.921659 23 H 6.256120 7.407062 8.643041 8.905307 7.987834 24 H 8.185604 9.355980 10.588638 10.806951 9.826569 25 H 8.545055 9.601078 10.810869 11.091244 10.205428 26 H 7.136344 7.992587 9.160215 9.563431 8.872642 27 H 4.802924 5.588169 6.819306 7.346308 6.778812 28 H 4.292302 5.279348 6.556858 7.001501 6.302249 29 H 2.958748 4.283977 5.292478 5.321199 4.336939 30 H 3.014733 4.314055 5.353993 5.426723 4.474874 11 12 13 14 15 11 C 0.000000 12 H 1.083060 0.000000 13 H 2.145439 2.457027 0.000000 14 H 3.392348 4.279070 2.478618 0.000000 15 H 3.860188 4.943191 4.287465 2.480274 0.000000 16 H 3.388771 4.289594 4.948466 4.290782 2.470360 17 C 5.568220 5.139627 7.547651 8.799381 8.177579 18 C 5.943050 5.596968 7.875751 9.007906 8.311406 19 C 7.149877 6.714050 8.975485 10.217980 9.603722 20 C 7.923772 7.353463 9.707561 11.145653 10.651337 21 C 7.653453 7.018562 9.451130 10.985277 10.553369 22 C 6.540323 5.959928 8.415270 9.869668 9.390543 23 H 6.620921 6.009447 8.449559 9.952351 9.534258 24 H 8.474651 7.774397 10.205976 11.843138 11.489155 25 H 8.905776 8.307054 10.625365 12.106519 11.648789 26 H 7.654461 7.282928 9.413489 10.552095 9.897342 27 H 5.531510 5.356778 7.471218 8.374160 7.541703 28 H 4.949856 4.646155 6.961642 8.065968 7.373287 29 H 3.011479 2.432540 4.809630 6.331976 6.290622 30 H 3.145367 2.609562 4.971791 6.445076 6.337636 16 17 18 19 20 16 H 0.000000 17 C 6.015302 0.000000 18 C 6.183266 1.396112 0.000000 19 C 7.521857 2.416758 1.389386 0.000000 20 C 8.549604 2.797273 2.412589 1.392553 0.000000 21 C 8.433583 2.420294 2.781157 2.405769 1.390026 22 C 7.261442 1.393907 2.404389 2.775103 2.409003 23 H 7.447690 2.148277 3.388490 3.859941 3.390205 24 H 9.385095 3.398999 3.864699 3.390138 2.149391 25 H 9.570271 3.880749 3.394288 2.151528 1.083479 26 H 7.887113 3.396087 2.144192 1.083649 2.150021 27 H 5.442686 2.147627 1.083227 2.147992 3.394180 28 H 5.232178 2.137046 3.395501 4.541270 4.782310 29 H 4.722369 3.225172 4.155883 5.313297 5.696520 30 H 4.710588 2.659742 3.016955 4.121530 4.788123 21 22 23 24 25 21 C 0.000000 22 C 1.391725 0.000000 23 H 2.147387 1.084918 0.000000 24 H 1.083573 2.147503 2.468835 0.000000 25 H 2.149407 3.392167 4.285876 2.479010 0.000000 26 H 3.388722 3.858694 4.943484 4.287207 2.478703 27 H 3.864206 3.385671 4.282643 4.947694 4.288860 28 H 3.990641 2.607237 2.363762 4.666860 5.845180 29 H 5.063527 3.830796 3.693557 5.750634 6.723600 30 H 4.575376 3.612287 3.972290 5.453182 5.768814 26 27 28 29 30 26 H 0.000000 27 H 2.470108 0.000000 28 H 5.493148 3.740114 0.000000 29 H 6.142141 4.276221 2.350576 0.000000 30 H 4.767944 2.962500 3.021892 1.763829 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 6 0 0.038077 0.560357 0.634210 2 6 0 1.185403 -0.414467 0.945192 3 8 0 0.693041 -1.701811 0.459466 4 7 0 -0.673354 -1.616774 0.205899 5 6 0 -1.076665 -0.405453 0.306908 6 6 0 -2.475631 -0.036799 0.062055 7 6 0 -3.442188 -1.015266 -0.217104 8 6 0 -4.758888 -0.654254 -0.450640 9 6 0 -5.141783 0.686478 -0.411633 10 6 0 -4.193669 1.663109 -0.135767 11 6 0 -2.870262 1.304880 0.101072 12 1 0 -2.142822 2.078391 0.314454 13 1 0 -4.480986 2.707283 -0.103238 14 1 0 -6.173003 0.963893 -0.594379 15 1 0 -5.494475 -1.420743 -0.664129 16 1 0 -3.143732 -2.054919 -0.246391 17 6 0 2.515227 -0.093786 0.313962 18 6 0 2.733119 -0.307836 -1.048328 19 6 0 3.949842 0.031656 -1.626879 20 6 0 4.963412 0.591189 -0.853056 21 6 0 4.755883 0.801023 0.505278 22 6 0 3.539327 0.453561 1.085070 23 1 0 3.387230 0.605805 2.148431 24 1 0 5.542899 1.225860 1.117037 25 1 0 5.912086 0.853632 -1.305902 26 1 0 4.110436 -0.146219 -2.683698 27 1 0 1.953517 -0.760860 -1.648637 28 1 0 1.310033 -0.515807 2.027546 29 1 0 -0.196086 1.204510 1.482272 30 1 0 0.256822 1.204728 -0.222418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5245003 0.1976773 0.1912591 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 1064.0775924035 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= 1.45D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.78D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000356 0.000019 0.000015 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) = -709.550873469 A.U. after 9 cycles NFock= 9 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 6 -0.000003301 -0.000010248 0.000003905 2 6 -0.000017825 0.000008559 0.000003791 3 8 0.000026830 -0.000009956 -0.000006565 4 7 -0.000010973 0.000023334 0.000024448 5 6 0.000003071 -0.000004159 -0.000023751 6 6 0.000000695 -0.000001109 0.000008334 7 6 -0.000003842 -0.000010609 -0.000001227 8 6 -0.000002806 0.000002276 0.000000172 9 6 0.000002446 -0.000000222 0.000002953 10 6 -0.000003012 0.000001180 0.000006388 11 6 0.000005506 0.000006656 -0.000007842 12 1 -0.000001631 -0.000000198 0.000002576 13 1 0.000000192 -0.000001481 -0.000001383 14 1 -0.000000272 -0.000001387 -0.000000539 15 1 0.000001271 -0.000000157 -0.000000709 16 1 -0.000000337 0.000000400 0.000001405 17 6 -0.000011492 -0.000012090 -0.000007044 18 6 0.000001172 0.000017792 0.000009277 19 6 0.000014375 -0.000011738 -0.000007960 20 6 -0.000018316 -0.000011043 0.000001634 21 6 0.000005339 0.000019528 0.000007508 22 6 0.000014980 -0.000008946 -0.000007591 23 1 -0.000002128 0.000000775 -0.000000300 24 1 -0.000001277 -0.000002092 -0.000001061 25 1 0.000000705 0.000001864 -0.000000558 26 1 -0.000001927 0.000002097 -0.000001214 27 1 -0.000000845 0.000001333 -0.000004190 28 1 0.000001443 -0.000000967 0.000003304 29 1 0.000001133 -0.000000734 -0.000000048 30 1 0.000000825 0.000001342 -0.000003714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026830 RMS 0.000008296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020533 RMS 0.000003969 Search for a local minimum. Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.14D-07 DEPred=-4.59D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 3.65D-03 DXMaxT set to 3.49D-01 ITU= 0 -1 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00126 0.00617 0.01655 0.01712 Eigenvalues --- 0.02046 0.02565 0.02789 0.02802 0.02813 Eigenvalues --- 0.02819 0.02839 0.02846 0.02851 0.02851 Eigenvalues --- 0.02855 0.02859 0.02860 0.02862 0.02868 Eigenvalues --- 0.02874 0.02876 0.02945 0.04585 0.04863 Eigenvalues --- 0.05137 0.05879 0.07858 0.08384 0.09175 Eigenvalues --- 0.14861 0.15727 0.15903 0.15990 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16002 0.16049 Eigenvalues --- 0.16081 0.20800 0.21814 0.22002 0.22015 Eigenvalues --- 0.22028 0.22085 0.23470 0.24335 0.25012 Eigenvalues --- 0.25552 0.25761 0.28029 0.30950 0.31566 Eigenvalues --- 0.31975 0.32049 0.32385 0.33217 0.33230 Eigenvalues --- 0.33244 0.33251 0.33275 0.33282 0.33311 Eigenvalues --- 0.33332 0.33380 0.33623 0.34681 0.36373 Eigenvalues --- 0.41260 0.50266 0.50485 0.50667 0.51013 Eigenvalues --- 0.55700 0.55949 0.56525 0.56560 0.56716 Eigenvalues --- 0.56865 0.56988 0.60713 0.72888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.26777479D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12497 -1.05017 -0.12504 0.05023 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125721 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90511 0.00001 -0.00008 0.00007 -0.00002 2.90509 R2 2.85503 0.00000 0.00010 -0.00004 0.00005 2.85508 R3 2.06056 -0.00000 0.00002 -0.00002 0.00001 2.06057 R4 2.06739 0.00000 0.00000 0.00001 0.00001 2.06740 R5 2.76159 0.00001 -0.00028 0.00012 -0.00016 2.76143 R6 2.84698 -0.00001 0.00012 -0.00009 0.00003 2.84702 R7 2.06776 0.00000 0.00007 -0.00003 0.00004 2.06780 R8 2.63111 -0.00002 0.00009 -0.00008 0.00001 2.63112 R9 2.42015 0.00001 0.00004 -0.00000 0.00004 2.42019 R10 2.77279 -0.00001 -0.00019 0.00007 -0.00012 2.77267 R11 2.65206 -0.00000 0.00005 -0.00002 0.00003 2.65209 R12 2.64383 0.00000 0.00008 -0.00003 0.00005 2.64389 R13 2.61751 -0.00000 0.00001 -0.00000 0.00000 2.61751 R14 2.04476 0.00000 0.00002 -0.00001 0.00001 2.04477 R15 2.63594 -0.00000 -0.00001 -0.00000 -0.00001 2.63594 R16 2.04769 0.00000 0.00001 -0.00001 0.00001 2.04770 R17 2.62450 0.00000 0.00003 -0.00001 0.00002 2.62452 R18 2.04734 0.00000 0.00001 -0.00000 0.00000 2.04735 R19 2.62925 -0.00001 -0.00002 0.00000 -0.00002 2.62923 R20 2.04746 0.00000 0.00001 -0.00001 0.00001 2.04747 R21 2.04669 0.00000 0.00001 -0.00000 0.00001 2.04670 R22 2.63827 0.00001 -0.00001 0.00002 0.00000 2.63827 R23 2.63410 -0.00001 0.00002 -0.00002 0.00000 2.63410 R24 2.62556 -0.00001 0.00006 -0.00004 0.00002 2.62558 R25 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 R26 2.63154 0.00001 -0.00003 0.00003 -0.00000 2.63154 R27 2.04780 0.00000 0.00001 -0.00001 0.00001 2.04781 R28 2.62677 -0.00001 0.00005 -0.00004 0.00002 2.62678 R29 2.04748 0.00000 0.00001 -0.00001 0.00000 2.04748 R30 2.62998 0.00001 -0.00001 0.00002 0.00000 2.62998 R31 2.04766 0.00000 0.00001 -0.00000 0.00001 2.04766 R32 2.05020 0.00000 0.00001 -0.00001 0.00001 2.05020 A1 1.76107 -0.00000 -0.00006 0.00001 -0.00005 1.76102 A2 1.95793 0.00000 0.00001 0.00001 0.00002 1.95796 A3 1.96347 0.00000 -0.00000 0.00004 0.00004 1.96350 A4 1.96891 -0.00000 -0.00006 0.00001 -0.00005 1.96887 A5 1.93309 -0.00000 0.00008 -0.00006 0.00002 1.93311 A6 1.87966 -0.00000 0.00003 -0.00001 0.00002 1.87968 A7 1.81307 -0.00000 0.00004 -0.00003 0.00001 1.81308 A8 2.02532 0.00000 -0.00010 0.00007 -0.00003 2.02529 A9 1.92179 0.00000 -0.00008 0.00007 -0.00002 1.92177 A10 1.92372 -0.00000 0.00012 -0.00009 0.00003 1.92375 A11 1.86039 -0.00000 0.00016 -0.00008 0.00009 1.86048 A12 1.91094 -0.00000 -0.00011 0.00004 -0.00007 1.91088 A13 1.91492 -0.00000 0.00003 -0.00004 -0.00001 1.91491 A14 1.93099 0.00001 -0.00010 0.00008 -0.00001 1.93098 A15 1.97074 -0.00001 -0.00004 -0.00002 -0.00006 1.97068 A16 2.18832 0.00000 -0.00000 0.00002 0.00002 2.18834 A17 2.12319 0.00000 0.00005 -0.00000 0.00004 2.12324 A18 2.11142 0.00000 0.00004 -0.00001 0.00003 2.11145 A19 2.10044 -0.00000 0.00002 -0.00002 -0.00000 2.10043 A20 2.07133 0.00000 -0.00006 0.00003 -0.00003 2.07130 A21 2.10194 -0.00000 0.00003 -0.00002 0.00001 2.10195 A22 2.07752 -0.00000 -0.00002 0.00000 -0.00002 2.07750 A23 2.10373 0.00000 -0.00002 0.00002 0.00000 2.10373 A24 2.10220 0.00000 0.00001 -0.00000 0.00000 2.10220 A25 2.08767 0.00000 -0.00004 0.00002 -0.00002 2.08765 A26 2.09332 -0.00000 0.00004 -0.00002 0.00001 2.09333 A27 2.08756 0.00000 -0.00002 0.00001 -0.00001 2.08755 A28 2.09749 -0.00000 0.00002 -0.00001 0.00001 2.09751 A29 2.09813 -0.00000 -0.00001 -0.00000 -0.00001 2.09812 A30 2.09682 -0.00000 0.00002 -0.00001 0.00001 2.09683 A31 2.09744 -0.00000 0.00001 -0.00001 -0.00001 2.09743 A32 2.08893 0.00000 -0.00003 0.00002 -0.00000 2.08892 A33 2.10652 -0.00000 0.00002 -0.00001 0.00001 2.10652 A34 2.09548 -0.00000 -0.00001 -0.00001 -0.00002 2.09546 A35 2.08118 0.00000 -0.00001 0.00002 0.00001 2.08119 A36 2.11060 0.00000 0.00003 -0.00001 0.00002 2.11062 A37 2.09475 -0.00000 -0.00005 0.00002 -0.00003 2.09472 A38 2.07754 -0.00000 0.00002 -0.00001 0.00001 2.07755 A39 2.10080 -0.00000 -0.00001 0.00000 -0.00001 2.10079 A40 2.08582 -0.00000 -0.00000 0.00000 -0.00000 2.08582 A41 2.09634 0.00000 0.00001 -0.00000 0.00001 2.09635 A42 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A43 2.08952 0.00000 -0.00002 0.00002 -0.00001 2.08951 A44 2.09441 -0.00000 0.00002 -0.00002 0.00001 2.09442 A45 2.08864 -0.00000 -0.00001 0.00000 -0.00000 2.08864 A46 2.09713 -0.00000 0.00003 -0.00002 0.00001 2.09714 A47 2.09738 0.00000 -0.00003 0.00002 -0.00001 2.09738 A48 2.09430 -0.00000 0.00001 -0.00001 0.00000 2.09430 A49 2.09723 0.00000 -0.00003 0.00003 -0.00001 2.09722 A50 2.09161 -0.00000 0.00003 -0.00002 0.00000 2.09161 A51 2.10575 0.00000 -0.00001 0.00000 -0.00000 2.10574 A52 2.08784 0.00000 -0.00001 0.00002 0.00001 2.08785 A53 2.08959 -0.00000 0.00002 -0.00002 -0.00000 2.08959 D1 0.22565 0.00000 0.00044 -0.00001 0.00044 0.22609 D2 2.33983 -0.00000 0.00057 -0.00010 0.00046 2.34029 D3 -1.76075 0.00000 0.00027 0.00007 0.00034 -1.76041 D4 2.32570 -0.00000 0.00034 0.00002 0.00036 2.32606 D5 -1.84331 -0.00000 0.00046 -0.00007 0.00039 -1.84292 D6 0.33930 0.00000 0.00017 0.00009 0.00026 0.33956 D7 -1.83493 0.00000 0.00039 0.00004 0.00042 -1.83451 D8 0.27924 -0.00000 0.00051 -0.00006 0.00045 0.27970 D9 2.46185 0.00000 0.00022 0.00011 0.00033 2.46218 D10 -0.16299 -0.00000 -0.00035 -0.00003 -0.00038 -0.16337 D11 3.02459 -0.00000 -0.00044 0.00006 -0.00038 3.02421 D12 -2.25519 -0.00000 -0.00030 -0.00006 -0.00035 -2.25554 D13 0.93239 -0.00000 -0.00038 0.00003 -0.00036 0.93203 D14 1.91960 0.00000 -0.00035 -0.00001 -0.00036 1.91925 D15 -1.17600 0.00000 -0.00044 0.00008 -0.00036 -1.17636 D16 -0.23421 0.00000 -0.00043 0.00004 -0.00039 -0.23460 D17 -2.41514 -0.00000 -0.00040 0.00003 -0.00037 -2.41551 D18 1.79575 0.00000 -0.00044 0.00007 -0.00036 1.79538 D19 -1.29573 0.00000 -0.00010 -0.00003 -0.00013 -1.29586 D20 1.81962 0.00000 -0.00032 0.00018 -0.00015 1.81947 D21 0.75820 -0.00000 -0.00002 -0.00009 -0.00011 0.75808 D22 -2.40965 0.00000 -0.00025 0.00012 -0.00013 -2.40978 D23 2.79931 -0.00000 0.00018 -0.00021 -0.00003 2.79929 D24 -0.36853 -0.00000 -0.00004 -0.00000 -0.00004 -0.36857 D25 0.14095 -0.00000 0.00020 -0.00006 0.00015 0.14110 D26 0.02306 0.00000 0.00012 0.00005 0.00017 0.02322 D27 3.12061 0.00000 0.00020 -0.00003 0.00017 3.12077 D28 -3.12584 0.00001 0.00172 0.00006 0.00178 -3.12407 D29 0.01761 0.00001 0.00158 0.00012 0.00171 0.01932 D30 0.06551 0.00001 0.00162 0.00015 0.00178 0.06729 D31 -3.07422 0.00001 0.00149 0.00022 0.00171 -3.07251 D32 -3.13805 0.00000 -0.00009 0.00008 -0.00001 -3.13806 D33 0.00433 0.00000 -0.00007 0.00007 -0.00000 0.00432 D34 0.00171 0.00000 0.00004 0.00002 0.00006 0.00177 D35 -3.13910 0.00000 0.00006 0.00001 0.00006 -3.13903 D36 3.13666 -0.00000 0.00009 -0.00008 0.00001 3.13667 D37 -0.00185 -0.00000 0.00018 -0.00009 0.00008 -0.00176 D38 -0.00311 -0.00000 -0.00004 -0.00002 -0.00006 -0.00317 D39 3.14157 -0.00000 0.00005 -0.00003 0.00002 3.14158 D40 0.00011 -0.00000 -0.00003 -0.00000 -0.00003 0.00008 D41 -3.14071 -0.00000 0.00001 -0.00001 0.00001 -3.14070 D42 3.14091 -0.00000 -0.00005 0.00001 -0.00004 3.14087 D43 0.00009 0.00000 -0.00001 0.00000 -0.00000 0.00009 D44 -0.00058 -0.00000 0.00002 -0.00002 0.00001 -0.00057 D45 -3.14095 0.00000 0.00006 -0.00001 0.00005 -3.14090 D46 3.14024 -0.00000 -0.00002 -0.00001 -0.00003 3.14021 D47 -0.00013 0.00000 0.00001 -0.00000 0.00001 -0.00012 D48 -0.00082 0.00000 -0.00002 0.00002 -0.00001 -0.00082 D49 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D50 3.13956 -0.00000 -0.00006 0.00001 -0.00005 3.13950 D51 -0.00127 -0.00000 -0.00003 -0.00000 -0.00004 -0.00130 D52 0.00269 0.00000 0.00003 -0.00000 0.00003 0.00273 D53 3.14122 -0.00000 -0.00005 0.00001 -0.00004 3.14118 D54 -3.13967 0.00000 0.00000 0.00001 0.00002 -3.13965 D55 -0.00114 -0.00000 -0.00008 0.00002 -0.00006 -0.00119 D56 3.10575 0.00000 -0.00027 0.00024 -0.00003 3.10572 D57 -0.05862 0.00000 -0.00037 0.00031 -0.00006 -0.05868 D58 -0.00985 0.00000 -0.00005 0.00003 -0.00002 -0.00986 D59 3.10897 0.00000 -0.00015 0.00010 -0.00004 3.10892 D60 -3.09961 -0.00000 0.00027 -0.00024 0.00003 -3.09958 D61 0.04672 -0.00000 0.00022 -0.00022 0.00001 0.04673 D62 0.01623 -0.00000 0.00005 -0.00004 0.00001 0.01624 D63 -3.12063 -0.00000 0.00000 -0.00001 -0.00000 -3.12064 D64 -0.00191 -0.00000 0.00000 0.00000 0.00001 -0.00191 D65 3.13324 0.00000 -0.00002 0.00003 0.00001 3.13325 D66 -3.12059 -0.00000 0.00010 -0.00007 0.00003 -3.12055 D67 0.01457 -0.00000 0.00008 -0.00004 0.00003 0.01460 D68 0.00745 -0.00000 0.00004 -0.00003 0.00001 0.00746 D69 3.13977 0.00000 0.00006 -0.00002 0.00004 3.13981 D70 -3.12768 -0.00000 0.00007 -0.00006 0.00001 -3.12767 D71 0.00463 -0.00000 0.00008 -0.00004 0.00004 0.00467 D72 -0.00112 0.00000 -0.00004 0.00003 -0.00001 -0.00113 D73 3.12992 0.00000 -0.00012 0.00007 -0.00005 3.12987 D74 -3.13344 -0.00000 -0.00006 0.00001 -0.00004 -3.13348 D75 -0.00239 0.00000 -0.00013 0.00005 -0.00008 -0.00247 D76 -0.01083 0.00000 -0.00000 0.00000 0.00000 -0.01083 D77 3.12602 0.00000 0.00004 -0.00002 0.00002 3.12604 D78 3.14127 0.00000 0.00007 -0.00003 0.00004 3.14131 D79 -0.00506 -0.00000 0.00012 -0.00006 0.00006 -0.00500 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006210 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-4.122348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212104 -0.087706 -0.079472 2 6 0 -0.313250 -0.124541 1.454064 3 8 0 1.051774 -0.413034 1.888622 4 7 0 1.811680 -0.835092 0.800969 5 6 0 1.156401 -0.692256 -0.290096 6 6 0 1.740916 -1.039287 -1.590361 7 6 0 3.016569 -1.617821 -1.677601 8 6 0 3.559274 -1.937116 -2.911333 9 6 0 2.845357 -1.687892 -4.083465 10 6 0 1.581828 -1.116230 -4.008901 11 6 0 1.032108 -0.795409 -2.771695 12 1 0 0.045833 -0.349776 -2.730462 13 1 0 1.019246 -0.918642 -4.913543 14 1 0 3.273768 -1.939972 -5.046115 15 1 0 4.545004 -2.384136 -2.963192 16 1 0 3.568848 -1.811148 -0.767417 17 6 0 -0.815072 1.133296 2.114207 18 6 0 -0.001315 2.262971 2.217971 19 6 0 -0.490183 3.430533 2.790881 20 6 0 -1.798280 3.485546 3.265281 21 6 0 -2.612082 2.362563 3.171317 22 6 0 -2.118781 1.191336 2.604056 23 1 0 -2.753062 0.313052 2.546086 24 1 0 -3.627703 2.393153 3.547768 25 1 0 -2.176976 4.396529 3.713202 26 1 0 0.153007 4.298772 2.873165 27 1 0 1.022637 2.216949 1.867554 28 1 0 -0.927819 -0.972861 1.770289 29 1 0 -1.005998 -0.661651 -0.558326 30 1 0 -0.251565 0.930650 -0.477315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537310 0.000000 3 O 2.361487 1.461287 0.000000 4 N 2.330121 2.333826 1.392329 0.000000 5 C 1.510844 2.350377 2.199028 1.280709 0.000000 6 C 2.646238 3.784822 3.601449 2.401075 1.467234 7 C 3.914025 4.808836 4.246160 2.864913 2.498412 8 C 5.065870 6.110528 5.625829 4.248497 3.767539 9 C 5.285889 6.563923 6.364592 5.064923 4.270071 10 C 4.440322 5.866750 5.962904 4.823559 3.766995 11 C 3.049094 4.485209 4.676020 3.656943 2.486850 12 H 2.676370 4.205939 4.727775 3.978033 2.702968 13 H 5.057165 6.553820 6.821008 5.769799 4.631018 14 H 6.344267 7.642958 7.440388 6.127548 5.353480 15 H 6.018264 6.944101 6.295077 4.903009 4.635787 16 H 4.211783 4.780199 3.917260 2.549541 2.701787 17 C 2.581985 1.506576 2.434572 3.535389 3.605554 18 C 3.293684 2.526078 2.894558 3.859124 4.045253 19 C 4.549095 3.802228 4.238480 5.239645 5.403800 20 C 5.145043 4.303319 5.021646 6.145938 6.230962 21 C 4.725605 3.797272 4.772116 5.950901 5.959427 22 C 3.531670 2.512759 3.624675 4.775569 4.759292 23 H 3.675681 2.708631 3.928898 5.020014 4.933404 24 H 5.565775 4.659182 5.703065 6.895894 6.865610 25 H 6.193017 5.386767 6.073369 7.194466 7.282413 26 H 5.300242 4.668720 4.896757 5.779426 5.993613 27 H 3.259897 2.727296 2.630229 3.327935 3.624476 28 H 2.171950 1.094230 2.060631 2.909195 2.944130 29 H 1.090404 2.195017 3.206835 3.133220 2.179186 30 H 1.094023 2.201695 3.016925 3.001472 2.156675 6 7 8 9 10 6 C 0.000000 7 C 1.403426 0.000000 8 C 2.420225 1.385126 0.000000 9 C 2.802864 2.412966 1.394877 0.000000 10 C 2.424988 2.782991 2.405993 1.388836 0.000000 11 C 1.399084 2.410703 2.776609 2.409385 1.391328 12 H 2.156052 3.397312 3.859615 3.385042 2.140359 13 H 3.402779 3.866455 3.390852 2.148361 1.083474 14 H 3.886271 3.393644 2.153791 1.083409 2.148726 15 H 3.399440 2.139181 1.083596 2.151410 3.388437 16 H 2.148102 1.082045 2.147635 3.396293 3.865020 17 C 4.997701 6.052101 7.336101 7.731040 6.949672 18 C 5.333260 6.272451 7.525176 7.963727 7.259426 19 C 6.644726 7.599376 8.816178 9.196779 8.438206 20 C 7.521787 8.582494 9.811177 10.115923 9.247443 21 C 7.293473 8.428355 9.673236 9.940910 9.013679 22 C 6.120954 7.252294 8.511583 8.812239 7.921526 23 H 6.255785 7.406513 8.642468 8.904887 7.987613 24 H 8.185602 9.356214 10.588855 10.806995 9.826404 25 H 8.545510 9.602399 10.812219 11.091980 10.205390 26 H 7.137185 7.994720 9.162389 9.564706 8.872802 27 H 4.803767 5.590112 6.821183 7.347429 6.779049 28 H 4.291914 5.278457 6.556018 7.001040 6.302216 29 H 2.958587 4.283465 5.291990 5.320969 4.337044 30 H 3.014880 4.314637 5.354532 5.426970 4.474723 11 12 13 14 15 11 C 0.000000 12 H 1.083064 0.000000 13 H 2.145429 2.457028 0.000000 14 H 3.392351 4.279081 2.478620 0.000000 15 H 3.860202 4.943210 4.287483 2.480300 0.000000 16 H 3.388791 4.289614 4.948475 4.290795 2.470348 17 C 5.568125 5.139209 7.547479 8.799647 8.178185 18 C 5.942930 5.596039 7.875449 9.008764 8.313186 19 C 7.149701 6.712919 8.975069 10.219009 9.605875 20 C 7.923557 7.352508 9.707136 11.146354 10.652900 21 C 7.653255 7.017997 9.450810 10.985500 10.554015 22 C 6.540181 5.959670 8.415077 9.869640 9.390649 23 H 6.620800 6.009584 8.449464 9.951899 9.533558 24 H 8.474455 7.773975 10.205680 11.843187 11.489483 25 H 8.905523 8.305967 10.624858 12.107331 11.650608 26 H 7.654277 7.281560 9.413003 10.553486 9.900200 27 H 5.531458 5.355742 7.470959 8.375344 7.544081 28 H 4.949993 4.646826 6.961869 8.065482 7.372200 29 H 3.011772 2.433472 4.809945 6.331725 6.289988 30 H 3.145041 2.608564 4.971415 6.445337 6.338333 16 17 18 19 20 16 H 0.000000 17 C 6.016001 0.000000 18 C 6.185228 1.396113 0.000000 19 C 7.524124 2.416762 1.389396 0.000000 20 C 8.551239 2.797275 2.412599 1.392551 0.000000 21 C 8.434298 2.420294 2.781167 2.405773 1.390034 22 C 7.261603 1.393908 2.404398 2.775111 2.409013 23 H 7.447018 2.148284 3.388503 3.859952 3.390216 24 H 9.385484 3.399004 3.864712 3.390142 2.149398 25 H 9.572131 3.880754 3.394302 2.151533 1.083482 26 H 7.890054 3.396091 2.144198 1.083653 2.150025 27 H 5.445350 2.147630 1.083230 2.148009 3.394193 28 H 5.230936 2.137029 3.395502 4.541257 4.782269 29 H 4.721682 3.225015 4.155794 5.313118 5.696221 30 H 4.711388 2.659810 3.016996 4.121585 4.788199 21 22 23 24 25 21 C 0.000000 22 C 1.391727 0.000000 23 H 2.147390 1.084921 0.000000 24 H 1.083576 2.147510 2.468842 0.000000 25 H 2.149412 3.392175 4.285885 2.479010 0.000000 26 H 3.388734 3.858705 4.943499 4.287218 2.478717 27 H 3.864218 3.385680 4.282654 4.947709 4.288882 28 H 3.990573 2.607164 2.363672 4.666782 5.845139 29 H 5.063163 3.830471 3.693190 5.750233 6.723267 30 H 4.575471 3.612382 3.972388 5.453303 5.768878 26 27 28 29 30 26 H 0.000000 27 H 2.470121 0.000000 28 H 5.493145 3.740137 0.000000 29 H 6.142005 4.276282 2.350620 0.000000 30 H 4.767981 2.962527 3.021986 1.763847 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 6 0 0.038086 0.559469 0.634248 2 6 0 1.185239 -0.415892 0.944139 3 8 0 0.692964 -1.702418 0.456412 4 7 0 -0.673452 -1.617050 0.203038 5 6 0 -1.076780 -0.405862 0.305828 6 6 0 -2.475733 -0.036860 0.061812 7 6 0 -3.442823 -1.015085 -0.216428 8 6 0 -4.759564 -0.653705 -0.449175 9 6 0 -5.142007 0.687155 -0.410242 10 6 0 -4.193382 1.663555 -0.135255 11 6 0 -2.869941 1.304973 0.100789 12 1 0 -2.142094 2.078305 0.313453 13 1 0 -4.480348 2.707831 -0.102781 14 1 0 -6.173268 0.964864 -0.592317 15 1 0 -5.495535 -1.420030 -0.661947 16 1 0 -3.144727 -2.054848 -0.245622 17 6 0 2.515281 -0.094327 0.313781 18 6 0 2.733649 -0.306487 -1.048729 19 6 0 3.950569 0.033862 -1.626387 20 6 0 4.963846 0.592363 -0.851439 21 6 0 4.755838 0.800295 0.507124 22 6 0 3.539093 0.451980 1.086011 23 1 0 3.386619 0.602752 2.149530 24 1 0 5.542645 1.224276 1.119751 25 1 0 5.912658 0.855511 -1.303592 26 1 0 4.111531 -0.142543 -2.683400 27 1 0 1.954281 -0.758741 -1.649926 28 1 0 1.309593 -0.518741 2.026405 29 1 0 -0.196059 1.202653 1.483055 30 1 0 0.256926 1.204809 -0.221632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5248914 0.1976661 0.1912369 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 1064.0704370167 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= 1.45D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.77D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000536 0.000013 0.000014 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.550873571 A.U. after 9 cycles NFock= 9 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 6 0.000003247 -0.000025926 -0.000006529 2 6 -0.000053413 0.000026469 0.000000119 3 8 0.000048221 -0.000012837 0.000002639 4 7 -0.000013767 0.000010147 0.000004292 5 6 -0.000011047 0.000016672 0.000026538 6 6 0.000018129 -0.000013867 -0.000038954 7 6 -0.000013126 0.000000142 0.000006304 8 6 0.000000003 0.000001196 0.000001351 9 6 -0.000004430 0.000002386 0.000003570 10 6 0.000002305 -0.000002745 -0.000001125 11 6 0.000008543 0.000006130 0.000012784 12 1 -0.000000503 -0.000003223 0.000001746 13 1 0.000001890 -0.000001793 0.000000521 14 1 0.000000149 -0.000000485 0.000001347 15 1 -0.000001284 0.000000425 -0.000002261 16 1 -0.000001180 0.000000067 -0.000000831 17 6 -0.000008432 -0.000016850 -0.000009158 18 6 -0.000002118 0.000019125 0.000013622 19 6 0.000019415 -0.000015287 -0.000011022 20 6 -0.000022857 -0.000014105 -0.000000270 21 6 0.000008509 0.000020967 0.000009774 22 6 0.000012424 -0.000003936 -0.000006639 23 1 -0.000000133 0.000002125 0.000000435 24 1 -0.000000085 -0.000001808 -0.000003776 25 1 0.000002484 0.000000013 0.000000345 26 1 -0.000003804 0.000000647 -0.000001135 27 1 -0.000003278 0.000002345 -0.000004967 28 1 0.000011857 0.000000895 -0.000000881 29 1 0.000000403 0.000003210 0.000001031 30 1 0.000001876 -0.000000101 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053413 RMS 0.000012612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036258 RMS 0.000005461 Search for a local minimum. Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.02D-07 DEPred=-4.12D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 3.88D-03 DXMaxT set to 3.49D-01 ITU= 0 0 -1 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00121 0.00375 0.01659 0.01720 Eigenvalues --- 0.01968 0.02483 0.02789 0.02800 0.02812 Eigenvalues --- 0.02821 0.02840 0.02847 0.02850 0.02852 Eigenvalues --- 0.02855 0.02859 0.02860 0.02862 0.02868 Eigenvalues --- 0.02875 0.02884 0.02923 0.04622 0.04897 Eigenvalues --- 0.05223 0.05876 0.07863 0.08504 0.09206 Eigenvalues --- 0.14681 0.15765 0.15852 0.15992 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16067 Eigenvalues --- 0.16073 0.21201 0.21623 0.22005 0.22014 Eigenvalues --- 0.22031 0.22063 0.23461 0.24357 0.24968 Eigenvalues --- 0.25468 0.25640 0.27628 0.31150 0.31541 Eigenvalues --- 0.31961 0.32061 0.32335 0.33163 0.33230 Eigenvalues --- 0.33244 0.33251 0.33273 0.33280 0.33285 Eigenvalues --- 0.33326 0.33383 0.33461 0.35569 0.37275 Eigenvalues --- 0.45257 0.50266 0.50485 0.50678 0.51074 Eigenvalues --- 0.55704 0.55982 0.56530 0.56603 0.56711 Eigenvalues --- 0.56983 0.57448 0.65264 0.73590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.42036418D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57713 -0.57713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086223 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90509 0.00000 -0.00001 0.00001 -0.00000 2.90509 R2 2.85508 -0.00001 0.00003 -0.00001 0.00002 2.85510 R3 2.06057 -0.00000 0.00000 0.00000 0.00001 2.06057 R4 2.06740 -0.00000 0.00001 -0.00001 -0.00000 2.06740 R5 2.76143 0.00004 -0.00009 0.00012 0.00003 2.76146 R6 2.84702 -0.00001 0.00002 -0.00002 0.00000 2.84702 R7 2.06780 -0.00001 0.00002 -0.00003 -0.00000 2.06779 R8 2.63112 -0.00002 0.00001 -0.00006 -0.00005 2.63107 R9 2.42019 -0.00001 0.00002 -0.00001 0.00001 2.42020 R10 2.77267 0.00002 -0.00007 0.00002 -0.00006 2.77262 R11 2.65209 -0.00001 0.00002 -0.00002 0.00000 2.65209 R12 2.64389 -0.00001 0.00003 -0.00001 0.00002 2.64390 R13 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R14 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R15 2.63594 -0.00000 -0.00000 -0.00000 -0.00001 2.63593 R16 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 R17 2.62452 -0.00001 0.00001 -0.00000 0.00001 2.62453 R18 2.04735 -0.00000 0.00000 -0.00000 0.00000 2.04735 R19 2.62923 -0.00000 -0.00001 -0.00000 -0.00001 2.62922 R20 2.04747 -0.00000 0.00000 -0.00000 0.00000 2.04747 R21 2.04670 -0.00000 0.00001 -0.00000 0.00000 2.04670 R22 2.63827 0.00001 0.00000 0.00002 0.00002 2.63829 R23 2.63410 -0.00001 0.00000 -0.00002 -0.00002 2.63409 R24 2.62558 -0.00002 0.00001 -0.00003 -0.00002 2.62556 R25 2.04701 -0.00000 0.00000 -0.00000 0.00000 2.04701 R26 2.63154 0.00001 -0.00000 0.00002 0.00002 2.63156 R27 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R28 2.62678 -0.00002 0.00001 -0.00003 -0.00002 2.62676 R29 2.04748 -0.00000 0.00000 -0.00000 0.00000 2.04749 R30 2.62998 0.00001 0.00000 0.00002 0.00002 2.63000 R31 2.04766 -0.00000 0.00000 -0.00000 0.00000 2.04766 R32 2.05020 -0.00000 0.00000 -0.00000 0.00000 2.05020 A1 1.76102 -0.00000 -0.00003 0.00004 0.00001 1.76103 A2 1.95796 0.00000 0.00001 0.00001 0.00003 1.95798 A3 1.96350 -0.00000 0.00002 -0.00004 -0.00002 1.96348 A4 1.96887 0.00000 -0.00003 -0.00002 -0.00005 1.96882 A5 1.93311 -0.00000 0.00001 0.00002 0.00003 1.93315 A6 1.87968 -0.00000 0.00001 -0.00001 -0.00000 1.87968 A7 1.81308 -0.00000 0.00001 -0.00001 -0.00000 1.81308 A8 2.02529 0.00001 -0.00002 0.00002 0.00001 2.02530 A9 1.92177 -0.00000 -0.00001 0.00002 0.00001 1.92178 A10 1.92375 -0.00000 0.00002 -0.00002 -0.00000 1.92375 A11 1.86048 -0.00000 0.00005 -0.00006 -0.00001 1.86047 A12 1.91088 0.00000 -0.00004 0.00003 -0.00001 1.91087 A13 1.91491 -0.00001 -0.00000 0.00003 0.00002 1.91494 A14 1.93098 0.00001 -0.00001 0.00002 0.00001 1.93099 A15 1.97068 0.00001 -0.00003 0.00003 -0.00001 1.97067 A16 2.18834 0.00000 0.00001 -0.00001 -0.00000 2.18833 A17 2.12324 -0.00001 0.00002 -0.00001 0.00001 2.12325 A18 2.11145 -0.00000 0.00002 -0.00000 0.00001 2.11147 A19 2.10043 -0.00000 -0.00000 -0.00001 -0.00001 2.10042 A20 2.07130 0.00001 -0.00002 0.00001 -0.00001 2.07129 A21 2.10195 -0.00000 0.00001 -0.00001 0.00000 2.10195 A22 2.07750 0.00000 -0.00001 0.00000 -0.00001 2.07749 A23 2.10373 0.00000 0.00000 0.00000 0.00000 2.10374 A24 2.10220 -0.00000 0.00000 -0.00000 0.00000 2.10220 A25 2.08765 0.00000 -0.00001 0.00001 -0.00000 2.08765 A26 2.09333 -0.00000 0.00001 -0.00001 0.00000 2.09333 A27 2.08755 0.00000 -0.00000 0.00000 0.00000 2.08755 A28 2.09751 -0.00000 0.00001 -0.00000 0.00000 2.09751 A29 2.09812 0.00000 -0.00000 0.00000 -0.00000 2.09812 A30 2.09683 -0.00000 0.00001 -0.00001 0.00000 2.09683 A31 2.09743 -0.00000 -0.00000 -0.00000 -0.00001 2.09743 A32 2.08892 0.00000 -0.00000 0.00001 0.00001 2.08893 A33 2.10652 -0.00000 0.00000 -0.00000 0.00000 2.10653 A34 2.09546 -0.00000 -0.00001 -0.00000 -0.00002 2.09545 A35 2.08119 0.00000 0.00001 0.00001 0.00001 2.08121 A36 2.11062 -0.00000 0.00001 -0.00002 -0.00001 2.11061 A37 2.09472 0.00001 -0.00002 0.00003 0.00001 2.09473 A38 2.07755 -0.00000 0.00001 -0.00001 -0.00000 2.07755 A39 2.10079 0.00000 -0.00001 0.00001 0.00000 2.10079 A40 2.08582 -0.00000 -0.00000 0.00000 -0.00000 2.08582 A41 2.09635 -0.00000 0.00001 -0.00001 -0.00000 2.09635 A42 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A43 2.08951 0.00000 -0.00001 0.00001 0.00001 2.08952 A44 2.09442 -0.00000 0.00000 -0.00001 -0.00001 2.09441 A45 2.08864 0.00000 -0.00000 -0.00000 -0.00000 2.08864 A46 2.09714 -0.00000 0.00000 -0.00001 -0.00001 2.09713 A47 2.09738 0.00000 -0.00000 0.00001 0.00001 2.09739 A48 2.09430 -0.00000 0.00000 -0.00000 -0.00000 2.09430 A49 2.09722 0.00000 -0.00000 0.00001 0.00001 2.09723 A50 2.09161 -0.00000 0.00000 -0.00001 -0.00001 2.09160 A51 2.10574 0.00000 -0.00000 0.00001 0.00000 2.10575 A52 2.08785 0.00000 0.00000 0.00000 0.00001 2.08785 A53 2.08959 -0.00000 -0.00000 -0.00001 -0.00001 2.08958 D1 0.22609 -0.00000 0.00025 -0.00038 -0.00013 0.22596 D2 2.34029 -0.00001 0.00027 -0.00040 -0.00013 2.34016 D3 -1.76041 0.00000 0.00019 -0.00031 -0.00012 -1.76053 D4 2.32606 -0.00000 0.00021 -0.00037 -0.00017 2.32589 D5 -1.84292 -0.00000 0.00022 -0.00039 -0.00016 -1.84309 D6 0.33956 0.00000 0.00015 -0.00031 -0.00016 0.33941 D7 -1.83451 -0.00000 0.00024 -0.00041 -0.00016 -1.83467 D8 0.27970 -0.00000 0.00026 -0.00042 -0.00016 0.27953 D9 2.46218 0.00000 0.00019 -0.00034 -0.00016 2.46202 D10 -0.16337 0.00000 -0.00022 0.00028 0.00006 -0.16331 D11 3.02421 0.00000 -0.00022 0.00021 -0.00001 3.02420 D12 -2.25554 -0.00000 -0.00020 0.00025 0.00005 -2.25550 D13 0.93203 -0.00000 -0.00021 0.00018 -0.00002 0.93201 D14 1.91925 -0.00000 -0.00021 0.00026 0.00006 1.91930 D15 -1.17636 -0.00000 -0.00021 0.00020 -0.00001 -1.17637 D16 -0.23460 0.00000 -0.00022 0.00038 0.00016 -0.23444 D17 -2.41551 -0.00000 -0.00022 0.00037 0.00015 -2.41537 D18 1.79538 -0.00000 -0.00021 0.00037 0.00016 1.79555 D19 -1.29586 0.00000 -0.00008 0.00033 0.00025 -1.29561 D20 1.81947 0.00000 -0.00008 0.00039 0.00030 1.81977 D21 0.75808 -0.00000 -0.00007 0.00032 0.00026 0.75834 D22 -2.40978 0.00000 -0.00007 0.00038 0.00031 -2.40947 D23 2.79929 -0.00000 -0.00002 0.00025 0.00024 2.79952 D24 -0.36857 -0.00000 -0.00003 0.00031 0.00029 -0.36828 D25 0.14110 -0.00000 0.00009 -0.00021 -0.00013 0.14097 D26 0.02322 -0.00000 0.00010 -0.00006 0.00004 0.02326 D27 3.12077 -0.00000 0.00010 0.00000 0.00010 3.12087 D28 -3.12407 0.00001 0.00102 0.00040 0.00142 -3.12265 D29 0.01932 0.00001 0.00098 0.00041 0.00139 0.02071 D30 0.06729 0.00001 0.00103 0.00032 0.00135 0.06863 D31 -3.07251 0.00001 0.00099 0.00034 0.00132 -3.07119 D32 -3.13806 0.00000 -0.00001 0.00004 0.00003 -3.13803 D33 0.00432 0.00000 -0.00000 0.00004 0.00004 0.00436 D34 0.00177 0.00000 0.00003 0.00002 0.00005 0.00182 D35 -3.13903 0.00000 0.00004 0.00003 0.00006 -3.13897 D36 3.13667 -0.00000 0.00001 -0.00003 -0.00003 3.13664 D37 -0.00176 -0.00000 0.00005 -0.00004 0.00000 -0.00176 D38 -0.00317 -0.00000 -0.00003 -0.00002 -0.00005 -0.00322 D39 3.14158 -0.00000 0.00001 -0.00003 -0.00002 3.14156 D40 0.00008 -0.00000 -0.00002 -0.00001 -0.00003 0.00005 D41 -3.14070 -0.00000 0.00000 0.00000 0.00001 -3.14069 D42 3.14087 -0.00000 -0.00002 -0.00001 -0.00003 3.14084 D43 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D44 -0.00057 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 D45 -3.14090 -0.00000 0.00003 -0.00000 0.00003 -3.14086 D46 3.14021 -0.00000 -0.00002 -0.00002 -0.00004 3.14017 D47 -0.00012 -0.00000 0.00001 -0.00001 -0.00000 -0.00012 D48 -0.00082 0.00000 -0.00000 0.00001 0.00001 -0.00081 D49 3.14156 0.00000 0.00001 0.00001 0.00002 3.14157 D50 3.13950 0.00000 -0.00003 0.00000 -0.00003 3.13947 D51 -0.00130 -0.00000 -0.00002 -0.00000 -0.00002 -0.00133 D52 0.00273 -0.00000 0.00002 0.00000 0.00002 0.00274 D53 3.14118 0.00000 -0.00002 0.00001 -0.00001 3.14117 D54 -3.13965 0.00000 0.00001 0.00001 0.00001 -3.13964 D55 -0.00119 0.00000 -0.00003 0.00002 -0.00002 -0.00121 D56 3.10572 0.00000 -0.00002 0.00008 0.00006 3.10578 D57 -0.05868 0.00000 -0.00003 0.00010 0.00006 -0.05862 D58 -0.00986 0.00000 -0.00001 0.00002 0.00001 -0.00985 D59 3.10892 0.00000 -0.00003 0.00004 0.00001 3.10894 D60 -3.09958 -0.00000 0.00002 -0.00008 -0.00007 -3.09965 D61 0.04673 -0.00000 0.00001 -0.00008 -0.00007 0.04665 D62 0.01624 -0.00000 0.00001 -0.00003 -0.00002 0.01622 D63 -3.12064 -0.00000 -0.00000 -0.00002 -0.00002 -3.12066 D64 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00190 D65 3.13325 0.00000 0.00000 0.00000 0.00001 3.13325 D66 -3.12055 -0.00000 0.00002 -0.00002 0.00000 -3.12055 D67 0.01460 -0.00000 0.00002 -0.00001 0.00000 0.01460 D68 0.00746 -0.00000 0.00001 -0.00002 -0.00001 0.00745 D69 3.13981 -0.00000 0.00002 -0.00002 0.00000 3.13981 D70 -3.12767 -0.00000 0.00001 -0.00002 -0.00002 -3.12769 D71 0.00467 -0.00000 0.00002 -0.00003 -0.00000 0.00467 D72 -0.00113 0.00000 -0.00001 0.00001 0.00001 -0.00113 D73 3.12987 0.00000 -0.00003 0.00003 0.00001 3.12988 D74 -3.13348 0.00000 -0.00002 0.00002 -0.00001 -3.13348 D75 -0.00247 0.00000 -0.00005 0.00004 -0.00001 -0.00248 D76 -0.01083 0.00000 0.00000 0.00001 0.00001 -0.01082 D77 3.12604 -0.00000 0.00001 0.00000 0.00001 3.12606 D78 3.14131 -0.00000 0.00002 -0.00001 0.00001 3.14132 D79 -0.00500 -0.00000 0.00003 -0.00002 0.00001 -0.00499 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003715 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-2.210191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212090 -0.088005 -0.079334 2 6 0 -0.313006 -0.124545 1.454222 3 8 0 1.052164 -0.412621 1.888646 4 7 0 1.812080 -0.834521 0.800973 5 6 0 1.156615 -0.692096 -0.290042 6 6 0 1.741041 -1.039184 -1.590297 7 6 0 3.016195 -1.618820 -1.677533 8 6 0 3.558835 -1.938127 -2.911292 9 6 0 2.845339 -1.687850 -4.083451 10 6 0 1.582285 -1.115127 -4.008893 11 6 0 1.032634 -0.794287 -2.771671 12 1 0 0.046738 -0.347810 -2.730428 13 1 0 1.020031 -0.916733 -4.913563 14 1 0 3.273683 -1.939969 -5.046121 15 1 0 4.544175 -2.386010 -2.963144 16 1 0 3.568134 -1.812990 -0.767321 17 6 0 -0.815038 1.133304 2.114187 18 6 0 -0.001633 2.263300 2.217334 19 6 0 -0.490673 3.430827 2.790149 20 6 0 -1.798601 3.485499 3.265079 21 6 0 -2.612043 2.362217 3.171723 22 6 0 -2.118561 1.191015 2.604543 23 1 0 -2.752571 0.312505 2.547041 24 1 0 -3.627523 2.392534 3.548578 25 1 0 -2.177426 4.396466 3.712925 26 1 0 0.152236 4.299320 2.871948 27 1 0 1.022191 2.217554 1.866507 28 1 0 -0.927315 -0.972949 1.770723 29 1 0 -1.005809 -0.662374 -0.557977 30 1 0 -0.252022 0.930256 -0.477371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537307 0.000000 3 O 2.361496 1.461302 0.000000 4 N 2.330127 2.333836 1.392302 0.000000 5 C 1.510853 2.350395 2.199022 1.280716 0.000000 6 C 2.646218 3.784808 3.601414 2.401064 1.467205 7 C 3.914008 4.808776 4.246171 2.864963 2.498397 8 C 5.065848 6.110478 5.625831 4.248531 3.767520 9 C 5.285862 6.563908 6.364561 5.064918 4.270044 10 C 4.440292 5.866771 5.962844 4.823521 3.766962 11 C 3.049073 4.485250 4.675960 3.656903 2.486825 12 H 2.676339 4.206015 4.727677 3.977954 2.702933 13 H 5.057141 6.553872 6.820939 5.769751 4.630990 14 H 6.344238 7.642942 7.440358 6.127545 5.353453 15 H 6.018242 6.944030 6.295099 4.903064 4.635772 16 H 4.211768 4.780099 3.917308 2.549642 2.701782 17 C 2.581991 1.506577 2.434584 3.535338 3.605526 18 C 3.293572 2.526084 2.894664 3.859032 4.045101 19 C 4.549035 3.802228 4.238531 5.239531 5.403667 20 C 5.145100 4.303326 5.021630 6.145845 6.230930 21 C 4.725753 3.797285 4.772047 5.950837 5.959482 22 C 3.531816 2.512761 3.624591 4.775521 4.759360 23 H 3.675908 2.708642 3.928778 5.020006 4.933558 24 H 5.565969 4.659189 5.702959 6.895832 6.865706 25 H 6.193081 5.386775 6.073349 7.194362 7.282378 26 H 5.300134 4.668724 4.896851 5.779303 5.993429 27 H 3.259654 2.727299 2.630439 3.327829 3.624201 28 H 2.171954 1.094229 2.060634 2.909272 2.944213 29 H 1.090407 2.195036 3.206805 3.133190 2.179163 30 H 1.094022 2.201676 3.016995 3.001520 2.156705 6 7 8 9 10 6 C 0.000000 7 C 1.403426 0.000000 8 C 2.420227 1.385127 0.000000 9 C 2.802866 2.412965 1.394874 0.000000 10 C 2.424990 2.782992 2.405994 1.388840 0.000000 11 C 1.399092 2.410707 2.776609 2.409383 1.391321 12 H 2.156052 3.397312 3.859618 3.385048 2.140362 13 H 3.402785 3.866456 3.390850 2.148362 1.083475 14 H 3.886273 3.393644 2.153790 1.083409 2.148728 15 H 3.399442 2.139182 1.083596 2.151408 3.388440 16 H 2.148100 1.082046 2.147640 3.396294 3.865022 17 C 4.997645 6.052245 7.336204 7.730976 6.949439 18 C 5.333046 6.272809 7.525406 7.963463 7.258683 19 C 6.644535 7.599818 8.816496 9.196532 8.437406 20 C 7.521736 8.582875 9.811493 10.115860 9.246990 21 C 7.293539 8.428583 9.673457 9.941008 9.013632 22 C 6.121030 7.252384 8.511686 8.812346 7.921622 23 H 6.255971 7.406463 8.642487 8.905136 7.988077 24 H 8.185732 9.356398 10.589065 10.807190 9.826554 25 H 8.545457 9.602833 10.812585 11.091914 10.204879 26 H 7.136916 7.995275 9.162780 9.564340 8.871711 27 H 4.803393 5.590531 6.821408 7.346976 6.777963 28 H 4.291966 5.278152 6.555790 7.001097 6.302560 29 H 2.958523 4.283072 5.291655 5.320894 4.337284 30 H 3.014897 4.315023 5.354832 5.426965 4.474363 11 12 13 14 15 11 C 0.000000 12 H 1.083066 0.000000 13 H 2.145426 2.457041 0.000000 14 H 3.392346 4.279086 2.478615 0.000000 15 H 3.860203 4.943213 4.287482 2.480301 0.000000 16 H 3.388796 4.289612 4.948477 4.290799 2.470353 17 C 5.567864 5.138741 7.547145 8.799583 8.178388 18 C 5.942114 5.594693 7.874395 9.008493 8.313712 19 C 7.148838 6.711458 8.973888 10.218755 9.606542 20 C 7.923055 7.351574 9.706416 11.146292 10.653459 21 C 7.653177 7.017746 9.450679 10.985606 10.554322 22 C 6.540270 5.959733 8.415181 9.869753 9.390756 23 H 6.621288 6.010310 8.450098 9.952159 9.533447 24 H 8.474576 7.774034 10.205824 11.843398 11.489719 25 H 8.904964 8.304930 10.624034 12.107265 11.651257 26 H 7.653128 7.279668 9.411400 10.553103 9.901064 27 H 5.530279 5.353915 7.469478 8.374881 7.544713 28 H 4.950420 4.647574 6.962399 8.065536 7.371800 29 H 3.012157 2.434409 4.810390 6.331645 6.289520 30 H 3.144551 2.607485 4.970844 6.445329 6.338785 16 17 18 19 20 16 H 0.000000 17 C 6.016306 0.000000 18 C 6.186077 1.396123 0.000000 19 C 7.525100 2.416764 1.389386 0.000000 20 C 8.551964 2.797279 2.412599 1.392560 0.000000 21 C 8.434632 2.420297 2.781166 2.405772 1.390023 22 C 7.261682 1.393898 2.404394 2.775108 2.409012 23 H 7.446746 2.148280 3.388505 3.859950 3.390211 24 H 9.385675 3.399001 3.864711 3.390146 2.149395 25 H 9.572952 3.880759 3.394298 2.151536 1.083483 26 H 7.891323 3.396098 2.144195 1.083653 2.150028 27 H 5.446482 2.147639 1.083230 2.148000 3.394195 28 H 5.230334 2.137025 3.395535 4.541269 4.782259 29 H 4.721091 3.225107 4.155754 5.313154 5.696414 30 H 4.712013 2.659772 3.016809 4.121467 4.788225 21 22 23 24 25 21 C 0.000000 22 C 1.391737 0.000000 23 H 2.147393 1.084922 0.000000 24 H 1.083576 2.147514 2.468834 0.000000 25 H 2.149409 3.392181 4.285886 2.479019 0.000000 26 H 3.388727 3.858703 4.943497 4.287218 2.478710 27 H 3.864217 3.385676 4.282658 4.947709 4.288877 28 H 3.990544 2.607118 2.363603 4.666730 5.845130 29 H 5.063478 3.830770 3.693603 5.750621 6.723477 30 H 4.575598 3.612500 3.972585 5.453488 5.768914 26 27 28 29 30 26 H 0.000000 27 H 2.470119 0.000000 28 H 5.493173 3.740194 0.000000 29 H 6.141975 4.276083 2.350631 0.000000 30 H 4.767804 2.962180 3.021943 1.763849 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 6 0 0.038058 0.558372 0.635358 2 6 0 1.185230 -0.417519 0.943489 3 8 0 0.692939 -1.703204 0.453523 4 7 0 -0.673422 -1.617378 0.200158 5 6 0 -1.076781 -0.406378 0.305103 6 6 0 -2.475705 -0.036959 0.061729 7 6 0 -3.443110 -1.014820 -0.216694 8 6 0 -4.759838 -0.653019 -0.448866 9 6 0 -5.141961 0.687905 -0.409134 10 6 0 -4.193030 1.663950 -0.133920 11 6 0 -2.869607 1.304948 0.101544 12 1 0 -2.141509 2.077997 0.314385 13 1 0 -4.479758 2.708273 -0.100815 14 1 0 -6.173218 0.965945 -0.590733 15 1 0 -5.496054 -1.419070 -0.661782 16 1 0 -3.145263 -2.054640 -0.246477 17 6 0 2.515251 -0.094846 0.313646 18 6 0 2.733467 -0.304341 -1.049311 19 6 0 3.950384 0.036948 -1.626397 20 6 0 4.963831 0.593744 -0.850428 21 6 0 4.755975 0.799023 0.508550 22 6 0 3.539211 0.449767 1.086856 23 1 0 3.386860 0.598477 2.150683 24 1 0 5.542899 1.221660 1.121956 25 1 0 5.912643 0.857627 -1.302153 26 1 0 4.111229 -0.137378 -2.683773 27 1 0 1.953970 -0.755271 -1.651336 28 1 0 1.309633 -0.522278 2.025564 29 1 0 -0.196188 1.199966 1.485343 30 1 0 0.256946 1.205314 -0.219299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249517 0.1976696 0.1912372 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 1064.0730064427 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= 1.44D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.77D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000730 -0.000005 0.000011 Ang= -0.08 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) = -709.550873679 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 6 0.000007147 -0.000023481 -0.000010043 2 6 -0.000054527 0.000024609 -0.000000964 3 8 0.000043334 -0.000007557 0.000011279 4 7 -0.000013560 0.000004279 -0.000008718 5 6 -0.000016948 0.000020431 0.000046578 6 6 0.000022539 -0.000017477 -0.000056399 7 6 -0.000013446 0.000004912 0.000008721 8 6 0.000001869 0.000000167 0.000001768 9 6 -0.000006995 0.000002852 0.000002463 10 6 0.000004899 -0.000004403 -0.000005204 11 6 0.000007022 0.000004480 0.000020554 12 1 -0.000000167 -0.000003873 0.000000759 13 1 0.000001809 -0.000001696 0.000001232 14 1 0.000000508 -0.000000126 0.000001713 15 1 -0.000001780 0.000000468 -0.000002253 16 1 -0.000000942 0.000000077 -0.000001532 17 6 -0.000001053 -0.000015056 -0.000008409 18 6 -0.000003052 0.000012107 0.000011035 19 6 0.000014586 -0.000010941 -0.000008425 20 6 -0.000016375 -0.000010072 -0.000001793 21 6 0.000006882 0.000013055 0.000007340 22 6 0.000005550 -0.000000569 -0.000003436 23 1 0.000000978 0.000002008 0.000000778 24 1 0.000000235 -0.000001113 -0.000003886 25 1 0.000002251 -0.000000756 0.000000491 26 1 -0.000003418 -0.000000038 -0.000001194 27 1 -0.000002642 0.000002483 -0.000004319 28 1 0.000012175 0.000001286 -0.000000589 29 1 0.000000853 0.000004325 0.000001293 30 1 0.000002270 -0.000000379 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056399 RMS 0.000013483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035651 RMS 0.000005653 Search for a local minimum. Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.08D-07 DEPred=-2.21D-08 R= 4.90D+00 Trust test= 4.90D+00 RLast= 2.89D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 -1 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00116 0.00307 0.01650 0.01714 Eigenvalues --- 0.01918 0.02437 0.02789 0.02792 0.02810 Eigenvalues --- 0.02821 0.02839 0.02847 0.02849 0.02852 Eigenvalues --- 0.02855 0.02859 0.02860 0.02862 0.02867 Eigenvalues --- 0.02873 0.02882 0.02902 0.04643 0.04779 Eigenvalues --- 0.05257 0.05875 0.07877 0.08557 0.09206 Eigenvalues --- 0.14515 0.15787 0.15818 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16026 Eigenvalues --- 0.16082 0.21456 0.21547 0.22006 0.22011 Eigenvalues --- 0.22035 0.22065 0.23412 0.24291 0.24937 Eigenvalues --- 0.25408 0.25767 0.27465 0.30709 0.31529 Eigenvalues --- 0.31934 0.32059 0.32192 0.32676 0.33230 Eigenvalues --- 0.33241 0.33251 0.33266 0.33277 0.33283 Eigenvalues --- 0.33320 0.33384 0.33405 0.35370 0.37616 Eigenvalues --- 0.48101 0.50266 0.50486 0.50669 0.51032 Eigenvalues --- 0.55444 0.55727 0.56522 0.56612 0.56701 Eigenvalues --- 0.56975 0.57394 0.63282 0.74429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.62782374D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66792 -0.63157 -0.03635 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071235 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90509 0.00000 -0.00000 0.00000 -0.00000 2.90509 R2 2.85510 -0.00001 0.00001 -0.00002 -0.00001 2.85509 R3 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R4 2.06740 -0.00000 -0.00000 0.00001 0.00001 2.06741 R5 2.76146 0.00003 0.00001 0.00011 0.00012 2.76158 R6 2.84702 -0.00002 0.00000 -0.00004 -0.00004 2.84698 R7 2.06779 -0.00001 -0.00000 -0.00001 -0.00001 2.06778 R8 2.63107 -0.00001 -0.00003 -0.00004 -0.00007 2.63100 R9 2.42020 -0.00001 0.00001 -0.00001 -0.00000 2.42020 R10 2.77262 0.00004 -0.00004 0.00006 0.00002 2.77263 R11 2.65209 -0.00002 0.00000 -0.00002 -0.00002 2.65208 R12 2.64390 -0.00002 0.00001 -0.00002 -0.00001 2.64389 R13 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R14 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R15 2.63593 -0.00000 -0.00001 0.00000 -0.00000 2.63593 R16 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 R17 2.62453 -0.00001 0.00001 -0.00001 -0.00000 2.62453 R18 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R19 2.62922 0.00000 -0.00001 0.00001 -0.00000 2.62921 R20 2.04747 -0.00000 0.00000 -0.00000 0.00000 2.04747 R21 2.04670 -0.00000 0.00000 -0.00000 0.00000 2.04670 R22 2.63829 0.00000 0.00001 0.00001 0.00003 2.63832 R23 2.63409 -0.00001 -0.00001 -0.00001 -0.00003 2.63406 R24 2.62556 -0.00002 -0.00001 -0.00002 -0.00004 2.62552 R25 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R26 2.63156 0.00001 0.00001 0.00002 0.00003 2.63159 R27 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R28 2.62676 -0.00001 -0.00001 -0.00002 -0.00003 2.62673 R29 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R30 2.63000 0.00000 0.00001 0.00001 0.00002 2.63003 R31 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R32 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 A1 1.76103 -0.00000 0.00001 0.00001 0.00002 1.76104 A2 1.95798 0.00000 0.00002 -0.00001 0.00001 1.95799 A3 1.96348 -0.00000 -0.00001 -0.00000 -0.00002 1.96346 A4 1.96882 0.00000 -0.00003 0.00003 -0.00000 1.96881 A5 1.93315 -0.00000 0.00002 -0.00002 0.00000 1.93315 A6 1.87968 -0.00000 0.00000 -0.00001 -0.00001 1.87967 A7 1.81308 -0.00000 -0.00000 -0.00003 -0.00003 1.81305 A8 2.02530 0.00001 0.00000 0.00005 0.00006 2.02536 A9 1.92178 -0.00000 0.00001 0.00001 0.00002 1.92180 A10 1.92375 -0.00000 0.00000 -0.00004 -0.00004 1.92371 A11 1.86047 -0.00000 -0.00000 -0.00004 -0.00004 1.86042 A12 1.91087 0.00000 -0.00001 0.00003 0.00003 1.91090 A13 1.91494 -0.00001 0.00002 -0.00002 -0.00001 1.91493 A14 1.93099 0.00001 0.00001 0.00002 0.00003 1.93102 A15 1.97067 0.00001 -0.00001 0.00000 -0.00000 1.97067 A16 2.18833 -0.00000 -0.00000 0.00001 0.00000 2.18834 A17 2.12325 -0.00001 0.00001 -0.00001 0.00000 2.12325 A18 2.11147 -0.00001 0.00001 -0.00001 -0.00000 2.11146 A19 2.10042 -0.00000 -0.00001 -0.00001 -0.00001 2.10041 A20 2.07129 0.00001 -0.00000 0.00002 0.00002 2.07131 A21 2.10195 -0.00000 0.00000 -0.00001 -0.00001 2.10194 A22 2.07749 0.00000 -0.00000 0.00000 0.00000 2.07749 A23 2.10374 0.00000 0.00000 0.00001 0.00001 2.10375 A24 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A25 2.08765 0.00000 -0.00000 0.00001 0.00001 2.08766 A26 2.09333 -0.00000 0.00000 -0.00001 -0.00001 2.09333 A27 2.08755 0.00000 -0.00000 0.00001 0.00001 2.08756 A28 2.09751 -0.00000 0.00000 -0.00001 -0.00000 2.09750 A29 2.09812 0.00000 -0.00000 0.00000 -0.00000 2.09812 A30 2.09683 -0.00000 0.00000 -0.00001 -0.00001 2.09683 A31 2.09743 0.00000 -0.00001 -0.00000 -0.00001 2.09742 A32 2.08893 0.00000 0.00000 0.00001 0.00001 2.08894 A33 2.10653 -0.00000 0.00000 -0.00001 -0.00001 2.10652 A34 2.09545 0.00000 -0.00001 0.00000 -0.00001 2.09544 A35 2.08121 0.00000 0.00001 0.00000 0.00001 2.08122 A36 2.11061 -0.00000 -0.00000 -0.00001 -0.00002 2.11059 A37 2.09473 0.00001 0.00001 0.00002 0.00003 2.09476 A38 2.07755 -0.00000 -0.00000 -0.00001 -0.00001 2.07754 A39 2.10079 0.00000 0.00000 0.00001 0.00001 2.10079 A40 2.08582 -0.00000 -0.00000 0.00000 0.00000 2.08582 A41 2.09635 -0.00000 -0.00000 -0.00001 -0.00001 2.09634 A42 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A43 2.08952 0.00000 0.00001 0.00001 0.00002 2.08953 A44 2.09441 -0.00000 -0.00001 -0.00001 -0.00001 2.09440 A45 2.08864 0.00000 -0.00000 0.00000 0.00000 2.08864 A46 2.09713 -0.00000 -0.00001 -0.00001 -0.00002 2.09711 A47 2.09739 0.00000 0.00001 0.00001 0.00002 2.09740 A48 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A49 2.09723 0.00000 0.00001 0.00001 0.00002 2.09725 A50 2.09160 -0.00000 -0.00001 -0.00001 -0.00002 2.09158 A51 2.10575 0.00000 0.00000 0.00000 0.00001 2.10575 A52 2.08785 0.00000 0.00000 0.00000 0.00001 2.08786 A53 2.08958 -0.00000 -0.00001 -0.00001 -0.00001 2.08957 D1 0.22596 -0.00000 -0.00007 0.00006 -0.00001 0.22595 D2 2.34016 -0.00001 -0.00007 0.00002 -0.00004 2.34012 D3 -1.76053 0.00000 -0.00007 0.00012 0.00005 -1.76048 D4 2.32589 0.00000 -0.00010 0.00010 0.00000 2.32590 D5 -1.84309 -0.00000 -0.00010 0.00006 -0.00004 -1.84312 D6 0.33941 0.00000 -0.00010 0.00016 0.00006 0.33947 D7 -1.83467 0.00000 -0.00009 0.00008 -0.00001 -1.83469 D8 0.27953 -0.00000 -0.00009 0.00004 -0.00005 0.27948 D9 2.46202 0.00000 -0.00009 0.00014 0.00005 2.46207 D10 -0.16331 0.00000 0.00003 -0.00005 -0.00002 -0.16333 D11 3.02420 0.00000 -0.00002 -0.00001 -0.00003 3.02418 D12 -2.25550 -0.00000 0.00002 -0.00006 -0.00004 -2.25554 D13 0.93201 -0.00000 -0.00003 -0.00002 -0.00005 0.93196 D14 1.91930 -0.00000 0.00002 -0.00005 -0.00003 1.91927 D15 -1.17637 -0.00000 -0.00002 -0.00002 -0.00004 -1.17641 D16 -0.23444 0.00000 0.00009 -0.00007 0.00002 -0.23442 D17 -2.41537 -0.00000 0.00009 -0.00009 -0.00001 -2.41537 D18 1.79555 -0.00000 0.00010 -0.00008 0.00001 1.79556 D19 -1.29561 0.00000 0.00016 0.00033 0.00049 -1.29512 D20 1.81977 0.00000 0.00020 0.00039 0.00059 1.82036 D21 0.75834 -0.00000 0.00017 0.00029 0.00046 0.75880 D22 -2.40947 0.00000 0.00020 0.00036 0.00056 -2.40891 D23 2.79952 -0.00000 0.00016 0.00024 0.00040 2.79992 D24 -0.36828 -0.00000 0.00019 0.00031 0.00050 -0.36779 D25 0.14097 0.00000 -0.00008 0.00005 -0.00003 0.14094 D26 0.02326 -0.00000 0.00003 -0.00000 0.00003 0.02329 D27 3.12087 -0.00000 0.00007 -0.00004 0.00004 3.12091 D28 -3.12265 0.00000 0.00101 -0.00011 0.00091 -3.12174 D29 0.02071 0.00000 0.00099 -0.00007 0.00092 0.02163 D30 0.06863 0.00000 0.00096 -0.00007 0.00090 0.06953 D31 -3.07119 0.00000 0.00094 -0.00003 0.00091 -3.07028 D32 -3.13803 0.00000 0.00002 0.00004 0.00006 -3.13797 D33 0.00436 0.00000 0.00002 0.00004 0.00006 0.00442 D34 0.00182 0.00000 0.00004 0.00001 0.00004 0.00187 D35 -3.13897 0.00000 0.00004 0.00000 0.00005 -3.13892 D36 3.13664 -0.00000 -0.00002 -0.00004 -0.00006 3.13658 D37 -0.00176 -0.00000 0.00001 -0.00006 -0.00005 -0.00181 D38 -0.00322 -0.00000 -0.00004 -0.00001 -0.00004 -0.00326 D39 3.14156 -0.00000 -0.00001 -0.00003 -0.00004 3.14152 D40 0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00004 D41 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D42 3.14084 0.00000 -0.00002 0.00001 -0.00002 3.14082 D43 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D44 -0.00057 -0.00000 -0.00000 -0.00001 -0.00002 -0.00059 D45 -3.14086 -0.00000 0.00002 -0.00001 0.00001 -3.14086 D46 3.14017 -0.00000 -0.00003 -0.00001 -0.00004 3.14013 D47 -0.00012 -0.00000 -0.00000 -0.00001 -0.00001 -0.00013 D48 -0.00081 0.00000 0.00001 0.00001 0.00002 -0.00080 D49 3.14157 0.00000 0.00001 0.00000 0.00001 3.14159 D50 3.13947 0.00000 -0.00002 0.00001 -0.00001 3.13947 D51 -0.00133 0.00000 -0.00002 0.00001 -0.00001 -0.00134 D52 0.00274 -0.00000 0.00001 -0.00000 0.00001 0.00276 D53 3.14117 0.00000 -0.00001 0.00002 0.00001 3.14118 D54 -3.13964 0.00000 0.00001 0.00001 0.00002 -3.13962 D55 -0.00121 0.00000 -0.00001 0.00002 0.00001 -0.00120 D56 3.10578 0.00000 0.00004 0.00009 0.00013 3.10591 D57 -0.05862 0.00000 0.00004 0.00012 0.00016 -0.05846 D58 -0.00985 0.00000 0.00001 0.00002 0.00003 -0.00982 D59 3.10894 0.00000 0.00001 0.00005 0.00006 3.10899 D60 -3.09965 -0.00000 -0.00004 -0.00009 -0.00013 -3.09978 D61 0.04665 -0.00000 -0.00005 -0.00008 -0.00013 0.04653 D62 0.01622 -0.00000 -0.00001 -0.00002 -0.00003 0.01619 D63 -3.12066 -0.00000 -0.00001 -0.00002 -0.00003 -3.12069 D64 -0.00190 -0.00000 0.00000 -0.00001 -0.00000 -0.00191 D65 3.13325 0.00000 0.00000 -0.00000 0.00000 3.13326 D66 -3.12055 -0.00000 0.00000 -0.00003 -0.00003 -3.12058 D67 0.01460 -0.00000 0.00000 -0.00003 -0.00002 0.01458 D68 0.00745 -0.00000 -0.00001 -0.00001 -0.00002 0.00743 D69 3.13981 -0.00000 0.00000 -0.00002 -0.00002 3.13978 D70 -3.12769 -0.00000 -0.00001 -0.00002 -0.00003 -3.12772 D71 0.00467 -0.00000 -0.00000 -0.00003 -0.00003 0.00464 D72 -0.00113 0.00000 0.00000 0.00002 0.00002 -0.00111 D73 3.12988 0.00000 0.00000 0.00004 0.00004 3.12992 D74 -3.13348 0.00000 -0.00001 0.00003 0.00002 -3.13346 D75 -0.00248 0.00000 -0.00001 0.00005 0.00004 -0.00243 D76 -0.01082 0.00000 0.00001 0.00000 0.00001 -0.01081 D77 3.12606 -0.00000 0.00001 -0.00000 0.00001 3.12606 D78 3.14132 -0.00000 0.00001 -0.00002 -0.00001 3.14131 D79 -0.00499 -0.00000 0.00001 -0.00003 -0.00002 -0.00501 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002705 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-1.313209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212100 -0.088086 -0.079378 2 6 0 -0.312987 -0.124462 1.454184 3 8 0 1.052304 -0.412305 1.888597 4 7 0 1.812210 -0.834174 0.800951 5 6 0 1.156685 -0.691992 -0.290059 6 6 0 1.741120 -1.039172 -1.590298 7 6 0 3.015907 -1.619610 -1.677433 8 6 0 3.558581 -1.938926 -2.911175 9 6 0 2.845468 -1.687874 -4.083399 10 6 0 1.582757 -1.114384 -4.008931 11 6 0 1.033075 -0.793531 -2.771728 12 1 0 0.047447 -0.346457 -2.730535 13 1 0 1.020806 -0.915400 -4.913661 14 1 0 3.273834 -1.940012 -5.046054 15 1 0 4.543636 -2.387441 -2.962972 16 1 0 3.567533 -1.814392 -0.767162 17 6 0 -0.815125 1.133353 2.114083 18 6 0 -0.002014 2.263636 2.216606 19 6 0 -0.491092 3.431082 2.789505 20 6 0 -1.798787 3.485419 3.265160 21 6 0 -2.611929 2.361892 3.172405 22 6 0 -2.118391 1.190748 2.605122 23 1 0 -2.752175 0.312045 2.548090 24 1 0 -3.627223 2.391942 3.549779 25 1 0 -2.177623 4.396338 3.713093 26 1 0 0.151576 4.299799 2.870815 27 1 0 1.021622 2.218171 1.865192 28 1 0 -0.927114 -0.972941 1.770813 29 1 0 -1.005741 -0.662620 -0.557951 30 1 0 -0.252199 0.930131 -0.477518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537307 0.000000 3 O 2.361516 1.461365 0.000000 4 N 2.330119 2.333852 1.392265 0.000000 5 C 1.510848 2.350406 2.199014 1.280716 0.000000 6 C 2.646226 3.784828 3.601408 2.401073 1.467215 7 C 3.913997 4.808745 4.246161 2.864993 2.498397 8 C 5.065838 6.110456 5.625816 4.248549 3.767518 9 C 5.285852 6.563911 6.364531 5.064910 4.270035 10 C 4.440292 5.866807 5.962812 4.823499 3.766957 11 C 3.049076 4.485295 4.675931 3.656876 2.486819 12 H 2.676333 4.206076 4.727627 3.977896 2.702911 13 H 5.057153 6.553933 6.820909 5.769723 4.630990 14 H 6.344229 7.642945 7.440327 6.127536 5.353444 15 H 6.018237 6.943999 6.295099 4.903106 4.635779 16 H 4.211746 4.780029 3.917305 2.549699 2.701776 17 C 2.582020 1.506555 2.434584 3.535303 3.605527 18 C 3.293368 2.526064 2.894795 3.859004 4.044959 19 C 4.548942 3.802196 4.238553 5.239461 5.403575 20 C 5.145235 4.303309 5.021543 6.145771 6.230984 21 C 4.726062 3.797285 4.771890 5.950767 5.959641 22 C 3.532124 2.512751 3.624430 4.775454 4.759507 23 H 3.676367 2.708654 3.928572 5.019952 4.933799 24 H 5.566362 4.659181 5.702746 6.895746 6.865915 25 H 6.193237 5.386759 6.073242 7.194275 7.282441 26 H 5.299947 4.668698 4.896936 5.779249 5.993275 27 H 3.259179 2.727277 2.630759 3.327829 3.623865 28 H 2.171962 1.094223 2.060651 2.909258 2.944206 29 H 1.090407 2.195043 3.206837 3.133193 2.179155 30 H 1.094025 2.201666 3.017012 3.001506 2.156705 6 7 8 9 10 6 C 0.000000 7 C 1.403418 0.000000 8 C 2.420214 1.385127 0.000000 9 C 2.802847 2.412962 1.394872 0.000000 10 C 2.424979 2.782995 2.405996 1.388840 0.000000 11 C 1.399087 2.410708 2.776608 2.409377 1.391319 12 H 2.156044 3.397308 3.859618 3.385050 2.140370 13 H 3.402780 3.866460 3.390849 2.148358 1.083475 14 H 3.886255 3.393641 2.153786 1.083409 2.148727 15 H 3.399435 2.139189 1.083597 2.151401 3.388438 16 H 2.148093 1.082047 2.147646 3.396295 3.865025 17 C 4.997670 6.052372 7.336309 7.730981 6.949351 18 C 5.332877 6.273036 7.525523 7.963206 7.258087 19 C 6.644442 7.600136 8.816722 9.196367 8.436874 20 C 7.521857 8.583228 9.811830 10.115996 9.246914 21 C 7.293807 8.428868 9.673788 9.941352 9.013960 22 C 6.121268 7.252545 8.511898 8.812643 7.921984 23 H 6.256336 7.406558 8.642690 8.905612 7.988796 24 H 8.186089 9.356681 10.589435 10.807685 9.827122 25 H 8.545600 9.603236 10.812980 11.092086 10.204811 26 H 7.136721 7.995645 9.163011 9.564015 8.870883 27 H 4.802954 5.590699 6.821385 7.346383 6.776881 28 H 4.291961 5.277878 6.555578 7.001094 6.302770 29 H 2.958510 4.282841 5.291470 5.320878 4.337474 30 H 3.014922 4.315263 5.355018 5.426958 4.474147 11 12 13 14 15 11 C 0.000000 12 H 1.083068 0.000000 13 H 2.145432 2.457063 0.000000 14 H 3.392341 4.279091 2.478607 0.000000 15 H 3.860202 4.943213 4.287473 2.480287 0.000000 16 H 3.388793 4.289601 4.948481 4.290800 2.470373 17 C 5.567754 5.138502 7.547001 8.799588 8.178558 18 C 5.941477 5.593678 7.873572 9.008223 8.314053 19 C 7.148269 6.710489 8.973099 10.218577 9.607012 20 C 7.922933 7.351204 9.706205 11.146437 10.653939 21 C 7.653461 7.017987 9.451025 10.985976 10.554673 22 C 6.540613 5.960125 8.415611 9.870069 9.390938 23 H 6.622000 6.011272 8.451019 9.952667 9.533514 24 H 8.475086 7.774598 10.206493 11.843934 11.490055 25 H 8.904843 8.304540 10.623813 12.107452 11.651816 26 H 7.652277 7.278301 9.410203 10.552751 9.901638 27 H 5.529151 5.352293 7.468073 8.374262 7.545025 28 H 4.950678 4.648053 6.962751 8.065536 7.371474 29 H 3.012428 2.435013 4.810717 6.331632 6.289254 30 H 3.144256 2.606828 4.970502 6.445321 6.339069 16 17 18 19 20 16 H 0.000000 17 C 6.016516 0.000000 18 C 6.186667 1.396137 0.000000 19 C 7.525776 2.416764 1.389367 0.000000 20 C 8.552485 2.797280 2.412594 1.392575 0.000000 21 C 8.434885 2.420300 2.781162 2.405769 1.390005 22 C 7.261742 1.393885 2.404389 2.775103 2.409006 23 H 7.446565 2.148271 3.388506 3.859944 3.390197 24 H 9.385827 3.398994 3.864706 3.390154 2.149390 25 H 9.573540 3.880761 3.394284 2.151539 1.083483 26 H 7.892209 3.396105 2.144187 1.083653 2.150033 27 H 5.447248 2.147654 1.083232 2.147979 3.394191 28 H 5.229838 2.137020 3.395582 4.541285 4.782244 29 H 4.720719 3.225155 4.155552 5.313071 5.696606 30 H 4.712393 2.659809 3.016476 4.121318 4.788430 21 22 23 24 25 21 C 0.000000 22 C 1.391750 0.000000 23 H 2.147396 1.084921 0.000000 24 H 1.083576 2.147515 2.468818 0.000000 25 H 2.149404 3.392185 4.285883 2.479035 0.000000 26 H 3.388716 3.858697 4.943491 4.287218 2.478693 27 H 3.864215 3.385673 4.282664 4.947706 4.288860 28 H 3.990510 2.607060 2.363514 4.666664 5.845117 29 H 5.063899 3.831187 3.694252 5.751171 6.723703 30 H 4.576046 3.612930 3.973187 5.454063 5.769148 26 27 28 29 30 26 H 0.000000 27 H 2.470108 0.000000 28 H 5.493211 3.740278 0.000000 29 H 6.141777 4.275604 2.350665 0.000000 30 H 4.767497 2.961411 3.021951 1.763846 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 6 0 0.038008 0.557632 0.636104 2 6 0 1.185233 -0.418608 0.942934 3 8 0 0.692949 -1.703703 0.451228 4 7 0 -0.673375 -1.617554 0.197971 5 6 0 -1.076790 -0.406716 0.304559 6 6 0 -2.475746 -0.037033 0.061709 7 6 0 -3.443308 -1.014657 -0.216959 8 6 0 -4.760042 -0.652594 -0.448696 9 6 0 -5.141997 0.688354 -0.408257 10 6 0 -4.192906 1.664162 -0.132757 11 6 0 -2.869480 1.304895 0.102271 12 1 0 -2.141241 2.077747 0.315355 13 1 0 -4.479519 2.708498 -0.099093 14 1 0 -6.173261 0.966596 -0.589511 15 1 0 -5.496401 -1.418453 -0.661808 16 1 0 -3.145582 -2.054496 -0.247271 17 6 0 2.515238 -0.095132 0.313522 18 6 0 2.733253 -0.302340 -1.049832 19 6 0 3.950209 0.039531 -1.626445 20 6 0 4.963932 0.594649 -0.849609 21 6 0 4.756278 0.797671 0.509720 22 6 0 3.539442 0.447824 1.087549 23 1 0 3.387252 0.594775 2.151643 24 1 0 5.543380 1.219017 1.123784 25 1 0 5.912789 0.858967 -1.300987 26 1 0 4.110901 -0.133008 -2.684137 27 1 0 1.953535 -0.751940 -1.652569 28 1 0 1.309621 -0.524856 2.024860 29 1 0 -0.196276 1.198089 1.486935 30 1 0 0.256881 1.205722 -0.217690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5251314 0.1976657 0.1912338 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 1064.0729802198 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= 1.44D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.77D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000593 -0.000006 0.000007 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) = -709.550873758 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 6 0.000004549 -0.000015987 -0.000008079 2 6 -0.000033339 0.000015429 -0.000002820 3 8 0.000020910 -0.000001227 0.000013121 4 7 -0.000004637 -0.000002176 -0.000017061 5 6 -0.000013199 0.000016244 0.000043177 6 6 0.000016269 -0.000012735 -0.000044774 7 6 -0.000009288 0.000005510 0.000007642 8 6 0.000003063 -0.000000703 0.000000969 9 6 -0.000005815 0.000001768 0.000000682 10 6 0.000004577 -0.000004215 -0.000006321 11 6 0.000003728 0.000002376 0.000018245 12 1 0.000000466 -0.000003385 -0.000000224 13 1 0.000001138 -0.000001562 0.000001808 14 1 0.000000287 0.000000013 0.000001821 15 1 -0.000001877 0.000000611 -0.000001191 16 1 -0.000000429 0.000000290 -0.000001737 17 6 0.000004232 -0.000006318 -0.000004472 18 6 -0.000002577 0.000002157 0.000004552 19 6 0.000004990 -0.000002917 -0.000003327 20 6 -0.000005196 -0.000002635 -0.000002306 21 6 0.000002613 0.000001906 0.000002775 22 6 -0.000001910 0.000002712 0.000000386 23 1 0.000001894 0.000001371 0.000001014 24 1 0.000000782 -0.000000057 -0.000002567 25 1 0.000000965 -0.000001274 -0.000000199 26 1 -0.000002406 -0.000000549 -0.000001286 27 1 -0.000001845 0.000001874 -0.000002051 28 1 0.000009547 0.000001336 -0.000000906 29 1 0.000000984 0.000003390 0.000000860 30 1 0.000001524 -0.000001245 0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044774 RMS 0.000009673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029254 RMS 0.000003930 Search for a local minimum. Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.92D-08 DEPred=-1.31D-08 R= 6.03D+00 Trust test= 6.03D+00 RLast= 2.24D-03 DXMaxT set to 3.49D-01 ITU= 0 0 0 0 -1 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00120 0.00308 0.01640 0.01720 Eigenvalues --- 0.01890 0.02406 0.02744 0.02790 0.02808 Eigenvalues --- 0.02819 0.02835 0.02843 0.02847 0.02852 Eigenvalues --- 0.02854 0.02855 0.02859 0.02860 0.02863 Eigenvalues --- 0.02869 0.02877 0.02898 0.04579 0.04677 Eigenvalues --- 0.05223 0.05883 0.07879 0.08459 0.09212 Eigenvalues --- 0.14413 0.15737 0.15824 0.15967 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16088 0.20936 0.21744 0.21999 0.22008 Eigenvalues --- 0.22032 0.22081 0.23328 0.24085 0.24946 Eigenvalues --- 0.25316 0.25848 0.26903 0.29249 0.31500 Eigenvalues --- 0.31716 0.32007 0.32064 0.32479 0.33230 Eigenvalues --- 0.33240 0.33251 0.33265 0.33277 0.33283 Eigenvalues --- 0.33320 0.33385 0.33396 0.35194 0.37845 Eigenvalues --- 0.43883 0.50266 0.50484 0.50625 0.50902 Eigenvalues --- 0.53104 0.55720 0.56483 0.56579 0.56660 Eigenvalues --- 0.56763 0.56992 0.59733 0.73502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.82180517D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32116 -0.32116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024522 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90509 0.00000 -0.00000 0.00001 0.00001 2.90510 R2 2.85509 -0.00001 -0.00000 -0.00002 -0.00003 2.85506 R3 2.06057 -0.00000 -0.00000 -0.00001 -0.00001 2.06057 R4 2.06741 -0.00000 0.00000 -0.00000 0.00000 2.06741 R5 2.76158 0.00002 0.00004 0.00006 0.00010 2.76168 R6 2.84698 -0.00001 -0.00001 -0.00003 -0.00004 2.84694 R7 2.06778 -0.00001 -0.00000 -0.00001 -0.00002 2.06777 R8 2.63100 0.00000 -0.00002 0.00000 -0.00002 2.63098 R9 2.42020 -0.00001 -0.00000 -0.00002 -0.00002 2.42019 R10 2.77263 0.00003 0.00001 0.00007 0.00007 2.77271 R11 2.65208 -0.00001 -0.00000 -0.00002 -0.00002 2.65205 R12 2.64389 -0.00001 -0.00000 -0.00003 -0.00003 2.64386 R13 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R14 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R15 2.63593 -0.00000 -0.00000 0.00000 0.00000 2.63593 R16 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 R17 2.62453 -0.00001 -0.00000 -0.00001 -0.00001 2.62452 R18 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R19 2.62921 0.00000 -0.00000 0.00001 0.00001 2.62922 R20 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R21 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R22 2.63832 -0.00000 0.00001 -0.00000 0.00001 2.63832 R23 2.63406 -0.00000 -0.00001 0.00000 -0.00001 2.63405 R24 2.62552 -0.00001 -0.00001 -0.00001 -0.00002 2.62550 R25 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R26 2.63159 0.00000 0.00001 0.00000 0.00001 2.63160 R27 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R28 2.62673 -0.00001 -0.00001 -0.00001 -0.00002 2.62671 R29 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04748 R30 2.63003 -0.00000 0.00001 -0.00000 0.00000 2.63003 R31 2.04766 -0.00000 -0.00000 -0.00000 -0.00000 2.04766 R32 2.05020 -0.00000 -0.00000 -0.00000 -0.00000 2.05020 A1 1.76104 -0.00000 0.00001 0.00001 0.00001 1.76106 A2 1.95799 0.00000 0.00000 0.00001 0.00001 1.95800 A3 1.96346 -0.00000 -0.00001 -0.00002 -0.00003 1.96343 A4 1.96881 0.00000 -0.00000 0.00003 0.00003 1.96885 A5 1.93315 -0.00000 0.00000 -0.00002 -0.00002 1.93313 A6 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A7 1.81305 -0.00000 -0.00001 -0.00001 -0.00002 1.81303 A8 2.02536 0.00000 0.00002 0.00003 0.00005 2.02541 A9 1.92180 -0.00000 0.00001 -0.00001 0.00000 1.92180 A10 1.92371 -0.00000 -0.00001 -0.00002 -0.00003 1.92368 A11 1.86042 -0.00000 -0.00001 -0.00004 -0.00005 1.86037 A12 1.91090 0.00000 0.00001 0.00003 0.00004 1.91094 A13 1.91493 -0.00001 -0.00000 -0.00002 -0.00002 1.91491 A14 1.93102 0.00000 0.00001 0.00000 0.00001 1.93103 A15 1.97067 0.00001 -0.00000 0.00002 0.00002 1.97068 A16 2.18834 -0.00000 0.00000 0.00000 0.00000 2.18834 A17 2.12325 -0.00001 0.00000 -0.00002 -0.00002 2.12323 A18 2.11146 -0.00000 -0.00000 -0.00002 -0.00002 2.11144 A19 2.10041 -0.00000 -0.00000 -0.00000 -0.00001 2.10040 A20 2.07131 0.00001 0.00001 0.00002 0.00003 2.07134 A21 2.10194 -0.00000 -0.00000 -0.00001 -0.00001 2.10193 A22 2.07749 0.00000 0.00000 0.00001 0.00001 2.07750 A23 2.10375 0.00000 0.00000 0.00000 0.00001 2.10375 A24 2.10220 -0.00000 -0.00000 -0.00000 -0.00000 2.10220 A25 2.08766 0.00000 0.00000 0.00001 0.00002 2.08767 A26 2.09333 -0.00000 -0.00000 -0.00001 -0.00001 2.09331 A27 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A28 2.09750 -0.00000 -0.00000 -0.00001 -0.00001 2.09750 A29 2.09812 0.00000 -0.00000 0.00000 0.00000 2.09812 A30 2.09683 -0.00000 -0.00000 -0.00001 -0.00001 2.09682 A31 2.09742 0.00000 -0.00000 0.00000 -0.00000 2.09742 A32 2.08894 0.00000 0.00000 0.00000 0.00001 2.08895 A33 2.10652 -0.00000 -0.00000 -0.00001 -0.00001 2.10651 A34 2.09544 0.00000 -0.00000 0.00001 0.00000 2.09544 A35 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08123 A36 2.11059 -0.00000 -0.00001 -0.00001 -0.00001 2.11058 A37 2.09476 0.00000 0.00001 0.00001 0.00002 2.09478 A38 2.07754 -0.00000 -0.00000 -0.00000 -0.00001 2.07753 A39 2.10079 0.00000 0.00000 0.00000 0.00001 2.10080 A40 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A41 2.09634 -0.00000 -0.00000 -0.00000 -0.00001 2.09634 A42 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A43 2.08953 0.00000 0.00001 0.00000 0.00001 2.08954 A44 2.09440 -0.00000 -0.00000 -0.00000 -0.00001 2.09439 A45 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A46 2.09711 -0.00000 -0.00001 -0.00000 -0.00001 2.09710 A47 2.09740 0.00000 0.00001 0.00000 0.00001 2.09741 A48 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A49 2.09725 0.00000 0.00001 0.00000 0.00001 2.09726 A50 2.09158 -0.00000 -0.00001 -0.00000 -0.00001 2.09157 A51 2.10575 0.00000 0.00000 0.00000 0.00000 2.10576 A52 2.08786 -0.00000 0.00000 -0.00000 -0.00000 2.08786 A53 2.08957 0.00000 -0.00000 0.00000 -0.00000 2.08956 D1 0.22595 -0.00000 -0.00000 0.00001 0.00000 0.22595 D2 2.34012 -0.00000 -0.00001 -0.00001 -0.00002 2.34010 D3 -1.76048 0.00000 0.00002 0.00006 0.00007 -1.76041 D4 2.32590 0.00000 0.00000 0.00005 0.00005 2.32595 D5 -1.84312 -0.00000 -0.00001 0.00004 0.00003 -1.84309 D6 0.33947 0.00000 0.00002 0.00010 0.00012 0.33959 D7 -1.83469 0.00000 -0.00000 0.00004 0.00003 -1.83465 D8 0.27948 -0.00000 -0.00002 0.00002 0.00001 0.27949 D9 2.46207 0.00000 0.00001 0.00009 0.00010 2.46217 D10 -0.16333 0.00000 -0.00001 0.00000 -0.00000 -0.16333 D11 3.02418 0.00000 -0.00001 0.00002 0.00001 3.02419 D12 -2.25554 -0.00000 -0.00001 -0.00002 -0.00003 -2.25557 D13 0.93196 -0.00000 -0.00002 -0.00000 -0.00002 0.93194 D14 1.91927 -0.00000 -0.00001 -0.00003 -0.00004 1.91923 D15 -1.17641 -0.00000 -0.00001 -0.00001 -0.00002 -1.17643 D16 -0.23442 0.00000 0.00001 -0.00002 -0.00001 -0.23442 D17 -2.41537 -0.00000 -0.00000 -0.00003 -0.00003 -2.41540 D18 1.79556 -0.00000 0.00000 -0.00004 -0.00004 1.79552 D19 -1.29512 0.00000 0.00016 0.00009 0.00025 -1.29486 D20 1.82036 0.00000 0.00019 0.00011 0.00030 1.82066 D21 0.75880 -0.00000 0.00015 0.00008 0.00023 0.75903 D22 -2.40891 0.00000 0.00018 0.00010 0.00028 -2.40863 D23 2.79992 -0.00000 0.00013 0.00005 0.00018 2.80010 D24 -0.36779 -0.00000 0.00016 0.00007 0.00023 -0.36756 D25 0.14094 0.00000 -0.00001 0.00002 0.00001 0.14095 D26 0.02329 -0.00000 0.00001 -0.00002 -0.00001 0.02328 D27 3.12091 -0.00000 0.00001 -0.00004 -0.00002 3.12089 D28 -3.12174 0.00000 0.00029 -0.00011 0.00018 -3.12156 D29 0.02163 0.00000 0.00030 -0.00008 0.00021 0.02185 D30 0.06953 -0.00000 0.00029 -0.00009 0.00020 0.06972 D31 -3.07028 0.00000 0.00029 -0.00006 0.00023 -3.07005 D32 -3.13797 0.00000 0.00002 0.00003 0.00005 -3.13792 D33 0.00442 0.00000 0.00002 0.00003 0.00005 0.00447 D34 0.00187 0.00000 0.00001 0.00000 0.00002 0.00188 D35 -3.13892 0.00000 0.00002 0.00000 0.00002 -3.13891 D36 3.13658 -0.00000 -0.00002 -0.00003 -0.00005 3.13653 D37 -0.00181 -0.00000 -0.00002 -0.00005 -0.00007 -0.00188 D38 -0.00326 -0.00000 -0.00001 -0.00000 -0.00002 -0.00328 D39 3.14152 -0.00000 -0.00001 -0.00002 -0.00004 3.14149 D40 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D41 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D42 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14082 D43 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D44 -0.00059 -0.00000 -0.00001 -0.00001 -0.00002 -0.00061 D45 -3.14086 -0.00000 0.00000 -0.00001 -0.00001 -3.14087 D46 3.14013 -0.00000 -0.00001 -0.00001 -0.00002 3.14011 D47 -0.00013 -0.00000 -0.00000 -0.00001 -0.00002 -0.00015 D48 -0.00080 0.00000 0.00001 0.00001 0.00001 -0.00078 D49 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D50 3.13947 0.00000 -0.00000 0.00001 0.00001 3.13948 D51 -0.00134 0.00000 -0.00000 0.00001 0.00000 -0.00133 D52 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D53 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D54 -3.13962 0.00000 0.00001 0.00000 0.00001 -3.13961 D55 -0.00120 0.00000 0.00000 0.00002 0.00003 -0.00117 D56 3.10591 0.00000 0.00004 0.00003 0.00007 3.10598 D57 -0.05846 0.00000 0.00005 0.00004 0.00009 -0.05837 D58 -0.00982 0.00000 0.00001 0.00001 0.00002 -0.00980 D59 3.10899 0.00000 0.00002 0.00002 0.00004 3.10903 D60 -3.09978 -0.00000 -0.00004 -0.00002 -0.00007 -3.09985 D61 0.04653 -0.00000 -0.00004 -0.00001 -0.00005 0.04647 D62 0.01619 -0.00000 -0.00001 -0.00001 -0.00002 0.01617 D63 -3.12069 0.00000 -0.00001 0.00001 -0.00000 -3.12069 D64 -0.00191 -0.00000 -0.00000 -0.00001 -0.00001 -0.00191 D65 3.13326 0.00000 0.00000 -0.00000 -0.00000 3.13325 D66 -3.12058 -0.00000 -0.00001 -0.00002 -0.00003 -3.12061 D67 0.01458 -0.00000 -0.00001 -0.00002 -0.00002 0.01456 D68 0.00743 -0.00000 -0.00001 -0.00000 -0.00001 0.00742 D69 3.13978 -0.00000 -0.00001 -0.00002 -0.00003 3.13976 D70 -3.12772 -0.00000 -0.00001 -0.00001 -0.00001 -3.12773 D71 0.00464 -0.00000 -0.00001 -0.00002 -0.00003 0.00461 D72 -0.00111 0.00000 0.00001 0.00001 0.00001 -0.00110 D73 3.12992 0.00000 0.00001 0.00002 0.00004 3.12996 D74 -3.13346 0.00000 0.00001 0.00002 0.00003 -3.13344 D75 -0.00243 0.00000 0.00001 0.00004 0.00005 -0.00238 D76 -0.01081 0.00000 0.00000 -0.00000 0.00000 -0.01081 D77 3.12606 -0.00000 0.00000 -0.00001 -0.00001 3.12605 D78 3.14131 -0.00000 -0.00000 -0.00002 -0.00002 3.14128 D79 -0.00501 -0.00000 -0.00001 -0.00003 -0.00004 -0.00504 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-5.017318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,30) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4614 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5066 -DE/DX = 0.0 ! ! R7 R(2,28) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4034 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3991 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R14 R(7,16) 1.082 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3949 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0836 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R18 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3913 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0835 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0831 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3961 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3939 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3894 -DE/DX = 0.0 ! ! R25 R(18,27) 1.0832 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3926 -DE/DX = 0.0 ! ! R27 R(19,26) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.39 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0835 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3917 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.9004 -DE/DX = 0.0 ! ! A2 A(2,1,29) 112.1847 -DE/DX = 0.0 ! ! A3 A(2,1,30) 112.4981 -DE/DX = 0.0 ! ! A4 A(5,1,29) 112.8047 -DE/DX = 0.0 ! ! A5 A(5,1,30) 110.7613 -DE/DX = 0.0 ! ! A6 A(29,1,30) 107.6973 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.8801 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.0445 -DE/DX = 0.0 ! ! A9 A(1,2,28) 110.111 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.2203 -DE/DX = 0.0 ! ! A11 A(3,2,28) 106.5945 -DE/DX = 0.0 ! ! A12 A(17,2,28) 109.4862 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.7174 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.6394 -DE/DX = 0.0 ! ! A15 A(1,5,4) 112.9109 -DE/DX = 0.0 ! ! A16 A(1,5,6) 125.3826 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.6532 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9779 -DE/DX = 0.0 ! ! A19 A(5,6,11) 120.3446 -DE/DX = 0.0 ! ! A20 A(7,6,11) 118.6774 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.4326 -DE/DX = 0.0 ! ! A22 A(6,7,16) 119.0317 -DE/DX = 0.0 ! ! A23 A(8,7,16) 120.5357 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.4473 -DE/DX = 0.0 ! ! A25 A(7,8,15) 119.614 -DE/DX = 0.0 ! ! A26 A(9,8,15) 119.9387 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.6084 -DE/DX = 0.0 ! ! A28 A(8,9,14) 120.1782 -DE/DX = 0.0 ! ! A29 A(10,9,14) 120.2134 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.1394 -DE/DX = 0.0 ! ! A31 A(9,10,13) 120.1732 -DE/DX = 0.0 ! ! A32 A(11,10,13) 119.6874 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.6947 -DE/DX = 0.0 ! ! A34 A(6,11,12) 120.0598 -DE/DX = 0.0 ! ! A35 A(10,11,12) 119.2453 -DE/DX = 0.0 ! ! A36 A(2,17,18) 120.9281 -DE/DX = 0.0 ! ! A37 A(2,17,22) 120.021 -DE/DX = 0.0 ! ! A38 A(18,17,22) 119.0343 -DE/DX = 0.0 ! ! A39 A(17,18,19) 120.3667 -DE/DX = 0.0 ! ! A40 A(17,18,27) 119.5088 -DE/DX = 0.0 ! ! A41 A(19,18,27) 120.1116 -DE/DX = 0.0 ! ! A42 A(18,19,20) 120.2775 -DE/DX = 0.0 ! ! A43 A(18,19,26) 119.7214 -DE/DX = 0.0 ! ! A44 A(20,19,26) 120.0001 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.67 -DE/DX = 0.0 ! ! A46 A(19,20,25) 120.1555 -DE/DX = 0.0 ! ! A47 A(21,20,25) 120.1723 -DE/DX = 0.0 ! ! A48 A(20,21,22) 119.9947 -DE/DX = 0.0 ! ! A49 A(20,21,24) 120.1637 -DE/DX = 0.0 ! ! A50 A(22,21,24) 119.8388 -DE/DX = 0.0 ! ! A51 A(17,22,21) 120.6507 -DE/DX = 0.0 ! ! A52 A(17,22,23) 119.6255 -DE/DX = 0.0 ! ! A53 A(21,22,23) 119.7233 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 12.946 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) 134.079 -DE/DX = 0.0 ! ! D3 D(5,1,2,28) -100.868 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) 133.264 -DE/DX = 0.0 ! ! D5 D(29,1,2,17) -105.6031 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) 19.4499 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -105.1198 -DE/DX = 0.0 ! ! D8 D(30,1,2,17) 16.0132 -DE/DX = 0.0 ! ! D9 D(30,1,2,28) 141.0661 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -9.3578 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 173.2725 -DE/DX = 0.0 ! ! D12 D(29,1,5,4) -129.2328 -DE/DX = 0.0 ! ! D13 D(29,1,5,6) 53.3976 -DE/DX = 0.0 ! ! D14 D(30,1,5,4) 109.9662 -DE/DX = 0.0 ! ! D15 D(30,1,5,6) -67.4034 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -13.4311 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -138.3905 -DE/DX = 0.0 ! ! D18 D(28,2,3,4) 102.8781 -DE/DX = 0.0 ! ! D19 D(1,2,17,18) -74.2046 -DE/DX = 0.0 ! ! D20 D(1,2,17,22) 104.2991 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) 43.4759 -DE/DX = 0.0 ! ! D22 D(3,2,17,22) -138.0204 -DE/DX = 0.0 ! ! D23 D(28,2,17,18) 160.4237 -DE/DX = 0.0 ! ! D24 D(28,2,17,22) -21.0725 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 8.0752 -DE/DX = 0.0 ! ! D26 D(3,4,5,1) 1.3343 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 178.815 -DE/DX = 0.0 ! ! D28 D(1,5,6,7) -178.8627 -DE/DX = 0.0 ! ! D29 D(1,5,6,11) 1.2395 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 3.9838 -DE/DX = 0.0 ! ! D31 D(4,5,6,11) -175.9141 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7925 -DE/DX = 0.0 ! ! D33 D(5,6,7,16) 0.2534 -DE/DX = 0.0 ! ! D34 D(11,6,7,8) 0.107 -DE/DX = 0.0 ! ! D35 D(11,6,7,16) -179.8471 -DE/DX = 0.0 ! ! D36 D(5,6,11,10) 179.7131 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -0.1038 -DE/DX = 0.0 ! ! D38 D(7,6,11,10) -0.1871 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 179.9961 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) 0.0022 -DE/DX = 0.0 ! ! D41 D(6,7,8,15) -179.9482 -DE/DX = 0.0 ! ! D42 D(16,7,8,9) 179.9556 -DE/DX = 0.0 ! ! D43 D(16,7,8,15) 0.0052 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) -0.0339 -DE/DX = 0.0 ! ! D45 D(7,8,9,14) -179.9578 -DE/DX = 0.0 ! ! D46 D(15,8,9,10) 179.9164 -DE/DX = 0.0 ! ! D47 D(15,8,9,14) -0.0075 -DE/DX = 0.0 ! ! D48 D(8,9,10,11) -0.0457 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) -180.0004 -DE/DX = 0.0 ! ! D50 D(14,9,10,11) 179.8782 -DE/DX = 0.0 ! ! D51 D(14,9,10,13) -0.0765 -DE/DX = 0.0 ! ! D52 D(9,10,11,6) 0.158 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 179.9764 -DE/DX = 0.0 ! ! D54 D(13,10,11,6) -179.887 -DE/DX = 0.0 ! ! D55 D(13,10,11,12) -0.0687 -DE/DX = 0.0 ! ! D56 D(2,17,18,19) 177.9557 -DE/DX = 0.0 ! ! D57 D(2,17,18,27) -3.3496 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -0.5626 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) 178.1321 -DE/DX = 0.0 ! ! D60 D(2,17,22,21) -177.6044 -DE/DX = 0.0 ! ! D61 D(2,17,22,23) 2.6658 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) 0.9276 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -178.8022 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.1093 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) 179.5223 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -178.7962 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.8355 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.4255 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.8963 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) -179.2051 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.2657 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) -0.0636 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) 179.3314 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) -179.5342 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) -0.1393 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) -0.6195 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) 179.1101 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) 179.9836 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) -0.2868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212100 -0.088086 -0.079378 2 6 0 -0.312987 -0.124462 1.454184 3 8 0 1.052304 -0.412305 1.888597 4 7 0 1.812210 -0.834174 0.800951 5 6 0 1.156685 -0.691992 -0.290059 6 6 0 1.741120 -1.039172 -1.590298 7 6 0 3.015907 -1.619610 -1.677433 8 6 0 3.558581 -1.938926 -2.911175 9 6 0 2.845468 -1.687874 -4.083399 10 6 0 1.582757 -1.114384 -4.008931 11 6 0 1.033075 -0.793531 -2.771728 12 1 0 0.047447 -0.346457 -2.730535 13 1 0 1.020806 -0.915400 -4.913661 14 1 0 3.273834 -1.940012 -5.046054 15 1 0 4.543636 -2.387441 -2.962972 16 1 0 3.567533 -1.814392 -0.767162 17 6 0 -0.815125 1.133353 2.114083 18 6 0 -0.002014 2.263636 2.216606 19 6 0 -0.491092 3.431082 2.789505 20 6 0 -1.798787 3.485419 3.265160 21 6 0 -2.611929 2.361892 3.172405 22 6 0 -2.118391 1.190748 2.605122 23 1 0 -2.752175 0.312045 2.548090 24 1 0 -3.627223 2.391942 3.549779 25 1 0 -2.177623 4.396338 3.713093 26 1 0 0.151576 4.299799 2.870815 27 1 0 1.021622 2.218171 1.865192 28 1 0 -0.927114 -0.972941 1.770813 29 1 0 -1.005741 -0.662620 -0.557951 30 1 0 -0.252199 0.930131 -0.477518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537307 0.000000 3 O 2.361516 1.461365 0.000000 4 N 2.330119 2.333852 1.392265 0.000000 5 C 1.510848 2.350406 2.199014 1.280716 0.000000 6 C 2.646226 3.784828 3.601408 2.401073 1.467215 7 C 3.913997 4.808745 4.246161 2.864993 2.498397 8 C 5.065838 6.110456 5.625816 4.248549 3.767518 9 C 5.285852 6.563911 6.364531 5.064910 4.270035 10 C 4.440292 5.866807 5.962812 4.823499 3.766957 11 C 3.049076 4.485295 4.675931 3.656876 2.486819 12 H 2.676333 4.206076 4.727627 3.977896 2.702911 13 H 5.057153 6.553933 6.820909 5.769723 4.630990 14 H 6.344229 7.642945 7.440327 6.127536 5.353444 15 H 6.018237 6.943999 6.295099 4.903106 4.635779 16 H 4.211746 4.780029 3.917305 2.549699 2.701776 17 C 2.582020 1.506555 2.434584 3.535303 3.605527 18 C 3.293368 2.526064 2.894795 3.859004 4.044959 19 C 4.548942 3.802196 4.238553 5.239461 5.403575 20 C 5.145235 4.303309 5.021543 6.145771 6.230984 21 C 4.726062 3.797285 4.771890 5.950767 5.959641 22 C 3.532124 2.512751 3.624430 4.775454 4.759507 23 H 3.676367 2.708654 3.928572 5.019952 4.933799 24 H 5.566362 4.659181 5.702746 6.895746 6.865915 25 H 6.193237 5.386759 6.073242 7.194275 7.282441 26 H 5.299947 4.668698 4.896936 5.779249 5.993275 27 H 3.259179 2.727277 2.630759 3.327829 3.623865 28 H 2.171962 1.094223 2.060651 2.909258 2.944206 29 H 1.090407 2.195043 3.206837 3.133193 2.179155 30 H 1.094025 2.201666 3.017012 3.001506 2.156705 6 7 8 9 10 6 C 0.000000 7 C 1.403418 0.000000 8 C 2.420214 1.385127 0.000000 9 C 2.802847 2.412962 1.394872 0.000000 10 C 2.424979 2.782995 2.405996 1.388840 0.000000 11 C 1.399087 2.410708 2.776608 2.409377 1.391319 12 H 2.156044 3.397308 3.859618 3.385050 2.140370 13 H 3.402780 3.866460 3.390849 2.148358 1.083475 14 H 3.886255 3.393641 2.153786 1.083409 2.148727 15 H 3.399435 2.139189 1.083597 2.151401 3.388438 16 H 2.148093 1.082047 2.147646 3.396295 3.865025 17 C 4.997670 6.052372 7.336309 7.730981 6.949351 18 C 5.332877 6.273036 7.525523 7.963206 7.258087 19 C 6.644442 7.600136 8.816722 9.196367 8.436874 20 C 7.521857 8.583228 9.811830 10.115996 9.246914 21 C 7.293807 8.428868 9.673788 9.941352 9.013960 22 C 6.121268 7.252545 8.511898 8.812643 7.921984 23 H 6.256336 7.406558 8.642690 8.905612 7.988796 24 H 8.186089 9.356681 10.589435 10.807685 9.827122 25 H 8.545600 9.603236 10.812980 11.092086 10.204811 26 H 7.136721 7.995645 9.163011 9.564015 8.870883 27 H 4.802954 5.590699 6.821385 7.346383 6.776881 28 H 4.291961 5.277878 6.555578 7.001094 6.302770 29 H 2.958510 4.282841 5.291470 5.320878 4.337474 30 H 3.014922 4.315263 5.355018 5.426958 4.474147 11 12 13 14 15 11 C 0.000000 12 H 1.083068 0.000000 13 H 2.145432 2.457063 0.000000 14 H 3.392341 4.279091 2.478607 0.000000 15 H 3.860202 4.943213 4.287473 2.480287 0.000000 16 H 3.388793 4.289601 4.948481 4.290800 2.470373 17 C 5.567754 5.138502 7.547001 8.799588 8.178558 18 C 5.941477 5.593678 7.873572 9.008223 8.314053 19 C 7.148269 6.710489 8.973099 10.218577 9.607012 20 C 7.922933 7.351204 9.706205 11.146437 10.653939 21 C 7.653461 7.017987 9.451025 10.985976 10.554673 22 C 6.540613 5.960125 8.415611 9.870069 9.390938 23 H 6.622000 6.011272 8.451019 9.952667 9.533514 24 H 8.475086 7.774598 10.206493 11.843934 11.490055 25 H 8.904843 8.304540 10.623813 12.107452 11.651816 26 H 7.652277 7.278301 9.410203 10.552751 9.901638 27 H 5.529151 5.352293 7.468073 8.374262 7.545025 28 H 4.950678 4.648053 6.962751 8.065536 7.371474 29 H 3.012428 2.435013 4.810717 6.331632 6.289254 30 H 3.144256 2.606828 4.970502 6.445321 6.339069 16 17 18 19 20 16 H 0.000000 17 C 6.016516 0.000000 18 C 6.186667 1.396137 0.000000 19 C 7.525776 2.416764 1.389367 0.000000 20 C 8.552485 2.797280 2.412594 1.392575 0.000000 21 C 8.434885 2.420300 2.781162 2.405769 1.390005 22 C 7.261742 1.393885 2.404389 2.775103 2.409006 23 H 7.446565 2.148271 3.388506 3.859944 3.390197 24 H 9.385827 3.398994 3.864706 3.390154 2.149390 25 H 9.573540 3.880761 3.394284 2.151539 1.083483 26 H 7.892209 3.396105 2.144187 1.083653 2.150033 27 H 5.447248 2.147654 1.083232 2.147979 3.394191 28 H 5.229838 2.137020 3.395582 4.541285 4.782244 29 H 4.720719 3.225155 4.155552 5.313071 5.696606 30 H 4.712393 2.659809 3.016476 4.121318 4.788430 21 22 23 24 25 21 C 0.000000 22 C 1.391750 0.000000 23 H 2.147396 1.084921 0.000000 24 H 1.083576 2.147515 2.468818 0.000000 25 H 2.149404 3.392185 4.285883 2.479035 0.000000 26 H 3.388716 3.858697 4.943491 4.287218 2.478693 27 H 3.864215 3.385673 4.282664 4.947706 4.288860 28 H 3.990510 2.607060 2.363514 4.666664 5.845117 29 H 5.063899 3.831187 3.694252 5.751171 6.723703 30 H 4.576046 3.612930 3.973187 5.454063 5.769148 26 27 28 29 30 26 H 0.000000 27 H 2.470108 0.000000 28 H 5.493211 3.740278 0.000000 29 H 6.141777 4.275604 2.350665 0.000000 30 H 4.767497 2.961411 3.021951 1.763846 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 6 0 0.038008 0.557632 0.636104 2 6 0 1.185233 -0.418608 0.942934 3 8 0 0.692949 -1.703703 0.451228 4 7 0 -0.673375 -1.617554 0.197971 5 6 0 -1.076790 -0.406716 0.304559 6 6 0 -2.475746 -0.037033 0.061709 7 6 0 -3.443308 -1.014657 -0.216959 8 6 0 -4.760042 -0.652594 -0.448696 9 6 0 -5.141997 0.688354 -0.408257 10 6 0 -4.192906 1.664162 -0.132757 11 6 0 -2.869480 1.304895 0.102271 12 1 0 -2.141241 2.077747 0.315355 13 1 0 -4.479519 2.708498 -0.099093 14 1 0 -6.173261 0.966596 -0.589511 15 1 0 -5.496401 -1.418453 -0.661808 16 1 0 -3.145582 -2.054496 -0.247271 17 6 0 2.515238 -0.095132 0.313522 18 6 0 2.733253 -0.302340 -1.049832 19 6 0 3.950209 0.039531 -1.626445 20 6 0 4.963932 0.594649 -0.849609 21 6 0 4.756278 0.797671 0.509720 22 6 0 3.539442 0.447824 1.087549 23 1 0 3.387252 0.594775 2.151643 24 1 0 5.543380 1.219017 1.123784 25 1 0 5.912789 0.858967 -1.300987 26 1 0 4.110901 -0.133008 -2.684137 27 1 0 1.953535 -0.751940 -1.652569 28 1 0 1.309621 -0.524856 2.024860 29 1 0 -0.196276 1.198089 1.486935 30 1 0 0.256881 1.205722 -0.217690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5251314 0.1976657 0.1912338 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16835 -14.36456 -10.24195 -10.22082 -10.19863 Alpha occ. eigenvalues -- -10.19764 -10.19119 -10.18700 -10.18416 -10.18347 Alpha occ. eigenvalues -- -10.18308 -10.18230 -10.18194 -10.18122 -10.18117 Alpha occ. eigenvalues -- -10.18046 -10.17961 -1.10143 -0.89141 -0.87266 Alpha occ. eigenvalues -- -0.85560 -0.81064 -0.76324 -0.75939 -0.75747 Alpha occ. eigenvalues -- -0.74789 -0.65819 -0.63958 -0.61971 -0.61464 Alpha occ. eigenvalues -- -0.59679 -0.56869 -0.54045 -0.52790 -0.50129 Alpha occ. eigenvalues -- -0.49044 -0.47948 -0.46468 -0.45849 -0.45439 Alpha occ. eigenvalues -- -0.43971 -0.43403 -0.43176 -0.41505 -0.40992 Alpha occ. eigenvalues -- -0.40144 -0.38203 -0.37894 -0.36608 -0.35845 Alpha occ. eigenvalues -- -0.35526 -0.35309 -0.35237 -0.30355 -0.29075 Alpha occ. eigenvalues -- -0.26782 -0.26527 -0.25950 -0.23156 Alpha virt. eigenvalues -- -0.05607 -0.02658 -0.02327 -0.02220 -0.00586 Alpha virt. eigenvalues -- 0.00310 0.01121 0.01650 0.02209 0.02741 Alpha virt. eigenvalues -- 0.03229 0.03594 0.03969 0.04386 0.04913 Alpha virt. eigenvalues -- 0.05387 0.05730 0.06355 0.06884 0.07304 Alpha virt. eigenvalues -- 0.07403 0.07922 0.08721 0.09093 0.09400 Alpha virt. eigenvalues -- 0.10081 0.10518 0.11141 0.11275 0.11993 Alpha virt. eigenvalues -- 0.12514 0.12771 0.13101 0.13471 0.13853 Alpha virt. eigenvalues -- 0.14107 0.14243 0.14649 0.15128 0.15372 Alpha virt. eigenvalues -- 0.15407 0.15982 0.16182 0.16457 0.16832 Alpha virt. eigenvalues -- 0.17175 0.17422 0.17655 0.18667 0.18889 Alpha virt. eigenvalues -- 0.19367 0.19836 0.20123 0.20231 0.20532 Alpha virt. eigenvalues -- 0.20587 0.20824 0.21054 0.21524 0.21992 Alpha virt. eigenvalues -- 0.22205 0.22600 0.22805 0.23085 0.23129 Alpha virt. eigenvalues -- 0.23411 0.23899 0.24325 0.25005 0.25433 Alpha virt. eigenvalues -- 0.25673 0.25890 0.26461 0.26704 0.26971 Alpha virt. eigenvalues -- 0.27399 0.28349 0.28753 0.28950 0.30350 Alpha virt. eigenvalues -- 0.30558 0.30880 0.31297 0.31580 0.31777 Alpha virt. eigenvalues -- 0.32487 0.32747 0.32873 0.33340 0.34126 Alpha virt. eigenvalues -- 0.34793 0.35550 0.36151 0.36570 0.37806 Alpha virt. eigenvalues -- 0.39283 0.41158 0.41886 0.42601 0.44211 Alpha virt. eigenvalues -- 0.45222 0.46402 0.48035 0.48264 0.48684 Alpha virt. eigenvalues -- 0.49510 0.50091 0.50600 0.50704 0.50967 Alpha virt. eigenvalues -- 0.51316 0.52189 0.52880 0.53175 0.53381 Alpha virt. eigenvalues -- 0.53796 0.54200 0.54595 0.55629 0.55964 Alpha virt. eigenvalues -- 0.56441 0.56580 0.57518 0.57752 0.59360 Alpha virt. eigenvalues -- 0.59886 0.60219 0.60874 0.61356 0.62534 Alpha virt. eigenvalues -- 0.62624 0.62893 0.63496 0.63917 0.64283 Alpha virt. eigenvalues -- 0.64420 0.64838 0.65083 0.65609 0.66164 Alpha virt. eigenvalues -- 0.67256 0.68004 0.68311 0.68890 0.69359 Alpha virt. eigenvalues -- 0.69922 0.70342 0.70801 0.71430 0.72389 Alpha virt. eigenvalues -- 0.72587 0.73883 0.74081 0.74509 0.75624 Alpha virt. eigenvalues -- 0.76074 0.76953 0.77150 0.77693 0.78127 Alpha virt. eigenvalues -- 0.78871 0.79758 0.80143 0.80909 0.81113 Alpha virt. eigenvalues -- 0.81379 0.81730 0.82567 0.82798 0.83182 Alpha virt. eigenvalues -- 0.83309 0.83482 0.83734 0.84661 0.85094 Alpha virt. eigenvalues -- 0.86531 0.87181 0.87665 0.88432 0.88935 Alpha virt. eigenvalues -- 0.90394 0.91720 0.93205 0.93787 0.95995 Alpha virt. eigenvalues -- 0.97870 0.99313 1.00107 1.00492 1.02374 Alpha virt. eigenvalues -- 1.02910 1.04167 1.04377 1.06086 1.07099 Alpha virt. eigenvalues -- 1.07699 1.10751 1.11936 1.13037 1.13884 Alpha virt. eigenvalues -- 1.15048 1.15532 1.16890 1.17731 1.18319 Alpha virt. eigenvalues -- 1.20019 1.20723 1.22378 1.22552 1.23097 Alpha virt. eigenvalues -- 1.23698 1.24328 1.25202 1.26936 1.27372 Alpha virt. eigenvalues -- 1.28604 1.29209 1.30016 1.31217 1.31435 Alpha virt. eigenvalues -- 1.32012 1.32312 1.33116 1.33542 1.34793 Alpha virt. eigenvalues -- 1.35577 1.35627 1.36312 1.37332 1.38238 Alpha virt. eigenvalues -- 1.38992 1.40301 1.41075 1.43287 1.45433 Alpha virt. eigenvalues -- 1.47284 1.48198 1.49066 1.49588 1.50590 Alpha virt. eigenvalues -- 1.51524 1.52992 1.53778 1.54542 1.55470 Alpha virt. eigenvalues -- 1.57451 1.57906 1.58144 1.59351 1.61506 Alpha virt. eigenvalues -- 1.63117 1.63987 1.65941 1.66292 1.67139 Alpha virt. eigenvalues -- 1.68147 1.70214 1.70739 1.73991 1.76488 Alpha virt. eigenvalues -- 1.77029 1.77839 1.78184 1.79568 1.83643 Alpha virt. eigenvalues -- 1.88535 1.89671 1.90904 1.91985 1.92708 Alpha virt. eigenvalues -- 1.94188 1.94380 1.98118 1.99060 2.00067 Alpha virt. eigenvalues -- 2.01362 2.04648 2.08248 2.10745 2.13818 Alpha virt. eigenvalues -- 2.17490 2.17966 2.21870 2.22779 2.23644 Alpha virt. eigenvalues -- 2.24355 2.31468 2.32553 2.33330 2.33960 Alpha virt. eigenvalues -- 2.34301 2.35217 2.37382 2.40323 2.42169 Alpha virt. eigenvalues -- 2.45140 2.47058 2.50963 2.56484 2.60016 Alpha virt. eigenvalues -- 2.61097 2.64010 2.64800 2.65802 2.66011 Alpha virt. eigenvalues -- 2.66564 2.66834 2.67094 2.73284 2.74083 Alpha virt. eigenvalues -- 2.74730 2.74819 2.76456 2.76751 2.77519 Alpha virt. eigenvalues -- 2.78050 2.79793 2.83209 2.83494 2.83831 Alpha virt. eigenvalues -- 2.84035 2.84412 2.85102 2.87565 2.87704 Alpha virt. eigenvalues -- 2.90169 2.91334 2.93396 2.96849 2.97732 Alpha virt. eigenvalues -- 2.99766 3.00411 3.02156 3.05514 3.06501 Alpha virt. eigenvalues -- 3.08654 3.10246 3.10880 3.11763 3.11962 Alpha virt. eigenvalues -- 3.13883 3.14711 3.14863 3.17068 3.19291 Alpha virt. eigenvalues -- 3.20044 3.22109 3.24743 3.25398 3.26746 Alpha virt. eigenvalues -- 3.28170 3.28595 3.28765 3.29753 3.30100 Alpha virt. eigenvalues -- 3.30286 3.30882 3.31823 3.33174 3.34562 Alpha virt. eigenvalues -- 3.34897 3.36807 3.39877 3.40331 3.41340 Alpha virt. eigenvalues -- 3.42694 3.42949 3.45122 3.45559 3.46390 Alpha virt. eigenvalues -- 3.47831 3.47900 3.50649 3.51478 3.52528 Alpha virt. eigenvalues -- 3.52909 3.53941 3.55256 3.56327 3.56860 Alpha virt. eigenvalues -- 3.57490 3.57933 3.58329 3.59333 3.59567 Alpha virt. eigenvalues -- 3.60650 3.62570 3.63650 3.63921 3.65202 Alpha virt. eigenvalues -- 3.66266 3.66940 3.68619 3.70334 3.71644 Alpha virt. eigenvalues -- 3.73380 3.74085 3.74317 3.75358 3.76062 Alpha virt. eigenvalues -- 3.76359 3.77436 3.77833 3.79110 3.79542 Alpha virt. eigenvalues -- 3.83417 3.84564 3.87525 3.88025 3.89026 Alpha virt. eigenvalues -- 3.91118 3.91813 3.92220 3.93564 3.94350 Alpha virt. eigenvalues -- 3.94742 3.95136 3.97353 3.97531 3.98710 Alpha virt. eigenvalues -- 4.00546 4.04391 4.06586 4.10326 4.11551 Alpha virt. eigenvalues -- 4.12560 4.13691 4.24387 4.26712 4.27012 Alpha virt. eigenvalues -- 4.37643 4.43123 4.52865 4.53629 4.54445 Alpha virt. eigenvalues -- 4.59089 4.60397 4.66605 4.68406 4.76575 Alpha virt. eigenvalues -- 4.82133 4.83022 4.90568 4.94074 5.00047 Alpha virt. eigenvalues -- 5.01727 5.14466 5.20268 5.26030 5.29546 Alpha virt. eigenvalues -- 5.30172 5.45357 5.56776 5.91723 6.95572 Alpha virt. eigenvalues -- 7.06035 7.15540 7.22923 7.51159 23.66328 Alpha virt. eigenvalues -- 23.68964 23.90604 23.94700 23.99928 24.00508 Alpha virt. eigenvalues -- 24.04612 24.05451 24.08139 24.09848 24.11448 Alpha virt. eigenvalues -- 24.14350 24.16017 24.23706 24.24142 35.65845 Alpha virt. eigenvalues -- 50.04868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.312743 -0.688251 -0.229317 0.686990 -2.806587 -0.841242 2 C -0.688251 8.246890 0.030086 -0.061482 -0.307000 -0.057587 3 O -0.229317 0.030086 7.878170 -0.038424 0.149867 0.057746 4 N 0.686990 -0.061482 -0.038424 7.873324 -0.715755 -0.300411 5 C -2.806587 -0.307000 0.149867 -0.715755 9.027453 0.438412 6 C -0.841242 -0.057587 0.057746 -0.300411 0.438412 6.302920 7 C -0.544373 -0.243752 0.012438 0.225489 -0.114116 0.804284 8 C 0.096370 0.057391 -0.034408 0.171507 -0.107059 -0.674424 9 C -0.105833 -0.012901 -0.000518 -0.000806 -0.148787 -0.376113 10 C -0.078049 -0.090997 0.013687 -0.046556 0.071294 0.296936 11 C -0.233147 0.038526 0.022881 -0.242230 0.225249 -0.202315 12 H -0.023096 0.007120 -0.000035 -0.000379 -0.001119 -0.078806 13 H 0.003216 0.000040 0.000001 -0.000034 0.005727 0.024985 14 H -0.000257 -0.000028 -0.000000 0.000035 -0.000275 0.004235 15 H 0.000515 0.000030 0.000008 0.000039 0.005753 0.014317 16 H 0.006784 -0.002590 -0.002093 0.007988 -0.014457 -0.029173 17 C -0.637781 -1.176057 0.088915 -0.239568 -0.272947 0.044101 18 C 0.497505 -0.229508 -0.019031 0.164955 -0.250403 -0.069493 19 C 0.372204 -0.467844 0.118835 0.046961 -0.138578 0.003252 20 C 0.037937 -0.003021 0.000468 0.009815 0.019475 -0.001571 21 C 0.041632 -0.396714 -0.010582 0.013333 -0.201080 -0.005050 22 C -0.044558 0.769693 -0.066350 0.047663 0.241755 -0.000196 23 H 0.008411 0.009344 0.000050 -0.000489 -0.003403 -0.000217 24 H -0.000613 0.007146 0.000003 -0.000026 0.000480 -0.000002 25 H -0.000823 0.000883 0.000005 0.000009 -0.000026 -0.000000 26 H 0.000564 -0.000259 0.000036 0.000109 -0.001242 -0.000034 27 H -0.030529 0.036933 0.002781 -0.012686 0.052871 0.001183 28 H -0.002690 0.485407 -0.039154 -0.014498 0.117896 0.001261 29 H 0.314285 -0.062902 0.010883 -0.016101 0.055320 -0.002709 30 H 0.472840 -0.054942 0.005614 0.004363 -0.044939 -0.001446 7 8 9 10 11 12 1 C -0.544373 0.096370 -0.105833 -0.078049 -0.233147 -0.023096 2 C -0.243752 0.057391 -0.012901 -0.090997 0.038526 0.007120 3 O 0.012438 -0.034408 -0.000518 0.013687 0.022881 -0.000035 4 N 0.225489 0.171507 -0.000806 -0.046556 -0.242230 -0.000379 5 C -0.114116 -0.107059 -0.148787 0.071294 0.225249 -0.001119 6 C 0.804284 -0.674424 -0.376113 0.296936 -0.202315 -0.078806 7 C 7.199859 -0.564497 -0.050744 0.205212 -1.326862 0.000450 8 C -0.564497 6.944238 0.443085 -0.204705 -0.266602 0.000059 9 C -0.050744 0.443085 5.354665 0.344123 0.382279 0.024987 10 C 0.205212 -0.204705 0.344123 6.293671 -0.950268 -0.048479 11 C -1.326862 -0.266602 0.382279 -0.950268 9.101707 0.444979 12 H 0.000450 0.000059 0.024987 -0.048479 0.444979 0.588487 13 H -0.003606 0.018276 -0.072114 0.393184 -0.032114 -0.006367 14 H 0.006711 -0.051735 0.422553 -0.049876 0.005468 -0.000434 15 H -0.035119 0.409862 -0.071149 0.016825 -0.004225 0.000107 16 H 0.396162 -0.047919 0.016770 0.002801 0.010676 -0.000435 17 C -0.042271 -0.008254 0.000175 -0.010920 -0.018936 0.001416 18 C 0.074206 -0.001569 0.001618 -0.025110 -0.086258 -0.000489 19 C 0.018707 -0.001244 -0.000421 -0.002061 -0.041932 0.000273 20 C 0.001637 0.000201 0.000001 0.000030 0.001085 -0.000047 21 C -0.004908 -0.000191 -0.000019 -0.001244 -0.003126 0.000158 22 C -0.034952 0.006158 -0.001320 0.011643 0.075632 0.000183 23 H -0.000065 0.000001 -0.000004 0.000033 -0.000017 -0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.000012 -0.000000 25 H 0.000001 0.000000 -0.000000 -0.000000 -0.000006 0.000000 26 H -0.000016 0.000001 -0.000000 -0.000003 -0.000006 -0.000000 27 H -0.001139 -0.000245 0.000004 0.000620 0.003585 -0.000005 28 H -0.001932 -0.000305 0.000018 0.001520 0.009074 -0.000007 29 H -0.000643 -0.003377 0.001181 0.014866 0.027953 -0.000317 30 H 0.011254 0.002487 0.000015 -0.007860 -0.006906 -0.000405 13 14 15 16 17 18 1 C 0.003216 -0.000257 0.000515 0.006784 -0.637781 0.497505 2 C 0.000040 -0.000028 0.000030 -0.002590 -1.176057 -0.229508 3 O 0.000001 -0.000000 0.000008 -0.002093 0.088915 -0.019031 4 N -0.000034 0.000035 0.000039 0.007988 -0.239568 0.164955 5 C 0.005727 -0.000275 0.005753 -0.014457 -0.272947 -0.250403 6 C 0.024985 0.004235 0.014317 -0.029173 0.044101 -0.069493 7 C -0.003606 0.006711 -0.035119 0.396162 -0.042271 0.074206 8 C 0.018276 -0.051735 0.409862 -0.047919 -0.008254 -0.001569 9 C -0.072114 0.422553 -0.071149 0.016770 0.000175 0.001618 10 C 0.393184 -0.049876 0.016825 0.002801 -0.010920 -0.025110 11 C -0.032114 0.005468 -0.004225 0.010676 -0.018936 -0.086258 12 H -0.006367 -0.000434 0.000107 -0.000435 0.001416 -0.000489 13 H 0.589848 -0.005800 -0.000421 0.000093 0.000027 -0.000017 14 H -0.005800 0.588207 -0.005644 -0.000362 -0.000005 0.000001 15 H -0.000421 -0.005644 0.586939 -0.005905 0.000037 -0.000021 16 H 0.000093 -0.000362 -0.005905 0.538060 -0.000045 0.000069 17 C 0.000027 -0.000005 0.000037 -0.000045 9.856805 0.356240 18 C -0.000017 0.000001 -0.000021 0.000069 0.356240 10.259382 19 C -0.000000 -0.000000 -0.000001 0.000009 -0.364862 -1.620583 20 C -0.000000 -0.000000 -0.000000 0.000001 -0.718046 0.013180 21 C 0.000001 0.000000 0.000000 0.000003 0.667106 -0.456922 22 C 0.000013 -0.000000 0.000002 0.000127 -1.990208 -2.527131 23 H 0.000000 0.000000 -0.000000 0.000000 -0.109205 -0.005450 24 H -0.000000 0.000000 -0.000000 -0.000000 0.006682 -0.007022 25 H -0.000000 0.000000 0.000000 -0.000000 -0.005085 0.029809 26 H -0.000000 0.000000 -0.000000 0.000000 0.034471 -0.063298 27 H -0.000000 0.000000 -0.000000 -0.000001 -0.025772 0.372460 28 H 0.000000 0.000000 0.000000 0.000017 -0.305782 -0.070612 29 H 0.000010 -0.000000 -0.000000 -0.000016 0.005854 -0.030682 30 H 0.000008 0.000000 -0.000000 0.000033 -0.054742 0.043912 19 20 21 22 23 24 1 C 0.372204 0.037937 0.041632 -0.044558 0.008411 -0.000613 2 C -0.467844 -0.003021 -0.396714 0.769693 0.009344 0.007146 3 O 0.118835 0.000468 -0.010582 -0.066350 0.000050 0.000003 4 N 0.046961 0.009815 0.013333 0.047663 -0.000489 -0.000026 5 C -0.138578 0.019475 -0.201080 0.241755 -0.003403 0.000480 6 C 0.003252 -0.001571 -0.005050 -0.000196 -0.000217 -0.000002 7 C 0.018707 0.001637 -0.004908 -0.034952 -0.000065 -0.000001 8 C -0.001244 0.000201 -0.000191 0.006158 0.000001 0.000000 9 C -0.000421 0.000001 -0.000019 -0.001320 -0.000004 0.000000 10 C -0.002061 0.000030 -0.001244 0.011643 0.000033 0.000000 11 C -0.041932 0.001085 -0.003126 0.075632 -0.000017 0.000012 12 H 0.000273 -0.000047 0.000158 0.000183 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000001 0.000013 0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000001 -0.000000 0.000000 0.000002 -0.000000 -0.000000 16 H 0.000009 0.000001 0.000003 0.000127 0.000000 -0.000000 17 C -0.364862 -0.718046 0.667106 -1.990208 -0.109205 0.006682 18 C -1.620583 0.013180 -0.456922 -2.527131 -0.005450 -0.007022 19 C 8.423737 0.365743 0.456598 -0.986204 0.000749 0.017423 20 C 0.365743 5.391179 0.238129 0.356042 0.021344 -0.062096 21 C 0.456598 0.238129 6.048510 -0.492918 -0.043175 0.399427 22 C -0.986204 0.356042 -0.492918 10.224978 0.453412 -0.025642 23 H 0.000749 0.021344 -0.043175 0.453412 0.591154 -0.006249 24 H 0.017423 -0.062096 0.399427 -0.025642 -0.006249 0.590831 25 H -0.076917 0.437568 -0.070201 0.021410 -0.000443 -0.005611 26 H 0.433665 -0.083384 0.028303 -0.013129 0.000104 -0.000419 27 H -0.138930 0.026864 -0.024355 0.080954 -0.000388 0.000096 28 H 0.007862 -0.001653 -0.007181 0.098830 0.008193 -0.000061 29 H -0.002510 0.000621 -0.003579 0.040050 -0.000284 -0.000004 30 H -0.012699 0.000814 0.001097 -0.016374 0.000313 0.000005 25 26 27 28 29 30 1 C -0.000823 0.000564 -0.030529 -0.002690 0.314285 0.472840 2 C 0.000883 -0.000259 0.036933 0.485407 -0.062902 -0.054942 3 O 0.000005 0.000036 0.002781 -0.039154 0.010883 0.005614 4 N 0.000009 0.000109 -0.012686 -0.014498 -0.016101 0.004363 5 C -0.000026 -0.001242 0.052871 0.117896 0.055320 -0.044939 6 C -0.000000 -0.000034 0.001183 0.001261 -0.002709 -0.001446 7 C 0.000001 -0.000016 -0.001139 -0.001932 -0.000643 0.011254 8 C 0.000000 0.000001 -0.000245 -0.000305 -0.003377 0.002487 9 C -0.000000 -0.000000 0.000004 0.000018 0.001181 0.000015 10 C -0.000000 -0.000003 0.000620 0.001520 0.014866 -0.007860 11 C -0.000006 -0.000006 0.003585 0.009074 0.027953 -0.006906 12 H 0.000000 -0.000000 -0.000005 -0.000007 -0.000317 -0.000405 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000010 0.000008 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 -0.000001 0.000017 -0.000016 0.000033 17 C -0.005085 0.034471 -0.025772 -0.305782 0.005854 -0.054742 18 C 0.029809 -0.063298 0.372460 -0.070612 -0.030682 0.043912 19 C -0.076917 0.433665 -0.138930 0.007862 -0.002510 -0.012699 20 C 0.437568 -0.083384 0.026864 -0.001653 0.000621 0.000814 21 C -0.070201 0.028303 -0.024355 -0.007181 -0.003579 0.001097 22 C 0.021410 -0.013129 0.080954 0.098830 0.040050 -0.016374 23 H -0.000443 0.000104 -0.000388 0.008193 -0.000284 0.000313 24 H -0.005611 -0.000419 0.000096 -0.000061 -0.000004 0.000005 25 H 0.590459 -0.005626 -0.000398 -0.000003 -0.000000 0.000001 26 H -0.005626 0.588721 -0.005633 0.000027 -0.000002 0.000046 27 H -0.000398 -0.005633 0.552760 -0.000079 -0.000017 0.000350 28 H -0.000003 0.000027 -0.000079 0.628216 -0.015513 0.008525 29 H -0.000000 -0.000002 -0.000017 -0.015513 0.586241 -0.048291 30 H 0.000001 0.000046 0.000350 0.008525 -0.048291 0.563980 Mulliken charges: 1 1 C -0.584851 2 C 0.166348 3 O 0.047438 4 N -0.563134 5 C 0.716219 6 C 0.647156 7 C 0.012587 8 C -0.183099 9 C -0.150745 10 C -0.150317 11 C -0.934157 12 H 0.092200 13 H 0.085046 14 H 0.087207 15 H 0.088051 16 H 0.123403 17 C 0.918658 18 C -0.349739 19 C -0.411232 20 C -0.052317 21 C -0.173051 22 C -0.229561 23 H 0.076281 24 H 0.085638 25 H 0.084995 26 H 0.087004 27 H 0.108717 28 H 0.092625 29 H 0.129683 30 H 0.132948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.322220 2 C 0.258973 3 O 0.047438 4 N -0.563134 5 C 0.716219 6 C 0.647156 7 C 0.135990 8 C -0.095048 9 C -0.063538 10 C -0.065271 11 C -0.841957 17 C 0.918658 18 C -0.241022 19 C -0.324228 20 C 0.032677 21 C -0.087413 22 C -0.153279 Electronic spatial extent (au): = 5598.6868 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1053 Y= 3.2285 Z= 0.3829 Tot= 3.2528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1147 YY= -104.1171 ZZ= -96.5948 XY= 1.9241 XZ= 1.3363 YZ= 2.8140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4942 YY= -8.5083 ZZ= -0.9860 XY= 1.9241 XZ= 1.3363 YZ= 2.8140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4337 YYY= 8.7844 ZZZ= 5.1638 XYY= -23.5396 XXY= 16.3712 XXZ= -17.6299 XZZ= 29.5472 YZZ= -4.2718 YYZ= 0.5154 XYZ= 2.1235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6119.4554 YYYY= -680.7214 ZZZZ= -445.7309 XXXY= 106.4087 XXXZ= 53.5224 YYYX= -28.3692 YYYZ= 6.7155 ZZZX= -19.6564 ZZZY= 5.9945 XXYY= -1213.4494 XXZZ= -1205.0843 YYZZ= -199.1046 XXYZ= 21.3470 YYXZ= 11.4876 ZZXY= 8.0288 N-N= 1.064072980220D+03 E-N=-3.778008935611D+03 KE= 7.065934217408D+02 B after Tr= 0.062889 0.012619 0.037320 Rot= 0.999431 0.015879 -0.019658 -0.022318 Ang= 3.86 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,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,A14,5,D13,0 C,2,B16,1,A15,5,D14,0 C,17,B17,2,A16,1,D15,0 C,18,B18,17,A17,2,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,2,D24,0 H,2,B27,1,A26,5,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.53730723 B2=1.46136469 B3=1.39226499 B4=1.28071562 B5=1.46721487 B6=1.40341788 B7=1.38512747 B8=1.39487161 B9=1.38883971 B10=1.39131891 B11=1.08306751 B12=1.08347517 B13=1.08340943 B14=1.08359679 B15=1.08204653 B16=1.50655545 B17=1.39613746 B18=1.38936702 B19=1.39257511 B20=1.39000513 B21=1.39174989 B22=1.0849211 B23=1.08357618 B24=1.08348324 B25=1.08365272 B26=1.08323161 B27=1.09422301 B28=1.09040742 B29=1.09402479 A1=103.88006482 A2=109.71738862 A3=110.63935463 A4=121.65321559 A5=120.97790241 A6=120.43255563 A7=120.44729542 A8=119.6084252 A9=120.13936664 A10=119.2452581 A11=120.17324627 A12=120.17817567 A13=119.61398248 A14=119.03168585 A15=116.04452655 A16=120.92809792 A17=120.36665903 A18=120.27747148 A19=119.67003631 A20=119.99465399 A21=119.72327226 A22=120.16374815 A23=120.15550676 A24=119.72142686 A25=119.50881182 A26=110.11095704 A27=112.18465392 A28=112.49807425 D1=-13.43105681 D2=8.07521799 D3=178.81504052 D4=3.98375155 D5=-179.79245331 D6=0.00215544 D7=-0.03386856 D8=-0.0456853 D9=179.97638343 D10=179.9995964 D11=-179.95776476 D12=-179.94823943 D13=0.25337091 D14=134.07898768 D15=-74.20463572 D16=177.95567169 D17=-0.10934181 D18=0.42554772 D19=-0.06355472 D20=179.11008204 D21=179.33138575 D22=179.89631694 D23=179.52231706 D24=-3.3496121 D25=-100.86803785 D26=133.26397004 D27=-105.11982234 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\05 -Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H13 ON 3,5-diphenyl-isoxazoline\\0,1\C,-0.2121001905,-0.0880862423,-0.0793 778705\C,-0.3129866781,-0.1244617267,1.4541840814\O,1.0523040471,-0.41 23050959,1.8885965385\N,1.8122096851,-0.8341738651,0.8009513887\C,1.15 6685079,-0.69199203,-0.2900592954\C,1.7411204616,-1.0391715234,-1.5902 981828\C,3.0159071094,-1.6196095807,-1.6774325655\C,3.5585807096,-1.93 89261939,-2.9111749958\C,2.8454680642,-1.6878740662,-4.0833993696\C,1. 5827571353,-1.1143835322,-4.0089314881\C,1.0330754747,-0.7935305363,-2 .7717282949\H,0.0474470976,-0.3464566279,-2.7305354412\H,1.0208059094, -0.9154003679,-4.9136607041\H,3.2738340079,-1.9400123882,-5.0460544898 \H,4.5436359361,-2.3874407446,-2.9629718043\H,3.5675331041,-1.81439178 95,-0.7671615423\C,-0.8151254984,1.1333533602,2.1140834152\C,-0.002014 2921,2.2636361585,2.2166055061\C,-0.4910922561,3.4310818863,2.78950507 91\C,-1.7987871042,3.4854185731,3.2651595125\C,-2.6119285238,2.3618919 996,3.1724054065\C,-2.1183910278,1.1907480595,2.6051220935\H,-2.752175 0559,0.3120450825,2.5480898047\H,-3.6272233856,2.3919423521,3.54977876 84\H,-2.1776230042,4.3963384501,3.7130928376\H,0.1515763217,4.29979873 28,2.8708152718\H,1.0216223836,2.2181710834,1.8651917805\H,-0.92711389 36,-0.9729413364,1.7708133719\H,-1.0057414027,-0.662620289,-0.55795136 23\H,-0.2521987609,0.9301313532,-0.4775176388\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-709.5508738\RMSD=5.647e-09\RMSF=9.673e-06\Dipole=-0.89 73587,0.3011276,-0.8613135\Quadrupole=1.804798,-1.0791624,-0.7256355,- 0.4538215,-5.3194601,4.6499696\PG=C01 [X(C15H13N1O1)]\\@ The archive entry for this job was punched. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 8 hours 31 minutes 7.5 seconds. Elapsed time: 0 days 8 hours 32 minutes 50.2 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 21:32:57 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.chk" --------------------------------- C15H13ON 3,5-diphenyl-isoxazoline --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2121001905,-0.0880862423,-0.0793778705 C,0,-0.3129866781,-0.1244617267,1.4541840814 O,0,1.0523040471,-0.4123050959,1.8885965385 N,0,1.8122096851,-0.8341738651,0.8009513887 C,0,1.156685079,-0.69199203,-0.2900592954 C,0,1.7411204616,-1.0391715234,-1.5902981828 C,0,3.0159071094,-1.6196095807,-1.6774325655 C,0,3.5585807096,-1.9389261939,-2.9111749958 C,0,2.8454680642,-1.6878740662,-4.0833993696 C,0,1.5827571353,-1.1143835322,-4.0089314881 C,0,1.0330754747,-0.7935305363,-2.7717282949 H,0,0.0474470976,-0.3464566279,-2.7305354412 H,0,1.0208059094,-0.9154003679,-4.9136607041 H,0,3.2738340079,-1.9400123882,-5.0460544898 H,0,4.5436359361,-2.3874407446,-2.9629718043 H,0,3.5675331041,-1.8143917895,-0.7671615423 C,0,-0.8151254984,1.1333533602,2.1140834152 C,0,-0.0020142921,2.2636361585,2.2166055061 C,0,-0.4910922561,3.4310818863,2.7895050791 C,0,-1.7987871042,3.4854185731,3.2651595125 C,0,-2.6119285238,2.3618919996,3.1724054065 C,0,-2.1183910278,1.1907480595,2.6051220935 H,0,-2.7521750559,0.3120450825,2.5480898047 H,0,-3.6272233856,2.3919423521,3.5497787684 H,0,-2.1776230042,4.3963384501,3.7130928376 H,0,0.1515763217,4.2997987328,2.8708152718 H,0,1.0216223836,2.2181710834,1.8651917805 H,0,-0.9271138936,-0.9729413364,1.7708133719 H,0,-1.0057414027,-0.662620289,-0.5579513623 H,0,-0.2521987609,0.9301313532,-0.4775176388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5108 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4614 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5066 calculate D2E/DX2 analytically ! ! R7 R(2,28) 1.0942 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3923 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4034 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.3991 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3851 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.082 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3949 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3888 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3913 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0835 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3961 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.3939 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3894 calculate D2E/DX2 analytically ! ! R25 R(18,27) 1.0832 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3926 calculate D2E/DX2 analytically ! ! R27 R(19,26) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.39 calculate D2E/DX2 analytically ! ! R29 R(20,25) 1.0835 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.3917 calculate D2E/DX2 analytically ! ! R31 R(21,24) 1.0836 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 100.9004 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 112.1847 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 112.4981 calculate D2E/DX2 analytically ! ! A4 A(5,1,29) 112.8047 calculate D2E/DX2 analytically ! ! A5 A(5,1,30) 110.7613 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 107.6973 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.8801 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 116.0445 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 110.111 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 110.2203 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 106.5945 calculate D2E/DX2 analytically ! ! A12 A(17,2,28) 109.4862 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.7174 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 110.6394 calculate D2E/DX2 analytically ! ! A15 A(1,5,4) 112.9109 calculate D2E/DX2 analytically ! ! A16 A(1,5,6) 125.3826 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 121.6532 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.9779 calculate D2E/DX2 analytically ! ! A19 A(5,6,11) 120.3446 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 118.6774 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 120.4326 calculate D2E/DX2 analytically ! ! A22 A(6,7,16) 119.0317 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 120.5357 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 120.4473 calculate D2E/DX2 analytically ! ! A25 A(7,8,15) 119.614 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 119.9387 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.6084 calculate D2E/DX2 analytically ! ! A28 A(8,9,14) 120.1782 calculate D2E/DX2 analytically ! ! A29 A(10,9,14) 120.2134 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 120.1394 calculate D2E/DX2 analytically ! ! A31 A(9,10,13) 120.1732 calculate D2E/DX2 analytically ! ! A32 A(11,10,13) 119.6874 calculate D2E/DX2 analytically ! ! A33 A(6,11,10) 120.6947 calculate D2E/DX2 analytically ! ! A34 A(6,11,12) 120.0598 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 119.2453 calculate D2E/DX2 analytically ! ! A36 A(2,17,18) 120.9281 calculate D2E/DX2 analytically ! ! A37 A(2,17,22) 120.021 calculate D2E/DX2 analytically ! ! A38 A(18,17,22) 119.0343 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 120.3667 calculate D2E/DX2 analytically ! ! A40 A(17,18,27) 119.5088 calculate D2E/DX2 analytically ! ! A41 A(19,18,27) 120.1116 calculate D2E/DX2 analytically ! ! A42 A(18,19,20) 120.2775 calculate D2E/DX2 analytically ! ! A43 A(18,19,26) 119.7214 calculate D2E/DX2 analytically ! ! A44 A(20,19,26) 120.0001 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.67 calculate D2E/DX2 analytically ! ! A46 A(19,20,25) 120.1555 calculate D2E/DX2 analytically ! ! A47 A(21,20,25) 120.1723 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 119.9947 calculate D2E/DX2 analytically ! ! A49 A(20,21,24) 120.1637 calculate D2E/DX2 analytically ! ! A50 A(22,21,24) 119.8388 calculate D2E/DX2 analytically ! ! A51 A(17,22,21) 120.6507 calculate D2E/DX2 analytically ! ! A52 A(17,22,23) 119.6255 calculate D2E/DX2 analytically ! ! A53 A(21,22,23) 119.7233 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 12.946 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,17) 134.079 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,28) -100.868 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,3) 133.264 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,17) -105.6031 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,28) 19.4499 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) -105.1198 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,17) 16.0132 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,28) 141.0661 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -9.3578 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 173.2725 calculate D2E/DX2 analytically ! ! D12 D(29,1,5,4) -129.2328 calculate D2E/DX2 analytically ! ! D13 D(29,1,5,6) 53.3976 calculate D2E/DX2 analytically ! ! D14 D(30,1,5,4) 109.9662 calculate D2E/DX2 analytically ! ! D15 D(30,1,5,6) -67.4034 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -13.4311 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -138.3905 calculate D2E/DX2 analytically ! ! D18 D(28,2,3,4) 102.8781 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,18) -74.2046 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,22) 104.2991 calculate D2E/DX2 analytically ! ! D21 D(3,2,17,18) 43.4759 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,22) -138.0204 calculate D2E/DX2 analytically ! ! D23 D(28,2,17,18) 160.4237 calculate D2E/DX2 analytically ! ! D24 D(28,2,17,22) -21.0725 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 8.0752 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,1) 1.3343 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 178.815 calculate D2E/DX2 analytically ! ! D28 D(1,5,6,7) -178.8627 calculate D2E/DX2 analytically ! ! D29 D(1,5,6,11) 1.2395 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 3.9838 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,11) -175.9141 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.7925 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,16) 0.2534 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,8) 0.107 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,16) -179.8471 calculate D2E/DX2 analytically ! ! D36 D(5,6,11,10) 179.7131 calculate D2E/DX2 analytically ! ! D37 D(5,6,11,12) -0.1038 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,10) -0.1871 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,12) 179.9961 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) 0.0022 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,15) -179.9482 calculate D2E/DX2 analytically ! ! D42 D(16,7,8,9) 179.9556 calculate D2E/DX2 analytically ! ! D43 D(16,7,8,15) 0.0052 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) -0.0339 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,14) -179.9578 calculate D2E/DX2 analytically ! ! D46 D(15,8,9,10) 179.9164 calculate D2E/DX2 analytically ! ! D47 D(15,8,9,14) -0.0075 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,11) -0.0457 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,13) 179.9996 calculate D2E/DX2 analytically ! ! D50 D(14,9,10,11) 179.8782 calculate D2E/DX2 analytically ! ! D51 D(14,9,10,13) -0.0765 calculate D2E/DX2 analytically ! ! D52 D(9,10,11,6) 0.158 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,12) 179.9764 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,6) -179.887 calculate D2E/DX2 analytically ! ! D55 D(13,10,11,12) -0.0687 calculate D2E/DX2 analytically ! ! D56 D(2,17,18,19) 177.9557 calculate D2E/DX2 analytically ! ! D57 D(2,17,18,27) -3.3496 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) -0.5626 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,27) 178.1321 calculate D2E/DX2 analytically ! ! D60 D(2,17,22,21) -177.6044 calculate D2E/DX2 analytically ! ! D61 D(2,17,22,23) 2.6658 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) 0.9276 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) -178.8022 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) -0.1093 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,26) 179.5223 calculate D2E/DX2 analytically ! ! D66 D(27,18,19,20) -178.7962 calculate D2E/DX2 analytically ! ! D67 D(27,18,19,26) 0.8355 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) 0.4255 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) 179.8963 calculate D2E/DX2 analytically ! ! D70 D(26,19,20,21) -179.2051 calculate D2E/DX2 analytically ! ! D71 D(26,19,20,25) 0.2657 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) -0.0636 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) 179.3314 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) -179.5342 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) -0.1393 calculate D2E/DX2 analytically ! ! D76 D(20,21,22,17) -0.6195 calculate D2E/DX2 analytically ! ! D77 D(20,21,22,23) 179.1101 calculate D2E/DX2 analytically ! ! D78 D(24,21,22,17) 179.9836 calculate D2E/DX2 analytically ! ! D79 D(24,21,22,23) -0.2868 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212100 -0.088086 -0.079378 2 6 0 -0.312987 -0.124462 1.454184 3 8 0 1.052304 -0.412305 1.888597 4 7 0 1.812210 -0.834174 0.800951 5 6 0 1.156685 -0.691992 -0.290059 6 6 0 1.741120 -1.039172 -1.590298 7 6 0 3.015907 -1.619610 -1.677433 8 6 0 3.558581 -1.938926 -2.911175 9 6 0 2.845468 -1.687874 -4.083399 10 6 0 1.582757 -1.114384 -4.008931 11 6 0 1.033075 -0.793531 -2.771728 12 1 0 0.047447 -0.346457 -2.730535 13 1 0 1.020806 -0.915400 -4.913661 14 1 0 3.273834 -1.940012 -5.046054 15 1 0 4.543636 -2.387441 -2.962972 16 1 0 3.567533 -1.814392 -0.767162 17 6 0 -0.815125 1.133353 2.114083 18 6 0 -0.002014 2.263636 2.216606 19 6 0 -0.491092 3.431082 2.789505 20 6 0 -1.798787 3.485419 3.265160 21 6 0 -2.611929 2.361892 3.172405 22 6 0 -2.118391 1.190748 2.605122 23 1 0 -2.752175 0.312045 2.548090 24 1 0 -3.627223 2.391942 3.549779 25 1 0 -2.177623 4.396338 3.713093 26 1 0 0.151576 4.299799 2.870815 27 1 0 1.021622 2.218171 1.865192 28 1 0 -0.927114 -0.972941 1.770813 29 1 0 -1.005741 -0.662620 -0.557951 30 1 0 -0.252199 0.930131 -0.477518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537307 0.000000 3 O 2.361516 1.461365 0.000000 4 N 2.330119 2.333852 1.392265 0.000000 5 C 1.510848 2.350406 2.199014 1.280716 0.000000 6 C 2.646226 3.784828 3.601408 2.401073 1.467215 7 C 3.913997 4.808745 4.246161 2.864993 2.498397 8 C 5.065838 6.110456 5.625816 4.248549 3.767518 9 C 5.285852 6.563911 6.364531 5.064910 4.270035 10 C 4.440292 5.866807 5.962812 4.823499 3.766957 11 C 3.049076 4.485295 4.675931 3.656876 2.486819 12 H 2.676333 4.206076 4.727627 3.977896 2.702911 13 H 5.057153 6.553933 6.820909 5.769723 4.630990 14 H 6.344229 7.642945 7.440327 6.127536 5.353444 15 H 6.018237 6.943999 6.295099 4.903106 4.635779 16 H 4.211746 4.780029 3.917305 2.549699 2.701776 17 C 2.582020 1.506555 2.434584 3.535303 3.605527 18 C 3.293368 2.526064 2.894795 3.859004 4.044959 19 C 4.548942 3.802196 4.238553 5.239461 5.403575 20 C 5.145235 4.303309 5.021543 6.145771 6.230984 21 C 4.726062 3.797285 4.771890 5.950767 5.959641 22 C 3.532124 2.512751 3.624430 4.775454 4.759507 23 H 3.676367 2.708654 3.928572 5.019952 4.933799 24 H 5.566362 4.659181 5.702746 6.895746 6.865915 25 H 6.193237 5.386759 6.073242 7.194275 7.282441 26 H 5.299947 4.668698 4.896936 5.779249 5.993275 27 H 3.259179 2.727277 2.630759 3.327829 3.623865 28 H 2.171962 1.094223 2.060651 2.909258 2.944206 29 H 1.090407 2.195043 3.206837 3.133193 2.179155 30 H 1.094025 2.201666 3.017012 3.001506 2.156705 6 7 8 9 10 6 C 0.000000 7 C 1.403418 0.000000 8 C 2.420214 1.385127 0.000000 9 C 2.802847 2.412962 1.394872 0.000000 10 C 2.424979 2.782995 2.405996 1.388840 0.000000 11 C 1.399087 2.410708 2.776608 2.409377 1.391319 12 H 2.156044 3.397308 3.859618 3.385050 2.140370 13 H 3.402780 3.866460 3.390849 2.148358 1.083475 14 H 3.886255 3.393641 2.153786 1.083409 2.148727 15 H 3.399435 2.139189 1.083597 2.151401 3.388438 16 H 2.148093 1.082047 2.147646 3.396295 3.865025 17 C 4.997670 6.052372 7.336309 7.730981 6.949351 18 C 5.332877 6.273036 7.525523 7.963206 7.258087 19 C 6.644442 7.600136 8.816722 9.196367 8.436874 20 C 7.521857 8.583228 9.811830 10.115996 9.246914 21 C 7.293807 8.428868 9.673788 9.941352 9.013960 22 C 6.121268 7.252545 8.511898 8.812643 7.921984 23 H 6.256336 7.406558 8.642690 8.905612 7.988796 24 H 8.186089 9.356681 10.589435 10.807685 9.827122 25 H 8.545600 9.603236 10.812980 11.092086 10.204811 26 H 7.136721 7.995645 9.163011 9.564015 8.870883 27 H 4.802954 5.590699 6.821385 7.346383 6.776881 28 H 4.291961 5.277878 6.555578 7.001094 6.302770 29 H 2.958510 4.282841 5.291470 5.320878 4.337474 30 H 3.014922 4.315263 5.355018 5.426958 4.474147 11 12 13 14 15 11 C 0.000000 12 H 1.083068 0.000000 13 H 2.145432 2.457063 0.000000 14 H 3.392341 4.279091 2.478607 0.000000 15 H 3.860202 4.943213 4.287473 2.480287 0.000000 16 H 3.388793 4.289601 4.948481 4.290800 2.470373 17 C 5.567754 5.138502 7.547001 8.799588 8.178558 18 C 5.941477 5.593678 7.873572 9.008223 8.314053 19 C 7.148269 6.710489 8.973099 10.218577 9.607012 20 C 7.922933 7.351204 9.706205 11.146437 10.653939 21 C 7.653461 7.017987 9.451025 10.985976 10.554673 22 C 6.540613 5.960125 8.415611 9.870069 9.390938 23 H 6.622000 6.011272 8.451019 9.952667 9.533514 24 H 8.475086 7.774598 10.206493 11.843934 11.490055 25 H 8.904843 8.304540 10.623813 12.107452 11.651816 26 H 7.652277 7.278301 9.410203 10.552751 9.901638 27 H 5.529151 5.352293 7.468073 8.374262 7.545025 28 H 4.950678 4.648053 6.962751 8.065536 7.371474 29 H 3.012428 2.435013 4.810717 6.331632 6.289254 30 H 3.144256 2.606828 4.970502 6.445321 6.339069 16 17 18 19 20 16 H 0.000000 17 C 6.016516 0.000000 18 C 6.186667 1.396137 0.000000 19 C 7.525776 2.416764 1.389367 0.000000 20 C 8.552485 2.797280 2.412594 1.392575 0.000000 21 C 8.434885 2.420300 2.781162 2.405769 1.390005 22 C 7.261742 1.393885 2.404389 2.775103 2.409006 23 H 7.446565 2.148271 3.388506 3.859944 3.390197 24 H 9.385827 3.398994 3.864706 3.390154 2.149390 25 H 9.573540 3.880761 3.394284 2.151539 1.083483 26 H 7.892209 3.396105 2.144187 1.083653 2.150033 27 H 5.447248 2.147654 1.083232 2.147979 3.394191 28 H 5.229838 2.137020 3.395582 4.541285 4.782244 29 H 4.720719 3.225155 4.155552 5.313071 5.696606 30 H 4.712393 2.659809 3.016476 4.121318 4.788430 21 22 23 24 25 21 C 0.000000 22 C 1.391750 0.000000 23 H 2.147396 1.084921 0.000000 24 H 1.083576 2.147515 2.468818 0.000000 25 H 2.149404 3.392185 4.285883 2.479035 0.000000 26 H 3.388716 3.858697 4.943491 4.287218 2.478693 27 H 3.864215 3.385673 4.282664 4.947706 4.288860 28 H 3.990510 2.607060 2.363514 4.666664 5.845117 29 H 5.063899 3.831187 3.694252 5.751171 6.723703 30 H 4.576046 3.612930 3.973187 5.454063 5.769148 26 27 28 29 30 26 H 0.000000 27 H 2.470108 0.000000 28 H 5.493211 3.740278 0.000000 29 H 6.141777 4.275604 2.350665 0.000000 30 H 4.767497 2.961411 3.021951 1.763846 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 6 0 0.038008 0.557632 0.636104 2 6 0 1.185233 -0.418608 0.942934 3 8 0 0.692949 -1.703703 0.451228 4 7 0 -0.673375 -1.617554 0.197971 5 6 0 -1.076790 -0.406716 0.304559 6 6 0 -2.475746 -0.037033 0.061709 7 6 0 -3.443308 -1.014657 -0.216959 8 6 0 -4.760042 -0.652594 -0.448696 9 6 0 -5.141997 0.688354 -0.408257 10 6 0 -4.192906 1.664162 -0.132757 11 6 0 -2.869480 1.304895 0.102271 12 1 0 -2.141241 2.077747 0.315355 13 1 0 -4.479519 2.708498 -0.099093 14 1 0 -6.173261 0.966596 -0.589511 15 1 0 -5.496401 -1.418453 -0.661808 16 1 0 -3.145582 -2.054496 -0.247271 17 6 0 2.515238 -0.095132 0.313522 18 6 0 2.733253 -0.302340 -1.049832 19 6 0 3.950209 0.039531 -1.626445 20 6 0 4.963932 0.594649 -0.849609 21 6 0 4.756278 0.797671 0.509720 22 6 0 3.539442 0.447824 1.087549 23 1 0 3.387252 0.594775 2.151643 24 1 0 5.543380 1.219017 1.123784 25 1 0 5.912789 0.858967 -1.300987 26 1 0 4.110901 -0.133008 -2.684137 27 1 0 1.953535 -0.751940 -1.652569 28 1 0 1.309621 -0.524856 2.024860 29 1 0 -0.196276 1.198089 1.486935 30 1 0 0.256881 1.205722 -0.217690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5251314 0.1976657 0.1912338 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 1064.0729802198 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= 1.44D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.77D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127638/Gau-1657063.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) = -709.550873758 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 535 NBasis= 537 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 535 NOA= 59 NOB= 59 NVA= 476 NVB= 476 **** Warning!!: The largest alpha MO coefficient is 0.16261433D+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= 3.02D-14 1.08D-09 XBig12= 3.05D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.02D-14 1.08D-09 XBig12= 7.09D+01 1.60D+00. 90 vectors produced by pass 2 Test12= 3.02D-14 1.08D-09 XBig12= 7.19D-01 9.40D-02. 90 vectors produced by pass 3 Test12= 3.02D-14 1.08D-09 XBig12= 3.01D-03 4.70D-03. 90 vectors produced by pass 4 Test12= 3.02D-14 1.08D-09 XBig12= 9.98D-06 3.87D-04. 87 vectors produced by pass 5 Test12= 3.02D-14 1.08D-09 XBig12= 1.83D-08 1.16D-05. 38 vectors produced by pass 6 Test12= 3.02D-14 1.08D-09 XBig12= 2.18D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.08D-09 XBig12= 2.69D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 578 with 93 vectors. Isotropic polarizability for W= 0.000000 191.49 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16835 -14.36456 -10.24195 -10.22082 -10.19863 Alpha occ. eigenvalues -- -10.19764 -10.19119 -10.18700 -10.18416 -10.18347 Alpha occ. eigenvalues -- -10.18308 -10.18230 -10.18194 -10.18122 -10.18117 Alpha occ. eigenvalues -- -10.18046 -10.17961 -1.10143 -0.89141 -0.87266 Alpha occ. eigenvalues -- -0.85560 -0.81064 -0.76324 -0.75939 -0.75747 Alpha occ. eigenvalues -- -0.74789 -0.65819 -0.63958 -0.61971 -0.61464 Alpha occ. eigenvalues -- -0.59679 -0.56869 -0.54045 -0.52790 -0.50129 Alpha occ. eigenvalues -- -0.49044 -0.47948 -0.46468 -0.45849 -0.45439 Alpha occ. eigenvalues -- -0.43971 -0.43403 -0.43176 -0.41505 -0.40992 Alpha occ. eigenvalues -- -0.40144 -0.38203 -0.37894 -0.36608 -0.35845 Alpha occ. eigenvalues -- -0.35526 -0.35309 -0.35237 -0.30355 -0.29075 Alpha occ. eigenvalues -- -0.26782 -0.26527 -0.25950 -0.23156 Alpha virt. eigenvalues -- -0.05607 -0.02658 -0.02327 -0.02220 -0.00586 Alpha virt. eigenvalues -- 0.00310 0.01121 0.01650 0.02209 0.02741 Alpha virt. eigenvalues -- 0.03229 0.03594 0.03969 0.04386 0.04913 Alpha virt. eigenvalues -- 0.05387 0.05730 0.06355 0.06884 0.07304 Alpha virt. eigenvalues -- 0.07403 0.07922 0.08721 0.09093 0.09400 Alpha virt. eigenvalues -- 0.10081 0.10518 0.11141 0.11275 0.11993 Alpha virt. eigenvalues -- 0.12514 0.12771 0.13101 0.13471 0.13853 Alpha virt. eigenvalues -- 0.14107 0.14243 0.14649 0.15128 0.15372 Alpha virt. eigenvalues -- 0.15407 0.15982 0.16182 0.16457 0.16832 Alpha virt. eigenvalues -- 0.17175 0.17422 0.17655 0.18667 0.18889 Alpha virt. eigenvalues -- 0.19367 0.19836 0.20123 0.20231 0.20532 Alpha virt. eigenvalues -- 0.20587 0.20824 0.21054 0.21524 0.21992 Alpha virt. eigenvalues -- 0.22205 0.22600 0.22805 0.23085 0.23129 Alpha virt. eigenvalues -- 0.23411 0.23899 0.24325 0.25005 0.25433 Alpha virt. eigenvalues -- 0.25673 0.25890 0.26461 0.26704 0.26971 Alpha virt. eigenvalues -- 0.27399 0.28349 0.28753 0.28950 0.30350 Alpha virt. eigenvalues -- 0.30558 0.30880 0.31297 0.31580 0.31777 Alpha virt. eigenvalues -- 0.32487 0.32747 0.32873 0.33340 0.34126 Alpha virt. eigenvalues -- 0.34793 0.35550 0.36151 0.36570 0.37806 Alpha virt. eigenvalues -- 0.39283 0.41158 0.41886 0.42601 0.44211 Alpha virt. eigenvalues -- 0.45222 0.46402 0.48035 0.48264 0.48684 Alpha virt. eigenvalues -- 0.49510 0.50091 0.50600 0.50704 0.50967 Alpha virt. eigenvalues -- 0.51316 0.52189 0.52880 0.53175 0.53381 Alpha virt. eigenvalues -- 0.53796 0.54200 0.54595 0.55629 0.55964 Alpha virt. eigenvalues -- 0.56441 0.56580 0.57518 0.57752 0.59360 Alpha virt. eigenvalues -- 0.59886 0.60219 0.60874 0.61356 0.62534 Alpha virt. eigenvalues -- 0.62624 0.62893 0.63496 0.63917 0.64283 Alpha virt. eigenvalues -- 0.64420 0.64838 0.65083 0.65609 0.66164 Alpha virt. eigenvalues -- 0.67256 0.68004 0.68311 0.68890 0.69359 Alpha virt. eigenvalues -- 0.69922 0.70342 0.70801 0.71430 0.72389 Alpha virt. eigenvalues -- 0.72587 0.73883 0.74081 0.74509 0.75624 Alpha virt. eigenvalues -- 0.76074 0.76953 0.77150 0.77693 0.78127 Alpha virt. eigenvalues -- 0.78871 0.79758 0.80143 0.80909 0.81113 Alpha virt. eigenvalues -- 0.81379 0.81730 0.82567 0.82798 0.83182 Alpha virt. eigenvalues -- 0.83309 0.83482 0.83734 0.84661 0.85094 Alpha virt. eigenvalues -- 0.86531 0.87181 0.87665 0.88432 0.88935 Alpha virt. eigenvalues -- 0.90394 0.91720 0.93205 0.93787 0.95995 Alpha virt. eigenvalues -- 0.97870 0.99313 1.00107 1.00492 1.02374 Alpha virt. eigenvalues -- 1.02910 1.04167 1.04377 1.06086 1.07099 Alpha virt. eigenvalues -- 1.07699 1.10751 1.11936 1.13037 1.13884 Alpha virt. eigenvalues -- 1.15048 1.15532 1.16890 1.17731 1.18319 Alpha virt. eigenvalues -- 1.20019 1.20723 1.22378 1.22552 1.23097 Alpha virt. eigenvalues -- 1.23698 1.24328 1.25202 1.26936 1.27372 Alpha virt. eigenvalues -- 1.28604 1.29209 1.30016 1.31217 1.31435 Alpha virt. eigenvalues -- 1.32012 1.32312 1.33116 1.33542 1.34793 Alpha virt. eigenvalues -- 1.35577 1.35627 1.36312 1.37332 1.38238 Alpha virt. eigenvalues -- 1.38992 1.40301 1.41075 1.43287 1.45433 Alpha virt. eigenvalues -- 1.47284 1.48198 1.49066 1.49588 1.50590 Alpha virt. eigenvalues -- 1.51524 1.52992 1.53778 1.54542 1.55470 Alpha virt. eigenvalues -- 1.57451 1.57906 1.58144 1.59351 1.61506 Alpha virt. eigenvalues -- 1.63117 1.63987 1.65941 1.66292 1.67139 Alpha virt. eigenvalues -- 1.68147 1.70214 1.70739 1.73991 1.76488 Alpha virt. eigenvalues -- 1.77029 1.77839 1.78184 1.79568 1.83643 Alpha virt. eigenvalues -- 1.88535 1.89671 1.90904 1.91985 1.92708 Alpha virt. eigenvalues -- 1.94188 1.94380 1.98118 1.99060 2.00067 Alpha virt. eigenvalues -- 2.01362 2.04648 2.08248 2.10745 2.13818 Alpha virt. eigenvalues -- 2.17490 2.17966 2.21870 2.22779 2.23644 Alpha virt. eigenvalues -- 2.24355 2.31468 2.32553 2.33330 2.33960 Alpha virt. eigenvalues -- 2.34301 2.35217 2.37382 2.40323 2.42169 Alpha virt. eigenvalues -- 2.45140 2.47058 2.50963 2.56484 2.60016 Alpha virt. eigenvalues -- 2.61097 2.64010 2.64800 2.65802 2.66011 Alpha virt. eigenvalues -- 2.66564 2.66834 2.67094 2.73284 2.74083 Alpha virt. eigenvalues -- 2.74730 2.74819 2.76456 2.76751 2.77519 Alpha virt. eigenvalues -- 2.78050 2.79793 2.83209 2.83494 2.83831 Alpha virt. eigenvalues -- 2.84035 2.84412 2.85102 2.87565 2.87704 Alpha virt. eigenvalues -- 2.90169 2.91334 2.93396 2.96849 2.97732 Alpha virt. eigenvalues -- 2.99766 3.00411 3.02156 3.05514 3.06501 Alpha virt. eigenvalues -- 3.08654 3.10246 3.10880 3.11763 3.11962 Alpha virt. eigenvalues -- 3.13883 3.14711 3.14863 3.17068 3.19291 Alpha virt. eigenvalues -- 3.20044 3.22109 3.24743 3.25398 3.26746 Alpha virt. eigenvalues -- 3.28170 3.28595 3.28765 3.29753 3.30100 Alpha virt. eigenvalues -- 3.30286 3.30882 3.31823 3.33174 3.34562 Alpha virt. eigenvalues -- 3.34897 3.36807 3.39877 3.40331 3.41340 Alpha virt. eigenvalues -- 3.42694 3.42949 3.45122 3.45559 3.46390 Alpha virt. eigenvalues -- 3.47831 3.47900 3.50649 3.51478 3.52528 Alpha virt. eigenvalues -- 3.52909 3.53941 3.55256 3.56327 3.56860 Alpha virt. eigenvalues -- 3.57490 3.57933 3.58329 3.59333 3.59567 Alpha virt. eigenvalues -- 3.60650 3.62570 3.63650 3.63921 3.65202 Alpha virt. eigenvalues -- 3.66266 3.66940 3.68619 3.70334 3.71644 Alpha virt. eigenvalues -- 3.73380 3.74085 3.74317 3.75358 3.76062 Alpha virt. eigenvalues -- 3.76359 3.77436 3.77833 3.79110 3.79542 Alpha virt. eigenvalues -- 3.83417 3.84564 3.87525 3.88025 3.89026 Alpha virt. eigenvalues -- 3.91118 3.91813 3.92220 3.93564 3.94350 Alpha virt. eigenvalues -- 3.94742 3.95136 3.97353 3.97531 3.98710 Alpha virt. eigenvalues -- 4.00546 4.04391 4.06586 4.10326 4.11551 Alpha virt. eigenvalues -- 4.12560 4.13691 4.24387 4.26712 4.27012 Alpha virt. eigenvalues -- 4.37643 4.43123 4.52865 4.53629 4.54445 Alpha virt. eigenvalues -- 4.59089 4.60397 4.66605 4.68406 4.76575 Alpha virt. eigenvalues -- 4.82133 4.83022 4.90568 4.94074 5.00047 Alpha virt. eigenvalues -- 5.01727 5.14466 5.20268 5.26030 5.29546 Alpha virt. eigenvalues -- 5.30172 5.45357 5.56776 5.91723 6.95572 Alpha virt. eigenvalues -- 7.06035 7.15540 7.22923 7.51159 23.66328 Alpha virt. eigenvalues -- 23.68964 23.90604 23.94700 23.99928 24.00508 Alpha virt. eigenvalues -- 24.04612 24.05451 24.08139 24.09848 24.11448 Alpha virt. eigenvalues -- 24.14350 24.16017 24.23705 24.24142 35.65845 Alpha virt. eigenvalues -- 50.04868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.312744 -0.688251 -0.229317 0.686990 -2.806588 -0.841242 2 C -0.688251 8.246889 0.030086 -0.061482 -0.307000 -0.057587 3 O -0.229317 0.030086 7.878170 -0.038424 0.149867 0.057746 4 N 0.686990 -0.061482 -0.038424 7.873323 -0.715755 -0.300411 5 C -2.806588 -0.307000 0.149867 -0.715755 9.027453 0.438412 6 C -0.841242 -0.057587 0.057746 -0.300411 0.438412 6.302921 7 C -0.544373 -0.243752 0.012438 0.225489 -0.114116 0.804284 8 C 0.096370 0.057391 -0.034408 0.171507 -0.107059 -0.674424 9 C -0.105832 -0.012901 -0.000518 -0.000806 -0.148787 -0.376113 10 C -0.078049 -0.090997 0.013687 -0.046556 0.071294 0.296936 11 C -0.233147 0.038526 0.022881 -0.242230 0.225249 -0.202315 12 H -0.023096 0.007120 -0.000035 -0.000379 -0.001119 -0.078806 13 H 0.003216 0.000040 0.000001 -0.000034 0.005727 0.024985 14 H -0.000257 -0.000028 -0.000000 0.000035 -0.000275 0.004235 15 H 0.000515 0.000030 0.000008 0.000039 0.005753 0.014317 16 H 0.006784 -0.002590 -0.002093 0.007988 -0.014457 -0.029173 17 C -0.637781 -1.176057 0.088915 -0.239568 -0.272947 0.044101 18 C 0.497505 -0.229508 -0.019031 0.164955 -0.250403 -0.069493 19 C 0.372204 -0.467844 0.118835 0.046961 -0.138578 0.003252 20 C 0.037937 -0.003021 0.000468 0.009815 0.019475 -0.001571 21 C 0.041632 -0.396714 -0.010582 0.013333 -0.201080 -0.005050 22 C -0.044558 0.769692 -0.066350 0.047663 0.241755 -0.000196 23 H 0.008411 0.009344 0.000050 -0.000489 -0.003403 -0.000217 24 H -0.000613 0.007146 0.000003 -0.000026 0.000480 -0.000002 25 H -0.000823 0.000883 0.000005 0.000009 -0.000026 -0.000000 26 H 0.000564 -0.000259 0.000036 0.000109 -0.001242 -0.000034 27 H -0.030529 0.036933 0.002781 -0.012686 0.052871 0.001183 28 H -0.002690 0.485407 -0.039154 -0.014498 0.117896 0.001261 29 H 0.314285 -0.062902 0.010883 -0.016101 0.055320 -0.002708 30 H 0.472840 -0.054942 0.005614 0.004363 -0.044939 -0.001446 7 8 9 10 11 12 1 C -0.544373 0.096370 -0.105832 -0.078049 -0.233147 -0.023096 2 C -0.243752 0.057391 -0.012901 -0.090997 0.038526 0.007120 3 O 0.012438 -0.034408 -0.000518 0.013687 0.022881 -0.000035 4 N 0.225489 0.171507 -0.000806 -0.046556 -0.242230 -0.000379 5 C -0.114116 -0.107059 -0.148787 0.071294 0.225249 -0.001119 6 C 0.804284 -0.674424 -0.376113 0.296936 -0.202315 -0.078806 7 C 7.199859 -0.564497 -0.050744 0.205212 -1.326862 0.000450 8 C -0.564497 6.944237 0.443085 -0.204705 -0.266602 0.000059 9 C -0.050744 0.443085 5.354665 0.344123 0.382279 0.024987 10 C 0.205212 -0.204705 0.344123 6.293671 -0.950268 -0.048479 11 C -1.326862 -0.266602 0.382279 -0.950268 9.101707 0.444979 12 H 0.000450 0.000059 0.024987 -0.048479 0.444979 0.588487 13 H -0.003606 0.018276 -0.072114 0.393184 -0.032114 -0.006367 14 H 0.006711 -0.051735 0.422553 -0.049876 0.005468 -0.000434 15 H -0.035119 0.409862 -0.071149 0.016825 -0.004225 0.000107 16 H 0.396162 -0.047919 0.016770 0.002801 0.010676 -0.000435 17 C -0.042271 -0.008254 0.000175 -0.010920 -0.018936 0.001416 18 C 0.074206 -0.001569 0.001618 -0.025110 -0.086258 -0.000489 19 C 0.018707 -0.001244 -0.000421 -0.002061 -0.041932 0.000273 20 C 0.001637 0.000201 0.000001 0.000030 0.001085 -0.000047 21 C -0.004908 -0.000191 -0.000019 -0.001244 -0.003126 0.000158 22 C -0.034952 0.006158 -0.001320 0.011643 0.075632 0.000183 23 H -0.000065 0.000001 -0.000004 0.000033 -0.000017 -0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.000012 -0.000000 25 H 0.000001 0.000000 -0.000000 -0.000000 -0.000006 0.000000 26 H -0.000016 0.000001 -0.000000 -0.000003 -0.000006 -0.000000 27 H -0.001139 -0.000245 0.000004 0.000620 0.003585 -0.000005 28 H -0.001932 -0.000305 0.000018 0.001520 0.009074 -0.000007 29 H -0.000643 -0.003377 0.001181 0.014866 0.027953 -0.000317 30 H 0.011254 0.002487 0.000015 -0.007861 -0.006906 -0.000405 13 14 15 16 17 18 1 C 0.003216 -0.000257 0.000515 0.006784 -0.637781 0.497505 2 C 0.000040 -0.000028 0.000030 -0.002590 -1.176057 -0.229508 3 O 0.000001 -0.000000 0.000008 -0.002093 0.088915 -0.019031 4 N -0.000034 0.000035 0.000039 0.007988 -0.239568 0.164955 5 C 0.005727 -0.000275 0.005753 -0.014457 -0.272947 -0.250403 6 C 0.024985 0.004235 0.014317 -0.029173 0.044101 -0.069493 7 C -0.003606 0.006711 -0.035119 0.396162 -0.042271 0.074206 8 C 0.018276 -0.051735 0.409862 -0.047919 -0.008254 -0.001569 9 C -0.072114 0.422553 -0.071149 0.016770 0.000175 0.001618 10 C 0.393184 -0.049876 0.016825 0.002801 -0.010920 -0.025110 11 C -0.032114 0.005468 -0.004225 0.010676 -0.018936 -0.086258 12 H -0.006367 -0.000434 0.000107 -0.000435 0.001416 -0.000489 13 H 0.589848 -0.005800 -0.000421 0.000093 0.000027 -0.000017 14 H -0.005800 0.588207 -0.005644 -0.000362 -0.000005 0.000001 15 H -0.000421 -0.005644 0.586939 -0.005905 0.000037 -0.000021 16 H 0.000093 -0.000362 -0.005905 0.538060 -0.000045 0.000069 17 C 0.000027 -0.000005 0.000037 -0.000045 9.856804 0.356239 18 C -0.000017 0.000001 -0.000021 0.000069 0.356239 10.259383 19 C -0.000000 -0.000000 -0.000001 0.000009 -0.364861 -1.620583 20 C -0.000000 -0.000000 -0.000000 0.000001 -0.718046 0.013180 21 C 0.000001 0.000000 0.000000 0.000003 0.667106 -0.456923 22 C 0.000013 -0.000000 0.000002 0.000127 -1.990207 -2.527131 23 H 0.000000 0.000000 -0.000000 0.000000 -0.109205 -0.005450 24 H -0.000000 0.000000 -0.000000 -0.000000 0.006682 -0.007022 25 H -0.000000 0.000000 0.000000 -0.000000 -0.005085 0.029809 26 H -0.000000 0.000000 -0.000000 0.000000 0.034471 -0.063298 27 H -0.000000 0.000000 -0.000000 -0.000001 -0.025772 0.372460 28 H 0.000000 0.000000 0.000000 0.000017 -0.305782 -0.070612 29 H 0.000010 -0.000000 -0.000000 -0.000016 0.005854 -0.030682 30 H 0.000008 0.000000 -0.000000 0.000033 -0.054741 0.043912 19 20 21 22 23 24 1 C 0.372204 0.037937 0.041632 -0.044558 0.008411 -0.000613 2 C -0.467844 -0.003021 -0.396714 0.769692 0.009344 0.007146 3 O 0.118835 0.000468 -0.010582 -0.066350 0.000050 0.000003 4 N 0.046961 0.009815 0.013333 0.047663 -0.000489 -0.000026 5 C -0.138578 0.019475 -0.201080 0.241755 -0.003403 0.000480 6 C 0.003252 -0.001571 -0.005050 -0.000196 -0.000217 -0.000002 7 C 0.018707 0.001637 -0.004908 -0.034952 -0.000065 -0.000001 8 C -0.001244 0.000201 -0.000191 0.006158 0.000001 0.000000 9 C -0.000421 0.000001 -0.000019 -0.001320 -0.000004 0.000000 10 C -0.002061 0.000030 -0.001244 0.011643 0.000033 0.000000 11 C -0.041932 0.001085 -0.003126 0.075632 -0.000017 0.000012 12 H 0.000273 -0.000047 0.000158 0.000183 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000001 0.000013 0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000001 -0.000000 0.000000 0.000002 -0.000000 -0.000000 16 H 0.000009 0.000001 0.000003 0.000127 0.000000 -0.000000 17 C -0.364861 -0.718046 0.667106 -1.990207 -0.109205 0.006682 18 C -1.620583 0.013180 -0.456923 -2.527131 -0.005450 -0.007022 19 C 8.423736 0.365743 0.456598 -0.986204 0.000749 0.017423 20 C 0.365743 5.391179 0.238129 0.356042 0.021344 -0.062096 21 C 0.456598 0.238129 6.048510 -0.492918 -0.043175 0.399427 22 C -0.986204 0.356042 -0.492918 10.224978 0.453412 -0.025642 23 H 0.000749 0.021344 -0.043175 0.453412 0.591154 -0.006249 24 H 0.017423 -0.062096 0.399427 -0.025642 -0.006249 0.590831 25 H -0.076917 0.437568 -0.070201 0.021410 -0.000443 -0.005611 26 H 0.433665 -0.083384 0.028303 -0.013129 0.000104 -0.000419 27 H -0.138930 0.026864 -0.024355 0.080954 -0.000388 0.000096 28 H 0.007862 -0.001653 -0.007181 0.098830 0.008193 -0.000061 29 H -0.002510 0.000621 -0.003579 0.040050 -0.000284 -0.000004 30 H -0.012699 0.000814 0.001097 -0.016374 0.000313 0.000005 25 26 27 28 29 30 1 C -0.000823 0.000564 -0.030529 -0.002690 0.314285 0.472840 2 C 0.000883 -0.000259 0.036933 0.485407 -0.062902 -0.054942 3 O 0.000005 0.000036 0.002781 -0.039154 0.010883 0.005614 4 N 0.000009 0.000109 -0.012686 -0.014498 -0.016101 0.004363 5 C -0.000026 -0.001242 0.052871 0.117896 0.055320 -0.044939 6 C -0.000000 -0.000034 0.001183 0.001261 -0.002708 -0.001446 7 C 0.000001 -0.000016 -0.001139 -0.001932 -0.000643 0.011254 8 C 0.000000 0.000001 -0.000245 -0.000305 -0.003377 0.002487 9 C -0.000000 -0.000000 0.000004 0.000018 0.001181 0.000015 10 C -0.000000 -0.000003 0.000620 0.001520 0.014866 -0.007861 11 C -0.000006 -0.000006 0.003585 0.009074 0.027953 -0.006906 12 H 0.000000 -0.000000 -0.000005 -0.000007 -0.000317 -0.000405 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000010 0.000008 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 -0.000001 0.000017 -0.000016 0.000033 17 C -0.005085 0.034471 -0.025772 -0.305782 0.005854 -0.054741 18 C 0.029809 -0.063298 0.372460 -0.070612 -0.030682 0.043912 19 C -0.076917 0.433665 -0.138930 0.007862 -0.002510 -0.012699 20 C 0.437568 -0.083384 0.026864 -0.001653 0.000621 0.000814 21 C -0.070201 0.028303 -0.024355 -0.007181 -0.003579 0.001097 22 C 0.021410 -0.013129 0.080954 0.098830 0.040050 -0.016374 23 H -0.000443 0.000104 -0.000388 0.008193 -0.000284 0.000313 24 H -0.005611 -0.000419 0.000096 -0.000061 -0.000004 0.000005 25 H 0.590459 -0.005626 -0.000398 -0.000003 -0.000000 0.000001 26 H -0.005626 0.588721 -0.005633 0.000027 -0.000002 0.000046 27 H -0.000398 -0.005633 0.552760 -0.000079 -0.000017 0.000350 28 H -0.000003 0.000027 -0.000079 0.628216 -0.015513 0.008525 29 H -0.000000 -0.000002 -0.000017 -0.015513 0.586241 -0.048291 30 H 0.000001 0.000046 0.000350 0.008525 -0.048291 0.563980 Mulliken charges: 1 1 C -0.584852 2 C 0.166348 3 O 0.047438 4 N -0.563133 5 C 0.716218 6 C 0.647156 7 C 0.012587 8 C -0.183099 9 C -0.150745 10 C -0.150317 11 C -0.934157 12 H 0.092200 13 H 0.085046 14 H 0.087207 15 H 0.088051 16 H 0.123403 17 C 0.918658 18 C -0.349739 19 C -0.411232 20 C -0.052317 21 C -0.173051 22 C -0.229561 23 H 0.076281 24 H 0.085638 25 H 0.084995 26 H 0.087004 27 H 0.108717 28 H 0.092625 29 H 0.129683 30 H 0.132948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.322220 2 C 0.258973 3 O 0.047438 4 N -0.563133 5 C 0.716218 6 C 0.647156 7 C 0.135990 8 C -0.095048 9 C -0.063538 10 C -0.065271 11 C -0.841957 17 C 0.918658 18 C -0.241022 19 C -0.324228 20 C 0.032678 21 C -0.087413 22 C -0.153279 APT charges: 1 1 C -0.069372 2 C 0.429454 3 O -0.745276 4 N 0.172116 5 C 0.240302 6 C 0.061957 7 C -0.082079 8 C -0.011191 9 C -0.060285 10 C -0.031051 11 C -0.067435 12 H 0.043303 13 H 0.028184 14 H 0.032344 15 H 0.026710 16 H 0.073912 17 C 0.031356 18 C -0.077435 19 C -0.009110 20 C -0.049322 21 C -0.024115 22 C -0.064586 23 H 0.035293 24 H 0.024363 25 H 0.029724 26 H 0.027359 27 H 0.055581 28 H -0.050602 29 H 0.016387 30 H 0.013514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039471 2 C 0.378852 3 O -0.745276 4 N 0.172116 5 C 0.240302 6 C 0.061957 7 C -0.008167 8 C 0.015519 9 C -0.027941 10 C -0.002866 11 C -0.024133 17 C 0.031356 18 C -0.021853 19 C 0.018249 20 C -0.019598 21 C 0.000248 22 C -0.029293 Electronic spatial extent (au): = 5598.6868 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1053 Y= 3.2285 Z= 0.3829 Tot= 3.2528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1146 YY= -104.1171 ZZ= -96.5948 XY= 1.9241 XZ= 1.3363 YZ= 2.8140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4943 YY= -8.5083 ZZ= -0.9860 XY= 1.9241 XZ= 1.3363 YZ= 2.8140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4337 YYY= 8.7844 ZZZ= 5.1638 XYY= -23.5396 XXY= 16.3713 XXZ= -17.6300 XZZ= 29.5473 YZZ= -4.2718 YYZ= 0.5153 XYZ= 2.1235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6119.4533 YYYY= -680.7214 ZZZZ= -445.7309 XXXY= 106.4089 XXXZ= 53.5224 YYYX= -28.3692 YYYZ= 6.7155 ZZZX= -19.6564 ZZZY= 5.9945 XXYY= -1213.4493 XXZZ= -1205.0842 YYZZ= -199.1046 XXYZ= 21.3469 YYXZ= 11.4876 ZZXY= 8.0289 N-N= 1.064072980220D+03 E-N=-3.778008937925D+03 KE= 7.065934211458D+02 Exact polarizability: 276.530 -0.952 156.696 7.595 7.140 141.232 Approx polarizability: 365.538 -8.119 284.540 14.771 16.023 240.671 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 --- -2.1666 -0.0007 -0.0006 0.0004 0.9168 4.3814 Low frequencies --- 19.5019 24.5567 40.6852 Diagonal vibrational polarizability: 21.4959910 10.5933727 35.2675274 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 19.4907 24.5538 40.6834 Red. masses -- 4.6172 3.8409 4.1324 Frc consts -- 0.0010 0.0014 0.0040 IR Inten -- 0.0011 0.2173 0.6805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.20 0.01 -0.04 0.00 -0.01 0.10 -0.12 2 6 -0.02 0.03 -0.13 -0.00 -0.06 -0.03 -0.01 0.12 -0.03 3 8 -0.01 0.04 -0.15 -0.01 -0.04 -0.07 0.00 0.09 0.05 4 7 -0.02 0.02 -0.07 -0.01 -0.02 -0.06 -0.00 0.06 0.08 5 6 -0.02 0.02 -0.09 0.00 -0.02 -0.02 -0.01 0.06 -0.01 6 6 -0.04 0.00 -0.01 0.00 0.00 -0.00 -0.03 0.02 -0.01 7 6 -0.07 -0.02 0.15 -0.00 0.03 -0.06 0.04 -0.00 -0.17 8 6 -0.08 -0.03 0.22 -0.00 0.05 -0.04 0.02 -0.05 -0.15 9 6 -0.07 -0.03 0.14 0.01 0.05 0.05 -0.06 -0.08 0.03 10 6 -0.05 -0.01 -0.02 0.01 0.02 0.11 -0.12 -0.06 0.18 11 6 -0.03 0.01 -0.10 0.01 0.00 0.09 -0.11 -0.01 0.16 12 1 -0.01 0.02 -0.22 0.01 -0.01 0.13 -0.16 0.00 0.28 13 1 -0.04 -0.00 -0.09 0.02 0.02 0.18 -0.19 -0.08 0.32 14 1 -0.09 -0.04 0.20 0.01 0.06 0.07 -0.07 -0.12 0.05 15 1 -0.10 -0.05 0.35 -0.00 0.06 -0.09 0.08 -0.07 -0.27 16 1 -0.07 -0.02 0.22 -0.01 0.03 -0.13 0.10 0.02 -0.30 17 6 0.02 0.01 -0.04 0.00 -0.04 -0.01 0.01 0.06 -0.02 18 6 0.11 0.01 -0.02 0.09 -0.21 0.03 0.02 0.01 -0.01 19 6 0.16 -0.01 0.07 0.09 -0.17 0.05 0.06 -0.09 0.01 20 6 0.12 -0.03 0.14 -0.01 0.05 0.02 0.08 -0.15 0.01 21 6 0.03 -0.03 0.12 -0.10 0.22 -0.02 0.07 -0.10 0.00 22 6 -0.02 -0.01 0.04 -0.09 0.18 -0.03 0.03 0.01 -0.01 23 1 -0.09 -0.01 0.03 -0.16 0.32 -0.06 0.03 0.04 -0.02 24 1 -0.01 -0.05 0.18 -0.18 0.40 -0.04 0.09 -0.14 0.01 25 1 0.15 -0.05 0.20 -0.01 0.08 0.03 0.11 -0.23 0.02 26 1 0.23 -0.01 0.08 0.16 -0.31 0.08 0.07 -0.13 0.01 27 1 0.15 0.03 -0.08 0.17 -0.38 0.06 0.01 0.05 -0.01 28 1 -0.10 0.04 -0.11 -0.00 -0.09 -0.03 -0.04 0.20 -0.02 29 1 0.03 0.12 -0.26 0.02 -0.06 0.02 0.01 0.18 -0.18 30 1 -0.00 -0.06 -0.27 0.02 -0.02 0.02 -0.02 0.01 -0.19 4 5 6 A A A Frequencies -- 95.5950 113.4821 149.7460 Red. masses -- 3.9677 5.2093 4.6435 Frc consts -- 0.0214 0.0395 0.0613 IR Inten -- 5.8266 0.2812 1.8948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.26 0.01 0.00 -0.10 -0.14 -0.04 0.04 2 6 0.01 0.01 0.07 -0.02 0.02 0.08 -0.03 0.09 -0.00 3 8 0.01 0.07 -0.10 0.00 -0.03 0.19 0.10 0.03 -0.00 4 7 0.05 0.11 -0.23 0.05 -0.02 -0.05 0.09 -0.11 -0.03 5 6 0.02 0.08 -0.04 0.06 -0.01 -0.21 -0.03 -0.15 -0.01 6 6 0.02 0.05 -0.04 0.07 0.00 -0.26 -0.02 -0.15 -0.01 7 6 0.05 0.00 0.01 0.04 0.01 -0.18 -0.11 -0.06 -0.02 8 6 0.03 -0.07 0.06 -0.01 0.01 0.08 -0.08 0.08 -0.01 9 6 -0.04 -0.09 0.04 -0.02 0.00 0.26 0.04 0.12 0.02 10 6 -0.07 -0.04 -0.03 0.03 0.00 0.10 0.14 0.02 0.03 11 6 -0.04 0.04 -0.06 0.08 0.00 -0.17 0.09 -0.11 0.01 12 1 -0.07 0.08 -0.11 0.10 -0.00 -0.26 0.17 -0.19 0.02 13 1 -0.12 -0.05 -0.05 0.03 -0.00 0.20 0.24 0.05 0.05 14 1 -0.06 -0.14 0.07 -0.06 0.00 0.51 0.07 0.22 0.03 15 1 0.05 -0.12 0.11 -0.04 0.02 0.18 -0.16 0.16 -0.01 16 1 0.10 0.01 0.04 0.04 0.01 -0.27 -0.22 -0.09 -0.04 17 6 -0.01 0.05 0.04 -0.01 -0.02 0.08 -0.06 0.19 -0.02 18 6 -0.04 -0.01 0.04 -0.06 -0.02 0.07 -0.05 0.15 -0.02 19 6 -0.02 -0.11 0.02 -0.10 0.01 0.02 0.01 -0.04 0.01 20 6 0.01 -0.13 -0.02 -0.08 0.03 -0.02 0.06 -0.16 0.03 21 6 0.03 -0.04 -0.03 -0.02 0.01 -0.00 0.02 -0.02 -0.00 22 6 0.02 0.05 0.00 0.01 -0.02 0.04 -0.04 0.16 -0.03 23 1 0.04 0.10 -0.00 0.04 -0.02 0.05 -0.06 0.22 -0.04 24 1 0.06 -0.06 -0.05 -0.00 0.02 -0.03 0.05 -0.08 0.01 25 1 0.03 -0.22 -0.03 -0.11 0.06 -0.05 0.13 -0.34 0.06 26 1 -0.04 -0.17 0.02 -0.14 0.03 0.01 0.03 -0.12 0.03 27 1 -0.06 -0.02 0.08 -0.08 -0.02 0.10 -0.08 0.19 -0.02 28 1 0.07 -0.14 0.04 -0.06 0.13 0.09 0.01 0.09 -0.01 29 1 -0.11 -0.19 0.41 -0.11 0.02 -0.14 -0.22 -0.11 0.07 30 1 -0.00 0.28 0.44 0.12 -0.01 -0.08 -0.21 0.03 0.07 7 8 9 A A A Frequencies -- 211.2441 244.3399 302.3426 Red. masses -- 4.1137 5.3470 5.2611 Frc consts -- 0.1082 0.1881 0.2834 IR Inten -- 1.1066 0.8187 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.20 -0.02 -0.02 0.04 -0.05 0.08 -0.02 2 6 0.04 -0.03 -0.02 0.05 0.02 0.07 -0.02 0.11 0.01 3 8 -0.07 -0.07 0.17 0.05 0.03 0.00 -0.01 0.03 0.24 4 7 -0.05 -0.02 0.10 0.04 -0.02 -0.04 0.10 0.06 -0.24 5 6 -0.03 -0.00 0.04 -0.04 -0.04 -0.01 0.04 0.03 -0.21 6 6 -0.02 0.02 -0.07 -0.11 -0.07 -0.02 -0.00 -0.04 0.01 7 6 -0.02 0.02 -0.09 -0.20 -0.01 -0.03 -0.05 -0.05 0.17 8 6 -0.04 0.01 -0.00 -0.20 0.07 -0.03 -0.01 0.00 0.03 9 6 -0.07 -0.00 0.07 -0.16 0.08 -0.03 0.06 0.03 -0.16 10 6 -0.05 0.01 -0.02 -0.09 0.01 -0.02 0.03 -0.01 0.07 11 6 -0.03 0.02 -0.09 -0.11 -0.07 -0.02 -0.01 -0.05 0.16 12 1 -0.03 0.03 -0.13 -0.09 -0.08 -0.02 -0.00 -0.08 0.23 13 1 -0.06 0.00 0.00 -0.02 0.03 -0.01 0.04 -0.01 0.11 14 1 -0.09 -0.01 0.17 -0.14 0.13 -0.03 0.11 0.07 -0.37 15 1 -0.04 -0.00 0.03 -0.22 0.09 -0.03 -0.03 0.02 0.03 16 1 -0.02 0.03 -0.12 -0.28 -0.03 -0.05 -0.09 -0.06 0.28 17 6 0.00 -0.01 -0.16 0.15 -0.03 0.13 -0.03 -0.04 -0.08 18 6 0.11 0.03 -0.16 0.12 -0.08 0.13 0.04 -0.10 -0.07 19 6 0.18 0.05 -0.04 0.04 0.00 0.00 0.05 -0.01 -0.01 20 6 0.13 0.03 0.04 0.06 0.12 -0.12 -0.03 0.09 0.02 21 6 0.01 0.01 0.02 0.18 0.03 -0.08 -0.05 -0.04 0.03 22 6 -0.04 -0.01 -0.10 0.24 -0.05 0.04 -0.04 -0.12 -0.03 23 1 -0.11 -0.05 -0.11 0.36 -0.05 0.06 -0.09 -0.18 -0.03 24 1 -0.05 -0.01 0.11 0.21 0.06 -0.14 -0.08 -0.05 0.08 25 1 0.16 0.03 0.12 -0.02 0.25 -0.22 -0.05 0.21 0.04 26 1 0.26 0.07 -0.04 -0.06 -0.01 -0.01 0.11 0.01 -0.01 27 1 0.17 0.05 -0.25 0.11 -0.15 0.19 0.09 -0.14 -0.11 28 1 0.24 0.01 -0.04 -0.01 0.00 0.07 0.07 0.27 0.01 29 1 -0.07 -0.24 0.35 -0.05 -0.03 0.05 -0.19 -0.05 0.04 30 1 -0.09 0.19 0.35 -0.03 0.00 0.05 -0.02 0.20 0.09 10 11 12 A A A Frequencies -- 320.5668 402.7033 412.9278 Red. masses -- 4.9148 6.6116 2.8668 Frc consts -- 0.2976 0.6317 0.2880 IR Inten -- 0.4317 0.1347 0.0323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.13 0.08 0.21 0.01 0.01 -0.01 -0.00 -0.00 2 6 -0.04 0.16 -0.06 0.17 -0.02 0.02 -0.01 0.00 -0.00 3 8 0.05 0.19 -0.13 0.27 0.03 0.00 -0.01 -0.00 0.01 4 7 0.03 0.05 0.11 0.26 0.01 0.05 -0.01 -0.00 -0.00 5 6 -0.04 0.02 0.13 0.15 -0.01 0.06 -0.00 0.00 -0.02 6 6 -0.00 -0.08 0.00 0.03 -0.02 0.02 0.00 0.00 -0.01 7 6 0.01 -0.07 -0.10 -0.08 0.07 -0.04 0.04 0.02 -0.19 8 6 0.01 -0.01 -0.02 -0.12 0.08 -0.00 -0.04 -0.02 0.21 9 6 0.06 0.00 0.10 -0.20 0.06 -0.02 0.01 -0.00 -0.01 10 6 0.11 -0.01 -0.02 -0.13 -0.00 -0.05 0.04 0.02 -0.19 11 6 0.09 -0.07 -0.07 -0.11 -0.03 -0.01 -0.04 -0.02 0.21 12 1 0.14 -0.12 -0.10 -0.17 0.03 -0.01 -0.09 -0.04 0.47 13 1 0.15 -0.00 -0.04 -0.06 0.02 -0.07 0.08 0.04 -0.42 14 1 0.05 0.03 0.23 -0.20 0.06 -0.01 0.02 0.00 -0.05 15 1 -0.03 0.04 -0.03 -0.08 0.04 0.01 -0.08 -0.04 0.45 16 1 -0.00 -0.07 -0.17 -0.17 0.05 -0.10 0.09 0.04 -0.43 17 6 -0.03 -0.02 -0.06 0.01 -0.05 -0.09 -0.00 0.00 0.00 18 6 0.03 -0.17 -0.03 -0.09 -0.01 -0.11 0.01 -0.02 0.01 19 6 0.01 -0.06 -0.00 -0.06 -0.04 -0.02 -0.00 0.02 -0.00 20 6 -0.10 0.13 0.01 -0.12 -0.06 0.10 0.01 0.00 -0.00 21 6 -0.05 -0.07 0.04 -0.15 0.01 0.08 0.01 -0.02 0.00 22 6 -0.02 -0.18 0.01 -0.12 -0.05 0.01 -0.00 0.02 -0.00 23 1 -0.04 -0.29 0.03 -0.24 -0.12 -0.00 -0.01 0.04 -0.01 24 1 -0.06 -0.10 0.07 -0.17 0.06 0.08 0.02 -0.04 0.01 25 1 -0.17 0.35 -0.01 -0.09 -0.09 0.15 0.00 -0.00 -0.00 26 1 0.06 -0.06 0.01 0.05 -0.01 -0.00 -0.02 0.04 -0.01 27 1 0.08 -0.27 -0.01 -0.12 0.04 -0.11 0.02 -0.03 0.01 28 1 -0.03 0.12 -0.06 0.23 0.00 0.02 -0.01 0.00 0.00 29 1 -0.09 0.04 0.15 0.29 0.09 -0.03 -0.01 -0.01 0.00 30 1 -0.25 0.21 0.10 0.25 -0.08 -0.04 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 414.3065 439.3800 462.0073 Red. masses -- 2.8782 4.5467 3.7029 Frc consts -- 0.2911 0.5172 0.4657 IR Inten -- 0.4411 10.3907 0.4503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.17 0.12 0.02 0.03 0.04 0.03 2 6 0.01 -0.00 0.00 0.03 -0.07 0.04 0.02 -0.03 -0.04 3 8 0.02 0.00 -0.00 -0.14 0.01 0.02 0.01 0.02 -0.12 4 7 0.02 -0.00 0.00 -0.06 0.20 -0.04 -0.05 -0.01 0.26 5 6 0.01 -0.00 0.01 0.01 0.18 0.05 0.06 0.06 -0.19 6 6 0.00 0.00 0.00 -0.05 -0.15 0.00 0.04 -0.01 -0.21 7 6 -0.01 0.01 0.02 -0.09 -0.15 -0.04 -0.03 -0.03 0.04 8 6 -0.00 0.01 -0.02 -0.07 -0.01 -0.03 -0.03 -0.00 0.08 9 6 -0.01 0.00 0.00 0.04 0.03 0.03 0.03 0.02 -0.15 10 6 -0.01 -0.00 0.01 0.11 -0.04 0.00 -0.01 -0.02 0.11 11 6 -0.00 0.00 -0.02 0.05 -0.17 -0.01 -0.00 -0.03 0.03 12 1 -0.00 0.01 -0.05 0.14 -0.26 -0.02 -0.02 -0.06 0.17 13 1 -0.01 -0.00 0.03 0.21 -0.02 -0.00 -0.02 -0.03 0.29 14 1 -0.01 0.00 0.01 0.05 0.12 0.07 0.06 0.05 -0.30 15 1 0.01 0.00 -0.04 -0.16 0.08 -0.05 -0.08 -0.01 0.24 16 1 -0.01 0.00 0.03 -0.17 -0.17 -0.09 -0.08 -0.05 0.20 17 6 0.00 -0.01 -0.01 0.04 -0.13 0.02 0.02 -0.01 0.01 18 6 0.07 -0.19 0.03 -0.01 0.04 -0.02 -0.01 0.00 0.01 19 6 -0.07 0.19 -0.04 -0.01 0.06 -0.02 -0.03 0.00 -0.00 20 6 -0.00 -0.01 0.01 0.04 -0.09 0.02 -0.02 -0.02 0.01 21 6 0.06 -0.18 0.04 -0.02 0.06 -0.01 -0.01 0.01 0.01 22 6 -0.08 0.19 -0.04 -0.02 0.04 -0.02 0.00 0.01 0.02 23 1 -0.18 0.42 -0.09 -0.06 0.15 -0.04 -0.01 0.03 0.02 24 1 0.14 -0.41 0.09 -0.06 0.15 -0.03 0.00 0.03 -0.02 25 1 0.00 -0.03 0.01 0.08 -0.19 0.05 -0.02 -0.04 0.00 26 1 -0.15 0.42 -0.09 -0.05 0.17 -0.04 -0.03 0.02 -0.00 27 1 0.15 -0.41 0.08 -0.05 0.15 -0.05 -0.04 0.02 0.03 28 1 0.01 -0.00 0.00 0.02 -0.11 0.04 -0.00 -0.10 -0.05 29 1 0.01 0.00 -0.00 0.34 0.24 -0.03 -0.15 -0.30 0.24 30 1 0.01 -0.01 -0.00 0.29 -0.01 -0.04 0.12 0.38 0.32 16 17 18 A A A Frequencies -- 545.4080 555.9783 619.9431 Red. masses -- 3.0426 2.8664 4.7335 Frc consts -- 0.5333 0.5220 1.0719 IR Inten -- 16.8454 11.3826 9.3933 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.01 -0.04 -0.03 0.03 0.02 -0.02 0.01 2 6 0.03 -0.06 0.00 -0.03 0.01 0.07 -0.12 -0.07 0.28 3 8 -0.05 -0.07 0.01 0.02 0.06 -0.01 0.06 0.10 -0.07 4 7 -0.04 0.05 -0.01 0.03 0.00 -0.06 0.02 -0.01 0.08 5 6 0.02 0.05 0.06 -0.07 -0.05 0.22 0.04 0.02 -0.13 6 6 0.01 -0.02 -0.06 0.03 0.03 -0.20 0.01 -0.01 0.04 7 6 -0.02 -0.02 -0.02 0.01 0.01 -0.04 0.00 -0.00 0.02 8 6 -0.02 -0.00 0.02 -0.01 -0.01 0.09 0.01 0.02 -0.01 9 6 0.00 0.01 -0.04 0.04 0.00 -0.13 -0.02 0.01 0.03 10 6 0.01 -0.02 0.03 -0.02 -0.00 0.10 -0.01 0.00 -0.02 11 6 0.00 -0.04 -0.01 0.01 0.02 -0.04 -0.02 -0.02 0.02 12 1 0.01 -0.06 0.06 -0.04 0.00 0.21 0.00 -0.00 -0.08 13 1 0.02 -0.02 0.11 -0.09 -0.03 0.39 0.04 0.02 -0.13 14 1 0.01 0.03 -0.04 0.03 -0.00 -0.13 -0.01 -0.00 -0.03 15 1 -0.05 0.00 0.10 -0.07 -0.04 0.39 0.04 0.02 -0.13 16 1 -0.06 -0.04 0.05 -0.02 -0.01 0.24 0.00 0.00 -0.08 17 6 -0.08 0.25 -0.05 -0.01 -0.06 0.01 -0.21 -0.04 0.04 18 6 -0.02 0.03 -0.00 0.01 -0.01 -0.01 0.01 0.04 0.04 19 6 0.03 -0.11 0.03 0.02 0.03 -0.00 0.09 0.03 0.10 20 6 -0.07 0.15 -0.03 0.05 -0.02 -0.00 0.19 0.09 -0.07 21 6 0.05 -0.11 0.03 -0.02 0.02 -0.02 -0.05 -0.06 -0.11 22 6 -0.01 0.05 -0.00 -0.01 -0.03 -0.03 -0.10 -0.06 -0.18 23 1 0.08 -0.21 0.05 -0.02 0.03 -0.04 0.05 -0.07 -0.16 24 1 0.18 -0.43 0.09 -0.07 0.09 -0.00 -0.17 -0.15 0.11 25 1 -0.09 0.19 -0.05 0.05 -0.03 0.01 0.21 0.07 -0.04 26 1 0.15 -0.42 0.10 -0.02 0.10 -0.02 0.01 -0.10 0.10 27 1 0.07 -0.23 0.07 0.02 0.05 -0.06 0.18 -0.01 -0.14 28 1 0.11 -0.12 -0.01 -0.02 0.01 0.07 -0.13 -0.17 0.28 29 1 0.24 0.13 -0.07 0.14 0.30 -0.17 -0.17 0.17 -0.18 30 1 0.19 -0.18 -0.08 -0.13 -0.36 -0.25 0.38 -0.21 -0.04 19 20 21 A A A Frequencies -- 634.2747 635.3924 675.5255 Red. masses -- 6.4096 6.4175 5.6177 Frc consts -- 1.5193 1.5265 1.5104 IR Inten -- 0.1969 0.0726 18.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.02 -0.02 -0.01 -0.04 0.15 -0.02 2 6 -0.03 -0.02 -0.02 0.02 0.01 -0.01 -0.11 0.04 -0.14 3 8 0.01 -0.03 0.02 -0.00 -0.01 -0.01 -0.09 -0.13 -0.01 4 7 0.03 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.01 -0.02 5 6 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.12 0.01 0.11 6 6 -0.01 -0.10 -0.01 -0.04 -0.09 -0.02 0.23 -0.06 0.03 7 6 0.13 -0.18 0.01 0.12 -0.19 0.01 0.09 0.17 0.02 8 6 0.22 0.13 0.06 0.21 0.10 0.05 0.06 0.16 0.03 9 6 0.01 0.11 0.01 0.03 0.09 0.01 -0.23 0.06 -0.06 10 6 -0.14 0.21 -0.01 -0.13 0.21 -0.01 -0.01 -0.20 -0.01 11 6 -0.20 -0.11 -0.05 -0.19 -0.09 -0.05 0.02 -0.19 -0.03 12 1 -0.12 -0.19 -0.03 -0.10 -0.18 -0.03 -0.15 -0.04 0.02 13 1 -0.01 0.24 0.04 -0.03 0.24 0.02 0.23 -0.14 0.12 14 1 -0.07 -0.19 -0.02 -0.04 -0.19 -0.02 -0.23 0.07 0.01 15 1 0.14 0.21 0.06 0.11 0.20 0.04 0.23 -0.03 0.13 16 1 0.01 -0.22 -0.01 0.03 -0.21 -0.01 -0.13 0.11 0.03 17 6 0.01 0.03 0.10 -0.01 -0.03 -0.10 -0.07 -0.03 0.03 18 6 0.19 0.09 0.08 -0.20 -0.10 -0.07 -0.02 0.01 0.08 19 6 0.10 -0.01 -0.20 -0.11 0.01 0.22 -0.01 0.01 0.11 20 6 -0.02 -0.02 -0.10 0.02 0.02 0.10 0.08 0.02 -0.03 21 6 -0.20 -0.10 -0.08 0.22 0.11 0.09 0.02 -0.01 -0.04 22 6 -0.10 0.01 0.19 0.11 -0.00 -0.19 -0.01 -0.02 -0.06 23 1 0.02 0.06 0.20 -0.02 -0.05 -0.20 0.03 0.10 -0.07 24 1 -0.14 -0.10 -0.16 0.16 0.12 0.17 -0.06 0.05 0.02 25 1 0.07 0.08 0.15 -0.08 -0.08 -0.17 0.03 0.08 -0.11 26 1 -0.02 -0.07 -0.21 0.02 0.08 0.23 -0.13 0.04 0.08 27 1 0.13 0.09 0.15 -0.15 -0.09 -0.15 -0.00 0.10 -0.01 28 1 -0.07 -0.01 -0.02 0.05 0.01 -0.01 -0.25 0.05 -0.13 29 1 0.01 -0.00 0.02 -0.02 -0.01 -0.02 0.02 -0.02 0.13 30 1 -0.04 0.03 0.00 -0.03 -0.02 -0.01 -0.24 0.30 0.04 22 23 24 A A A Frequencies -- 705.7754 711.5765 730.7708 Red. masses -- 1.7289 1.7017 4.8739 Frc consts -- 0.5074 0.5077 1.5335 IR Inten -- 39.3011 41.3634 3.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.05 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.05 0.20 3 8 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.12 0.18 -0.04 4 7 0.00 -0.00 0.01 0.01 0.00 0.00 -0.14 -0.05 -0.01 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.08 6 6 0.01 0.01 -0.09 -0.02 0.00 0.00 0.11 -0.03 -0.01 7 6 -0.02 -0.01 0.07 -0.01 -0.01 -0.01 0.07 0.09 0.05 8 6 0.02 0.01 -0.14 -0.01 -0.01 0.00 0.09 0.11 0.01 9 6 -0.01 -0.01 0.07 0.02 -0.00 -0.00 -0.13 0.03 0.01 10 6 0.03 0.02 -0.14 -0.00 0.02 0.01 0.01 -0.12 -0.03 11 6 -0.01 -0.00 0.07 -0.00 0.02 -0.00 0.00 -0.13 0.02 12 1 -0.10 -0.04 0.52 0.01 0.01 -0.01 -0.06 -0.06 -0.03 13 1 -0.04 -0.01 0.17 -0.02 0.01 -0.00 0.20 -0.07 -0.08 14 1 -0.11 -0.05 0.59 0.02 -0.00 -0.02 -0.12 0.02 -0.04 15 1 -0.04 -0.01 0.15 -0.02 0.00 -0.01 0.23 -0.00 -0.05 16 1 -0.09 -0.04 0.47 0.01 -0.01 -0.02 -0.05 0.06 0.01 17 6 -0.00 -0.00 0.00 0.03 -0.09 0.02 0.10 0.01 -0.04 18 6 -0.00 0.00 0.00 -0.03 0.06 -0.01 0.01 -0.02 -0.14 19 6 0.00 -0.00 0.01 0.05 -0.12 0.03 0.03 -0.04 -0.14 20 6 0.00 0.00 -0.00 -0.02 0.06 -0.01 -0.11 -0.02 0.05 21 6 0.00 -0.01 -0.00 0.05 -0.13 0.03 0.05 0.01 0.09 22 6 -0.00 0.00 -0.00 -0.03 0.06 -0.02 0.05 0.04 0.07 23 1 -0.00 0.01 -0.01 -0.18 0.47 -0.10 -0.08 0.09 0.04 24 1 -0.00 -0.00 0.00 -0.07 0.18 -0.03 0.11 0.10 -0.05 25 1 -0.00 0.02 -0.01 -0.21 0.55 -0.12 -0.13 0.10 0.08 26 1 -0.01 -0.00 0.00 -0.07 0.17 -0.03 0.17 0.09 -0.15 27 1 -0.00 0.02 -0.00 -0.17 0.45 -0.11 -0.08 0.04 -0.07 28 1 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.17 -0.07 0.17 29 1 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.24 0.15 -0.23 30 1 -0.00 0.02 0.01 -0.01 0.03 0.01 0.19 -0.38 -0.10 25 26 27 A A A Frequencies -- 772.6727 776.8141 832.8849 Red. masses -- 1.9551 1.9215 4.6572 Frc consts -- 0.6877 0.6832 1.9035 IR Inten -- 34.8919 31.6606 6.2775 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.03 -0.02 -0.01 0.14 -0.24 -0.03 2 6 0.00 0.01 -0.01 0.01 0.01 0.03 0.12 0.01 -0.19 3 8 -0.00 -0.03 -0.01 -0.01 0.01 0.00 -0.03 0.26 0.08 4 7 -0.01 0.01 0.01 -0.02 -0.01 -0.00 -0.09 -0.00 -0.04 5 6 0.01 0.01 0.01 0.01 0.01 -0.06 -0.06 -0.04 0.00 6 6 0.01 0.01 -0.07 -0.04 -0.02 0.19 -0.00 0.00 -0.01 7 6 -0.01 -0.01 0.03 0.02 0.01 -0.08 0.02 0.01 0.01 8 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.03 0.03 0.01 9 6 -0.00 -0.00 0.05 0.02 0.01 -0.12 -0.03 0.01 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 11 6 -0.01 -0.00 0.04 0.02 0.00 -0.09 0.00 -0.03 -0.01 12 1 0.01 -0.00 -0.03 -0.01 -0.01 0.07 0.00 -0.05 0.04 13 1 0.04 0.02 -0.21 -0.11 -0.05 0.54 0.06 -0.02 0.00 14 1 0.04 0.02 -0.17 -0.09 -0.04 0.47 -0.02 0.00 -0.05 15 1 0.02 0.02 -0.19 -0.09 -0.04 0.48 0.07 0.00 -0.03 16 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 17 6 -0.07 0.18 -0.04 -0.02 0.07 -0.02 0.01 -0.01 -0.01 18 6 0.03 -0.08 0.03 0.01 -0.03 0.00 0.01 0.03 0.14 19 6 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.04 0.01 0.16 20 6 0.05 -0.11 0.02 0.02 -0.04 0.01 0.06 0.02 -0.05 21 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.09 -0.04 -0.08 22 6 0.02 -0.09 0.01 0.01 -0.03 0.01 -0.06 -0.02 -0.05 23 1 -0.02 0.04 -0.01 -0.01 0.01 -0.00 -0.00 -0.07 -0.03 24 1 -0.21 0.49 -0.10 -0.08 0.19 -0.04 -0.15 -0.13 0.05 25 1 -0.15 0.42 -0.09 -0.06 0.16 -0.03 0.06 -0.02 -0.07 26 1 -0.20 0.46 -0.09 -0.06 0.17 -0.04 -0.25 -0.02 0.14 27 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.11 0.12 28 1 0.07 -0.03 -0.02 0.04 -0.01 0.02 0.29 0.21 -0.18 29 1 0.07 0.06 -0.03 -0.06 -0.05 -0.01 0.30 -0.47 0.18 30 1 0.06 -0.09 -0.02 0.11 0.02 0.04 -0.07 0.02 0.12 28 29 30 A A A Frequencies -- 853.6492 855.7878 866.4245 Red. masses -- 1.2563 1.2705 7.0375 Frc consts -- 0.5394 0.5482 3.1126 IR Inten -- 0.1064 0.7072 27.1770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.29 0.21 0.09 2 6 -0.01 -0.01 0.01 0.01 0.02 -0.00 0.08 0.36 0.08 3 8 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.18 -0.06 -0.09 4 7 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.09 -0.30 -0.06 5 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.07 -0.20 0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 7 6 -0.01 -0.00 0.07 -0.00 -0.00 0.01 -0.03 -0.04 -0.01 8 6 -0.01 -0.01 0.07 -0.00 -0.00 0.01 -0.05 -0.06 -0.01 9 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.04 -0.02 0.02 10 6 0.01 0.00 -0.06 -0.00 0.00 -0.01 -0.04 0.10 -0.01 11 6 0.02 0.01 -0.08 0.00 0.00 -0.01 -0.01 0.07 -0.00 12 1 -0.11 -0.05 0.53 -0.01 -0.00 0.05 -0.02 0.06 0.08 13 1 -0.08 -0.04 0.42 -0.01 0.00 0.03 -0.16 0.07 -0.00 14 1 0.02 0.01 -0.08 0.00 -0.00 -0.01 0.04 -0.05 -0.05 15 1 0.10 0.04 -0.51 0.00 0.00 -0.04 -0.09 0.01 -0.09 16 1 0.09 0.04 -0.45 0.00 0.00 -0.03 -0.04 -0.05 -0.03 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 18 6 0.00 -0.01 -0.00 -0.03 0.07 -0.01 0.01 -0.03 0.03 19 6 0.00 -0.01 -0.00 -0.03 0.07 -0.01 0.01 -0.01 0.04 20 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.01 21 6 0.00 0.01 0.00 0.02 -0.07 0.01 -0.08 0.00 -0.04 22 6 0.00 0.01 0.00 0.02 -0.07 0.01 -0.03 -0.01 -0.03 23 1 0.02 -0.04 0.01 -0.18 0.48 -0.10 0.00 -0.05 -0.02 24 1 0.02 -0.02 0.00 -0.17 0.42 -0.08 -0.03 -0.27 0.07 25 1 -0.01 0.01 -0.00 0.02 -0.04 0.01 0.09 -0.13 0.06 26 1 -0.01 0.04 -0.01 0.17 -0.46 0.11 -0.08 0.09 0.02 27 1 -0.01 0.03 -0.01 0.16 -0.43 0.11 -0.09 0.24 -0.03 28 1 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.10 0.14 0.04 29 1 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.12 0.21 0.05 30 1 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.31 0.17 0.08 31 32 33 A A A Frequencies -- 923.8815 932.1986 940.4134 Red. masses -- 1.7439 1.4398 2.6955 Frc consts -- 0.8770 0.7372 1.4045 IR Inten -- 16.1033 3.5297 7.5050 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.01 -0.02 -0.02 -0.11 0.01 0.01 2 6 -0.08 -0.06 -0.01 -0.01 -0.00 0.02 0.20 0.09 0.05 3 8 0.02 0.07 0.03 0.01 -0.00 0.00 0.04 -0.11 -0.04 4 7 -0.03 -0.06 -0.03 -0.00 0.01 -0.00 -0.07 0.05 0.00 5 6 0.01 -0.04 0.02 0.00 0.01 -0.01 -0.02 0.05 -0.04 6 6 0.01 -0.01 0.02 -0.01 -0.00 0.06 -0.03 0.01 0.03 7 6 0.00 0.00 -0.03 0.01 0.01 -0.08 0.01 0.01 -0.03 8 6 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.00 9 6 -0.00 -0.01 0.03 -0.02 -0.01 0.09 -0.01 0.00 0.04 10 6 -0.01 0.01 0.02 -0.01 -0.00 0.03 0.02 -0.04 0.01 11 6 0.01 0.01 -0.04 0.02 0.01 -0.10 0.00 -0.02 -0.04 12 1 -0.04 -0.01 0.20 -0.11 -0.05 0.53 -0.06 -0.04 0.21 13 1 -0.00 0.02 -0.09 0.04 0.01 -0.17 0.06 -0.02 -0.03 14 1 0.04 0.00 -0.20 0.10 0.05 -0.49 0.05 0.04 -0.19 15 1 -0.02 -0.01 0.04 -0.03 -0.01 0.14 0.02 0.00 0.07 16 1 -0.05 -0.02 0.17 -0.09 -0.04 0.42 -0.01 0.00 0.16 17 6 -0.01 -0.04 0.02 -0.02 0.03 -0.00 0.09 -0.05 -0.01 18 6 -0.03 0.06 -0.04 0.01 -0.04 0.00 -0.01 0.07 0.03 19 6 0.01 -0.00 -0.04 0.00 -0.00 -0.01 -0.02 0.01 0.08 20 6 0.03 -0.08 0.02 -0.02 0.04 -0.01 0.03 -0.05 0.01 21 6 0.04 -0.00 0.02 0.00 0.01 0.00 -0.08 -0.05 -0.04 22 6 -0.02 0.09 -0.00 0.02 -0.04 0.01 -0.05 0.05 -0.05 23 1 0.17 -0.44 0.10 -0.08 0.23 -0.04 0.10 -0.34 0.02 24 1 0.02 0.13 -0.03 0.02 -0.04 0.01 -0.15 -0.03 0.02 25 1 -0.17 0.44 -0.10 0.08 -0.22 0.05 -0.10 0.32 -0.04 26 1 0.05 -0.01 -0.03 0.01 0.02 -0.01 -0.08 -0.03 0.08 27 1 0.15 -0.41 0.07 -0.08 0.20 -0.06 0.10 -0.28 0.15 28 1 -0.20 0.02 0.02 -0.03 0.00 0.02 0.36 0.07 0.03 29 1 0.13 -0.10 0.12 -0.02 -0.07 0.01 -0.32 0.17 -0.17 30 1 0.05 0.20 0.08 0.04 0.04 0.03 -0.17 -0.13 -0.11 34 35 36 A A A Frequencies -- 943.8430 981.0517 983.1512 Red. masses -- 7.2141 1.3756 1.3651 Frc consts -- 3.7865 0.7801 0.7774 IR Inten -- 213.5433 0.0478 0.1286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.19 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 2 6 0.01 0.09 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.39 0.03 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 4 7 0.45 0.11 0.12 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.05 -0.05 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.05 -0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 7 6 -0.00 -0.03 -0.02 -0.00 0.00 0.00 0.02 0.01 -0.08 8 6 -0.04 -0.04 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.05 9 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.01 0.06 10 6 -0.03 0.07 0.01 0.00 -0.00 0.00 0.02 0.01 -0.11 11 6 0.02 0.07 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.07 12 1 -0.03 0.08 0.16 -0.00 -0.00 0.01 0.08 0.04 -0.41 13 1 -0.10 0.06 -0.05 0.00 -0.00 -0.01 -0.13 -0.05 0.63 14 1 0.01 -0.01 -0.14 -0.00 -0.00 0.00 0.07 0.03 -0.34 15 1 -0.09 -0.02 0.03 0.00 -0.00 0.01 0.05 0.02 -0.25 16 1 -0.02 -0.04 0.10 0.00 0.00 -0.01 -0.09 -0.04 0.43 17 6 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 18 6 -0.01 0.03 -0.01 0.04 -0.08 0.02 0.00 -0.00 0.00 19 6 -0.00 0.02 0.00 -0.03 0.07 -0.01 -0.00 0.00 -0.00 20 6 0.02 -0.05 0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 21 6 0.00 -0.01 0.00 0.04 -0.10 0.02 0.00 -0.00 0.00 22 6 -0.02 0.06 0.00 -0.03 0.08 -0.02 -0.00 0.00 0.00 23 1 0.13 -0.28 0.07 0.16 -0.43 0.08 0.00 -0.01 0.00 24 1 -0.00 0.03 -0.02 -0.20 0.53 -0.11 -0.00 0.01 -0.00 25 1 -0.10 0.27 -0.07 0.05 -0.16 0.03 0.00 -0.00 -0.00 26 1 0.02 -0.08 0.02 0.13 -0.37 0.08 0.00 -0.01 0.00 27 1 0.10 -0.21 0.03 -0.16 0.44 -0.12 -0.00 0.01 -0.00 28 1 0.02 -0.28 -0.06 0.01 0.01 -0.00 -0.00 -0.00 -0.00 29 1 -0.18 -0.20 -0.07 0.01 0.02 -0.01 -0.01 -0.00 -0.00 30 1 0.03 -0.18 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 995.4723 999.6107 1004.5404 Red. masses -- 2.2341 1.3185 1.3667 Frc consts -- 1.3044 0.7762 0.8126 IR Inten -- 4.4059 0.5450 0.4116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.14 0.00 -0.01 -0.02 0.02 -0.03 -0.03 2 6 -0.01 -0.11 -0.13 0.01 0.01 0.02 -0.00 0.03 0.03 3 8 -0.02 0.07 0.04 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 4 7 0.04 -0.07 0.02 0.00 0.01 -0.00 -0.01 0.02 -0.00 5 6 0.01 -0.04 -0.10 0.00 0.00 0.02 -0.00 0.01 0.03 6 6 0.00 -0.02 0.03 0.00 0.00 -0.00 0.00 0.00 -0.02 7 6 -0.01 0.02 0.02 0.00 -0.00 -0.01 -0.01 -0.01 0.08 8 6 0.01 0.00 -0.04 -0.00 -0.00 0.01 0.02 0.01 -0.11 9 6 0.00 -0.01 0.04 -0.00 0.00 -0.01 -0.02 -0.00 0.07 10 6 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.05 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 12 1 -0.01 0.01 0.05 0.00 0.00 -0.00 0.03 0.01 -0.13 13 1 -0.05 -0.00 0.09 0.01 0.00 -0.03 -0.05 -0.03 0.29 14 1 0.04 -0.02 -0.21 -0.01 -0.00 0.06 0.08 0.05 -0.43 15 1 -0.03 -0.03 0.24 0.01 0.01 -0.08 -0.13 -0.05 0.61 16 1 0.00 0.03 -0.11 -0.01 -0.01 0.05 0.11 0.04 -0.48 17 6 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.01 18 6 0.03 0.04 0.04 -0.03 0.04 -0.02 -0.01 -0.00 -0.01 19 6 -0.01 -0.02 0.05 0.04 -0.09 0.02 0.01 -0.01 -0.01 20 6 -0.03 0.01 -0.02 -0.02 0.09 -0.02 0.01 0.01 -0.00 21 6 0.01 -0.01 0.00 0.02 -0.06 0.01 0.00 -0.00 0.00 22 6 0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 23 1 -0.03 -0.02 0.01 0.06 -0.16 0.04 0.01 -0.02 0.01 24 1 0.00 0.08 -0.05 -0.15 0.37 -0.07 -0.02 0.03 0.01 25 1 -0.01 -0.16 -0.06 0.21 -0.49 0.12 0.03 -0.02 0.02 26 1 -0.13 0.11 0.01 -0.19 0.52 -0.12 0.00 0.04 -0.02 27 1 0.07 -0.06 0.06 0.10 -0.32 0.08 -0.01 -0.03 -0.01 28 1 0.25 -0.26 -0.17 -0.02 0.02 0.02 -0.07 0.07 0.04 29 1 0.13 0.57 -0.15 -0.04 -0.08 0.02 -0.00 -0.12 0.04 30 1 0.07 -0.34 -0.18 -0.02 0.06 0.02 -0.03 0.06 0.04 40 41 42 A A A Frequencies -- 1016.9375 1021.3967 1039.0062 Red. masses -- 6.0370 5.9508 4.3914 Frc consts -- 3.6784 3.6577 2.7931 IR Inten -- 0.4895 0.1252 2.1108 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 -0.01 -0.00 0.05 -0.05 -0.06 0.01 2 6 0.01 0.01 0.02 0.02 0.01 -0.05 -0.00 -0.02 -0.02 3 8 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.00 0.04 0.01 4 7 0.07 0.00 0.01 -0.01 -0.00 0.01 -0.10 0.01 -0.02 5 6 -0.08 -0.04 -0.00 0.00 0.01 -0.04 0.20 0.06 0.04 6 6 -0.09 0.00 -0.02 -0.01 0.00 0.01 0.20 -0.02 0.04 7 6 -0.09 0.38 0.02 0.01 -0.03 -0.01 0.03 0.08 0.01 8 6 0.03 0.04 0.01 0.00 0.00 0.01 -0.18 -0.25 -0.06 9 6 0.35 -0.12 0.06 -0.03 0.01 -0.01 0.00 0.03 0.00 10 6 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.03 0.26 0.02 11 6 -0.25 -0.25 -0.07 0.02 0.02 0.00 -0.05 -0.14 -0.02 12 1 -0.18 -0.33 -0.09 0.01 0.02 0.03 0.04 -0.23 -0.00 13 1 -0.02 -0.05 0.00 0.01 -0.01 -0.02 0.25 0.34 0.08 14 1 0.36 -0.17 0.05 -0.03 0.01 0.01 0.01 0.14 0.01 15 1 0.05 0.04 0.02 0.01 0.01 -0.03 -0.07 -0.38 -0.05 16 1 -0.06 0.41 0.02 -0.00 -0.03 0.04 0.24 0.13 0.06 17 6 -0.01 0.01 0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.01 18 6 -0.03 -0.02 -0.02 -0.27 -0.15 -0.20 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.02 0.01 0.04 -0.00 0.00 0.01 20 6 0.03 0.01 -0.01 0.34 0.09 -0.16 0.01 -0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 0.00 -0.00 22 6 -0.00 0.00 0.03 -0.06 0.05 0.38 -0.00 0.00 0.01 23 1 0.00 0.01 0.03 -0.06 0.06 0.39 -0.01 -0.00 0.01 24 1 -0.01 0.00 0.00 -0.01 -0.04 0.01 0.01 -0.00 -0.01 25 1 0.04 0.00 0.00 0.33 0.14 -0.20 -0.00 0.00 -0.03 26 1 0.00 0.01 -0.01 -0.05 -0.08 0.04 -0.01 -0.02 0.01 27 1 -0.02 -0.02 -0.03 -0.29 -0.09 -0.24 -0.01 0.02 -0.00 28 1 -0.03 -0.05 0.01 0.06 -0.02 -0.05 0.03 0.07 -0.01 29 1 0.12 -0.05 0.06 0.05 0.15 -0.05 -0.32 -0.01 -0.11 30 1 0.12 0.09 0.06 -0.02 -0.14 -0.06 -0.25 -0.12 -0.09 43 44 45 A A A Frequencies -- 1048.0932 1056.4584 1059.7001 Red. masses -- 2.5299 2.4885 2.1238 Frc consts -- 1.6374 1.6364 1.4052 IR Inten -- 5.5662 3.1317 4.3539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.08 0.05 -0.12 0.13 -0.01 -0.07 0.03 2 6 0.04 -0.10 0.05 -0.13 0.16 -0.07 -0.04 0.02 -0.03 3 8 -0.03 0.04 0.01 0.05 -0.07 -0.01 0.01 0.01 0.00 4 7 0.01 -0.02 -0.02 -0.00 0.03 0.03 -0.06 0.01 -0.01 5 6 -0.01 -0.03 0.05 -0.02 0.04 -0.08 0.15 0.05 0.01 6 6 0.01 -0.01 -0.01 -0.05 0.02 0.01 0.12 -0.01 0.03 7 6 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.05 -0.06 -0.02 8 6 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.03 0.08 0.00 9 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.14 -0.02 0.03 10 6 -0.00 0.01 -0.00 0.02 0.00 0.00 -0.04 -0.08 -0.02 11 6 0.01 0.01 0.01 -0.00 -0.03 -0.01 -0.05 0.04 -0.01 12 1 0.01 0.01 -0.02 0.07 -0.11 0.04 -0.32 0.31 -0.03 13 1 -0.02 0.01 0.00 0.13 0.03 0.02 -0.34 -0.16 -0.09 14 1 -0.01 -0.03 -0.01 -0.03 0.05 0.01 0.16 0.03 0.04 15 1 0.01 -0.01 0.01 0.07 -0.08 -0.01 -0.32 0.37 -0.03 16 1 -0.01 -0.00 -0.04 0.13 0.04 0.08 -0.37 -0.15 -0.09 17 6 0.03 0.04 -0.02 -0.02 -0.06 0.03 -0.01 -0.02 0.00 18 6 0.00 -0.03 -0.09 0.01 0.02 -0.05 0.01 0.01 -0.01 19 6 0.04 0.05 0.18 0.03 0.02 0.07 0.00 0.01 0.02 20 6 -0.09 -0.03 0.04 -0.07 -0.02 0.03 -0.02 -0.01 0.00 21 6 -0.10 -0.07 -0.15 -0.01 -0.02 -0.07 0.00 -0.00 -0.01 22 6 0.07 0.02 0.06 0.02 0.03 0.02 0.00 0.01 0.01 23 1 0.34 0.20 0.07 0.24 0.00 0.06 0.04 -0.00 0.02 24 1 0.09 -0.05 -0.43 0.13 0.00 -0.27 0.05 0.00 -0.07 25 1 -0.10 -0.03 0.06 -0.09 -0.03 0.00 -0.03 -0.01 -0.02 26 1 0.36 0.19 0.21 0.22 0.13 0.08 0.04 0.02 0.02 27 1 0.17 0.04 -0.35 0.20 -0.09 -0.22 0.05 -0.01 -0.06 28 1 0.03 -0.17 0.05 -0.24 0.29 -0.04 -0.05 0.11 -0.02 29 1 -0.18 -0.09 0.01 0.43 0.12 0.04 -0.15 0.01 -0.07 30 1 -0.01 0.22 0.04 0.09 -0.34 -0.03 -0.16 -0.15 -0.07 46 47 48 A A A Frequencies -- 1103.8083 1107.5485 1179.0797 Red. masses -- 1.5955 1.6238 1.2486 Frc consts -- 1.1453 1.1735 1.0228 IR Inten -- 3.5117 3.7522 2.5339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.03 0.01 0.02 0.00 0.02 -0.01 0.00 2 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.06 0.03 -0.07 3 8 -0.00 0.01 0.01 -0.01 0.01 0.00 0.03 -0.01 0.01 4 7 -0.00 -0.00 0.01 0.02 -0.03 0.00 -0.00 0.01 -0.01 5 6 0.01 0.01 -0.03 -0.02 -0.02 -0.00 -0.01 0.00 0.06 6 6 0.02 -0.02 0.01 -0.02 0.06 0.00 -0.01 0.01 -0.01 7 6 -0.02 0.01 -0.00 0.09 -0.06 0.01 -0.01 0.00 0.00 8 6 0.01 0.01 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 9 6 0.00 -0.02 -0.00 0.02 0.09 0.01 -0.00 -0.00 -0.00 10 6 -0.01 0.02 -0.00 0.05 -0.09 0.00 0.00 -0.00 0.00 11 6 0.02 0.00 0.00 -0.11 -0.01 -0.02 0.00 -0.00 0.00 12 1 0.06 -0.03 0.01 -0.37 0.23 -0.06 0.01 -0.01 0.01 13 1 -0.07 0.01 -0.01 0.27 -0.04 0.05 0.03 0.01 0.00 14 1 -0.02 -0.11 -0.01 0.13 0.55 0.07 -0.01 -0.04 -0.01 15 1 0.03 -0.02 0.00 -0.20 0.12 -0.03 0.01 -0.00 0.00 16 1 -0.11 -0.01 -0.02 0.49 0.04 0.10 -0.00 0.00 -0.01 17 6 0.03 0.02 0.04 0.01 0.01 0.00 -0.00 -0.03 -0.02 18 6 -0.10 -0.04 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.02 19 6 0.03 -0.00 -0.07 0.01 -0.00 -0.01 0.03 0.01 -0.00 20 6 0.03 0.03 0.07 0.01 0.01 0.01 -0.01 -0.01 -0.03 21 6 -0.08 -0.04 -0.03 -0.02 -0.01 -0.01 -0.02 -0.00 0.02 22 6 0.08 0.01 -0.08 0.02 0.00 -0.02 0.02 0.01 0.01 23 1 0.43 0.14 -0.06 0.09 0.03 -0.01 0.16 0.04 0.02 24 1 -0.22 -0.05 0.16 -0.05 -0.01 0.03 -0.11 -0.01 0.15 25 1 0.18 0.17 0.48 0.04 0.03 0.10 -0.07 -0.07 -0.19 26 1 0.23 0.07 -0.05 0.05 0.01 -0.01 0.22 0.08 0.02 27 1 -0.35 -0.04 0.32 -0.08 -0.01 0.07 -0.11 -0.02 0.15 28 1 -0.09 -0.01 -0.02 0.00 -0.07 -0.01 0.16 -0.09 -0.11 29 1 0.15 0.06 0.02 0.01 0.02 0.00 -0.55 -0.02 -0.15 30 1 -0.11 -0.06 -0.05 0.02 0.02 0.00 0.62 -0.05 0.14 49 50 51 A A A Frequencies -- 1184.7083 1185.0720 1203.3910 Red. masses -- 1.1427 1.1336 1.1400 Frc consts -- 0.9449 0.9380 0.9727 IR Inten -- 0.3418 0.0207 0.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.00 -0.01 3 8 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 4 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.03 -0.01 0.00 0.01 -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 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.00 0.04 -0.04 0.00 -0.00 0.00 0.00 9 6 -0.01 -0.02 -0.00 0.02 0.07 0.01 -0.00 0.00 -0.00 10 6 0.01 0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 12 1 -0.02 0.02 0.00 0.11 -0.11 0.01 0.01 -0.01 0.00 13 1 0.12 0.03 0.03 -0.44 -0.12 -0.10 -0.01 -0.00 -0.00 14 1 -0.04 -0.16 -0.02 0.15 0.61 0.08 -0.00 -0.00 -0.00 15 1 -0.08 0.08 -0.01 0.35 -0.34 0.04 -0.01 0.01 -0.00 16 1 0.04 0.01 0.00 -0.19 -0.05 -0.04 0.01 0.00 0.00 17 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 -0.04 19 6 -0.04 -0.02 -0.01 -0.01 -0.00 -0.00 -0.05 -0.02 -0.01 20 6 0.02 0.02 0.06 0.01 0.00 0.01 -0.01 -0.00 0.00 21 6 0.03 0.00 -0.04 0.01 0.00 -0.01 -0.02 -0.00 0.05 22 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.05 0.02 0.01 23 1 -0.12 -0.05 -0.01 -0.03 -0.01 -0.00 0.49 0.19 0.05 24 1 0.27 0.02 -0.37 0.06 0.01 -0.08 -0.27 -0.02 0.37 25 1 0.21 0.20 0.56 0.05 0.05 0.13 0.00 0.00 0.02 26 1 -0.38 -0.15 -0.03 -0.09 -0.04 -0.01 -0.44 -0.18 -0.05 27 1 0.06 -0.00 -0.08 0.01 -0.00 -0.01 0.31 0.01 -0.41 28 1 0.07 -0.05 -0.05 0.03 -0.02 -0.02 0.05 0.01 -0.01 29 1 -0.23 -0.00 -0.06 -0.06 -0.00 -0.02 -0.03 -0.00 -0.01 30 1 0.25 -0.02 0.05 0.10 -0.00 0.02 0.03 -0.00 0.00 52 53 54 A A A Frequencies -- 1206.8678 1225.4341 1265.3601 Red. masses -- 1.1479 2.3805 1.5970 Frc consts -- 0.9851 2.1062 1.5066 IR Inten -- 1.0678 0.9607 3.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.14 -0.00 -0.06 2 6 0.00 0.00 0.00 -0.11 -0.00 0.03 0.01 0.02 0.03 3 8 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 4 7 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 5 6 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.08 0.00 -0.00 6 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.12 -0.04 0.02 7 6 -0.05 -0.01 -0.01 0.00 -0.00 0.00 0.03 0.00 0.01 8 6 0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 9 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 10 6 0.05 0.01 0.01 -0.00 0.00 0.00 -0.02 0.03 -0.00 11 6 -0.05 0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 12 1 -0.36 0.34 -0.04 -0.02 0.02 -0.00 -0.11 0.12 -0.02 13 1 0.48 0.13 0.11 0.01 0.01 0.00 -0.09 0.01 -0.02 14 1 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 15 1 0.33 -0.33 0.04 -0.01 0.00 -0.00 -0.14 0.08 -0.02 16 1 -0.48 -0.13 -0.11 -0.03 -0.01 -0.01 -0.08 -0.03 -0.02 17 6 -0.01 -0.00 0.00 0.27 0.09 -0.07 -0.00 -0.02 -0.02 18 6 0.00 -0.00 -0.00 0.05 0.01 -0.06 -0.00 0.00 0.01 19 6 -0.00 -0.00 -0.00 -0.06 -0.01 0.08 0.01 0.00 0.00 20 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.08 -0.03 -0.03 -0.01 -0.00 0.01 22 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.01 0.00 0.01 23 1 0.01 0.01 0.00 -0.35 -0.15 -0.07 0.02 0.01 0.01 24 1 -0.00 0.00 0.01 -0.28 -0.06 0.23 0.02 -0.00 -0.02 25 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.06 0.01 0.00 0.01 26 1 -0.00 -0.00 -0.00 -0.29 -0.10 0.07 -0.02 -0.01 0.00 27 1 0.01 -0.00 -0.01 -0.05 0.00 0.08 -0.02 -0.01 0.04 28 1 0.00 0.00 0.00 -0.63 -0.12 0.08 0.28 0.08 0.01 29 1 0.03 -0.00 0.01 0.03 0.00 0.01 0.62 -0.01 0.16 30 1 -0.01 0.00 0.00 0.22 -0.03 0.07 0.58 0.08 0.19 55 56 57 A A A Frequencies -- 1308.8091 1319.0082 1333.0757 Red. masses -- 2.0690 3.6862 1.7480 Frc consts -- 2.0881 3.7785 1.8302 IR Inten -- 4.9889 1.3594 0.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.03 -0.01 -0.03 -0.03 0.02 0.03 2 6 -0.07 -0.08 0.05 -0.05 0.03 0.04 0.06 -0.09 -0.03 3 8 -0.02 -0.01 -0.04 -0.00 0.00 0.00 -0.04 0.00 -0.03 4 7 0.02 0.00 0.01 0.03 -0.06 -0.00 0.03 -0.02 0.00 5 6 0.03 -0.01 0.00 0.04 0.03 0.01 -0.00 -0.01 0.01 6 6 -0.04 -0.04 -0.01 0.02 0.30 0.03 0.01 0.08 0.01 7 6 0.01 0.01 0.00 -0.14 -0.06 -0.03 -0.04 -0.01 -0.01 8 6 -0.01 0.02 0.00 0.12 -0.11 0.01 0.04 -0.03 0.00 9 6 -0.01 -0.02 -0.00 0.03 0.12 0.02 0.01 0.04 0.01 10 6 0.03 0.00 0.01 -0.14 -0.08 -0.03 -0.04 -0.02 -0.01 11 6 -0.02 0.03 -0.00 0.06 -0.11 0.00 0.02 -0.03 0.00 12 1 -0.01 0.02 -0.00 0.25 -0.30 0.02 0.03 -0.05 0.01 13 1 -0.03 -0.01 -0.01 0.42 0.06 0.09 0.11 0.02 0.02 14 1 0.01 0.03 0.00 -0.04 -0.17 -0.02 -0.01 -0.04 -0.01 15 1 0.07 -0.06 0.01 -0.22 0.22 -0.03 -0.06 0.06 -0.01 16 1 0.06 0.02 0.01 -0.22 -0.09 -0.05 -0.03 -0.01 -0.01 17 6 -0.00 -0.03 -0.18 -0.01 -0.03 -0.10 0.01 0.04 0.09 18 6 -0.02 0.01 0.06 -0.02 0.00 0.04 0.03 0.00 -0.05 19 6 0.07 0.04 0.04 0.05 0.02 0.02 -0.06 -0.03 -0.01 20 6 -0.02 -0.02 -0.07 -0.02 -0.02 -0.04 0.02 0.02 0.06 21 6 -0.06 -0.01 0.07 -0.04 -0.00 0.05 0.04 0.00 -0.06 22 6 0.08 0.04 0.03 0.05 0.02 0.01 -0.06 -0.03 -0.01 23 1 0.10 0.06 0.03 0.04 0.01 0.02 0.00 0.02 -0.01 24 1 0.11 0.01 -0.15 0.07 0.01 -0.09 -0.06 -0.01 0.08 25 1 0.03 0.03 0.08 0.02 0.02 0.05 -0.02 -0.02 -0.06 26 1 -0.28 -0.11 0.01 -0.16 -0.06 0.00 0.14 0.06 0.00 27 1 -0.14 -0.00 0.22 -0.05 -0.01 0.09 -0.00 0.01 -0.01 28 1 0.13 0.79 0.13 0.17 -0.30 -0.02 -0.12 0.86 0.09 29 1 -0.06 -0.01 0.01 0.18 -0.05 0.05 -0.12 0.08 -0.04 30 1 -0.06 -0.01 -0.02 -0.10 0.05 -0.01 0.28 -0.05 0.06 58 59 60 A A A Frequencies -- 1352.4547 1355.6194 1375.9677 Red. masses -- 2.1264 1.7242 2.1493 Frc consts -- 2.2916 1.8668 2.3975 IR Inten -- 8.7988 15.0165 39.8340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.06 0.01 -0.00 -0.10 -0.03 -0.03 2 6 -0.05 0.01 0.03 -0.06 0.01 0.03 -0.02 0.01 0.01 3 8 -0.02 0.01 -0.01 0.02 -0.01 -0.00 -0.03 0.02 -0.00 4 7 0.00 -0.05 -0.01 0.00 0.03 0.01 -0.02 -0.05 -0.01 5 6 0.13 0.04 0.03 -0.06 -0.02 -0.02 0.21 0.05 0.05 6 6 -0.08 0.03 -0.01 0.03 -0.03 0.00 -0.12 -0.02 -0.03 7 6 0.07 -0.01 0.01 -0.06 0.00 -0.01 -0.11 -0.02 -0.02 8 6 -0.02 0.04 -0.00 0.02 -0.02 0.00 0.02 0.04 0.01 9 6 -0.03 -0.09 -0.01 0.02 0.06 0.01 0.02 0.06 0.01 10 6 0.06 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.03 0.00 11 6 -0.10 0.07 -0.01 0.07 -0.05 0.01 0.02 -0.01 0.00 12 1 0.37 -0.39 0.04 -0.27 0.29 -0.03 -0.17 0.18 -0.02 13 1 0.20 0.01 0.04 -0.15 -0.02 -0.03 -0.12 -0.07 -0.03 14 1 0.05 0.21 0.03 -0.04 -0.17 -0.02 -0.06 -0.28 -0.04 15 1 -0.01 0.03 0.00 0.06 -0.06 0.01 0.36 -0.28 0.05 16 1 -0.27 -0.10 -0.06 0.25 0.09 0.06 0.53 0.16 0.12 17 6 0.02 -0.00 -0.01 0.01 -0.01 -0.04 0.02 0.01 0.02 18 6 0.07 0.01 -0.07 0.08 0.01 -0.07 -0.01 -0.00 0.01 19 6 -0.05 -0.02 0.01 -0.04 -0.01 0.02 -0.01 -0.01 -0.00 20 6 0.03 0.03 0.08 0.03 0.03 0.08 -0.00 -0.00 -0.01 21 6 0.03 0.00 -0.04 0.02 0.00 -0.03 0.00 -0.00 -0.01 22 6 -0.08 -0.03 0.01 -0.09 -0.03 0.01 0.01 0.01 -0.00 23 1 0.30 0.12 0.05 0.40 0.16 0.06 -0.13 -0.05 -0.01 24 1 0.05 0.00 -0.06 0.10 0.01 -0.12 -0.07 -0.01 0.08 25 1 -0.07 -0.07 -0.18 -0.09 -0.08 -0.23 0.03 0.02 0.07 26 1 -0.12 -0.05 0.01 -0.20 -0.08 0.01 0.09 0.04 0.01 27 1 -0.21 -0.00 0.31 -0.27 -0.01 0.40 0.07 0.00 -0.09 28 1 0.27 -0.06 -0.01 0.19 -0.09 -0.01 0.20 -0.01 -0.01 29 1 0.17 -0.04 0.05 -0.04 -0.03 -0.00 0.26 -0.03 0.06 30 1 0.03 0.02 0.02 -0.19 0.02 -0.05 0.18 0.00 0.06 61 62 63 A A A Frequencies -- 1396.0507 1479.8969 1486.4108 Red. masses -- 1.4885 1.9821 1.4750 Frc consts -- 1.7093 2.5576 1.9201 IR Inten -- 25.6975 4.0216 10.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.01 -0.02 0.04 -0.00 0.00 -0.07 0.00 2 6 -0.15 -0.01 0.03 0.00 0.01 -0.00 0.01 0.01 0.01 3 8 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.01 0.02 0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.01 -0.01 0.06 -0.03 0.00 0.01 0.01 0.01 6 6 0.01 0.00 0.00 -0.04 -0.12 -0.02 -0.02 -0.04 -0.01 7 6 0.01 0.00 0.00 -0.07 0.06 -0.01 -0.02 0.02 -0.00 8 6 0.00 -0.01 -0.00 0.12 -0.03 0.02 0.04 -0.01 0.01 9 6 -0.00 -0.01 -0.00 -0.01 -0.09 -0.01 -0.01 -0.03 -0.00 10 6 -0.01 0.00 -0.00 -0.14 0.02 -0.03 -0.04 0.01 -0.01 11 6 0.00 -0.00 0.00 0.08 0.04 0.02 0.03 0.01 0.01 12 1 0.01 -0.01 -0.00 -0.00 0.14 0.01 -0.01 0.06 0.00 13 1 0.01 0.01 0.00 0.42 0.18 0.10 0.12 0.06 0.03 14 1 0.01 0.04 0.00 0.14 0.52 0.07 0.04 0.18 0.02 15 1 -0.05 0.04 -0.01 -0.17 0.28 -0.01 -0.07 0.10 -0.00 16 1 -0.06 -0.02 -0.01 0.15 0.14 0.04 0.04 0.04 0.01 17 6 0.06 0.01 0.04 0.01 0.01 0.02 -0.03 -0.03 -0.07 18 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.05 0.02 0.01 19 6 -0.06 -0.02 0.01 0.02 0.00 -0.01 -0.06 -0.01 0.03 20 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.02 -0.06 21 6 0.02 -0.00 -0.06 -0.02 -0.00 0.01 0.07 0.02 -0.03 22 6 0.02 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.00 0.05 23 1 -0.25 -0.10 -0.01 -0.02 -0.01 -0.02 0.08 0.05 0.06 24 1 -0.20 -0.03 0.25 0.03 -0.00 -0.06 -0.10 0.01 0.21 25 1 0.07 0.06 0.18 -0.03 -0.03 -0.08 0.11 0.11 0.30 26 1 0.22 0.09 0.03 -0.05 -0.02 -0.02 0.18 0.08 0.06 27 1 0.11 0.00 -0.13 0.00 -0.00 -0.03 -0.02 0.02 0.11 28 1 0.74 0.12 -0.05 0.02 -0.02 -0.01 -0.12 -0.04 0.02 29 1 -0.02 -0.10 0.05 0.01 -0.25 0.20 0.06 0.44 -0.35 30 1 -0.23 0.00 -0.10 0.09 -0.25 -0.18 -0.09 0.44 0.34 64 65 66 A A A Frequencies -- 1493.4224 1532.6987 1534.7571 Red. masses -- 1.5473 2.2048 2.2752 Frc consts -- 2.0332 3.0517 3.1575 IR Inten -- 6.5889 11.4294 3.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.04 -0.01 -0.01 0.03 0.00 -0.02 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 7 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 5 6 0.00 0.01 0.00 0.01 -0.00 0.00 -0.06 -0.02 -0.02 6 6 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.15 -0.02 0.03 7 6 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.08 -0.08 -0.02 8 6 0.02 -0.00 0.00 0.01 -0.01 0.00 -0.10 0.14 -0.01 9 6 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.10 -0.03 0.02 10 6 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.12 -0.07 -0.03 11 6 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.05 0.10 -0.00 12 1 -0.01 0.03 -0.00 -0.04 0.03 -0.00 0.36 -0.29 0.05 13 1 0.03 0.02 0.01 -0.04 -0.01 -0.01 0.43 0.07 0.09 14 1 0.01 0.07 0.01 -0.01 0.00 -0.00 0.12 -0.04 0.02 15 1 -0.03 0.04 -0.00 -0.04 0.03 -0.00 0.38 -0.33 0.05 16 1 0.01 0.01 0.00 -0.04 -0.01 -0.01 0.42 0.04 0.09 17 6 0.04 0.03 0.09 -0.12 -0.03 0.06 -0.01 -0.00 0.01 18 6 -0.06 -0.02 -0.01 0.02 -0.02 -0.12 0.00 -0.00 -0.01 19 6 0.07 0.02 -0.04 0.14 0.06 0.05 0.01 0.01 0.00 20 6 0.03 0.03 0.08 -0.09 -0.03 0.04 -0.01 -0.00 0.00 21 6 -0.08 -0.02 0.03 0.06 -0.00 -0.14 0.01 -0.00 -0.01 22 6 0.04 0.01 -0.05 0.09 0.05 0.06 0.01 0.00 0.01 23 1 -0.13 -0.07 -0.08 -0.41 -0.15 0.02 -0.04 -0.02 0.00 24 1 0.09 -0.01 -0.22 -0.31 -0.05 0.36 -0.03 -0.00 0.04 25 1 -0.13 -0.13 -0.35 -0.11 -0.03 0.05 -0.01 -0.00 0.00 26 1 -0.21 -0.10 -0.08 -0.47 -0.18 0.00 -0.05 -0.02 -0.00 27 1 0.04 -0.03 -0.14 -0.32 -0.04 0.31 -0.03 -0.00 0.03 28 1 0.23 0.06 -0.03 0.02 -0.00 -0.01 0.00 0.00 -0.00 29 1 0.04 0.41 -0.33 -0.01 -0.01 0.00 -0.02 0.05 -0.04 30 1 -0.12 0.42 0.31 0.01 -0.02 -0.01 -0.02 0.04 0.03 67 68 69 A A A Frequencies -- 1608.6291 1624.6272 1636.6020 Red. masses -- 5.1794 5.3154 6.1588 Frc consts -- 7.8966 8.2659 9.7193 IR Inten -- 4.1697 0.5033 22.9207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 2 6 -0.01 0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 3 8 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 4 7 -0.06 0.15 0.01 -0.00 0.01 0.00 0.06 -0.19 -0.02 5 6 0.10 -0.19 -0.01 0.00 -0.01 -0.00 -0.13 0.29 0.02 6 6 -0.08 -0.19 -0.03 -0.00 0.00 0.00 0.16 -0.20 0.01 7 6 0.15 0.11 0.04 -0.00 -0.00 -0.00 -0.20 0.07 -0.03 8 6 -0.02 -0.17 -0.02 -0.00 0.00 0.00 0.20 -0.17 0.02 9 6 0.09 0.32 0.05 -0.00 -0.00 -0.00 -0.07 0.13 -0.00 10 6 -0.10 -0.18 -0.04 0.00 0.00 0.00 0.15 -0.06 0.03 11 6 -0.06 0.18 0.00 0.00 -0.00 -0.00 -0.20 0.20 -0.02 12 1 0.29 -0.16 0.04 -0.01 0.00 -0.00 0.31 -0.29 0.04 13 1 0.22 -0.11 0.03 -0.00 0.00 -0.00 -0.11 -0.14 -0.04 14 1 -0.11 -0.52 -0.07 0.00 0.01 0.00 -0.13 -0.09 -0.04 15 1 -0.17 -0.05 -0.04 0.00 -0.00 0.00 -0.23 0.26 -0.02 16 1 -0.31 -0.01 -0.06 0.00 -0.00 0.00 0.26 0.20 0.07 17 6 -0.00 -0.00 -0.00 -0.10 -0.09 -0.26 0.03 0.01 -0.02 18 6 0.00 0.00 -0.00 -0.03 0.03 0.21 -0.04 -0.01 0.04 19 6 -0.01 -0.00 -0.00 -0.11 -0.08 -0.15 0.05 0.02 -0.01 20 6 0.00 0.00 0.00 0.11 0.11 0.32 -0.02 -0.01 0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.05 -0.22 0.04 0.01 -0.04 22 6 0.01 0.00 -0.00 0.15 0.08 0.13 -0.05 -0.02 0.01 23 1 -0.01 -0.00 -0.00 -0.28 -0.09 0.10 0.06 0.03 0.02 24 1 0.00 -0.00 -0.01 -0.24 -0.08 0.08 -0.03 0.00 0.06 25 1 0.00 -0.00 -0.00 -0.17 -0.16 -0.43 -0.03 -0.01 0.01 26 1 0.01 0.00 0.00 0.18 0.04 -0.14 -0.06 -0.03 -0.02 27 1 0.00 0.00 0.00 0.25 0.05 -0.15 0.04 -0.01 -0.07 28 1 0.01 -0.03 -0.01 -0.22 -0.06 0.04 -0.01 0.02 0.01 29 1 0.09 0.09 -0.04 0.01 -0.01 0.01 -0.13 -0.08 0.01 30 1 0.04 0.09 0.07 0.01 -0.01 -0.00 -0.09 -0.07 -0.07 70 71 72 A A A Frequencies -- 1644.0762 1649.0863 3023.4797 Red. masses -- 5.3707 7.2327 1.0860 Frc consts -- 8.5532 11.5888 5.8489 IR Inten -- 4.7267 6.6117 24.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.01 0.02 2 6 0.03 0.00 -0.01 0.02 0.01 -0.00 -0.01 0.01 -0.08 3 8 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 4 7 -0.01 0.02 0.00 0.09 -0.29 -0.03 0.00 0.00 0.00 5 6 -0.00 -0.02 -0.00 -0.11 0.40 0.04 -0.00 -0.00 -0.00 6 6 0.06 -0.01 0.01 -0.13 -0.12 -0.04 0.00 -0.00 -0.00 7 6 -0.08 -0.00 -0.02 0.25 0.06 0.05 -0.00 0.00 -0.00 8 6 0.07 -0.03 0.01 -0.17 0.03 -0.03 -0.00 -0.00 -0.00 9 6 -0.04 0.00 -0.01 0.13 0.07 0.03 -0.00 0.00 0.00 10 6 0.07 0.00 0.02 -0.25 -0.06 -0.05 -0.00 0.00 -0.00 11 6 -0.07 0.04 -0.01 0.18 -0.03 0.03 -0.00 0.00 -0.00 12 1 0.06 -0.09 0.00 -0.07 0.23 0.01 -0.00 -0.00 0.00 13 1 -0.08 -0.04 -0.02 0.31 0.10 0.07 0.00 -0.00 -0.00 14 1 -0.04 0.02 -0.01 0.08 -0.16 0.00 -0.00 0.00 0.00 15 1 -0.04 0.08 -0.00 0.05 -0.20 -0.01 0.00 0.00 0.00 16 1 0.10 0.05 0.03 -0.28 -0.08 -0.07 0.00 0.00 -0.00 17 6 -0.19 -0.05 0.08 -0.05 -0.02 0.02 -0.00 0.00 -0.00 18 6 0.22 0.04 -0.18 0.06 0.01 -0.04 -0.00 0.00 0.00 19 6 -0.25 -0.08 0.05 -0.06 -0.02 0.01 -0.00 -0.00 -0.00 20 6 0.11 0.03 -0.05 0.03 0.01 -0.01 0.00 0.00 0.00 21 6 -0.20 -0.04 0.16 -0.05 -0.01 0.04 0.00 -0.00 -0.00 22 6 0.27 0.10 -0.04 0.07 0.03 -0.01 -0.00 0.00 0.00 23 1 -0.36 -0.15 -0.10 -0.10 -0.04 -0.02 0.01 -0.00 -0.02 24 1 0.12 -0.01 -0.29 0.02 -0.00 -0.07 0.00 0.00 0.00 25 1 0.12 0.04 -0.06 0.03 0.01 -0.02 0.00 0.00 0.00 26 1 0.28 0.13 0.10 0.07 0.03 0.02 0.00 0.00 0.00 27 1 -0.19 0.02 0.37 -0.04 0.00 0.09 0.00 0.00 0.00 28 1 -0.00 -0.02 -0.01 -0.01 0.01 0.00 0.11 -0.10 0.95 29 1 -0.00 0.01 -0.01 -0.17 -0.13 0.03 0.01 -0.04 -0.04 30 1 -0.00 0.01 0.01 -0.09 -0.12 -0.10 0.05 0.14 -0.19 73 74 75 A A A Frequencies -- 3036.5752 3090.6072 3153.3882 Red. masses -- 1.0660 1.0974 1.0871 Frc consts -- 5.7916 6.1761 6.3692 IR Inten -- 13.3583 9.1861 6.5953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.02 -0.03 -0.08 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 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 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.02 22 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.07 23 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.12 0.12 0.85 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 -0.17 -0.24 25 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.05 -0.08 26 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.13 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 28 1 0.02 -0.02 0.20 0.02 -0.02 0.14 -0.00 -0.00 0.02 29 1 0.08 -0.20 -0.30 -0.20 0.54 0.73 -0.00 0.00 0.00 30 1 -0.19 -0.52 0.71 -0.07 -0.21 0.25 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3162.2323 3163.1451 3170.4694 Red. masses -- 1.0855 1.0868 1.0883 Frc consts -- 6.3952 6.4067 6.4456 IR Inten -- 1.5114 0.2871 5.6988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 8 6 0.03 0.03 0.01 -0.00 -0.00 -0.00 -0.04 -0.04 -0.01 9 6 -0.05 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 10 6 0.01 -0.05 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.00 11 6 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 12 1 -0.20 -0.21 -0.06 0.00 0.00 0.00 -0.31 -0.33 -0.09 13 1 -0.15 0.54 0.02 0.00 -0.01 -0.00 -0.14 0.51 0.02 14 1 0.56 -0.15 0.10 -0.01 0.00 -0.00 -0.16 0.04 -0.03 15 1 -0.33 -0.34 -0.09 0.01 0.01 0.00 0.45 0.47 0.13 16 1 -0.03 0.11 0.00 0.00 -0.00 -0.00 0.05 -0.17 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.00 -0.00 23 1 0.00 -0.00 -0.01 0.05 -0.05 -0.33 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.14 -0.07 -0.11 0.00 0.00 0.00 25 1 0.01 0.00 -0.00 0.50 0.14 -0.24 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.01 -0.10 0.10 0.64 -0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.21 -0.12 -0.17 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 29 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3172.6691 3180.0687 3181.9842 Red. masses -- 1.0904 1.0917 1.0932 Frc consts -- 6.4668 6.5047 6.5217 IR Inten -- 14.1617 22.1932 19.9092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.05 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.44 0.47 0.13 -0.01 -0.01 -0.00 13 1 0.00 -0.00 -0.00 -0.05 0.15 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.53 -0.15 0.09 -0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.29 0.31 0.08 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 0.05 -0.18 -0.01 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.04 -0.02 -0.03 19 6 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 21 6 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 22 6 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.02 23 1 -0.04 0.04 0.28 -0.00 0.00 0.00 -0.03 0.02 0.17 24 1 0.43 0.23 0.33 0.00 0.00 0.00 0.39 0.21 0.30 25 1 -0.35 -0.10 0.16 0.00 0.00 -0.00 0.38 0.10 -0.18 26 1 -0.07 0.08 0.47 -0.00 0.00 0.00 -0.03 0.03 0.17 27 1 -0.30 -0.17 -0.23 0.00 0.00 0.00 0.49 0.28 0.38 28 1 -0.00 -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 0.01 0.01 -0.00 0.00 0.00 30 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3188.5294 3188.7798 3198.8166 Red. masses -- 1.0958 1.0970 1.0937 Frc consts -- 6.5639 6.5722 6.5939 IR Inten -- 13.3323 9.8025 3.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.02 -0.08 -0.00 8 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 9 6 0.05 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 10 6 0.01 -0.05 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 11 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.34 0.36 0.10 -0.04 -0.04 -0.01 -0.03 -0.03 -0.01 13 1 -0.16 0.57 0.02 0.02 -0.07 -0.00 0.02 -0.08 -0.00 14 1 -0.50 0.13 -0.09 0.06 -0.02 0.01 0.13 -0.04 0.02 15 1 -0.13 -0.14 -0.04 0.02 0.02 0.00 0.22 0.22 0.06 16 1 -0.06 0.22 0.01 0.01 -0.03 -0.00 -0.25 0.89 0.03 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.01 0.01 -0.01 -0.05 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.01 0.02 -0.01 -0.11 0.00 -0.00 -0.00 24 1 -0.03 -0.02 -0.02 -0.27 -0.14 -0.21 -0.00 -0.00 -0.00 25 1 -0.05 -0.01 0.02 -0.46 -0.13 0.22 -0.00 -0.00 0.00 26 1 -0.01 0.01 0.06 -0.08 0.08 0.52 -0.00 0.00 0.00 27 1 0.04 0.03 0.03 0.38 0.22 0.29 0.00 0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 223.09971 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1183.334883 9130.269493 9437.353135 X 0.999999 0.001269 0.000795 Y -0.001312 0.998433 0.055952 Z -0.000723 -0.055953 0.998433 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07319 0.00949 0.00918 Rotational constants (GHZ): 1.52513 0.19767 0.19123 Zero-point vibrational energy 634470.6 (Joules/Mol) 151.64212 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.04 35.33 58.53 137.54 163.28 (Kelvin) 215.45 303.93 351.55 435.00 461.22 579.40 594.11 596.09 632.17 664.73 784.72 799.93 891.96 912.58 914.19 971.93 1015.45 1023.80 1051.42 1111.70 1117.66 1198.34 1228.21 1231.29 1246.59 1329.26 1341.23 1353.05 1357.98 1411.51 1414.54 1432.26 1438.22 1445.31 1463.15 1469.56 1494.90 1507.97 1520.01 1524.67 1588.13 1593.52 1696.43 1704.53 1705.05 1731.41 1736.41 1763.13 1820.57 1883.08 1897.76 1918.00 1945.88 1950.43 1979.71 2008.61 2129.24 2138.61 2148.70 2205.21 2208.17 2314.46 2337.48 2354.71 2365.46 2372.67 4350.11 4368.95 4446.69 4537.02 4549.75 4551.06 4561.60 4564.76 4575.41 4578.17 4587.58 4587.94 4602.38 Zero-point correction= 0.241657 (Hartree/Particle) Thermal correction to Energy= 0.255025 Thermal correction to Enthalpy= 0.255969 Thermal correction to Gibbs Free Energy= 0.198826 Sum of electronic and zero-point Energies= -709.309217 Sum of electronic and thermal Energies= -709.295849 Sum of electronic and thermal Enthalpies= -709.294904 Sum of electronic and thermal Free Energies= -709.352048 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.031 52.991 120.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.110 Rotational 0.889 2.981 32.989 Vibrational 158.253 47.029 45.170 Vibration 1 0.593 1.986 6.685 Vibration 2 0.593 1.985 6.227 Vibration 3 0.594 1.981 5.226 Vibration 4 0.603 1.952 3.542 Vibration 5 0.607 1.938 3.208 Vibration 6 0.618 1.903 2.675 Vibration 7 0.643 1.824 2.033 Vibration 8 0.660 1.772 1.771 Vibration 9 0.694 1.669 1.404 Vibration 10 0.706 1.634 1.307 Vibration 11 0.768 1.464 0.953 Vibration 12 0.777 1.442 0.916 Vibration 13 0.778 1.439 0.912 Vibration 14 0.799 1.384 0.829 Vibration 15 0.820 1.334 0.760 Vibration 16 0.901 1.150 0.554 Vibration 17 0.911 1.127 0.532 Vibration 18 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.352057D-91 -91.453387 -210.579206 Total V=0 0.502421D+20 19.701068 45.363385 Vib (Bot) 0.743608-106 -106.128656 -244.370261 Vib (Bot) 1 0.106281D+02 1.026455 2.363499 Vib (Bot) 2 0.843469D+01 0.926069 2.132353 Vib (Bot) 3 0.508542D+01 0.706327 1.626378 Vib (Bot) 4 0.214863D+01 0.332162 0.764832 Vib (Bot) 5 0.180344D+01 0.256101 0.589694 Vib (Bot) 6 0.135418D+01 0.131677 0.303199 Vib (Bot) 7 0.939751D+00 -0.026987 -0.062141 Vib (Bot) 8 0.800892D+00 -0.096426 -0.222029 Vib (Bot) 9 0.628178D+00 -0.201917 -0.464931 Vib (Bot) 10 0.586207D+00 -0.231949 -0.534082 Vib (Bot) 11 0.441721D+00 -0.354851 -0.817076 Vib (Bot) 12 0.427517D+00 -0.369047 -0.849762 Vib (Bot) 13 0.425652D+00 -0.370946 -0.854134 Vib (Bot) 14 0.393637D+00 -0.404904 -0.932327 Vib (Bot) 15 0.367538D+00 -0.434698 -1.000929 Vib (Bot) 16 0.289000D+00 -0.539102 -1.241327 Vib (Bot) 17 0.280641D+00 -0.551849 -1.270679 Vib (Bot) 18 0.235908D+00 -0.627258 -1.444315 Vib (V=0) 0.106120D+06 5.025799 11.572330 Vib (V=0) 1 0.111398D+02 1.046879 2.410527 Vib (V=0) 2 0.894950D+01 0.951799 2.191597 Vib (V=0) 3 0.560994D+01 0.748958 1.724540 Vib (V=0) 4 0.270604D+01 0.432335 0.995487 Vib (V=0) 5 0.237146D+01 0.375017 0.863508 Vib (V=0) 6 0.194354D+01 0.288594 0.664512 Vib (V=0) 7 0.156449D+01 0.194372 0.447558 Vib (V=0) 8 0.144415D+01 0.159614 0.367524 Vib (V=0) 9 0.130287D+01 0.114903 0.264573 Vib (V=0) 10 0.127048D+01 0.103968 0.239394 Vib (V=0) 11 0.116717D+01 0.067135 0.154583 Vib (V=0) 12 0.115785D+01 0.063653 0.146567 Vib (V=0) 13 0.115664D+01 0.063199 0.145521 Vib (V=0) 14 0.113636D+01 0.055515 0.127827 Vib (V=0) 15 0.112055D+01 0.049432 0.113821 Vib (V=0) 16 0.107751D+01 0.032423 0.074656 Vib (V=0) 17 0.107338D+01 0.030752 0.070808 Vib (V=0) 18 0.105286D+01 0.022370 0.051509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130979D+09 8.117202 18.690549 Rotational 0.361465D+07 6.558066 15.100506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004557 -0.000015999 -0.000008046 2 6 -0.000033298 0.000015424 -0.000002842 3 8 0.000020917 -0.000001242 0.000013063 4 7 -0.000004584 -0.000002187 -0.000017049 5 6 -0.000013226 0.000016250 0.000043247 6 6 0.000016336 -0.000012753 -0.000044627 7 6 -0.000009231 0.000005482 0.000007589 8 6 0.000003006 -0.000000677 0.000000943 9 6 -0.000005798 0.000001758 0.000000707 10 6 0.000004659 -0.000004242 -0.000006367 11 6 0.000003710 0.000002365 0.000018094 12 1 0.000000407 -0.000003356 -0.000000216 13 1 0.000001131 -0.000001557 0.000001811 14 1 0.000000269 0.000000024 0.000001856 15 1 -0.000001911 0.000000629 -0.000001185 16 1 -0.000000435 0.000000294 -0.000001731 17 6 0.000004200 -0.000006400 -0.000004499 18 6 -0.000002559 0.000002264 0.000004589 19 6 0.000004931 -0.000002905 -0.000003293 20 6 -0.000005182 -0.000002636 -0.000002308 21 6 0.000002647 0.000001963 0.000002784 22 6 -0.000001969 0.000002755 0.000000418 23 1 0.000001881 0.000001349 0.000001011 24 1 0.000000798 -0.000000063 -0.000002577 25 1 0.000000980 -0.000001312 -0.000000219 26 1 -0.000002414 -0.000000566 -0.000001291 27 1 -0.000001823 0.000001867 -0.000002061 28 1 0.000009529 0.000001315 -0.000000896 29 1 0.000000952 0.000003370 0.000000841 30 1 0.000001520 -0.000001213 0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044627 RMS 0.000009664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029303 RMS 0.000003927 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00080 0.00105 0.00302 0.01484 0.01607 Eigenvalues --- 0.01667 0.01686 0.01689 0.01719 0.01770 Eigenvalues --- 0.01827 0.02029 0.02225 0.02312 0.02322 Eigenvalues --- 0.02452 0.02465 0.02649 0.02667 0.02807 Eigenvalues --- 0.02833 0.02866 0.02882 0.04107 0.04541 Eigenvalues --- 0.04815 0.05272 0.06614 0.07611 0.09143 Eigenvalues --- 0.10918 0.10929 0.11450 0.11485 0.11896 Eigenvalues --- 0.11920 0.12365 0.12382 0.12506 0.12756 Eigenvalues --- 0.12786 0.17285 0.17664 0.18557 0.19324 Eigenvalues --- 0.19572 0.19605 0.19630 0.19657 0.19774 Eigenvalues --- 0.21274 0.22757 0.23456 0.25741 0.27850 Eigenvalues --- 0.28609 0.29352 0.31455 0.32675 0.32881 Eigenvalues --- 0.33140 0.33992 0.35148 0.35406 0.35472 Eigenvalues --- 0.35493 0.35527 0.35716 0.35741 0.35875 Eigenvalues --- 0.35933 0.36255 0.39397 0.40891 0.40965 Eigenvalues --- 0.41163 0.42392 0.45522 0.45947 0.46004 Eigenvalues --- 0.46086 0.50461 0.50473 0.58818 Angle between quadratic step and forces= 64.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015729 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90509 0.00000 0.00000 -0.00000 -0.00000 2.90509 R2 2.85509 -0.00001 0.00000 -0.00004 -0.00004 2.85505 R3 2.06057 -0.00000 0.00000 -0.00001 -0.00001 2.06056 R4 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 R5 2.76158 0.00002 0.00000 0.00014 0.00014 2.76172 R6 2.84698 -0.00001 0.00000 -0.00005 -0.00005 2.84693 R7 2.06778 -0.00001 0.00000 -0.00002 -0.00002 2.06776 R8 2.63100 0.00000 0.00000 0.00000 0.00000 2.63100 R9 2.42020 -0.00001 0.00000 -0.00003 -0.00003 2.42017 R10 2.77263 0.00003 0.00000 0.00011 0.00011 2.77275 R11 2.65208 -0.00001 0.00000 -0.00003 -0.00003 2.65204 R12 2.64389 -0.00001 0.00000 -0.00004 -0.00004 2.64385 R13 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R14 2.04477 -0.00000 0.00000 -0.00001 -0.00001 2.04477 R15 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R16 2.04770 -0.00000 0.00000 -0.00001 -0.00001 2.04769 R17 2.62453 -0.00001 0.00000 -0.00002 -0.00002 2.62451 R18 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R19 2.62921 0.00000 0.00000 0.00002 0.00002 2.62923 R20 2.04747 -0.00000 0.00000 -0.00001 -0.00001 2.04747 R21 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R22 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R23 2.63406 -0.00000 0.00000 -0.00000 -0.00000 2.63406 R24 2.62552 -0.00001 0.00000 -0.00002 -0.00002 2.62550 R25 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R26 2.63159 0.00000 0.00000 0.00001 0.00001 2.63159 R27 2.04781 -0.00000 0.00000 -0.00001 -0.00001 2.04780 R28 2.62673 -0.00001 0.00000 -0.00001 -0.00001 2.62671 R29 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04748 R30 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63002 R31 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R32 2.05020 -0.00000 0.00000 -0.00001 -0.00001 2.05020 A1 1.76104 -0.00000 0.00000 0.00001 0.00001 1.76106 A2 1.95799 0.00000 0.00000 0.00002 0.00002 1.95801 A3 1.96346 -0.00000 0.00000 -0.00004 -0.00004 1.96342 A4 1.96881 0.00000 0.00000 0.00004 0.00004 1.96886 A5 1.93315 -0.00000 0.00000 -0.00003 -0.00003 1.93312 A6 1.87967 -0.00000 0.00000 -0.00001 -0.00001 1.87967 A7 1.81305 -0.00000 0.00000 -0.00003 -0.00003 1.81302 A8 2.02536 0.00000 0.00000 0.00006 0.00006 2.02542 A9 1.92180 -0.00000 0.00000 0.00001 0.00001 1.92181 A10 1.92371 -0.00000 0.00000 -0.00004 -0.00004 1.92367 A11 1.86042 -0.00000 0.00000 -0.00007 -0.00007 1.86035 A12 1.91090 0.00000 0.00000 0.00006 0.00006 1.91096 A13 1.91493 -0.00001 0.00000 -0.00003 -0.00003 1.91490 A14 1.93102 0.00000 0.00000 0.00001 0.00001 1.93103 A15 1.97067 0.00001 0.00000 0.00003 0.00003 1.97070 A16 2.18834 -0.00000 0.00000 -0.00001 -0.00001 2.18833 A17 2.12325 -0.00001 0.00000 -0.00003 -0.00003 2.12322 A18 2.11146 -0.00000 0.00000 -0.00003 -0.00003 2.11143 A19 2.10041 -0.00000 0.00000 -0.00001 -0.00001 2.10040 A20 2.07131 0.00001 0.00000 0.00004 0.00004 2.07135 A21 2.10194 -0.00000 0.00000 -0.00002 -0.00002 2.10193 A22 2.07749 0.00000 0.00000 0.00001 0.00001 2.07751 A23 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A24 2.10220 -0.00000 0.00000 -0.00001 -0.00001 2.10220 A25 2.08766 0.00000 0.00000 0.00002 0.00002 2.08768 A26 2.09333 -0.00000 0.00000 -0.00001 -0.00001 2.09331 A27 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A28 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09749 A29 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A30 2.09683 -0.00000 0.00000 -0.00001 -0.00001 2.09682 A31 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A32 2.08894 0.00000 0.00000 0.00001 0.00001 2.08895 A33 2.10652 -0.00000 0.00000 -0.00001 -0.00001 2.10651 A34 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A35 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A36 2.11059 -0.00000 0.00000 -0.00001 -0.00001 2.11058 A37 2.09476 0.00000 0.00000 0.00002 0.00002 2.09479 A38 2.07754 -0.00000 0.00000 -0.00001 -0.00001 2.07753 A39 2.10079 0.00000 0.00000 0.00001 0.00001 2.10080 A40 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A41 2.09634 -0.00000 0.00000 -0.00001 -0.00001 2.09633 A42 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A43 2.08953 0.00000 0.00000 0.00001 0.00001 2.08954 A44 2.09440 -0.00000 0.00000 -0.00001 -0.00001 2.09439 A45 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A46 2.09711 -0.00000 0.00000 -0.00001 -0.00001 2.09710 A47 2.09740 0.00000 0.00000 0.00001 0.00001 2.09741 A48 2.09430 -0.00000 0.00000 -0.00000 -0.00000 2.09430 A49 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A50 2.09158 -0.00000 0.00000 -0.00001 -0.00001 2.09158 A51 2.10575 0.00000 0.00000 0.00000 0.00000 2.10576 A52 2.08786 -0.00000 0.00000 -0.00000 -0.00000 2.08785 A53 2.08957 0.00000 0.00000 0.00000 0.00000 2.08957 D1 0.22595 -0.00000 0.00000 0.00002 0.00002 0.22597 D2 2.34012 -0.00000 0.00000 -0.00002 -0.00002 2.34010 D3 -1.76048 0.00000 0.00000 0.00012 0.00012 -1.76036 D4 2.32590 0.00000 0.00000 0.00009 0.00009 2.32598 D5 -1.84312 -0.00000 0.00000 0.00005 0.00005 -1.84307 D6 0.33947 0.00000 0.00000 0.00019 0.00019 0.33965 D7 -1.83469 0.00000 0.00000 0.00006 0.00006 -1.83462 D8 0.27948 -0.00000 0.00000 0.00002 0.00002 0.27951 D9 2.46207 0.00000 0.00000 0.00016 0.00016 2.46223 D10 -0.16333 0.00000 0.00000 -0.00001 -0.00001 -0.16333 D11 3.02418 0.00000 0.00000 0.00001 0.00001 3.02419 D12 -2.25554 -0.00000 0.00000 -0.00006 -0.00006 -2.25560 D13 0.93196 -0.00000 0.00000 -0.00004 -0.00004 0.93192 D14 1.91927 -0.00000 0.00000 -0.00006 -0.00006 1.91921 D15 -1.17641 -0.00000 0.00000 -0.00005 -0.00005 -1.17646 D16 -0.23442 0.00000 0.00000 -0.00003 -0.00003 -0.23445 D17 -2.41537 -0.00000 0.00000 -0.00006 -0.00006 -2.41543 D18 1.79556 -0.00000 0.00000 -0.00006 -0.00006 1.79550 D19 -1.29512 0.00000 0.00000 0.00014 0.00014 -1.29498 D20 1.82036 0.00000 0.00000 0.00019 0.00019 1.82056 D21 0.75880 -0.00000 0.00000 0.00011 0.00011 0.75891 D22 -2.40891 0.00000 0.00000 0.00016 0.00016 -2.40875 D23 2.79992 -0.00000 0.00000 0.00003 0.00003 2.79995 D24 -0.36779 -0.00000 0.00000 0.00008 0.00008 -0.36770 D25 0.14094 0.00000 0.00000 0.00003 0.00003 0.14097 D26 0.02329 -0.00000 0.00000 -0.00002 -0.00002 0.02327 D27 3.12091 -0.00000 0.00000 -0.00004 -0.00004 3.12087 D28 -3.12174 0.00000 0.00000 0.00010 0.00010 -3.12165 D29 0.02163 0.00000 0.00000 0.00014 0.00014 0.02178 D30 0.06953 -0.00000 0.00000 0.00011 0.00011 0.06964 D31 -3.07028 0.00000 0.00000 0.00016 0.00016 -3.07012 D32 -3.13797 0.00000 0.00000 0.00006 0.00006 -3.13791 D33 0.00442 0.00000 0.00000 0.00006 0.00006 0.00449 D34 0.00187 0.00000 0.00000 0.00002 0.00002 0.00188 D35 -3.13892 0.00000 0.00000 0.00002 0.00002 -3.13891 D36 3.13658 -0.00000 0.00000 -0.00006 -0.00006 3.13652 D37 -0.00181 -0.00000 0.00000 -0.00010 -0.00010 -0.00191 D38 -0.00326 -0.00000 0.00000 -0.00002 -0.00002 -0.00328 D39 3.14152 -0.00000 0.00000 -0.00005 -0.00005 3.14147 D40 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D41 -3.14069 0.00000 0.00000 0.00001 0.00001 -3.14068 D42 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D43 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D44 -0.00059 -0.00000 0.00000 -0.00002 -0.00002 -0.00061 D45 -3.14086 -0.00000 0.00000 -0.00002 -0.00002 -3.14088 D46 3.14013 -0.00000 0.00000 -0.00003 -0.00003 3.14011 D47 -0.00013 -0.00000 0.00000 -0.00003 -0.00003 -0.00016 D48 -0.00080 0.00000 0.00000 0.00002 0.00002 -0.00078 D49 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D50 3.13947 0.00000 0.00000 0.00002 0.00002 3.13949 D51 -0.00134 0.00000 0.00000 0.00001 0.00001 -0.00132 D52 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D53 3.14118 0.00000 0.00000 0.00003 0.00003 3.14121 D54 -3.13962 0.00000 0.00000 0.00001 0.00001 -3.13961 D55 -0.00120 0.00000 0.00000 0.00004 0.00004 -0.00116 D56 3.10591 0.00000 0.00000 0.00007 0.00007 3.10599 D57 -0.05846 0.00000 0.00000 0.00010 0.00010 -0.05836 D58 -0.00982 0.00000 0.00000 0.00002 0.00002 -0.00980 D59 3.10899 0.00000 0.00000 0.00005 0.00005 3.10904 D60 -3.09978 -0.00000 0.00000 -0.00007 -0.00007 -3.09985 D61 0.04653 -0.00000 0.00000 -0.00005 -0.00005 0.04648 D62 0.01619 -0.00000 0.00000 -0.00002 -0.00002 0.01617 D63 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D64 -0.00191 -0.00000 0.00000 -0.00001 -0.00001 -0.00192 D65 3.13326 0.00000 0.00000 -0.00000 -0.00000 3.13325 D66 -3.12058 -0.00000 0.00000 -0.00004 -0.00004 -3.12062 D67 0.01458 -0.00000 0.00000 -0.00003 -0.00003 0.01455 D68 0.00743 -0.00000 0.00000 -0.00001 -0.00001 0.00742 D69 3.13978 -0.00000 0.00000 -0.00003 -0.00003 3.13975 D70 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D71 0.00464 -0.00000 0.00000 -0.00004 -0.00004 0.00460 D72 -0.00111 0.00000 0.00000 0.00001 0.00001 -0.00110 D73 3.12992 0.00000 0.00000 0.00005 0.00005 3.12997 D74 -3.13346 0.00000 0.00000 0.00004 0.00004 -3.13343 D75 -0.00243 0.00000 0.00000 0.00007 0.00007 -0.00236 D76 -0.01081 0.00000 0.00000 0.00000 0.00000 -0.01081 D77 3.12606 -0.00000 0.00000 -0.00002 -0.00002 3.12604 D78 3.14131 -0.00000 0.00000 -0.00004 -0.00004 3.14127 D79 -0.00501 -0.00000 0.00000 -0.00005 -0.00005 -0.00506 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-7.222183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,30) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4614 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5066 -DE/DX = 0.0 ! ! R7 R(2,28) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4034 -DE/DX = 0.0 ! ! R12 R(6,11) 1.3991 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3851 -DE/DX = 0.0 ! ! R14 R(7,16) 1.082 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3949 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0836 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R18 R(9,14) 1.0834 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3913 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0835 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0831 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3961 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3939 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3894 -DE/DX = 0.0 ! ! R25 R(18,27) 1.0832 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3926 -DE/DX = 0.0 ! ! R27 R(19,26) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.39 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0835 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3917 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.9004 -DE/DX = 0.0 ! ! A2 A(2,1,29) 112.1847 -DE/DX = 0.0 ! ! A3 A(2,1,30) 112.4981 -DE/DX = 0.0 ! ! A4 A(5,1,29) 112.8047 -DE/DX = 0.0 ! ! A5 A(5,1,30) 110.7613 -DE/DX = 0.0 ! ! A6 A(29,1,30) 107.6973 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.8801 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.0445 -DE/DX = 0.0 ! ! A9 A(1,2,28) 110.111 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.2203 -DE/DX = 0.0 ! ! A11 A(3,2,28) 106.5945 -DE/DX = 0.0 ! ! A12 A(17,2,28) 109.4862 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.7174 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.6394 -DE/DX = 0.0 ! ! A15 A(1,5,4) 112.9109 -DE/DX = 0.0 ! ! A16 A(1,5,6) 125.3826 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.6532 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9779 -DE/DX = 0.0 ! ! A19 A(5,6,11) 120.3446 -DE/DX = 0.0 ! ! A20 A(7,6,11) 118.6774 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.4326 -DE/DX = 0.0 ! ! A22 A(6,7,16) 119.0317 -DE/DX = 0.0 ! ! A23 A(8,7,16) 120.5357 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.4473 -DE/DX = 0.0 ! ! A25 A(7,8,15) 119.614 -DE/DX = 0.0 ! ! A26 A(9,8,15) 119.9387 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.6084 -DE/DX = 0.0 ! ! A28 A(8,9,14) 120.1782 -DE/DX = 0.0 ! ! A29 A(10,9,14) 120.2134 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.1394 -DE/DX = 0.0 ! ! A31 A(9,10,13) 120.1732 -DE/DX = 0.0 ! ! A32 A(11,10,13) 119.6874 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.6947 -DE/DX = 0.0 ! ! A34 A(6,11,12) 120.0598 -DE/DX = 0.0 ! ! A35 A(10,11,12) 119.2453 -DE/DX = 0.0 ! ! A36 A(2,17,18) 120.9281 -DE/DX = 0.0 ! ! A37 A(2,17,22) 120.021 -DE/DX = 0.0 ! ! A38 A(18,17,22) 119.0343 -DE/DX = 0.0 ! ! A39 A(17,18,19) 120.3667 -DE/DX = 0.0 ! ! A40 A(17,18,27) 119.5088 -DE/DX = 0.0 ! ! A41 A(19,18,27) 120.1116 -DE/DX = 0.0 ! ! A42 A(18,19,20) 120.2775 -DE/DX = 0.0 ! ! A43 A(18,19,26) 119.7214 -DE/DX = 0.0 ! ! A44 A(20,19,26) 120.0001 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.67 -DE/DX = 0.0 ! ! A46 A(19,20,25) 120.1555 -DE/DX = 0.0 ! ! A47 A(21,20,25) 120.1723 -DE/DX = 0.0 ! ! A48 A(20,21,22) 119.9947 -DE/DX = 0.0 ! ! A49 A(20,21,24) 120.1637 -DE/DX = 0.0 ! ! A50 A(22,21,24) 119.8388 -DE/DX = 0.0 ! ! A51 A(17,22,21) 120.6507 -DE/DX = 0.0 ! ! A52 A(17,22,23) 119.6255 -DE/DX = 0.0 ! ! A53 A(21,22,23) 119.7233 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 12.946 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) 134.079 -DE/DX = 0.0 ! ! D3 D(5,1,2,28) -100.868 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) 133.264 -DE/DX = 0.0 ! ! D5 D(29,1,2,17) -105.6031 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) 19.4499 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -105.1198 -DE/DX = 0.0 ! ! D8 D(30,1,2,17) 16.0132 -DE/DX = 0.0 ! ! D9 D(30,1,2,28) 141.0661 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -9.3578 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 173.2725 -DE/DX = 0.0 ! ! D12 D(29,1,5,4) -129.2328 -DE/DX = 0.0 ! ! D13 D(29,1,5,6) 53.3976 -DE/DX = 0.0 ! ! D14 D(30,1,5,4) 109.9662 -DE/DX = 0.0 ! ! D15 D(30,1,5,6) -67.4034 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -13.4311 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -138.3905 -DE/DX = 0.0 ! ! D18 D(28,2,3,4) 102.8781 -DE/DX = 0.0 ! ! D19 D(1,2,17,18) -74.2046 -DE/DX = 0.0 ! ! D20 D(1,2,17,22) 104.2991 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) 43.4759 -DE/DX = 0.0 ! ! D22 D(3,2,17,22) -138.0204 -DE/DX = 0.0 ! ! D23 D(28,2,17,18) 160.4237 -DE/DX = 0.0 ! ! D24 D(28,2,17,22) -21.0725 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 8.0752 -DE/DX = 0.0 ! ! D26 D(3,4,5,1) 1.3343 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 178.815 -DE/DX = 0.0 ! ! D28 D(1,5,6,7) -178.8627 -DE/DX = 0.0 ! ! D29 D(1,5,6,11) 1.2395 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 3.9838 -DE/DX = 0.0 ! ! D31 D(4,5,6,11) -175.9141 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7925 -DE/DX = 0.0 ! ! D33 D(5,6,7,16) 0.2534 -DE/DX = 0.0 ! ! D34 D(11,6,7,8) 0.107 -DE/DX = 0.0 ! ! D35 D(11,6,7,16) -179.8471 -DE/DX = 0.0 ! ! D36 D(5,6,11,10) 179.7131 -DE/DX = 0.0 ! ! D37 D(5,6,11,12) -0.1038 -DE/DX = 0.0 ! ! D38 D(7,6,11,10) -0.1871 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) 179.9961 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) 0.0022 -DE/DX = 0.0 ! ! D41 D(6,7,8,15) -179.9482 -DE/DX = 0.0 ! ! D42 D(16,7,8,9) 179.9556 -DE/DX = 0.0 ! ! D43 D(16,7,8,15) 0.0052 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) -0.0339 -DE/DX = 0.0 ! ! D45 D(7,8,9,14) -179.9578 -DE/DX = 0.0 ! ! D46 D(15,8,9,10) 179.9164 -DE/DX = 0.0 ! ! D47 D(15,8,9,14) -0.0075 -DE/DX = 0.0 ! ! D48 D(8,9,10,11) -0.0457 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) -180.0004 -DE/DX = 0.0 ! ! D50 D(14,9,10,11) 179.8782 -DE/DX = 0.0 ! ! D51 D(14,9,10,13) -0.0765 -DE/DX = 0.0 ! ! D52 D(9,10,11,6) 0.158 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 179.9764 -DE/DX = 0.0 ! ! D54 D(13,10,11,6) -179.887 -DE/DX = 0.0 ! ! D55 D(13,10,11,12) -0.0687 -DE/DX = 0.0 ! ! D56 D(2,17,18,19) 177.9557 -DE/DX = 0.0 ! ! D57 D(2,17,18,27) -3.3496 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -0.5626 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) 178.1321 -DE/DX = 0.0 ! ! D60 D(2,17,22,21) -177.6044 -DE/DX = 0.0 ! ! D61 D(2,17,22,23) 2.6658 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) 0.9276 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -178.8022 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.1093 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) 179.5223 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -178.7962 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.8355 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.4255 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.8963 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) -179.2051 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.2657 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) -0.0636 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) 179.3314 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) -179.5342 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) -0.1393 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) -0.6195 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) 179.1101 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) 179.9836 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) -0.2868 -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 0.127976D+01 0.325283D+01 0.108503D+02 x -0.897356D+00 -0.228085D+01 -0.760810D+01 y 0.301129D+00 0.765394D+00 0.255308D+01 z -0.861313D+00 -0.218924D+01 -0.730252D+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 0.191486D+03 0.283753D+02 0.315718D+02 aniso 0.129542D+03 0.191962D+02 0.213586D+02 xx 0.189490D+03 0.280796D+02 0.312427D+02 yx -0.316963D+02 -0.469691D+01 -0.522601D+01 yy 0.164083D+03 0.243146D+02 0.270536D+02 zx -0.429735D+02 -0.636801D+01 -0.708537D+01 zy 0.439632D+02 0.651468D+01 0.724856D+01 zz 0.220885D+03 0.327317D+02 0.364190D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.19425662 0.23577317 0.34283282 6 -2.36771492 -0.36086607 -1.49010101 8 -1.17517079 -0.28252314 -3.97968323 7 1.20140091 0.83031983 -3.79088181 6 1.79883569 1.17781435 -1.47146468 6 4.23688269 2.28141764 -0.74655957 6 5.94521209 3.14316081 -2.58299998 6 8.24461413 4.17406820 -1.87494133 6 8.89310700 4.36948045 0.67248351 6 7.21638022 3.52381348 2.50594337 6 4.90332742 2.48986601 1.80345244 1 3.61686465 1.83834440 3.25587041 1 7.70242868 3.66725189 4.48970776 1 10.69329279 5.17840277 1.21709893 1 9.54409448 4.83304405 -3.31375394 1 5.43882559 2.99150650 -4.55826314 6 -3.67775291 -2.85897886 -1.10472842 6 -2.51796483 -5.12133768 -1.80995399 6 -3.71213636 -7.41807785 -1.37142149 6 -6.07723434 -7.48515926 -0.21944312 6 -7.24874678 -5.23948309 0.47640339 6 -6.05675565 -2.93931397 0.02317437 1 -6.99064601 -1.19028574 0.54479152 1 -9.09797163 -5.27297974 1.35513315 1 -7.00652066 -9.27815648 0.11788342 1 -2.80042135 -9.16131056 -1.94012909 1 -0.69487962 -5.07277309 -2.73960777 1 -3.76486663 1.16312476 -1.45632769 1 -0.72620427 1.64625901 1.74765160 1 0.46955178 -1.44019441 1.35508956 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.127976D+01 0.325283D+01 0.108503D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.127976D+01 0.325283D+01 0.108503D+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 0.191486D+03 0.283753D+02 0.315718D+02 aniso 0.129542D+03 0.191962D+02 0.213586D+02 xx 0.236739D+03 0.350811D+02 0.390330D+02 yx 0.625062D+02 0.926247D+01 0.103059D+02 yy 0.179440D+03 0.265903D+02 0.295857D+02 zx 0.273958D+00 0.405964D-01 0.451695D-01 zy 0.623082D+01 0.923312D+00 0.102732D+01 zz 0.158279D+03 0.234545D+02 0.260967D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\06 -Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C15H13ON 3,5-diphenyl-isoxazoline\\0,1\C,-0.21210019 05,-0.0880862423,-0.0793778705\C,-0.3129866781,-0.1244617267,1.4541840 814\O,1.0523040471,-0.4123050959,1.8885965385\N,1.8122096851,-0.834173 8651,0.8009513887\C,1.156685079,-0.69199203,-0.2900592954\C,1.74112046 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Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 3 hours 39 minutes 33.8 seconds. Elapsed time: 0 days 3 hours 40 minutes 6.9 seconds. File lengths (MBytes): RWF= 692 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 01:13:04 2024.