Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/313346/Gau-26880.inp" -scrdir="/scratch/webmo-13362/313346/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26881. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; --------------- C15H15O2N imine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 N 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 22 B23 17 A22 16 D21 0 H 22 B24 17 A23 16 D22 0 H 16 B25 15 A24 14 D23 0 H 15 B26 14 A25 13 D24 0 H 12 B27 5 A26 6 D25 0 O 4 B28 5 A27 6 D26 0 H 29 B29 4 A28 5 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41372 B2 1.37665 B3 1.35279 B4 1.35179 B5 1.34504 B6 1.3389 B7 1.34663 B8 1.10143 B9 1.10454 B10 1.10387 B11 1.34835 B12 1.26662 B13 1.26645 B14 1.344 B15 1.34229 B16 1.34433 B17 1.34458 B18 1.3427 B19 1.10443 B20 1.10348 B21 1.51039 B22 1.11385 B23 1.11426 B24 1.11395 B25 1.10314 B26 1.1044 B27 1.10403 B28 1.36535 B29 0.97013 B30 1.11543 B31 1.11488 B32 1.11589 A1 119.30322 A2 117.79678 A3 121.00144 A4 119.38083 A5 120.32261 A6 117.99107 A7 121.40599 A8 120.23514 A9 117.91878 A10 120.21389 A11 126.66277 A12 120.53872 A13 120.72176 A14 120.35126 A15 121.09961 A16 118.24752 A17 120.97419 A18 119.29286 A19 119.78541 A20 120.52895 A21 111.99619 A22 111.20813 A23 109.92724 A24 119.30509 A25 120.50386 A26 120.43297 A27 120.75342 A28 109.08368 A29 107.65184 A30 110.29039 A31 110.29579 D1 -169.63251 D2 178.9165 D3 0.00348 D4 -0.35542 D5 0.54152 D6 179.31568 D7 -179.468 D8 179.84006 D9 179.5818 D10 -0.16016 D11 -114.39896 D12 90.52262 D13 -179.95961 D14 -0.19116 D15 -0.21534 D16 0.17484 D17 -179.82016 D18 -179.71055 D19 179.19312 D20 -156.78746 D21 -37.30325 D22 82.82048 D23 179.89921 D24 0.00316 D25 178.34902 D26 179.54871 D27 -177.96675 D28 174.9691 D29 -67.2834 D30 57.05532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4137 estimate D2E/DX2 ! ! R2 R(1,31) 1.1154 estimate D2E/DX2 ! ! R3 R(1,32) 1.1149 estimate D2E/DX2 ! ! R4 R(1,33) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.3766 estimate D2E/DX2 ! ! R6 R(3,4) 1.3528 estimate D2E/DX2 ! ! R7 R(3,8) 1.3466 estimate D2E/DX2 ! ! R8 R(4,5) 1.3518 estimate D2E/DX2 ! ! R9 R(4,29) 1.3653 estimate D2E/DX2 ! ! R10 R(5,6) 1.345 estimate D2E/DX2 ! ! R11 R(5,12) 1.3483 estimate D2E/DX2 ! ! R12 R(6,7) 1.3389 estimate D2E/DX2 ! ! R13 R(6,11) 1.1039 estimate D2E/DX2 ! ! R14 R(7,8) 1.3394 estimate D2E/DX2 ! ! R15 R(7,10) 1.1045 estimate D2E/DX2 ! ! R16 R(8,9) 1.1014 estimate D2E/DX2 ! ! R17 R(12,13) 1.2666 estimate D2E/DX2 ! ! R18 R(12,28) 1.104 estimate D2E/DX2 ! ! R19 R(13,14) 1.2665 estimate D2E/DX2 ! ! R20 R(14,15) 1.344 estimate D2E/DX2 ! ! R21 R(14,19) 1.3447 estimate D2E/DX2 ! ! R22 R(15,16) 1.3423 estimate D2E/DX2 ! ! R23 R(15,27) 1.1044 estimate D2E/DX2 ! ! R24 R(16,17) 1.3443 estimate D2E/DX2 ! ! R25 R(16,26) 1.1031 estimate D2E/DX2 ! ! R26 R(17,18) 1.3446 estimate D2E/DX2 ! ! R27 R(17,22) 1.5104 estimate D2E/DX2 ! ! R28 R(18,19) 1.3427 estimate D2E/DX2 ! ! R29 R(18,21) 1.1035 estimate D2E/DX2 ! ! R30 R(19,20) 1.1044 estimate D2E/DX2 ! ! R31 R(22,23) 1.1138 estimate D2E/DX2 ! ! R32 R(22,24) 1.1143 estimate D2E/DX2 ! ! R33 R(22,25) 1.114 estimate D2E/DX2 ! ! R34 R(29,30) 0.9701 estimate D2E/DX2 ! ! A1 A(2,1,31) 107.6518 estimate D2E/DX2 ! ! A2 A(2,1,32) 110.2904 estimate D2E/DX2 ! ! A3 A(2,1,33) 110.2958 estimate D2E/DX2 ! ! A4 A(31,1,32) 108.1177 estimate D2E/DX2 ! ! A5 A(31,1,33) 108.2536 estimate D2E/DX2 ! ! A6 A(32,1,33) 112.0829 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.3032 estimate D2E/DX2 ! ! A8 A(2,3,4) 117.7968 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.1904 estimate D2E/DX2 ! ! A10 A(4,3,8) 117.9911 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.0014 estimate D2E/DX2 ! ! A12 A(3,4,29) 118.2436 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.7534 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.3808 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.4053 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.2139 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.3226 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.7579 estimate D2E/DX2 ! ! A19 A(7,6,11) 117.9188 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.6833 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.2351 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0805 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.6166 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.406 estimate D2E/DX2 ! ! A25 A(7,8,9) 116.9774 estimate D2E/DX2 ! ! A26 A(5,12,13) 126.6628 estimate D2E/DX2 ! ! A27 A(5,12,28) 120.433 estimate D2E/DX2 ! ! A28 A(13,12,28) 112.8897 estimate D2E/DX2 ! ! A29 A(12,13,14) 120.5387 estimate D2E/DX2 ! ! A30 A(13,14,15) 120.7218 estimate D2E/DX2 ! ! A31 A(13,14,19) 120.3836 estimate D2E/DX2 ! ! A32 A(15,14,19) 118.8919 estimate D2E/DX2 ! ! A33 A(14,15,16) 120.3513 estimate D2E/DX2 ! ! A34 A(14,15,27) 120.5039 estimate D2E/DX2 ! ! A35 A(16,15,27) 119.1449 estimate D2E/DX2 ! ! A36 A(15,16,17) 121.0996 estimate D2E/DX2 ! ! A37 A(15,16,26) 119.3051 estimate D2E/DX2 ! ! A38 A(17,16,26) 119.5952 estimate D2E/DX2 ! ! A39 A(16,17,18) 118.2475 estimate D2E/DX2 ! ! A40 A(16,17,22) 120.5289 estimate D2E/DX2 ! ! A41 A(18,17,22) 121.2208 estimate D2E/DX2 ! ! A42 A(17,18,19) 120.9742 estimate D2E/DX2 ! ! A43 A(17,18,21) 119.7854 estimate D2E/DX2 ! ! A44 A(19,18,21) 119.2403 estimate D2E/DX2 ! ! A45 A(14,19,18) 120.4319 estimate D2E/DX2 ! ! A46 A(14,19,20) 120.2752 estimate D2E/DX2 ! ! A47 A(18,19,20) 119.2929 estimate D2E/DX2 ! ! A48 A(17,22,23) 111.9962 estimate D2E/DX2 ! ! A49 A(17,22,24) 111.2081 estimate D2E/DX2 ! ! A50 A(17,22,25) 109.9272 estimate D2E/DX2 ! ! A51 A(23,22,24) 106.8553 estimate D2E/DX2 ! ! A52 A(23,22,25) 108.2611 estimate D2E/DX2 ! ! A53 A(24,22,25) 108.4555 estimate D2E/DX2 ! ! A54 A(4,29,30) 109.0837 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 174.9691 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -67.2834 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 57.0553 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -169.6325 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 8.6327 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 178.9165 estimate D2E/DX2 ! ! D7 D(2,3,4,29) -0.6399 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.5415 estimate D2E/DX2 ! ! D9 D(8,3,4,29) -179.0148 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.0222 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 1.0536 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.7601 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.3157 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0035 estimate D2E/DX2 ! ! D15 D(3,4,5,12) -179.9336 estimate D2E/DX2 ! ! D16 D(29,4,5,6) 179.5487 estimate D2E/DX2 ! ! D17 D(29,4,5,12) -0.3884 estimate D2E/DX2 ! ! D18 D(3,4,29,30) 1.5908 estimate D2E/DX2 ! ! D19 D(5,4,29,30) -177.9668 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -0.3554 estimate D2E/DX2 ! ! D21 D(4,5,6,11) 179.9636 estimate D2E/DX2 ! ! D22 D(12,5,6,7) 179.5818 estimate D2E/DX2 ! ! D23 D(12,5,6,11) -0.0992 estimate D2E/DX2 ! ! D24 D(4,5,12,13) 179.7764 estimate D2E/DX2 ! ! D25 D(4,5,12,28) -1.7144 estimate D2E/DX2 ! ! D26 D(6,5,12,13) -0.1602 estimate D2E/DX2 ! ! D27 D(6,5,12,28) 178.349 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 0.147 estimate D2E/DX2 ! ! D29 D(5,6,7,10) -179.468 estimate D2E/DX2 ! ! D30 D(11,6,7,8) 179.8401 estimate D2E/DX2 ! ! D31 D(11,6,7,10) 0.225 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.4254 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -179.6471 estimate D2E/DX2 ! ! D34 D(10,7,8,3) -179.959 estimate D2E/DX2 ! ! D35 D(10,7,8,9) -0.0315 estimate D2E/DX2 ! ! D36 D(5,12,13,14) -114.399 estimate D2E/DX2 ! ! D37 D(28,12,13,14) 66.9963 estimate D2E/DX2 ! ! D38 D(12,13,14,15) 90.5226 estimate D2E/DX2 ! ! D39 D(12,13,14,19) -90.0785 estimate D2E/DX2 ! ! D40 D(13,14,15,16) -179.9596 estimate D2E/DX2 ! ! D41 D(13,14,15,27) 0.0032 estimate D2E/DX2 ! ! D42 D(19,14,15,16) 0.6326 estimate D2E/DX2 ! ! D43 D(19,14,15,27) -179.4046 estimate D2E/DX2 ! ! D44 D(13,14,19,18) 179.9172 estimate D2E/DX2 ! ! D45 D(13,14,19,20) 0.0105 estimate D2E/DX2 ! ! D46 D(15,14,19,18) -0.673 estimate D2E/DX2 ! ! D47 D(15,14,19,20) 179.4204 estimate D2E/DX2 ! ! D48 D(14,15,16,17) -0.1912 estimate D2E/DX2 ! ! D49 D(14,15,16,26) 179.8992 estimate D2E/DX2 ! ! D50 D(27,15,16,17) 179.8456 estimate D2E/DX2 ! ! D51 D(27,15,16,26) -0.0641 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.2153 estimate D2E/DX2 ! ! D53 D(15,16,17,22) 179.1931 estimate D2E/DX2 ! ! D54 D(26,16,17,18) 179.694 estimate D2E/DX2 ! ! D55 D(26,16,17,22) -0.8975 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.1748 estimate D2E/DX2 ! ! D57 D(16,17,18,21) -179.7106 estimate D2E/DX2 ! ! D58 D(22,17,18,19) -179.2293 estimate D2E/DX2 ! ! D59 D(22,17,18,21) 0.8853 estimate D2E/DX2 ! ! D60 D(16,17,22,23) -156.7875 estimate D2E/DX2 ! ! D61 D(16,17,22,24) -37.3033 estimate D2E/DX2 ! ! D62 D(16,17,22,25) 82.8205 estimate D2E/DX2 ! ! D63 D(18,17,22,23) 22.6032 estimate D2E/DX2 ! ! D64 D(18,17,22,24) 142.0874 estimate D2E/DX2 ! ! D65 D(18,17,22,25) -97.7889 estimate D2E/DX2 ! ! D66 D(17,18,19,14) 0.2723 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -179.8202 estimate D2E/DX2 ! ! D68 D(21,18,19,14) -179.8417 estimate D2E/DX2 ! ! D69 D(21,18,19,20) 0.0658 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 167 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.413721 3 6 0 1.200496 0.000000 2.087496 4 6 0 1.174494 -0.215358 3.422786 5 6 0 2.316806 -0.250527 4.144735 6 6 0 3.495856 -0.068272 3.523641 7 6 0 3.538519 0.138938 2.201565 8 6 0 2.399402 0.167197 1.497501 9 1 0 2.486715 0.334826 0.412413 10 1 0 4.508148 0.279699 1.691651 11 1 0 4.452098 -0.088588 4.074743 12 6 0 2.276992 -0.467408 5.474928 13 7 0 3.268043 -0.527711 6.261387 14 6 0 3.558046 -1.611320 6.849252 15 6 0 4.406418 -2.490528 6.289268 16 6 0 4.707962 -3.637180 6.918554 17 6 0 4.176306 -3.931798 8.117626 18 6 0 3.334747 -3.044185 8.676036 19 6 0 3.029249 -1.894878 8.052659 20 1 0 2.337055 -1.184264 8.538119 21 1 0 2.887487 -3.258080 9.661872 22 6 0 4.510414 -5.234033 8.805987 23 1 0 3.726876 -5.531027 9.539824 24 1 0 4.597699 -6.067403 8.071516 25 1 0 5.478727 -5.139203 9.348452 26 1 0 5.405082 -4.347244 6.442377 27 1 0 4.863801 -2.280063 5.306312 28 1 0 1.309737 -0.590420 5.992776 29 8 0 -0.036929 -0.405938 4.023041 30 1 0 -0.733197 -0.378373 3.348064 31 1 0 -1.058815 -0.093210 -0.338234 32 1 0 0.403822 0.964583 -0.386618 33 1 0 0.569174 -0.878307 -0.387064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413721 0.000000 3 C 2.408076 1.376650 0.000000 4 C 3.625090 2.337126 1.352795 0.000000 5 C 4.754912 3.590097 2.353964 1.351786 0.000000 6 C 4.964042 4.083801 2.708478 2.328202 1.345040 7 C 4.169810 3.627826 2.344924 2.684310 2.328127 8 C 2.833301 2.406679 1.346635 2.313757 2.681262 9 H 2.542822 2.701569 2.138310 3.329710 3.781763 10 H 4.823205 4.525359 3.342976 3.788820 3.331778 11 H 6.035939 5.187491 3.811813 3.344220 2.142567 12 C 5.947941 4.679377 3.584970 2.343143 1.348346 13 N 7.082623 5.870132 4.687707 3.540927 2.337070 14 C 7.884688 6.693359 5.552362 4.401216 3.272132 15 C 8.073051 7.027817 5.842564 4.882464 3.739399 16 C 9.124712 8.105379 6.990745 6.034456 4.988097 17 C 9.939638 8.822863 7.789540 6.698083 5.726548 18 C 9.780654 8.551539 7.565114 6.345517 5.419724 19 C 8.809780 7.539391 6.520588 5.262759 4.299225 20 H 8.931057 7.590873 6.656184 5.334506 4.491558 21 H 10.597379 9.326557 8.416187 7.149734 6.309505 22 C 11.193049 10.118525 9.137220 8.080490 7.167602 23 H 11.640022 10.512632 9.618319 8.496420 7.679776 24 H 11.095116 10.113281 9.174032 8.220429 7.379575 25 H 11.992557 10.926474 9.870976 8.825203 7.808686 26 H 9.466661 8.567429 7.452655 6.639901 5.621361 27 H 7.550642 6.633816 5.383240 4.628355 3.457667 28 H 6.162578 4.799141 3.951169 2.600733 2.131893 29 O 4.043638 2.640967 2.332883 1.365347 2.361997 30 H 3.448228 2.102957 2.339095 1.916101 3.154925 31 H 1.115428 2.049176 3.316224 4.375827 5.613963 32 H 1.114883 2.081996 2.772426 4.061742 5.066474 33 H 1.115886 2.082836 2.700636 3.914188 4.897502 6 7 8 9 10 6 C 0.000000 7 C 1.338895 0.000000 8 C 2.315794 1.339437 0.000000 9 H 3.295541 2.084641 1.101425 0.000000 10 H 2.121794 1.104539 2.120650 2.392839 0.000000 11 H 1.103868 2.096470 3.304718 4.177878 2.412033 12 C 2.335051 3.560058 4.029595 5.129973 4.455268 13 N 2.785361 4.123073 4.892039 5.963634 4.803360 14 C 3.666682 4.966365 5.757328 6.809415 5.574900 15 C 3.787498 4.937272 5.835465 6.797449 5.368668 16 C 5.072646 6.154400 7.013597 7.939813 6.534706 17 C 6.041071 7.209537 7.986563 8.968227 7.690252 18 C 5.952242 7.217518 7.919546 8.967961 7.823472 19 C 4.905733 6.215389 6.900649 7.977423 6.883194 20 H 5.266236 6.583789 7.169423 8.267836 7.330140 21 H 6.944269 8.223123 8.867226 9.930865 8.869434 22 C 7.457721 8.569235 9.329717 10.274222 9.000835 23 H 8.129547 9.275453 9.945396 10.920433 9.796364 24 H 7.608338 8.607953 9.323112 10.203267 8.999801 25 H 7.973365 9.094019 9.963813 10.898162 9.430437 26 H 5.520305 6.449370 7.339352 8.173072 6.691973 27 H 3.152969 4.152998 5.154550 6.036425 4.443495 28 H 3.338919 4.457881 4.687094 5.777698 5.430158 29 O 3.583851 4.049505 3.555636 4.467006 5.153950 30 H 4.244040 4.453047 3.679050 4.415261 5.536105 31 H 5.971577 5.257371 3.923901 3.649311 5.937219 32 H 5.090931 4.148097 2.857983 2.318078 4.651210 33 H 4.951286 4.068513 2.827436 2.405788 4.601906 11 12 13 14 15 11 H 0.000000 12 C 2.614405 0.000000 13 N 2.525120 1.266624 0.000000 14 C 3.288761 2.199637 1.266450 0.000000 15 C 3.267342 3.048052 2.269212 1.343995 0.000000 16 C 4.554693 4.247484 3.489130 2.330497 1.342289 17 C 5.584910 4.753234 3.982257 2.715811 2.339466 18 C 5.581749 4.243314 3.488211 2.332402 2.674261 19 C 4.594671 3.041095 2.266015 1.344700 2.315371 20 H 5.059213 3.146526 2.545841 2.127314 3.323540 21 H 6.611331 5.068634 4.377560 3.327506 3.777664 22 C 6.990256 6.229353 5.492535 4.226093 3.724448 23 H 7.746819 6.653253 5.999321 4.757287 4.502502 24 H 7.193165 6.594535 5.977687 4.736189 4.000879 25 H 7.373920 6.861557 5.973521 4.730854 4.186160 26 H 4.964879 5.076813 4.380471 3.326014 2.113804 27 H 2.547317 3.163184 2.555260 2.129056 1.104399 28 H 3.715524 1.104029 1.977636 2.613557 3.645237 29 O 4.500528 2.732395 3.993477 4.729086 5.405981 30 H 5.243980 3.686830 4.951734 5.673909 6.287092 31 H 7.060067 6.712711 7.903511 8.676406 8.918503 32 H 6.115672 6.317997 7.390985 8.303145 8.516221 33 H 5.967283 6.119512 7.183920 7.863519 7.867471 16 17 18 19 20 16 C 0.000000 17 C 1.344333 0.000000 18 C 2.307835 1.344582 0.000000 19 C 2.672057 2.338590 1.342697 0.000000 20 H 3.776372 3.332956 2.115116 1.104434 0.000000 21 H 3.314158 2.121237 1.103479 2.113760 2.422088 22 C 2.480195 1.510393 2.488879 3.729787 4.603898 23 H 3.379385 2.186817 2.661631 3.989978 4.672191 24 H 2.692112 2.177271 3.331717 4.457618 5.401229 25 H 2.958810 2.160802 3.072116 4.266694 5.115495 26 H 1.103137 2.118713 3.312624 3.775141 4.879484 27 H 2.113144 3.332321 3.778482 3.325113 4.246151 28 H 4.657010 4.888457 4.161912 2.983530 2.808345 29 O 6.429534 6.851909 6.322887 5.277898 5.160185 30 H 7.278353 7.712247 7.214014 6.212004 6.083796 31 H 9.923528 10.660338 10.453167 9.506070 9.566189 32 H 9.647143 10.513245 10.334032 9.289283 9.381143 33 H 8.838155 9.729591 9.720041 8.849537 9.103729 21 22 23 24 25 21 H 0.000000 22 C 2.696447 0.000000 23 H 2.426059 1.113847 0.000000 24 H 3.653266 1.114258 1.789402 0.000000 25 H 3.217357 1.113953 1.805306 1.807853 0.000000 26 H 4.229623 2.678334 3.716436 2.502980 3.012954 27 H 4.881930 4.593315 5.457471 4.696926 4.989160 28 H 4.802913 6.302510 6.544747 6.717827 7.023708 29 O 6.962997 8.177127 8.418293 8.361944 9.010342 30 H 7.827275 8.992320 9.207605 9.115619 9.861955 31 H 11.206776 11.876917 12.249438 11.764822 12.729234 32 H 11.179070 11.823321 12.319492 11.771892 12.561148 33 H 10.583903 10.909533 11.408856 10.709963 11.706375 26 27 28 29 30 26 H 0.000000 27 H 2.420096 0.000000 28 H 5.575636 3.994684 0.000000 29 O 7.141608 5.401508 2.393198 0.000000 30 H 7.937580 6.227162 3.348588 0.970125 0.000000 31 H 10.288608 8.468802 6.777827 4.490298 3.711622 32 H 9.993161 7.926449 6.628376 4.638715 4.128461 33 H 9.058741 7.267962 6.429126 4.476552 3.987140 31 32 33 31 H 0.000000 32 H 1.805706 0.000000 33 H 1.808069 1.850293 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.459944 -0.232791 1.258148 2 8 0 4.320396 -0.847672 0.690736 3 6 0 3.314922 -0.059771 0.177512 4 6 0 2.151836 -0.662134 -0.160781 5 6 0 1.114136 0.052722 -0.650156 6 6 0 1.242568 1.382962 -0.802142 7 6 0 2.384924 1.994649 -0.465243 8 6 0 3.403871 1.274950 0.022480 9 1 0 4.320218 1.824099 0.290588 10 1 0 2.485750 3.088316 -0.582431 11 1 0 0.420921 2.004459 -1.198581 12 6 0 -0.040206 -0.559849 -0.982249 13 7 0 -1.082940 -0.009038 -1.444471 14 6 0 -2.155420 0.005548 -0.771069 15 6 0 -2.425866 1.020420 0.067513 16 6 0 -3.564507 1.027914 0.778273 17 6 0 -4.458658 0.030164 0.667723 18 6 0 -4.185791 -0.977958 -0.179114 19 6 0 -3.049197 -0.991606 -0.893818 20 1 0 -2.854591 -1.832013 -1.583468 21 1 0 -4.904292 -1.807653 -0.293259 22 6 0 -5.727373 0.042599 1.487171 23 1 0 -6.150571 -0.979582 1.616413 24 1 0 -5.543443 0.447675 2.508765 25 1 0 -6.494965 0.677749 0.988896 26 1 0 -3.768246 1.868716 1.462710 27 1 0 -1.715127 1.858005 0.181519 28 1 0 -0.140365 -1.654978 -0.884582 29 8 0 2.048929 -2.012390 0.013552 30 1 0 2.873556 -2.345983 0.400656 31 1 0 6.098497 -1.038273 1.691309 32 1 0 6.049495 0.290832 0.469977 33 1 0 5.158051 0.455467 2.082989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1717325 0.1766116 0.1705258 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1227.6077584058 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 2.45D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.676458472 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19998 -19.18487 -14.28072 -10.26577 -10.25602 Alpha occ. eigenvalues -- -10.25156 -10.22634 -10.19850 -10.18574 -10.18447 Alpha occ. eigenvalues -- -10.18327 -10.18086 -10.16907 -10.15478 -10.15351 Alpha occ. eigenvalues -- -10.15180 -10.14780 -10.14512 -1.09361 -1.06118 Alpha occ. eigenvalues -- -0.95431 -0.89435 -0.84916 -0.80201 -0.77458 Alpha occ. eigenvalues -- -0.74665 -0.73188 -0.71721 -0.68936 -0.64647 Alpha occ. eigenvalues -- -0.63084 -0.59589 -0.59324 -0.56969 -0.55240 Alpha occ. eigenvalues -- -0.53330 -0.51998 -0.49309 -0.49135 -0.47319 Alpha occ. eigenvalues -- -0.46748 -0.44817 -0.44727 -0.43858 -0.42943 Alpha occ. eigenvalues -- -0.41239 -0.40444 -0.40289 -0.39803 -0.39193 Alpha occ. eigenvalues -- -0.38262 -0.36412 -0.35995 -0.35857 -0.34907 Alpha occ. eigenvalues -- -0.34531 -0.32800 -0.32093 -0.31553 -0.27035 Alpha occ. eigenvalues -- -0.23391 -0.22980 -0.20175 -0.17826 Alpha virt. eigenvalues -- -0.06848 0.01266 0.03235 0.04878 0.05587 Alpha virt. eigenvalues -- 0.06079 0.08041 0.10451 0.11198 0.12076 Alpha virt. eigenvalues -- 0.13377 0.13536 0.14593 0.14683 0.16330 Alpha virt. eigenvalues -- 0.16850 0.17807 0.18319 0.18708 0.19988 Alpha virt. eigenvalues -- 0.21016 0.21669 0.23486 0.23921 0.26615 Alpha virt. eigenvalues -- 0.28098 0.29899 0.32469 0.33441 0.34663 Alpha virt. eigenvalues -- 0.36254 0.36900 0.38894 0.39572 0.40994 Alpha virt. eigenvalues -- 0.41748 0.46954 0.49112 0.50165 0.51467 Alpha virt. eigenvalues -- 0.52082 0.52363 0.53160 0.54142 0.54544 Alpha virt. eigenvalues -- 0.55365 0.55826 0.56833 0.56931 0.58684 Alpha virt. eigenvalues -- 0.58910 0.59518 0.60165 0.60677 0.61744 Alpha virt. eigenvalues -- 0.62703 0.63474 0.63650 0.64380 0.65449 Alpha virt. eigenvalues -- 0.65684 0.66531 0.67461 0.68711 0.69131 Alpha virt. eigenvalues -- 0.71351 0.71613 0.73592 0.74303 0.75317 Alpha virt. eigenvalues -- 0.75941 0.76041 0.77385 0.79217 0.80365 Alpha virt. eigenvalues -- 0.81180 0.81304 0.82222 0.83003 0.83283 Alpha virt. eigenvalues -- 0.84483 0.85168 0.86524 0.86947 0.87215 Alpha virt. eigenvalues -- 0.88684 0.89519 0.89672 0.91087 0.91566 Alpha virt. eigenvalues -- 0.92074 0.94239 0.95422 0.95803 0.97180 Alpha virt. eigenvalues -- 0.98416 0.99808 1.01262 1.04705 1.04987 Alpha virt. eigenvalues -- 1.05460 1.06404 1.08207 1.09596 1.12339 Alpha virt. eigenvalues -- 1.14045 1.15647 1.16896 1.19300 1.21513 Alpha virt. eigenvalues -- 1.23152 1.23924 1.24779 1.26362 1.27919 Alpha virt. eigenvalues -- 1.29203 1.30852 1.32743 1.34525 1.36034 Alpha virt. eigenvalues -- 1.38328 1.39343 1.41462 1.42259 1.45177 Alpha virt. eigenvalues -- 1.45891 1.48105 1.48903 1.49604 1.50430 Alpha virt. eigenvalues -- 1.51107 1.51907 1.52391 1.54780 1.55247 Alpha virt. eigenvalues -- 1.57119 1.61833 1.69200 1.71690 1.77044 Alpha virt. eigenvalues -- 1.77656 1.79719 1.80883 1.82637 1.83552 Alpha virt. eigenvalues -- 1.84448 1.86161 1.86986 1.88546 1.90373 Alpha virt. eigenvalues -- 1.93247 1.93587 1.94784 1.95218 1.95917 Alpha virt. eigenvalues -- 1.98814 2.00155 2.00963 2.01245 2.03628 Alpha virt. eigenvalues -- 2.05549 2.06506 2.07154 2.08935 2.13902 Alpha virt. eigenvalues -- 2.14834 2.16962 2.18507 2.19397 2.19813 Alpha virt. eigenvalues -- 2.20995 2.22438 2.23256 2.24215 2.26748 Alpha virt. eigenvalues -- 2.30553 2.31471 2.33897 2.34245 2.35100 Alpha virt. eigenvalues -- 2.36171 2.36953 2.37917 2.39238 2.40416 Alpha virt. eigenvalues -- 2.41420 2.42639 2.44389 2.47875 2.49640 Alpha virt. eigenvalues -- 2.53570 2.57688 2.62517 2.64400 2.66028 Alpha virt. eigenvalues -- 2.67672 2.68644 2.70594 2.73398 2.75779 Alpha virt. eigenvalues -- 2.79076 2.82843 2.83633 2.85162 2.86931 Alpha virt. eigenvalues -- 2.91683 2.91888 2.93975 2.98933 3.01140 Alpha virt. eigenvalues -- 3.04298 3.08190 3.14057 3.18320 3.28900 Alpha virt. eigenvalues -- 3.41328 3.60540 3.62683 3.94786 4.06739 Alpha virt. eigenvalues -- 4.11641 4.13516 4.15682 4.16357 4.19878 Alpha virt. eigenvalues -- 4.21756 4.25105 4.27928 4.34109 4.36292 Alpha virt. eigenvalues -- 4.38349 4.45094 4.50872 4.61687 4.80946 Alpha virt. eigenvalues -- 5.04457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890224 0.247678 -0.041878 0.003700 -0.000049 -0.000017 2 O 0.247678 8.272461 0.252516 -0.048719 0.003708 0.000395 3 C -0.041878 0.252516 4.868315 0.347748 -0.022755 -0.080669 4 C 0.003700 -0.048719 0.347748 4.897831 0.459145 -0.050590 5 C -0.000049 0.003708 -0.022755 0.459145 4.943717 0.494700 6 C -0.000017 0.000395 -0.080669 -0.050590 0.494700 5.122248 7 C 0.000324 0.004762 0.021138 -0.065948 -0.005472 0.486388 8 C -0.003758 -0.077129 0.422424 -0.026816 -0.056330 -0.021597 9 H 0.006730 -0.009069 -0.045986 0.003276 0.001213 0.005247 10 H -0.000011 -0.000054 0.003887 0.001522 0.002746 -0.037057 11 H 0.000000 0.000003 0.000109 0.008035 -0.037697 0.350460 12 C 0.000004 -0.000092 0.021818 -0.055315 0.248184 -0.081983 13 N 0.000000 0.000000 -0.000367 0.006088 -0.079354 -0.005203 14 C 0.000000 0.000000 0.000007 0.000247 -0.004711 -0.001518 15 C 0.000000 0.000000 0.000006 -0.000198 -0.000599 0.001211 16 C 0.000000 0.000000 0.000000 -0.000001 -0.000313 0.000028 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000074 -0.000005 19 C 0.000000 0.000000 0.000000 0.000010 -0.000391 0.000134 20 H 0.000000 0.000000 0.000000 -0.000005 0.000059 0.000006 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000001 27 H 0.000000 0.000000 -0.000008 0.000045 0.000026 0.001301 28 H 0.000000 0.000007 0.000339 -0.013221 -0.094429 0.013183 29 O 0.000253 -0.011953 -0.092669 0.332625 -0.074188 0.005944 30 H -0.001157 0.027567 -0.016379 -0.032645 0.004924 0.000056 31 H 0.381195 -0.031276 0.002721 0.000113 0.000004 0.000000 32 H 0.366193 -0.037066 -0.005386 -0.000448 0.000002 -0.000006 33 H 0.362938 -0.037390 -0.003797 -0.000131 -0.000025 -0.000009 7 8 9 10 11 12 1 C 0.000324 -0.003758 0.006730 -0.000011 0.000000 0.000004 2 O 0.004762 -0.077129 -0.009069 -0.000054 0.000003 -0.000092 3 C 0.021138 0.422424 -0.045986 0.003887 0.000109 0.021818 4 C -0.065948 -0.026816 0.003276 0.001522 0.008035 -0.055315 5 C -0.005472 -0.056330 0.001213 0.002746 -0.037697 0.248184 6 C 0.486388 -0.021597 0.005247 -0.037057 0.350460 -0.081983 7 C 4.902784 0.491950 -0.037595 0.357238 -0.049248 0.016424 8 C 0.491950 5.135165 0.349365 -0.040367 0.006405 -0.001291 9 H -0.037595 0.349365 0.593429 -0.007386 -0.000247 0.000026 10 H 0.357238 -0.040367 -0.007386 0.593950 -0.005611 -0.000314 11 H -0.049248 0.006405 -0.000247 -0.005611 0.560469 -0.019240 12 C 0.016424 -0.001291 0.000026 -0.000314 -0.019240 5.067406 13 N 0.001732 0.000007 0.000000 0.000014 0.021362 0.536462 14 C 0.000099 -0.000006 0.000000 0.000000 0.000025 -0.059625 15 C -0.000075 -0.000003 0.000000 0.000000 -0.000569 -0.005741 16 C 0.000002 0.000000 0.000000 0.000000 0.000084 0.000949 17 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000161 18 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000054 19 C 0.000004 0.000000 0.000000 0.000000 0.000102 -0.011625 20 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.001316 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000029 27 H 0.000184 0.000001 0.000000 0.000002 0.003925 0.000080 28 H 0.000025 -0.000113 0.000000 0.000005 0.000716 0.357931 29 O -0.000427 0.007728 -0.000067 0.000002 -0.000042 -0.005771 30 H -0.000179 0.001946 -0.000003 0.000000 0.000007 -0.000212 31 H 0.000003 0.000083 -0.000067 0.000000 0.000000 0.000000 32 H -0.000077 0.003947 0.001766 0.000004 0.000000 0.000000 33 H -0.000254 0.006100 0.001487 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000367 0.000007 0.000006 0.000000 0.000000 0.000000 4 C 0.006088 0.000247 -0.000198 -0.000001 0.000000 0.000000 5 C -0.079354 -0.004711 -0.000599 -0.000313 0.000000 0.000074 6 C -0.005203 -0.001518 0.001211 0.000028 0.000000 -0.000005 7 C 0.001732 0.000099 -0.000075 0.000002 0.000000 0.000000 8 C 0.000007 -0.000006 -0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.021362 0.000025 -0.000569 0.000084 0.000001 -0.000006 12 C 0.536462 -0.059625 -0.005741 0.000949 0.000161 0.000054 13 N 7.021407 0.284842 -0.087689 0.009087 0.001323 0.013875 14 C 0.284842 4.465994 0.574330 -0.010048 -0.031021 -0.001886 15 C -0.087689 0.574330 5.038515 0.479716 -0.032085 -0.067004 16 C 0.009087 -0.010048 0.479716 4.995638 0.570607 -0.014364 17 C 0.001323 -0.031021 -0.032085 0.570607 4.564749 0.587546 18 C 0.013875 -0.001886 -0.067004 -0.014364 0.587546 5.000136 19 C -0.117515 0.551276 -0.072850 -0.066252 -0.038082 0.448971 20 H -0.009988 -0.045242 0.007186 0.001033 0.004514 -0.043263 21 H -0.000345 0.003484 0.000990 0.007857 -0.047994 0.338741 22 C -0.000002 0.000382 0.009630 -0.076421 0.339413 -0.066942 23 H 0.000000 0.000008 -0.000212 0.002928 -0.028826 -0.001681 24 H 0.000000 0.000015 0.000098 -0.001987 -0.029471 0.002036 25 H 0.000000 0.000089 -0.000186 -0.001770 -0.028229 -0.001276 26 H -0.000227 0.004187 -0.041380 0.345986 -0.050790 0.007338 27 H -0.007551 -0.037220 0.338432 -0.044784 0.004412 0.000781 28 H -0.104126 0.007236 0.000837 0.000166 -0.000040 -0.000961 29 O 0.000319 -0.000001 -0.000003 0.000000 0.000000 0.000000 30 H 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000010 -0.000005 0.000000 0.000000 0.000000 0.000000 5 C -0.000391 0.000059 0.000000 0.000000 0.000000 0.000000 6 C 0.000134 0.000006 0.000000 0.000000 0.000000 0.000000 7 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000102 0.000001 0.000000 0.000000 0.000000 0.000000 12 C -0.011625 0.001316 -0.000008 -0.000001 0.000000 0.000000 13 N -0.117515 -0.009988 -0.000345 -0.000002 0.000000 0.000000 14 C 0.551276 -0.045242 0.003484 0.000382 0.000008 0.000015 15 C -0.072850 0.007186 0.000990 0.009630 -0.000212 0.000098 16 C -0.066252 0.001033 0.007857 -0.076421 0.002928 -0.001987 17 C -0.038082 0.004514 -0.047994 0.339413 -0.028826 -0.029471 18 C 0.448971 -0.043263 0.338741 -0.066942 -0.001681 0.002036 19 C 5.122711 0.349685 -0.038787 0.010378 0.000176 -0.000200 20 H 0.349685 0.631690 -0.007484 -0.000256 -0.000010 0.000004 21 H -0.038787 -0.007484 0.646695 -0.013290 0.006513 0.000110 22 C 0.010378 -0.000256 -0.013290 5.260660 0.360245 0.360505 23 H 0.000176 -0.000010 0.006513 0.360245 0.574373 -0.028600 24 H -0.000200 0.000004 0.000110 0.360505 -0.028600 0.579076 25 H -0.000307 0.000003 0.000526 0.357031 -0.029262 -0.030988 26 H 0.001046 0.000030 -0.000263 -0.012504 0.000066 0.004902 27 H 0.008525 -0.000225 0.000031 -0.000250 0.000004 -0.000006 28 H 0.009871 0.001745 0.000020 0.000000 0.000000 0.000000 29 O -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000253 -0.001157 2 O 0.000000 0.000000 0.000000 0.000007 -0.011953 0.027567 3 C 0.000000 0.000000 -0.000008 0.000339 -0.092669 -0.016379 4 C 0.000000 0.000000 0.000045 -0.013221 0.332625 -0.032645 5 C 0.000000 0.000004 0.000026 -0.094429 -0.074188 0.004924 6 C 0.000000 0.000001 0.001301 0.013183 0.005944 0.000056 7 C 0.000000 0.000000 0.000184 0.000025 -0.000427 -0.000179 8 C 0.000000 0.000000 0.000001 -0.000113 0.007728 0.001946 9 H 0.000000 0.000000 0.000000 0.000000 -0.000067 -0.000003 10 H 0.000000 0.000000 0.000002 0.000005 0.000002 0.000000 11 H 0.000000 -0.000005 0.003925 0.000716 -0.000042 0.000007 12 C 0.000000 -0.000029 0.000080 0.357931 -0.005771 -0.000212 13 N 0.000000 -0.000227 -0.007551 -0.104126 0.000319 0.000001 14 C 0.000089 0.004187 -0.037220 0.007236 -0.000001 0.000001 15 C -0.000186 -0.041380 0.338432 0.000837 -0.000003 0.000000 16 C -0.001770 0.345986 -0.044784 0.000166 0.000000 0.000000 17 C -0.028229 -0.050790 0.004412 -0.000040 0.000000 0.000000 18 C -0.001276 0.007338 0.000781 -0.000961 0.000000 0.000000 19 C -0.000307 0.001046 0.008525 0.009871 -0.000002 0.000000 20 H 0.000003 0.000030 -0.000225 0.001745 0.000000 0.000000 21 H 0.000526 -0.000263 0.000031 0.000020 0.000000 0.000000 22 C 0.357031 -0.012504 -0.000250 0.000000 0.000000 0.000000 23 H -0.029262 0.000066 0.000004 0.000000 0.000000 0.000000 24 H -0.030988 0.004902 -0.000006 0.000000 0.000000 0.000000 25 H 0.581510 0.001213 0.000001 0.000000 0.000000 0.000000 26 H 0.001213 0.643072 -0.007670 -0.000001 0.000000 0.000000 27 H 0.000001 -0.007670 0.634729 0.000136 0.000000 0.000000 28 H 0.000000 -0.000001 0.000136 0.686054 0.007313 0.000023 29 O 0.000000 0.000000 0.000000 0.007313 8.240154 0.247008 30 H 0.000000 0.000000 0.000000 0.000023 0.247008 0.339937 31 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000147 32 H 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000114 33 H 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000091 31 32 33 1 C 0.381195 0.366193 0.362938 2 O -0.031276 -0.037066 -0.037390 3 C 0.002721 -0.005386 -0.003797 4 C 0.000113 -0.000448 -0.000131 5 C 0.000004 0.000002 -0.000025 6 C 0.000000 -0.000006 -0.000009 7 C 0.000003 -0.000077 -0.000254 8 C 0.000083 0.003947 0.006100 9 H -0.000067 0.001766 0.001487 10 H 0.000000 0.000004 0.000003 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000006 -0.000017 -0.000017 30 H -0.000147 0.000114 0.000091 31 H 0.538519 -0.033264 -0.030527 32 H -0.033264 0.588599 -0.041981 33 H -0.030527 -0.041981 0.585625 Mulliken charges: 1 1 C -0.212368 2 O -0.556347 3 C 0.368866 4 C 0.233651 5 C 0.217808 6 C -0.202648 7 C -0.123780 8 C -0.197711 9 H 0.137881 10 H 0.131425 11 H 0.160960 12 C -0.009568 13 N -0.484150 14 C 0.299053 15 C -0.142360 16 C -0.198140 17 C 0.213812 18 C -0.202166 19 C -0.156877 20 H 0.109202 21 H 0.103202 22 C -0.528578 23 H 0.144279 24 H 0.144507 25 H 0.151646 26 H 0.105023 27 H 0.105097 28 H 0.127284 29 O -0.656192 30 H 0.429045 31 H 0.172637 32 H 0.157619 33 H 0.157888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275776 2 O -0.556347 3 C 0.368866 4 C 0.233651 5 C 0.217808 6 C -0.041689 7 C 0.007646 8 C -0.059830 12 C 0.117716 13 N -0.484150 14 C 0.299053 15 C -0.037262 16 C -0.093118 17 C 0.213812 18 C -0.098963 19 C -0.047675 22 C -0.088146 29 O -0.227147 Electronic spatial extent (au): = 6437.6459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7307 Y= 0.4686 Z= 2.0495 Tot= 6.1041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3426 YY= -98.5298 ZZ= -105.5091 XY= 2.3037 XZ= 4.3723 YZ= 0.9914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1179 YY= -3.0693 ZZ= -10.0486 XY= 2.3037 XZ= 4.3723 YZ= 0.9914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 176.2113 YYY= -8.2622 ZZZ= 12.2617 XYY= 21.1327 XXY= -9.6519 XXZ= 45.5672 XZZ= 21.5459 YZZ= -7.7994 YYZ= 1.4092 XYZ= -10.1115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.1941 YYYY= -755.7599 ZZZZ= -565.3602 XXXY= -5.3237 XXXZ= 203.3077 YYYX= -35.1164 YYYZ= -14.7429 ZZZX= 33.7754 ZZZY= 4.5561 XXYY= -1275.0345 XXZZ= -1280.5650 YYZZ= -223.8384 XXYZ= -1.1657 YYXZ= 17.1380 ZZXY= -21.0072 N-N= 1.227607758406D+03 E-N=-4.283578126360D+03 KE= 7.806938371652D+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 -0.002943281 -0.000202440 -0.011333515 2 8 -0.009687209 -0.001559627 0.012432786 3 6 -0.026306392 -0.000438883 -0.041336286 4 6 -0.070494939 -0.006361069 0.010618250 5 6 -0.006286622 0.026909151 -0.013435121 6 6 0.075824981 0.002243439 0.011029564 7 6 0.064075217 0.007380226 -0.018408926 8 6 -0.004244569 0.012067749 -0.075702637 9 1 -0.005540576 -0.001870168 0.008672896 10 1 -0.010312802 -0.001233686 0.004650348 11 1 -0.015539503 -0.000570645 0.001351787 12 6 -0.041151938 0.002368738 0.094260029 13 7 0.020424667 0.103419341 -0.106434207 14 6 0.006304787 -0.039231843 0.075399345 15 6 0.040146086 -0.004269036 -0.060036959 16 6 0.038950553 -0.038584839 -0.031421748 17 6 0.009501115 -0.056353792 0.029826835 18 6 -0.027630805 -0.009805846 0.059253697 19 6 -0.039572143 0.023822360 0.048439125 20 1 0.007084875 -0.004561726 -0.006836922 21 1 0.003430142 0.000465557 -0.007444554 22 6 0.002397309 -0.010065431 0.005256948 23 1 0.008964743 0.004191050 -0.006174078 24 1 0.001592168 0.008093180 0.008043512 25 1 -0.008385592 -0.005294358 -0.003460702 26 1 -0.005535590 0.004978012 0.003213396 27 1 -0.005851034 0.001223466 0.009789646 28 1 -0.010228244 -0.019067129 -0.015006009 29 8 0.001508343 0.000437303 0.009924468 30 1 0.001688862 0.000559610 -0.004506496 31 1 0.012705986 0.001321786 0.007960848 32 1 -0.001399005 -0.011989767 0.000421480 33 1 -0.003489588 0.011979317 0.000993200 ------------------------------------------------------------------- Cartesian Forces: Max 0.106434207 RMS 0.030213688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171963661 RMS 0.025561176 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00628 0.01510 0.01924 0.02001 0.02150 Eigenvalues --- 0.02613 0.02634 0.02733 0.02772 0.02772 Eigenvalues --- 0.02802 0.02824 0.02829 0.02832 0.02835 Eigenvalues --- 0.02837 0.02838 0.02840 0.02843 0.02854 Eigenvalues --- 0.02872 0.02894 0.02943 0.02982 0.03456 Eigenvalues --- 0.03458 0.07075 0.07220 0.10185 0.10656 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22001 0.22085 0.22971 0.23459 Eigenvalues --- 0.23999 0.24913 0.24988 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.31311 Eigenvalues --- 0.31985 0.32032 0.32088 0.32153 0.32185 Eigenvalues --- 0.32196 0.33185 0.33197 0.33200 0.33241 Eigenvalues --- 0.33258 0.33300 0.33338 0.33525 0.43420 Eigenvalues --- 0.49542 0.49720 0.49803 0.49838 0.50300 Eigenvalues --- 0.51881 0.53351 0.54829 0.55375 0.55922 Eigenvalues --- 0.56201 0.56232 0.56246 0.56388 0.56653 Eigenvalues --- 0.57165 0.77385 0.77443 RFO step: Lambda=-1.53171926D-01 EMin= 6.28467113D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.21275490 RMS(Int)= 0.00268068 Iteration 2 RMS(Cart)= 0.00868124 RMS(Int)= 0.00003026 Iteration 3 RMS(Cart)= 0.00004635 RMS(Int)= 0.00002688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67154 0.00196 0.00000 0.00223 0.00223 2.67377 R2 2.10785 -0.01459 0.00000 -0.02056 -0.02056 2.08730 R3 2.10682 -0.01103 0.00000 -0.01552 -0.01552 2.09130 R4 2.10872 -0.01155 0.00000 -0.01630 -0.01630 2.09242 R5 2.60149 -0.00093 0.00000 -0.00096 -0.00096 2.60053 R6 2.55641 0.05637 0.00000 0.05349 0.05349 2.60990 R7 2.54477 0.05197 0.00000 0.04835 0.04833 2.59310 R8 2.55451 0.06633 0.00000 0.06328 0.06331 2.61781 R9 2.58013 -0.00059 0.00000 -0.00059 -0.00059 2.57954 R10 2.54176 0.07339 0.00000 0.06904 0.06906 2.61082 R11 2.54800 0.10157 0.00000 0.09588 0.09588 2.64389 R12 2.53015 0.05652 0.00000 0.05225 0.05225 2.58239 R13 2.08601 -0.01278 0.00000 -0.01755 -0.01755 2.06846 R14 2.53117 0.06886 0.00000 0.06323 0.06321 2.59438 R15 2.08728 -0.01136 0.00000 -0.01563 -0.01563 2.07165 R16 2.08139 -0.00927 0.00000 -0.01266 -0.01266 2.06873 R17 2.39357 0.05241 0.00000 0.03773 0.03773 2.43130 R18 2.08631 0.00405 0.00000 0.00556 0.00556 2.09188 R19 2.39324 0.17196 0.00000 0.12371 0.12371 2.51695 R20 2.53978 0.07362 0.00000 0.06912 0.06918 2.60896 R21 2.54112 0.07818 0.00000 0.07357 0.07363 2.61474 R22 2.53656 0.05936 0.00000 0.05497 0.05497 2.59153 R23 2.08701 -0.01090 0.00000 -0.01500 -0.01500 2.07202 R24 2.54042 0.06261 0.00000 0.05780 0.05775 2.59817 R25 2.08463 -0.00809 0.00000 -0.01110 -0.01110 2.07353 R26 2.54089 0.05962 0.00000 0.05509 0.05504 2.59593 R27 2.85423 0.00533 0.00000 0.00763 0.00763 2.86186 R28 2.53733 0.06008 0.00000 0.05578 0.05578 2.59311 R29 2.08527 -0.00813 0.00000 -0.01116 -0.01116 2.07411 R30 2.08708 -0.01038 0.00000 -0.01428 -0.01428 2.07280 R31 2.10487 -0.01149 0.00000 -0.01614 -0.01614 2.08872 R32 2.10564 -0.01123 0.00000 -0.01579 -0.01579 2.08986 R33 2.10507 -0.00942 0.00000 -0.01324 -0.01324 2.09183 R34 1.83327 0.00194 0.00000 0.00189 0.00189 1.83516 A1 1.87888 -0.00629 0.00000 -0.01318 -0.01315 1.86573 A2 1.92493 0.00489 0.00000 0.01028 0.01029 1.93522 A3 1.92502 0.00423 0.00000 0.00891 0.00891 1.93394 A4 1.88701 0.00134 0.00000 0.00307 0.00310 1.89011 A5 1.88938 0.00179 0.00000 0.00408 0.00411 1.89349 A6 1.95621 -0.00615 0.00000 -0.01352 -0.01353 1.94268 A7 2.08223 -0.00305 0.00000 -0.00505 -0.00505 2.07719 A8 2.05594 -0.01830 0.00000 -0.02951 -0.02950 2.02644 A9 2.16753 0.00824 0.00000 0.01443 0.01444 2.18197 A10 2.05933 0.01009 0.00000 0.01521 0.01518 2.07452 A11 2.11187 -0.00012 0.00000 -0.00088 -0.00086 2.11101 A12 2.06374 0.00390 0.00000 0.00680 0.00679 2.07053 A13 2.10754 -0.00378 0.00000 -0.00592 -0.00593 2.10162 A14 2.08359 -0.00782 0.00000 -0.01210 -0.01206 2.07153 A15 2.10147 0.00111 0.00000 0.00141 0.00139 2.10285 A16 2.09813 0.00671 0.00000 0.01068 0.01065 2.10878 A17 2.10003 0.00257 0.00000 0.00626 0.00629 2.10631 A18 2.12508 -0.01060 0.00000 -0.02300 -0.02301 2.10207 A19 2.05807 0.00804 0.00000 0.01673 0.01672 2.07479 A20 2.08887 0.00171 0.00000 0.00386 0.00384 2.09271 A21 2.09850 -0.00012 0.00000 -0.00037 -0.00036 2.09814 A22 2.09580 -0.00159 0.00000 -0.00349 -0.00348 2.09232 A23 2.12261 -0.00643 0.00000 -0.01233 -0.01238 2.11023 A24 2.11893 -0.00183 0.00000 -0.00458 -0.00455 2.11438 A25 2.04164 0.00825 0.00000 0.01691 0.01693 2.05857 A26 2.21068 -0.00418 0.00000 -0.00748 -0.00748 2.20320 A27 2.10195 -0.01470 0.00000 -0.03204 -0.03204 2.06991 A28 1.97030 0.01889 0.00000 0.03953 0.03953 2.00982 A29 2.10380 0.05465 0.00000 0.09046 0.09046 2.19426 A30 2.10699 -0.00121 0.00000 -0.00279 -0.00285 2.10414 A31 2.10109 0.01711 0.00000 0.02753 0.02747 2.12857 A32 2.07506 -0.01590 0.00000 -0.02474 -0.02463 2.05043 A33 2.10053 0.00524 0.00000 0.00989 0.00994 2.11047 A34 2.10319 -0.00630 0.00000 -0.01279 -0.01282 2.09037 A35 2.07947 0.00106 0.00000 0.00290 0.00287 2.08234 A36 2.11359 0.00461 0.00000 0.00665 0.00659 2.12018 A37 2.08227 -0.00235 0.00000 -0.00341 -0.00338 2.07889 A38 2.08733 -0.00227 0.00000 -0.00324 -0.00322 2.08411 A39 2.06381 -0.00313 0.00000 -0.00757 -0.00768 2.05613 A40 2.10363 0.00199 0.00000 0.00450 0.00455 2.10818 A41 2.11570 0.00115 0.00000 0.00310 0.00315 2.11885 A42 2.11140 0.00208 0.00000 0.00234 0.00228 2.11368 A43 2.09065 -0.00211 0.00000 -0.00346 -0.00343 2.08722 A44 2.08114 0.00003 0.00000 0.00112 0.00114 2.08228 A45 2.10193 0.00709 0.00000 0.01342 0.01348 2.11541 A46 2.09920 -0.00682 0.00000 -0.01368 -0.01371 2.08549 A47 2.08205 -0.00027 0.00000 0.00026 0.00023 2.08229 A48 1.95470 -0.00139 0.00000 -0.00288 -0.00288 1.95183 A49 1.94095 0.00093 0.00000 0.00212 0.00212 1.94306 A50 1.91859 0.00608 0.00000 0.01273 0.01272 1.93131 A51 1.86498 0.00086 0.00000 0.00223 0.00223 1.86721 A52 1.88951 -0.00294 0.00000 -0.00652 -0.00651 1.88300 A53 1.89291 -0.00392 0.00000 -0.00851 -0.00852 1.88438 A54 1.90387 -0.00813 0.00000 -0.01733 -0.01733 1.88654 D1 3.05379 0.00003 0.00000 0.00002 0.00003 3.05381 D2 -1.17432 0.00066 0.00000 0.00170 0.00166 -1.17265 D3 0.99580 -0.00079 0.00000 -0.00210 -0.00207 0.99373 D4 -2.96065 -0.00148 0.00000 -0.00541 -0.00538 -2.96603 D5 0.15067 0.00012 0.00000 0.00015 0.00012 0.15079 D6 3.12268 0.00069 0.00000 0.00219 0.00212 3.12480 D7 -0.01117 0.00060 0.00000 0.00187 0.00181 -0.00936 D8 0.00945 -0.00082 0.00000 -0.00306 -0.00308 0.00637 D9 -3.12440 -0.00091 0.00000 -0.00338 -0.00339 -3.12779 D10 -3.12453 -0.00072 0.00000 -0.00317 -0.00325 -3.12777 D11 0.01839 -0.00071 0.00000 -0.00302 -0.00308 0.01531 D12 -0.01327 0.00043 0.00000 0.00168 0.00168 -0.01158 D13 3.12965 0.00044 0.00000 0.00182 0.00185 3.13150 D14 0.00006 0.00067 0.00000 0.00238 0.00236 0.00242 D15 -3.14043 0.00195 0.00000 0.00719 0.00716 -3.13328 D16 3.13372 0.00080 0.00000 0.00276 0.00274 3.13645 D17 -0.00678 0.00208 0.00000 0.00757 0.00753 0.00075 D18 0.02776 0.00023 0.00000 0.00084 0.00083 0.02860 D19 -3.10611 0.00012 0.00000 0.00050 0.00050 -3.10561 D20 -0.00620 -0.00001 0.00000 -0.00006 -0.00006 -0.00627 D21 3.14096 -0.00018 0.00000 -0.00060 -0.00059 3.14037 D22 3.13429 -0.00129 0.00000 -0.00486 -0.00488 3.12942 D23 -0.00173 -0.00146 0.00000 -0.00540 -0.00540 -0.00714 D24 3.13769 -0.00041 0.00000 -0.00144 -0.00147 3.13622 D25 -0.02992 -0.00021 0.00000 -0.00088 -0.00090 -0.03083 D26 -0.00280 0.00089 0.00000 0.00342 0.00344 0.00065 D27 3.11278 0.00110 0.00000 0.00398 0.00401 3.11678 D28 0.00257 -0.00039 0.00000 -0.00135 -0.00134 0.00122 D29 -3.13231 -0.00022 0.00000 -0.00082 -0.00082 -3.13313 D30 3.13880 -0.00028 0.00000 -0.00096 -0.00095 3.13785 D31 0.00393 -0.00011 0.00000 -0.00043 -0.00043 0.00350 D32 0.00742 0.00014 0.00000 0.00047 0.00047 0.00789 D33 -3.13543 0.00012 0.00000 0.00032 0.00030 -3.13514 D34 -3.14088 -0.00002 0.00000 -0.00005 -0.00004 -3.14091 D35 -0.00055 -0.00004 0.00000 -0.00020 -0.00021 -0.00076 D36 -1.99664 -0.03885 0.00000 -0.13789 -0.13789 -2.13453 D37 1.16931 -0.03864 0.00000 -0.13755 -0.13755 1.03176 D38 1.57992 -0.00250 0.00000 -0.00897 -0.00897 1.57094 D39 -1.57217 -0.00277 0.00000 -0.00978 -0.00978 -1.58195 D40 -3.14089 0.00068 0.00000 0.00236 0.00237 -3.13852 D41 0.00006 0.00018 0.00000 0.00060 0.00061 0.00067 D42 0.01104 0.00075 0.00000 0.00285 0.00284 0.01388 D43 -3.13120 0.00025 0.00000 0.00109 0.00108 -3.13012 D44 3.14015 0.00000 0.00000 -0.00006 -0.00006 3.14009 D45 0.00018 -0.00019 0.00000 -0.00076 -0.00076 -0.00057 D46 -0.01175 -0.00018 0.00000 -0.00074 -0.00073 -0.01248 D47 3.13148 -0.00037 0.00000 -0.00143 -0.00142 3.13005 D48 -0.00334 -0.00104 0.00000 -0.00370 -0.00372 -0.00706 D49 3.13983 -0.00042 0.00000 -0.00145 -0.00147 3.13836 D50 3.13890 -0.00055 0.00000 -0.00196 -0.00196 3.13693 D51 -0.00112 0.00007 0.00000 0.00029 0.00029 -0.00083 D52 -0.00376 0.00056 0.00000 0.00207 0.00206 -0.00170 D53 3.12751 0.00133 0.00000 0.00496 0.00495 3.13246 D54 3.13625 -0.00006 0.00000 -0.00019 -0.00020 3.13606 D55 -0.01566 0.00071 0.00000 0.00271 0.00270 -0.01297 D56 0.00305 0.00002 0.00000 0.00009 0.00009 0.00314 D57 -3.13654 -0.00004 0.00000 -0.00017 -0.00017 -3.13671 D58 -3.12814 -0.00076 0.00000 -0.00283 -0.00283 -3.13097 D59 0.01545 -0.00081 0.00000 -0.00310 -0.00309 0.01236 D60 -2.73646 -0.00083 0.00000 -0.00281 -0.00282 -2.73928 D61 -0.65106 -0.00004 0.00000 -0.00046 -0.00047 -0.65154 D62 1.44549 -0.00034 0.00000 -0.00135 -0.00135 1.44414 D63 0.39450 -0.00006 0.00000 0.00011 0.00012 0.39462 D64 2.47989 0.00072 0.00000 0.00246 0.00246 2.48235 D65 -1.70674 0.00042 0.00000 0.00157 0.00159 -1.70515 D66 0.00475 -0.00014 0.00000 -0.00064 -0.00063 0.00412 D67 -3.13845 0.00004 0.00000 0.00004 0.00005 -3.13840 D68 -3.13883 -0.00008 0.00000 -0.00038 -0.00038 -3.13921 D69 0.00115 0.00010 0.00000 0.00030 0.00030 0.00145 Item Value Threshold Converged? Maximum Force 0.171964 0.000450 NO RMS Force 0.025561 0.000300 NO Maximum Displacement 0.746168 0.001800 NO RMS Displacement 0.217511 0.001200 NO Predicted change in Energy=-7.792237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083738 0.212583 -0.144603 2 8 0 -0.066450 0.118407 1.267054 3 6 0 1.144723 0.103147 1.920198 4 6 0 1.105669 -0.205099 3.265896 5 6 0 2.268324 -0.268220 4.016408 6 6 0 3.474722 -0.013293 3.393196 7 6 0 3.521505 0.287939 2.061088 8 6 0 2.360607 0.340542 1.330087 9 1 0 2.435805 0.578730 0.264239 10 1 0 4.483736 0.481105 1.572614 11 1 0 4.410773 -0.054159 3.959098 12 6 0 2.218314 -0.591119 5.376803 13 7 0 3.224181 -0.685910 6.173393 14 6 0 3.556257 -1.763823 6.881790 15 6 0 4.407767 -2.714652 6.355564 16 6 0 4.751776 -3.829046 7.076991 17 6 0 4.271531 -4.037778 8.348260 18 6 0 3.432069 -3.089262 8.879949 19 6 0 3.081262 -1.972058 8.164576 20 1 0 2.411292 -1.231969 8.619053 21 1 0 3.035262 -3.224172 9.894350 22 6 0 4.652253 -5.279879 9.126551 23 1 0 3.912106 -5.515099 9.913032 24 1 0 4.714408 -6.164934 8.466371 25 1 0 5.636955 -5.148234 9.614777 26 1 0 5.428437 -4.567352 6.628632 27 1 0 4.815054 -2.581795 5.346258 28 1 0 1.229994 -0.764985 5.844119 29 8 0 -0.104845 -0.456448 3.844516 30 1 0 -0.786738 -0.395723 3.155738 31 1 0 -1.137905 0.116020 -0.459939 32 1 0 0.289817 1.199277 -0.478683 33 1 0 0.496311 -0.612818 -0.600989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414901 0.000000 3 C 2.405098 1.376144 0.000000 4 C 3.636021 2.339635 1.381102 0.000000 5 C 4.803892 3.627616 2.407174 1.385287 0.000000 6 C 5.022916 4.132521 2.759017 2.380211 1.381585 7 C 4.227118 3.678675 2.388114 2.744251 2.388107 8 C 2.857605 2.438017 1.372211 2.370643 2.755980 9 H 2.578626 2.734743 2.152969 3.375440 3.850214 10 H 4.886998 4.574834 3.378265 3.840496 3.382553 11 H 6.091973 5.227084 3.853432 3.380388 2.153879 12 C 6.035835 4.755377 3.685474 2.417212 1.399085 13 N 7.187955 5.962159 4.799627 3.629437 2.395978 14 C 8.156344 6.942050 5.823956 4.637854 3.479370 15 C 8.425823 7.344234 6.185460 5.171823 4.004235 16 C 9.584800 8.517809 7.420613 6.399338 5.311703 17 C 10.448094 9.286304 8.261003 7.109327 6.081723 18 C 10.232577 8.971341 7.991343 6.726673 5.741656 19 C 9.156000 7.864728 6.859221 5.569755 4.557546 20 H 9.225702 7.874936 6.947042 5.604945 4.704636 21 H 11.059839 9.758263 8.844902 7.534888 6.623900 22 C 11.770771 10.638579 9.654598 8.525194 7.544098 23 H 12.244556 11.059758 10.154235 8.958605 8.062378 24 H 11.740690 10.684903 9.740836 8.694111 7.781821 25 H 12.518394 11.399598 10.342326 9.234469 8.154996 26 H 9.955329 8.994257 7.895133 7.001683 5.940755 27 H 7.871230 6.910867 5.693692 4.871973 3.688762 28 H 6.208569 4.838458 4.019712 2.641243 2.159961 29 O 4.044888 2.641069 2.361687 1.365036 2.386820 30 H 3.428775 2.085731 2.346481 1.905172 3.176542 31 H 1.104550 2.032369 3.297819 4.361031 5.638060 32 H 1.106669 2.083940 2.772544 4.081637 5.125806 33 H 1.107262 2.083500 2.699894 3.935778 4.957735 6 7 8 9 10 6 C 0.000000 7 C 1.366544 0.000000 8 C 2.371259 1.372884 0.000000 9 H 3.349659 2.119426 1.094724 0.000000 10 H 2.139406 1.096269 2.141553 2.432159 0.000000 11 H 1.094580 2.123740 3.357181 4.237102 2.446862 12 C 2.418086 3.669471 4.155015 5.249205 4.555617 13 N 2.871354 4.236489 5.025632 6.094174 4.910760 14 C 3.904009 5.239285 6.056347 7.108794 5.838430 15 C 4.116252 5.314465 6.227398 7.199947 5.752846 16 C 5.455381 6.604728 7.492000 8.438353 6.996243 17 C 6.433043 7.668306 8.489763 9.488595 8.147067 18 C 6.290299 7.609886 8.361340 9.416856 8.200650 19 C 5.172778 6.523340 7.251048 8.326972 7.172091 20 H 5.470433 6.822728 7.456835 8.548810 7.542012 21 H 7.264150 8.598335 9.301019 10.371136 9.223798 22 C 7.873682 9.066420 9.880568 10.852489 9.501542 23 H 8.542215 9.771431 10.505362 11.507104 10.288041 24 H 8.069486 9.170074 9.939223 10.860203 9.578461 25 H 8.351703 9.543864 10.464091 11.422699 9.884116 26 H 5.918150 6.933449 7.846884 8.714558 7.207128 27 H 3.494015 4.549834 5.540216 6.440237 4.871500 28 H 3.407472 4.546537 4.782987 5.864692 5.512288 29 O 3.635021 4.109154 3.610541 4.510530 5.205345 30 H 4.285170 4.497401 3.712260 4.437918 5.572522 31 H 6.011631 5.300494 3.936266 3.675587 5.988940 32 H 5.158042 4.210081 2.880495 2.354204 4.723616 33 H 5.018354 4.129142 2.848430 2.435168 4.671271 11 12 13 14 15 11 H 0.000000 12 C 2.665537 0.000000 13 N 2.590407 1.286589 0.000000 14 C 3.492174 2.330303 1.331915 0.000000 15 C 3.580681 3.203291 2.355813 1.380602 0.000000 16 C 4.907883 4.448960 3.609618 2.394268 1.371377 17 C 5.929026 4.992466 4.130619 2.798754 2.395843 18 C 5.863829 4.470566 3.625571 2.401010 2.732187 19 C 4.809571 3.228522 2.374745 1.383662 2.362961 20 H 5.205799 3.310607 2.634431 2.147532 3.362685 21 H 6.867914 5.292317 4.508214 3.388152 3.829673 22 C 7.353165 6.478360 5.644917 4.313098 3.783984 23 H 8.094434 6.905932 6.146480 4.836024 4.554533 24 H 7.599295 6.844219 6.123580 4.818920 4.056351 25 H 7.709723 7.100341 6.130004 4.822112 4.249200 26 H 5.341439 5.261407 4.486823 3.380670 2.132799 27 H 2.911460 3.272122 2.609485 2.147443 1.096463 28 H 3.765094 1.106973 2.022735 2.736043 3.763112 29 O 4.534950 2.786235 4.069243 4.933349 5.636356 30 H 5.270311 3.741877 5.027716 5.883602 6.526807 31 H 7.095398 6.769919 7.979472 8.914592 9.231374 32 H 6.184439 6.419605 7.510961 8.580569 8.887254 33 H 6.035686 6.220913 7.303346 8.165786 8.252928 16 17 18 19 20 16 C 0.000000 17 C 1.374892 0.000000 18 C 2.353628 1.373708 0.000000 19 C 2.724309 2.391167 1.372213 0.000000 20 H 3.821077 3.377333 2.135319 1.096878 0.000000 21 H 3.354073 2.140260 1.097573 2.135891 2.446343 22 C 2.513069 1.514431 2.519616 3.786171 4.654571 23 H 3.404548 2.181783 2.679997 4.037393 4.719324 24 H 2.718114 2.175979 3.357857 4.509818 5.446265 25 H 2.994020 2.168309 3.104974 4.326979 5.170445 26 H 1.097266 2.139159 3.352412 3.821505 4.918305 27 H 2.134263 3.380432 3.828465 3.364629 4.279170 28 H 4.828187 5.121800 4.412217 3.204487 3.051851 29 O 6.738700 7.229267 6.693061 5.577748 5.452393 30 H 7.605201 8.112517 7.603952 6.521865 6.385493 31 H 10.346845 11.140036 10.880809 9.825665 9.840832 32 H 10.113423 11.008893 10.763332 9.620575 9.653001 33 H 9.349037 10.299111 10.229352 9.239298 9.437143 21 22 23 24 25 21 H 0.000000 22 C 2.725822 0.000000 23 H 2.453069 1.105304 0.000000 24 H 3.675152 1.105904 1.777302 0.000000 25 H 3.247920 1.106948 1.788477 1.789862 0.000000 26 H 4.265716 2.711043 3.739621 2.537595 3.049256 27 H 4.925998 4.647234 5.502274 4.752276 5.048009 28 H 5.070598 6.547555 6.805392 6.940950 7.269940 29 O 7.356702 8.590423 8.862998 8.784848 9.395586 30 H 8.247224 9.438656 9.692687 9.578582 10.274697 31 H 11.652619 12.431511 12.837860 12.384626 13.232952 32 H 11.606214 12.380260 12.891531 12.402524 13.067545 33 H 11.109347 11.561935 12.093166 11.438328 12.302768 26 27 28 29 30 26 H 0.000000 27 H 2.441958 0.000000 28 H 5.718424 4.049854 0.000000 29 O 7.434248 5.565764 2.423924 0.000000 30 H 8.251781 6.399794 3.380970 0.971123 0.000000 31 H 10.737722 8.742302 6.791485 4.463549 3.668558 32 H 10.496350 8.288800 6.687308 4.646207 4.112422 33 H 9.603730 7.609084 6.488518 4.488691 3.975719 31 32 33 31 H 0.000000 32 H 1.792258 0.000000 33 H 1.794926 1.827918 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.681195 -0.319208 1.145617 2 8 0 4.495672 -0.890715 0.626136 3 6 0 3.501986 -0.059685 0.161649 4 6 0 2.293502 -0.661317 -0.129980 5 6 0 1.218132 0.083873 -0.585271 6 6 0 1.376479 1.446850 -0.746508 7 6 0 2.567890 2.049685 -0.455695 8 6 0 3.622099 1.297711 0.000365 9 1 0 4.559703 1.814329 0.229328 10 1 0 2.682634 3.132948 -0.578913 11 1 0 0.546083 2.062961 -1.105613 12 6 0 -0.004682 -0.534236 -0.868302 13 7 0 -1.071866 0.048318 -1.289087 14 6 0 -2.259293 0.026002 -0.686165 15 6 0 -2.593018 0.991144 0.242915 16 6 0 -3.812089 0.973236 0.870784 17 6 0 -4.747387 0.003903 0.595212 18 6 0 -4.423699 -0.952606 -0.336125 19 6 0 -3.205632 -0.943309 -0.967945 20 1 0 -2.979257 -1.719662 -1.709007 21 1 0 -5.150424 -1.737538 -0.581927 22 6 0 -6.084358 -0.007835 1.306459 23 1 0 -6.542631 -1.013655 1.303625 24 1 0 -5.979809 0.296524 2.364504 25 1 0 -6.792199 0.689681 0.818847 26 1 0 -4.045123 1.753194 1.606551 27 1 0 -1.875318 1.783441 0.486644 28 1 0 -0.083678 -1.631916 -0.748944 29 8 0 2.174237 -2.009472 0.047721 30 1 0 3.015802 -2.342901 0.399393 31 1 0 6.292324 -1.150498 1.539964 32 1 0 6.257199 0.187459 0.347980 33 1 0 5.451737 0.373661 1.978270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247296 0.1603948 0.1542596 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1195.8039816095 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.04D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.019166 0.002532 0.000682 Ang= -2.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.749595862 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0084 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 -0.003019077 0.000333040 -0.007467553 2 8 -0.004733850 -0.001675892 0.009406976 3 6 -0.006072126 -0.000072018 -0.021919829 4 6 -0.032981657 -0.004157668 0.008739330 5 6 -0.001176929 0.023441272 -0.008610464 6 6 0.033840257 0.001531794 0.002161444 7 6 0.027396042 0.003274641 -0.004119611 8 6 -0.002040826 0.008328420 -0.035510897 9 1 -0.003612839 -0.001601926 0.005332837 10 1 -0.006208939 -0.000978237 0.002566770 11 1 -0.009035427 -0.000894253 0.001850380 12 6 -0.016851931 -0.007457721 0.067289225 13 7 0.015797337 0.028889134 -0.078392511 14 6 -0.009039611 -0.009954282 0.048823071 15 6 0.017226509 -0.001642886 -0.028763182 16 6 0.015566346 -0.016361749 -0.013826282 17 6 0.004254345 -0.025292234 0.014861216 18 6 -0.010383335 -0.000346086 0.026212440 19 6 -0.015986175 0.014145681 0.018504656 20 1 0.003831634 -0.003033456 -0.004047848 21 1 0.001698317 0.000222815 -0.005205823 22 6 0.001152833 -0.003622521 0.002309977 23 1 0.004740000 0.002617669 -0.003624732 24 1 0.001404554 0.005068356 0.003764444 25 1 -0.004793623 -0.003201149 -0.001496420 26 1 -0.003724199 0.003478482 0.001625677 27 1 -0.003367570 0.001466200 0.005552532 28 1 -0.003394288 -0.014329466 -0.013660027 29 8 0.003117905 0.000551366 0.005120966 30 1 0.000555327 0.000538922 -0.003043132 31 1 0.007006838 0.000648107 0.004509657 32 1 0.000200243 -0.006880396 -0.000088336 33 1 -0.001366086 0.006966043 0.001145047 ------------------------------------------------------------------- Cartesian Forces: Max 0.078392511 RMS 0.016145166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.064549795 RMS 0.010803321 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.31D-02 DEPred=-7.79D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0739D+00 Trust test= 9.39D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01510 0.01918 0.02001 0.02150 Eigenvalues --- 0.02614 0.02635 0.02733 0.02771 0.02772 Eigenvalues --- 0.02801 0.02824 0.02830 0.02832 0.02836 Eigenvalues --- 0.02838 0.02838 0.02841 0.02843 0.02855 Eigenvalues --- 0.02873 0.02894 0.02947 0.02991 0.03458 Eigenvalues --- 0.03503 0.07063 0.07143 0.10106 0.10680 Eigenvalues --- 0.15911 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.21844 0.22001 0.22083 0.22977 0.23470 Eigenvalues --- 0.24081 0.24853 0.24953 0.24995 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25634 0.31321 Eigenvalues --- 0.31974 0.32021 0.32083 0.32145 0.32179 Eigenvalues --- 0.32193 0.33120 0.33191 0.33199 0.33240 Eigenvalues --- 0.33281 0.33290 0.33330 0.33514 0.43414 Eigenvalues --- 0.49701 0.49783 0.49998 0.50035 0.50547 Eigenvalues --- 0.51844 0.53340 0.54688 0.55179 0.55983 Eigenvalues --- 0.56192 0.56243 0.56382 0.56546 0.57137 Eigenvalues --- 0.60060 0.76309 0.83798 RFO step: Lambda=-4.71076140D-02 EMin= 6.28467093D-03 Quartic linear search produced a step of 1.03879. Iteration 1 RMS(Cart)= 0.23745513 RMS(Int)= 0.04901332 Iteration 2 RMS(Cart)= 0.16775691 RMS(Int)= 0.02623028 Iteration 3 RMS(Cart)= 0.16352384 RMS(Int)= 0.00536662 Iteration 4 RMS(Cart)= 0.02448940 RMS(Int)= 0.00023803 Iteration 5 RMS(Cart)= 0.00027313 RMS(Int)= 0.00022069 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67377 0.00194 0.00232 0.00425 0.00657 2.68034 R2 2.08730 -0.00803 -0.02135 -0.00907 -0.03043 2.05687 R3 2.09130 -0.00604 -0.01612 -0.00668 -0.02280 2.06850 R4 2.09242 -0.00638 -0.01693 -0.00729 -0.02422 2.06820 R5 2.60053 -0.00189 -0.00099 -0.00521 -0.00620 2.59433 R6 2.60990 0.02503 0.05557 -0.00237 0.05323 2.66314 R7 2.59310 0.02025 0.05021 -0.01088 0.03934 2.63244 R8 2.61781 0.02445 0.06576 -0.01971 0.04609 2.66390 R9 2.57954 -0.00258 -0.00061 -0.00788 -0.00849 2.57105 R10 2.61082 0.02921 0.07174 -0.01479 0.05694 2.66775 R11 2.64389 0.04567 0.09960 -0.00288 0.09673 2.74061 R12 2.58239 0.02200 0.05428 -0.01256 0.04168 2.62408 R13 2.06846 -0.00674 -0.01823 -0.00604 -0.02427 2.04418 R14 2.59438 0.02997 0.06566 -0.00485 0.06078 2.65515 R15 2.07165 -0.00677 -0.01623 -0.00935 -0.02558 2.04607 R16 2.06873 -0.00579 -0.01315 -0.00889 -0.02205 2.04668 R17 2.43130 0.00644 0.03919 -0.04294 -0.00375 2.42755 R18 2.09188 -0.00048 0.00578 -0.01143 -0.00564 2.08623 R19 2.51695 0.06455 0.12851 -0.03866 0.08985 2.60680 R20 2.60896 0.02756 0.07186 -0.02050 0.05140 2.66036 R21 2.61474 0.02760 0.07648 -0.02714 0.04939 2.66414 R22 2.59153 0.02259 0.05710 -0.01467 0.04243 2.63395 R23 2.07202 -0.00618 -0.01558 -0.00739 -0.02297 2.04905 R24 2.59817 0.02680 0.05999 -0.00534 0.05460 2.65277 R25 2.07353 -0.00530 -0.01153 -0.00908 -0.02060 2.05293 R26 2.59593 0.02574 0.05718 -0.00438 0.05275 2.64868 R27 2.86186 0.00041 0.00793 -0.01013 -0.00220 2.85966 R28 2.59311 0.02327 0.05794 -0.01367 0.04428 2.63738 R29 2.07411 -0.00545 -0.01159 -0.00976 -0.02135 2.05276 R30 2.07280 -0.00606 -0.01483 -0.00793 -0.02276 2.05004 R31 2.08872 -0.00631 -0.01677 -0.00701 -0.02377 2.06495 R32 2.08986 -0.00622 -0.01640 -0.00716 -0.02356 2.06629 R33 2.09183 -0.00530 -0.01375 -0.00643 -0.02018 2.07165 R34 1.83516 0.00180 0.00196 0.00305 0.00501 1.84017 A1 1.86573 -0.00334 -0.01366 -0.00622 -0.01979 1.84594 A2 1.93522 0.00234 0.01068 0.00281 0.01355 1.94877 A3 1.93394 0.00208 0.00926 0.00293 0.01224 1.94618 A4 1.89011 0.00135 0.00322 0.00941 0.01272 1.90283 A5 1.89349 0.00164 0.00427 0.01087 0.01523 1.90872 A6 1.94268 -0.00405 -0.01406 -0.01881 -0.03286 1.90983 A7 2.07719 -0.00299 -0.00524 -0.01117 -0.01641 2.06077 A8 2.02644 -0.01109 -0.03065 -0.02293 -0.05369 1.97275 A9 2.18197 0.00516 0.01500 0.01052 0.02540 2.20737 A10 2.07452 0.00596 0.01577 0.01282 0.02856 2.10307 A11 2.11101 -0.00159 -0.00089 -0.01053 -0.01135 2.09967 A12 2.07053 0.00271 0.00705 0.00725 0.01427 2.08480 A13 2.10162 -0.00112 -0.00616 0.00329 -0.00291 2.09870 A14 2.07153 -0.00197 -0.01252 0.00668 -0.00587 2.06566 A15 2.10285 -0.00029 0.00144 -0.00402 -0.00267 2.10018 A16 2.10878 0.00225 0.01107 -0.00274 0.00822 2.11701 A17 2.10631 0.00122 0.00653 0.00003 0.00653 2.11284 A18 2.10207 -0.00718 -0.02390 -0.02721 -0.05109 2.05098 A19 2.07479 0.00596 0.01737 0.02717 0.04455 2.11935 A20 2.09271 0.00119 0.00399 0.00445 0.00839 2.10109 A21 2.09814 -0.00003 -0.00037 0.00040 0.00005 2.09819 A22 2.09232 -0.00116 -0.00362 -0.00485 -0.00844 2.08388 A23 2.11023 -0.00481 -0.01286 -0.01340 -0.02627 2.08396 A24 2.11438 -0.00095 -0.00473 -0.00617 -0.01090 2.10349 A25 2.05857 0.00576 0.01759 0.01957 0.03716 2.09574 A26 2.20320 -0.00967 -0.00777 -0.05762 -0.06563 2.13757 A27 2.06991 -0.00704 -0.03329 -0.02079 -0.05428 2.01563 A28 2.00982 0.01667 0.04106 0.07760 0.11837 2.12820 A29 2.19426 0.02383 0.09397 0.00614 0.10012 2.29438 A30 2.10414 -0.00564 -0.00296 -0.03209 -0.03512 2.06902 A31 2.12857 0.00769 0.02854 0.00473 0.03318 2.16175 A32 2.05043 -0.00205 -0.02559 0.02721 0.00168 2.05211 A33 2.11047 0.00036 0.01033 -0.01407 -0.00372 2.10674 A34 2.09037 -0.00273 -0.01331 -0.00327 -0.01660 2.07377 A35 2.08234 0.00236 0.00299 0.01732 0.02028 2.10263 A36 2.12018 0.00153 0.00685 -0.00052 0.00625 2.12643 A37 2.07889 -0.00116 -0.00351 -0.00324 -0.00674 2.07215 A38 2.08411 -0.00038 -0.00334 0.00374 0.00042 2.08453 A39 2.05613 -0.00168 -0.00798 0.00094 -0.00717 2.04896 A40 2.10818 0.00123 0.00473 0.00092 0.00566 2.11384 A41 2.11885 0.00046 0.00327 -0.00178 0.00151 2.12037 A42 2.11368 0.00073 0.00237 0.00086 0.00318 2.11686 A43 2.08722 -0.00061 -0.00356 0.00120 -0.00234 2.08488 A44 2.08228 -0.00012 0.00119 -0.00205 -0.00084 2.08144 A45 2.11541 0.00111 0.01400 -0.01449 -0.00045 2.11496 A46 2.08549 -0.00249 -0.01424 0.00116 -0.01311 2.07238 A47 2.08229 0.00138 0.00024 0.01334 0.01355 2.09584 A48 1.95183 -0.00131 -0.00299 -0.00668 -0.00962 1.94220 A49 1.94306 0.00030 0.00220 0.00014 0.00233 1.94539 A50 1.93131 0.00357 0.01322 0.00987 0.02310 1.95441 A51 1.86721 0.00112 0.00232 0.00960 0.01193 1.87914 A52 1.88300 -0.00160 -0.00677 -0.00560 -0.01230 1.87069 A53 1.88438 -0.00227 -0.00885 -0.00766 -0.01655 1.86783 A54 1.88654 -0.00471 -0.01800 -0.01423 -0.03223 1.85431 D1 3.05381 0.00009 0.00003 0.00144 0.00147 3.05528 D2 -1.17265 0.00101 0.00173 0.01059 0.01224 -1.16041 D3 0.99373 -0.00104 -0.00215 -0.00953 -0.01162 0.98211 D4 -2.96603 -0.00136 -0.00559 -0.02524 -0.03059 -2.99662 D5 0.15079 -0.00010 0.00013 -0.00527 -0.00538 0.14542 D6 3.12480 0.00056 0.00220 0.00867 0.01030 3.13510 D7 -0.00936 0.00050 0.00188 0.00785 0.00920 -0.00016 D8 0.00637 -0.00063 -0.00320 -0.01001 -0.01328 -0.00690 D9 -3.12779 -0.00069 -0.00352 -0.01083 -0.01438 3.14102 D10 -3.12777 -0.00070 -0.00337 -0.01353 -0.01756 3.13785 D11 0.01531 -0.00067 -0.00320 -0.01259 -0.01631 -0.00101 D12 -0.01158 0.00037 0.00175 0.00648 0.00831 -0.00327 D13 3.13150 0.00040 0.00192 0.00742 0.00956 3.14105 D14 0.00242 0.00050 0.00245 0.00754 0.00981 0.01224 D15 -3.13328 0.00152 0.00743 0.02421 0.03141 -3.10187 D16 3.13645 0.00058 0.00284 0.00839 0.01099 -3.13574 D17 0.00075 0.00160 0.00782 0.02505 0.03259 0.03334 D18 0.02860 0.00014 0.00087 0.00210 0.00295 0.03154 D19 -3.10561 0.00008 0.00052 0.00135 0.00189 -3.10372 D20 -0.00627 -0.00006 -0.00007 -0.00131 -0.00142 -0.00769 D21 3.14037 -0.00003 -0.00061 0.00084 0.00022 3.14058 D22 3.12942 -0.00109 -0.00507 -0.01804 -0.02328 3.10614 D23 -0.00714 -0.00107 -0.00561 -0.01589 -0.02164 -0.02878 D24 3.13622 0.00103 -0.00152 0.02970 0.02741 -3.11955 D25 -0.03083 -0.00046 -0.00094 -0.00989 -0.01025 -0.04108 D26 0.00065 0.00209 0.00358 0.04670 0.04970 0.05035 D27 3.11678 0.00060 0.00416 0.00711 0.01204 3.12883 D28 0.00122 -0.00021 -0.00140 -0.00225 -0.00357 -0.00235 D29 -3.13313 -0.00014 -0.00086 -0.00207 -0.00291 -3.13605 D30 3.13785 -0.00027 -0.00099 -0.00452 -0.00555 3.13230 D31 0.00350 -0.00021 -0.00045 -0.00435 -0.00489 -0.00140 D32 0.00789 0.00003 0.00049 -0.00046 0.00000 0.00789 D33 -3.13514 -0.00001 0.00031 -0.00140 -0.00128 -3.13642 D34 -3.14091 -0.00003 -0.00004 -0.00061 -0.00062 -3.14153 D35 -0.00076 -0.00007 -0.00022 -0.00155 -0.00190 -0.00266 D36 -2.13453 -0.03312 -0.14324 -0.49630 -0.64079 -2.77532 D37 1.03176 -0.03138 -0.14288 -0.45671 -0.59834 0.43342 D38 1.57094 -0.00163 -0.00932 -0.01936 -0.02869 1.54226 D39 -1.58195 -0.00231 -0.01016 -0.03474 -0.04489 -1.62684 D40 -3.13852 0.00005 0.00246 -0.00446 -0.00171 -3.14023 D41 0.00067 -0.00036 0.00063 -0.01087 -0.00991 -0.00925 D42 0.01388 0.00063 0.00295 0.01037 0.01325 0.02713 D43 -3.13012 0.00023 0.00112 0.00396 0.00505 -3.12507 D44 3.14009 0.00062 -0.00006 0.01526 0.01548 -3.12762 D45 -0.00057 0.00036 -0.00078 0.01012 0.00962 0.00905 D46 -0.01248 -0.00006 -0.00076 -0.00003 -0.00081 -0.01329 D47 3.13005 -0.00032 -0.00148 -0.00518 -0.00667 3.12338 D48 -0.00706 -0.00088 -0.00387 -0.01420 -0.01804 -0.02510 D49 3.13836 -0.00042 -0.00153 -0.00733 -0.00890 3.12946 D50 3.13693 -0.00047 -0.00204 -0.00779 -0.00966 3.12727 D51 -0.00083 -0.00001 0.00030 -0.00092 -0.00052 -0.00135 D52 -0.00170 0.00049 0.00214 0.00737 0.00953 0.00784 D53 3.13246 0.00109 0.00515 0.01831 0.02346 -3.12727 D54 3.13606 0.00003 -0.00020 0.00047 0.00031 3.13637 D55 -0.01297 0.00063 0.00280 0.01141 0.01424 0.00127 D56 0.00314 0.00010 0.00009 0.00307 0.00314 0.00628 D57 -3.13671 -0.00011 -0.00018 -0.00193 -0.00207 -3.13878 D58 -3.13097 -0.00051 -0.00294 -0.00795 -0.01086 3.14135 D59 0.01236 -0.00072 -0.00321 -0.01295 -0.01607 -0.00371 D60 -2.73928 -0.00073 -0.00293 -0.01042 -0.01340 -2.75268 D61 -0.65154 0.00001 -0.00049 -0.00264 -0.00318 -0.65472 D62 1.44414 -0.00026 -0.00140 -0.00559 -0.00698 1.43716 D63 0.39462 -0.00012 0.00012 0.00092 0.00105 0.39567 D64 2.48235 0.00063 0.00256 0.00871 0.01127 2.49363 D65 -1.70515 0.00035 0.00165 0.00576 0.00748 -1.69767 D66 0.00412 -0.00030 -0.00066 -0.00687 -0.00746 -0.00334 D67 -3.13840 -0.00004 0.00005 -0.00174 -0.00153 -3.13994 D68 -3.13921 -0.00009 -0.00039 -0.00189 -0.00226 -3.14147 D69 0.00145 0.00016 0.00032 0.00324 0.00366 0.00512 Item Value Threshold Converged? Maximum Force 0.064550 0.000450 NO RMS Force 0.010803 0.000300 NO Maximum Displacement 1.846892 0.001800 NO RMS Displacement 0.538796 0.001200 NO Predicted change in Energy=-4.066687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212326 0.711167 -0.243963 2 8 0 -0.145690 0.246612 1.094520 3 6 0 1.076982 0.248310 1.718877 4 6 0 1.058605 -0.402164 2.968914 5 6 0 2.235668 -0.496861 3.738809 6 6 0 3.417039 0.086620 3.232004 7 6 0 3.427167 0.730957 2.001986 8 6 0 2.254313 0.812169 1.232588 9 1 0 2.268988 1.311728 0.271734 10 1 0 4.342191 1.169294 1.623968 11 1 0 4.312010 0.006757 3.834333 12 6 0 2.229062 -1.208683 5.002355 13 7 0 3.271177 -1.300196 5.747897 14 6 0 3.606295 -2.194420 6.743373 15 6 0 4.274854 -3.380429 6.385165 16 6 0 4.633258 -4.315954 7.354235 17 6 0 4.373557 -4.106253 8.717757 18 6 0 3.725995 -2.915725 9.075322 19 6 0 3.347432 -1.979111 8.112376 20 1 0 2.848553 -1.063299 8.411155 21 1 0 3.510956 -2.718052 10.121588 22 6 0 4.786288 -5.124766 9.758072 23 1 0 4.194623 -5.021362 10.670916 24 1 0 4.655202 -6.146596 9.391631 25 1 0 5.839969 -5.018149 10.041263 26 1 0 5.138024 -5.225363 7.040593 27 1 0 4.498039 -3.559128 5.339229 28 1 0 1.251052 -1.615684 5.313214 29 8 0 -0.103235 -0.944806 3.423605 30 1 0 -0.765648 -0.794074 2.725948 31 1 0 -1.238080 0.540432 -0.565519 32 1 0 0.009489 1.780913 -0.311780 33 1 0 0.469423 0.156041 -0.895779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418376 0.000000 3 C 2.393595 1.372863 0.000000 4 C 3.630063 2.320472 1.409272 0.000000 5 C 4.828508 3.635366 2.444987 1.409675 0.000000 6 C 5.064059 4.157820 2.791337 2.422878 1.411715 7 C 4.276750 3.717982 2.415878 2.798035 2.437983 8 C 2.876580 2.469602 1.393026 2.432931 2.827553 9 H 2.604522 2.764438 2.155449 3.417197 3.910591 10 H 4.943953 4.612237 3.393937 3.880760 3.418489 11 H 6.131746 5.237861 3.872841 3.391284 2.138679 12 C 6.096725 4.798803 3.772446 2.480993 1.450270 13 N 7.216839 5.976747 4.842041 3.663970 2.398762 14 C 8.476271 7.207327 6.132692 4.893817 3.713183 15 C 8.990066 7.790222 6.720742 5.557435 4.413211 16 C 10.319121 9.101614 8.076934 6.879457 5.779724 17 C 11.160210 9.873437 8.877722 7.599893 6.510622 18 C 10.747735 9.417193 8.434789 7.121880 6.045688 19 C 9.473008 8.148990 7.140950 5.846425 4.749860 20 H 9.350336 8.013395 7.045946 5.767061 4.746293 21 H 11.535468 10.180778 9.237374 7.908104 6.877493 22 C 12.612889 11.324012 10.356522 9.071453 8.009662 23 H 13.092658 11.759984 10.845651 9.512751 8.506628 24 H 12.789309 11.522314 10.609883 9.337306 8.350331 25 H 13.237871 11.982906 10.940006 9.704992 8.553008 26 H 10.813575 9.654840 8.647186 7.515549 6.456328 27 H 8.461383 7.352920 6.269542 5.235888 4.130029 28 H 6.199833 4.818341 4.052657 2.646773 2.167944 29 O 4.025569 2.616470 2.392182 1.360542 2.402182 30 H 3.375246 2.031977 2.344365 1.881629 3.181529 31 H 1.088449 2.008825 3.265473 4.319198 5.627624 32 H 1.094604 2.087065 2.758982 4.077919 5.152806 33 H 1.094446 2.085152 2.685902 3.948998 5.002531 6 7 8 9 10 6 C 0.000000 7 C 1.388602 0.000000 8 C 2.424050 1.405046 0.000000 9 H 3.403250 2.161584 1.083058 0.000000 10 H 2.147992 1.082731 2.154054 2.479313 0.000000 11 H 1.081735 2.159840 3.413485 4.309176 2.497622 12 C 2.494643 3.768272 4.277339 5.360303 4.640430 13 N 2.876500 4.264008 5.087643 6.149382 4.924657 14 C 4.191501 5.574107 6.421541 7.480881 6.169638 15 C 4.764315 6.069129 6.943307 7.963283 6.585857 16 C 6.152612 7.454699 8.332562 9.349995 7.937797 17 C 6.970552 8.330416 9.203794 10.252758 8.840488 18 C 6.576770 7.963647 8.807470 9.874077 8.519962 19 C 5.300012 6.684885 7.504508 8.571367 7.280209 20 H 5.335644 6.680688 7.443274 8.498637 7.299407 21 H 7.439178 8.822166 9.646551 10.714534 9.381469 22 C 8.463034 9.812929 10.693081 11.736945 10.294468 23 H 9.057237 10.432091 11.263966 12.327169 10.963270 24 H 8.850256 10.169349 10.989025 12.020530 10.675055 25 H 8.848461 10.173682 11.155371 12.176327 10.553608 26 H 6.759017 7.987011 8.860051 9.837804 8.418124 27 H 4.347463 5.539746 6.403675 7.373833 6.015433 28 H 3.452647 4.605043 4.853093 5.917977 5.560735 29 O 3.673265 4.158475 3.666818 4.544632 5.241176 30 H 4.304252 4.519905 3.732333 4.434703 5.582042 31 H 6.024721 5.328500 3.937492 3.687196 6.027333 32 H 5.200041 4.258690 2.891846 2.380327 4.784715 33 H 5.072657 4.180409 2.854169 2.436623 4.730131 11 12 13 14 15 11 H 0.000000 12 C 2.679597 0.000000 13 N 2.540312 1.284605 0.000000 14 C 3.715606 2.428907 1.379462 0.000000 15 C 4.240419 3.288450 2.396007 1.407800 0.000000 16 C 5.583793 4.578933 3.678367 2.434895 1.393829 17 C 6.385019 5.176773 4.231934 2.853417 2.444903 18 C 6.029285 4.663031 3.726735 2.443889 2.784626 19 C 4.814118 3.393603 2.461199 1.409800 2.409785 20 H 4.922807 3.467682 2.706968 2.152930 3.392354 21 H 6.898974 5.488897 4.604018 3.419885 3.870806 22 C 7.851634 6.670229 5.744946 4.366660 3.831551 23 H 8.487322 7.108624 6.239868 4.874764 4.589855 24 H 8.298499 7.038102 6.219318 4.871670 4.103070 25 H 8.130825 7.276075 6.233367 4.882502 4.301019 26 H 6.191727 5.361920 4.534658 3.408981 2.139727 27 H 3.874901 3.284255 2.602879 2.151571 1.084310 28 H 3.766810 1.103986 2.090307 2.815574 3.661527 29 O 4.535257 2.828726 4.112820 5.132544 5.819859 30 H 5.258561 3.784471 5.067968 6.100374 6.744314 31 H 7.102605 6.788351 7.973740 9.185167 9.699361 32 H 6.232942 6.488777 7.539995 8.860896 9.470051 33 H 6.096041 6.304506 7.355874 8.586110 8.944276 16 17 18 19 20 16 C 0.000000 17 C 1.403785 0.000000 18 C 2.397063 1.401623 0.000000 19 C 2.772898 2.438063 1.395644 0.000000 20 H 3.857722 3.417487 2.154647 1.084833 0.000000 21 H 3.386901 2.154512 1.086273 2.147023 2.470338 22 C 2.540871 1.513265 2.543665 3.830635 4.697289 23 H 3.419119 2.164318 2.683140 4.064376 4.752336 24 H 2.739108 2.167125 3.376685 4.551339 5.483177 25 H 3.028093 2.175681 3.134026 4.378253 5.219834 26 H 1.086363 2.156316 3.386500 3.859157 4.943977 27 H 2.156692 3.424806 3.868904 3.392742 4.287972 28 H 4.785033 5.248227 4.687100 3.515991 3.529076 29 O 7.017753 7.620004 7.105591 5.912822 5.796788 30 H 7.935545 8.560592 8.061688 6.880069 6.742145 31 H 10.989977 11.800905 11.381251 10.133158 9.992657 32 H 10.831381 11.629116 11.135013 9.810507 9.604135 33 H 10.266401 11.217374 10.929953 9.694775 9.683288 21 22 23 24 25 21 H 0.000000 22 C 2.747888 0.000000 23 H 2.464630 1.092724 0.000000 24 H 3.687418 1.093435 1.764895 0.000000 25 H 3.274324 1.096270 1.761715 1.760423 0.000000 26 H 4.292609 2.741994 3.756444 2.570830 3.088638 27 H 4.955068 4.696859 5.536884 4.810577 5.102807 28 H 5.426126 6.675950 6.997730 6.982183 7.415482 29 O 7.814714 9.028011 9.360204 9.236811 9.783005 30 H 8.757085 9.951365 10.276030 10.122571 10.723378 31 H 12.140236 13.227396 13.664015 13.363830 13.910443 32 H 11.889328 13.111374 13.579614 13.363541 13.689676 33 H 11.785318 12.650170 13.208750 12.770073 13.237594 26 27 28 29 30 26 H 0.000000 27 H 2.465879 0.000000 28 H 5.578725 3.784254 0.000000 29 O 7.673107 5.628145 2.419668 0.000000 30 H 8.550195 6.494703 3.381726 0.973775 0.000000 31 H 11.478329 9.196494 6.738258 4.405328 3.582995 32 H 11.377485 8.977585 6.687219 4.625511 4.056992 33 H 10.664959 8.301057 6.503964 4.494094 3.942718 31 32 33 31 H 0.000000 32 H 1.777528 0.000000 33 H 1.781122 1.786842 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.011913 -0.635056 0.577458 2 8 0 4.698414 -1.055907 0.246708 3 6 0 3.739877 -0.091767 0.055935 4 6 0 2.442387 -0.624089 -0.082633 5 6 0 1.339479 0.231917 -0.277649 6 6 0 1.573624 1.622478 -0.344404 7 6 0 2.855320 2.140254 -0.212584 8 6 0 3.949957 1.283928 -0.006109 9 1 0 4.946876 1.693476 0.100832 10 1 0 3.018702 3.209499 -0.260852 11 1 0 0.717801 2.266636 -0.495327 12 6 0 -0.001876 -0.311517 -0.371084 13 7 0 -1.033091 0.427700 -0.571992 14 6 0 -2.373323 0.211811 -0.326870 15 6 0 -2.891132 0.560462 0.934961 16 6 0 -4.238243 0.360281 1.231572 17 6 0 -5.134551 -0.163747 0.286777 18 6 0 -4.622008 -0.491582 -0.975907 19 6 0 -3.271718 -0.311158 -1.279197 20 1 0 -2.896160 -0.570092 -2.263459 21 1 0 -5.286691 -0.897093 -1.733367 22 6 0 -6.597843 -0.357221 0.620419 23 1 0 -7.058167 -1.103008 -0.032228 24 1 0 -6.731984 -0.691649 1.652777 25 1 0 -7.170761 0.570481 0.506657 26 1 0 -4.601125 0.630351 2.219279 27 1 0 -2.220921 0.979085 1.677455 28 1 0 -0.073195 -1.412019 -0.320160 29 8 0 2.261687 -1.971087 -0.019226 30 1 0 3.139521 -2.355889 0.152736 31 1 0 6.575137 -1.546600 0.768731 32 1 0 6.482021 -0.091830 -0.248412 33 1 0 6.018609 -0.009262 1.475315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4514445 0.1424932 0.1370083 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1168.7123737155 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.66D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988385 -0.151898 0.004383 0.001661 Ang= -17.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.796032278 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0095 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 -0.002178114 0.000041079 -0.000225729 2 8 -0.000276866 -0.000109380 -0.001015751 3 6 0.004276018 0.000760790 -0.000022946 4 6 0.005166458 -0.001353429 0.006032408 5 6 -0.001355452 0.012316412 -0.010739636 6 6 -0.002563093 0.000966904 -0.004009021 7 6 -0.002379147 -0.002810930 0.003690463 8 6 -0.002606088 -0.001623109 0.002294575 9 1 -0.000084173 0.000487565 -0.001018099 10 1 0.001687256 0.000979298 -0.000765546 11 1 0.001651203 -0.000198204 0.001032948 12 6 -0.000522884 -0.006627566 0.030691394 13 7 0.007984162 0.007889768 -0.030999987 14 6 -0.013150804 -0.008080730 0.016780976 15 6 0.000280392 -0.001712126 0.001997903 16 6 -0.000184759 0.003616456 0.000815436 17 6 -0.001057804 0.000029893 -0.000549006 18 6 0.002563406 -0.001336018 -0.004748749 19 6 -0.000016140 0.002725570 -0.003005933 20 1 -0.001195095 0.000865253 0.000431484 21 1 -0.000698520 0.000411694 0.000976606 22 6 -0.000528302 0.001925434 -0.001531442 23 1 -0.000910455 0.000280433 0.001563207 24 1 -0.000145233 -0.001625249 -0.000756586 25 1 0.001569767 0.000417814 0.000177557 26 1 0.000260271 -0.001409396 -0.000311560 27 1 -0.000008674 -0.000430217 -0.001275278 28 1 0.004881166 -0.007206106 -0.003602283 29 8 0.000097568 0.000673660 -0.001191785 30 1 -0.001231519 -0.000368601 0.000184519 31 1 -0.001958927 -0.000121582 -0.001054654 32 1 0.000997544 0.001731966 0.000631332 33 1 0.001636837 -0.001107345 -0.000476819 ------------------------------------------------------------------- Cartesian Forces: Max 0.030999987 RMS 0.005707877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024881524 RMS 0.003270625 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.64D-02 DEPred=-4.07D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 8.4853D-01 2.8298D+00 Trust test= 1.14D+00 RLast= 9.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01510 0.01912 0.02000 0.02150 Eigenvalues --- 0.02616 0.02638 0.02733 0.02772 0.02776 Eigenvalues --- 0.02800 0.02809 0.02828 0.02832 0.02836 Eigenvalues --- 0.02838 0.02839 0.02840 0.02843 0.02857 Eigenvalues --- 0.02873 0.02894 0.02927 0.02985 0.03200 Eigenvalues --- 0.03459 0.07020 0.07066 0.10036 0.10692 Eigenvalues --- 0.15872 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16066 Eigenvalues --- 0.21868 0.22012 0.22082 0.22961 0.23443 Eigenvalues --- 0.24137 0.24799 0.24937 0.24992 0.24999 Eigenvalues --- 0.24999 0.25000 0.25042 0.27395 0.31317 Eigenvalues --- 0.31996 0.32054 0.32110 0.32166 0.32190 Eigenvalues --- 0.32323 0.33150 0.33191 0.33199 0.33237 Eigenvalues --- 0.33289 0.33325 0.33454 0.33587 0.43388 Eigenvalues --- 0.49652 0.49751 0.50086 0.50216 0.50429 Eigenvalues --- 0.51624 0.52221 0.53382 0.54927 0.55981 Eigenvalues --- 0.56195 0.56253 0.56375 0.56553 0.57099 Eigenvalues --- 0.59189 0.74611 0.83774 RFO step: Lambda=-1.11319752D-02 EMin= 6.28467754D-03 Quartic linear search produced a step of 0.19692. Iteration 1 RMS(Cart)= 0.17406915 RMS(Int)= 0.01933784 Iteration 2 RMS(Cart)= 0.12493089 RMS(Int)= 0.00260692 Iteration 3 RMS(Cart)= 0.00680771 RMS(Int)= 0.00006681 Iteration 4 RMS(Cart)= 0.00000750 RMS(Int)= 0.00006670 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68034 0.00132 0.00129 0.00261 0.00391 2.68425 R2 2.05687 0.00217 -0.00599 0.01053 0.00454 2.06141 R3 2.06850 0.00186 -0.00449 0.00866 0.00417 2.07267 R4 2.06820 0.00187 -0.00477 0.00887 0.00410 2.07230 R5 2.59433 0.00255 -0.00122 0.00657 0.00535 2.59968 R6 2.66314 0.00094 0.01048 -0.00286 0.00763 2.67077 R7 2.63244 -0.00360 0.00775 -0.01042 -0.00266 2.62977 R8 2.66390 -0.00500 0.00908 -0.01388 -0.00480 2.65910 R9 2.57105 0.00051 -0.00167 0.00222 0.00055 2.57160 R10 2.66775 -0.00135 0.01121 -0.00759 0.00361 2.67137 R11 2.74061 0.01085 0.01905 0.01315 0.03220 2.77281 R12 2.62408 -0.00357 0.00821 -0.01053 -0.00233 2.62175 R13 2.04418 0.00196 -0.00478 0.00887 0.00409 2.04827 R14 2.65515 -0.00054 0.01197 -0.00657 0.00540 2.66055 R15 2.04607 0.00209 -0.00504 0.00964 0.00460 2.05067 R16 2.04668 0.00113 -0.00434 0.00606 0.00172 2.04840 R17 2.42755 -0.01638 -0.00074 -0.02233 -0.02307 2.40448 R18 2.08623 -0.00268 -0.00111 -0.00783 -0.00894 2.07729 R19 2.60680 0.00722 0.01769 0.00280 0.02049 2.62729 R20 2.66036 0.00029 0.01012 -0.00330 0.00684 2.66720 R21 2.66414 -0.00473 0.00973 -0.01308 -0.00334 2.66080 R22 2.63395 -0.00243 0.00835 -0.00811 0.00025 2.63420 R23 2.04905 0.00130 -0.00452 0.00665 0.00213 2.05118 R24 2.65277 -0.00185 0.01075 -0.00863 0.00211 2.65487 R25 2.05293 0.00139 -0.00406 0.00686 0.00280 2.05573 R26 2.64868 -0.00159 0.01039 -0.00812 0.00225 2.65094 R27 2.85966 -0.00105 -0.00043 -0.00290 -0.00333 2.85632 R28 2.63738 -0.00190 0.00872 -0.00758 0.00114 2.63852 R29 2.05276 0.00115 -0.00421 0.00617 0.00197 2.05473 R30 2.05004 0.00140 -0.00448 0.00701 0.00252 2.05256 R31 2.06495 0.00183 -0.00468 0.00864 0.00395 2.06890 R32 2.06629 0.00179 -0.00464 0.00851 0.00387 2.07016 R33 2.07165 0.00159 -0.00397 0.00751 0.00354 2.07519 R34 1.84017 0.00065 0.00099 0.00078 0.00177 1.84193 A1 1.84594 0.00142 -0.00390 0.01274 0.00886 1.85480 A2 1.94877 -0.00132 0.00267 -0.01069 -0.00805 1.94072 A3 1.94618 -0.00116 0.00241 -0.00954 -0.00715 1.93902 A4 1.90283 0.00047 0.00251 0.00306 0.00558 1.90841 A5 1.90872 0.00040 0.00300 0.00231 0.00532 1.91403 A6 1.90983 0.00028 -0.00647 0.00283 -0.00370 1.90612 A7 2.06077 0.00064 -0.00323 0.00484 0.00161 2.06238 A8 1.97275 0.00145 -0.01057 0.01173 0.00112 1.97387 A9 2.20737 -0.00112 0.00500 -0.00774 -0.00277 2.20459 A10 2.10307 -0.00033 0.00562 -0.00400 0.00162 2.10469 A11 2.09967 -0.00029 -0.00223 0.00042 -0.00181 2.09786 A12 2.08480 -0.00070 0.00281 -0.00468 -0.00188 2.08292 A13 2.09870 0.00099 -0.00057 0.00428 0.00370 2.10240 A14 2.06566 0.00080 -0.00116 0.00303 0.00186 2.06753 A15 2.10018 -0.00229 -0.00053 -0.00941 -0.00995 2.09023 A16 2.11701 0.00150 0.00162 0.00645 0.00805 2.12506 A17 2.11284 -0.00024 0.00129 -0.00205 -0.00078 2.11206 A18 2.05098 0.00015 -0.01006 0.00660 -0.00346 2.04752 A19 2.11935 0.00009 0.00877 -0.00454 0.00424 2.12359 A20 2.10109 0.00011 0.00165 -0.00037 0.00127 2.10237 A21 2.09819 0.00005 0.00001 0.00043 0.00044 2.09862 A22 2.08388 -0.00017 -0.00166 -0.00004 -0.00170 2.08218 A23 2.08396 -0.00006 -0.00517 0.00302 -0.00214 2.08182 A24 2.10349 -0.00008 -0.00215 0.00039 -0.00176 2.10172 A25 2.09574 0.00013 0.00732 -0.00340 0.00391 2.09965 A26 2.13757 -0.00089 -0.01292 0.00522 -0.00788 2.12969 A27 2.01563 0.00172 -0.01069 0.01653 0.00567 2.02130 A28 2.12820 -0.00077 0.02331 -0.01962 0.00351 2.13170 A29 2.29438 -0.02488 0.01971 -0.11707 -0.09736 2.19702 A30 2.06902 0.00297 -0.00692 0.01761 0.01052 2.07954 A31 2.16175 -0.00577 0.00653 -0.02856 -0.02217 2.13957 A32 2.05211 0.00277 0.00033 0.01034 0.01059 2.06270 A33 2.10674 -0.00126 -0.00073 -0.00372 -0.00442 2.10232 A34 2.07377 0.00070 -0.00327 0.00438 0.00108 2.07485 A35 2.10263 0.00057 0.00399 -0.00058 0.00339 2.10601 A36 2.12643 -0.00067 0.00123 -0.00296 -0.00173 2.12470 A37 2.07215 0.00048 -0.00133 0.00308 0.00174 2.07389 A38 2.08453 0.00019 0.00008 -0.00004 0.00004 2.08457 A39 2.04896 0.00024 -0.00141 0.00141 -0.00003 2.04893 A40 2.11384 0.00002 0.00112 -0.00036 0.00074 2.11459 A41 2.12037 -0.00026 0.00030 -0.00109 -0.00080 2.11957 A42 2.11686 0.00143 0.00063 0.00640 0.00703 2.12389 A43 2.08488 -0.00030 -0.00046 -0.00055 -0.00101 2.08387 A44 2.08144 -0.00113 -0.00017 -0.00585 -0.00602 2.07541 A45 2.11496 -0.00251 -0.00009 -0.01127 -0.01132 2.10364 A46 2.07238 0.00137 -0.00258 0.00773 0.00512 2.07750 A47 2.09584 0.00114 0.00267 0.00353 0.00618 2.10202 A48 1.94220 0.00012 -0.00190 0.00237 0.00048 1.94269 A49 1.94539 -0.00007 0.00046 -0.00040 0.00005 1.94544 A50 1.95441 -0.00054 0.00455 -0.00639 -0.00184 1.95257 A51 1.87914 0.00017 0.00235 0.00048 0.00283 1.88197 A52 1.87069 0.00015 -0.00242 0.00190 -0.00051 1.87018 A53 1.86783 0.00020 -0.00326 0.00234 -0.00093 1.86690 A54 1.85431 0.00207 -0.00635 0.01703 0.01068 1.86499 D1 3.05528 0.00014 0.00029 0.00546 0.00575 3.06104 D2 -1.16041 0.00085 0.00241 0.01111 0.01345 -1.14695 D3 0.98211 -0.00058 -0.00229 0.00012 -0.00211 0.98000 D4 -2.99662 -0.00067 -0.00602 -0.01683 -0.02281 -3.01942 D5 0.14542 -0.00041 -0.00106 -0.01372 -0.01482 0.13059 D6 3.13510 0.00019 0.00203 0.00369 0.00562 3.14072 D7 -0.00016 0.00008 0.00181 0.00056 0.00229 0.00213 D8 -0.00690 -0.00006 -0.00261 0.00078 -0.00185 -0.00876 D9 3.14102 -0.00017 -0.00283 -0.00235 -0.00519 3.13583 D10 3.13785 -0.00013 -0.00346 -0.00037 -0.00393 3.13392 D11 -0.00101 -0.00018 -0.00321 -0.00197 -0.00527 -0.00628 D12 -0.00327 0.00016 0.00164 0.00295 0.00460 0.00133 D13 3.14105 0.00011 0.00188 0.00135 0.00327 -3.13887 D14 0.01224 -0.00008 0.00193 -0.00414 -0.00224 0.01000 D15 -3.10187 -0.00006 0.00619 -0.00716 -0.00102 -3.10288 D16 -3.13574 0.00003 0.00216 -0.00102 0.00111 -3.13463 D17 0.03334 0.00005 0.00642 -0.00403 0.00234 0.03568 D18 0.03154 0.00001 0.00058 -0.00056 0.00002 0.03156 D19 -3.10372 -0.00010 0.00037 -0.00367 -0.00330 -3.10702 D20 -0.00769 0.00012 -0.00028 0.00390 0.00361 -0.00408 D21 3.14058 0.00008 0.00004 0.00175 0.00180 -3.14080 D22 3.10614 0.00004 -0.00458 0.00668 0.00206 3.10820 D23 -0.02878 0.00000 -0.00426 0.00454 0.00025 -0.02852 D24 -3.11955 -0.00006 0.00540 -0.01026 -0.00502 -3.12458 D25 -0.04108 0.00085 -0.00202 0.02678 0.02490 -0.01618 D26 0.05035 -0.00003 0.00979 -0.01330 -0.00364 0.04670 D27 3.12883 0.00088 0.00237 0.02374 0.02628 -3.12808 D28 -0.00235 -0.00003 -0.00070 -0.00023 -0.00092 -0.00327 D29 -3.13605 -0.00012 -0.00057 -0.00314 -0.00371 -3.13975 D30 3.13230 0.00001 -0.00109 0.00204 0.00094 3.13324 D31 -0.00140 -0.00008 -0.00096 -0.00087 -0.00185 -0.00324 D32 0.00789 -0.00012 0.00000 -0.00323 -0.00323 0.00466 D33 -3.13642 -0.00007 -0.00025 -0.00163 -0.00191 -3.13833 D34 -3.14153 -0.00002 -0.00012 -0.00035 -0.00046 3.14119 D35 -0.00266 0.00003 -0.00037 0.00125 0.00086 -0.00180 D36 -2.77532 -0.01309 -0.12618 -0.20994 -0.33640 -3.11172 D37 0.43342 -0.01414 -0.11783 -0.25070 -0.36825 0.06516 D38 1.54226 0.00001 -0.00565 0.00653 0.00076 1.54302 D39 -1.62684 -0.00105 -0.00884 -0.02035 -0.02907 -1.65591 D40 -3.14023 -0.00133 -0.00034 -0.03502 -0.03561 3.10735 D41 -0.00925 -0.00106 -0.00195 -0.02591 -0.02807 -0.03732 D42 0.02713 -0.00020 0.00261 -0.00920 -0.00657 0.02056 D43 -3.12507 0.00007 0.00099 -0.00010 0.00096 -3.12410 D44 -3.12762 0.00122 0.00305 0.03164 0.03450 -3.09312 D45 0.00905 0.00114 0.00189 0.03055 0.03231 0.04136 D46 -0.01329 0.00017 -0.00016 0.00512 0.00495 -0.00834 D47 3.12338 0.00009 -0.00131 0.00402 0.00276 3.12614 D48 -0.02510 0.00017 -0.00355 0.00888 0.00526 -0.01984 D49 3.12946 0.00001 -0.00175 0.00198 0.00019 3.12966 D50 3.12727 -0.00010 -0.00190 -0.00040 -0.00240 3.12488 D51 -0.00135 -0.00027 -0.00010 -0.00731 -0.00746 -0.00881 D52 0.00784 -0.00002 0.00188 -0.00364 -0.00175 0.00609 D53 -3.12727 0.00021 0.00462 0.00203 0.00668 -3.12059 D54 3.13637 0.00015 0.00006 0.00334 0.00336 3.13973 D55 0.00127 0.00038 0.00280 0.00901 0.01178 0.01305 D56 0.00628 0.00000 0.00062 -0.00052 0.00012 0.00640 D57 -3.13878 -0.00012 -0.00041 -0.00209 -0.00250 -3.14129 D58 3.14135 -0.00023 -0.00214 -0.00621 -0.00832 3.13304 D59 -0.00371 -0.00034 -0.00316 -0.00778 -0.01094 -0.01465 D60 -2.75268 -0.00024 -0.00264 -0.00398 -0.00664 -2.75932 D61 -0.65472 0.00001 -0.00063 -0.00203 -0.00267 -0.65739 D62 1.43716 -0.00015 -0.00137 -0.00369 -0.00507 1.43209 D63 0.39567 0.00000 0.00021 0.00191 0.00212 0.39779 D64 2.49363 0.00025 0.00222 0.00386 0.00609 2.49972 D65 -1.69767 0.00009 0.00147 0.00220 0.00369 -1.69398 D66 -0.00334 -0.00008 -0.00147 -0.00035 -0.00182 -0.00516 D67 -3.13994 0.00000 -0.00030 0.00075 0.00040 -3.13954 D68 -3.14147 0.00004 -0.00045 0.00121 0.00078 -3.14069 D69 0.00512 0.00011 0.00072 0.00230 0.00300 0.00812 Item Value Threshold Converged? Maximum Force 0.024882 0.000450 NO RMS Force 0.003271 0.000300 NO Maximum Displacement 0.858673 0.001800 NO RMS Displacement 0.291054 0.001200 NO Predicted change in Energy=-8.289679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335090 0.824783 -0.128904 2 8 0 -0.160405 0.171958 1.120481 3 6 0 1.071978 0.249420 1.726918 4 6 0 1.174985 -0.562825 2.878916 5 6 0 2.373511 -0.597907 3.615348 6 6 0 3.454497 0.203047 3.181434 7 6 0 3.343575 1.003312 2.053575 8 6 0 2.146671 1.030486 1.312713 9 1 0 2.063796 1.654373 0.430169 10 1 0 4.181949 1.611959 1.730674 11 1 0 4.368925 0.161189 3.761870 12 6 0 2.486279 -1.481384 4.781431 13 7 0 3.542805 -1.533770 5.488540 14 6 0 3.748722 -2.362451 6.585733 15 6 0 4.273453 -3.656601 6.380945 16 6 0 4.528940 -4.495075 7.464832 17 6 0 4.299923 -4.082734 8.788187 18 6 0 3.793641 -2.789006 8.982703 19 6 0 3.517755 -1.940205 7.908958 20 1 0 3.127860 -0.941498 8.083112 21 1 0 3.604543 -2.436293 9.993688 22 6 0 4.606896 -4.993004 9.955153 23 1 0 4.038249 -4.704457 10.845098 24 1 0 4.363214 -6.035942 9.724973 25 1 0 5.670439 -4.964960 10.227189 26 1 0 4.922813 -5.491343 7.275836 27 1 0 4.471321 -3.987560 5.366309 28 1 0 1.590285 -2.070074 5.024340 29 8 0 0.106027 -1.311310 3.264872 30 1 0 -0.596023 -1.162665 2.605258 31 1 0 -1.340471 0.571616 -0.468121 32 1 0 -0.250770 1.913189 -0.022820 33 1 0 0.400943 0.475657 -0.863022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420443 0.000000 3 C 2.398949 1.375694 0.000000 4 C 3.640434 2.327072 1.413312 0.000000 5 C 4.835286 3.638376 2.445019 1.407135 0.000000 6 C 5.070094 4.161251 2.791803 2.423686 1.413627 7 C 4.281081 3.720173 2.415618 2.799420 2.438045 8 C 2.877449 2.469134 1.391617 2.436351 2.829355 9 H 2.599122 2.760644 2.153870 3.420865 3.913318 10 H 4.947860 4.615406 3.395357 3.884582 3.421397 11 H 6.140540 5.243270 3.875394 3.391911 2.139947 12 C 6.114729 4.810512 3.784967 2.486525 1.467309 13 N 7.221947 5.975216 4.840925 3.655058 2.398319 14 C 8.480703 7.181468 6.131469 4.858320 3.718603 15 C 9.148748 7.873337 6.867780 5.606796 4.540255 16 C 10.470172 9.166348 8.208805 6.909576 5.886622 17 C 11.183987 9.838223 8.890934 7.554766 6.527889 18 C 10.636130 9.285274 8.323815 7.004960 5.968767 19 C 9.332566 8.004593 6.999564 5.717261 4.641782 20 H 9.085646 7.780148 6.785730 5.571425 4.544008 21 H 11.341172 9.985570 9.053531 7.748072 6.751172 22 C 12.647453 11.289615 10.377018 9.026496 8.031065 23 H 13.043286 11.660888 10.792630 9.423984 8.479646 24 H 12.893506 11.534229 10.691440 9.326753 8.417758 25 H 13.297976 11.971583 10.981358 9.673936 8.582385 26 H 11.062059 9.787772 8.864298 7.594038 6.621467 27 H 8.744003 7.535352 6.538555 5.364864 4.353897 28 H 6.216364 4.830293 4.064687 2.654641 2.183111 29 O 4.034252 2.620970 2.394627 1.360832 2.402761 30 H 3.390232 2.043415 2.355353 1.889753 3.187062 31 H 1.090850 2.018896 3.277487 4.337872 5.642355 32 H 1.096810 2.084991 2.753066 4.072283 5.140887 33 H 1.096614 2.083657 2.685007 3.959758 5.009927 6 7 8 9 10 6 C 0.000000 7 C 1.387369 0.000000 8 C 2.426351 1.407903 0.000000 9 H 3.407324 2.167294 1.083969 0.000000 10 H 2.149168 1.085167 2.157581 2.485897 0.000000 11 H 1.083899 2.163051 3.419424 4.317807 2.503089 12 C 2.516892 3.788122 4.296141 5.380051 4.663817 13 N 2.889130 4.274981 5.095305 6.159452 4.942234 14 C 4.272892 5.659767 6.471733 7.540877 6.289294 15 C 5.079807 6.426943 7.223500 8.276519 7.027881 16 C 6.447812 7.805066 8.605556 9.663288 8.384321 17 C 7.107626 8.493378 9.309362 10.381288 9.069285 18 C 6.536217 7.911830 8.725238 9.791927 8.491832 19 C 5.191052 6.555924 7.363105 8.424208 7.157529 20 H 5.044118 6.339096 7.119673 8.150971 6.927100 21 H 7.307218 8.657042 9.460617 10.515149 9.219498 22 C 8.614536 9.999336 10.817897 11.890345 10.556902 23 H 9.118998 10.504860 11.284237 12.361390 11.090108 24 H 9.086730 10.461411 11.207747 12.280947 11.064903 25 H 9.014509 10.384726 11.306202 12.361435 10.847223 26 H 7.165623 8.482131 9.262831 10.300408 9.041825 27 H 4.834128 6.095476 6.856852 7.873568 6.682529 28 H 3.469678 4.620084 4.868183 5.933138 5.578739 29 O 3.675934 4.160100 3.668673 4.545732 5.245227 30 H 4.313219 4.529486 3.742052 4.443124 5.593966 31 H 6.037120 5.337190 3.942347 3.683520 6.034413 32 H 5.188529 4.249542 2.882801 2.372636 4.776451 33 H 5.075050 4.176607 2.844157 2.413876 4.723817 11 12 13 14 15 11 H 0.000000 12 C 2.698501 0.000000 13 N 2.556707 1.272398 0.000000 14 C 3.837657 2.371824 1.390304 0.000000 15 C 4.630787 3.237901 2.415914 1.411419 0.000000 16 C 5.951330 4.522769 3.694255 2.435085 1.393960 17 C 6.578716 5.109836 4.237701 2.848508 2.444811 18 C 6.024259 4.590181 3.721251 2.435043 2.784256 19 C 4.726382 3.325040 2.454433 1.408035 2.419074 20 H 4.629178 3.406494 2.693467 2.155625 3.403165 21 H 6.794611 5.415717 4.595075 3.411802 3.871498 22 C 8.060960 6.602718 5.748845 4.359961 3.830420 23 H 8.599766 7.040233 6.244312 4.869395 4.591513 24 H 8.600178 6.978932 6.236184 4.871033 4.105100 25 H 8.352945 7.206280 6.225326 4.870960 4.296157 26 H 6.678762 5.313993 4.556449 3.412432 2.142143 27 H 4.449362 3.250137 2.626436 2.156414 1.085436 28 H 3.780636 1.099257 2.077364 2.679979 3.399535 29 O 4.537352 2.827450 4.099468 5.040064 5.707692 30 H 5.266977 3.786541 5.057759 6.013358 6.647355 31 H 7.117478 6.812974 7.985039 9.179624 9.813443 32 H 6.223742 6.488096 7.526475 8.828930 9.617659 33 H 6.101918 6.327597 7.365558 8.645602 9.194941 16 17 18 19 20 16 C 0.000000 17 C 1.404899 0.000000 18 C 2.399013 1.402815 0.000000 19 C 2.783362 2.444435 1.396247 0.000000 20 H 3.869522 3.426109 2.160050 1.086168 0.000000 21 H 3.389425 2.155818 1.087315 2.144699 2.472234 22 C 2.540808 1.511500 2.542567 3.833109 4.701785 23 H 3.422107 2.164693 2.682779 4.066070 4.755758 24 H 2.740433 2.167163 3.379048 4.559361 5.493192 25 H 3.025629 2.174251 3.131436 4.376916 5.220155 26 H 1.087845 2.158559 3.389845 3.871126 4.957281 27 H 2.159789 3.427489 3.869636 3.400884 4.297021 28 H 4.524636 5.055639 4.586969 3.471747 3.604706 29 O 6.880275 7.468371 6.962448 5.796804 5.699445 30 H 7.809332 8.409857 7.911127 6.756994 6.627450 31 H 11.092930 11.796451 11.268140 10.004352 9.766222 32 H 10.953374 11.588518 10.934685 9.589762 9.234203 33 H 10.540479 11.363398 10.913603 9.617616 9.459266 21 22 23 24 25 21 H 0.000000 22 C 2.746446 0.000000 23 H 2.461213 1.094816 0.000000 24 H 3.688531 1.095483 1.770066 0.000000 25 H 3.273623 1.098142 1.764573 1.762970 0.000000 26 H 4.296264 2.743517 3.760489 2.570606 3.089743 27 H 4.956850 4.699658 5.542438 4.817210 5.101113 28 H 5.374549 6.477374 6.842056 6.746347 7.217872 29 O 7.666953 8.864116 9.188888 9.065247 9.632534 30 H 8.593938 9.785848 10.095332 9.951543 10.574490 31 H 11.956175 13.228031 13.592517 13.419800 13.935430 32 H 11.580668 13.071051 13.427605 13.397649 13.690593 33 H 11.688056 12.830791 13.309533 13.046308 13.429843 26 27 28 29 30 26 H 0.000000 27 H 2.472145 0.000000 28 H 5.280157 3.477652 0.000000 29 O 7.534052 5.534812 2.423731 0.000000 30 H 8.426702 6.425061 3.384566 0.974710 0.000000 31 H 11.660063 9.412948 6.762765 4.424139 3.606604 32 H 11.613072 9.282225 6.688026 4.618833 4.060403 33 H 11.058635 8.677145 6.523520 4.507742 3.963206 31 32 33 31 H 0.000000 32 H 1.784814 0.000000 33 H 1.788205 1.788063 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.017979 -0.875622 0.171451 2 8 0 4.646358 -1.180243 -0.037159 3 6 0 3.740773 -0.144861 -0.016368 4 6 0 2.397991 -0.581505 -0.077415 5 6 0 1.347893 0.355062 -0.064550 6 6 0 1.671903 1.729636 -0.002075 7 6 0 2.992683 2.151028 0.050480 8 6 0 4.041965 1.212314 0.046533 9 1 0 5.072914 1.544248 0.090722 10 1 0 3.227151 3.209409 0.099900 11 1 0 0.848747 2.434730 0.007611 12 6 0 -0.043519 -0.110513 -0.079056 13 7 0 -1.025613 0.698456 -0.086622 14 6 0 -2.370701 0.347331 -0.066765 15 6 0 -3.015636 0.166102 1.175538 16 6 0 -4.373176 -0.146091 1.227943 17 6 0 -5.148955 -0.267862 0.063005 18 6 0 -4.502881 -0.069984 -1.166352 19 6 0 -3.140958 0.228892 -1.239471 20 1 0 -2.661715 0.380035 -2.202406 21 1 0 -5.072418 -0.156146 -2.088555 22 6 0 -6.625978 -0.580405 0.136174 23 1 0 -6.988185 -1.012360 -0.802358 24 1 0 -6.845888 -1.291776 0.939713 25 1 0 -7.225277 0.318840 0.331402 26 1 0 -4.840895 -0.291101 2.199342 27 1 0 -2.436137 0.271115 2.087308 28 1 0 -0.183254 -1.200232 -0.115808 29 8 0 2.132655 -1.914505 -0.145036 30 1 0 2.990654 -2.375630 -0.109530 31 1 0 6.542592 -1.831633 0.199328 32 1 0 6.417747 -0.265594 -0.647722 33 1 0 6.164855 -0.346244 1.120529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4650060 0.1423772 0.1362593 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1167.9345861766 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.67D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992273 -0.123992 0.002866 0.003441 Ang= -14.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.804837771 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0096 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 0.000469955 0.000436904 0.000599312 2 8 -0.000148814 -0.000580242 -0.000762806 3 6 0.001464523 0.001127932 0.001132109 4 6 0.004241113 0.000644252 0.001648323 5 6 -0.001233287 0.002365583 -0.006846075 6 6 -0.003288854 -0.001045271 -0.000324815 7 6 -0.001907091 -0.001703193 0.000987454 8 6 -0.000551916 -0.002524400 0.002764781 9 1 0.000403938 0.000400858 -0.000222221 10 1 0.000304442 0.000293394 -0.000121198 11 1 0.000760636 0.000355166 -0.000125789 12 6 -0.007077462 -0.002067077 0.006528085 13 7 0.010079330 0.012678716 -0.005957809 14 6 -0.003555942 -0.013692111 0.006259637 15 6 -0.002093345 0.002658188 0.004165232 16 6 0.000417192 0.002264467 0.000926144 17 6 -0.000781584 0.001747208 -0.002614738 18 6 0.000629174 -0.001930800 -0.002817037 19 6 0.001237187 0.000387435 -0.004207736 20 1 -0.000337875 0.000061498 0.000101859 21 1 -0.000351874 0.000124814 0.000457604 22 6 -0.000022648 0.000518188 -0.000256529 23 1 -0.000216432 -0.000005875 0.000327899 24 1 -0.000163273 -0.000378145 -0.000066486 25 1 0.000427689 0.000202155 -0.000112777 26 1 -0.000076056 -0.000526730 0.000186759 27 1 -0.000139907 -0.000423046 -0.000377315 28 1 0.001742091 -0.001194700 -0.000717024 29 8 -0.000578838 -0.000331823 -0.000807879 30 1 0.000564747 0.000192641 0.000454887 31 1 -0.000273752 -0.000164401 0.000101639 32 1 -0.000069667 0.000448887 0.000116847 33 1 0.000126604 -0.000340471 -0.000420340 ------------------------------------------------------------------- Cartesian Forces: Max 0.013692111 RMS 0.002907647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017720514 RMS 0.001924856 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.81D-03 DEPred=-8.29D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.4270D+00 1.5615D+00 Trust test= 1.06D+00 RLast= 5.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01510 0.01913 0.01995 0.02149 Eigenvalues --- 0.02614 0.02638 0.02696 0.02744 0.02773 Eigenvalues --- 0.02800 0.02809 0.02832 0.02833 0.02834 Eigenvalues --- 0.02837 0.02839 0.02839 0.02843 0.02857 Eigenvalues --- 0.02873 0.02894 0.02936 0.02962 0.03457 Eigenvalues --- 0.03883 0.07039 0.07057 0.10154 0.10657 Eigenvalues --- 0.15888 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16121 Eigenvalues --- 0.21605 0.22010 0.22082 0.22718 0.23212 Eigenvalues --- 0.23524 0.24145 0.24908 0.24969 0.24997 Eigenvalues --- 0.24998 0.25000 0.25034 0.25211 0.31319 Eigenvalues --- 0.31989 0.32046 0.32097 0.32159 0.32188 Eigenvalues --- 0.32212 0.33141 0.33190 0.33199 0.33235 Eigenvalues --- 0.33288 0.33298 0.33339 0.33518 0.43406 Eigenvalues --- 0.49736 0.49779 0.50091 0.50240 0.50456 Eigenvalues --- 0.51759 0.52620 0.53374 0.54930 0.55978 Eigenvalues --- 0.56186 0.56253 0.56381 0.56560 0.57103 Eigenvalues --- 0.58388 0.73781 0.84249 RFO step: Lambda=-2.04019620D-03 EMin= 6.28468154D-03 Quartic linear search produced a step of 0.21783. Iteration 1 RMS(Cart)= 0.10586959 RMS(Int)= 0.00172314 Iteration 2 RMS(Cart)= 0.00501359 RMS(Int)= 0.00007242 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00007240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68425 -0.00021 0.00085 -0.00097 -0.00012 2.68413 R2 2.06141 0.00026 0.00099 -0.00051 0.00048 2.06188 R3 2.07267 0.00045 0.00091 0.00048 0.00139 2.07406 R4 2.07230 0.00047 0.00089 0.00055 0.00144 2.07374 R5 2.59968 0.00008 0.00117 -0.00048 0.00069 2.60037 R6 2.67077 -0.00183 0.00166 -0.00309 -0.00143 2.66934 R7 2.62977 -0.00295 -0.00058 -0.00427 -0.00485 2.62492 R8 2.65910 -0.00467 -0.00105 -0.00765 -0.00869 2.65041 R9 2.57160 -0.00001 0.00012 -0.00010 0.00002 2.57162 R10 2.67137 -0.00361 0.00079 -0.00598 -0.00518 2.66618 R11 2.77281 0.00118 0.00701 0.00204 0.00906 2.78187 R12 2.62175 -0.00305 -0.00051 -0.00439 -0.00489 2.61686 R13 2.04827 0.00056 0.00089 0.00076 0.00165 2.04992 R14 2.66055 -0.00257 0.00118 -0.00380 -0.00263 2.65792 R15 2.05067 0.00044 0.00100 0.00033 0.00133 2.05200 R16 2.04840 0.00038 0.00037 0.00061 0.00099 2.04939 R17 2.40448 0.00182 -0.00502 0.00684 0.00181 2.40630 R18 2.07729 -0.00094 -0.00195 -0.00204 -0.00398 2.07331 R19 2.62729 0.00617 0.00446 0.01118 0.01565 2.64294 R20 2.66720 -0.00396 0.00149 -0.00704 -0.00554 2.66165 R21 2.66080 -0.00539 -0.00073 -0.00885 -0.00957 2.65123 R22 2.63420 -0.00206 0.00005 -0.00244 -0.00239 2.63181 R23 2.05118 0.00046 0.00046 0.00074 0.00120 2.05238 R24 2.65487 -0.00309 0.00046 -0.00470 -0.00425 2.65062 R25 2.05573 0.00042 0.00061 0.00070 0.00131 2.05704 R26 2.65094 -0.00291 0.00049 -0.00451 -0.00403 2.64691 R27 2.85632 -0.00028 -0.00073 -0.00031 -0.00104 2.85529 R28 2.63852 -0.00226 0.00025 -0.00310 -0.00285 2.63567 R29 2.05473 0.00053 0.00043 0.00119 0.00162 2.05634 R30 2.05256 0.00019 0.00055 -0.00023 0.00032 2.05288 R31 2.06890 0.00038 0.00086 0.00021 0.00107 2.06997 R32 2.07016 0.00041 0.00084 0.00035 0.00119 2.07135 R33 2.07519 0.00039 0.00077 0.00043 0.00120 2.07639 R34 1.84193 -0.00069 0.00038 -0.00171 -0.00132 1.84061 A1 1.85480 -0.00044 0.00193 -0.00608 -0.00416 1.85064 A2 1.94072 0.00003 -0.00175 0.00246 0.00070 1.94142 A3 1.93902 0.00016 -0.00156 0.00316 0.00159 1.94061 A4 1.90841 0.00005 0.00121 -0.00076 0.00046 1.90886 A5 1.91403 -0.00005 0.00116 -0.00145 -0.00029 1.91375 A6 1.90612 0.00023 -0.00081 0.00236 0.00154 1.90766 A7 2.06238 -0.00032 0.00035 -0.00201 -0.00166 2.06073 A8 1.97387 0.00071 0.00024 0.00157 0.00181 1.97568 A9 2.20459 -0.00012 -0.00060 0.00034 -0.00026 2.20433 A10 2.10469 -0.00060 0.00035 -0.00188 -0.00154 2.10315 A11 2.09786 -0.00014 -0.00039 -0.00069 -0.00109 2.09677 A12 2.08292 -0.00044 -0.00041 -0.00143 -0.00185 2.08107 A13 2.10240 0.00059 0.00081 0.00214 0.00294 2.10534 A14 2.06753 0.00098 0.00041 0.00342 0.00380 2.07133 A15 2.09023 0.00004 -0.00217 0.00199 -0.00022 2.09001 A16 2.12506 -0.00102 0.00175 -0.00500 -0.00329 2.12177 A17 2.11206 -0.00033 -0.00017 -0.00180 -0.00196 2.11010 A18 2.04752 0.00082 -0.00075 0.00488 0.00412 2.05164 A19 2.12359 -0.00048 0.00092 -0.00306 -0.00215 2.12144 A20 2.10237 -0.00017 0.00028 -0.00067 -0.00040 2.10197 A21 2.09862 0.00012 0.00010 0.00052 0.00061 2.09924 A22 2.08218 0.00006 -0.00037 0.00017 -0.00020 2.08198 A23 2.08182 0.00026 -0.00047 0.00170 0.00123 2.08304 A24 2.10172 0.00036 -0.00038 0.00244 0.00205 2.10378 A25 2.09965 -0.00062 0.00085 -0.00414 -0.00328 2.09636 A26 2.12969 0.00004 -0.00172 0.00105 -0.00112 2.12857 A27 2.02130 0.00076 0.00123 0.00307 0.00386 2.02515 A28 2.13170 -0.00076 0.00076 -0.00273 -0.00242 2.12929 A29 2.19702 -0.01772 -0.02121 -0.06806 -0.08927 2.10775 A30 2.07954 0.00505 0.00229 0.02311 0.02535 2.10489 A31 2.13957 -0.00632 -0.00483 -0.02595 -0.03081 2.10876 A32 2.06270 0.00125 0.00231 0.00267 0.00495 2.06765 A33 2.10232 -0.00008 -0.00096 0.00072 -0.00024 2.10208 A34 2.07485 0.00024 0.00024 0.00074 0.00097 2.07581 A35 2.10601 -0.00016 0.00074 -0.00145 -0.00072 2.10529 A36 2.12470 -0.00080 -0.00038 -0.00288 -0.00328 2.12142 A37 2.07389 0.00069 0.00038 0.00348 0.00385 2.07774 A38 2.08457 0.00012 0.00001 -0.00054 -0.00054 2.08403 A39 2.04893 0.00015 -0.00001 0.00127 0.00124 2.05017 A40 2.11459 0.00006 0.00016 -0.00007 0.00010 2.11469 A41 2.11957 -0.00021 -0.00017 -0.00123 -0.00140 2.11817 A42 2.12389 0.00014 0.00153 0.00026 0.00178 2.12567 A43 2.08387 -0.00001 -0.00022 -0.00020 -0.00042 2.08345 A44 2.07541 -0.00012 -0.00131 -0.00004 -0.00135 2.07407 A45 2.10364 -0.00064 -0.00247 -0.00182 -0.00429 2.09935 A46 2.07750 0.00041 0.00112 0.00117 0.00228 2.07978 A47 2.10202 0.00024 0.00135 0.00070 0.00204 2.10406 A48 1.94269 0.00019 0.00011 0.00125 0.00136 1.94404 A49 1.94544 0.00004 0.00001 0.00043 0.00044 1.94588 A50 1.95257 -0.00043 -0.00040 -0.00223 -0.00263 1.94995 A51 1.88197 -0.00009 0.00062 -0.00059 0.00003 1.88200 A52 1.87018 0.00013 -0.00011 0.00054 0.00043 1.87061 A53 1.86690 0.00018 -0.00020 0.00062 0.00042 1.86732 A54 1.86499 -0.00043 0.00233 -0.00598 -0.00366 1.86133 D1 3.06104 0.00011 0.00125 0.00613 0.00738 3.06842 D2 -1.14695 -0.00008 0.00293 0.00289 0.00581 -1.14115 D3 0.98000 0.00034 -0.00046 0.00982 0.00937 0.98937 D4 -3.01942 -0.00041 -0.00497 -0.01797 -0.02294 -3.04236 D5 0.13059 -0.00048 -0.00323 -0.02112 -0.02435 0.10625 D6 3.14072 0.00013 0.00123 0.00434 0.00556 -3.13690 D7 0.00213 0.00000 0.00050 -0.00040 0.00010 0.00223 D8 -0.00876 0.00020 -0.00040 0.00730 0.00688 -0.00187 D9 3.13583 0.00006 -0.00113 0.00256 0.00143 3.13726 D10 3.13392 0.00006 -0.00086 0.00171 0.00085 3.13476 D11 -0.00628 0.00004 -0.00115 0.00183 0.00068 -0.00560 D12 0.00133 -0.00002 0.00100 -0.00167 -0.00067 0.00066 D13 -3.13887 -0.00003 0.00071 -0.00155 -0.00084 -3.13971 D14 0.01000 -0.00022 -0.00049 -0.00757 -0.00805 0.00195 D15 -3.10288 -0.00063 -0.00022 -0.02311 -0.02336 -3.12624 D16 -3.13463 -0.00009 0.00024 -0.00278 -0.00253 -3.13716 D17 0.03568 -0.00050 0.00051 -0.01833 -0.01784 0.01784 D18 0.03156 -0.00011 0.00000 -0.00593 -0.00593 0.02564 D19 -3.10702 -0.00024 -0.00072 -0.01068 -0.01140 -3.11843 D20 -0.00408 0.00009 0.00079 0.00244 0.00323 -0.00085 D21 -3.14080 -0.00003 0.00039 -0.00174 -0.00135 3.14103 D22 3.10820 0.00052 0.00045 0.01844 0.01888 3.12708 D23 -0.02852 0.00041 0.00005 0.01426 0.01431 -0.01422 D24 -3.12458 -0.00054 -0.00109 -0.01831 -0.01946 3.13915 D25 -0.01618 0.00094 0.00542 0.02819 0.03363 0.01745 D26 0.04670 -0.00100 -0.00079 -0.03453 -0.03534 0.01136 D27 -3.12808 0.00049 0.00572 0.01197 0.01775 -3.11034 D28 -0.00327 0.00008 -0.00020 0.00312 0.00292 -0.00035 D29 -3.13975 -0.00007 -0.00081 -0.00186 -0.00266 3.14078 D30 3.13324 0.00021 0.00020 0.00750 0.00770 3.14094 D31 -0.00324 0.00006 -0.00040 0.00253 0.00212 -0.00112 D32 0.00466 -0.00012 -0.00070 -0.00351 -0.00421 0.00045 D33 -3.13833 -0.00010 -0.00042 -0.00363 -0.00404 3.14082 D34 3.14119 0.00003 -0.00010 0.00142 0.00132 -3.14068 D35 -0.00180 0.00004 0.00019 0.00130 0.00149 -0.00031 D36 -3.11172 -0.00036 -0.07328 0.03024 -0.04311 3.12836 D37 0.06516 -0.00197 -0.08022 -0.01932 -0.09948 -0.03431 D38 1.54302 -0.00008 0.00017 -0.00449 -0.00436 1.53866 D39 -1.65591 -0.00032 -0.00633 -0.00780 -0.01409 -1.67000 D40 3.10735 -0.00077 -0.00776 -0.01328 -0.02126 3.08609 D41 -0.03732 -0.00053 -0.00612 -0.00794 -0.01424 -0.05156 D42 0.02056 -0.00028 -0.00143 -0.00913 -0.01055 0.01001 D43 -3.12410 -0.00005 0.00021 -0.00379 -0.00354 -3.12764 D44 -3.09312 0.00009 0.00751 0.00000 0.00732 -3.08581 D45 0.04136 0.00031 0.00704 0.00795 0.01483 0.05618 D46 -0.00834 -0.00002 0.00108 -0.00262 -0.00153 -0.00988 D47 3.12614 0.00020 0.00060 0.00532 0.00598 3.13211 D48 -0.01984 0.00035 0.00115 0.01220 0.01329 -0.00656 D49 3.12966 0.00010 0.00004 0.00321 0.00323 3.13289 D50 3.12488 0.00012 -0.00052 0.00676 0.00615 3.13103 D51 -0.00881 -0.00014 -0.00162 -0.00223 -0.00391 -0.01271 D52 0.00609 -0.00009 -0.00038 -0.00304 -0.00341 0.00268 D53 -3.12059 -0.00002 0.00145 -0.00066 0.00081 -3.11978 D54 3.13973 0.00017 0.00073 0.00602 0.00670 -3.13676 D55 0.01305 0.00024 0.00257 0.00840 0.01093 0.02397 D56 0.00640 -0.00023 0.00003 -0.00901 -0.00897 -0.00257 D57 -3.14129 -0.00013 -0.00055 -0.00372 -0.00428 3.13762 D58 3.13304 -0.00029 -0.00181 -0.01139 -0.01319 3.11985 D59 -0.01465 -0.00020 -0.00238 -0.00609 -0.00850 -0.02315 D60 -2.75932 -0.00005 -0.00145 -0.00136 -0.00280 -2.76212 D61 -0.65739 -0.00001 -0.00058 -0.00096 -0.00154 -0.65893 D62 1.43209 -0.00005 -0.00110 -0.00139 -0.00249 1.42960 D63 0.39779 0.00002 0.00046 0.00110 0.00156 0.39936 D64 2.49972 0.00006 0.00133 0.00150 0.00283 2.50255 D65 -1.69398 0.00002 0.00080 0.00107 0.00187 -1.69211 D66 -0.00516 0.00027 -0.00040 0.01192 0.01150 0.00634 D67 -3.13954 0.00005 0.00009 0.00386 0.00388 -3.13566 D68 -3.14069 0.00018 0.00017 0.00666 0.00683 -3.13386 D69 0.00812 -0.00004 0.00065 -0.00140 -0.00079 0.00733 Item Value Threshold Converged? Maximum Force 0.017721 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.353827 0.001800 NO RMS Displacement 0.106894 0.001200 NO Predicted change in Energy=-1.460476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392544 0.812791 -0.044135 2 8 0 -0.155970 0.105624 1.164758 3 6 0 1.082741 0.223778 1.752266 4 6 0 1.248912 -0.617909 2.874434 5 6 0 2.456529 -0.610318 3.587673 6 6 0 3.488987 0.251808 3.161810 7 6 0 3.319225 1.075450 2.061623 8 6 0 2.108821 1.066984 1.345298 9 1 0 1.981242 1.714700 0.484887 10 1 0 4.120381 1.735625 1.743132 11 1 0 4.414875 0.243253 3.726956 12 6 0 2.627494 -1.505028 4.744112 13 7 0 3.706431 -1.534531 5.419734 14 6 0 3.836198 -2.383219 6.523784 15 6 0 4.294694 -3.705129 6.362013 16 6 0 4.485533 -4.526392 7.470483 17 6 0 4.238441 -4.069671 8.773472 18 6 0 3.787236 -2.751934 8.921454 19 6 0 3.590272 -1.915002 7.823255 20 1 0 3.244878 -0.894378 7.961666 21 1 0 3.582256 -2.366731 9.918307 22 6 0 4.475061 -4.959088 9.971773 23 1 0 3.897390 -4.622368 10.839400 24 1 0 4.192820 -5.997483 9.763111 25 1 0 5.532700 -4.967479 10.269504 26 1 0 4.832789 -5.546822 7.318669 27 1 0 4.500037 -4.071205 5.360327 28 1 0 1.777522 -2.158448 4.977194 29 8 0 0.224911 -1.430043 3.253579 30 1 0 -0.495272 -1.288444 2.613282 31 1 0 -1.392000 0.522985 -0.372166 32 1 0 -0.362940 1.897926 0.117775 33 1 0 0.341585 0.540625 -0.813041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420379 0.000000 3 C 2.398012 1.376056 0.000000 4 C 3.641336 2.328129 1.412555 0.000000 5 C 4.830372 3.634314 2.439617 1.402536 0.000000 6 C 5.065479 4.158761 2.788838 2.420110 1.410883 7 C 4.275563 3.717783 2.413070 2.795411 2.432054 8 C 2.872623 2.466999 1.389049 2.432399 2.821789 9 H 2.593870 2.760258 2.153230 3.418671 3.906263 10 H 4.940894 4.612873 3.393084 3.881276 3.416750 11 H 6.136512 5.241795 3.873357 3.389943 2.140818 12 C 6.117207 4.811823 3.784993 2.486597 1.472102 13 N 7.222561 5.976041 4.840013 3.654880 2.402680 14 C 8.440041 7.130981 6.094698 4.809170 3.696946 15 C 9.133484 7.832094 6.855853 5.565152 4.544630 16 C 10.429382 9.097323 8.175642 6.846577 5.876113 17 C 11.092099 9.728127 8.814164 7.459932 6.483428 18 C 10.514734 9.158648 8.219880 6.896637 5.899705 19 C 9.230358 7.902710 6.907894 5.626299 4.574683 20 H 8.957573 7.665750 6.669465 5.471768 4.453537 21 H 11.187433 9.834200 8.924267 7.623583 6.665521 22 C 12.542989 11.165181 10.292241 8.923345 7.983921 23 H 12.899451 11.505752 10.676300 9.300043 8.411906 24 H 12.790132 11.405768 10.608974 9.222813 8.376890 25 H 13.224643 11.874078 10.922208 9.589403 8.549534 26 H 11.043535 9.731828 8.851414 7.542518 6.628424 27 H 8.774906 7.531739 6.568325 5.354879 4.392717 28 H 6.225046 4.837260 4.069138 2.659754 2.188270 29 O 4.035650 2.620403 2.392685 1.360842 2.400768 30 H 3.389337 2.038816 2.349104 1.886795 3.181575 31 H 1.091102 2.015961 3.275222 4.337795 5.637010 32 H 1.097547 2.085990 2.750331 4.065299 5.126488 33 H 1.097377 2.085301 2.688960 3.970254 5.016368 6 7 8 9 10 6 C 0.000000 7 C 1.384780 0.000000 8 C 2.422620 1.406510 0.000000 9 H 3.402832 2.164472 1.084491 0.000000 10 H 2.147794 1.085872 2.156786 2.481841 0.000000 11 H 1.084772 2.160170 3.415950 4.312626 2.499892 12 C 2.516411 3.785909 4.293740 5.378224 4.662234 13 N 2.887302 4.270695 5.091293 6.155201 4.937882 14 C 4.285649 5.669262 6.457898 7.530078 6.316666 15 C 5.152457 6.503755 7.260753 8.322693 7.139065 16 C 6.510681 7.873797 8.628587 9.696456 8.494042 17 C 7.122332 8.506829 9.278916 10.356377 9.118173 18 C 6.502686 7.869256 8.648662 9.715354 8.472159 19 C 5.141439 6.497128 7.283602 8.343582 7.111680 20 H 4.940845 6.220631 6.993847 8.019120 6.808347 21 H 7.246772 8.581682 9.351893 10.402439 9.162553 22 C 8.631418 10.016091 10.785579 11.864215 10.613930 23 H 9.103284 10.480876 11.211854 12.290077 11.100265 24 H 9.117357 10.492972 11.185228 12.265981 11.141197 25 H 9.051907 10.430041 11.303944 12.369442 10.937333 26 H 7.260123 8.589639 9.318991 10.371191 9.199357 27 H 4.954204 6.226060 6.945456 7.974393 6.851825 28 H 3.469016 4.619037 4.868659 5.934948 5.577809 29 O 3.673042 4.156084 3.664123 4.543101 5.241907 30 H 4.306690 4.521361 3.733246 4.436447 5.586269 31 H 6.032127 5.331434 3.937177 3.678788 6.027547 32 H 5.178145 4.244213 2.882165 2.379817 4.771612 33 H 5.078287 4.173257 2.838768 2.398237 4.716073 11 12 13 14 15 11 H 0.000000 12 C 2.699226 0.000000 13 N 2.554977 1.273358 0.000000 14 C 3.880137 2.323664 1.398584 0.000000 15 C 4.748441 3.199625 2.438327 1.408486 0.000000 16 C 6.063704 4.473706 3.709960 2.431268 1.392695 17 C 6.640765 5.040663 4.237632 2.840249 2.439506 18 C 6.028921 4.511094 3.708186 2.426350 2.777919 19 C 4.702946 3.252098 2.436219 1.402972 2.415779 20 H 4.538267 3.332673 2.661625 2.152630 3.400195 21 H 6.770384 5.331641 4.576585 3.404049 3.866019 22 C 8.128081 6.532417 5.747994 4.351077 3.825612 23 H 8.633013 6.962972 6.240511 4.862312 4.587610 24 H 8.685117 6.915399 6.246554 4.866552 4.102771 25 H 8.438376 7.138539 6.216161 4.856638 4.288901 26 H 6.826421 5.275203 4.579641 3.410780 2.143962 27 H 4.614076 3.235954 2.658581 2.154904 1.086072 28 H 3.779801 1.097150 2.075043 2.584687 3.262836 29 O 4.536497 2.828377 4.101723 4.964290 5.603705 30 H 5.262690 3.786689 5.058759 5.937355 6.545008 31 H 7.113427 6.815091 7.985830 9.128757 9.775715 32 H 6.212217 6.475012 7.513475 8.774845 9.595743 33 H 6.106693 6.347600 7.380783 8.636561 9.226858 16 17 18 19 20 16 C 0.000000 17 C 1.402650 0.000000 18 C 2.396171 1.400684 0.000000 19 C 2.783037 2.442464 1.394737 0.000000 20 H 3.869369 3.424717 2.160061 1.086338 0.000000 21 H 3.387017 2.154352 1.088170 2.143214 2.471860 22 C 2.538461 1.510952 2.539252 3.829548 4.698484 23 H 3.421216 2.165606 2.681263 4.064638 4.754475 24 H 2.739695 2.167470 3.377347 4.559907 5.494132 25 H 3.020866 2.172390 3.126103 4.367467 5.210604 26 H 1.088537 2.156775 3.387256 3.871508 4.957837 27 H 2.158742 3.423155 3.863960 3.397483 4.293556 28 H 4.376868 4.911275 4.466359 3.383103 3.557819 29 O 6.747041 7.317464 6.823662 5.695856 5.619006 30 H 7.673665 8.251739 7.763679 6.650418 6.538289 31 H 11.024915 11.680627 11.131979 9.896047 9.641697 32 H 10.901461 11.476323 10.786562 9.462596 9.074135 33 H 10.557639 11.328793 10.838536 9.548282 9.353279 21 22 23 24 25 21 H 0.000000 22 C 2.742312 0.000000 23 H 2.456750 1.095382 0.000000 24 H 3.685001 1.096113 1.771050 0.000000 25 H 3.269779 1.098778 1.765820 1.764262 0.000000 26 H 4.293592 2.740869 3.758342 2.566701 3.087546 27 H 4.952043 4.696210 5.539603 4.815541 5.096049 28 H 5.264508 6.329780 6.702999 6.593698 7.071107 29 O 7.521154 8.697820 9.012365 8.887059 9.482050 30 H 8.435184 9.608602 9.903512 9.760805 10.415828 31 H 11.789297 13.094755 13.422053 13.282717 13.832635 32 H 11.393081 12.943189 13.252089 13.271207 13.599630 33 H 11.580868 12.792368 13.231766 13.016677 13.420495 26 27 28 29 30 26 H 0.000000 27 H 2.474525 0.000000 28 H 5.128181 3.349256 0.000000 29 O 7.396308 5.448929 2.431466 0.000000 30 H 8.286295 6.343747 3.392725 0.974009 0.000000 31 H 11.607734 9.417226 6.771382 4.424336 3.605315 32 H 11.587611 9.314688 6.682043 4.610229 4.049446 33 H 11.106423 8.756265 6.547804 4.520459 3.973099 31 32 33 31 H 0.000000 32 H 1.785909 0.000000 33 H 1.788854 1.790262 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.968416 -0.977429 0.046665 2 8 0 4.579616 -1.240486 -0.093022 3 6 0 3.709603 -0.176131 -0.031736 4 6 0 2.351892 -0.565261 -0.054321 5 6 0 1.340374 0.405010 -0.004174 6 6 0 1.709521 1.764925 0.066205 7 6 0 3.042424 2.139847 0.086689 8 6 0 4.057016 1.166968 0.037884 9 1 0 5.099215 1.466463 0.053496 10 1 0 3.315127 3.189553 0.140236 11 1 0 0.912534 2.499867 0.103651 12 6 0 -0.071716 -0.011004 -0.008618 13 7 0 -1.023361 0.833749 0.038337 14 6 0 -2.356506 0.411489 0.016909 15 6 0 -3.026813 0.092220 1.213817 16 6 0 -4.372977 -0.264280 1.195148 17 6 0 -5.103489 -0.310151 -0.001379 18 6 0 -4.426865 0.013882 -1.184213 19 6 0 -3.079164 0.373040 -1.185013 20 1 0 -2.575588 0.625872 -2.113785 21 1 0 -4.962799 -0.015240 -2.130807 22 6 0 -6.570708 -0.670978 -0.008330 23 1 0 -6.888969 -1.030441 -0.992889 24 1 0 -6.794833 -1.455266 0.723875 25 1 0 -7.202963 0.192105 0.241983 26 1 0 -4.866456 -0.514567 2.132563 27 1 0 -2.478042 0.132302 2.150192 28 1 0 -0.255030 -1.092405 -0.035175 29 8 0 2.040715 -1.887998 -0.127977 30 1 0 2.885060 -2.373559 -0.130363 31 1 0 6.461238 -1.950889 0.044546 32 1 0 6.345447 -0.376723 -0.790956 33 1 0 6.180883 -0.458313 0.989859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4306027 0.1446733 0.1378912 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1170.7949321915 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.61D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.025091 0.000705 0.002123 Ang= -2.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806402850 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0095 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 -0.000156578 0.000218758 0.000411296 2 8 0.000569366 -0.000358992 -0.000617476 3 6 0.000168300 0.000503641 0.000667758 4 6 0.001600259 0.000988732 0.000390081 5 6 -0.000275237 -0.000686800 -0.001045590 6 6 -0.000963053 -0.000740729 0.000794131 7 6 -0.000613962 -0.000076301 -0.000151725 8 6 0.000181133 -0.000865081 0.000751738 9 1 0.000192875 0.000153681 0.000019079 10 1 -0.000022763 -0.000014461 -0.000058846 11 1 0.000117969 0.000161952 -0.000274198 12 6 -0.004891049 -0.001335758 -0.004909411 13 7 0.004190100 0.008034536 -0.001367912 14 6 0.001811076 -0.009731014 0.005448270 15 6 -0.001432554 0.003461384 0.000617601 16 6 -0.000147030 0.000215478 0.000897711 17 6 -0.000088208 0.000751227 -0.001453877 18 6 -0.000216775 0.000029881 0.000127056 19 6 0.000762577 -0.000649869 -0.001051884 20 1 0.000064798 -0.000025148 0.000020505 21 1 -0.000123135 -0.000179525 0.000124459 22 6 0.000100451 -0.000137710 0.000214480 23 1 0.000003824 -0.000071583 -0.000016184 24 1 -0.000038142 0.000018383 0.000037033 25 1 -0.000026081 0.000119844 -0.000131965 26 1 -0.000075911 0.000066705 0.000018067 27 1 0.000001066 -0.000243144 -0.000123347 28 1 -0.000047414 0.001014507 0.000921759 29 8 -0.000242906 -0.000451912 -0.000337751 30 1 -0.000191200 -0.000035433 0.000215642 31 1 -0.000106223 0.000100420 -0.000203723 32 1 0.000057807 -0.000057866 0.000071941 33 1 -0.000163379 -0.000177806 -0.000004719 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731014 RMS 0.001727717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007654368 RMS 0.000925322 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.57D-03 DEPred=-1.46D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.4000D+00 5.2644D-01 Trust test= 1.07D+00 RLast= 1.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01504 0.01914 0.01977 0.02146 Eigenvalues --- 0.02615 0.02635 0.02693 0.02742 0.02773 Eigenvalues --- 0.02801 0.02818 0.02831 0.02833 0.02837 Eigenvalues --- 0.02837 0.02839 0.02842 0.02843 0.02857 Eigenvalues --- 0.02873 0.02894 0.02960 0.03210 0.03442 Eigenvalues --- 0.04543 0.07047 0.07055 0.10140 0.10679 Eigenvalues --- 0.15797 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16015 0.16136 Eigenvalues --- 0.17859 0.21913 0.22082 0.22095 0.22986 Eigenvalues --- 0.23451 0.24167 0.24838 0.24936 0.24995 Eigenvalues --- 0.25000 0.25028 0.25045 0.25177 0.31319 Eigenvalues --- 0.31991 0.32044 0.32096 0.32158 0.32188 Eigenvalues --- 0.32211 0.33140 0.33190 0.33199 0.33236 Eigenvalues --- 0.33280 0.33290 0.33339 0.33514 0.43399 Eigenvalues --- 0.49672 0.49756 0.50078 0.50232 0.50424 Eigenvalues --- 0.51527 0.52330 0.53393 0.54692 0.54983 Eigenvalues --- 0.55984 0.56223 0.56290 0.56510 0.56908 Eigenvalues --- 0.57233 0.73501 0.86283 RFO step: Lambda=-3.83511870D-04 EMin= 6.28468575D-03 Quartic linear search produced a step of 0.13360. Iteration 1 RMS(Cart)= 0.02955591 RMS(Int)= 0.00016881 Iteration 2 RMS(Cart)= 0.00059917 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68413 -0.00013 -0.00002 -0.00026 -0.00028 2.68385 R2 2.06188 0.00013 0.00006 0.00065 0.00071 2.06260 R3 2.07406 -0.00004 0.00019 -0.00004 0.00015 2.07421 R4 2.07374 -0.00006 0.00019 -0.00010 0.00009 2.07384 R5 2.60037 -0.00001 0.00009 0.00011 0.00020 2.60057 R6 2.66934 -0.00061 -0.00019 -0.00116 -0.00135 2.66800 R7 2.62492 -0.00072 -0.00065 -0.00142 -0.00208 2.62285 R8 2.65041 -0.00135 -0.00116 -0.00278 -0.00394 2.64647 R9 2.57162 0.00058 0.00000 0.00131 0.00132 2.57294 R10 2.66618 -0.00126 -0.00069 -0.00244 -0.00313 2.66305 R11 2.78187 -0.00133 0.00121 -0.00239 -0.00118 2.78069 R12 2.61686 -0.00045 -0.00065 -0.00087 -0.00152 2.61533 R13 2.04992 -0.00004 0.00022 -0.00003 0.00019 2.05011 R14 2.65792 -0.00099 -0.00035 -0.00182 -0.00217 2.65575 R15 2.05200 -0.00001 0.00018 0.00011 0.00029 2.05229 R16 2.04939 0.00005 0.00013 0.00025 0.00038 2.04977 R17 2.40630 0.00580 0.00024 0.00797 0.00821 2.41451 R18 2.07331 -0.00037 -0.00053 -0.00136 -0.00189 2.07142 R19 2.64294 0.00765 0.00209 0.01118 0.01327 2.65621 R20 2.66165 -0.00356 -0.00074 -0.00712 -0.00786 2.65380 R21 2.65123 -0.00103 -0.00128 -0.00208 -0.00336 2.64788 R22 2.63181 -0.00010 -0.00032 -0.00027 -0.00059 2.63122 R23 2.05238 0.00020 0.00016 0.00075 0.00091 2.05329 R24 2.65062 -0.00107 -0.00057 -0.00196 -0.00253 2.64809 R25 2.05704 -0.00009 0.00017 -0.00022 -0.00005 2.05699 R26 2.64691 -0.00093 -0.00054 -0.00160 -0.00214 2.64477 R27 2.85529 0.00013 -0.00014 0.00041 0.00027 2.85556 R28 2.63567 -0.00062 -0.00038 -0.00113 -0.00151 2.63416 R29 2.05634 0.00007 0.00022 0.00030 0.00052 2.05686 R30 2.05288 -0.00004 0.00004 -0.00003 0.00001 2.05290 R31 2.06997 -0.00004 0.00014 0.00000 0.00014 2.07011 R32 2.07135 -0.00002 0.00016 0.00007 0.00023 2.07158 R33 2.07639 -0.00006 0.00016 -0.00011 0.00005 2.07644 R34 1.84061 -0.00001 -0.00018 0.00006 -0.00012 1.84049 A1 1.85064 0.00033 -0.00056 0.00278 0.00223 1.85287 A2 1.94142 -0.00014 0.00009 -0.00120 -0.00111 1.94031 A3 1.94061 -0.00009 0.00021 -0.00102 -0.00081 1.93981 A4 1.90886 -0.00004 0.00006 0.00003 0.00009 1.90895 A5 1.91375 -0.00018 -0.00004 -0.00125 -0.00129 1.91246 A6 1.90766 0.00012 0.00021 0.00069 0.00090 1.90856 A7 2.06073 0.00038 -0.00022 0.00187 0.00164 2.06237 A8 1.97568 0.00008 0.00024 0.00042 0.00067 1.97635 A9 2.20433 0.00013 -0.00004 0.00042 0.00038 2.20471 A10 2.10315 -0.00020 -0.00021 -0.00083 -0.00104 2.10212 A11 2.09677 0.00002 -0.00015 -0.00001 -0.00015 2.09662 A12 2.08107 0.00000 -0.00025 0.00002 -0.00023 2.08084 A13 2.10534 -0.00002 0.00039 0.00000 0.00039 2.10572 A14 2.07133 0.00029 0.00051 0.00112 0.00162 2.07295 A15 2.09001 0.00031 -0.00003 0.00128 0.00122 2.09123 A16 2.12177 -0.00060 -0.00044 -0.00230 -0.00277 2.11900 A17 2.11010 -0.00013 -0.00026 -0.00072 -0.00097 2.10913 A18 2.05164 0.00040 0.00055 0.00257 0.00312 2.05476 A19 2.12144 -0.00027 -0.00029 -0.00186 -0.00215 2.11929 A20 2.10197 -0.00008 -0.00005 -0.00023 -0.00028 2.10169 A21 2.09924 0.00009 0.00008 0.00050 0.00058 2.09982 A22 2.08198 -0.00002 -0.00003 -0.00028 -0.00030 2.08168 A23 2.08304 0.00009 0.00016 0.00066 0.00083 2.08387 A24 2.10378 0.00019 0.00027 0.00124 0.00152 2.10530 A25 2.09636 -0.00029 -0.00044 -0.00191 -0.00235 2.09402 A26 2.12857 0.00005 -0.00015 0.00023 -0.00005 2.12851 A27 2.02515 0.00027 0.00052 0.00222 0.00260 2.02776 A28 2.12929 -0.00031 -0.00032 -0.00192 -0.00237 2.12692 A29 2.10775 -0.00286 -0.01193 -0.01280 -0.02472 2.08303 A30 2.10489 0.00077 0.00339 0.00343 0.00681 2.11170 A31 2.10876 -0.00121 -0.00412 -0.00468 -0.00880 2.09996 A32 2.06765 0.00044 0.00066 0.00157 0.00223 2.06987 A33 2.10208 -0.00007 -0.00003 -0.00116 -0.00120 2.10088 A34 2.07581 0.00021 0.00013 0.00178 0.00191 2.07772 A35 2.10529 -0.00014 -0.00010 -0.00061 -0.00071 2.10458 A36 2.12142 -0.00002 -0.00044 0.00014 -0.00030 2.12112 A37 2.07774 0.00002 0.00051 -0.00007 0.00044 2.07819 A38 2.08403 0.00000 -0.00007 -0.00008 -0.00015 2.08388 A39 2.05017 0.00012 0.00017 0.00133 0.00149 2.05166 A40 2.11469 -0.00010 0.00001 -0.00087 -0.00085 2.11383 A41 2.11817 -0.00002 -0.00019 -0.00048 -0.00067 2.11750 A42 2.12567 -0.00079 0.00024 -0.00321 -0.00298 2.12269 A43 2.08345 0.00021 -0.00006 0.00040 0.00034 2.08380 A44 2.07407 0.00057 -0.00018 0.00281 0.00263 2.07670 A45 2.09935 0.00031 -0.00057 0.00131 0.00073 2.10008 A46 2.07978 -0.00013 0.00030 -0.00048 -0.00018 2.07960 A47 2.10406 -0.00018 0.00027 -0.00083 -0.00056 2.10350 A48 1.94404 0.00010 0.00018 0.00071 0.00089 1.94493 A49 1.94588 0.00006 0.00006 0.00045 0.00051 1.94639 A50 1.94995 -0.00026 -0.00035 -0.00193 -0.00229 1.94766 A51 1.88200 -0.00006 0.00000 -0.00021 -0.00020 1.88179 A52 1.87061 0.00007 0.00006 0.00039 0.00044 1.87106 A53 1.86732 0.00010 0.00006 0.00064 0.00070 1.86802 A54 1.86133 0.00044 -0.00049 0.00355 0.00306 1.86440 D1 3.06842 0.00014 0.00099 0.01235 0.01333 3.08175 D2 -1.14115 0.00021 0.00078 0.01340 0.01418 -1.12697 D3 0.98937 0.00020 0.00125 0.01273 0.01398 1.00335 D4 -3.04236 -0.00024 -0.00306 -0.01319 -0.01625 -3.05861 D5 0.10625 -0.00031 -0.00325 -0.01528 -0.01853 0.08772 D6 -3.13690 -0.00002 0.00074 -0.00086 -0.00012 -3.13702 D7 0.00223 0.00002 0.00001 0.00112 0.00113 0.00336 D8 -0.00187 0.00005 0.00092 0.00110 0.00202 0.00014 D9 3.13726 0.00009 0.00019 0.00308 0.00327 3.14053 D10 3.13476 0.00005 0.00011 0.00170 0.00181 3.13657 D11 -0.00560 0.00006 0.00009 0.00204 0.00213 -0.00346 D12 0.00066 -0.00002 -0.00009 -0.00054 -0.00063 0.00003 D13 -3.13971 -0.00001 -0.00011 -0.00019 -0.00030 -3.14001 D14 0.00195 -0.00003 -0.00108 -0.00058 -0.00166 0.00029 D15 -3.12624 -0.00028 -0.00312 -0.00895 -0.01209 -3.13833 D16 -3.13716 -0.00007 -0.00034 -0.00259 -0.00293 -3.14008 D17 0.01784 -0.00032 -0.00238 -0.01096 -0.01336 0.00448 D18 0.02564 -0.00017 -0.00079 -0.00793 -0.00872 0.01692 D19 -3.11843 -0.00013 -0.00152 -0.00594 -0.00746 -3.12589 D20 -0.00085 -0.00001 0.00043 -0.00049 -0.00006 -0.00091 D21 3.14103 -0.00001 -0.00018 -0.00031 -0.00049 3.14054 D22 3.12708 0.00025 0.00252 0.00807 0.01058 3.13766 D23 -0.01422 0.00024 0.00191 0.00824 0.01015 -0.00407 D24 3.13915 0.00037 -0.00260 0.01624 0.01364 -3.13040 D25 0.01745 -0.00029 0.00449 -0.01297 -0.00849 0.00896 D26 0.01136 0.00011 -0.00472 0.00759 0.00289 0.01425 D27 -3.11034 -0.00055 0.00237 -0.02161 -0.01924 -3.12958 D28 -0.00035 0.00003 0.00039 0.00106 0.00145 0.00110 D29 3.14078 0.00002 -0.00036 0.00088 0.00053 3.14130 D30 3.14094 0.00004 0.00103 0.00087 0.00190 -3.14035 D31 -0.00112 0.00003 0.00028 0.00070 0.00098 -0.00015 D32 0.00045 -0.00002 -0.00056 -0.00054 -0.00110 -0.00065 D33 3.14082 -0.00003 -0.00054 -0.00088 -0.00142 3.13940 D34 -3.14068 -0.00001 0.00018 -0.00036 -0.00019 -3.14087 D35 -0.00031 -0.00001 0.00020 -0.00070 -0.00051 -0.00082 D36 3.12836 0.00076 -0.00576 0.00782 0.00207 3.13043 D37 -0.03431 0.00147 -0.01329 0.03881 0.02551 -0.00880 D38 1.53866 -0.00064 -0.00058 -0.02102 -0.02160 1.51705 D39 -1.67000 -0.00046 -0.00188 -0.01525 -0.01714 -1.68714 D40 3.08609 0.00009 -0.00284 0.00516 0.00232 3.08841 D41 -0.05156 0.00004 -0.00190 0.00273 0.00083 -0.05073 D42 0.01001 -0.00003 -0.00141 -0.00024 -0.00165 0.00836 D43 -3.12764 -0.00007 -0.00047 -0.00266 -0.00314 -3.13078 D44 -3.08581 -0.00024 0.00098 -0.00739 -0.00642 -3.09223 D45 0.05618 -0.00014 0.00198 -0.00455 -0.00258 0.05361 D46 -0.00988 -0.00005 -0.00021 -0.00166 -0.00187 -0.01175 D47 3.13211 0.00005 0.00080 0.00117 0.00197 3.13409 D48 -0.00656 0.00004 0.00178 0.00042 0.00219 -0.00437 D49 3.13289 0.00000 0.00043 -0.00035 0.00008 3.13297 D50 3.13103 0.00008 0.00082 0.00289 0.00371 3.13473 D51 -0.01271 0.00005 -0.00052 0.00212 0.00159 -0.01112 D52 0.00268 0.00003 -0.00046 0.00127 0.00082 0.00349 D53 -3.11978 0.00004 0.00011 0.00224 0.00235 -3.11743 D54 -3.13676 0.00006 0.00090 0.00204 0.00293 -3.13382 D55 0.02397 0.00008 0.00146 0.00301 0.00447 0.02844 D56 -0.00257 -0.00010 -0.00120 -0.00320 -0.00440 -0.00696 D57 3.13762 -0.00009 -0.00057 -0.00310 -0.00367 3.13395 D58 3.11985 -0.00012 -0.00176 -0.00418 -0.00594 3.11391 D59 -0.02315 -0.00010 -0.00114 -0.00407 -0.00521 -0.02836 D60 -2.76212 -0.00002 -0.00037 -0.00040 -0.00077 -2.76289 D61 -0.65893 0.00001 -0.00021 0.00014 -0.00007 -0.65900 D62 1.42960 0.00000 -0.00033 -0.00006 -0.00039 1.42921 D63 0.39936 -0.00001 0.00021 0.00059 0.00080 0.40016 D64 2.50255 0.00002 0.00038 0.00112 0.00150 2.50405 D65 -1.69211 0.00001 0.00025 0.00093 0.00118 -1.69092 D66 0.00634 0.00011 0.00154 0.00345 0.00498 0.01132 D67 -3.13566 0.00001 0.00052 0.00057 0.00109 -3.13457 D68 -3.13386 0.00010 0.00091 0.00335 0.00426 -3.12960 D69 0.00733 0.00000 -0.00011 0.00047 0.00037 0.00769 Item Value Threshold Converged? Maximum Force 0.007654 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.093421 0.001800 NO RMS Displacement 0.029462 0.001200 NO Predicted change in Energy=-2.162491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413133 0.808848 -0.016284 2 8 0 -0.151649 0.080882 1.174829 3 6 0 1.088866 0.210618 1.756306 4 6 0 1.273054 -0.636534 2.870625 5 6 0 2.483182 -0.618036 3.575262 6 6 0 3.502250 0.257607 3.150213 7 6 0 3.316230 1.085245 2.056687 8 6 0 2.102072 1.067406 1.349198 9 1 0 1.963216 1.720563 0.494408 10 1 0 4.107398 1.756934 1.736785 11 1 0 4.432250 0.258808 3.708822 12 6 0 2.669336 -1.506803 4.733145 13 7 0 3.751530 -1.514854 5.412351 14 6 0 3.865346 -2.376846 6.516773 15 6 0 4.306761 -3.700561 6.358435 16 6 0 4.475194 -4.524044 7.468495 17 6 0 4.218311 -4.064902 8.767291 18 6 0 3.779864 -2.743700 8.911962 19 6 0 3.610175 -1.905311 7.811336 20 1 0 3.275108 -0.880587 7.944822 21 1 0 3.564554 -2.358209 9.906823 22 6 0 4.433872 -4.956983 9.967765 23 1 0 3.850992 -4.615502 10.830128 24 1 0 4.144339 -5.992896 9.756140 25 1 0 5.488800 -4.973992 10.274698 26 1 0 4.810546 -5.549007 7.320677 27 1 0 4.516573 -4.070639 5.358627 28 1 0 1.825366 -2.160670 4.981569 29 8 0 0.262092 -1.466278 3.249134 30 1 0 -0.468045 -1.326194 2.619971 31 1 0 -1.414904 0.517247 -0.336832 32 1 0 -0.390043 1.890782 0.167211 33 1 0 0.311732 0.557530 -0.800984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420232 0.000000 3 C 2.399158 1.376164 0.000000 4 C 3.642335 2.328130 1.411842 0.000000 5 C 4.829477 3.632204 2.437085 1.400451 0.000000 6 C 5.065648 4.157445 2.787401 2.418051 1.409226 7 C 4.275717 3.716532 2.411711 2.793132 2.429240 8 C 2.873613 2.466352 1.387951 2.430108 2.818035 9 H 2.595971 2.761192 2.153325 3.417402 3.902701 10 H 4.940377 4.611337 3.391609 3.879148 3.414464 11 H 6.136506 5.240698 3.872061 3.388913 2.141393 12 C 6.117266 4.810439 3.782723 2.485147 1.471480 13 N 7.225932 5.978108 4.840836 3.657138 2.405802 14 C 8.434149 7.121309 6.088173 4.800318 3.695439 15 C 9.124101 7.813227 6.843374 5.545850 4.535797 16 C 10.409486 9.067704 8.155571 6.819592 5.863640 17 C 11.061415 9.691726 8.787912 7.429597 6.469058 18 C 10.484055 9.126790 8.195906 6.871826 5.888989 19 C 9.210065 7.882862 6.891846 5.610931 4.568535 20 H 8.935129 7.648523 6.653429 5.460335 4.448498 21 H 11.149902 9.798319 8.897125 7.597580 6.654790 22 C 12.506778 11.123076 10.262613 8.889682 7.968421 23 H 12.854999 11.458707 10.642134 9.264537 8.395458 24 H 12.748904 11.357165 10.574348 9.183964 8.357739 25 H 13.197665 11.839512 10.899660 9.560667 8.537595 26 H 11.024524 9.700024 8.830991 7.513268 6.615075 27 H 8.775026 7.518750 6.561635 5.338880 4.385834 28 H 6.229563 4.839878 4.070352 2.661602 2.188639 29 O 4.036717 2.620616 2.392503 1.361539 2.399815 30 H 3.392825 2.041667 2.351953 1.889414 3.181794 31 H 1.091479 2.017758 3.277822 4.340981 5.638123 32 H 1.097626 2.085153 2.745058 4.057298 5.115115 33 H 1.097427 2.084647 2.695185 3.978774 5.024807 6 7 8 9 10 6 C 0.000000 7 C 1.383975 0.000000 8 C 2.420729 1.405361 0.000000 9 H 3.400318 2.162173 1.084694 0.000000 10 H 2.147549 1.086025 2.155692 2.478375 0.000000 11 H 1.084872 2.158252 3.413413 4.308749 2.497767 12 C 2.512481 3.781616 4.289457 5.374141 4.658131 13 N 2.884619 4.267374 5.089007 6.152410 4.933663 14 C 4.290210 5.672739 6.455683 7.528329 6.324161 15 C 5.158199 6.510770 7.258555 8.322716 7.154275 16 C 6.516009 7.880037 8.622170 9.692422 8.511079 17 C 7.123791 8.507054 9.265374 10.343967 9.128751 18 C 6.502512 7.865785 8.633360 9.699745 8.476211 19 C 5.139643 6.491981 7.271220 8.330478 7.110516 20 H 4.933088 6.207763 6.976600 7.999732 6.796246 21 H 7.245561 8.575761 9.333094 10.382400 9.163985 22 C 8.633590 10.017125 10.770806 11.850664 10.626961 23 H 9.102193 10.476534 11.191166 12.269333 11.106871 24 H 9.116981 10.491302 11.166709 12.248854 11.152188 25 H 9.059487 10.438875 11.297476 12.365309 10.959452 26 H 7.267817 8.599760 9.315112 10.370722 9.222312 27 H 4.963835 6.239133 6.950169 7.982373 6.873556 28 H 3.466103 4.616663 4.867357 5.934441 5.575296 29 O 3.671537 4.154511 3.662627 4.542939 5.240485 30 H 4.307299 4.522507 3.734928 4.439794 5.587520 31 H 6.033680 5.332465 3.938844 3.681117 6.027647 32 H 5.168704 4.237389 2.878485 2.381986 4.765339 33 H 5.087368 4.179926 2.844042 2.399601 4.720797 11 12 13 14 15 11 H 0.000000 12 C 2.697126 0.000000 13 N 2.551719 1.277704 0.000000 14 C 3.892639 2.317054 1.405607 0.000000 15 C 4.765795 3.183599 2.445541 1.404329 0.000000 16 C 6.083803 4.454998 3.715729 2.426551 1.392382 17 C 6.657954 5.021705 4.239841 2.835304 2.437858 18 C 6.042626 4.497298 3.709197 2.424628 2.777355 19 C 4.710609 3.243338 2.434660 1.401196 2.412276 20 H 4.536617 3.327758 2.653806 2.150929 3.396054 21 H 6.783575 5.319140 4.576734 3.403419 3.865725 22 C 8.147321 6.512954 5.750273 4.346226 3.823874 23 H 8.649264 6.945035 6.243094 4.859714 4.587034 24 H 8.702686 6.894283 6.251053 4.862834 4.101899 25 H 8.462223 7.118959 6.214995 4.847966 4.284385 26 H 6.849768 5.255426 4.586677 3.406210 2.143936 27 H 4.633906 3.221299 2.668373 2.152750 1.086552 28 H 3.777514 1.096149 2.076718 2.562245 3.228675 29 O 4.536238 2.828207 4.105855 4.948741 5.569481 30 H 5.264098 3.786989 5.063378 5.921758 6.512489 31 H 7.115007 6.817806 7.992158 9.122978 9.764936 32 H 6.201682 6.461512 7.500831 8.754308 9.573627 33 H 6.116066 6.359745 7.398143 8.648023 9.238446 16 17 18 19 20 16 C 0.000000 17 C 1.401311 0.000000 18 C 2.395142 1.399550 0.000000 19 C 2.779130 2.438752 1.393940 0.000000 20 H 3.865472 3.421395 2.159010 1.086345 0.000000 21 H 3.386082 2.153771 1.088444 2.144356 2.473175 22 C 2.536828 1.511097 2.537926 3.826404 4.695959 23 H 3.420317 2.166421 2.681057 4.064017 4.754600 24 H 2.738670 2.168053 3.376796 4.558064 5.492916 25 H 3.017387 2.170913 3.122773 4.360526 5.204297 26 H 1.088512 2.155459 3.385888 3.867578 4.953914 27 H 2.158432 3.421693 3.863896 3.394994 4.290230 28 H 4.334965 4.866618 4.428089 3.355343 3.538535 29 O 6.700983 7.270115 6.787794 5.675922 5.609883 30 H 7.626929 8.200731 7.722901 6.627030 6.524094 31 H 11.001410 11.645354 11.097729 9.874859 9.619561 32 H 10.868729 11.431031 10.739516 9.425747 9.033552 33 H 10.561302 11.321666 10.829007 9.545542 9.345529 21 22 23 24 25 21 H 0.000000 22 C 2.740994 0.000000 23 H 2.455588 1.095457 0.000000 24 H 3.683721 1.096234 1.771077 0.000000 25 H 3.268084 1.098805 1.766191 1.764835 0.000000 26 H 4.292067 2.738513 3.756118 2.563660 3.084950 27 H 4.952256 4.694315 5.538700 4.813704 5.092055 28 H 5.227037 6.283774 6.658453 6.546763 7.025150 29 O 7.485093 8.644580 8.959313 8.826281 9.432978 30 H 8.391968 9.549947 9.842780 9.694179 10.362687 31 H 11.747158 13.052207 13.370706 13.234623 13.799254 32 H 11.338113 12.892358 13.191509 13.215920 13.559027 33 H 11.564581 12.781543 13.212471 13.001916 13.419035 26 27 28 29 30 26 H 0.000000 27 H 2.474193 0.000000 28 H 5.085621 3.321558 0.000000 29 O 7.344015 5.416019 2.434613 0.000000 30 H 8.233608 6.314953 3.396061 0.973946 0.000000 31 H 11.584175 9.416442 6.779085 4.427849 3.610748 32 H 11.557190 9.303989 6.670858 4.603627 4.046115 33 H 11.112628 8.777326 6.566402 4.527883 3.982387 31 32 33 31 H 0.000000 32 H 1.786336 0.000000 33 H 1.788388 1.790936 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.953063 -1.007929 0.007847 2 8 0 4.559076 -1.258394 -0.097634 3 6 0 3.699559 -0.185674 -0.031839 4 6 0 2.338566 -0.561071 -0.040466 5 6 0 1.338939 0.418129 0.015913 6 6 0 1.719866 1.773358 0.080447 7 6 0 3.055638 2.135325 0.089330 8 6 0 4.059341 1.153287 0.032568 9 1 0 5.104034 1.445091 0.037892 10 1 0 3.339448 3.182433 0.138992 11 1 0 0.931799 2.517756 0.122513 12 6 0 -0.077381 0.019049 0.010683 13 7 0 -1.022208 0.878343 0.048664 14 6 0 -2.356436 0.436614 0.027626 15 6 0 -3.023472 0.093869 1.214945 16 6 0 -4.363980 -0.281542 1.186145 17 6 0 -5.087229 -0.324989 -0.013312 18 6 0 -4.411576 0.019699 -1.189501 19 6 0 -3.071032 0.401611 -1.177147 20 1 0 -2.565821 0.671833 -2.100125 21 1 0 -4.942640 -0.010666 -2.139112 22 6 0 -6.549962 -0.703873 -0.029839 23 1 0 -6.860766 -1.057541 -1.018953 24 1 0 -6.767935 -1.497741 0.694032 25 1 0 -7.191860 0.150352 0.226359 26 1 0 -4.857970 -0.550786 2.117993 27 1 0 -2.479089 0.128337 2.154656 28 1 0 -0.276184 -1.058158 -0.029878 29 8 0 2.013672 -1.881679 -0.105479 30 1 0 2.851715 -2.377657 -0.121561 31 1 0 6.439188 -1.985081 -0.005710 32 1 0 6.313616 -0.410070 -0.839118 33 1 0 6.192508 -0.491107 0.945880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4175438 0.1454166 0.1384110 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.6235159424 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002647 0.000016 0.000576 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806677293 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0095 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 0.000082123 0.000289200 0.000367635 2 8 0.000244208 -0.000495905 -0.000358467 3 6 -0.000571367 0.000205894 0.000076643 4 6 -0.000390220 0.000247561 -0.000310897 5 6 0.000452976 -0.001312451 0.000914983 6 6 0.000325860 -0.000074374 0.000423497 7 6 0.000100345 0.000407183 -0.000276393 8 6 0.000151874 0.000126928 -0.000322330 9 1 -0.000005289 -0.000021389 0.000036202 10 1 -0.000071643 -0.000074279 0.000005427 11 1 -0.000105344 -0.000017412 -0.000115624 12 6 -0.001318911 0.000385222 -0.002069955 13 7 -0.000040767 0.003569264 -0.002163027 14 6 0.001331666 -0.004275192 0.003290206 15 6 -0.000688363 0.001487989 -0.000935581 16 6 0.000013767 -0.000597793 0.000639074 17 6 0.000124363 -0.000280031 -0.000383905 18 6 -0.000261153 0.000648163 0.000563252 19 6 0.000263721 0.000124199 0.000271152 20 1 0.000088722 -0.000001349 -0.000029743 21 1 0.000005570 -0.000121950 -0.000107317 22 6 0.000061886 -0.000239738 0.000189917 23 1 0.000042798 -0.000031925 -0.000077035 24 1 0.000037090 0.000093388 0.000037665 25 1 -0.000103343 0.000027210 -0.000036557 26 1 -0.000002016 0.000092012 -0.000008217 27 1 0.000021760 -0.000078660 0.000125652 28 1 0.000014739 0.000146430 0.000173378 29 8 0.000065586 -0.000311206 0.000050071 30 1 0.000114270 0.000168382 0.000051932 31 1 0.000100480 0.000027572 0.000103575 32 1 0.000056382 -0.000082644 -0.000091437 33 1 -0.000141771 -0.000030299 -0.000033774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275192 RMS 0.000812121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004788218 RMS 0.000455743 Search for a local minimum. Step number 6 out of a maximum of 167 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 4 5 6 DE= -2.74D-04 DEPred=-2.16D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 2.4000D+00 2.2143D-01 Trust test= 1.27D+00 RLast= 7.38D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00628 0.01418 0.01841 0.01918 0.02135 Eigenvalues --- 0.02549 0.02616 0.02645 0.02739 0.02775 Eigenvalues --- 0.02800 0.02821 0.02831 0.02833 0.02836 Eigenvalues --- 0.02838 0.02839 0.02843 0.02847 0.02858 Eigenvalues --- 0.02873 0.02894 0.02957 0.03148 0.03356 Eigenvalues --- 0.04363 0.07040 0.07068 0.10148 0.10669 Eigenvalues --- 0.15757 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16032 0.16251 Eigenvalues --- 0.19394 0.22000 0.22082 0.22389 0.22999 Eigenvalues --- 0.23482 0.24294 0.24853 0.24966 0.24995 Eigenvalues --- 0.25016 0.25041 0.25121 0.25470 0.31316 Eigenvalues --- 0.31991 0.32057 0.32102 0.32163 0.32190 Eigenvalues --- 0.32241 0.33171 0.33191 0.33205 0.33228 Eigenvalues --- 0.33286 0.33322 0.33352 0.33518 0.43373 Eigenvalues --- 0.49206 0.49779 0.49907 0.50114 0.50358 Eigenvalues --- 0.50808 0.52027 0.53390 0.54162 0.55075 Eigenvalues --- 0.55985 0.56225 0.56303 0.56545 0.57136 Eigenvalues --- 0.58089 0.72915 0.81390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.58909112D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39260 -0.39260 Iteration 1 RMS(Cart)= 0.02429252 RMS(Int)= 0.00016073 Iteration 2 RMS(Cart)= 0.00031436 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68385 -0.00020 -0.00011 -0.00052 -0.00063 2.68322 R2 2.06260 -0.00013 0.00028 -0.00051 -0.00023 2.06237 R3 2.07421 -0.00010 0.00006 -0.00025 -0.00019 2.07402 R4 2.07384 -0.00006 0.00004 -0.00011 -0.00007 2.07377 R5 2.60057 -0.00027 0.00008 -0.00068 -0.00060 2.59997 R6 2.66800 0.00010 -0.00053 0.00029 -0.00024 2.66775 R7 2.62285 0.00030 -0.00081 0.00048 -0.00034 2.62251 R8 2.64647 0.00033 -0.00155 0.00048 -0.00107 2.64540 R9 2.57294 -0.00002 0.00052 -0.00027 0.00024 2.57318 R10 2.66305 0.00028 -0.00123 0.00061 -0.00062 2.66243 R11 2.78069 -0.00104 -0.00046 -0.00155 -0.00202 2.77868 R12 2.61533 0.00051 -0.00060 0.00092 0.00032 2.61565 R13 2.05011 -0.00015 0.00007 -0.00043 -0.00036 2.04975 R14 2.65575 0.00015 -0.00085 0.00041 -0.00044 2.65530 R15 2.05229 -0.00010 0.00011 -0.00029 -0.00018 2.05211 R16 2.04977 -0.00004 0.00015 -0.00014 0.00001 2.04979 R17 2.41451 0.00149 0.00322 0.00093 0.00416 2.41867 R18 2.07142 -0.00006 -0.00074 -0.00046 -0.00120 2.07022 R19 2.65621 0.00479 0.00521 0.00733 0.01255 2.66876 R20 2.65380 -0.00106 -0.00308 -0.00206 -0.00514 2.64866 R21 2.64788 0.00047 -0.00132 0.00057 -0.00074 2.64714 R22 2.63122 0.00073 -0.00023 0.00142 0.00118 2.63240 R23 2.05329 -0.00008 0.00036 -0.00034 0.00001 2.05330 R24 2.64809 -0.00005 -0.00099 -0.00010 -0.00109 2.64700 R25 2.05699 -0.00009 -0.00002 -0.00024 -0.00025 2.05673 R26 2.64477 0.00051 -0.00084 0.00126 0.00042 2.64518 R27 2.85556 0.00018 0.00011 0.00052 0.00063 2.85619 R28 2.63416 0.00015 -0.00059 0.00025 -0.00034 2.63382 R29 2.05686 -0.00014 0.00020 -0.00054 -0.00034 2.05653 R30 2.05290 -0.00003 0.00001 -0.00007 -0.00006 2.05283 R31 2.07011 -0.00009 0.00006 -0.00026 -0.00020 2.06991 R32 2.07158 -0.00011 0.00009 -0.00032 -0.00023 2.07135 R33 2.07644 -0.00011 0.00002 -0.00032 -0.00030 2.07614 R34 1.84049 -0.00010 -0.00005 -0.00026 -0.00031 1.84018 A1 1.85287 -0.00014 0.00087 -0.00164 -0.00076 1.85211 A2 1.94031 0.00011 -0.00043 0.00105 0.00062 1.94093 A3 1.93981 0.00010 -0.00032 0.00085 0.00053 1.94033 A4 1.90895 0.00001 0.00003 0.00014 0.00018 1.90913 A5 1.91246 -0.00005 -0.00051 -0.00041 -0.00091 1.91154 A6 1.90856 -0.00003 0.00035 -0.00005 0.00030 1.90885 A7 2.06237 -0.00019 0.00065 -0.00139 -0.00075 2.06162 A8 1.97635 -0.00003 0.00026 -0.00004 0.00022 1.97657 A9 2.20471 0.00001 0.00015 -0.00004 0.00011 2.20482 A10 2.10212 0.00002 -0.00041 0.00008 -0.00032 2.10179 A11 2.09662 0.00012 -0.00006 0.00045 0.00039 2.09701 A12 2.08084 0.00009 -0.00009 0.00042 0.00033 2.08117 A13 2.10572 -0.00022 0.00015 -0.00087 -0.00072 2.10500 A14 2.07295 -0.00013 0.00064 -0.00047 0.00016 2.07310 A15 2.09123 0.00010 0.00048 0.00016 0.00062 2.09185 A16 2.11900 0.00003 -0.00109 0.00032 -0.00078 2.11822 A17 2.10913 0.00000 -0.00038 0.00006 -0.00032 2.10881 A18 2.05476 0.00002 0.00123 -0.00006 0.00116 2.05592 A19 2.11929 -0.00002 -0.00084 0.00001 -0.00084 2.11846 A20 2.10169 0.00001 -0.00011 0.00018 0.00007 2.10176 A21 2.09982 0.00001 0.00023 0.00001 0.00024 2.10005 A22 2.08168 -0.00002 -0.00012 -0.00019 -0.00031 2.08137 A23 2.08387 -0.00003 0.00032 -0.00029 0.00003 2.08390 A24 2.10530 0.00001 0.00060 -0.00005 0.00055 2.10585 A25 2.09402 0.00002 -0.00092 0.00034 -0.00058 2.09344 A26 2.12851 -0.00016 -0.00002 -0.00156 -0.00162 2.12690 A27 2.02776 0.00017 0.00102 0.00144 0.00243 2.03018 A28 2.12692 -0.00001 -0.00093 0.00015 -0.00081 2.12610 A29 2.08303 0.00062 -0.00971 -0.00068 -0.01039 2.07264 A30 2.11170 -0.00046 0.00268 -0.00179 0.00088 2.11258 A31 2.09996 0.00025 -0.00346 0.00043 -0.00303 2.09693 A32 2.06987 0.00021 0.00087 0.00139 0.00226 2.07214 A33 2.10088 -0.00003 -0.00047 -0.00063 -0.00110 2.09978 A34 2.07772 0.00014 0.00075 0.00124 0.00199 2.07971 A35 2.10458 -0.00011 -0.00028 -0.00061 -0.00089 2.10369 A36 2.12112 0.00001 -0.00012 -0.00015 -0.00027 2.12084 A37 2.07819 -0.00003 0.00017 -0.00004 0.00013 2.07832 A38 2.08388 0.00002 -0.00006 0.00020 0.00014 2.08401 A39 2.05166 0.00005 0.00059 0.00056 0.00114 2.05281 A40 2.11383 -0.00008 -0.00033 -0.00052 -0.00085 2.11298 A41 2.11750 0.00003 -0.00026 -0.00005 -0.00032 2.11718 A42 2.12269 -0.00031 -0.00117 -0.00085 -0.00202 2.12067 A43 2.08380 0.00009 0.00013 0.00012 0.00026 2.08405 A44 2.07670 0.00022 0.00103 0.00073 0.00176 2.07846 A45 2.10008 0.00007 0.00029 -0.00033 -0.00004 2.10005 A46 2.07960 -0.00007 -0.00007 -0.00011 -0.00018 2.07942 A47 2.10350 0.00000 -0.00022 0.00043 0.00021 2.10371 A48 1.94493 -0.00001 0.00035 -0.00012 0.00022 1.94515 A49 1.94639 0.00004 0.00020 0.00031 0.00051 1.94691 A50 1.94766 -0.00004 -0.00090 -0.00029 -0.00119 1.94647 A51 1.88179 -0.00001 -0.00008 0.00010 0.00002 1.88181 A52 1.87106 0.00001 0.00017 -0.00004 0.00014 1.87120 A53 1.86802 0.00000 0.00027 0.00005 0.00032 1.86834 A54 1.86440 -0.00028 0.00120 -0.00270 -0.00150 1.86290 D1 3.08175 0.00012 0.00523 0.01141 0.01664 3.09840 D2 -1.12697 0.00011 0.00557 0.01117 0.01673 -1.11024 D3 1.00335 0.00021 0.00549 0.01243 0.01792 1.02127 D4 -3.05861 -0.00023 -0.00638 -0.01490 -0.02128 -3.07989 D5 0.08772 -0.00025 -0.00728 -0.01570 -0.02297 0.06474 D6 -3.13702 -0.00001 -0.00005 0.00013 0.00008 -3.13694 D7 0.00336 0.00001 0.00044 0.00037 0.00081 0.00418 D8 0.00014 0.00002 0.00079 0.00087 0.00166 0.00181 D9 3.14053 0.00003 0.00128 0.00112 0.00240 -3.14026 D10 3.13657 0.00002 0.00071 0.00071 0.00142 3.13799 D11 -0.00346 0.00002 0.00084 0.00049 0.00132 -0.00214 D12 0.00003 -0.00001 -0.00025 -0.00014 -0.00039 -0.00036 D13 -3.14001 -0.00001 -0.00012 -0.00036 -0.00048 -3.14049 D14 0.00029 -0.00002 -0.00065 -0.00134 -0.00198 -0.00169 D15 -3.13833 -0.00009 -0.00475 -0.00391 -0.00867 3.13619 D16 -3.14008 -0.00004 -0.00115 -0.00158 -0.00273 3.14038 D17 0.00448 -0.00010 -0.00524 -0.00416 -0.00941 -0.00493 D18 0.01692 -0.00010 -0.00342 -0.00549 -0.00891 0.00801 D19 -3.12589 -0.00009 -0.00293 -0.00524 -0.00817 -3.13406 D20 -0.00091 0.00002 -0.00002 0.00110 0.00108 0.00016 D21 3.14054 0.00001 -0.00019 0.00068 0.00049 3.14104 D22 3.13766 0.00009 0.00415 0.00372 0.00787 -3.13766 D23 -0.00407 0.00008 0.00398 0.00330 0.00728 0.00321 D24 -3.13040 -0.00013 0.00535 -0.00840 -0.00304 -3.13344 D25 0.00896 0.00005 -0.00333 0.00554 0.00220 0.01116 D26 0.01425 -0.00020 0.00113 -0.01104 -0.00991 0.00434 D27 -3.12958 -0.00002 -0.00755 0.00289 -0.00466 -3.13424 D28 0.00110 -0.00001 0.00057 -0.00038 0.00018 0.00128 D29 3.14130 0.00001 0.00021 0.00006 0.00027 3.14157 D30 -3.14035 0.00000 0.00075 0.00005 0.00079 -3.13956 D31 -0.00015 0.00001 0.00038 0.00049 0.00087 0.00073 D32 -0.00065 0.00000 -0.00043 -0.00010 -0.00053 -0.00118 D33 3.13940 0.00000 -0.00056 0.00012 -0.00044 3.13896 D34 -3.14087 -0.00001 -0.00007 -0.00054 -0.00062 -3.14148 D35 -0.00082 -0.00001 -0.00020 -0.00032 -0.00052 -0.00134 D36 3.13043 0.00058 0.00081 0.01436 0.01518 -3.13758 D37 -0.00880 0.00039 0.01002 -0.00036 0.00965 0.00085 D38 1.51705 -0.00084 -0.00848 -0.02940 -0.03788 1.47917 D39 -1.68714 -0.00078 -0.00673 -0.02885 -0.03559 -1.72272 D40 3.08841 0.00009 0.00091 0.00127 0.00219 3.09059 D41 -0.05073 0.00006 0.00033 0.00076 0.00110 -0.04963 D42 0.00836 0.00003 -0.00065 0.00076 0.00011 0.00847 D43 -3.13078 0.00000 -0.00123 0.00026 -0.00098 -3.13176 D44 -3.09223 -0.00007 -0.00252 -0.00134 -0.00385 -3.09608 D45 0.05361 -0.00007 -0.00101 -0.00164 -0.00264 0.05096 D46 -0.01175 -0.00003 -0.00073 -0.00091 -0.00165 -0.01340 D47 3.13409 -0.00003 0.00077 -0.00121 -0.00044 3.13364 D48 -0.00437 -0.00001 0.00086 -0.00018 0.00069 -0.00368 D49 3.13297 0.00000 0.00003 0.00018 0.00021 3.13318 D50 3.13473 0.00002 0.00145 0.00034 0.00180 3.13653 D51 -0.01112 0.00003 0.00063 0.00069 0.00132 -0.00980 D52 0.00349 0.00000 0.00032 -0.00026 0.00007 0.00356 D53 -3.11743 0.00001 0.00092 0.00045 0.00137 -3.11606 D54 -3.13382 -0.00001 0.00115 -0.00061 0.00054 -3.13328 D55 0.02844 0.00000 0.00175 0.00009 0.00185 0.03029 D56 -0.00696 -0.00001 -0.00173 0.00011 -0.00162 -0.00858 D57 3.13395 -0.00001 -0.00144 -0.00017 -0.00161 3.13234 D58 3.11391 -0.00001 -0.00233 -0.00060 -0.00294 3.11097 D59 -0.02836 -0.00002 -0.00205 -0.00088 -0.00293 -0.03128 D60 -2.76289 0.00000 -0.00030 0.00121 0.00091 -2.76198 D61 -0.65900 0.00001 -0.00003 0.00147 0.00145 -0.65756 D62 1.42921 0.00001 -0.00015 0.00154 0.00139 1.43060 D63 0.40016 0.00000 0.00031 0.00193 0.00225 0.40240 D64 2.50405 0.00001 0.00059 0.00219 0.00278 2.50683 D65 -1.69092 0.00002 0.00046 0.00227 0.00273 -1.68820 D66 0.01132 0.00002 0.00196 0.00048 0.00243 0.01375 D67 -3.13457 0.00002 0.00043 0.00078 0.00121 -3.13336 D68 -3.12960 0.00002 0.00167 0.00075 0.00242 -3.12718 D69 0.00769 0.00002 0.00014 0.00105 0.00120 0.00889 Item Value Threshold Converged? Maximum Force 0.004788 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.098047 0.001800 NO RMS Displacement 0.024351 0.001200 NO Predicted change in Energy=-8.521424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413359 0.796205 -0.015939 2 8 0 -0.140667 0.050551 1.161240 3 6 0 1.094426 0.196290 1.749674 4 6 0 1.283780 -0.648888 2.864465 5 6 0 2.488947 -0.614941 3.575875 6 6 0 3.499629 0.272382 3.156140 7 6 0 3.309239 1.097532 2.061274 8 6 0 2.099142 1.065187 1.347831 9 1 0 1.957307 1.716955 0.492462 10 1 0 4.093794 1.778409 1.744851 11 1 0 4.426657 0.285916 3.719144 12 6 0 2.676648 -1.493205 4.740149 13 7 0 3.758956 -1.487402 5.423326 14 6 0 3.870687 -2.362035 6.526491 15 6 0 4.282406 -3.690972 6.356425 16 6 0 4.445846 -4.523189 7.461492 17 6 0 4.211546 -4.064931 8.764242 18 6 0 3.800880 -2.735919 8.920571 19 6 0 3.638876 -1.889958 7.824820 20 1 0 3.326780 -0.858925 7.964966 21 1 0 3.602277 -2.351959 9.919298 22 6 0 4.423570 -4.967023 9.958268 23 1 0 3.856030 -4.619795 10.828395 24 1 0 4.114013 -5.996657 9.744975 25 1 0 5.481229 -5.003242 10.253341 26 1 0 4.758661 -5.553947 7.305768 27 1 0 4.473131 -4.061839 5.353086 28 1 0 1.840033 -2.155197 4.989132 29 8 0 0.282462 -1.493214 3.236777 30 1 0 -0.448211 -1.356274 2.607794 31 1 0 -1.414185 0.501521 -0.336205 32 1 0 -0.398095 1.875068 0.185025 33 1 0 0.308797 0.563420 -0.808762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419898 0.000000 3 C 2.398062 1.375844 0.000000 4 C 3.642156 2.327926 1.411715 0.000000 5 C 4.828648 3.631557 2.436759 1.399887 0.000000 6 C 5.064381 4.156993 2.787282 2.417395 1.408899 7 C 4.273564 3.715923 2.411375 2.792415 2.428880 8 C 2.871390 2.465978 1.387774 2.429618 2.817615 9 H 2.593513 2.761459 2.153501 3.417198 3.902283 10 H 4.937564 4.610505 3.391067 3.878335 3.414134 11 H 6.134899 5.240106 3.871771 3.388511 2.141679 12 C 6.116365 4.809266 3.781635 2.484179 1.470413 13 N 7.225557 5.978105 4.840481 3.657509 2.405657 14 C 8.433915 7.120214 6.088565 4.799728 3.696982 15 C 9.099011 7.781550 6.818811 5.517230 4.517735 16 C 10.383632 9.035949 8.132058 6.792756 5.848237 17 C 11.050429 9.679080 8.779442 7.419470 6.464436 18 C 10.492708 9.138240 8.206370 6.882435 5.897923 19 C 9.225702 7.902773 6.908984 5.629552 4.582744 20 H 8.967885 7.690321 6.687806 5.498462 4.474999 21 H 11.168939 9.822691 8.917715 7.618828 6.670513 22 C 12.493818 11.108376 10.253000 8.878435 7.963562 23 H 12.851472 11.455986 10.641631 9.263302 8.396834 24 H 12.724603 11.329234 10.554399 9.162438 8.346347 25 H 13.184759 11.824248 10.889973 9.548532 8.532262 26 H 10.985519 9.652411 8.795568 7.473926 6.592229 27 H 8.735263 7.467962 6.521648 5.292772 4.356211 28 H 6.232117 4.841617 4.071794 2.663192 2.188783 29 O 4.038040 2.621088 2.392735 1.361668 2.398942 30 H 3.393871 2.041142 2.350862 1.888403 3.180196 31 H 1.091358 2.016820 3.276764 4.341284 5.637845 32 H 1.097527 2.085216 2.737524 4.047030 5.102256 33 H 1.097390 2.084696 2.701406 3.989095 5.036530 6 7 8 9 10 6 C 0.000000 7 C 1.384143 0.000000 8 C 2.420720 1.405127 0.000000 9 H 3.400107 2.161614 1.084700 0.000000 10 H 2.147763 1.085930 2.155214 2.477263 0.000000 11 H 1.084682 2.157747 3.412874 4.307787 2.497231 12 C 2.510713 3.780008 4.287972 5.372655 4.656563 13 N 2.881704 4.264683 5.087273 6.150387 4.930397 14 C 4.293844 5.676441 6.457765 7.530516 6.329070 15 C 5.153905 6.505778 7.243873 8.308900 7.156558 16 C 6.513746 7.876975 8.608938 9.679855 8.515519 17 C 7.125301 8.508523 9.261939 10.340896 9.134021 18 C 6.509169 7.873183 8.642378 9.708752 8.482683 19 C 5.147006 6.500170 7.283889 8.342719 7.115468 20 H 4.943131 6.219454 6.999699 8.021779 6.799535 21 H 7.255205 8.586815 9.349136 10.398423 9.171865 22 C 8.635622 10.019135 10.767086 11.847341 10.633430 23 H 9.106256 10.480897 11.193157 12.271554 11.113250 24 H 9.115429 10.488776 11.155329 12.237654 11.155897 25 H 9.062516 10.442554 11.294797 12.363406 10.968599 26 H 7.262966 8.593469 9.294245 10.350591 9.226553 27 H 4.955779 6.229750 6.925625 7.959239 6.875446 28 H 3.465148 4.616401 4.867964 5.935263 5.574769 29 O 3.670694 4.153932 3.662493 4.543297 5.239810 30 H 4.305653 4.520871 3.733629 4.439131 5.585760 31 H 6.032790 5.330466 3.936644 3.678441 6.024871 32 H 5.156392 4.227197 2.871274 2.380637 4.755993 33 H 5.097702 4.186292 2.847456 2.396125 4.724759 11 12 13 14 15 11 H 0.000000 12 C 2.696341 0.000000 13 N 2.548474 1.279904 0.000000 14 C 3.898967 2.317673 1.412246 0.000000 15 C 4.774065 3.165594 2.449570 1.401609 0.000000 16 C 6.093688 4.440335 3.720476 2.423968 1.393008 17 C 6.665520 5.016275 4.243844 2.832591 2.437714 18 C 6.047969 4.503794 3.713661 2.424104 2.778279 19 C 4.712919 3.255532 2.437959 1.400804 2.411216 20 H 4.532924 3.350288 2.653620 2.150438 3.394277 21 H 6.788217 5.330837 4.581023 3.403423 3.866470 22 C 8.155982 6.507527 5.754578 4.343816 3.823807 23 H 8.656389 6.945016 6.247886 4.858403 4.587268 24 H 8.710861 6.884430 6.255885 4.860898 4.102049 25 H 8.472487 7.112054 6.217427 4.843473 4.283127 26 H 6.861348 5.235151 4.591272 3.403538 2.144469 27 H 4.644879 3.193889 2.672584 2.151547 1.086558 28 H 3.776575 1.095513 2.077676 2.555349 3.192692 29 O 4.535673 2.827058 4.106950 4.944939 5.528282 30 H 5.262719 3.785555 5.064056 5.917821 6.471614 31 H 7.113914 6.817860 7.993084 9.122851 9.737528 32 H 6.188184 6.445809 7.485123 8.740121 9.538033 33 H 6.126640 6.373919 7.412718 8.663214 9.231974 16 17 18 19 20 16 C 0.000000 17 C 1.400733 0.000000 18 C 2.395667 1.399770 0.000000 19 C 2.777969 2.437411 1.393760 0.000000 20 H 3.864275 3.420544 2.158948 1.086312 0.000000 21 H 3.386245 2.153981 1.088267 2.145139 2.474764 22 C 2.536015 1.511430 2.538185 3.825660 4.696026 23 H 3.419539 2.166793 2.681757 4.064557 4.756413 24 H 2.737793 2.168620 3.377884 4.558259 5.494038 25 H 3.016104 2.170239 3.120993 4.357122 5.201314 26 H 1.088377 2.154913 3.386179 3.866283 4.952580 27 H 2.158464 3.421173 3.864833 3.394483 4.288904 28 H 4.302350 4.850012 4.431520 3.368577 3.570200 29 O 6.660536 7.252882 6.799198 5.698514 5.659149 30 H 7.585481 8.182420 7.733650 6.648793 6.572458 31 H 10.972318 11.632690 11.107017 9.892165 9.655931 32 H 10.832748 11.407688 10.733236 9.425445 9.048585 33 H 10.553951 11.326760 10.850816 9.573256 9.386672 21 22 23 24 25 21 H 0.000000 22 C 2.741277 0.000000 23 H 2.456405 1.095350 0.000000 24 H 3.684574 1.096113 1.770905 0.000000 25 H 3.266702 1.098646 1.766067 1.764819 0.000000 26 H 4.291909 2.737247 3.754502 2.561502 3.084406 27 H 4.953016 4.693561 5.538153 4.812606 5.090677 28 H 5.239347 6.266845 6.650976 6.522718 7.005824 29 O 7.510972 8.625228 8.954248 8.793090 9.411676 30 H 8.417596 9.528967 9.836428 9.658488 10.339874 31 H 11.767862 13.036891 13.366051 13.206721 13.783600 32 H 11.341375 12.867747 13.174298 13.180129 13.536933 33 H 11.594728 12.784604 13.223918 12.995986 13.420577 26 27 28 29 30 26 H 0.000000 27 H 2.474041 0.000000 28 H 5.043481 3.271231 0.000000 29 O 7.285781 5.351477 2.436185 0.000000 30 H 8.173306 6.251105 3.397809 0.973783 0.000000 31 H 11.540038 9.372981 6.782868 4.429873 3.612706 32 H 11.510316 9.256595 6.658204 4.595831 4.039046 33 H 11.093650 8.758029 6.584158 4.538372 3.991384 31 32 33 31 H 0.000000 32 H 1.786268 0.000000 33 H 1.787682 1.791014 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.947400 -1.016882 -0.026182 2 8 0 4.551797 -1.264285 -0.111006 3 6 0 3.696548 -0.189624 -0.029763 4 6 0 2.334168 -0.559212 -0.045961 5 6 0 1.338496 0.422322 0.024120 6 6 0 1.724059 1.774555 0.112459 7 6 0 3.061376 2.131116 0.129783 8 6 0 4.061247 1.146511 0.057714 9 1 0 5.106873 1.434787 0.069425 10 1 0 3.349397 3.175925 0.198066 11 1 0 0.939587 2.521774 0.165397 12 6 0 -0.078556 0.030541 -0.000119 13 7 0 -1.019860 0.896155 0.052932 14 6 0 -2.358403 0.446465 0.030126 15 6 0 -3.005312 0.042575 1.206090 16 6 0 -4.344233 -0.340629 1.175807 17 6 0 -5.081738 -0.331340 -0.015014 18 6 0 -4.424199 0.074056 -1.182341 19 6 0 -3.086723 0.465801 -1.166296 20 1 0 -2.594083 0.784837 -2.080406 21 1 0 -4.967101 0.083971 -2.125466 22 6 0 -6.542837 -0.717823 -0.030524 23 1 0 -6.864743 -1.027124 -1.030775 24 1 0 -6.747774 -1.545206 0.658608 25 1 0 -7.184800 0.120558 0.272828 26 1 0 -4.824554 -0.658241 2.099375 27 1 0 -2.449605 0.033761 2.139750 28 1 0 -0.284550 -1.043582 -0.063162 29 8 0 2.003501 -1.877390 -0.130856 30 1 0 2.840023 -2.374950 -0.161175 31 1 0 6.431369 -1.994224 -0.066686 32 1 0 6.293789 -0.403689 -0.867950 33 1 0 6.205042 -0.518877 0.917151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4127450 0.1456837 0.1385365 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8096928180 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012581 -0.000411 0.000172 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806800327 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0095 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 -0.000172466 0.000141278 0.000158904 2 8 0.000177538 -0.000339785 -0.000266930 3 6 -0.000406568 -0.000043729 0.000064582 4 6 -0.000627334 0.000020210 -0.000366435 5 6 0.000331518 -0.000561035 0.001391369 6 6 0.000476355 0.000326393 -0.000047809 7 6 0.000218931 0.000255521 -0.000106563 8 6 0.000149745 0.000341453 -0.000430889 9 1 -0.000042454 -0.000066588 0.000030632 10 1 -0.000005733 -0.000037712 0.000024986 11 1 -0.000076109 -0.000064558 0.000026904 12 6 0.001451397 -0.000251630 -0.001227677 13 7 -0.001927451 0.000804281 -0.000290153 14 6 0.000589653 -0.000032711 0.000651968 15 6 -0.000446016 -0.000211826 -0.000943340 16 6 0.000037265 -0.000524032 0.000362993 17 6 0.000184903 -0.000626721 0.000021402 18 6 -0.000151827 0.000574121 0.000173990 19 6 0.000322844 0.000357170 0.000653248 20 1 0.000044842 -0.000000874 -0.000037565 21 1 0.000030391 -0.000019182 -0.000047494 22 6 -0.000007617 -0.000078759 0.000076610 23 1 0.000001337 0.000004989 -0.000028264 24 1 0.000029532 0.000046292 -0.000013990 25 1 -0.000041112 0.000000693 0.000031033 26 1 0.000055489 0.000035397 -0.000004870 27 1 0.000056098 0.000004918 0.000100036 28 1 -0.000218723 -0.000025622 0.000039210 29 8 0.000022052 -0.000024917 0.000027378 30 1 -0.000107656 0.000003598 -0.000000613 31 1 0.000014907 0.000040991 0.000022487 32 1 0.000085651 -0.000037039 -0.000035878 33 1 -0.000049382 -0.000010585 -0.000009260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927451 RMS 0.000404364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537568 RMS 0.000268703 Search for a local minimum. Step number 7 out of a maximum of 167 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 4 5 6 7 DE= -1.23D-04 DEPred=-8.52D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 2.4000D+00 2.3139D-01 Trust test= 1.44D+00 RLast= 7.71D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00613 0.00711 0.01633 0.01918 0.02123 Eigenvalues --- 0.02292 0.02616 0.02641 0.02738 0.02774 Eigenvalues --- 0.02800 0.02819 0.02830 0.02833 0.02836 Eigenvalues --- 0.02838 0.02839 0.02842 0.02847 0.02857 Eigenvalues --- 0.02873 0.02893 0.02928 0.02988 0.03493 Eigenvalues --- 0.04641 0.07039 0.07075 0.10157 0.10674 Eigenvalues --- 0.15926 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16005 0.16026 0.16035 0.16384 Eigenvalues --- 0.21781 0.22082 0.22113 0.22838 0.23393 Eigenvalues --- 0.23914 0.24467 0.24884 0.24994 0.25007 Eigenvalues --- 0.25019 0.25094 0.25283 0.26044 0.31319 Eigenvalues --- 0.31991 0.32057 0.32099 0.32162 0.32189 Eigenvalues --- 0.32221 0.33157 0.33191 0.33205 0.33253 Eigenvalues --- 0.33292 0.33327 0.33349 0.33532 0.43418 Eigenvalues --- 0.49779 0.49798 0.50087 0.50252 0.50431 Eigenvalues --- 0.51746 0.52614 0.53392 0.54972 0.55575 Eigenvalues --- 0.56004 0.56224 0.56418 0.56729 0.57207 Eigenvalues --- 0.64388 0.67189 0.87032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.42128341D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52972 -0.23346 -0.29626 Iteration 1 RMS(Cart)= 0.04995334 RMS(Int)= 0.00071307 Iteration 2 RMS(Cart)= 0.00121932 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68322 -0.00002 -0.00042 -0.00030 -0.00072 2.68250 R2 2.06237 -0.00003 0.00009 -0.00017 -0.00008 2.06228 R3 2.07402 -0.00004 -0.00006 -0.00017 -0.00022 2.07380 R4 2.07377 -0.00003 -0.00001 -0.00006 -0.00006 2.07370 R5 2.59997 0.00003 -0.00026 -0.00017 -0.00043 2.59954 R6 2.66775 0.00018 -0.00053 0.00016 -0.00037 2.66738 R7 2.62251 0.00051 -0.00079 0.00065 -0.00014 2.62237 R8 2.64540 0.00085 -0.00173 0.00099 -0.00074 2.64466 R9 2.57318 0.00008 0.00052 0.00026 0.00078 2.57396 R10 2.66243 0.00063 -0.00125 0.00078 -0.00048 2.66196 R11 2.77868 -0.00042 -0.00142 -0.00156 -0.00297 2.77571 R12 2.61565 0.00040 -0.00028 0.00066 0.00038 2.61603 R13 2.04975 -0.00005 -0.00013 -0.00025 -0.00039 2.04937 R14 2.65530 0.00038 -0.00088 0.00040 -0.00048 2.65482 R15 2.05211 -0.00004 -0.00001 -0.00015 -0.00016 2.05195 R16 2.04979 -0.00006 0.00012 -0.00018 -0.00006 2.04973 R17 2.41867 -0.00065 0.00464 0.00049 0.00513 2.42380 R18 2.07022 0.00019 -0.00120 0.00001 -0.00119 2.06903 R19 2.66876 0.00112 0.01058 0.00710 0.01768 2.68644 R20 2.64866 0.00054 -0.00505 -0.00128 -0.00633 2.64233 R21 2.64714 0.00062 -0.00139 0.00045 -0.00093 2.64620 R22 2.63240 0.00066 0.00045 0.00168 0.00213 2.63453 R23 2.05330 -0.00008 0.00027 -0.00025 0.00002 2.05332 R24 2.64700 0.00017 -0.00133 -0.00036 -0.00169 2.64531 R25 2.05673 -0.00002 -0.00015 -0.00013 -0.00027 2.05646 R26 2.64518 0.00075 -0.00041 0.00151 0.00110 2.64628 R27 2.85619 0.00006 0.00041 0.00039 0.00081 2.85700 R28 2.63382 0.00016 -0.00063 -0.00007 -0.00070 2.63313 R29 2.05653 -0.00006 -0.00002 -0.00029 -0.00032 2.05621 R30 2.05283 -0.00002 -0.00003 -0.00008 -0.00011 2.05272 R31 2.06991 -0.00002 -0.00007 -0.00011 -0.00017 2.06974 R32 2.07135 -0.00005 -0.00005 -0.00022 -0.00028 2.07108 R33 2.07614 -0.00003 -0.00014 -0.00018 -0.00033 2.07581 R34 1.84018 0.00008 -0.00020 0.00002 -0.00017 1.84001 A1 1.85211 0.00002 0.00026 -0.00022 0.00003 1.85214 A2 1.94093 0.00000 0.00000 0.00024 0.00024 1.94117 A3 1.94033 0.00002 0.00004 0.00032 0.00036 1.94069 A4 1.90913 0.00001 0.00012 0.00029 0.00041 1.90954 A5 1.91154 -0.00001 -0.00087 -0.00047 -0.00134 1.91020 A6 1.90885 -0.00004 0.00042 -0.00016 0.00027 1.90912 A7 2.06162 0.00013 0.00009 0.00025 0.00034 2.06197 A8 1.97657 -0.00013 0.00031 -0.00041 -0.00010 1.97647 A9 2.20482 0.00008 0.00017 0.00047 0.00064 2.20546 A10 2.10179 0.00005 -0.00048 -0.00006 -0.00054 2.10126 A11 2.09701 0.00008 0.00016 0.00051 0.00068 2.09769 A12 2.08117 -0.00001 0.00011 -0.00004 0.00006 2.08124 A13 2.10500 -0.00006 -0.00027 -0.00047 -0.00075 2.10426 A14 2.07310 -0.00022 0.00056 -0.00064 -0.00009 2.07301 A15 2.09185 0.00000 0.00069 0.00013 0.00080 2.09265 A16 2.11822 0.00022 -0.00123 0.00050 -0.00076 2.11746 A17 2.10881 0.00005 -0.00046 0.00014 -0.00031 2.10850 A18 2.05592 -0.00012 0.00154 -0.00020 0.00133 2.05725 A19 2.11846 0.00006 -0.00108 0.00006 -0.00102 2.11744 A20 2.10176 0.00005 -0.00005 0.00020 0.00015 2.10191 A21 2.10005 -0.00005 0.00030 -0.00019 0.00011 2.10016 A22 2.08137 0.00000 -0.00025 -0.00001 -0.00026 2.08111 A23 2.08390 -0.00001 0.00026 -0.00016 0.00010 2.08400 A24 2.10585 -0.00006 0.00074 -0.00003 0.00071 2.10656 A25 2.09344 0.00007 -0.00100 0.00019 -0.00081 2.09263 A26 2.12690 0.00005 -0.00087 -0.00061 -0.00150 2.12540 A27 2.03018 -0.00010 0.00206 0.00057 0.00261 2.03279 A28 2.12610 0.00005 -0.00113 0.00004 -0.00111 2.12499 A29 2.07264 0.00154 -0.01283 -0.00049 -0.01331 2.05933 A30 2.11258 -0.00047 0.00249 -0.00112 0.00136 2.11394 A31 2.09693 0.00047 -0.00421 -0.00028 -0.00449 2.09243 A32 2.07214 0.00000 0.00186 0.00142 0.00327 2.07541 A33 2.09978 -0.00001 -0.00094 -0.00053 -0.00147 2.09832 A34 2.07971 0.00006 0.00162 0.00126 0.00288 2.08260 A35 2.10369 -0.00004 -0.00068 -0.00074 -0.00142 2.10227 A36 2.12084 -0.00003 -0.00023 -0.00044 -0.00068 2.12017 A37 2.07832 0.00000 0.00020 0.00021 0.00041 2.07873 A38 2.08401 0.00003 0.00003 0.00024 0.00026 2.08428 A39 2.05281 0.00002 0.00105 0.00056 0.00161 2.05441 A40 2.11298 0.00004 -0.00070 -0.00010 -0.00080 2.11218 A41 2.11718 -0.00006 -0.00037 -0.00047 -0.00084 2.11635 A42 2.12067 0.00009 -0.00195 -0.00034 -0.00229 2.11838 A43 2.08405 -0.00005 0.00024 -0.00013 0.00011 2.08416 A44 2.07846 -0.00004 0.00171 0.00047 0.00218 2.08064 A45 2.10005 -0.00006 0.00020 -0.00068 -0.00049 2.09956 A46 2.07942 -0.00001 -0.00015 -0.00001 -0.00017 2.07925 A47 2.10371 0.00007 -0.00005 0.00070 0.00064 2.10435 A48 1.94515 -0.00003 0.00038 -0.00016 0.00022 1.94537 A49 1.94691 -0.00003 0.00042 0.00002 0.00044 1.94735 A50 1.94647 0.00005 -0.00131 -0.00018 -0.00149 1.94498 A51 1.88181 0.00002 -0.00005 0.00014 0.00009 1.88191 A52 1.87120 -0.00001 0.00020 -0.00002 0.00019 1.87138 A53 1.86834 -0.00001 0.00038 0.00022 0.00059 1.86893 A54 1.86290 0.00010 0.00011 0.00013 0.00024 1.86314 D1 3.09840 0.00010 0.01277 0.01595 0.02871 3.12711 D2 -1.11024 0.00013 0.01306 0.01629 0.02936 -1.08089 D3 1.02127 0.00010 0.01363 0.01648 0.03011 1.05138 D4 -3.07989 -0.00019 -0.01609 -0.02105 -0.03714 -3.11703 D5 0.06474 -0.00018 -0.01766 -0.02148 -0.03914 0.02560 D6 -3.13694 -0.00001 0.00001 -0.00012 -0.00011 -3.13705 D7 0.00418 -0.00001 0.00077 -0.00007 0.00069 0.00487 D8 0.00181 -0.00002 0.00148 0.00029 0.00177 0.00357 D9 -3.14026 -0.00002 0.00224 0.00034 0.00257 -3.13769 D10 3.13799 -0.00001 0.00129 0.00035 0.00164 3.13963 D11 -0.00214 -0.00001 0.00133 0.00010 0.00143 -0.00071 D12 -0.00036 0.00000 -0.00039 -0.00011 -0.00050 -0.00086 D13 -3.14049 0.00000 -0.00034 -0.00036 -0.00071 -3.14120 D14 -0.00169 0.00002 -0.00154 -0.00042 -0.00196 -0.00366 D15 3.13619 0.00006 -0.00817 -0.00224 -0.01042 3.12576 D16 3.14038 0.00002 -0.00231 -0.00047 -0.00278 3.13760 D17 -0.00493 0.00006 -0.00894 -0.00228 -0.01124 -0.01617 D18 0.00801 -0.00004 -0.00730 -0.00618 -0.01348 -0.00547 D19 -3.13406 -0.00004 -0.00654 -0.00613 -0.01267 3.13646 D20 0.00016 0.00000 0.00055 0.00039 0.00094 0.00111 D21 3.14104 0.00001 0.00011 0.00057 0.00069 -3.14146 D22 -3.13766 -0.00005 0.00730 0.00224 0.00953 -3.12813 D23 0.00321 -0.00003 0.00686 0.00242 0.00927 0.01248 D24 -3.13344 0.00003 0.00243 -0.00115 0.00128 -3.13216 D25 0.01116 -0.00013 -0.00135 -0.00285 -0.00421 0.00695 D26 0.00434 0.00007 -0.00439 -0.00302 -0.00740 -0.00306 D27 -3.13424 -0.00009 -0.00817 -0.00471 -0.01289 3.13605 D28 0.00128 -0.00001 0.00053 -0.00022 0.00030 0.00159 D29 3.14157 0.00001 0.00030 0.00049 0.00079 -3.14083 D30 -3.13956 -0.00003 0.00098 -0.00041 0.00057 -3.13899 D31 0.00073 0.00000 0.00075 0.00030 0.00105 0.00178 D32 -0.00118 0.00001 -0.00061 0.00008 -0.00053 -0.00171 D33 3.13896 0.00002 -0.00065 0.00033 -0.00032 3.13864 D34 -3.14148 -0.00001 -0.00038 -0.00062 -0.00101 3.14070 D35 -0.00134 -0.00001 -0.00043 -0.00037 -0.00080 -0.00214 D36 -3.13758 -0.00021 0.00865 0.00100 0.00966 -3.12791 D37 0.00085 -0.00005 0.01267 0.00279 0.01545 0.01629 D38 1.47917 -0.00116 -0.02647 -0.05594 -0.08240 1.39677 D39 -1.72272 -0.00116 -0.02393 -0.05560 -0.07953 -1.80226 D40 3.09059 0.00003 0.00184 0.00050 0.00236 3.09295 D41 -0.04963 0.00005 0.00083 0.00146 0.00230 -0.04733 D42 0.00847 0.00002 -0.00043 0.00022 -0.00022 0.00824 D43 -3.13176 0.00004 -0.00145 0.00118 -0.00028 -3.13204 D44 -3.09608 0.00000 -0.00394 -0.00162 -0.00555 -3.10162 D45 0.05096 -0.00002 -0.00216 -0.00136 -0.00352 0.04745 D46 -0.01340 -0.00002 -0.00143 -0.00137 -0.00280 -0.01620 D47 3.13364 -0.00003 0.00035 -0.00111 -0.00077 3.13287 D48 -0.00368 0.00000 0.00101 0.00103 0.00205 -0.00163 D49 3.13318 0.00002 0.00014 0.00124 0.00138 3.13456 D50 3.13653 -0.00002 0.00205 0.00005 0.00211 3.13864 D51 -0.00980 0.00000 0.00117 0.00027 0.00144 -0.00836 D52 0.00356 -0.00002 0.00028 -0.00108 -0.00080 0.00276 D53 -3.11606 -0.00002 0.00142 -0.00071 0.00072 -3.11534 D54 -3.13328 -0.00004 0.00116 -0.00129 -0.00013 -3.13341 D55 0.03029 -0.00004 0.00230 -0.00092 0.00139 0.03168 D56 -0.00858 0.00002 -0.00216 -0.00010 -0.00226 -0.01084 D57 3.13234 0.00002 -0.00194 0.00009 -0.00185 3.13049 D58 3.11097 0.00002 -0.00331 -0.00046 -0.00378 3.10720 D59 -0.03128 0.00003 -0.00309 -0.00028 -0.00337 -0.03466 D60 -2.76198 0.00002 0.00025 0.00351 0.00377 -2.75821 D61 -0.65756 0.00001 0.00075 0.00360 0.00435 -0.65321 D62 1.43060 0.00002 0.00062 0.00377 0.00439 1.43499 D63 0.40240 0.00002 0.00143 0.00389 0.00531 0.40771 D64 2.50683 0.00001 0.00192 0.00397 0.00589 2.51272 D65 -1.68820 0.00002 0.00180 0.00414 0.00593 -1.68227 D66 0.01375 0.00000 0.00276 0.00131 0.00407 0.01783 D67 -3.13336 0.00001 0.00096 0.00105 0.00201 -3.13135 D68 -3.12718 0.00000 0.00255 0.00112 0.00367 -3.12351 D69 0.00889 0.00001 0.00074 0.00086 0.00160 0.01050 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.207604 0.001800 NO RMS Displacement 0.050020 0.001200 NO Predicted change in Energy=-1.172950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414456 0.776266 -0.017030 2 8 0 -0.116775 -0.003617 1.131099 3 6 0 1.106221 0.172411 1.735761 4 6 0 1.305694 -0.675537 2.846428 5 6 0 2.500005 -0.613905 3.573343 6 6 0 3.491592 0.302571 3.171947 7 6 0 3.292185 1.129864 2.080056 8 6 0 2.092084 1.070518 1.352114 9 1 0 1.943868 1.724651 0.499677 10 1 0 4.062118 1.833012 1.777000 11 1 0 4.411291 0.337965 3.745526 12 6 0 2.692849 -1.485177 4.740043 13 7 0 3.768469 -1.451310 5.437897 14 6 0 3.876735 -2.342052 6.540533 15 6 0 4.225830 -3.683201 6.354554 16 6 0 4.383330 -4.526300 7.453642 17 6 0 4.201408 -4.063216 8.762080 18 6 0 3.850606 -2.718461 8.933993 19 6 0 3.699472 -1.863170 7.844418 20 1 0 3.436269 -0.819867 7.993383 21 1 0 3.692127 -2.331765 9.938638 22 6 0 4.407727 -4.977924 9.948020 23 1 0 3.874433 -4.613661 10.832611 24 1 0 4.055596 -5.994505 9.738953 25 1 0 5.470117 -5.053352 10.216871 26 1 0 4.648802 -5.568497 7.287513 27 1 0 4.373819 -4.059640 5.346076 28 1 0 1.868804 -2.163532 4.984078 29 8 0 0.324252 -1.551463 3.199679 30 1 0 -0.407177 -1.422196 2.570095 31 1 0 -1.411411 0.471747 -0.340010 32 1 0 -0.419577 1.847565 0.220880 33 1 0 0.304930 0.585703 -0.823479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419518 0.000000 3 C 2.397786 1.375616 0.000000 4 C 3.642257 2.327498 1.411519 0.000000 5 C 4.828813 3.631053 2.436726 1.399494 0.000000 6 C 5.064699 4.156816 2.787394 2.416776 1.408648 7 C 4.273405 3.715684 2.411160 2.791585 2.428617 8 C 2.871216 2.466105 1.387699 2.429010 2.817364 9 H 2.593861 2.762582 2.153836 3.416930 3.901994 10 H 4.937101 4.610156 3.390667 3.877418 3.413861 11 H 6.134882 5.239780 3.871699 3.388259 2.142129 12 C 6.115489 4.807648 3.780303 2.483041 1.468841 13 N 7.226007 5.978247 4.840438 3.658251 2.405579 14 C 8.434445 7.118874 6.089672 4.799369 3.699472 15 C 9.056279 7.725415 6.777238 5.466278 4.487114 16 C 10.341513 8.982213 8.093917 6.747343 5.823269 17 C 11.036283 9.662241 8.768687 7.406515 6.458754 18 C 10.513072 9.164914 8.228204 6.907139 5.915222 19 C 9.257072 7.942942 6.941486 5.667500 4.608846 20 H 9.030085 7.770542 6.750672 5.572372 4.522805 21 H 11.208890 9.874247 8.957957 7.664046 6.699939 22 C 12.476633 11.088415 10.240463 8.863733 7.957423 23 H 12.851481 11.458690 10.645288 9.267489 8.401433 24 H 12.688731 11.286920 10.525243 9.130185 8.329794 25 H 13.166069 11.801035 10.875726 9.530536 8.524478 26 H 10.920117 9.569746 8.736696 7.405449 6.554416 27 H 8.664668 7.374468 6.451498 5.207090 4.304283 28 H 6.234322 4.842851 4.073049 2.664728 2.188592 29 O 4.038716 2.620945 2.392963 1.362080 2.398446 30 H 3.395070 2.041423 2.351437 1.888858 3.179866 31 H 1.091314 2.016485 3.276720 4.341923 5.638452 32 H 1.097410 2.084962 2.725631 4.029405 5.081516 33 H 1.097357 2.084588 2.713408 4.007551 5.058602 6 7 8 9 10 6 C 0.000000 7 C 1.384342 0.000000 8 C 2.420776 1.404872 0.000000 9 H 3.399822 2.160863 1.084669 0.000000 10 H 2.147936 1.085844 2.154753 2.475940 0.000000 11 H 1.084478 2.157149 3.412298 4.306578 2.496434 12 C 2.508576 3.777985 4.286089 5.370724 4.654557 13 N 2.878764 4.261971 5.085617 6.148326 4.926983 14 C 4.299969 5.682583 6.461448 7.534321 6.336937 15 C 5.153103 6.504508 7.223235 8.290465 7.170036 16 C 6.515067 7.877703 8.590857 9.663487 8.530433 17 C 7.128359 8.511416 9.258081 10.337465 9.142004 18 C 6.515880 7.880221 8.656423 9.721861 8.484291 19 C 5.154185 6.507841 7.303440 8.360611 7.113848 20 H 4.950674 6.228134 7.034689 8.053413 6.787700 21 H 7.264162 8.596519 9.373584 10.421368 9.170311 22 C 8.639334 10.022692 10.762688 11.843408 10.643020 23 H 9.110525 10.484956 11.196717 12.274803 11.117504 24 H 9.115746 10.487999 11.140421 12.223296 11.165247 25 H 9.068154 10.449081 11.291448 12.361214 10.983437 26 H 7.262675 8.592209 9.265112 10.323827 9.246204 27 H 4.953185 6.226376 6.890324 7.927816 6.896289 28 H 3.463946 4.615822 4.868275 5.935778 5.573899 29 O 3.670184 4.153516 3.662446 4.543798 5.239306 30 H 4.305513 4.520888 3.734087 4.440348 5.585694 31 H 6.033398 5.330445 3.936532 3.678687 6.024474 32 H 5.137416 4.212933 2.862155 2.383004 4.744187 33 H 5.118438 4.201228 2.856951 2.394590 4.736531 11 12 13 14 15 11 H 0.000000 12 C 2.695544 0.000000 13 N 2.545357 1.282617 0.000000 14 C 3.909003 2.318962 1.421602 0.000000 15 C 4.796999 3.128576 2.455765 1.398262 0.000000 16 C 6.116533 4.412457 3.727848 2.421021 1.394136 17 C 6.676844 5.009872 4.249668 2.828972 2.437455 18 C 6.047834 4.522235 3.719558 2.423018 2.779392 19 C 4.706654 3.285318 2.442485 1.400309 2.410241 20 H 4.509494 3.402872 2.653223 2.149844 3.392322 21 H 6.782278 5.361032 4.586688 3.403131 3.867412 22 C 8.168820 6.501009 5.760805 4.340592 3.823923 23 H 8.662193 6.950031 6.254169 4.856145 4.587180 24 H 8.726274 6.868786 6.262759 4.858219 4.101860 25 H 8.489153 7.102164 6.221648 4.837920 4.282879 26 H 6.891181 5.195080 4.598619 3.400590 2.145614 27 H 4.679967 3.133815 2.679228 2.150332 1.086570 28 H 3.775678 1.094883 2.078928 2.546804 3.121405 29 O 4.535612 2.826193 4.108806 4.940291 5.451592 30 H 5.262836 3.784547 5.065684 5.912902 6.395235 31 H 7.114307 6.817729 7.994592 9.122709 9.688099 32 H 6.167601 6.420062 7.459193 8.714884 9.475819 33 H 6.148120 6.398708 7.439781 8.692422 9.226112 16 17 18 19 20 16 C 0.000000 17 C 1.399840 0.000000 18 C 2.396564 1.400350 0.000000 19 C 2.777162 2.436030 1.393391 0.000000 20 H 3.863404 3.419889 2.158954 1.086254 0.000000 21 H 3.386584 2.154432 1.088100 2.146018 2.476957 22 C 2.535051 1.511858 2.538466 3.824717 4.696145 23 H 3.418192 2.167257 2.682741 4.065109 4.758789 24 H 2.735997 2.169198 3.379711 4.558949 5.496131 25 H 3.015680 2.169426 3.117740 4.352123 5.196424 26 H 1.088232 2.154154 3.386845 3.865336 4.951563 27 H 2.158633 3.420354 3.865962 3.394250 4.287583 28 H 4.243142 4.829403 4.453910 3.409268 3.649425 29 O 6.589535 7.230598 6.832234 5.750033 5.761900 30 H 7.512220 8.158107 7.765837 6.699068 6.674349 31 H 10.922476 11.615406 11.129842 9.927629 9.726957 32 H 10.770650 11.368506 10.723870 9.426264 9.077144 33 H 10.548774 11.343628 10.894841 9.625607 9.461393 21 22 23 24 25 21 H 0.000000 22 C 2.741227 0.000000 23 H 2.457533 1.095258 0.000000 24 H 3.686142 1.095966 1.770773 0.000000 25 H 3.262774 1.098473 1.765976 1.764949 0.000000 26 H 4.291867 2.735908 3.752209 2.557915 3.085623 27 H 4.953976 4.692791 5.537002 4.810648 5.090577 28 H 5.282090 6.245610 6.650640 6.485926 6.978727 29 O 7.573970 8.599739 8.957817 8.742176 9.379986 30 H 8.480981 9.500541 9.838028 9.602857 10.305390 31 H 11.813398 13.015561 13.365214 13.163816 13.759719 32 H 11.349349 12.826044 13.145143 13.119411 13.499295 33 H 11.653664 12.798909 13.252892 12.997368 13.430093 26 27 28 29 30 26 H 0.000000 27 H 2.474156 0.000000 28 H 4.962659 3.162494 0.000000 29 O 7.179741 5.224650 2.438104 0.000000 30 H 8.062802 6.125366 3.399556 0.973691 0.000000 31 H 11.462540 9.291605 6.786046 4.431173 3.614445 32 H 11.429075 9.172750 6.634278 4.580384 4.026202 33 H 11.069399 8.729173 6.612996 4.555617 4.006881 31 32 33 31 H 0.000000 32 H 1.786395 0.000000 33 H 1.786772 1.791059 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.939936 -1.027207 -0.100242 2 8 0 4.541989 -1.269888 -0.143629 3 6 0 3.692790 -0.193736 -0.029269 4 6 0 2.328647 -0.555526 -0.053910 5 6 0 1.337879 0.427738 0.046859 6 6 0 1.729846 1.774496 0.176834 7 6 0 3.069151 2.123715 0.203518 8 6 0 4.063943 1.137231 0.099111 9 1 0 5.110712 1.420807 0.118236 10 1 0 3.362594 3.164247 0.304714 11 1 0 0.950118 2.524280 0.253911 12 6 0 -0.079776 0.046167 0.000471 13 7 0 -1.016922 0.918322 0.079275 14 6 0 -2.361467 0.458073 0.042957 15 6 0 -2.974292 -0.073669 1.181742 16 6 0 -4.311494 -0.465871 1.140712 17 6 0 -5.074677 -0.339938 -0.026012 18 6 0 -4.448249 0.192725 -1.159520 19 6 0 -3.115237 0.597303 -1.128927 20 1 0 -2.645010 1.017584 -2.013346 21 1 0 -5.012636 0.293276 -2.084354 22 6 0 -6.533223 -0.737181 -0.049581 23 1 0 -6.874759 -0.947843 -1.068681 24 1 0 -6.717350 -1.630918 0.557440 25 1 0 -7.173346 0.061370 0.349418 26 1 0 -4.768273 -0.883555 2.035777 27 1 0 -2.398142 -0.176344 2.097245 28 1 0 -0.294380 -1.022048 -0.107372 29 8 0 1.990725 -1.869342 -0.176202 30 1 0 2.824260 -2.369215 -0.234694 31 1 0 6.419853 -2.003040 -0.191870 32 1 0 6.257617 -0.385091 -0.931551 33 1 0 6.232829 -0.563851 0.850393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4056713 0.1460930 0.1386167 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.9670176495 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.026517 -0.000719 0.000150 Ang= -3.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 12 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806946299 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0095 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 -0.000244123 0.000045369 -0.000086714 2 8 -0.000003751 -0.000191640 -0.000075496 3 6 -0.000224265 -0.000264872 -0.000020043 4 6 -0.001080413 -0.000415981 -0.000451861 5 6 0.000212187 0.000144940 0.001468873 6 6 0.000611149 0.000701269 -0.000615409 7 6 0.000348650 0.000072381 0.000095076 8 6 0.000041317 0.000561536 -0.000549551 9 1 -0.000115393 -0.000106636 -0.000027099 10 1 0.000039811 0.000013906 0.000050253 11 1 -0.000064722 -0.000115656 0.000201307 12 6 0.004171765 -0.000383407 0.000461581 13 7 -0.004129217 -0.002910104 0.002743709 14 6 -0.000080224 0.005405329 -0.003520054 15 6 -0.000320692 -0.002550120 -0.000637779 16 6 0.000016753 -0.000356399 -0.000176530 17 6 0.000181047 -0.000893238 0.000589819 18 6 -0.000029967 0.000411453 -0.000307305 19 6 0.000565239 0.000690763 0.001126223 20 1 -0.000010743 0.000003185 -0.000054486 21 1 0.000086974 0.000081449 0.000005275 22 6 -0.000098587 0.000146255 -0.000079405 23 1 -0.000035046 0.000040228 0.000007112 24 1 0.000044568 -0.000022462 -0.000062025 25 1 0.000027090 -0.000072566 0.000118785 26 1 0.000104109 -0.000021584 -0.000004670 27 1 0.000117632 0.000136816 0.000059941 28 1 -0.000290242 -0.000451381 -0.000324102 29 8 0.000097658 0.000262539 0.000141551 30 1 -0.000088084 -0.000037485 -0.000099747 31 1 -0.000017691 0.000006106 0.000021334 32 1 0.000090584 0.000020487 -0.000009669 33 1 0.000076625 0.000049520 0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405329 RMS 0.001053385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004115902 RMS 0.000591279 Search for a local minimum. Step number 8 out of a maximum of 167 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 4 5 6 7 8 DE= -1.46D-04 DEPred=-1.17D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.4000D+00 4.3413D-01 Trust test= 1.24D+00 RLast= 1.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00634 0.01606 0.01919 0.02116 Eigenvalues --- 0.02260 0.02616 0.02641 0.02738 0.02773 Eigenvalues --- 0.02800 0.02820 0.02830 0.02834 0.02835 Eigenvalues --- 0.02838 0.02839 0.02842 0.02852 0.02856 Eigenvalues --- 0.02873 0.02892 0.02929 0.02974 0.03553 Eigenvalues --- 0.05041 0.07036 0.07084 0.10157 0.10676 Eigenvalues --- 0.15943 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16032 0.16055 0.16425 Eigenvalues --- 0.21724 0.22082 0.22116 0.22749 0.23295 Eigenvalues --- 0.23595 0.24168 0.24852 0.24977 0.24994 Eigenvalues --- 0.25010 0.25160 0.25256 0.25948 0.31330 Eigenvalues --- 0.31991 0.32059 0.32099 0.32160 0.32190 Eigenvalues --- 0.32222 0.33166 0.33192 0.33204 0.33269 Eigenvalues --- 0.33299 0.33318 0.33339 0.33519 0.43428 Eigenvalues --- 0.49771 0.49791 0.50084 0.50266 0.50558 Eigenvalues --- 0.51970 0.53004 0.53391 0.55005 0.55967 Eigenvalues --- 0.56118 0.56204 0.56391 0.56951 0.57286 Eigenvalues --- 0.60804 0.77380 1.44120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.18423760D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.57957 3.51109 -1.38295 -0.54857 Iteration 1 RMS(Cart)= 0.02259589 RMS(Int)= 0.00016514 Iteration 2 RMS(Cart)= 0.00034828 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68250 0.00014 -0.00024 -0.00052 -0.00076 2.68174 R2 2.06228 0.00001 0.00008 -0.00032 -0.00024 2.06205 R3 2.07380 0.00002 0.00007 -0.00043 -0.00036 2.07344 R4 2.07370 0.00003 0.00002 -0.00025 -0.00023 2.07347 R5 2.59954 0.00016 -0.00037 -0.00013 -0.00050 2.59903 R6 2.66738 0.00031 -0.00062 0.00046 -0.00016 2.66722 R7 2.62237 0.00062 -0.00156 0.00180 0.00023 2.62260 R8 2.64466 0.00124 -0.00305 0.00271 -0.00034 2.64433 R9 2.57396 -0.00014 -0.00004 0.00090 0.00087 2.57482 R10 2.66196 0.00096 -0.00216 0.00198 -0.00017 2.66179 R11 2.77571 0.00044 0.00015 -0.00353 -0.00338 2.77233 R12 2.61603 0.00027 -0.00081 0.00169 0.00087 2.61690 R13 2.04937 0.00005 0.00002 -0.00062 -0.00060 2.04877 R14 2.65482 0.00061 -0.00129 0.00112 -0.00017 2.65465 R15 2.05195 0.00002 0.00007 -0.00040 -0.00033 2.05162 R16 2.04973 -0.00003 0.00033 -0.00058 -0.00025 2.04948 R17 2.42380 -0.00308 0.00444 0.00056 0.00499 2.42879 R18 2.06903 0.00043 -0.00148 0.00025 -0.00123 2.06780 R19 2.68644 -0.00412 0.00359 0.01391 0.01750 2.70393 R20 2.64233 0.00255 -0.00424 -0.00247 -0.00671 2.63562 R21 2.64620 0.00083 -0.00180 0.00144 -0.00036 2.64585 R22 2.63453 0.00036 -0.00140 0.00371 0.00230 2.63684 R23 2.05332 -0.00009 0.00048 -0.00063 -0.00015 2.05317 R24 2.64531 0.00047 -0.00083 -0.00031 -0.00114 2.64417 R25 2.05646 0.00005 -0.00008 -0.00030 -0.00038 2.05608 R26 2.64628 0.00092 -0.00210 0.00331 0.00120 2.64748 R27 2.85700 -0.00008 0.00009 0.00085 0.00094 2.85794 R28 2.63313 0.00016 -0.00038 0.00025 -0.00013 2.63300 R29 2.05621 0.00002 0.00014 -0.00071 -0.00058 2.05563 R30 2.05272 0.00000 0.00006 -0.00018 -0.00012 2.05260 R31 2.06974 0.00004 -0.00004 -0.00026 -0.00030 2.06944 R32 2.07108 0.00002 0.00012 -0.00056 -0.00044 2.07064 R33 2.07581 0.00006 -0.00004 -0.00048 -0.00052 2.07529 R34 1.84001 0.00013 -0.00038 0.00031 -0.00008 1.83993 A1 1.85214 0.00003 -0.00030 0.00018 -0.00012 1.85202 A2 1.94117 -0.00003 0.00021 0.00024 0.00045 1.94162 A3 1.94069 -0.00003 0.00001 0.00051 0.00053 1.94122 A4 1.90954 0.00004 -0.00026 0.00039 0.00014 1.90967 A5 1.91020 0.00007 -0.00036 -0.00103 -0.00138 1.90882 A6 1.90912 -0.00007 0.00065 -0.00032 0.00033 1.90945 A7 2.06197 0.00001 -0.00108 0.00191 0.00084 2.06280 A8 1.97647 -0.00004 0.00094 -0.00164 -0.00070 1.97577 A9 2.20546 -0.00009 -0.00058 0.00182 0.00123 2.20669 A10 2.10126 0.00013 -0.00035 -0.00018 -0.00053 2.10073 A11 2.09769 0.00000 -0.00041 0.00115 0.00076 2.09845 A12 2.08124 -0.00002 0.00041 -0.00030 0.00010 2.08134 A13 2.10426 0.00002 0.00000 -0.00085 -0.00087 2.10339 A14 2.07301 -0.00031 0.00133 -0.00142 -0.00013 2.07288 A15 2.09265 -0.00014 0.00062 0.00025 0.00078 2.09343 A16 2.11746 0.00044 -0.00182 0.00113 -0.00077 2.11669 A17 2.10850 0.00013 -0.00066 0.00027 -0.00037 2.10813 A18 2.05725 -0.00030 0.00184 -0.00053 0.00130 2.05855 A19 2.11744 0.00016 -0.00118 0.00026 -0.00093 2.11651 A20 2.10191 0.00007 -0.00026 0.00046 0.00020 2.10212 A21 2.10016 -0.00009 0.00060 -0.00049 0.00011 2.10028 A22 2.08111 0.00002 -0.00035 0.00003 -0.00032 2.08079 A23 2.08400 -0.00003 0.00035 -0.00028 0.00006 2.08405 A24 2.10656 -0.00014 0.00077 -0.00009 0.00068 2.10724 A25 2.09263 0.00017 -0.00112 0.00038 -0.00074 2.09189 A26 2.12540 0.00022 -0.00079 -0.00119 -0.00203 2.12337 A27 2.03279 -0.00036 0.00200 0.00089 0.00285 2.03564 A28 2.12499 0.00014 -0.00112 0.00026 -0.00090 2.12409 A29 2.05933 0.00258 -0.01259 0.00405 -0.00854 2.05079 A30 2.11394 -0.00018 0.00330 -0.00525 -0.00197 2.11198 A31 2.09243 0.00050 -0.00358 0.00255 -0.00104 2.09139 A32 2.07541 -0.00032 0.00042 0.00272 0.00314 2.07855 A33 2.09832 0.00004 -0.00046 -0.00119 -0.00166 2.09666 A34 2.08260 -0.00010 0.00034 0.00263 0.00296 2.08556 A35 2.10227 0.00006 0.00013 -0.00144 -0.00131 2.10096 A36 2.12017 -0.00006 0.00038 -0.00058 -0.00021 2.11996 A37 2.07873 0.00003 -0.00015 0.00012 -0.00002 2.07871 A38 2.08428 0.00003 -0.00024 0.00046 0.00023 2.08450 A39 2.05441 -0.00001 0.00049 0.00098 0.00146 2.05588 A40 2.11218 0.00014 -0.00085 -0.00015 -0.00100 2.11118 A41 2.11635 -0.00013 0.00034 -0.00084 -0.00049 2.11585 A42 2.11838 0.00056 -0.00191 -0.00085 -0.00277 2.11561 A43 2.08416 -0.00022 0.00051 -0.00002 0.00049 2.08465 A44 2.08064 -0.00034 0.00140 0.00088 0.00228 2.08292 A45 2.09956 -0.00021 0.00110 -0.00110 0.00000 2.09956 A46 2.07925 0.00005 -0.00018 -0.00003 -0.00023 2.07903 A47 2.10435 0.00016 -0.00091 0.00114 0.00022 2.10457 A48 1.94537 -0.00008 0.00057 -0.00035 0.00022 1.94559 A49 1.94735 -0.00008 0.00058 0.00000 0.00058 1.94793 A50 1.94498 0.00020 -0.00121 -0.00046 -0.00167 1.94332 A51 1.88191 0.00006 -0.00022 0.00028 0.00006 1.88196 A52 1.87138 -0.00005 0.00021 -0.00009 0.00012 1.87150 A53 1.86893 -0.00006 0.00006 0.00068 0.00074 1.86968 A54 1.86314 0.00005 -0.00159 0.00233 0.00074 1.86388 D1 3.12711 0.00004 -0.00589 0.03047 0.02457 -3.13150 D2 -1.08089 0.00009 -0.00627 0.03119 0.02491 -1.05597 D3 1.05138 -0.00005 -0.00529 0.03131 0.02602 1.07740 D4 -3.11703 -0.00011 0.00864 -0.03736 -0.02872 3.13744 D5 0.02560 -0.00008 0.00729 -0.03726 -0.02997 -0.00437 D6 -3.13705 -0.00002 0.00026 0.00031 0.00057 -3.13648 D7 0.00487 -0.00004 0.00110 0.00041 0.00150 0.00638 D8 0.00357 -0.00005 0.00153 0.00022 0.00174 0.00531 D9 -3.13769 -0.00006 0.00237 0.00032 0.00267 -3.13501 D10 3.13963 -0.00002 0.00115 -0.00043 0.00072 3.14035 D11 -0.00071 -0.00003 0.00147 -0.00048 0.00098 0.00027 D12 -0.00086 0.00002 -0.00030 -0.00032 -0.00062 -0.00147 D13 -3.14120 0.00000 0.00002 -0.00038 -0.00035 -3.14155 D14 -0.00366 0.00005 -0.00164 -0.00011 -0.00175 -0.00540 D15 3.12576 0.00022 -0.00691 -0.00312 -0.01007 3.11569 D16 3.13760 0.00006 -0.00249 -0.00021 -0.00269 3.13491 D17 -0.01617 0.00023 -0.00775 -0.00323 -0.01102 -0.02719 D18 -0.00547 0.00005 -0.00070 -0.01144 -0.01213 -0.01760 D19 3.13646 0.00003 0.00014 -0.01133 -0.01120 3.12526 D20 0.00111 -0.00001 0.00056 0.00012 0.00067 0.00178 D21 -3.14146 0.00000 -0.00040 0.00129 0.00088 -3.14058 D22 -3.12813 -0.00018 0.00595 0.00318 0.00910 -3.11903 D23 0.01248 -0.00017 0.00499 0.00435 0.00931 0.02180 D24 -3.13216 -0.00008 -0.00042 0.00545 0.00503 -3.12713 D25 0.00695 -0.00007 0.00623 -0.01225 -0.00604 0.00091 D26 -0.00306 0.00009 -0.00586 0.00234 -0.00350 -0.00656 D27 3.13605 0.00011 0.00079 -0.01536 -0.01457 3.12148 D28 0.00159 -0.00003 0.00067 -0.00023 0.00044 0.00202 D29 -3.14083 0.00000 -0.00044 0.00147 0.00104 -3.13979 D30 -3.13899 -0.00004 0.00167 -0.00144 0.00022 -3.13878 D31 0.00178 -0.00002 0.00056 0.00026 0.00082 0.00260 D32 -0.00171 0.00002 -0.00080 0.00033 -0.00047 -0.00217 D33 3.13864 0.00004 -0.00112 0.00039 -0.00072 3.13791 D34 3.14070 0.00000 0.00030 -0.00135 -0.00106 3.13964 D35 -0.00214 0.00001 -0.00002 -0.00130 -0.00132 -0.00346 D36 -3.12791 -0.00063 0.01519 -0.00514 0.01008 -3.11784 D37 0.01629 -0.00064 0.00823 0.01350 0.02170 0.03800 D38 1.39677 -0.00177 0.04514 -0.08437 -0.03921 1.35756 D39 -1.80226 -0.00184 0.04749 -0.08385 -0.03638 -1.83864 D40 3.09295 0.00000 0.00177 0.00061 0.00241 3.09536 D41 -0.04733 0.00006 -0.00106 0.00216 0.00112 -0.04621 D42 0.00824 0.00004 -0.00034 0.00010 -0.00026 0.00798 D43 -3.13204 0.00010 -0.00318 0.00165 -0.00155 -3.13359 D44 -3.10162 0.00004 -0.00219 -0.00185 -0.00402 -3.10565 D45 0.04745 0.00003 -0.00097 -0.00260 -0.00355 0.04390 D46 -0.01620 -0.00002 0.00021 -0.00161 -0.00142 -0.01762 D47 3.13287 -0.00004 0.00144 -0.00236 -0.00094 3.13193 D48 -0.00163 0.00000 -0.00071 0.00154 0.00085 -0.00078 D49 3.13456 0.00003 -0.00173 0.00250 0.00078 3.13534 D50 3.13864 -0.00007 0.00217 -0.00002 0.00216 3.14079 D51 -0.00836 -0.00004 0.00115 0.00094 0.00209 -0.00627 D52 0.00276 -0.00005 0.00184 -0.00160 0.00024 0.00300 D53 -3.11534 -0.00006 0.00280 -0.00109 0.00171 -3.11362 D54 -3.13341 -0.00008 0.00286 -0.00256 0.00031 -3.13310 D55 0.03168 -0.00009 0.00383 -0.00206 0.00178 0.03346 D56 -0.01084 0.00006 -0.00198 0.00007 -0.00191 -0.01275 D57 3.13049 0.00007 -0.00220 0.00013 -0.00208 3.12842 D58 3.10720 0.00008 -0.00296 -0.00043 -0.00339 3.10381 D59 -0.03466 0.00008 -0.00318 -0.00037 -0.00356 -0.03821 D60 -2.75821 0.00005 -0.00462 0.00544 0.00082 -2.75739 D61 -0.65321 0.00002 -0.00411 0.00555 0.00145 -0.65176 D62 1.43499 0.00003 -0.00446 0.00611 0.00165 1.43665 D63 0.40771 0.00004 -0.00361 0.00593 0.00232 0.41003 D64 2.51272 0.00001 -0.00310 0.00605 0.00294 2.51566 D65 -1.68227 0.00001 -0.00345 0.00660 0.00315 -1.67912 D66 0.01783 -0.00003 0.00100 0.00151 0.00250 0.02033 D67 -3.13135 -0.00001 -0.00024 0.00226 0.00201 -3.12934 D68 -3.12351 -0.00003 0.00122 0.00145 0.00267 -3.12084 D69 0.01050 -0.00001 -0.00002 0.00220 0.00218 0.01268 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.084710 0.001800 NO RMS Displacement 0.022644 0.001200 NO Predicted change in Energy=-2.068081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420447 0.770270 -0.011670 2 8 0 -0.102245 -0.032899 1.114191 3 6 0 1.115319 0.157489 1.724829 4 6 0 1.319911 -0.691103 2.833963 5 6 0 2.508865 -0.616791 3.568099 6 6 0 3.491814 0.312041 3.174247 7 6 0 3.288236 1.139520 2.082681 8 6 0 2.092707 1.068057 1.348504 9 1 0 1.941854 1.723007 0.497327 10 1 0 4.051535 1.851667 1.784512 11 1 0 4.408174 0.357707 3.751833 12 6 0 2.701425 -1.478991 4.739328 13 7 0 3.773464 -1.426962 5.446377 14 6 0 3.880215 -2.328992 6.551957 15 6 0 4.203756 -3.671340 6.355383 16 6 0 4.357258 -4.522432 7.450413 17 6 0 4.194599 -4.062066 8.761698 18 6 0 3.867029 -2.712198 8.944217 19 6 0 3.722696 -1.850973 7.858488 20 1 0 3.479652 -0.803574 8.012411 21 1 0 3.722137 -2.328653 9.951787 22 6 0 4.398849 -4.985837 9.941594 23 1 0 3.879039 -4.618760 10.832824 24 1 0 4.031282 -5.996415 9.731221 25 1 0 5.462570 -5.075780 10.199364 26 1 0 4.603975 -5.567923 7.277539 27 1 0 4.334894 -4.047484 5.344552 28 1 0 1.881014 -2.158999 4.988042 29 8 0 0.348393 -1.582026 3.178810 30 1 0 -0.386003 -1.453802 2.552537 31 1 0 -1.419600 0.466282 -0.327859 32 1 0 -0.429032 1.835858 0.249748 33 1 0 0.287900 0.602025 -0.832560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419117 0.000000 3 C 2.397812 1.375350 0.000000 4 C 3.641713 2.326666 1.411433 0.000000 5 C 4.829031 3.630494 2.437032 1.399317 0.000000 6 C 5.066145 4.156931 2.787908 2.416455 1.408559 7 C 4.275158 3.715898 2.411227 2.791041 2.428686 8 C 2.873098 2.466743 1.387820 2.428671 2.817535 9 H 2.597547 2.764429 2.154245 3.416812 3.902025 10 H 4.939059 4.610293 3.390452 3.876699 3.413839 11 H 6.135938 5.239619 3.871915 3.388193 2.142611 12 C 6.113693 4.805556 3.779022 2.481888 1.467054 13 N 7.225440 5.977656 4.840056 3.658704 2.404894 14 C 8.436960 7.120486 6.093308 4.802220 3.703463 15 C 9.036067 7.697402 6.755769 5.440476 4.468991 16 C 10.320942 8.954931 8.074289 6.724298 5.808869 17 C 11.028241 9.653052 8.763797 7.400356 6.456399 18 C 10.522259 9.178403 8.241758 6.921549 5.927730 19 C 9.272320 7.963737 6.960898 5.688983 4.626449 20 H 9.059450 7.810850 6.785824 5.611904 4.552937 21 H 11.226522 9.899470 8.981049 7.688673 6.719671 22 C 12.466989 11.077657 10.234774 8.856806 7.955001 23 H 12.850302 11.460043 10.649238 9.271322 8.406508 24 H 12.670037 11.265113 10.510742 9.114277 8.321189 25 H 13.154900 11.787204 10.867541 9.520302 8.519427 26 H 10.888070 9.527427 8.705381 7.369792 6.531703 27 H 8.632099 7.328100 6.414815 5.163185 4.273151 28 H 6.234939 4.843588 4.074428 2.666386 2.188342 29 O 4.037767 2.620214 2.393354 1.362538 2.398095 30 H 3.394531 2.041648 2.352728 1.889723 3.179970 31 H 1.091189 2.015965 3.276384 4.340688 5.637763 32 H 1.097219 2.084779 2.716211 4.015283 5.065390 33 H 1.097234 2.084510 2.724422 4.022514 5.077794 6 7 8 9 10 6 C 0.000000 7 C 1.384804 0.000000 8 C 2.421239 1.404782 0.000000 9 H 3.399869 2.160220 1.084536 0.000000 10 H 2.148278 1.085671 2.154333 2.474702 0.000000 11 H 1.084161 2.156748 3.412034 4.305646 2.495889 12 C 2.506390 3.776073 4.284353 5.368828 4.652635 13 N 2.875071 4.258724 5.083564 6.145746 4.923005 14 C 4.305210 5.688184 6.466146 7.538865 6.343168 15 C 5.147214 6.499119 7.210219 8.278406 7.170749 16 C 6.512045 7.874838 8.579922 9.653243 8.533759 17 C 7.130661 8.513945 9.256973 10.336429 9.147340 18 C 6.525286 7.889956 8.667953 9.732795 8.492601 19 C 5.164692 6.518570 7.318299 8.374451 7.121156 20 H 4.965136 6.242913 7.059340 8.076195 6.794415 21 H 7.277456 8.610420 9.391974 10.438974 9.180847 22 C 8.642176 10.025765 10.761464 11.842280 10.649416 23 H 9.116827 10.491513 11.201928 12.279788 11.125112 24 H 9.114908 10.486842 11.132600 12.215564 11.168840 25 H 9.069992 10.451709 11.288952 12.359145 10.990463 26 H 7.255886 8.585309 9.246414 10.306107 9.248181 27 H 4.942314 6.216133 6.867646 7.907010 6.895952 28 H 3.462740 4.615369 4.868773 5.936346 5.573079 29 O 3.669960 4.153431 3.662730 4.544525 5.239043 30 H 4.306065 4.521739 3.735435 4.442401 5.586388 31 H 6.034114 5.331761 3.938100 3.682345 6.026170 32 H 5.123256 4.202691 2.855863 2.386448 4.736162 33 H 5.138450 4.217766 2.869069 2.400159 4.751381 11 12 13 14 15 11 H 0.000000 12 C 2.694735 0.000000 13 N 2.541530 1.285259 0.000000 14 C 3.916348 2.323288 1.430860 0.000000 15 C 4.801404 3.110471 2.459406 1.394711 0.000000 16 C 6.123548 4.399352 3.733486 2.417845 1.395354 17 C 6.684216 5.008124 4.255876 2.825834 2.437847 18 C 6.056236 4.534371 3.727663 2.422794 2.781258 19 C 4.713041 3.303108 2.449621 1.400121 2.409249 20 H 4.512566 3.431457 2.656966 2.149483 3.390302 21 H 6.791657 5.378987 4.595041 3.403504 3.868964 22 C 8.177205 6.499445 5.767467 4.337908 3.824509 23 H 8.670965 6.955258 6.261991 4.854778 4.588085 24 H 8.733269 6.862553 6.269471 4.855979 4.102682 25 H 8.497363 7.097380 6.225580 4.832419 4.281734 26 H 6.897973 5.175092 4.603310 3.397201 2.146526 27 H 4.684851 3.103493 2.681922 2.148900 1.086490 28 H 3.774726 1.094232 2.080220 2.543920 3.090619 29 O 4.535718 2.825349 4.110598 4.940632 5.414765 30 H 5.263459 3.783504 5.067168 5.912861 6.359638 31 H 7.114677 6.814934 7.993377 9.123237 9.664770 32 H 6.152080 6.398774 7.437198 8.696747 9.437729 33 H 6.168712 6.418853 7.462640 8.719328 9.233748 16 17 18 19 20 16 C 0.000000 17 C 1.399236 0.000000 18 C 2.397649 1.400985 0.000000 19 C 2.775949 2.434628 1.393323 0.000000 20 H 3.862116 3.419115 2.158974 1.086189 0.000000 21 H 3.387169 2.155053 1.087795 2.147110 2.479081 22 C 2.534256 1.512357 2.539100 3.824119 4.696593 23 H 3.417408 2.167730 2.683647 4.065927 4.761290 24 H 2.735136 2.169874 3.381189 4.559281 5.497654 25 H 3.014073 2.168467 3.115713 4.348131 5.192925 26 H 1.088028 2.153583 3.387635 3.863920 4.950067 27 H 2.158872 3.420055 3.867747 3.394012 4.286241 28 H 4.216737 4.818175 4.461121 3.424344 3.679624 29 O 6.554662 7.218902 6.848212 5.775608 5.811581 30 H 7.476912 8.144853 7.779808 6.722519 6.721333 31 H 10.897747 11.603672 11.136542 9.941285 9.755784 32 H 10.732474 11.340933 10.711430 9.419261 9.083136 33 H 10.555917 11.360714 10.926097 9.661746 9.507708 21 22 23 24 25 21 H 0.000000 22 C 2.742019 0.000000 23 H 2.458746 1.095098 0.000000 24 H 3.687370 1.095733 1.770492 0.000000 25 H 3.261458 1.098197 1.765704 1.765024 0.000000 26 H 4.292098 2.734609 3.750532 2.555804 3.084874 27 H 4.955447 4.692269 5.536722 4.809717 5.089031 28 H 5.296912 6.234434 6.648609 6.468938 6.963693 29 O 7.603475 8.586464 8.959417 8.716915 9.362121 30 H 8.508295 9.485158 9.837209 9.575032 10.285839 31 H 11.828789 13.001600 13.360167 13.140154 13.744131 32 H 11.344819 12.797493 13.123378 13.081943 13.471324 33 H 11.691236 12.814308 13.275318 13.005606 13.443140 26 27 28 29 30 26 H 0.000000 27 H 2.473980 0.000000 28 H 4.927177 3.116889 0.000000 29 O 7.127198 5.163440 2.440317 0.000000 30 H 8.009464 6.067075 3.401228 0.973651 0.000000 31 H 11.425287 9.255513 6.785644 4.429231 3.612718 32 H 11.381432 9.125005 6.614123 4.567901 4.015788 33 H 11.066638 8.726558 6.636315 4.567803 4.017394 31 32 33 31 H 0.000000 32 H 1.786223 0.000000 33 H 1.785695 1.791013 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.935180 -1.033838 -0.141896 2 8 0 4.536568 -1.274094 -0.149316 3 6 0 3.691508 -0.196184 -0.024526 4 6 0 2.326396 -0.553890 -0.050205 5 6 0 1.337925 0.430464 0.059611 6 6 0 1.733012 1.774970 0.201914 7 6 0 3.073699 2.120513 0.230895 8 6 0 4.065947 1.132757 0.116028 9 1 0 5.113074 1.414406 0.136473 10 1 0 3.370038 3.158972 0.342561 11 1 0 0.956251 2.526526 0.286832 12 6 0 -0.079063 0.055264 -0.000546 13 7 0 -1.013603 0.933830 0.080995 14 6 0 -2.365325 0.466180 0.042122 15 6 0 -2.958258 -0.111605 1.164537 16 6 0 -4.294572 -0.511074 1.123305 17 6 0 -5.071007 -0.345959 -0.028973 18 6 0 -4.461776 0.233230 -1.149749 19 6 0 -3.131502 0.646228 -1.115848 20 1 0 -2.672722 1.104450 -1.987261 21 1 0 -5.037062 0.362911 -2.063821 22 6 0 -6.528238 -0.750028 -0.049763 23 1 0 -6.880998 -0.925736 -1.071491 24 1 0 -6.701412 -1.665429 0.527023 25 1 0 -7.165941 0.031409 0.384666 26 1 0 -4.738579 -0.965345 2.006652 27 1 0 -2.371845 -0.247530 2.069028 28 1 0 -0.299698 -1.008466 -0.131467 29 8 0 1.984346 -1.866253 -0.181405 30 1 0 2.815713 -2.367565 -0.255642 31 1 0 6.410558 -2.008702 -0.261682 32 1 0 6.230629 -0.379544 -0.971654 33 1 0 6.256340 -0.586562 0.807168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4007182 0.1462861 0.1386341 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.9117938661 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.57D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009060 -0.000392 0.000065 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806827322 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0095 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 -0.000309283 0.000008190 -0.000318054 2 8 -0.000165371 -0.000094562 0.000050144 3 6 0.000046166 -0.000463438 0.000037602 4 6 -0.001413353 -0.000846136 -0.000517680 5 6 -0.000028663 0.001012278 0.001241399 6 6 0.000547217 0.001078171 -0.001395906 7 6 0.000351411 -0.000311198 0.000397640 8 6 -0.000114138 0.000607019 -0.000496923 9 1 -0.000210995 -0.000107863 -0.000168045 10 1 0.000123992 0.000106138 0.000066345 11 1 0.000007177 -0.000145991 0.000413603 12 6 0.006675087 -0.000061434 0.003155410 13 7 -0.005692254 -0.006765842 0.005034175 14 6 -0.001222017 0.010925893 -0.007279331 15 6 0.000016841 -0.005236500 -0.000060999 16 6 -0.000000026 -0.000009997 -0.000774408 17 6 0.000147860 -0.001049017 0.001130043 18 6 0.000138176 0.000046998 -0.001111446 19 6 0.000639798 0.001018929 0.001381336 20 1 -0.000102134 0.000029696 -0.000062702 21 1 0.000154369 0.000218846 0.000113508 22 6 -0.000201052 0.000471591 -0.000303553 23 1 -0.000090148 0.000086970 0.000088413 24 1 0.000032814 -0.000132405 -0.000123413 25 1 0.000156333 -0.000168199 0.000213790 26 1 0.000144414 -0.000135169 0.000002715 27 1 0.000175143 0.000254183 -0.000009590 28 1 -0.000284276 -0.001072570 -0.000819200 29 8 0.000210018 0.000560079 0.000277169 30 1 0.000009251 -0.000016496 -0.000199045 31 1 -0.000116634 -0.000031076 -0.000006442 32 1 0.000104030 0.000117231 0.000042104 33 1 0.000270245 0.000105679 0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925893 RMS 0.001961514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009240378 RMS 0.001063844 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 9 8 DE= 1.19D-04 DEPred=-2.07D-04 R=-5.75D-01 Trust test=-5.75D-01 RLast= 9.34D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01629037 RMS(Int)= 0.00006266 Iteration 2 RMS(Cart)= 0.00016667 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68174 0.00035 0.00000 0.00187 0.00187 2.68362 R2 2.06205 0.00012 0.00000 0.00064 0.00064 2.06269 R3 2.07344 0.00012 0.00000 0.00068 0.00068 2.07412 R4 2.07347 0.00015 0.00000 0.00083 0.00083 2.07431 R5 2.59903 0.00028 0.00000 0.00154 0.00154 2.60057 R6 2.66722 0.00036 0.00000 0.00196 0.00196 2.66918 R7 2.62260 0.00048 0.00000 0.00262 0.00262 2.62522 R8 2.64433 0.00145 0.00000 0.00786 0.00786 2.65219 R9 2.57482 -0.00049 0.00000 -0.00266 -0.00266 2.57217 R10 2.66179 0.00114 0.00000 0.00618 0.00618 2.66797 R11 2.77233 0.00147 0.00000 0.00798 0.00798 2.78031 R12 2.61690 -0.00009 0.00000 -0.00048 -0.00048 2.61642 R13 2.04877 0.00022 0.00000 0.00119 0.00119 2.04996 R14 2.65465 0.00068 0.00000 0.00367 0.00367 2.65832 R15 2.05162 0.00014 0.00000 0.00075 0.00075 2.05237 R16 2.04948 0.00010 0.00000 0.00052 0.00052 2.05000 R17 2.42879 -0.00573 0.00000 -0.03103 -0.03103 2.39776 R18 2.06780 0.00069 0.00000 0.00375 0.00375 2.07155 R19 2.70393 -0.00924 0.00000 -0.05000 -0.05000 2.65393 R20 2.63562 0.00484 0.00000 0.02618 0.02618 2.66180 R21 2.64585 0.00068 0.00000 0.00370 0.00370 2.64954 R22 2.63684 -0.00015 0.00000 -0.00083 -0.00084 2.63600 R23 2.05317 -0.00006 0.00000 -0.00031 -0.00031 2.05286 R24 2.64417 0.00064 0.00000 0.00348 0.00347 2.64765 R25 2.05608 0.00016 0.00000 0.00088 0.00088 2.05695 R26 2.64748 0.00092 0.00000 0.00498 0.00498 2.65246 R27 2.85794 -0.00027 0.00000 -0.00146 -0.00146 2.85648 R28 2.63300 0.00002 0.00000 0.00011 0.00012 2.63312 R29 2.05563 0.00016 0.00000 0.00087 0.00087 2.05651 R30 2.05260 0.00004 0.00000 0.00023 0.00023 2.05283 R31 2.06944 0.00015 0.00000 0.00079 0.00079 2.07023 R32 2.07064 0.00013 0.00000 0.00072 0.00072 2.07135 R33 2.07529 0.00022 0.00000 0.00117 0.00117 2.07646 R34 1.83993 0.00012 0.00000 0.00064 0.00064 1.84058 A1 1.85202 0.00008 0.00000 0.00044 0.00044 1.85246 A2 1.94162 -0.00010 0.00000 -0.00055 -0.00055 1.94107 A3 1.94122 -0.00011 0.00000 -0.00058 -0.00058 1.94063 A4 1.90967 0.00007 0.00000 0.00039 0.00039 1.91007 A5 1.90882 0.00017 0.00000 0.00093 0.00093 1.90975 A6 1.90945 -0.00010 0.00000 -0.00055 -0.00055 1.90889 A7 2.06280 -0.00033 0.00000 -0.00179 -0.00179 2.06101 A8 1.97577 0.00029 0.00000 0.00159 0.00159 1.97736 A9 2.20669 -0.00050 0.00000 -0.00268 -0.00268 2.20401 A10 2.10073 0.00020 0.00000 0.00109 0.00109 2.10182 A11 2.09845 -0.00009 0.00000 -0.00049 -0.00048 2.09796 A12 2.08134 -0.00002 0.00000 -0.00012 -0.00012 2.08122 A13 2.10339 0.00011 0.00000 0.00061 0.00061 2.10400 A14 2.07288 -0.00041 0.00000 -0.00220 -0.00220 2.07068 A15 2.09343 -0.00029 0.00000 -0.00158 -0.00158 2.09185 A16 2.11669 0.00070 0.00000 0.00381 0.00381 2.12050 A17 2.10813 0.00022 0.00000 0.00122 0.00122 2.10935 A18 2.05855 -0.00047 0.00000 -0.00255 -0.00255 2.05600 A19 2.11651 0.00025 0.00000 0.00134 0.00134 2.11784 A20 2.10212 0.00010 0.00000 0.00057 0.00057 2.10268 A21 2.10028 -0.00014 0.00000 -0.00078 -0.00077 2.09950 A22 2.08079 0.00004 0.00000 0.00021 0.00021 2.08100 A23 2.08405 -0.00003 0.00000 -0.00018 -0.00019 2.08387 A24 2.10724 -0.00025 0.00000 -0.00135 -0.00135 2.10589 A25 2.09189 0.00028 0.00000 0.00154 0.00154 2.09343 A26 2.12337 0.00051 0.00000 0.00276 0.00275 2.12613 A27 2.03564 -0.00069 0.00000 -0.00376 -0.00376 2.03188 A28 2.12409 0.00019 0.00000 0.00103 0.00102 2.12512 A29 2.05079 0.00277 0.00000 0.01497 0.01497 2.06576 A30 2.11198 0.00043 0.00000 0.00232 0.00232 2.11430 A31 2.09139 0.00020 0.00000 0.00108 0.00108 2.09247 A32 2.07855 -0.00063 0.00000 -0.00344 -0.00343 2.07511 A33 2.09666 0.00009 0.00000 0.00048 0.00048 2.09714 A34 2.08556 -0.00025 0.00000 -0.00134 -0.00134 2.08422 A35 2.10096 0.00016 0.00000 0.00086 0.00086 2.10183 A36 2.11996 -0.00016 0.00000 -0.00085 -0.00085 2.11911 A37 2.07871 0.00011 0.00000 0.00057 0.00057 2.07928 A38 2.08450 0.00005 0.00000 0.00028 0.00028 2.08478 A39 2.05588 -0.00002 0.00000 -0.00010 -0.00010 2.05577 A40 2.11118 0.00022 0.00000 0.00121 0.00121 2.11239 A41 2.11585 -0.00020 0.00000 -0.00111 -0.00111 2.11475 A42 2.11561 0.00116 0.00000 0.00629 0.00629 2.12190 A43 2.08465 -0.00045 0.00000 -0.00243 -0.00243 2.08223 A44 2.08292 -0.00071 0.00000 -0.00386 -0.00386 2.07906 A45 2.09956 -0.00044 0.00000 -0.00238 -0.00238 2.09718 A46 2.07903 0.00015 0.00000 0.00081 0.00081 2.07984 A47 2.10457 0.00029 0.00000 0.00157 0.00157 2.10614 A48 1.94559 -0.00011 0.00000 -0.00058 -0.00058 1.94501 A49 1.94793 -0.00015 0.00000 -0.00079 -0.00079 1.94713 A50 1.94332 0.00036 0.00000 0.00196 0.00196 1.94528 A51 1.88196 0.00009 0.00000 0.00050 0.00050 1.88247 A52 1.87150 -0.00008 0.00000 -0.00046 -0.00046 1.87105 A53 1.86968 -0.00012 0.00000 -0.00066 -0.00066 1.86901 A54 1.86388 -0.00015 0.00000 -0.00083 -0.00083 1.86305 D1 -3.13150 -0.00003 0.00000 -0.00016 -0.00016 -3.13166 D2 -1.05597 0.00005 0.00000 0.00028 0.00028 -1.05569 D3 1.07740 -0.00023 0.00000 -0.00123 -0.00123 1.07618 D4 3.13744 -0.00007 0.00000 -0.00038 -0.00038 3.13706 D5 -0.00437 -0.00004 0.00000 -0.00020 -0.00020 -0.00457 D6 -3.13648 -0.00005 0.00000 -0.00026 -0.00026 -3.13674 D7 0.00638 -0.00008 0.00000 -0.00041 -0.00041 0.00597 D8 0.00531 -0.00008 0.00000 -0.00043 -0.00043 0.00489 D9 -3.13501 -0.00011 0.00000 -0.00058 -0.00058 -3.13559 D10 3.14035 0.00000 0.00000 -0.00002 -0.00002 3.14033 D11 0.00027 -0.00004 0.00000 -0.00024 -0.00024 0.00003 D12 -0.00147 0.00003 0.00000 0.00018 0.00018 -0.00130 D13 -3.14155 -0.00001 0.00000 -0.00005 -0.00005 3.14159 D14 -0.00540 0.00006 0.00000 0.00035 0.00035 -0.00506 D15 3.11569 0.00039 0.00000 0.00209 0.00209 3.11778 D16 3.13491 0.00009 0.00000 0.00050 0.00050 3.13541 D17 -0.02719 0.00042 0.00000 0.00225 0.00224 -0.02494 D18 -0.01760 0.00013 0.00000 0.00069 0.00069 -0.01691 D19 3.12526 0.00010 0.00000 0.00054 0.00054 3.12580 D20 0.00178 0.00000 0.00000 -0.00002 -0.00002 0.00176 D21 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D22 -3.11903 -0.00032 0.00000 -0.00172 -0.00173 -3.12075 D23 0.02180 -0.00032 0.00000 -0.00171 -0.00171 0.02009 D24 -3.12713 -0.00031 0.00000 -0.00169 -0.00169 -3.12882 D25 0.00091 0.00008 0.00000 0.00046 0.00046 0.00137 D26 -0.00656 0.00000 0.00000 0.00002 0.00002 -0.00654 D27 3.12148 0.00040 0.00000 0.00218 0.00218 3.12366 D28 0.00202 -0.00004 0.00000 -0.00023 -0.00023 0.00179 D29 -3.13979 -0.00002 0.00000 -0.00011 -0.00011 -3.13990 D30 -3.13878 -0.00005 0.00000 -0.00025 -0.00025 -3.13902 D31 0.00260 -0.00002 0.00000 -0.00012 -0.00012 0.00247 D32 -0.00217 0.00003 0.00000 0.00015 0.00015 -0.00203 D33 3.13791 0.00007 0.00000 0.00036 0.00036 3.13828 D34 3.13964 0.00000 0.00000 0.00003 0.00003 3.13966 D35 -0.00346 0.00005 0.00000 0.00024 0.00024 -0.00322 D36 -3.11784 -0.00108 0.00000 -0.00586 -0.00586 -3.12369 D37 0.03800 -0.00149 0.00000 -0.00809 -0.00809 0.02991 D38 1.35756 -0.00195 0.00000 -0.01057 -0.01057 1.34699 D39 -1.83864 -0.00212 0.00000 -0.01146 -0.01146 -1.85010 D40 3.09536 -0.00008 0.00000 -0.00044 -0.00044 3.09492 D41 -0.04621 0.00003 0.00000 0.00014 0.00014 -0.04607 D42 0.00798 0.00006 0.00000 0.00030 0.00030 0.00829 D43 -3.13359 0.00016 0.00000 0.00089 0.00089 -3.13271 D44 -3.10565 0.00012 0.00000 0.00068 0.00067 -3.10497 D45 0.04390 0.00010 0.00000 0.00053 0.00053 0.04443 D46 -0.01762 0.00000 0.00000 -0.00002 -0.00002 -0.01764 D47 3.13193 -0.00003 0.00000 -0.00016 -0.00016 3.13177 D48 -0.00078 -0.00001 0.00000 -0.00007 -0.00007 -0.00086 D49 3.13534 0.00002 0.00000 0.00013 0.00013 3.13547 D50 3.14079 -0.00012 0.00000 -0.00066 -0.00066 3.14013 D51 -0.00627 -0.00008 0.00000 -0.00046 -0.00046 -0.00673 D52 0.00300 -0.00008 0.00000 -0.00041 -0.00041 0.00259 D53 -3.11362 -0.00010 0.00000 -0.00052 -0.00052 -3.11414 D54 -3.13310 -0.00011 0.00000 -0.00061 -0.00061 -3.13372 D55 0.03346 -0.00013 0.00000 -0.00072 -0.00072 0.03273 D56 -0.01275 0.00011 0.00000 0.00059 0.00059 -0.01216 D57 3.12842 0.00012 0.00000 0.00063 0.00063 3.12904 D58 3.10381 0.00014 0.00000 0.00073 0.00073 3.10454 D59 -0.03821 0.00014 0.00000 0.00077 0.00077 -0.03744 D60 -2.75739 0.00008 0.00000 0.00044 0.00044 -2.75694 D61 -0.65176 0.00003 0.00000 0.00014 0.00014 -0.65162 D62 1.43665 0.00002 0.00000 0.00009 0.00009 1.43674 D63 0.41003 0.00006 0.00000 0.00032 0.00032 0.41035 D64 2.51566 0.00000 0.00000 0.00001 0.00001 2.51567 D65 -1.67912 -0.00001 0.00000 -0.00004 -0.00004 -1.67916 D66 0.02033 -0.00007 0.00000 -0.00037 -0.00037 0.01996 D67 -3.12934 -0.00004 0.00000 -0.00023 -0.00023 -3.12956 D68 -3.12084 -0.00007 0.00000 -0.00041 -0.00040 -3.12125 D69 0.01268 -0.00005 0.00000 -0.00026 -0.00026 0.01242 Item Value Threshold Converged? Maximum Force 0.009240 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.056284 0.001800 NO RMS Displacement 0.016343 0.001200 NO Predicted change in Energy=-3.128101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409994 0.775140 -0.016236 2 8 0 -0.098814 -0.034937 1.107887 3 6 0 1.115386 0.154970 1.727145 4 6 0 1.317142 -0.698310 2.834519 5 6 0 2.506113 -0.623118 3.576438 6 6 0 3.488276 0.313620 3.187676 7 6 0 3.285707 1.144361 2.098725 8 6 0 2.091959 1.071486 1.358097 9 1 0 1.940982 1.728632 0.508284 10 1 0 4.048137 1.860600 1.806762 11 1 0 4.402316 0.359491 3.770083 12 6 0 2.695611 -1.494669 4.746540 13 7 0 3.749478 -1.448191 5.451635 14 6 0 3.863387 -2.328598 6.539868 15 6 0 4.184914 -3.686448 6.347728 16 6 0 4.347615 -4.530330 7.446440 17 6 0 4.199166 -4.059129 8.757523 18 6 0 3.876620 -2.704441 8.933395 19 6 0 3.721432 -1.844520 7.848050 20 1 0 3.482604 -0.795959 8.001526 21 1 0 3.743894 -2.314980 9.940871 22 6 0 4.411977 -4.972858 9.942723 23 1 0 3.901095 -4.596151 10.835611 24 1 0 4.039182 -5.984235 9.743717 25 1 0 5.477966 -5.065097 10.192825 26 1 0 4.590328 -5.578056 7.278579 27 1 0 4.305109 -4.068594 5.337968 28 1 0 1.872610 -2.178967 4.983393 29 8 0 0.347260 -1.592197 3.170636 30 1 0 -0.384036 -1.463001 2.540419 31 1 0 -1.406744 0.472113 -0.341960 32 1 0 -0.421194 1.839370 0.252023 33 1 0 0.305750 0.612926 -0.832502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420109 0.000000 3 C 2.398076 1.376163 0.000000 4 C 3.644291 2.329432 1.412469 0.000000 5 C 4.833850 3.636666 2.441194 1.403477 0.000000 6 C 5.067007 4.161037 2.790865 2.421269 1.411828 7 C 4.274060 3.718532 2.413972 2.795009 2.432156 8 C 2.869910 2.467035 1.389207 2.431531 2.822100 9 H 2.590629 2.762330 2.154912 3.419151 3.906875 10 H 4.937254 4.612883 3.393603 3.881061 3.417374 11 H 6.137369 5.244332 3.875478 3.393010 2.144436 12 C 6.122161 4.814501 3.786181 2.488009 1.471275 13 N 7.220943 5.972837 4.835328 3.650736 2.396470 14 C 8.418876 7.103966 6.073049 4.782344 3.678692 15 C 9.028786 7.690240 6.747465 5.430996 4.458970 16 C 10.318643 8.953019 8.069057 6.718479 5.799513 17 C 11.026937 9.653169 8.757542 7.394804 6.443310 18 C 10.515628 9.174361 8.229865 6.911712 5.908230 19 C 9.261657 7.956046 6.946576 5.677138 4.606028 20 H 9.050148 7.805637 6.773171 5.603277 4.534844 21 H 11.222638 9.898819 8.970786 7.681340 6.700785 22 C 12.468831 11.080823 10.230243 8.853041 7.942427 23 H 12.852970 11.464404 10.644129 9.267548 8.392053 24 H 12.678366 11.273629 10.512080 9.115235 8.314277 25 H 13.152999 11.787243 10.860431 9.514513 8.505273 26 H 10.889473 9.528465 8.704092 7.367179 6.526960 27 H 8.623309 7.318368 6.407095 5.153059 4.267397 28 H 6.239657 4.847982 4.077230 2.668061 2.191236 29 O 4.041519 2.622781 2.392964 1.361133 2.400924 30 H 3.398005 2.042760 2.351066 1.888189 3.183033 31 H 1.091528 2.017384 3.277639 4.345051 5.644805 32 H 1.097577 2.085535 2.715560 4.016332 5.068008 33 H 1.097676 2.085307 2.723421 4.023593 5.080172 6 7 8 9 10 6 C 0.000000 7 C 1.384550 0.000000 8 C 2.423102 1.406725 0.000000 9 H 3.402281 2.163136 1.084811 0.000000 10 H 2.147909 1.086067 2.156533 2.478621 0.000000 11 H 1.084790 2.157839 3.415020 4.309529 2.496677 12 C 2.515609 3.784655 4.293146 5.377913 4.661486 13 N 2.880576 4.263615 5.084604 6.148136 4.931774 14 C 4.284766 5.667354 6.445873 7.519093 6.323433 15 C 5.145073 6.496100 7.205194 8.273900 7.169994 16 C 6.506873 7.869423 8.575328 9.649067 8.528754 17 C 7.116846 8.500017 9.247434 10.327028 9.131214 18 C 6.501753 7.866076 8.650305 9.715005 8.465099 19 C 5.141110 6.494459 7.299162 8.355212 7.094491 20 H 4.940076 6.216644 7.039631 8.055981 6.764040 21 H 7.251243 8.583486 9.373423 10.419932 9.148320 22 C 8.627326 10.010852 10.752321 11.833192 10.631199 23 H 9.097647 10.472122 11.190101 12.267787 11.100962 24 H 9.107587 10.480004 11.130745 12.214089 11.159604 25 H 9.053264 10.434454 11.277195 12.347281 10.969765 26 H 7.256849 8.586257 9.247182 10.307454 9.250316 27 H 4.949220 6.221477 6.867156 7.907134 6.905852 28 H 3.471018 4.621976 4.874047 5.941431 5.580502 29 O 3.674019 4.155986 3.663945 4.544885 5.241990 30 H 4.309307 4.523322 3.735247 4.440924 5.588268 31 H 6.036943 5.331788 3.935781 3.675463 6.025001 32 H 5.121516 4.199341 2.851137 2.378615 4.732080 33 H 5.136135 4.213627 2.863484 2.390918 4.746353 11 12 13 14 15 11 H 0.000000 12 C 2.702632 0.000000 13 N 2.553729 1.268840 0.000000 14 C 3.897176 2.296772 1.404401 0.000000 15 C 4.802202 3.096081 2.449976 1.408564 0.000000 16 C 6.117920 4.385637 3.719758 2.429810 1.394911 17 C 6.666336 4.992506 4.236521 2.832927 2.438484 18 C 6.026925 4.515316 3.703644 2.422891 2.782993 19 C 4.685198 3.285433 2.429129 1.402078 2.420429 20 H 4.481746 3.420890 2.645481 2.151841 3.403411 21 H 6.757585 5.362172 4.572155 3.403129 3.871188 22 C 8.156932 6.484137 5.747352 4.344248 3.824971 23 H 8.644727 6.938960 6.238576 4.857636 4.587941 24 H 8.721183 6.850778 6.251527 4.864075 4.102901 25 H 8.475542 7.081771 6.208749 4.841425 4.284557 26 H 6.899229 5.164806 4.593532 3.410735 2.146864 27 H 4.698474 3.092792 2.681074 2.160387 1.086324 28 H 3.783557 1.096218 2.067829 2.531442 3.079068 29 O 4.540033 2.829795 4.098632 4.925156 5.404386 30 H 5.267135 3.788430 5.055822 5.897919 6.349380 31 H 7.118058 6.825715 7.989990 9.109217 9.659824 32 H 6.150856 6.405542 7.432263 8.675632 9.429131 33 H 6.166835 6.424881 7.456396 8.698344 9.224328 16 17 18 19 20 16 C 0.000000 17 C 1.401074 0.000000 18 C 2.401405 1.403619 0.000000 19 C 2.786929 2.441283 1.393385 0.000000 20 H 3.873228 3.425386 2.160076 1.086312 0.000000 21 H 3.390346 2.156303 1.088258 2.145166 2.477248 22 C 2.536022 1.511586 2.539896 3.827664 4.698773 23 H 3.419093 2.166954 2.682833 4.065621 4.759057 24 H 2.736138 2.168918 3.382321 4.564182 5.501201 25 H 3.017665 2.169654 3.118201 4.353792 5.197000 26 H 1.088492 2.155788 3.391970 3.875380 4.961668 27 H 2.158856 3.421209 3.869317 3.404071 4.298976 28 H 4.209651 4.815799 4.460346 3.425822 3.689704 29 O 6.551180 7.220542 6.848566 5.772946 5.813938 30 H 7.474361 8.148497 7.782319 6.720965 6.724547 31 H 10.899370 11.608573 11.137174 9.936863 9.753333 32 H 10.727267 11.335058 10.699703 9.403830 9.068594 33 H 10.551333 11.355851 10.914612 9.646652 9.493018 21 22 23 24 25 21 H 0.000000 22 C 2.740557 0.000000 23 H 2.455405 1.095516 0.000000 24 H 3.686393 1.096112 1.771462 0.000000 25 H 3.260925 1.098814 1.766241 1.765393 0.000000 26 H 4.295570 2.737835 3.753886 2.558446 3.089314 27 H 4.957504 4.693921 5.537655 4.811551 5.092961 28 H 5.300641 6.232910 6.648758 6.467981 6.961790 29 O 7.608917 8.591388 8.966901 8.725002 9.364632 30 H 8.516594 9.492889 9.848309 9.586131 10.290651 31 H 11.833579 13.010763 13.371558 13.155357 13.749242 32 H 11.334918 12.793579 13.119087 13.084188 13.464446 33 H 11.681568 12.812789 13.274255 13.012203 13.436875 26 27 28 29 30 26 H 0.000000 27 H 2.475034 0.000000 28 H 4.920129 3.100559 0.000000 29 O 7.125018 5.147275 2.440713 0.000000 30 H 8.008004 6.050081 3.401938 0.973991 0.000000 31 H 11.429875 9.246885 6.792774 4.435791 3.619214 32 H 11.380072 9.116404 6.617736 4.569954 4.017934 33 H 11.066865 8.717006 6.638852 4.570493 4.020184 31 32 33 31 H 0.000000 32 H 1.787041 0.000000 33 H 1.786924 1.791314 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.937523 -1.016486 -0.149531 2 8 0 4.539674 -1.266773 -0.158706 3 6 0 3.688415 -0.193602 -0.026465 4 6 0 2.323632 -0.556429 -0.054666 5 6 0 1.329064 0.426833 0.062715 6 6 0 1.723729 1.773854 0.214489 7 6 0 3.063397 2.122165 0.245267 8 6 0 4.059767 1.136653 0.123245 9 1 0 5.106807 1.419552 0.145407 10 1 0 3.356730 3.161105 0.364006 11 1 0 0.943847 2.522432 0.304946 12 6 0 -0.090204 0.043864 0.002195 13 7 0 -1.019378 0.903400 0.090437 14 6 0 -2.349481 0.454886 0.045671 15 6 0 -2.952663 -0.149018 1.166173 16 6 0 -4.291792 -0.536483 1.117394 17 6 0 -5.067926 -0.338510 -0.032140 18 6 0 -4.452804 0.262393 -1.141503 19 6 0 -3.119591 0.665953 -1.106806 20 1 0 -2.661354 1.139738 -1.970299 21 1 0 -5.029492 0.417166 -2.051328 22 6 0 -6.527711 -0.729572 -0.063618 23 1 0 -6.880250 -0.878857 -1.090061 24 1 0 -6.708391 -1.656955 0.492059 25 1 0 -7.161453 0.046142 0.388082 26 1 0 -4.739508 -1.006918 1.990926 27 1 0 -2.366115 -0.308992 2.066434 28 1 0 -0.302112 -1.022970 -0.134383 29 8 0 1.986934 -1.867734 -0.195363 30 1 0 2.820929 -2.364860 -0.272681 31 1 0 6.420387 -1.987231 -0.275738 32 1 0 6.227831 -0.354031 -0.975091 33 1 0 6.254787 -0.572081 0.802697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4055598 0.1465308 0.1388751 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1172.4495390065 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.61D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006082 0.000088 -0.000202 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806887941 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0095 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 -0.000169077 -0.000142454 -0.000074348 2 8 0.000193805 0.000106124 0.000074581 3 6 0.000822838 0.000191089 -0.000091448 4 6 0.002132752 0.000501017 0.000462237 5 6 -0.001773256 0.001511479 -0.000973786 6 6 -0.001152767 -0.001381271 0.000338023 7 6 -0.000796046 -0.000149177 -0.000567182 8 6 0.000357149 -0.000248885 0.000769656 9 1 0.000036048 -0.000183260 0.000102230 10 1 -0.000119913 -0.000046543 0.000069659 11 1 -0.000210329 -0.000023679 0.000110767 12 6 -0.010542064 0.000793551 -0.010827365 13 7 0.009086518 0.002705645 0.005301029 14 6 0.003418944 -0.006397425 0.003825267 15 6 -0.002279842 0.003388138 0.002350764 16 6 -0.000338636 0.001278778 -0.000195314 17 6 -0.000279693 0.001451369 0.000112036 18 6 0.000339709 -0.001809365 -0.000234159 19 6 0.001375541 -0.001499485 0.000172126 20 1 -0.000016231 -0.000102859 -0.000131861 21 1 0.000186622 -0.000059504 -0.000013824 22 6 -0.000046883 0.000133816 0.000063352 23 1 0.000023139 -0.000092399 -0.000110427 24 1 0.000068906 0.000040359 0.000035085 25 1 -0.000149182 -0.000085645 0.000063110 26 1 0.000063054 0.000154783 0.000038340 27 1 0.000159479 0.000564993 -0.000168362 28 1 -0.000025363 -0.000433163 -0.001008441 29 8 -0.000615053 0.000077485 0.000195733 30 1 0.000091994 -0.000173708 0.000037220 31 1 0.000138323 -0.000019652 0.000095907 32 1 0.000036600 -0.000141052 -0.000008978 33 1 -0.000017087 0.000090901 0.000188371 ------------------------------------------------------------------- Cartesian Forces: Max 0.010827365 RMS 0.002173783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015813088 RMS 0.001579831 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 9 10 8 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55887. Iteration 1 RMS(Cart)= 0.01643516 RMS(Int)= 0.00008316 Iteration 2 RMS(Cart)= 0.00016051 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68362 -0.00028 -0.00062 0.00000 -0.00062 2.68299 R2 2.06269 -0.00015 -0.00023 0.00000 -0.00023 2.06246 R3 2.07412 -0.00014 -0.00018 0.00000 -0.00018 2.07394 R4 2.07431 -0.00017 -0.00034 0.00000 -0.00034 2.07397 R5 2.60057 -0.00027 -0.00058 0.00000 -0.00058 2.59999 R6 2.66918 -0.00067 -0.00100 0.00000 -0.00100 2.66818 R7 2.62522 -0.00089 -0.00159 0.00000 -0.00159 2.62363 R8 2.65219 -0.00224 -0.00421 0.00000 -0.00421 2.64798 R9 2.57217 0.00049 0.00100 0.00000 0.00100 2.57317 R10 2.66797 -0.00200 -0.00336 0.00000 -0.00336 2.66461 R11 2.78031 -0.00047 -0.00257 0.00000 -0.00257 2.77774 R12 2.61642 -0.00017 -0.00022 0.00000 -0.00022 2.61620 R13 2.04996 -0.00012 -0.00033 0.00000 -0.00033 2.04963 R14 2.65832 -0.00123 -0.00196 0.00000 -0.00196 2.65637 R15 2.05237 -0.00013 -0.00024 0.00000 -0.00024 2.05213 R16 2.05000 -0.00020 -0.00015 0.00000 -0.00015 2.04985 R17 2.39776 0.01581 0.01455 0.00000 0.01455 2.41231 R18 2.07155 0.00007 -0.00141 0.00000 -0.00141 2.07014 R19 2.65393 0.00660 0.01817 0.00000 0.01817 2.67210 R20 2.66180 -0.00496 -0.01088 0.00000 -0.01088 2.65092 R21 2.64954 -0.00015 -0.00187 0.00000 -0.00187 2.64768 R22 2.63600 -0.00072 -0.00082 0.00000 -0.00082 2.63518 R23 2.05286 -0.00002 0.00026 0.00000 0.00026 2.05312 R24 2.64765 -0.00073 -0.00130 0.00000 -0.00130 2.64634 R25 2.05695 -0.00014 -0.00027 0.00000 -0.00027 2.05668 R26 2.65246 -0.00257 -0.00345 0.00000 -0.00345 2.64900 R27 2.85648 0.00003 0.00029 0.00000 0.00029 2.85677 R28 2.63312 -0.00011 0.00001 0.00000 0.00001 2.63312 R29 2.05651 -0.00006 -0.00017 0.00000 -0.00017 2.05634 R30 2.05283 -0.00011 -0.00006 0.00000 -0.00006 2.05277 R31 2.07023 -0.00013 -0.00027 0.00000 -0.00027 2.06995 R32 2.07135 -0.00007 -0.00015 0.00000 -0.00015 2.07120 R33 2.07646 -0.00012 -0.00036 0.00000 -0.00036 2.07610 R34 1.84058 -0.00012 -0.00032 0.00000 -0.00032 1.84026 A1 1.85246 -0.00007 -0.00018 0.00000 -0.00018 1.85228 A2 1.94107 -0.00005 0.00006 0.00000 0.00006 1.94112 A3 1.94063 -0.00004 0.00003 0.00000 0.00003 1.94066 A4 1.91007 0.00007 -0.00030 0.00000 -0.00030 1.90977 A5 1.90975 0.00011 0.00025 0.00000 0.00025 1.91000 A6 1.90889 -0.00003 0.00012 0.00000 0.00012 1.90902 A7 2.06101 0.00025 0.00053 0.00000 0.00053 2.06155 A8 1.97736 -0.00045 -0.00050 0.00000 -0.00050 1.97686 A9 2.20401 0.00038 0.00081 0.00000 0.00081 2.20482 A10 2.10182 0.00007 -0.00031 0.00000 -0.00031 2.10150 A11 2.09796 0.00001 -0.00015 0.00000 -0.00016 2.09781 A12 2.08122 -0.00003 0.00001 0.00000 0.00001 2.08123 A13 2.10400 0.00002 0.00015 0.00000 0.00015 2.10414 A14 2.07068 0.00030 0.00130 0.00000 0.00130 2.07198 A15 2.09185 0.00011 0.00045 0.00000 0.00045 2.09230 A16 2.12050 -0.00041 -0.00170 0.00000 -0.00170 2.11880 A17 2.10935 0.00009 -0.00047 0.00000 -0.00047 2.10887 A18 2.05600 -0.00020 0.00070 0.00000 0.00070 2.05670 A19 2.11784 0.00011 -0.00023 0.00000 -0.00023 2.11762 A20 2.10268 -0.00020 -0.00043 0.00000 -0.00043 2.10225 A21 2.09950 0.00010 0.00037 0.00000 0.00037 2.09987 A22 2.08100 0.00010 0.00006 0.00000 0.00006 2.08106 A23 2.08387 -0.00027 0.00007 0.00000 0.00007 2.08394 A24 2.10589 0.00011 0.00037 0.00000 0.00037 2.10626 A25 2.09343 0.00016 -0.00045 0.00000 -0.00045 2.09298 A26 2.12613 0.00077 -0.00041 0.00000 -0.00040 2.12572 A27 2.03188 -0.00106 0.00051 0.00000 0.00051 2.03239 A28 2.12512 0.00029 -0.00007 0.00000 -0.00007 2.12505 A29 2.06576 0.00561 -0.00359 0.00000 -0.00359 2.06217 A30 2.11430 -0.00006 -0.00020 0.00000 -0.00020 2.11410 A31 2.09247 0.00105 -0.00002 0.00000 -0.00002 2.09245 A32 2.07511 -0.00099 0.00016 0.00000 0.00016 2.07528 A33 2.09714 0.00085 0.00066 0.00000 0.00066 2.09780 A34 2.08422 -0.00098 -0.00091 0.00000 -0.00091 2.08331 A35 2.10183 0.00013 0.00025 0.00000 0.00025 2.10207 A36 2.11911 0.00051 0.00059 0.00000 0.00059 2.11970 A37 2.07928 -0.00024 -0.00031 0.00000 -0.00031 2.07897 A38 2.08478 -0.00027 -0.00028 0.00000 -0.00028 2.08450 A39 2.05577 -0.00083 -0.00076 0.00000 -0.00076 2.05501 A40 2.11239 0.00051 -0.00012 0.00000 -0.00012 2.11227 A41 2.11475 0.00032 0.00090 0.00000 0.00090 2.11564 A42 2.12190 -0.00036 -0.00197 0.00000 -0.00197 2.11993 A43 2.08223 0.00010 0.00108 0.00000 0.00108 2.08331 A44 2.07906 0.00027 0.00088 0.00000 0.00088 2.07995 A45 2.09718 0.00081 0.00133 0.00000 0.00133 2.09851 A46 2.07984 -0.00053 -0.00033 0.00000 -0.00033 2.07951 A47 2.10614 -0.00028 -0.00100 0.00000 -0.00100 2.10514 A48 1.94501 -0.00001 0.00020 0.00000 0.00020 1.94521 A49 1.94713 0.00001 0.00012 0.00000 0.00012 1.94725 A50 1.94528 0.00019 -0.00016 0.00000 -0.00016 1.94511 A51 1.88247 -0.00004 -0.00031 0.00000 -0.00031 1.88216 A52 1.87105 -0.00006 0.00019 0.00000 0.00019 1.87124 A53 1.86901 -0.00011 -0.00004 0.00000 -0.00004 1.86897 A54 1.86305 0.00018 0.00005 0.00000 0.00005 1.86310 D1 -3.13166 -0.00004 -0.01365 0.00000 -0.01365 3.13788 D2 -1.05569 -0.00003 -0.01408 0.00000 -0.01408 -1.06977 D3 1.07618 -0.00012 -0.01386 0.00000 -0.01386 1.06232 D4 3.13706 -0.00006 0.01626 0.00000 0.01626 -3.12986 D5 -0.00457 -0.00003 0.01686 0.00000 0.01686 0.01229 D6 -3.13674 -0.00005 -0.00018 0.00000 -0.00018 -3.13692 D7 0.00597 -0.00007 -0.00061 0.00000 -0.00061 0.00535 D8 0.00489 -0.00007 -0.00073 0.00000 -0.00073 0.00415 D9 -3.13559 -0.00010 -0.00117 0.00000 -0.00117 -3.13676 D10 3.14033 0.00000 -0.00039 0.00000 -0.00039 3.13994 D11 0.00003 -0.00004 -0.00041 0.00000 -0.00041 -0.00038 D12 -0.00130 0.00003 0.00025 0.00000 0.00025 -0.00105 D13 3.14159 -0.00001 0.00022 0.00000 0.00022 -3.14137 D14 -0.00506 0.00006 0.00078 0.00000 0.00078 -0.00427 D15 3.11778 0.00033 0.00446 0.00000 0.00446 3.12224 D16 3.13541 0.00009 0.00122 0.00000 0.00122 3.13663 D17 -0.02494 0.00036 0.00490 0.00000 0.00490 -0.02004 D18 -0.01691 0.00012 0.00639 0.00000 0.00639 -0.01052 D19 3.12580 0.00010 0.00596 0.00000 0.00596 3.13176 D20 0.00176 -0.00001 -0.00036 0.00000 -0.00036 0.00140 D21 -3.14058 -0.00001 -0.00049 0.00000 -0.00049 -3.14107 D22 -3.12075 -0.00029 -0.00412 0.00000 -0.00412 -3.12488 D23 0.02009 -0.00029 -0.00425 0.00000 -0.00425 0.01584 D24 -3.12882 -0.00029 -0.00187 0.00000 -0.00187 -3.13069 D25 0.00137 0.00007 0.00312 0.00000 0.00312 0.00449 D26 -0.00654 -0.00001 0.00194 0.00000 0.00194 -0.00459 D27 3.12366 0.00035 0.00693 0.00000 0.00693 3.13059 D28 0.00179 -0.00004 -0.00012 0.00000 -0.00012 0.00168 D29 -3.13990 -0.00002 -0.00052 0.00000 -0.00052 -3.14042 D30 -3.13902 -0.00004 0.00002 0.00000 0.00002 -3.13901 D31 0.00247 -0.00002 -0.00039 0.00000 -0.00039 0.00209 D32 -0.00203 0.00003 0.00018 0.00000 0.00018 -0.00185 D33 3.13828 0.00006 0.00020 0.00000 0.00020 3.13848 D34 3.13966 0.00001 0.00058 0.00000 0.00058 3.14024 D35 -0.00322 0.00004 0.00060 0.00000 0.00060 -0.00262 D36 -3.12369 -0.00077 -0.00236 0.00000 -0.00236 -3.12605 D37 0.02991 -0.00115 -0.00761 0.00000 -0.00761 0.02230 D38 1.34699 -0.00220 0.02782 0.00000 0.02782 1.37481 D39 -1.85010 -0.00222 0.02674 0.00000 0.02674 -1.82336 D40 3.09492 0.00006 -0.00110 0.00000 -0.00110 3.09382 D41 -0.04607 0.00017 -0.00070 0.00000 -0.00070 -0.04678 D42 0.00829 0.00002 -0.00002 0.00000 -0.00003 0.00826 D43 -3.13271 0.00014 0.00037 0.00000 0.00037 -3.13233 D44 -3.10497 -0.00003 0.00187 0.00000 0.00187 -3.10310 D45 0.04443 -0.00001 0.00169 0.00000 0.00169 0.04612 D46 -0.01764 -0.00003 0.00080 0.00000 0.00080 -0.01683 D47 3.13177 -0.00001 0.00062 0.00000 0.00062 3.13238 D48 -0.00086 0.00002 -0.00043 0.00000 -0.00043 -0.00129 D49 3.13547 0.00004 -0.00051 0.00000 -0.00051 3.13496 D50 3.14013 -0.00010 -0.00084 0.00000 -0.00084 3.13930 D51 -0.00673 -0.00008 -0.00091 0.00000 -0.00091 -0.00764 D52 0.00259 -0.00006 0.00009 0.00000 0.00009 0.00269 D53 -3.11414 -0.00009 -0.00067 0.00000 -0.00067 -3.11481 D54 -3.13372 -0.00008 0.00017 0.00000 0.00017 -3.13355 D55 0.03273 -0.00011 -0.00059 0.00000 -0.00059 0.03214 D56 -0.01216 0.00006 0.00074 0.00000 0.00074 -0.01142 D57 3.12904 0.00009 0.00081 0.00000 0.00081 3.12985 D58 3.10454 0.00009 0.00148 0.00000 0.00149 3.10602 D59 -0.03744 0.00012 0.00156 0.00000 0.00156 -0.03588 D60 -2.75694 0.00006 -0.00071 0.00000 -0.00071 -2.75765 D61 -0.65162 0.00001 -0.00089 0.00000 -0.00089 -0.65251 D62 1.43674 0.00001 -0.00097 0.00000 -0.00097 1.43576 D63 0.41035 0.00005 -0.00147 0.00000 -0.00147 0.40888 D64 2.51567 0.00000 -0.00165 0.00000 -0.00165 2.51402 D65 -1.67916 0.00000 -0.00174 0.00000 -0.00174 -1.68089 D66 0.01996 -0.00001 -0.00119 0.00000 -0.00119 0.01877 D67 -3.12956 -0.00003 -0.00100 0.00000 -0.00100 -3.13056 D68 -3.12125 -0.00004 -0.00126 0.00000 -0.00126 -3.12251 D69 0.01242 -0.00006 -0.00107 0.00000 -0.00107 0.01134 Item Value Threshold Converged? Maximum Force 0.015813 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.072640 0.001800 NO RMS Displacement 0.016431 0.001200 NO Predicted change in Energy=-1.005872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412423 0.775867 -0.016786 2 8 0 -0.108996 -0.017500 1.120875 3 6 0 1.110172 0.164663 1.731964 4 6 0 1.310627 -0.685630 2.841192 5 6 0 2.502638 -0.618011 3.574706 6 6 0 3.490139 0.307399 3.178855 7 6 0 3.289355 1.136210 2.088252 8 6 0 2.092008 1.070890 1.354729 9 1 0 1.942590 1.726351 0.503442 10 1 0 4.056027 1.845133 1.790070 11 1 0 4.407378 0.347421 3.756318 12 6 0 2.694019 -1.489372 4.742933 13 7 0 3.760074 -1.449886 5.444018 14 6 0 3.870848 -2.336081 6.540295 15 6 0 4.207827 -3.684660 6.351488 16 6 0 4.367614 -4.528128 7.450396 17 6 0 4.200458 -4.061420 8.760097 18 6 0 3.862118 -2.712216 8.933869 19 6 0 3.709165 -1.854856 7.846178 20 1 0 3.456717 -0.809171 7.997230 21 1 0 3.715014 -2.324268 9.939836 22 6 0 4.409623 -4.975718 9.945702 23 1 0 3.886191 -4.605929 10.834023 24 1 0 4.048311 -5.990034 9.741007 25 1 0 5.473677 -5.058585 10.206271 26 1 0 4.623032 -5.572819 7.283415 27 1 0 4.343549 -4.063659 5.342361 28 1 0 1.870418 -2.170331 4.983839 29 8 0 0.334209 -1.569493 3.186907 30 1 0 -0.397149 -1.440233 2.557035 31 1 0 -1.409285 0.472114 -0.341089 32 1 0 -0.420163 1.844152 0.234565 33 1 0 0.305452 0.597725 -0.827602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419779 0.000000 3 C 2.397914 1.375858 0.000000 4 C 3.643201 2.328351 1.411938 0.000000 5 C 4.831076 3.633529 2.438696 1.401251 0.000000 6 C 5.065725 4.158680 2.788926 2.418760 1.410051 7 C 4.273662 3.716941 2.412401 2.793096 2.430178 8 C 2.870586 2.466516 1.388364 2.430123 2.819451 9 H 2.592324 2.762471 2.154310 3.417910 3.904146 10 H 4.937114 4.611360 3.391963 3.879026 3.415410 11 H 6.135989 5.241789 3.873367 3.390356 2.143147 12 C 6.118513 4.810675 3.782900 2.485234 1.469914 13 N 7.223855 5.975868 4.838191 3.654939 2.401559 14 C 8.427689 7.112319 6.082360 4.791876 3.690322 15 C 9.044221 7.709886 6.764079 5.450700 4.474653 16 C 10.331501 8.969316 8.082925 6.734591 5.812755 17 C 11.032302 9.658281 8.763806 7.401386 6.451971 18 C 10.514401 9.169193 8.229038 6.909259 5.912233 19 C 9.259287 7.948832 6.943835 5.671857 4.607707 20 H 9.039194 7.786225 6.760783 5.586205 4.528302 21 H 11.215208 9.885256 8.963768 7.671828 6.700451 22 C 12.473333 11.085099 10.235985 8.859046 7.950836 23 H 12.852310 11.461258 10.644826 9.267557 8.397344 24 H 12.684245 11.281003 10.519397 9.123543 8.322919 25 H 13.160467 11.795050 10.869056 9.523555 8.516069 26 H 10.906628 9.551468 8.722241 7.388503 6.542225 27 H 8.646429 7.349660 6.431827 5.183198 4.287895 28 H 6.236801 4.845126 4.074906 2.666202 2.189761 29 O 4.040027 2.621755 2.392964 1.361662 2.399539 30 H 3.396452 2.041998 2.351266 1.888563 3.181268 31 H 1.091408 2.016882 3.277154 4.343410 5.641362 32 H 1.097484 2.085215 2.721179 4.023672 5.075584 33 H 1.097497 2.084905 2.717810 4.014652 5.068132 6 7 8 9 10 6 C 0.000000 7 C 1.384434 0.000000 8 C 2.421802 1.405689 0.000000 9 H 3.400907 2.161866 1.084732 0.000000 10 H 2.147924 1.085942 2.155538 2.477122 0.000000 11 H 1.084616 2.157454 3.413499 4.307880 2.496542 12 C 2.511680 3.780930 4.289206 5.373900 4.657616 13 N 2.879563 4.262703 5.085179 6.148253 4.929105 14 C 4.293275 5.675881 6.454597 7.527624 6.330994 15 C 5.149487 6.500736 7.215231 8.283114 7.169951 16 C 6.511402 7.874005 8.583971 9.657092 8.529645 17 C 7.123300 8.506408 9.253413 10.332890 9.137259 18 C 6.509733 7.874065 8.653817 9.718928 8.475901 19 C 5.148517 6.502033 7.301651 8.358325 7.105398 20 H 4.946168 6.223226 7.037036 8.054707 6.777414 21 H 7.258588 8.590894 9.373650 10.420869 9.160724 22 C 8.634061 10.017494 10.758143 11.838930 10.637828 23 H 9.104903 10.479355 11.193855 12.271767 11.110272 24 H 9.112138 10.484466 11.136132 12.219216 11.162764 25 H 9.061611 10.442652 11.285210 12.355113 10.977409 26 H 7.260015 8.589498 9.257120 10.316525 9.247937 27 H 4.951285 6.224082 6.879989 7.918583 6.900382 28 H 3.467075 4.618551 4.870837 5.938290 5.576827 29 O 3.671878 4.154607 3.663108 4.544278 5.240492 30 H 4.307191 4.521960 3.734593 4.440594 5.586827 31 H 6.035022 5.331035 3.936163 3.677147 6.024670 32 H 5.130392 4.206882 2.857220 2.380919 4.738763 33 H 5.126229 4.206643 2.859762 2.392843 4.740786 11 12 13 14 15 11 H 0.000000 12 C 2.698670 0.000000 13 N 2.549048 1.276540 0.000000 14 C 3.903790 2.309189 1.414014 0.000000 15 C 4.799209 3.114218 2.453202 1.402807 0.000000 16 C 6.117089 4.400604 3.724276 2.424898 1.394478 17 C 6.672219 5.002240 4.243869 2.830717 2.437909 18 C 6.038685 4.519264 3.712539 2.422963 2.780980 19 C 4.697285 3.285458 2.436589 1.401089 2.414735 20 H 4.497421 3.410987 2.649798 2.150725 3.397214 21 H 6.771498 5.361649 4.580278 3.403131 3.869078 22 C 8.163596 6.493591 5.754873 4.342207 3.824385 23 H 8.654550 6.945184 6.247293 4.856804 4.587516 24 H 8.724034 6.860817 6.257806 4.860804 4.102320 25 H 8.483148 7.093226 6.215963 4.839470 4.283620 26 H 6.894647 5.181668 4.596374 3.405066 2.146165 27 H 4.687989 3.115641 2.680035 2.154766 1.086462 28 H 3.779160 1.095472 2.074031 2.540029 3.102763 29 O 4.537565 2.827780 4.104316 4.933628 5.430785 30 H 5.264738 3.786276 5.061351 5.906327 6.375040 31 H 7.116028 6.821422 7.992735 9.116974 9.675811 32 H 6.160203 6.413727 7.447380 8.697664 9.455306 33 H 6.156360 6.410310 7.447170 8.695123 9.225329 16 17 18 19 20 16 C 0.000000 17 C 1.400384 0.000000 18 C 2.398699 1.401792 0.000000 19 C 2.781471 2.438348 1.393388 0.000000 20 H 3.867739 3.422315 2.159449 1.086279 0.000000 21 H 3.388244 2.155258 1.088170 2.145643 2.477085 22 C 2.535479 1.511738 2.539097 3.826019 4.697306 23 H 3.418590 2.167123 2.682782 4.065336 4.758909 24 H 2.736059 2.169074 3.380862 4.561260 5.498370 25 H 3.016556 2.169526 3.117945 4.352864 5.196683 26 H 1.088347 2.154875 3.389105 3.869768 4.956022 27 H 2.158731 3.420731 3.867441 3.398581 4.292609 28 H 4.228369 4.823425 4.456820 3.416651 3.667373 29 O 6.572611 7.226204 6.839556 5.760258 5.785097 30 H 7.495536 8.153931 7.773243 6.708858 6.696734 31 H 10.912480 11.612654 11.133395 9.932002 9.738954 32 H 10.751604 11.353881 10.713370 9.416511 9.073549 33 H 10.549918 11.349127 10.903756 9.635086 9.475626 21 22 23 24 25 21 H 0.000000 22 C 2.740932 0.000000 23 H 2.456594 1.095372 0.000000 24 H 3.686253 1.096030 1.771077 0.000000 25 H 3.261959 1.098624 1.766093 1.765145 0.000000 26 H 4.293501 2.736758 3.752949 2.558149 3.087251 27 H 4.955533 4.693290 5.537290 4.811046 5.091629 28 H 5.290382 6.240020 6.649822 6.477962 6.971319 29 O 7.589570 8.596085 8.961858 8.734527 9.373333 30 H 8.496891 9.497217 9.842620 9.595429 10.299024 31 H 11.822673 13.013710 13.368310 13.160295 13.755385 32 H 11.343178 12.811856 13.133802 13.103975 13.484067 33 H 11.666227 12.805138 13.262473 13.003962 13.433196 26 27 28 29 30 26 H 0.000000 27 H 2.474543 0.000000 28 H 4.943870 3.135220 0.000000 29 O 7.155557 5.190535 2.439243 0.000000 30 H 8.038604 6.092177 3.400630 0.973823 0.000000 31 H 11.448280 9.271998 6.789243 4.433361 3.616713 32 H 11.407522 9.147938 6.627099 4.575847 4.022633 33 H 11.068229 8.723713 6.624507 4.562230 4.012815 31 32 33 31 H 0.000000 32 H 1.786680 0.000000 33 H 1.786839 1.791171 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.938994 -1.022557 -0.122235 2 8 0 4.540971 -1.268526 -0.150575 3 6 0 3.690865 -0.193677 -0.028083 4 6 0 2.326438 -0.555919 -0.054374 5 6 0 1.333996 0.427357 0.053935 6 6 0 1.727155 1.774243 0.193820 7 6 0 3.066621 2.123058 0.222393 8 6 0 4.062107 1.136987 0.110001 9 1 0 5.108997 1.420260 0.130533 10 1 0 3.360017 3.162900 0.331562 11 1 0 0.947359 2.523508 0.276966 12 6 0 -0.084376 0.045139 0.001232 13 7 0 -1.018015 0.911713 0.084431 14 6 0 -2.356197 0.456643 0.044234 15 6 0 -2.964722 -0.107231 1.175432 16 6 0 -4.302772 -0.497370 1.130896 17 6 0 -5.071732 -0.339285 -0.028752 18 6 0 -4.450355 0.223866 -1.152039 19 6 0 -3.117244 0.627963 -1.119600 20 1 0 -2.652361 1.072174 -1.995136 21 1 0 -5.020224 0.348656 -2.070619 22 6 0 -6.530820 -0.733840 -0.055921 23 1 0 -6.877239 -0.917263 -1.078755 24 1 0 -6.713348 -1.642912 0.528506 25 1 0 -7.168175 0.054934 0.366676 26 1 0 -4.755495 -0.938665 2.016785 27 1 0 -2.383930 -0.235501 2.084622 28 1 0 -0.297807 -1.022533 -0.119528 29 8 0 1.989054 -1.868630 -0.185083 30 1 0 2.822808 -2.367336 -0.251996 31 1 0 6.420358 -1.996205 -0.229333 32 1 0 6.244585 -0.371240 -0.951011 33 1 0 6.242601 -0.567780 0.829344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4056574 0.1462820 0.1387310 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1172.1750319313 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006790 -0.000137 -0.000061 Ang= -0.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008367 0.000169 0.000081 Ang= 0.96 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.807052185 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0095 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 -0.000212611 -0.000040007 -0.000079057 2 8 0.000086054 -0.000060268 -0.000013874 3 6 0.000240041 -0.000065624 -0.000056873 4 6 0.000351800 -0.000023495 -0.000051363 5 6 -0.000666209 0.000756055 0.000390522 6 6 -0.000176847 -0.000214392 -0.000186558 7 6 -0.000160517 -0.000022336 -0.000194580 8 6 0.000180866 0.000204171 0.000034499 9 1 -0.000047504 -0.000140730 0.000030626 10 1 -0.000030974 -0.000012211 0.000059322 11 1 -0.000129332 -0.000075068 0.000161925 12 6 -0.002184159 0.000168294 -0.004348044 13 7 0.001597419 -0.000544746 0.003808366 14 6 0.001473980 0.000221368 -0.000390333 15 6 -0.001242705 0.000119679 0.000683536 16 6 -0.000148225 0.000364877 -0.000183805 17 6 -0.000031076 0.000148895 0.000377289 18 6 0.000149308 -0.000576970 -0.000276399 19 6 0.000939463 -0.000270405 0.000695967 20 1 -0.000012659 -0.000043706 -0.000088269 21 1 0.000131099 0.000018990 -0.000001534 22 6 -0.000078008 0.000140612 -0.000015073 23 1 -0.000009256 -0.000017942 -0.000045086 24 1 0.000055861 0.000003852 -0.000021166 25 1 -0.000050196 -0.000079514 0.000094497 26 1 0.000083921 0.000056671 0.000015510 27 1 0.000135053 0.000326982 -0.000037697 28 1 -0.000171965 -0.000441856 -0.000627365 29 8 -0.000218215 0.000184217 0.000165415 30 1 -0.000008682 -0.000098529 -0.000037869 31 1 0.000051819 -0.000005504 0.000055497 32 1 0.000066932 -0.000050441 -0.000007813 33 1 0.000035525 0.000069082 0.000089786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348044 RMS 0.000713609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005040021 RMS 0.000591084 Search for a local minimum. Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 9 10 8 11 ITU= 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00631 0.01629 0.01919 0.02109 Eigenvalues --- 0.02249 0.02616 0.02641 0.02738 0.02764 Eigenvalues --- 0.02800 0.02804 0.02820 0.02831 0.02835 Eigenvalues --- 0.02838 0.02839 0.02840 0.02847 0.02856 Eigenvalues --- 0.02871 0.02885 0.02900 0.02962 0.04042 Eigenvalues --- 0.06194 0.07044 0.07091 0.10168 0.10677 Eigenvalues --- 0.15916 0.15963 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16022 0.16032 0.16148 0.16533 Eigenvalues --- 0.21055 0.22038 0.22079 0.22344 0.23052 Eigenvalues --- 0.23464 0.24449 0.24878 0.24984 0.25003 Eigenvalues --- 0.25011 0.25150 0.25414 0.30234 0.31371 Eigenvalues --- 0.31993 0.32069 0.32102 0.32168 0.32195 Eigenvalues --- 0.32287 0.33186 0.33197 0.33208 0.33251 Eigenvalues --- 0.33285 0.33335 0.33437 0.33525 0.41683 Eigenvalues --- 0.43450 0.49804 0.49824 0.50100 0.50477 Eigenvalues --- 0.50857 0.52045 0.53195 0.53476 0.55061 Eigenvalues --- 0.55998 0.56134 0.56342 0.56572 0.57209 Eigenvalues --- 0.57909 0.65285 3.65981 RFO step: Lambda=-1.61162488D-03 EMin= 1.01353550D-06 Quartic linear search produced a step of 0.05792. Iteration 1 RMS(Cart)= 0.13334581 RMS(Int)= 0.04076683 Iteration 2 RMS(Cart)= 0.12716406 RMS(Int)= 0.01805456 Iteration 3 RMS(Cart)= 0.10289019 RMS(Int)= 0.00311496 Iteration 4 RMS(Cart)= 0.00488139 RMS(Int)= 0.00011993 Iteration 5 RMS(Cart)= 0.00001292 RMS(Int)= 0.00011979 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68299 -0.00005 0.00003 -0.00247 -0.00245 2.68055 R2 2.06246 -0.00006 0.00001 -0.00007 -0.00006 2.06240 R3 2.07394 -0.00005 0.00001 -0.00114 -0.00113 2.07281 R4 2.07397 -0.00006 0.00002 0.00029 0.00031 2.07428 R5 2.59999 -0.00003 0.00003 -0.00079 -0.00077 2.59923 R6 2.66818 -0.00012 0.00005 0.00148 0.00152 2.66970 R7 2.62363 -0.00005 0.00007 0.00571 0.00572 2.62935 R8 2.64798 -0.00031 0.00019 0.01110 0.01135 2.65933 R9 2.57317 0.00014 -0.00005 0.00210 0.00206 2.57523 R10 2.66461 -0.00035 0.00015 0.00927 0.00949 2.67410 R11 2.77774 0.00003 0.00012 -0.01226 -0.01214 2.76560 R12 2.61620 0.00008 0.00001 0.00446 0.00447 2.62068 R13 2.04963 -0.00003 0.00002 -0.00179 -0.00178 2.04785 R14 2.65637 -0.00020 0.00009 0.00424 0.00427 2.66064 R15 2.05213 -0.00005 0.00001 -0.00063 -0.00062 2.05151 R16 2.04985 -0.00010 0.00001 -0.00038 -0.00037 2.04948 R17 2.41231 0.00504 -0.00067 -0.01476 -0.01542 2.39689 R18 2.07014 0.00027 0.00006 -0.00210 -0.00203 2.06811 R19 2.67210 0.00047 -0.00083 0.05476 0.05393 2.72603 R20 2.65092 -0.00082 0.00050 -0.00449 -0.00398 2.64694 R21 2.64768 0.00039 0.00009 0.00208 0.00218 2.64985 R22 2.63518 -0.00011 0.00004 0.01724 0.01729 2.65247 R23 2.05312 -0.00006 -0.00001 -0.00118 -0.00119 2.05192 R24 2.64634 -0.00007 0.00006 -0.00522 -0.00517 2.64117 R25 2.05668 -0.00004 0.00001 -0.00104 -0.00103 2.05565 R26 2.64900 -0.00063 0.00016 0.01910 0.01924 2.66824 R27 2.85677 -0.00003 -0.00001 0.00436 0.00435 2.86112 R28 2.63312 0.00004 0.00000 -0.00328 -0.00328 2.62984 R29 2.05634 -0.00001 0.00001 -0.00192 -0.00191 2.05443 R30 2.05277 -0.00005 0.00000 -0.00059 -0.00059 2.05218 R31 2.06995 -0.00004 0.00001 -0.00046 -0.00045 2.06950 R32 2.07120 -0.00002 0.00001 -0.00163 -0.00163 2.06957 R33 2.07610 -0.00002 0.00002 -0.00124 -0.00122 2.07488 R34 1.84026 0.00002 0.00001 0.00032 0.00034 1.84060 A1 1.85228 -0.00002 0.00001 0.00127 0.00128 1.85356 A2 1.94112 -0.00004 0.00000 0.00130 0.00130 1.94242 A3 1.94066 -0.00003 0.00000 0.00216 0.00216 1.94282 A4 1.90977 0.00006 0.00001 0.00317 0.00318 1.91295 A5 1.91000 0.00009 -0.00001 -0.00886 -0.00888 1.90113 A6 1.90902 -0.00005 -0.00001 0.00077 0.00076 1.90978 A7 2.06155 0.00011 -0.00002 0.00203 0.00201 2.06355 A8 1.97686 -0.00022 0.00002 -0.00041 -0.00041 1.97645 A9 2.20482 0.00012 -0.00004 0.00256 0.00250 2.20732 A10 2.10150 0.00010 0.00001 -0.00214 -0.00214 2.09936 A11 2.09781 0.00000 0.00001 0.00515 0.00529 2.10310 A12 2.08123 -0.00002 0.00000 0.00021 0.00014 2.08137 A13 2.10414 0.00002 -0.00001 -0.00536 -0.00544 2.09870 A14 2.07198 -0.00004 -0.00006 -0.00561 -0.00594 2.06605 A15 2.09230 -0.00003 -0.00002 0.00318 0.00258 2.09488 A16 2.11880 0.00007 0.00008 0.00167 0.00117 2.11998 A17 2.10887 0.00011 0.00002 -0.00006 0.00010 2.10897 A18 2.05670 -0.00026 -0.00003 0.00476 0.00466 2.06136 A19 2.11762 0.00014 0.00001 -0.00470 -0.00476 2.11285 A20 2.10225 -0.00005 0.00002 0.00248 0.00251 2.10476 A21 2.09987 -0.00001 -0.00002 -0.00089 -0.00091 2.09896 A22 2.08106 0.00005 0.00000 -0.00160 -0.00161 2.07945 A23 2.08394 -0.00014 0.00000 0.00013 0.00007 2.08401 A24 2.10626 -0.00003 -0.00002 0.00262 0.00263 2.10889 A25 2.09298 0.00017 0.00002 -0.00275 -0.00270 2.09028 A26 2.12572 0.00046 0.00002 -0.00834 -0.00891 2.11681 A27 2.03239 -0.00067 -0.00002 0.01380 0.01317 2.04557 A28 2.12505 0.00021 0.00000 -0.00582 -0.00640 2.11865 A29 2.06217 0.00389 0.00016 -0.05565 -0.05548 2.00668 A30 2.11410 -0.00013 0.00001 0.00189 0.00186 2.11596 A31 2.09245 0.00074 0.00000 -0.02062 -0.02067 2.07178 A32 2.07528 -0.00061 -0.00001 0.01961 0.01956 2.09484 A33 2.09780 0.00041 -0.00003 -0.01108 -0.01112 2.08667 A34 2.08331 -0.00049 0.00004 0.02079 0.02084 2.10415 A35 2.10207 0.00008 -0.00001 -0.00971 -0.00972 2.09236 A36 2.11970 0.00019 -0.00003 -0.00574 -0.00581 2.11389 A37 2.07897 -0.00009 0.00001 0.00299 0.00302 2.08199 A38 2.08450 -0.00010 0.00001 0.00275 0.00278 2.08728 A39 2.05501 -0.00038 0.00003 0.01192 0.01187 2.06689 A40 2.11227 0.00030 0.00001 -0.00443 -0.00440 2.10787 A41 2.11564 0.00007 -0.00004 -0.00770 -0.00773 2.10792 A42 2.11993 0.00015 0.00009 -0.00780 -0.00776 2.11217 A43 2.08331 -0.00008 -0.00005 -0.00232 -0.00235 2.08096 A44 2.07995 -0.00007 -0.00004 0.01012 0.01010 2.09005 A45 2.09851 0.00024 -0.00006 -0.00723 -0.00732 2.09119 A46 2.07951 -0.00020 0.00001 0.00013 0.00015 2.07965 A47 2.10514 -0.00003 0.00005 0.00703 0.00707 2.11221 A48 1.94521 -0.00005 -0.00001 0.00029 0.00028 1.94549 A49 1.94725 -0.00004 -0.00001 0.00204 0.00203 1.94929 A50 1.94511 0.00020 0.00001 -0.00797 -0.00797 1.93714 A51 1.88216 0.00002 0.00001 0.00162 0.00163 1.88379 A52 1.87124 -0.00005 -0.00001 0.00043 0.00041 1.87165 A53 1.86897 -0.00008 0.00000 0.00394 0.00394 1.87291 A54 1.86310 0.00011 0.00000 0.00332 0.00332 1.86642 D1 3.13788 0.00000 0.00062 0.19773 0.19835 -2.94695 D2 -1.06977 0.00004 0.00064 0.20302 0.20367 -0.86611 D3 1.06232 -0.00008 0.00063 0.20645 0.20708 1.26940 D4 -3.12986 -0.00009 -0.00074 -0.25474 -0.25548 2.89785 D5 0.01229 -0.00006 -0.00077 -0.26659 -0.26737 -0.25508 D6 -3.13692 -0.00003 0.00001 0.00006 0.00010 -3.13681 D7 0.00535 -0.00005 0.00003 0.00598 0.00604 0.01140 D8 0.00415 -0.00006 0.00003 0.01113 0.01118 0.01533 D9 -3.13676 -0.00008 0.00005 0.01705 0.01712 -3.11965 D10 3.13994 -0.00001 0.00002 0.00904 0.00910 -3.13415 D11 -0.00038 -0.00003 0.00002 0.00825 0.00828 0.00790 D12 -0.00105 0.00002 -0.00001 -0.00358 -0.00356 -0.00461 D13 -3.14137 0.00000 -0.00001 -0.00437 -0.00438 3.13743 D14 -0.00427 0.00005 -0.00004 -0.01202 -0.01209 -0.01636 D15 3.12224 0.00027 -0.00020 -0.06831 -0.06850 3.05374 D16 3.13663 0.00007 -0.00006 -0.01801 -0.01808 3.11855 D17 -0.02004 0.00029 -0.00022 -0.07431 -0.07449 -0.09453 D18 -0.01052 0.00008 -0.00029 -0.09406 -0.09433 -0.10484 D19 3.13176 0.00006 -0.00027 -0.08812 -0.08841 3.04334 D20 0.00140 -0.00001 0.00002 0.00567 0.00571 0.00711 D21 -3.14107 0.00000 0.00002 0.00590 0.00595 -3.13513 D22 -3.12488 -0.00023 0.00019 0.06284 0.06296 -3.06192 D23 0.01584 -0.00022 0.00019 0.06307 0.06319 0.07903 D24 -3.13069 -0.00017 0.00009 0.01989 0.02016 -3.11053 D25 0.00449 -0.00001 -0.00014 -0.04281 -0.04298 -0.03849 D26 -0.00459 0.00005 -0.00009 -0.03802 -0.03809 -0.04268 D27 3.13059 0.00022 -0.00032 -0.10072 -0.10123 3.02936 D28 0.00168 -0.00003 0.00001 0.00175 0.00171 0.00339 D29 -3.14042 -0.00001 0.00002 0.00686 0.00687 -3.13355 D30 -3.13901 -0.00004 0.00000 0.00151 0.00147 -3.13754 D31 0.00209 -0.00002 0.00002 0.00662 0.00662 0.00871 D32 -0.00185 0.00002 -0.00001 -0.00282 -0.00284 -0.00469 D33 3.13848 0.00005 -0.00001 -0.00203 -0.00203 3.13646 D34 3.14024 0.00000 -0.00003 -0.00788 -0.00794 3.13230 D35 -0.00262 0.00003 -0.00003 -0.00709 -0.00712 -0.00974 D36 -3.12605 -0.00069 0.00011 0.05843 0.05878 -3.06727 D37 0.02230 -0.00087 0.00035 0.12439 0.12450 0.14679 D38 1.37481 -0.00196 -0.00127 -0.55381 -0.55494 0.81987 D39 -1.82336 -0.00201 -0.00122 -0.53475 -0.53611 -2.35947 D40 3.09382 0.00002 0.00005 0.01706 0.01720 3.11101 D41 -0.04678 0.00011 0.00003 0.01560 0.01571 -0.03107 D42 0.00826 0.00003 0.00000 -0.00054 -0.00059 0.00767 D43 -3.13233 0.00012 -0.00002 -0.00201 -0.00208 -3.13441 D44 -3.10310 0.00001 -0.00009 -0.03556 -0.03560 -3.13870 D45 0.04612 0.00001 -0.00008 -0.02568 -0.02578 0.02034 D46 -0.01683 -0.00002 -0.00004 -0.01746 -0.01756 -0.03440 D47 3.13238 -0.00003 -0.00003 -0.00758 -0.00773 3.12465 D48 -0.00129 0.00001 0.00002 0.01181 0.01190 0.01061 D49 3.13496 0.00003 0.00002 0.00985 0.00989 -3.13833 D50 3.13930 -0.00008 0.00004 0.01331 0.01339 -3.13050 D51 -0.00764 -0.00005 0.00004 0.01135 0.01138 0.00374 D52 0.00269 -0.00006 0.00000 -0.00475 -0.00480 -0.00211 D53 -3.11481 -0.00008 0.00003 0.00517 0.00518 -3.10963 D54 -3.13355 -0.00008 -0.00001 -0.00277 -0.00278 -3.13633 D55 0.03214 -0.00010 0.00003 0.00714 0.00719 0.03933 D56 -0.01142 0.00006 -0.00003 -0.01357 -0.01366 -0.02509 D57 3.12985 0.00008 -0.00004 -0.01206 -0.01218 3.11768 D58 3.10602 0.00009 -0.00007 -0.02346 -0.02359 3.08243 D59 -0.03588 0.00010 -0.00007 -0.02195 -0.02210 -0.05799 D60 -2.75765 0.00006 0.00003 0.01956 0.01964 -2.73801 D61 -0.65251 0.00002 0.00004 0.02324 0.02333 -0.62918 D62 1.43576 0.00002 0.00004 0.02421 0.02430 1.46006 D63 0.40888 0.00004 0.00007 0.02955 0.02958 0.43845 D64 2.51402 0.00000 0.00008 0.03323 0.03327 2.54728 D65 -1.68089 0.00001 0.00008 0.03420 0.03423 -1.64666 D66 0.01877 -0.00002 0.00005 0.02471 0.02466 0.04343 D67 -3.13056 -0.00002 0.00005 0.01465 0.01462 -3.11595 D68 -3.12251 -0.00003 0.00006 0.02320 0.02317 -3.09934 D69 0.01134 -0.00003 0.00005 0.01314 0.01312 0.02447 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 1.414221 0.001800 NO RMS Displacement 0.329463 0.001200 NO Predicted change in Energy=-1.528512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411321 0.622325 -0.015505 2 8 0 0.118806 -0.321681 0.900964 3 6 0 1.229361 0.032911 1.630896 4 6 0 1.482919 -0.834323 2.716927 5 6 0 2.579821 -0.609563 3.569375 6 6 0 3.427948 0.490260 3.298272 7 6 0 3.179775 1.331410 2.223983 8 6 0 2.073781 1.110224 1.381263 9 1 0 1.889668 1.779277 0.547782 10 1 0 3.840804 2.168098 2.020148 11 1 0 4.274809 0.655695 3.953872 12 6 0 2.770279 -1.447273 4.754185 13 7 0 3.731394 -1.244500 5.556633 14 6 0 3.846909 -2.207607 6.624362 15 6 0 3.774721 -3.583559 6.372362 16 6 0 3.928459 -4.490632 7.432432 17 6 0 4.140254 -4.044426 8.739894 18 6 0 4.199408 -2.653250 8.973982 19 6 0 4.080604 -1.744165 7.927010 20 1 0 4.149720 -0.674901 8.103711 21 1 0 4.341158 -2.291296 9.989272 22 6 0 4.346109 -5.029740 9.870863 23 1 0 4.095351 -4.585622 10.839985 24 1 0 3.732077 -5.927424 9.742308 25 1 0 5.393463 -5.355095 9.923290 26 1 0 3.874658 -5.558322 7.231288 27 1 0 3.600759 -3.952100 5.365912 28 1 0 2.012298 -2.210970 4.954022 29 8 0 0.657115 -1.897863 2.926737 30 1 0 -0.076468 -1.817252 2.291098 31 1 0 -1.380687 0.231061 -0.329099 32 1 0 -0.545596 1.603430 0.456254 33 1 0 0.232875 0.726797 -0.898089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418484 0.000000 3 C 2.397891 1.375452 0.000000 4 C 3.629897 2.328375 1.412745 0.000000 5 C 4.828648 3.641413 2.448309 1.407259 0.000000 6 C 5.073317 4.166144 2.796980 2.423968 1.415071 7 C 4.291163 3.721911 2.417016 2.795122 2.436677 8 C 2.892186 2.470419 1.391391 2.431950 2.828706 9 H 2.636357 2.770328 2.158457 3.420751 3.913169 10 H 4.961236 4.615718 3.395612 3.880678 3.421343 11 H 6.141407 5.248607 3.880571 3.397769 2.149813 12 C 6.095552 4.810881 3.784218 2.486649 1.463492 13 N 7.189983 5.964700 4.827355 3.645246 2.382952 14 C 8.380267 7.086096 6.066809 4.768899 3.673173 15 C 8.718788 7.344506 6.483765 5.115942 4.257837 16 C 10.022364 8.634447 7.836158 6.448662 5.639568 17 C 10.915697 9.564503 8.696886 7.324093 6.400587 18 C 10.620692 9.341368 8.364063 7.059642 6.000791 19 C 9.426623 8.190521 7.136430 5.892431 4.746436 20 H 9.402530 8.261513 7.136304 6.012877 4.798860 21 H 11.452982 10.212981 9.216705 7.948540 6.866266 22 C 12.341769 10.977021 10.160787 8.773721 7.897246 23 H 12.855912 11.522944 10.693552 9.321004 8.424229 24 H 12.461216 11.074722 10.372280 8.964060 8.228758 25 H 12.969377 11.599985 10.730058 9.362767 8.414802 26 H 10.444425 9.033373 8.344091 6.958163 6.290980 27 H 8.122918 6.726046 5.954341 4.606831 3.929684 28 H 6.212704 4.856131 4.085481 2.679551 2.191765 29 O 4.018668 2.622572 2.394693 1.362751 2.401979 30 H 3.374031 2.051180 2.358846 1.891869 3.185652 31 H 1.091375 2.016694 3.270045 4.314343 5.620531 32 H 1.096884 2.084526 2.645144 3.894632 4.935291 33 H 1.097660 2.085404 2.805393 4.131349 5.220368 6 7 8 9 10 6 C 0.000000 7 C 1.386802 0.000000 8 C 2.427560 1.407950 0.000000 9 H 3.404859 2.162085 1.084536 0.000000 10 H 2.149231 1.085614 2.156303 2.475071 0.000000 11 H 1.083676 2.155970 3.416056 4.307294 2.492994 12 C 2.511224 3.780302 4.289814 5.374004 4.657456 13 N 2.863855 4.248076 5.072093 6.133822 4.915743 14 C 4.303125 5.686214 6.453067 7.526676 6.351820 15 C 5.115299 6.459097 7.059453 8.138745 7.213023 16 C 6.492386 7.847588 8.451394 9.532409 8.581328 17 C 7.119130 8.501719 9.219013 10.300066 9.156426 18 C 6.533796 7.904406 8.736785 9.797093 8.469345 19 C 5.181103 6.541802 7.417660 8.465687 7.089029 20 H 4.997079 6.287867 7.258616 8.259715 6.722189 21 H 7.303457 8.647110 9.529384 10.569820 9.145681 22 C 8.632055 10.014955 10.720818 11.803247 10.662924 23 H 9.115231 10.492141 11.224831 12.300667 11.111573 24 H 9.099713 10.465224 11.053756 12.137835 11.188435 25 H 9.051093 10.434993 11.215475 12.291298 11.021291 26 H 7.228659 8.545429 9.051820 10.121748 9.319587 27 H 4.903015 6.161527 6.620892 7.680552 6.979154 28 H 3.470189 4.622182 4.878393 5.945760 5.579184 29 O 3.676777 4.157629 3.666609 4.549722 5.243074 30 H 4.315083 4.530087 3.744528 4.454196 5.594770 31 H 6.028928 5.341049 3.953684 3.723052 6.044423 32 H 5.010516 4.132463 2.821353 2.443320 4.690962 33 H 5.279573 4.335563 2.954894 2.437872 4.859075 11 12 13 14 15 11 H 0.000000 12 C 2.706766 0.000000 13 N 2.544579 1.268378 0.000000 14 C 3.938668 2.287969 1.442554 0.000000 15 C 4.906165 2.862013 2.477597 1.400700 0.000000 16 C 6.221335 4.216209 3.754308 2.423186 1.403625 17 C 6.709340 4.950547 4.259097 2.816991 2.439513 18 C 6.013011 4.615569 3.725840 2.417347 2.795400 19 C 4.645736 3.445565 2.447509 1.402243 2.427729 20 H 4.359736 3.703883 2.643302 2.151594 3.405655 21 H 6.716785 5.530477 4.595201 3.402044 3.882374 22 C 8.206097 6.441871 5.772217 4.330520 3.828502 23 H 8.655758 6.974382 6.261738 4.846458 4.589835 24 H 8.782824 6.773344 6.280896 4.855082 4.105126 25 H 8.544877 6.990838 6.223115 4.814711 4.285762 26 H 7.036730 4.925080 4.629692 3.405352 2.155789 27 H 4.866207 2.708886 2.717450 2.165073 1.085830 28 H 3.786425 1.094395 2.062158 2.481097 2.646096 29 O 4.545698 2.829851 4.098101 4.893174 4.943012 30 H 5.273888 3.782545 5.048919 5.858535 5.882874 31 H 7.106953 6.774001 7.934261 9.034682 9.275728 32 H 6.030576 6.226879 7.239974 8.477243 8.976098 33 H 6.315363 6.566064 7.601913 8.846425 9.164240 16 17 18 19 20 16 C 0.000000 17 C 1.397647 0.000000 18 C 2.413662 1.411973 0.000000 19 C 2.794787 2.440398 1.391653 0.000000 20 H 3.880641 3.429070 2.161875 1.085968 0.000000 21 H 3.397769 2.162122 1.087160 2.149456 2.490927 22 C 2.531998 1.514037 2.544331 3.826756 4.703830 23 H 3.412960 2.169167 2.688281 4.069338 4.773247 24 H 2.727356 2.171894 3.395430 4.573449 5.518009 25 H 3.016275 2.165366 3.102728 4.329844 5.173198 26 H 1.087802 2.153675 3.403217 3.882555 4.968358 27 H 2.160534 3.418090 3.881181 3.415326 4.305454 28 H 3.874409 4.714084 4.597732 3.651637 4.104707 29 O 6.142102 7.108642 7.048945 6.061900 6.363567 30 H 7.044126 8.020475 7.977653 7.003577 7.276820 31 H 10.522488 11.445839 11.225151 10.094085 10.125140 32 H 10.286973 11.066805 10.638894 9.403208 9.258531 33 H 10.501261 11.442155 11.163149 9.939469 9.916594 21 22 23 24 25 21 H 0.000000 22 C 2.741007 0.000000 23 H 2.459282 1.095134 0.000000 24 H 3.695051 1.095171 1.771241 0.000000 25 H 3.240149 1.097978 1.765648 1.766499 0.000000 26 H 4.300878 2.732951 3.744001 2.542005 3.097571 27 H 4.968090 4.691635 5.532761 4.803332 5.094299 28 H 5.548313 6.129230 6.680018 6.300584 6.783172 29 O 7.975359 8.463936 9.036869 8.493808 9.128921 30 H 8.888308 9.345164 9.907139 9.323039 10.034283 31 H 12.065262 12.826201 13.339259 12.864701 13.498360 32 H 11.398582 12.512497 12.948537 12.698152 13.165040 33 H 12.021709 12.885136 13.450758 13.028474 13.443338 26 27 28 29 30 26 H 0.000000 27 H 2.476812 0.000000 28 H 4.456354 2.392570 0.000000 29 O 6.502361 4.339873 2.458545 0.000000 30 H 7.349318 5.247290 3.407216 0.974001 0.000000 31 H 10.876353 8.645622 6.737004 4.391517 3.572395 32 H 10.804185 8.494758 6.428249 4.450714 3.909962 33 H 10.901930 8.513074 6.785575 4.658124 4.091307 31 32 33 31 H 0.000000 32 H 1.788170 0.000000 33 H 1.781316 1.791298 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.865147 -1.051335 -0.452116 2 8 0 4.498226 -1.289357 -0.157206 3 6 0 3.670921 -0.203923 0.013876 4 6 0 2.298821 -0.539517 -0.009942 5 6 0 1.317096 0.456739 0.145198 6 6 0 1.739959 1.792332 0.344707 7 6 0 3.088654 2.113471 0.378040 8 6 0 4.067301 1.115375 0.209589 9 1 0 5.118204 1.382321 0.233282 10 1 0 3.402775 3.140081 0.539154 11 1 0 0.980388 2.555066 0.469771 12 6 0 -0.099724 0.116253 0.009189 13 7 0 -1.002553 1.001287 0.111166 14 6 0 -2.354569 0.501993 0.050181 15 6 0 -2.751996 -0.612010 0.800521 16 6 0 -4.085719 -1.045626 0.742878 17 6 0 -5.023606 -0.392025 -0.061230 18 6 0 -4.599990 0.722482 -0.817599 19 6 0 -3.288420 1.182010 -0.744667 20 1 0 -2.968587 2.053463 -1.308230 21 1 0 -5.313172 1.226941 -1.464752 22 6 0 -6.469395 -0.840786 -0.086065 23 1 0 -6.968187 -0.534816 -1.011758 24 1 0 -6.556884 -1.929033 0.000311 25 1 0 -7.032214 -0.400598 0.747617 26 1 0 -4.390324 -1.909400 1.329755 27 1 0 -2.037610 -1.141001 1.424099 28 1 0 -0.342857 -0.918818 -0.250069 29 8 0 1.934620 -1.841990 -0.177306 30 1 0 2.750144 -2.344138 -0.354643 31 1 0 6.285980 -2.015083 -0.743989 32 1 0 5.976121 -0.336428 -1.276583 33 1 0 6.404447 -0.679389 0.428604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3683491 0.1500435 0.1388594 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1173.9795916683 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.67D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995544 -0.094204 -0.004097 -0.000982 Ang= -10.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.806789128 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0096 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 0.000026201 0.000339201 -0.001890589 2 8 -0.000904442 -0.000066520 0.001526418 3 6 0.003672731 -0.000058492 0.000770634 4 6 0.003361332 -0.000081581 0.001208933 5 6 -0.005597729 0.006678087 -0.004846630 6 6 -0.002517221 -0.002307307 -0.002597140 7 6 -0.001521830 -0.002333734 -0.000315753 8 6 -0.000063047 -0.000779986 0.002181563 9 1 -0.000466583 -0.000313309 -0.000546538 10 1 -0.000026381 0.000313734 0.000216294 11 1 -0.000182346 -0.000173354 0.001018465 12 6 -0.014006642 0.003630106 -0.012852162 13 7 0.015073687 -0.016241324 0.027210800 14 6 0.001072131 0.015611614 -0.013598838 15 6 0.000032013 -0.005638435 0.010472259 16 6 -0.001483916 0.005658203 -0.005221672 17 6 0.000533025 0.003970101 0.004205905 18 6 -0.000350178 -0.006391503 -0.003184642 19 6 0.000818791 -0.003300184 0.000627999 20 1 -0.000479257 -0.000019309 -0.000463507 21 1 0.000892489 0.000217854 0.000175284 22 6 -0.000188424 0.001788802 -0.000828825 23 1 -0.000054763 0.000023743 0.000094180 24 1 -0.000067596 -0.000336992 -0.000222114 25 1 0.000147509 -0.000517604 0.000403067 26 1 0.000325294 -0.000163913 -0.000026142 27 1 0.001477327 0.001138650 -0.000430419 28 1 0.000200502 -0.002266056 -0.004320697 29 8 -0.000720455 0.001133297 0.001526245 30 1 0.000784344 0.000108407 -0.000767530 31 1 -0.000233588 -0.000102223 -0.000079851 32 1 -0.000063185 0.000049588 0.000172965 33 1 0.000510207 0.000430438 0.000382036 ------------------------------------------------------------------- Cartesian Forces: Max 0.027210800 RMS 0.005066924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024930766 RMS 0.003139522 Search for a local minimum. Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 9 10 8 12 11 DE= 2.63D-04 DEPred=-1.53D-03 R=-1.72D-01 Trust test=-1.72D-01 RLast= 9.73D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44739. Iteration 1 RMS(Cart)= 0.12100642 RMS(Int)= 0.00677459 Iteration 2 RMS(Cart)= 0.03124712 RMS(Int)= 0.00028040 Iteration 3 RMS(Cart)= 0.00045247 RMS(Int)= 0.00002962 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68055 0.00130 0.00109 0.00000 0.00109 2.68164 R2 2.06240 0.00027 0.00003 0.00000 0.00003 2.06243 R3 2.07281 0.00013 0.00051 0.00000 0.00051 2.07332 R4 2.07428 0.00003 -0.00014 0.00000 -0.00014 2.07414 R5 2.59923 0.00031 0.00034 0.00000 0.00034 2.59957 R6 2.66970 -0.00163 -0.00068 0.00000 -0.00068 2.66902 R7 2.62935 -0.00310 -0.00256 0.00000 -0.00254 2.62680 R8 2.65933 -0.00472 -0.00508 0.00000 -0.00509 2.65424 R9 2.57523 -0.00089 -0.00092 0.00000 -0.00092 2.57431 R10 2.67410 -0.00411 -0.00424 0.00000 -0.00426 2.66984 R11 2.76560 0.00379 0.00543 0.00000 0.00543 2.77103 R12 2.62068 -0.00194 -0.00200 0.00000 -0.00200 2.61867 R13 2.04785 0.00045 0.00079 0.00000 0.00079 2.04865 R14 2.66064 -0.00271 -0.00191 0.00000 -0.00190 2.65874 R15 2.05151 0.00019 0.00028 0.00000 0.00028 2.05179 R16 2.04948 0.00031 0.00017 0.00000 0.00017 2.04964 R17 2.39689 0.02493 0.00690 0.00000 0.00690 2.40379 R18 2.06811 0.00065 0.00091 0.00000 0.00091 2.06902 R19 2.72603 -0.01374 -0.02413 0.00000 -0.02413 2.70190 R20 2.64694 -0.00025 0.00178 0.00000 0.00178 2.64872 R21 2.64985 -0.00088 -0.00098 0.00000 -0.00098 2.64888 R22 2.65247 -0.00571 -0.00773 0.00000 -0.00773 2.64473 R23 2.05192 -0.00022 0.00053 0.00000 0.00053 2.05246 R24 2.64117 0.00035 0.00231 0.00000 0.00232 2.64349 R25 2.05565 0.00015 0.00046 0.00000 0.00046 2.05611 R26 2.66824 -0.00711 -0.00861 0.00000 -0.00860 2.65964 R27 2.86112 -0.00106 -0.00194 0.00000 -0.00194 2.85917 R28 2.62984 -0.00055 0.00147 0.00000 0.00147 2.63131 R29 2.05443 0.00035 0.00085 0.00000 0.00085 2.05529 R30 2.05218 -0.00013 0.00026 0.00000 0.00026 2.05245 R31 2.06950 0.00010 0.00020 0.00000 0.00020 2.06970 R32 2.06957 0.00034 0.00073 0.00000 0.00073 2.07030 R33 2.07488 0.00031 0.00055 0.00000 0.00055 2.07542 R34 1.84060 -0.00008 -0.00015 0.00000 -0.00015 1.84045 A1 1.85356 0.00024 -0.00057 0.00000 -0.00057 1.85298 A2 1.94242 -0.00030 -0.00058 0.00000 -0.00058 1.94184 A3 1.94282 -0.00024 -0.00096 0.00000 -0.00096 1.94186 A4 1.91295 0.00004 -0.00142 0.00000 -0.00142 1.91153 A5 1.90113 0.00046 0.00397 0.00000 0.00397 1.90510 A6 1.90978 -0.00016 -0.00034 0.00000 -0.00034 1.90944 A7 2.06355 -0.00148 -0.00090 0.00000 -0.00090 2.06265 A8 1.97645 0.00122 0.00019 0.00000 0.00019 1.97664 A9 2.20732 -0.00171 -0.00112 0.00000 -0.00111 2.20621 A10 2.09936 0.00049 0.00096 0.00000 0.00096 2.10032 A11 2.10310 -0.00034 -0.00237 0.00000 -0.00240 2.10070 A12 2.08137 -0.00009 -0.00006 0.00000 -0.00004 2.08132 A13 2.09870 0.00043 0.00244 0.00000 0.00245 2.10115 A14 2.06605 0.00037 0.00266 0.00000 0.00272 2.06877 A15 2.09488 -0.00066 -0.00115 0.00000 -0.00101 2.09387 A16 2.11998 0.00035 -0.00053 0.00000 -0.00038 2.11959 A17 2.10897 0.00045 -0.00004 0.00000 -0.00008 2.10889 A18 2.06136 -0.00098 -0.00209 0.00000 -0.00207 2.05929 A19 2.11285 0.00053 0.00213 0.00000 0.00215 2.11500 A20 2.10476 -0.00037 -0.00112 0.00000 -0.00113 2.10364 A21 2.09896 0.00011 0.00041 0.00000 0.00041 2.09937 A22 2.07945 0.00026 0.00072 0.00000 0.00072 2.08018 A23 2.08401 -0.00060 -0.00003 0.00000 -0.00002 2.08399 A24 2.10889 -0.00040 -0.00118 0.00000 -0.00118 2.10771 A25 2.09028 0.00100 0.00121 0.00000 0.00120 2.09148 A26 2.11681 0.00260 0.00399 0.00000 0.00413 2.12095 A27 2.04557 -0.00429 -0.00589 0.00000 -0.00575 2.03982 A28 2.11865 0.00183 0.00286 0.00000 0.00301 2.12166 A29 2.00668 0.01973 0.02482 0.00000 0.02482 2.03151 A30 2.11596 0.00624 -0.00083 0.00000 -0.00082 2.11514 A31 2.07178 -0.00153 0.00925 0.00000 0.00926 2.08104 A32 2.09484 -0.00472 -0.00875 0.00000 -0.00874 2.08610 A33 2.08667 0.00220 0.00498 0.00000 0.00498 2.09165 A34 2.10415 -0.00229 -0.00932 0.00000 -0.00932 2.09483 A35 2.09236 0.00010 0.00435 0.00000 0.00435 2.09670 A36 2.11389 0.00137 0.00260 0.00000 0.00261 2.11650 A37 2.08199 -0.00063 -0.00135 0.00000 -0.00136 2.08064 A38 2.08728 -0.00074 -0.00124 0.00000 -0.00125 2.08603 A39 2.06689 -0.00195 -0.00531 0.00000 -0.00529 2.06159 A40 2.10787 0.00135 0.00197 0.00000 0.00196 2.10984 A41 2.10792 0.00059 0.00346 0.00000 0.00345 2.11137 A42 2.11217 0.00106 0.00347 0.00000 0.00348 2.11566 A43 2.08096 -0.00040 0.00105 0.00000 0.00104 2.08201 A44 2.09005 -0.00066 -0.00452 0.00000 -0.00453 2.08552 A45 2.09119 0.00205 0.00328 0.00000 0.00329 2.09447 A46 2.07965 -0.00155 -0.00007 0.00000 -0.00006 2.07959 A47 2.11221 -0.00049 -0.00316 0.00000 -0.00316 2.10905 A48 1.94549 -0.00006 -0.00012 0.00000 -0.00012 1.94537 A49 1.94929 -0.00032 -0.00091 0.00000 -0.00091 1.94838 A50 1.93714 0.00088 0.00357 0.00000 0.00357 1.94071 A51 1.88379 0.00009 -0.00073 0.00000 -0.00073 1.88306 A52 1.87165 -0.00025 -0.00018 0.00000 -0.00018 1.87147 A53 1.87291 -0.00037 -0.00176 0.00000 -0.00176 1.87115 A54 1.86642 -0.00126 -0.00148 0.00000 -0.00148 1.86494 D1 -2.94695 -0.00036 -0.08874 0.00000 -0.08874 -3.03569 D2 -0.86611 -0.00034 -0.09112 0.00000 -0.09112 -0.95722 D3 1.26940 -0.00093 -0.09265 0.00000 -0.09265 1.17675 D4 2.89785 0.00058 0.11430 0.00000 0.11430 3.01214 D5 -0.25508 0.00071 0.11962 0.00000 0.11962 -0.13546 D6 -3.13681 -0.00014 -0.00005 0.00000 -0.00006 -3.13687 D7 0.01140 -0.00021 -0.00270 0.00000 -0.00271 0.00869 D8 0.01533 -0.00025 -0.00500 0.00000 -0.00501 0.01033 D9 -3.11965 -0.00032 -0.00766 0.00000 -0.00766 -3.12731 D10 -3.13415 -0.00002 -0.00407 0.00000 -0.00408 -3.13823 D11 0.00790 -0.00011 -0.00370 0.00000 -0.00371 0.00419 D12 -0.00461 0.00013 0.00159 0.00000 0.00159 -0.00303 D13 3.13743 0.00004 0.00196 0.00000 0.00196 3.13939 D14 -0.01636 0.00018 0.00541 0.00000 0.00542 -0.01095 D15 3.05374 0.00133 0.03064 0.00000 0.03064 3.08438 D16 3.11855 0.00025 0.00809 0.00000 0.00809 3.12664 D17 -0.09453 0.00140 0.03333 0.00000 0.03332 -0.06121 D18 -0.10484 0.00079 0.04220 0.00000 0.04220 -0.06265 D19 3.04334 0.00072 0.03955 0.00000 0.03956 3.08290 D20 0.00711 0.00002 -0.00256 0.00000 -0.00256 0.00455 D21 -3.13513 -0.00006 -0.00266 0.00000 -0.00267 -3.13779 D22 -3.06192 -0.00110 -0.02817 0.00000 -0.02815 -3.09007 D23 0.07903 -0.00118 -0.02827 0.00000 -0.02825 0.05078 D24 -3.11053 -0.00144 -0.00902 0.00000 -0.00907 -3.11960 D25 -0.03849 0.00067 0.01923 0.00000 0.01923 -0.01926 D26 -0.04268 -0.00025 0.01704 0.00000 0.01703 -0.02564 D27 3.02936 0.00186 0.04529 0.00000 0.04534 3.07470 D28 0.00339 -0.00014 -0.00077 0.00000 -0.00076 0.00264 D29 -3.13355 -0.00018 -0.00307 0.00000 -0.00307 -3.13662 D30 -3.13754 -0.00006 -0.00066 0.00000 -0.00065 -3.13818 D31 0.00871 -0.00010 -0.00296 0.00000 -0.00296 0.00575 D32 -0.00469 0.00007 0.00127 0.00000 0.00127 -0.00342 D33 3.13646 0.00016 0.00091 0.00000 0.00090 3.13736 D34 3.13230 0.00011 0.00355 0.00000 0.00356 3.13586 D35 -0.00974 0.00020 0.00319 0.00000 0.00319 -0.00655 D36 -3.06727 -0.00251 -0.02630 0.00000 -0.02635 -3.09363 D37 0.14679 -0.00447 -0.05570 0.00000 -0.05564 0.09115 D38 0.81987 -0.00052 0.24828 0.00000 0.24824 1.06811 D39 -2.35947 -0.00108 0.23985 0.00000 0.23989 -2.11959 D40 3.11101 -0.00009 -0.00769 0.00000 -0.00771 3.10330 D41 -0.03107 0.00043 -0.00703 0.00000 -0.00705 -0.03812 D42 0.00767 0.00041 0.00027 0.00000 0.00028 0.00795 D43 -3.13441 0.00093 0.00093 0.00000 0.00094 -3.13347 D44 -3.13870 0.00025 0.01593 0.00000 0.01592 -3.12279 D45 0.02034 0.00022 0.01153 0.00000 0.01154 0.03188 D46 -0.03440 -0.00005 0.00786 0.00000 0.00787 -0.02652 D47 3.12465 -0.00009 0.00346 0.00000 0.00349 3.12814 D48 0.01061 -0.00035 -0.00532 0.00000 -0.00534 0.00527 D49 -3.13833 0.00008 -0.00442 0.00000 -0.00443 3.14042 D50 -3.13050 -0.00087 -0.00599 0.00000 -0.00600 -3.13650 D51 0.00374 -0.00044 -0.00509 0.00000 -0.00509 -0.00135 D52 -0.00211 -0.00007 0.00215 0.00000 0.00216 0.00005 D53 -3.10963 -0.00002 -0.00232 0.00000 -0.00231 -3.11194 D54 -3.13633 -0.00050 0.00125 0.00000 0.00125 -3.13508 D55 0.03933 -0.00045 -0.00322 0.00000 -0.00322 0.03611 D56 -0.02509 0.00044 0.00611 0.00000 0.00613 -0.01896 D57 3.11768 0.00048 0.00545 0.00000 0.00547 3.12314 D58 3.08243 0.00040 0.01055 0.00000 0.01057 3.09300 D59 -0.05799 0.00044 0.00989 0.00000 0.00991 -0.04808 D60 -2.73801 0.00012 -0.00879 0.00000 -0.00880 -2.74681 D61 -0.62918 -0.00003 -0.01044 0.00000 -0.01045 -0.63963 D62 1.46006 -0.00011 -0.01087 0.00000 -0.01088 1.44918 D63 0.43845 0.00022 -0.01323 0.00000 -0.01322 0.42523 D64 2.54728 0.00007 -0.01488 0.00000 -0.01487 2.53241 D65 -1.64666 -0.00001 -0.01532 0.00000 -0.01530 -1.66196 D66 0.04343 -0.00028 -0.01103 0.00000 -0.01101 0.03242 D67 -3.11595 -0.00026 -0.00654 0.00000 -0.00652 -3.12247 D68 -3.09934 -0.00032 -0.01037 0.00000 -0.01034 -3.10968 D69 0.02447 -0.00030 -0.00587 0.00000 -0.00585 0.01861 Item Value Threshold Converged? Maximum Force 0.024931 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.642925 0.001800 NO RMS Displacement 0.148738 0.001200 NO Predicted change in Energy=-1.078306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411979 0.699782 -0.019007 2 8 0 0.004619 -0.196260 0.999470 3 6 0 1.169144 0.084864 1.675650 4 6 0 1.399252 -0.775836 2.771585 5 6 0 2.543859 -0.617958 3.570176 6 6 0 3.458757 0.407693 3.242988 7 6 0 3.231160 1.244099 2.161828 8 6 0 2.079453 1.089503 1.368627 9 1 0 1.910607 1.753008 0.527401 10 1 0 3.942516 2.026539 1.915584 11 1 0 4.340961 0.519378 3.863075 12 6 0 2.738343 -1.469379 4.748092 13 7 0 3.751853 -1.335943 5.505094 14 6 0 3.863200 -2.263323 6.587616 15 6 0 3.974158 -3.641006 6.354653 16 6 0 4.127874 -4.519553 7.433178 17 6 0 4.167572 -4.051585 8.750856 18 6 0 4.048228 -2.665924 8.966574 19 6 0 3.917196 -1.778401 7.901682 20 1 0 3.843266 -0.708654 8.074320 21 1 0 4.059219 -2.282994 9.984485 22 6 0 4.372260 -5.004923 9.907767 23 1 0 3.993476 -4.584343 10.845417 24 1 0 3.864418 -5.960741 9.738209 25 1 0 5.437817 -5.225125 10.057064 26 1 0 4.211924 -5.587123 7.240631 27 1 0 3.940980 -4.024878 5.339181 28 1 0 1.950979 -2.197800 4.967670 29 8 0 0.500981 -1.763539 3.042352 30 1 0 -0.231986 -1.659869 2.409473 31 1 0 -1.395755 0.355614 -0.342836 32 1 0 -0.489418 1.726014 0.361248 33 1 0 0.276301 0.678589 -0.873712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419064 0.000000 3 C 2.397902 1.375634 0.000000 4 C 3.639424 2.328369 1.412384 0.000000 5 C 4.832768 3.637870 2.443978 1.404563 0.000000 6 C 5.070357 4.162836 2.793402 2.421678 1.412817 7 C 4.280746 3.719715 2.414976 2.794249 2.433738 8 C 2.878305 2.468684 1.390045 2.431143 2.824520 9 H 2.608112 2.766818 2.156605 3.419488 3.909088 10 H 4.946166 4.613799 3.394004 3.879979 3.418667 11 H 6.139507 5.245592 3.877377 3.394493 2.146834 12 C 6.111875 4.811054 3.783907 2.486110 1.466365 13 N 7.210920 5.970032 4.832569 3.649729 2.391372 14 C 8.408604 7.098505 6.074482 4.779723 3.681417 15 C 8.871538 7.503432 6.606306 5.260961 4.351768 16 C 10.167929 8.779789 7.943795 6.572004 5.714397 17 C 10.975348 9.606128 8.726931 7.358383 6.423837 18 C 10.581214 9.269561 8.307439 6.997671 5.964764 19 C 9.360580 8.090238 7.055992 5.801989 4.689843 20 H 9.251635 8.065436 6.980228 5.839239 4.688710 21 H 11.355986 10.075948 9.110216 7.834084 6.797943 22 C 12.408604 11.025302 10.194785 8.811870 7.921715 23 H 12.859460 11.493864 10.670660 9.296316 8.412059 24 H 12.563972 11.157636 10.431621 9.027410 8.266429 25 H 13.071030 11.698253 10.801187 9.443748 8.466445 26 H 10.658705 9.258234 8.508758 7.143666 6.399006 27 H 8.365455 6.999025 6.163969 4.858930 4.085148 28 H 6.232696 4.851916 4.081570 2.673793 2.190981 29 O 4.034026 2.622233 2.393932 1.362264 2.400897 30 H 3.390850 2.046030 2.354942 1.890390 3.184042 31 H 1.091390 2.016779 3.275102 4.334958 5.637380 32 H 1.097152 2.084835 2.678032 3.954245 4.999219 33 H 1.097587 2.085182 2.765668 4.082225 5.154705 6 7 8 9 10 6 C 0.000000 7 C 1.385742 0.000000 8 C 2.424990 1.406947 0.000000 9 H 3.403095 2.161991 1.084624 0.000000 10 H 2.148648 1.085761 2.155970 2.475991 0.000000 11 H 1.084096 2.156645 3.414928 4.307573 2.494597 12 C 2.511520 3.780818 4.289848 5.374305 4.657743 13 N 2.871114 4.255016 5.078393 6.140785 4.922116 14 C 4.299353 5.682348 6.454537 7.527931 6.343272 15 C 5.132257 6.480438 7.129382 8.204298 7.199125 16 C 6.502551 7.861992 8.510953 9.589111 8.563266 17 C 7.122092 8.505082 9.235168 10.315639 9.149600 18 C 6.523346 7.890529 8.701041 9.762993 8.470351 19 C 5.166489 6.523195 7.367699 8.418864 7.093066 20 H 4.973515 6.256635 7.163151 8.170125 6.739523 21 H 7.283415 8.620906 9.461830 10.504394 9.148381 22 C 8.634245 10.017582 10.738525 11.820349 10.653691 23 H 9.110613 10.486018 11.210065 12.286652 11.110728 24 H 9.105461 10.474363 11.087919 12.172029 11.180170 25 H 9.059633 10.442937 11.253536 12.326801 11.004828 26 H 7.244738 8.568648 9.143588 10.209850 9.294975 27 H 4.926891 6.193669 6.737023 7.788428 6.952746 28 H 3.469369 4.621502 4.876062 5.943610 5.579112 29 O 3.674635 4.156331 3.665076 4.547321 5.241991 30 H 4.311745 4.526338 3.739673 4.447541 5.591064 31 H 6.035489 5.335831 3.942685 3.693514 6.032378 32 H 5.062656 4.161374 2.831794 2.405921 4.706200 33 H 5.210434 4.273815 2.906594 2.405919 4.799820 11 12 13 14 15 11 H 0.000000 12 C 2.703107 0.000000 13 N 2.546662 1.272030 0.000000 14 C 3.923621 2.297717 1.429785 0.000000 15 C 4.863260 2.970563 2.466675 1.401641 0.000000 16 C 6.179148 4.294654 3.740892 2.423964 1.399532 17 C 6.694338 4.973189 4.252353 2.823142 2.438806 18 C 6.023084 4.576365 3.720018 2.419868 2.788979 19 C 4.665802 3.380876 2.442692 1.401725 2.421950 20 H 4.414787 3.586552 2.646275 2.151205 3.401923 21 H 6.738273 5.461364 4.588717 3.402576 3.876482 22 C 8.188845 6.464674 5.764534 4.335772 3.826666 23 H 8.655738 6.961016 6.255360 4.851079 4.588815 24 H 8.759922 6.807471 6.270621 4.857689 4.103860 25 H 8.518679 7.041163 6.220019 4.825842 4.284807 26 H 6.979533 5.033886 4.614790 3.405244 2.151478 27 H 4.794699 2.885533 2.700680 2.160490 1.086113 28 H 3.783543 1.094877 2.067552 2.507012 2.846019 29 O 4.542108 2.828757 4.100745 4.911538 5.153560 30 H 5.270096 3.785271 5.055568 5.881461 6.097622 31 H 7.115224 6.807269 7.972296 9.085516 9.469176 32 H 6.086980 6.314537 7.336424 8.580662 9.200507 33 H 6.243713 6.502314 7.538366 8.785904 9.196864 16 17 18 19 20 16 C 0.000000 17 C 1.398873 0.000000 18 C 2.406987 1.407421 0.000000 19 C 2.788870 2.439498 1.392430 0.000000 20 H 3.874922 3.426086 2.160795 1.086107 0.000000 21 H 3.393534 2.159049 1.087612 2.147755 2.484736 22 C 2.533555 1.513008 2.541999 3.826474 4.700988 23 H 3.415499 2.168254 2.685773 4.067518 4.766813 24 H 2.731227 2.170633 3.388956 4.568105 5.509392 25 H 3.016382 2.167232 3.109604 4.340261 5.183857 26 H 1.088046 2.154211 3.396922 3.876882 4.962903 27 H 2.159735 3.419296 3.875079 3.407879 4.299753 28 H 4.025933 4.760494 4.539695 3.556731 3.930596 29 O 6.326873 7.160032 6.963739 5.940020 6.132239 30 H 7.240427 8.080195 7.894805 6.884339 7.042938 31 H 10.711868 11.535564 11.199632 10.037606 9.971385 32 H 10.504223 11.200613 10.673846 9.410490 9.175579 33 H 10.528994 11.408279 11.056420 9.813279 9.732161 21 22 23 24 25 21 H 0.000000 22 C 2.740944 0.000000 23 H 2.457993 1.095240 0.000000 24 H 3.691127 1.095555 1.771168 0.000000 25 H 3.249913 1.098267 1.765849 1.765894 0.000000 26 H 4.297595 2.734645 3.748035 2.549166 3.092919 27 H 4.962559 4.692384 5.534834 4.806753 5.093086 28 H 5.442460 6.176334 6.664480 6.370166 6.872020 29 O 7.818191 8.522165 9.002348 8.588580 9.249924 30 H 8.728318 9.413442 9.877866 9.433366 10.165793 31 H 11.973828 12.925951 13.365028 13.007430 13.638191 32 H 11.374047 12.652172 13.032066 12.882915 13.321385 33 H 11.873579 12.857662 13.373624 13.021834 13.452767 26 27 28 29 30 26 H 0.000000 27 H 2.475789 0.000000 28 H 4.665376 2.726965 0.000000 29 O 6.783541 4.714093 2.449066 0.000000 30 H 7.649297 5.620507 3.405741 0.973922 0.000000 31 H 11.147697 8.941743 6.776579 4.421302 3.604404 32 H 11.086501 8.802330 6.524644 4.510675 3.965564 33 H 10.981385 8.611185 6.723087 4.620609 4.062763 31 32 33 31 H 0.000000 32 H 1.787505 0.000000 33 H 1.783791 1.791242 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.905482 -1.030966 -0.337314 2 8 0 4.515648 -1.278578 -0.193129 3 6 0 3.679230 -0.201557 -0.012022 4 6 0 2.310121 -0.546743 -0.046936 5 6 0 1.324636 0.440648 0.116389 6 6 0 1.735562 1.775656 0.328390 7 6 0 3.080546 2.106766 0.369200 8 6 0 4.065742 1.117269 0.196616 9 1 0 5.115168 1.389676 0.226730 10 1 0 3.386487 3.134881 0.537293 11 1 0 0.967663 2.530026 0.456931 12 6 0 -0.093758 0.085076 0.007049 13 7 0 -1.009716 0.959654 0.126183 14 6 0 -2.356119 0.482985 0.060827 15 6 0 -2.845482 -0.440070 0.995220 16 6 0 -4.181271 -0.852896 0.932518 17 6 0 -5.046047 -0.366334 -0.053517 18 6 0 -4.536004 0.554876 -0.987360 19 6 0 -3.215260 0.991210 -0.923255 20 1 0 -2.832992 1.715683 -1.636444 21 1 0 -5.187045 0.932228 -1.772630 22 6 0 -6.498306 -0.789162 -0.090315 23 1 0 -6.926671 -0.664728 -1.090601 24 1 0 -6.620994 -1.838340 0.200226 25 1 0 -7.104580 -0.187738 0.600272 26 1 0 -4.550046 -1.570675 1.662341 27 1 0 -2.188871 -0.833336 1.765833 28 1 0 -0.325734 -0.960281 -0.221362 29 8 0 1.956489 -1.848632 -0.236125 30 1 0 2.780808 -2.347223 -0.379054 31 1 0 6.362285 -1.992778 -0.576856 32 1 0 6.100698 -0.319882 -1.149714 33 1 0 6.340311 -0.647960 0.594849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3851136 0.1482019 0.1388211 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1172.9975070274 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.63D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997731 -0.067275 -0.002455 -0.000356 Ang= -7.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.027624 0.001655 0.000682 Ang= 3.17 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.807637498 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 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 -0.000041160 -0.000075218 -0.000987912 2 8 -0.000446408 0.000202957 0.000843312 3 6 0.002132859 -0.000111876 0.000184694 4 6 0.002105428 -0.000209090 0.000663596 5 6 -0.003309004 0.004247128 -0.002573368 6 6 -0.001630667 -0.001276643 -0.001454905 7 6 -0.000986106 -0.001268019 -0.000167834 8 6 0.000032986 -0.000295701 0.001225664 9 1 -0.000244478 -0.000251564 -0.000229884 10 1 -0.000012055 0.000165727 0.000140151 11 1 -0.000146449 -0.000123858 0.000641221 12 6 -0.008331986 0.001429645 -0.008695757 13 7 0.008669983 -0.008801876 0.017481835 14 6 0.001597559 0.008456740 -0.008496610 15 6 -0.001464309 -0.002571757 0.005851303 16 6 -0.000750973 0.003110191 -0.002728589 17 6 -0.000139434 0.002073805 0.002298256 18 6 0.000226042 -0.003629467 -0.002006215 19 6 0.001593999 -0.001894994 0.000779835 20 1 -0.000239357 -0.000060657 -0.000283280 21 1 0.000509729 0.000214592 0.000094588 22 6 -0.000186392 0.001060282 -0.000457610 23 1 -0.000046089 -0.000034892 0.000008061 24 1 0.000015196 -0.000194211 -0.000129671 25 1 0.000063000 -0.000306428 0.000274458 26 1 0.000249156 -0.000036503 -0.000016372 27 1 0.000588088 0.001057007 -0.000403992 28 1 0.000051609 -0.001792867 -0.002626295 29 8 -0.000506992 0.000775404 0.000789523 30 1 0.000416344 -0.000071141 -0.000349161 31 1 -0.000056150 -0.000101671 0.000034968 32 1 -0.000003270 0.000039411 0.000090804 33 1 0.000289301 0.000275541 0.000205186 ------------------------------------------------------------------- Cartesian Forces: Max 0.017481835 RMS 0.003048547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015653486 RMS 0.001861740 Search for a local minimum. Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 8 12 11 13 ITU= 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00285 0.00665 0.01725 0.01928 Eigenvalues --- 0.02131 0.02427 0.02617 0.02645 0.02741 Eigenvalues --- 0.02774 0.02802 0.02819 0.02832 0.02836 Eigenvalues --- 0.02838 0.02840 0.02843 0.02845 0.02858 Eigenvalues --- 0.02862 0.02874 0.02894 0.02957 0.04119 Eigenvalues --- 0.05861 0.07017 0.07118 0.08206 0.10180 Eigenvalues --- 0.10671 0.15956 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16010 0.16024 0.16043 0.16066 0.16238 Eigenvalues --- 0.16640 0.22046 0.22081 0.22302 0.23051 Eigenvalues --- 0.23460 0.24452 0.24858 0.24977 0.24996 Eigenvalues --- 0.25016 0.25165 0.25430 0.28242 0.31331 Eigenvalues --- 0.31992 0.32066 0.32101 0.32165 0.32193 Eigenvalues --- 0.32248 0.33173 0.33193 0.33203 0.33233 Eigenvalues --- 0.33286 0.33322 0.33349 0.33526 0.37902 Eigenvalues --- 0.43451 0.49816 0.49840 0.50114 0.50520 Eigenvalues --- 0.50846 0.52033 0.52922 0.53470 0.55029 Eigenvalues --- 0.55998 0.56099 0.56235 0.56568 0.57195 Eigenvalues --- 0.57996 0.61910 2.62948 RFO step: Lambda=-1.52132223D-03 EMin= 3.60176230D-04 Quartic linear search produced a step of 0.00128. Iteration 1 RMS(Cart)= 0.25450884 RMS(Int)= 0.01391740 Iteration 2 RMS(Cart)= 0.06683159 RMS(Int)= 0.00087837 Iteration 3 RMS(Cart)= 0.00230169 RMS(Int)= 0.00057406 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00057406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68164 0.00050 0.00000 -0.00111 -0.00111 2.68053 R2 2.06243 0.00007 0.00000 -0.00542 -0.00542 2.05701 R3 2.07332 0.00007 0.00000 -0.00659 -0.00659 2.06673 R4 2.07414 0.00002 0.00000 -0.00525 -0.00525 2.06889 R5 2.59957 0.00006 0.00000 -0.00139 -0.00139 2.59818 R6 2.66902 -0.00093 0.00000 0.01339 0.01334 2.68236 R7 2.62680 -0.00173 0.00000 0.03492 0.03468 2.66148 R8 2.65424 -0.00285 0.00001 0.06231 0.06252 2.71676 R9 2.57431 -0.00036 0.00000 0.00383 0.00383 2.57814 R10 2.66984 -0.00246 0.00001 0.04475 0.04500 2.71483 R11 2.77103 0.00219 -0.00001 -0.04649 -0.04650 2.72453 R12 2.61867 -0.00108 0.00000 0.03127 0.03132 2.64999 R13 2.04865 0.00023 0.00000 -0.00893 -0.00893 2.03971 R14 2.65874 -0.00157 0.00000 0.02488 0.02469 2.68343 R15 2.05179 0.00008 0.00000 -0.00677 -0.00677 2.04502 R16 2.04964 0.00006 0.00000 -0.00728 -0.00728 2.04236 R17 2.40379 0.01565 -0.00001 -0.04115 -0.04116 2.36263 R18 2.06902 0.00063 0.00000 0.01769 0.01769 2.08671 R19 2.70190 -0.00849 0.00004 0.07240 0.07244 2.77434 R20 2.64872 -0.00105 0.00000 0.02451 0.02454 2.67326 R21 2.64888 -0.00037 0.00000 0.04301 0.04301 2.69189 R22 2.64473 -0.00304 0.00001 0.04374 0.04380 2.68853 R23 2.05246 -0.00001 0.00000 -0.01112 -0.01112 2.04133 R24 2.64349 0.00004 0.00000 0.01666 0.01666 2.66015 R25 2.05611 0.00006 0.00000 -0.00427 -0.00427 2.05184 R26 2.65964 -0.00395 0.00001 0.05062 0.05059 2.71023 R27 2.85917 -0.00058 0.00000 0.00765 0.00765 2.86682 R28 2.63131 -0.00044 0.00000 0.01369 0.01366 2.64497 R29 2.05529 0.00017 0.00000 -0.01050 -0.01051 2.04478 R30 2.05245 -0.00009 0.00000 -0.00250 -0.00250 2.04995 R31 2.06970 0.00001 0.00000 -0.00480 -0.00480 2.06490 R32 2.07030 0.00018 0.00000 -0.00818 -0.00818 2.06212 R33 2.07542 0.00016 0.00000 -0.00636 -0.00636 2.06907 R34 1.84045 -0.00009 0.00000 0.00635 0.00635 1.84680 A1 1.85298 -0.00001 0.00000 0.00529 0.00527 1.85825 A2 1.94184 -0.00017 0.00000 0.00377 0.00376 1.94560 A3 1.94186 -0.00007 0.00000 0.00521 0.00520 1.94706 A4 1.91153 0.00008 0.00000 -0.00036 -0.00038 1.91115 A5 1.90510 0.00030 -0.00001 -0.00280 -0.00283 1.90227 A6 1.90944 -0.00012 0.00000 -0.01075 -0.01075 1.89869 A7 2.06265 -0.00055 0.00000 0.01459 0.01459 2.07724 A8 1.97664 0.00031 0.00000 -0.01594 -0.01596 1.96068 A9 2.20621 -0.00063 0.00000 0.01148 0.01144 2.21765 A10 2.10032 0.00032 0.00000 0.00459 0.00436 2.10468 A11 2.10070 -0.00020 0.00000 0.01280 0.01315 2.11385 A12 2.08132 -0.00005 0.00000 0.00033 0.00016 2.08148 A13 2.10115 0.00025 0.00000 -0.01312 -0.01330 2.08786 A14 2.06877 0.00023 0.00000 -0.02636 -0.02714 2.04163 A15 2.09387 -0.00039 0.00000 -0.00218 -0.00396 2.08991 A16 2.11959 0.00020 0.00000 0.03268 0.03076 2.15035 A17 2.10889 0.00030 0.00000 0.00908 0.00949 2.11839 A18 2.05929 -0.00066 0.00000 -0.02483 -0.02511 2.03418 A19 2.11500 0.00037 0.00000 0.01576 0.01546 2.13046 A20 2.10364 -0.00023 0.00000 0.00627 0.00621 2.10985 A21 2.09937 0.00006 0.00000 -0.00912 -0.00918 2.09019 A22 2.08018 0.00017 0.00000 0.00281 0.00274 2.08292 A23 2.08399 -0.00042 0.00000 -0.00602 -0.00632 2.07768 A24 2.10771 -0.00018 0.00000 -0.01341 -0.01326 2.09445 A25 2.09148 0.00060 0.00000 0.01943 0.01957 2.11105 A26 2.12095 0.00175 -0.00001 -0.01373 -0.01669 2.10425 A27 2.03982 -0.00249 0.00001 -0.00666 -0.00956 2.03026 A28 2.12166 0.00079 0.00000 0.01523 0.01216 2.13382 A29 2.03151 0.01004 -0.00004 0.25748 0.25744 2.28894 A30 2.11514 0.00226 0.00000 -0.10901 -0.10894 2.00620 A31 2.08104 0.00025 -0.00001 0.09530 0.09519 2.17623 A32 2.08610 -0.00251 0.00001 0.01291 0.01279 2.09889 A33 2.09165 0.00134 -0.00001 -0.00615 -0.00623 2.08542 A34 2.09483 -0.00176 0.00001 0.01884 0.01886 2.11369 A35 2.09670 0.00042 -0.00001 -0.01269 -0.01268 2.08402 A36 2.11650 0.00073 0.00000 -0.00257 -0.00286 2.11364 A37 2.08064 -0.00035 0.00000 -0.00530 -0.00548 2.07515 A38 2.08603 -0.00038 0.00000 0.00809 0.00792 2.09395 A39 2.06159 -0.00124 0.00001 0.00355 0.00333 2.06493 A40 2.10984 0.00086 0.00000 0.00049 0.00050 2.11033 A41 2.11137 0.00038 -0.00001 -0.00348 -0.00347 2.10789 A42 2.11566 0.00070 -0.00001 0.00454 0.00434 2.11999 A43 2.08201 -0.00023 0.00000 0.00095 0.00103 2.08304 A44 2.08552 -0.00047 0.00001 -0.00548 -0.00540 2.08012 A45 2.09447 0.00099 -0.00001 -0.01118 -0.01159 2.08288 A46 2.07959 -0.00079 0.00000 0.00081 0.00063 2.08022 A47 2.10905 -0.00020 0.00000 0.01085 0.01065 2.11970 A48 1.94537 -0.00003 0.00000 -0.00910 -0.00911 1.93626 A49 1.94838 -0.00020 0.00000 -0.00592 -0.00594 1.94244 A50 1.94071 0.00057 -0.00001 0.01163 0.01164 1.95235 A51 1.88306 0.00004 0.00000 0.00352 0.00348 1.88654 A52 1.87147 -0.00016 0.00000 -0.00251 -0.00249 1.86898 A53 1.87115 -0.00024 0.00000 0.00274 0.00274 1.87389 A54 1.86494 -0.00051 0.00000 0.01480 0.01480 1.87974 D1 -3.03569 -0.00020 0.00014 -0.19392 -0.19378 3.05372 D2 -0.95722 -0.00019 0.00014 -0.18908 -0.18892 -1.14615 D3 1.17675 -0.00051 0.00015 -0.19655 -0.19642 0.98034 D4 3.01214 0.00024 -0.00018 0.16920 0.16896 -3.10209 D5 -0.13546 0.00031 -0.00019 0.19545 0.19532 0.05986 D6 -3.13687 -0.00010 0.00000 -0.00647 -0.00694 3.13938 D7 0.00869 -0.00015 0.00000 -0.00806 -0.00860 0.00009 D8 0.01033 -0.00017 0.00001 -0.03098 -0.03142 -0.02109 D9 -3.12731 -0.00022 0.00001 -0.03257 -0.03307 3.12281 D10 -3.13823 0.00000 0.00001 -0.02315 -0.02366 3.12129 D11 0.00419 -0.00007 0.00001 -0.02242 -0.02272 -0.01853 D12 -0.00303 0.00008 0.00000 0.00473 0.00461 0.00158 D13 3.13939 0.00001 0.00000 0.00546 0.00555 -3.13825 D14 -0.01095 0.00013 -0.00001 0.03475 0.03505 0.02411 D15 3.08438 0.00086 -0.00005 0.13576 0.13423 -3.06458 D16 3.12664 0.00018 -0.00001 0.03639 0.03674 -3.11980 D17 -0.06121 0.00091 -0.00005 0.13740 0.13592 0.07470 D18 -0.06265 0.00043 -0.00007 0.07908 0.07904 0.01639 D19 3.08290 0.00038 -0.00006 0.07743 0.07735 -3.12294 D20 0.00455 0.00000 0.00000 -0.01289 -0.01306 -0.00851 D21 -3.13779 -0.00003 0.00000 0.00632 0.00618 -3.13162 D22 -3.09007 -0.00072 0.00004 -0.11446 -0.11494 3.07817 D23 0.05078 -0.00075 0.00004 -0.09525 -0.09571 -0.04493 D24 -3.11960 -0.00094 0.00001 0.03174 0.03044 -3.08916 D25 -0.01926 0.00045 -0.00003 -0.10818 -0.10855 -0.12781 D26 -0.02564 -0.00019 -0.00003 0.13412 0.13444 0.10879 D27 3.07470 0.00120 -0.00007 -0.00579 -0.00455 3.07014 D28 0.00264 -0.00009 0.00000 -0.01327 -0.01308 -0.01045 D29 -3.13662 -0.00010 0.00000 0.00748 0.00766 -3.12895 D30 -3.13818 -0.00005 0.00000 -0.03307 -0.03337 3.11163 D31 0.00575 -0.00006 0.00000 -0.01233 -0.01263 -0.00688 D32 -0.00342 0.00005 0.00000 0.01731 0.01749 0.01408 D33 3.13736 0.00012 0.00000 0.01657 0.01653 -3.12930 D34 3.13586 0.00006 -0.00001 -0.00323 -0.00318 3.13268 D35 -0.00655 0.00013 -0.00001 -0.00397 -0.00415 -0.01070 D36 -3.09363 -0.00183 0.00004 -0.02778 -0.02819 -3.12181 D37 0.09115 -0.00320 0.00009 0.11926 0.11980 0.21095 D38 1.06811 -0.00270 -0.00039 -0.16003 -0.16044 0.90767 D39 -2.11959 -0.00292 -0.00038 -0.17975 -0.18012 -2.29971 D40 3.10330 -0.00004 0.00001 0.00803 0.00915 3.11245 D41 -0.03812 0.00026 0.00001 0.01988 0.02093 -0.01719 D42 0.00795 0.00012 0.00000 0.02567 0.02553 0.03347 D43 -3.13347 0.00041 0.00000 0.03752 0.03731 -3.09616 D44 -3.12279 0.00010 -0.00003 0.03690 0.03786 -3.08493 D45 0.03188 0.00009 -0.00002 -0.00554 -0.00458 0.02729 D46 -0.02652 0.00000 -0.00001 0.01419 0.01413 -0.01240 D47 3.12814 -0.00001 -0.00001 -0.02825 -0.02832 3.09983 D48 0.00527 -0.00008 0.00001 -0.03039 -0.03010 -0.02483 D49 3.14042 0.00010 0.00001 0.00854 0.00853 -3.13423 D50 -3.13650 -0.00038 0.00001 -0.04225 -0.04168 3.10501 D51 -0.00135 -0.00020 0.00001 -0.00332 -0.00304 -0.00439 D52 0.00005 -0.00009 0.00000 -0.00485 -0.00470 -0.00466 D53 -3.11194 -0.00009 0.00000 -0.02592 -0.02581 -3.13776 D54 -3.13508 -0.00027 0.00000 -0.04386 -0.04370 3.10440 D55 0.03611 -0.00027 0.00001 -0.06493 -0.06481 -0.02870 D56 -0.01896 0.00021 -0.00001 0.04526 0.04532 0.02636 D57 3.12314 0.00027 -0.00001 0.03575 0.03596 -3.12408 D58 3.09300 0.00022 -0.00002 0.06642 0.06647 -3.12372 D59 -0.04808 0.00028 -0.00002 0.05691 0.05711 0.00903 D60 -2.74681 0.00012 0.00001 -0.05193 -0.05197 -2.79878 D61 -0.63963 0.00001 0.00002 -0.05785 -0.05784 -0.69747 D62 1.44918 -0.00004 0.00002 -0.05048 -0.05048 1.39870 D63 0.42523 0.00014 0.00002 -0.07373 -0.07371 0.35152 D64 2.53241 0.00003 0.00002 -0.07965 -0.07959 2.45283 D65 -1.66196 -0.00002 0.00002 -0.07228 -0.07222 -1.73419 D66 0.03242 -0.00013 0.00002 -0.05062 -0.05034 -0.01792 D67 -3.12247 -0.00012 0.00001 -0.00753 -0.00699 -3.12946 D68 -3.10968 -0.00019 0.00002 -0.04109 -0.04100 3.13250 D69 0.01861 -0.00019 0.00001 0.00199 0.00235 0.02096 Item Value Threshold Converged? Maximum Force 0.015653 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 1.114545 0.001800 NO RMS Displacement 0.284163 0.001200 NO Predicted change in Energy=-1.203874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212426 0.715750 -0.328638 2 8 0 -0.020998 -0.028913 0.863377 3 6 0 1.110111 0.191749 1.613209 4 6 0 1.182705 -0.662660 2.744375 5 6 0 2.290911 -0.593688 3.657587 6 6 0 3.297167 0.395510 3.387710 7 6 0 3.204938 1.246632 2.277048 8 6 0 2.114854 1.148844 1.372292 9 1 0 2.048493 1.796664 0.509745 10 1 0 3.983943 1.974680 2.092083 11 1 0 4.130809 0.434917 4.072202 12 6 0 2.383434 -1.538491 4.742695 13 7 0 3.309852 -1.458131 5.578406 14 6 0 3.636689 -2.292283 6.741481 15 6 0 3.724323 -3.678914 6.475506 16 6 0 4.071138 -4.572983 7.526438 17 6 0 4.357696 -4.098124 8.820264 18 6 0 4.297434 -2.684529 9.054846 19 6 0 3.933371 -1.790577 8.041264 20 1 0 3.898643 -0.720509 8.215935 21 1 0 4.530505 -2.299834 10.038982 22 6 0 4.731873 -5.054915 9.936511 23 1 0 4.583268 -4.591062 10.914645 24 1 0 4.129662 -5.964095 9.897636 25 1 0 5.782915 -5.356431 9.879838 26 1 0 4.142439 -5.634598 7.310066 27 1 0 3.542993 -4.069687 5.484897 28 1 0 1.513617 -2.202823 4.889069 29 8 0 0.183249 -1.565033 2.963695 30 1 0 -0.463546 -1.474598 2.236673 31 1 0 -1.110357 0.319402 -0.799281 32 1 0 -0.350013 1.780100 -0.118076 33 1 0 0.631541 0.598556 -1.016089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418474 0.000000 3 C 2.407166 1.374899 0.000000 4 C 3.645519 2.321355 1.419444 0.000000 5 C 4.885828 3.670355 2.488108 1.437649 0.000000 6 C 5.121625 4.190777 2.823754 2.450419 1.436627 7 C 4.330105 3.745951 2.437573 2.820145 2.475502 8 C 2.914955 2.491580 1.408396 2.456229 2.879234 9 H 2.642540 2.782191 2.161931 3.433866 3.959983 10 H 5.005428 4.643669 3.415710 3.902305 3.451619 11 H 6.189503 5.267751 3.902614 3.414545 2.148292 12 C 6.126868 4.807206 3.795888 2.490404 1.441761 13 N 7.212861 5.947161 4.825324 3.631702 2.339882 14 C 8.593632 7.283791 6.233232 4.965336 3.769183 15 C 9.005966 7.671110 6.742260 5.429452 4.417460 16 C 10.393355 9.043811 8.150867 6.819223 5.828551 17 C 11.303176 9.952059 8.993968 7.668077 6.573120 18 C 10.952192 9.633344 8.591273 7.321990 6.126023 19 C 9.670809 8.382276 7.295225 6.074157 4.831856 20 H 9.590280 8.360742 7.225242 6.108817 4.835228 21 H 11.793078 10.491187 9.428719 8.191422 6.974878 22 C 12.771841 11.409304 10.484369 9.144141 8.079958 23 H 13.325627 11.959952 11.020654 9.682432 8.596441 24 H 12.963438 11.578955 10.753783 9.378641 8.435668 25 H 13.305204 11.973488 10.997934 9.700941 8.578707 26 H 10.846270 9.503563 8.694568 7.370599 6.494577 27 H 8.414319 7.098474 6.250498 4.968828 4.121813 28 H 6.222681 4.825673 4.077751 2.661074 2.170264 29 O 4.024672 2.610118 2.401910 1.364292 2.422238 30 H 3.382530 2.042497 2.375251 1.904507 3.222116 31 H 1.088520 2.018033 3.281292 4.333599 5.680320 32 H 1.093667 2.084234 2.766255 4.063241 5.183144 33 H 1.094807 2.086125 2.703281 4.004440 5.100805 6 7 8 9 10 6 C 0.000000 7 C 1.402314 0.000000 8 C 2.455053 1.420011 0.000000 9 H 3.435856 2.182490 1.080770 0.000000 10 H 2.155015 1.082181 2.166471 2.506282 0.000000 11 H 1.079371 2.176854 3.444311 4.345284 2.512630 12 C 2.532046 3.809356 4.318973 5.399381 4.682921 13 N 2.869721 4.269158 5.090750 6.154352 4.938931 14 C 4.311297 5.713272 6.556334 7.620787 6.320163 15 C 5.130095 6.492904 7.206971 8.269261 7.158556 16 C 6.512605 7.885069 8.627854 9.690071 8.509507 17 C 7.129524 8.526954 9.382606 10.447281 9.071222 18 C 6.527144 7.911139 8.858896 9.907451 8.383709 19 C 5.180665 6.556022 7.511483 8.552476 7.040772 20 H 4.991897 6.294541 7.315179 8.315323 6.691255 21 H 7.281856 8.636097 9.635366 10.665273 9.040100 22 C 8.640156 10.035357 10.894093 11.958620 10.559813 23 H 9.120017 10.516014 11.405968 12.469567 11.013890 24 H 9.138751 10.532001 11.284274 12.356907 11.134273 25 H 9.022832 10.394653 11.320407 12.365732 10.845765 26 H 7.243036 8.576800 9.240311 10.288472 9.227870 27 H 4.939292 6.218345 6.796040 7.835799 6.945502 28 H 3.490911 4.645638 4.895189 5.954870 5.601533 29 O 3.704053 4.184203 3.691719 4.560923 5.266361 30 H 4.354900 4.567768 3.778591 4.471441 5.630150 31 H 6.079717 5.380086 3.975637 3.724807 6.087021 32 H 5.244955 4.319594 2.948771 2.479368 4.868864 33 H 5.151722 4.229318 2.864856 2.402371 4.774207 11 12 13 14 15 11 H 0.000000 12 C 2.719784 0.000000 13 N 2.554654 1.250248 0.000000 14 C 3.847964 2.476690 1.468119 0.000000 15 C 4.781706 3.063009 2.430730 1.414627 0.000000 16 C 6.083944 4.450360 3.751891 2.450815 1.422708 17 C 6.568412 5.203460 4.310125 2.846446 2.464708 18 C 5.880940 4.855043 3.816413 2.437642 2.823164 19 C 4.554696 3.653273 2.562219 1.424488 2.461933 20 H 4.308067 3.876642 2.801308 2.170970 3.436807 21 H 6.575796 5.765433 4.700553 3.416502 3.905145 22 C 8.055412 6.697471 5.826841 4.363460 3.858379 23 H 8.502013 7.228446 6.317618 4.857541 4.612565 24 H 8.653499 7.014891 6.295359 4.866883 4.134891 25 H 8.366469 7.247301 6.309921 4.883091 4.317562 26 H 6.879166 5.144277 4.597252 3.427849 2.167029 27 H 4.757383 2.881387 2.623609 2.178749 1.080227 28 H 3.804555 1.104238 2.063058 2.819019 3.095617 29 O 4.561998 2.829552 4.077228 5.169798 5.416688 30 H 5.303161 3.793353 5.040435 6.146042 6.353342 31 H 7.156431 6.809687 7.960701 9.285388 9.606413 32 H 6.280582 6.489367 7.505376 8.918050 9.480315 33 H 6.177569 6.387464 7.408825 8.807256 9.164390 16 17 18 19 20 16 C 0.000000 17 C 1.407690 0.000000 18 C 2.439979 1.434194 0.000000 19 C 2.832986 2.472179 1.399658 0.000000 20 H 3.917488 3.461825 2.172598 1.084786 0.000000 21 H 3.419225 2.179217 1.082052 2.146344 2.493395 22 C 2.545050 1.517058 2.566086 3.858169 4.737270 23 H 3.426741 2.163401 2.678698 4.064653 4.767906 24 H 2.749763 2.166697 3.390280 4.571970 5.511505 25 H 3.013712 2.176530 3.166437 4.417747 5.273597 26 H 1.085785 2.165129 3.430917 3.918528 5.002830 27 H 2.167979 3.433543 3.902868 3.446992 4.336134 28 H 4.371989 5.209150 5.033426 3.995183 4.353579 29 O 6.706867 7.625087 7.435181 6.316328 6.488714 30 H 7.625284 8.571518 8.403472 7.288758 7.439686 31 H 10.959056 11.914268 11.634931 10.394539 10.365598 32 H 10.878733 11.688026 11.210450 9.882911 9.682968 33 H 10.561743 11.519413 11.208977 9.932053 9.881507 21 22 23 24 25 21 H 0.000000 22 C 2.764330 0.000000 23 H 2.453425 1.092699 0.000000 24 H 3.688830 1.091227 1.767848 0.000000 25 H 3.307060 1.094903 1.759480 1.761481 0.000000 26 H 4.326458 2.753484 3.778398 2.608495 3.061415 27 H 4.984702 4.711791 5.553033 4.837895 5.097888 28 H 5.969308 6.630857 7.171751 6.787975 7.285597 29 O 8.336562 9.027149 9.577820 9.110734 9.672848 30 H 9.300408 9.954825 10.511417 9.997175 10.606831 31 H 12.495906 13.351859 13.919270 13.467151 13.920340 32 H 11.984622 13.177166 13.661988 13.429614 13.729573 33 H 12.075479 12.989761 13.597452 13.206613 13.443205 26 27 28 29 30 26 H 0.000000 27 H 2.477807 0.000000 28 H 4.954696 2.821092 0.000000 29 O 7.150349 4.890566 2.425638 0.000000 30 H 8.016235 5.773890 3.387431 0.977283 0.000000 31 H 11.349163 8.967088 6.753087 4.402783 3.585222 32 H 11.416531 8.987147 6.663955 4.579475 4.018805 33 H 10.977408 8.516564 6.595201 4.552007 4.009694 31 32 33 31 H 0.000000 32 H 1.782078 0.000000 33 H 1.777397 1.779304 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.084566 -0.824443 -0.008212 2 8 0 4.708651 -1.107154 -0.205698 3 6 0 3.786750 -0.107174 -0.004491 4 6 0 2.453474 -0.557016 -0.191145 5 6 0 1.338330 0.334987 -0.024952 6 6 0 1.639462 1.700056 0.306415 7 6 0 2.961892 2.136981 0.469997 8 6 0 4.050296 1.236565 0.324886 9 1 0 5.069321 1.569586 0.461808 10 1 0 3.158321 3.168640 0.731170 11 1 0 0.796870 2.361504 0.438952 12 6 0 -0.006539 -0.174340 -0.127838 13 7 0 -0.986787 0.596897 -0.041657 14 6 0 -2.430291 0.333588 -0.090023 15 6 0 -2.883884 -0.669613 0.798238 16 6 0 -4.271591 -0.977722 0.856853 17 6 0 -5.205263 -0.280495 0.067093 18 6 0 -4.724010 0.756983 -0.798325 19 6 0 -3.360191 1.058132 -0.889702 20 1 0 -2.997558 1.850316 -1.536002 21 1 0 -5.428984 1.314720 -1.400636 22 6 0 -6.684640 -0.609232 0.136652 23 1 0 -7.207730 -0.245170 -0.750943 24 1 0 -6.848411 -1.685686 0.208792 25 1 0 -7.164662 -0.146708 1.005251 26 1 0 -4.610118 -1.744541 1.547010 27 1 0 -2.195542 -1.198520 1.441148 28 1 0 -0.109054 -1.223252 -0.457408 29 8 0 2.230549 -1.859265 -0.531356 30 1 0 3.098222 -2.306276 -0.580422 31 1 0 6.614189 -1.767385 -0.131654 32 1 0 6.453482 -0.100006 -0.739785 33 1 0 6.275392 -0.437700 0.998078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4655228 0.1406446 0.1322501 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1159.0978575959 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 4.09D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 -0.028556 0.000583 -0.006133 Ang= -3.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.790639041 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0102 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 0.002361574 0.000283909 -0.000190207 2 8 0.000001974 -0.000158512 -0.001860037 3 6 0.010416818 0.005907579 0.007510964 4 6 0.015980554 0.002317706 0.011619895 5 6 -0.008149194 0.022436627 -0.046317706 6 6 -0.018007181 -0.008210115 -0.008288535 7 6 -0.010019150 -0.012755757 0.004277112 8 6 -0.003623572 -0.013151791 0.013247456 9 1 0.000887535 0.002309699 -0.001597988 10 1 0.001283110 0.002045851 -0.000488314 11 1 0.003155487 0.001627532 0.001525893 12 6 -0.035407545 -0.011075784 0.012780818 13 7 0.058360519 0.005719411 0.061491424 14 6 -0.021411002 -0.002885501 -0.040039370 15 6 0.006682431 -0.005561050 0.034053655 16 6 -0.000444377 0.020401817 -0.007563816 17 6 -0.002442775 0.015248988 -0.001998546 18 6 -0.004463291 -0.017907701 -0.015571336 19 6 0.000646080 -0.008887976 -0.017220641 20 1 -0.000976371 0.000360098 0.000687298 21 1 0.000227951 0.000781667 0.003444861 22 6 -0.000115762 0.005863146 -0.002887519 23 1 -0.000504896 0.000144514 0.001686702 24 1 -0.001480079 -0.002486640 -0.000020256 25 1 0.002127823 -0.000751063 -0.000658570 26 1 -0.000768247 -0.001718667 0.000793743 27 1 -0.001695098 0.001370857 -0.003481597 28 1 0.004075552 -0.003911203 -0.005276437 29 8 0.000443456 0.000638037 -0.002252926 30 1 0.003533266 0.001385663 0.001758470 31 1 -0.002048450 -0.000762117 0.000075068 32 1 -0.000516043 0.002461496 0.001393682 33 1 0.001888899 -0.001080720 -0.000633240 ------------------------------------------------------------------- Cartesian Forces: Max 0.061491424 RMS 0.013628855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046381168 RMS 0.008373766 Search for a local minimum. Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 8 12 11 14 13 DE= 1.70D-02 DEPred=-1.20D-03 R=-1.41D+01 Trust test=-1.41D+01 RLast= 7.33D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96246. Iteration 1 RMS(Cart)= 0.21926506 RMS(Int)= 0.01143960 Iteration 2 RMS(Cart)= 0.07182338 RMS(Int)= 0.00049006 Iteration 3 RMS(Cart)= 0.00155385 RMS(Int)= 0.00002071 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68053 -0.00030 0.00107 0.00000 0.00107 2.68160 R2 2.05701 0.00194 0.00522 0.00000 0.00522 2.06222 R3 2.06673 0.00273 0.00634 0.00000 0.00634 2.07307 R4 2.06889 0.00197 0.00506 0.00000 0.00506 2.07394 R5 2.59818 -0.00084 0.00134 0.00000 0.00134 2.59952 R6 2.68236 -0.00901 -0.01284 0.00000 -0.01284 2.66952 R7 2.66148 -0.01787 -0.03338 0.00000 -0.03337 2.62812 R8 2.71676 -0.02609 -0.06018 0.00000 -0.06018 2.65658 R9 2.57814 -0.00433 -0.00369 0.00000 -0.00369 2.57445 R10 2.71483 -0.02162 -0.04331 0.00000 -0.04332 2.67152 R11 2.72453 0.01884 0.04475 0.00000 0.04475 2.76928 R12 2.64999 -0.01732 -0.03014 0.00000 -0.03014 2.61985 R13 2.03971 0.00346 0.00860 0.00000 0.00860 2.04831 R14 2.68343 -0.01499 -0.02376 0.00000 -0.02375 2.65968 R15 2.04502 0.00238 0.00651 0.00000 0.00651 2.05154 R16 2.04236 0.00261 0.00701 0.00000 0.00701 2.04937 R17 2.36263 0.03414 0.03962 0.00000 0.03962 2.40224 R18 2.08671 -0.00156 -0.01703 0.00000 -0.01703 2.06968 R19 2.77434 -0.04638 -0.06972 0.00000 -0.06972 2.70462 R20 2.67326 -0.01145 -0.02362 0.00000 -0.02362 2.64964 R21 2.69189 -0.02283 -0.04140 0.00000 -0.04140 2.65049 R22 2.68853 -0.02110 -0.04215 0.00000 -0.04215 2.64638 R23 2.04133 0.00298 0.01070 0.00000 0.01070 2.05204 R24 2.66015 -0.01096 -0.01604 0.00000 -0.01604 2.64411 R25 2.05184 0.00147 0.00411 0.00000 0.00411 2.05595 R26 2.71023 -0.02409 -0.04870 0.00000 -0.04869 2.66154 R27 2.86682 -0.00312 -0.00737 0.00000 -0.00737 2.85946 R28 2.64497 -0.00999 -0.01315 0.00000 -0.01314 2.63183 R29 2.04478 0.00346 0.01011 0.00000 0.01011 2.05489 R30 2.04995 0.00050 0.00240 0.00000 0.00240 2.05235 R31 2.06490 0.00164 0.00462 0.00000 0.00462 2.06952 R32 2.06212 0.00289 0.00787 0.00000 0.00787 2.06999 R33 2.06907 0.00228 0.00612 0.00000 0.00612 2.07518 R34 1.84680 -0.00352 -0.00611 0.00000 -0.00611 1.84068 A1 1.85825 -0.00082 -0.00507 0.00000 -0.00507 1.85318 A2 1.94560 -0.00091 -0.00362 0.00000 -0.00362 1.94198 A3 1.94706 -0.00104 -0.00500 0.00000 -0.00500 1.94205 A4 1.91115 0.00039 0.00036 0.00000 0.00036 1.91151 A5 1.90227 0.00112 0.00272 0.00000 0.00272 1.90499 A6 1.89869 0.00128 0.01035 0.00000 0.01035 1.90904 A7 2.07724 -0.00535 -0.01404 0.00000 -0.01404 2.06320 A8 1.96068 0.00544 0.01536 0.00000 0.01536 1.97604 A9 2.21765 -0.00455 -0.01101 0.00000 -0.01101 2.20664 A10 2.10468 -0.00088 -0.00420 0.00000 -0.00419 2.10049 A11 2.11385 -0.00234 -0.01266 0.00000 -0.01267 2.10118 A12 2.08148 0.00014 -0.00015 0.00000 -0.00014 2.08134 A13 2.08786 0.00221 0.01280 0.00000 0.01281 2.10066 A14 2.04163 0.00462 0.02612 0.00000 0.02615 2.06778 A15 2.08991 0.00045 0.00381 0.00000 0.00388 2.09379 A16 2.15035 -0.00504 -0.02961 0.00000 -0.02954 2.12081 A17 2.11839 -0.00023 -0.00914 0.00000 -0.00915 2.10923 A18 2.03418 0.00181 0.02417 0.00000 0.02418 2.05836 A19 2.13046 -0.00158 -0.01488 0.00000 -0.01487 2.11559 A20 2.10985 -0.00099 -0.00598 0.00000 -0.00598 2.10387 A21 2.09019 0.00092 0.00884 0.00000 0.00884 2.09903 A22 2.08292 0.00008 -0.00264 0.00000 -0.00264 2.08028 A23 2.07768 -0.00017 0.00608 0.00000 0.00609 2.08377 A24 2.09445 0.00146 0.01276 0.00000 0.01275 2.10721 A25 2.11105 -0.00130 -0.01884 0.00000 -0.01884 2.09221 A26 2.10425 0.00670 0.01607 0.00000 0.01617 2.12043 A27 2.03026 -0.00370 0.00921 0.00000 0.00931 2.03957 A28 2.13382 -0.00150 -0.01170 0.00000 -0.01160 2.12222 A29 2.28894 -0.04172 -0.24777 0.00000 -0.24777 2.04117 A30 2.00620 0.02469 0.10485 0.00000 0.10485 2.11105 A31 2.17623 -0.02162 -0.09162 0.00000 -0.09162 2.08461 A32 2.09889 -0.00309 -0.01231 0.00000 -0.01231 2.08658 A33 2.08542 0.00204 0.00600 0.00000 0.00600 2.09142 A34 2.11369 -0.00380 -0.01815 0.00000 -0.01815 2.09554 A35 2.08402 0.00176 0.01221 0.00000 0.01221 2.09623 A36 2.11364 0.00023 0.00276 0.00000 0.00277 2.11640 A37 2.07515 0.00077 0.00528 0.00000 0.00528 2.08044 A38 2.09395 -0.00098 -0.00762 0.00000 -0.00761 2.08633 A39 2.06493 -0.00198 -0.00321 0.00000 -0.00320 2.06173 A40 2.11033 0.00174 -0.00048 0.00000 -0.00048 2.10986 A41 2.10789 0.00024 0.00334 0.00000 0.00334 2.11124 A42 2.11999 0.00147 -0.00417 0.00000 -0.00417 2.11583 A43 2.08304 -0.00117 -0.00099 0.00000 -0.00099 2.08204 A44 2.08012 -0.00030 0.00520 0.00000 0.00519 2.08532 A45 2.08288 0.00137 0.01116 0.00000 0.01117 2.09405 A46 2.08022 -0.00032 -0.00061 0.00000 -0.00060 2.07962 A47 2.11970 -0.00102 -0.01025 0.00000 -0.01024 2.10945 A48 1.93626 0.00086 0.00877 0.00000 0.00877 1.94502 A49 1.94244 0.00004 0.00572 0.00000 0.00572 1.94815 A50 1.95235 -0.00066 -0.01120 0.00000 -0.01120 1.94115 A51 1.88654 -0.00045 -0.00335 0.00000 -0.00335 1.88319 A52 1.86898 0.00024 0.00239 0.00000 0.00239 1.87137 A53 1.87389 -0.00006 -0.00264 0.00000 -0.00264 1.87125 A54 1.87974 -0.00417 -0.01424 0.00000 -0.01424 1.86549 D1 3.05372 0.00072 0.18650 0.00000 0.18650 -3.04297 D2 -1.14615 0.00018 0.18183 0.00000 0.18183 -0.96432 D3 0.98034 0.00044 0.18905 0.00000 0.18905 1.16938 D4 -3.10209 0.00036 -0.16261 0.00000 -0.16261 3.01849 D5 0.05986 -0.00007 -0.18799 0.00000 -0.18799 -0.12813 D6 3.13938 0.00009 0.00668 0.00000 0.00670 -3.13711 D7 0.00009 -0.00002 0.00827 0.00000 0.00829 0.00838 D8 -0.02109 0.00043 0.03024 0.00000 0.03025 0.00916 D9 3.12281 0.00032 0.03183 0.00000 0.03185 -3.12853 D10 3.12129 0.00060 0.02278 0.00000 0.02279 -3.13910 D11 -0.01853 0.00050 0.02187 0.00000 0.02188 0.00335 D12 0.00158 0.00008 -0.00443 0.00000 -0.00443 -0.00285 D13 -3.13825 -0.00002 -0.00534 0.00000 -0.00534 3.13960 D14 0.02411 -0.00060 -0.03374 0.00000 -0.03375 -0.00964 D15 -3.06458 -0.00129 -0.12919 0.00000 -0.12913 3.08947 D16 -3.11980 -0.00049 -0.03536 0.00000 -0.03538 3.12801 D17 0.07470 -0.00118 -0.13081 0.00000 -0.13076 -0.05606 D18 0.01639 -0.00005 -0.07607 0.00000 -0.07607 -0.05968 D19 -3.12294 -0.00015 -0.07444 0.00000 -0.07444 3.08581 D20 -0.00851 0.00032 0.01257 0.00000 0.01258 0.00406 D21 -3.13162 -0.00029 -0.00595 0.00000 -0.00594 -3.13756 D22 3.07817 0.00123 0.11063 0.00000 0.11065 -3.09436 D23 -0.04493 0.00062 0.09211 0.00000 0.09213 0.04720 D24 -3.08916 -0.00391 -0.02930 0.00000 -0.02925 -3.11841 D25 -0.12781 0.00490 0.10448 0.00000 0.10450 -0.02331 D26 0.10879 -0.00496 -0.12939 0.00000 -0.12941 -0.02062 D27 3.07014 0.00385 0.00438 0.00000 0.00434 3.07448 D28 -0.01045 0.00009 0.01259 0.00000 0.01258 0.00214 D29 -3.12895 -0.00048 -0.00737 0.00000 -0.00738 -3.13633 D30 3.11163 0.00077 0.03212 0.00000 0.03213 -3.13943 D31 -0.00688 0.00021 0.01216 0.00000 0.01217 0.00529 D32 0.01408 -0.00035 -0.01684 0.00000 -0.01684 -0.00276 D33 -3.12930 -0.00025 -0.01591 0.00000 -0.01590 3.13798 D34 3.13268 0.00022 0.00306 0.00000 0.00306 3.13574 D35 -0.01070 0.00033 0.00399 0.00000 0.00400 -0.00670 D36 -3.12181 0.00380 0.02713 0.00000 0.02715 -3.09466 D37 0.21095 -0.00539 -0.11530 0.00000 -0.11532 0.09563 D38 0.90767 -0.00057 0.15442 0.00000 0.15442 1.06209 D39 -2.29971 -0.00089 0.17336 0.00000 0.17336 -2.12635 D40 3.11245 -0.00181 -0.00880 0.00000 -0.00884 3.10361 D41 -0.01719 -0.00132 -0.02014 0.00000 -0.02018 -0.03737 D42 0.03347 -0.00068 -0.02457 0.00000 -0.02456 0.00891 D43 -3.09616 -0.00019 -0.03591 0.00000 -0.03590 -3.13206 D44 -3.08493 -0.00076 -0.03644 0.00000 -0.03647 -3.12140 D45 0.02729 0.00032 0.00441 0.00000 0.00438 0.03167 D46 -0.01240 -0.00017 -0.01360 0.00000 -0.01359 -0.02599 D47 3.09983 0.00090 0.02725 0.00000 0.02726 3.12708 D48 -0.02483 0.00080 0.02897 0.00000 0.02896 0.00413 D49 -3.13423 0.00003 -0.00821 0.00000 -0.00821 3.14074 D50 3.10501 0.00027 0.04011 0.00000 0.04009 -3.13808 D51 -0.00439 -0.00050 0.00293 0.00000 0.00292 -0.00147 D52 -0.00466 -0.00012 0.00453 0.00000 0.00452 -0.00013 D53 -3.13776 0.00003 0.02485 0.00000 0.02484 -3.11292 D54 3.10440 0.00070 0.04206 0.00000 0.04206 -3.13673 D55 -0.02870 0.00084 0.06238 0.00000 0.06238 0.03367 D56 0.02636 -0.00078 -0.04362 0.00000 -0.04362 -0.01726 D57 -3.12408 -0.00044 -0.03461 0.00000 -0.03462 3.12448 D58 -3.12372 -0.00092 -0.06397 0.00000 -0.06397 3.09550 D59 0.00903 -0.00058 -0.05497 0.00000 -0.05497 -0.04594 D60 -2.79878 0.00009 0.05001 0.00000 0.05002 -2.74876 D61 -0.69747 0.00013 0.05567 0.00000 0.05567 -0.64180 D62 1.39870 -0.00037 0.04858 0.00000 0.04858 1.44729 D63 0.35152 0.00025 0.07095 0.00000 0.07095 0.42246 D64 2.45283 0.00029 0.07660 0.00000 0.07660 2.52942 D65 -1.73419 -0.00021 0.06951 0.00000 0.06951 -1.66468 D66 -0.01792 0.00091 0.04845 0.00000 0.04844 0.03052 D67 -3.12946 -0.00020 0.00673 0.00000 0.00671 -3.12275 D68 3.13250 0.00059 0.03946 0.00000 0.03946 -3.11123 D69 0.02096 -0.00053 -0.00226 0.00000 -0.00228 0.01869 Item Value Threshold Converged? Maximum Force 0.046381 0.000450 NO RMS Force 0.008374 0.000300 NO Maximum Displacement 1.065328 0.001800 NO RMS Displacement 0.272517 0.001200 NO Predicted change in Energy=-8.600733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407306 0.706898 -0.028767 2 8 0 -0.001360 -0.183889 0.998551 3 6 0 1.165726 0.090063 1.673201 4 6 0 1.388289 -0.768766 2.772500 5 6 0 2.535194 -0.618611 3.571460 6 6 0 3.458597 0.399425 3.240560 7 6 0 3.237584 1.234718 2.156382 8 6 0 2.084624 1.086789 1.362850 9 1 0 1.920924 1.748360 0.519273 10 1 0 3.955447 2.010293 1.907908 11 1 0 4.341695 0.504951 3.860142 12 6 0 2.724469 -1.471581 4.747953 13 7 0 3.737990 -1.343951 5.504569 14 6 0 3.855726 -2.266622 6.592328 15 6 0 3.957683 -3.645677 6.360436 16 6 0 4.117794 -4.523565 7.439696 17 6 0 4.174058 -4.053062 8.756219 18 6 0 4.065113 -2.665319 8.970617 19 6 0 3.926148 -1.778871 7.905480 20 1 0 3.860098 -0.708402 8.076518 21 1 0 4.090292 -2.280463 9.987326 22 6 0 4.384200 -5.005447 9.913135 23 1 0 4.019521 -4.579337 10.853763 24 1 0 3.866497 -5.957170 9.751601 25 1 0 5.449338 -5.234218 10.051187 26 1 0 4.195023 -5.591732 7.248087 27 1 0 3.913147 -4.031578 5.346406 28 1 0 1.930283 -2.192532 4.969367 29 8 0 0.481138 -1.747360 3.047096 30 1 0 -0.250043 -1.641531 2.412318 31 1 0 -1.391335 0.366334 -0.355264 32 1 0 -0.480452 1.736359 0.343141 33 1 0 0.285131 0.675416 -0.879653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419041 0.000000 3 C 2.398252 1.375606 0.000000 4 C 3.639897 2.328111 1.412650 0.000000 5 C 4.834969 3.639086 2.445618 1.405801 0.000000 6 C 5.072302 4.163911 2.794562 2.422793 1.413706 7 C 4.282370 3.720722 2.415842 2.795254 2.435287 8 C 2.879346 2.469548 1.390739 2.432094 2.826546 9 H 2.608764 2.767394 2.156808 3.420037 3.910974 10 H 4.948047 4.614942 3.394837 3.880850 3.419892 11 H 6.141451 5.246459 3.878353 3.395280 2.146898 12 C 6.113170 4.811061 3.784509 2.486311 1.465441 13 N 7.211606 5.969311 4.832423 3.649127 2.389507 14 C 8.417492 7.106703 6.081765 4.787787 3.685836 15 C 8.878061 7.510513 6.612182 5.267987 4.354881 16 C 10.179009 8.791391 7.953158 6.582661 5.719837 17 C 10.991911 9.622163 8.739833 7.372381 6.431411 18 C 10.600156 9.286955 8.321710 7.012771 5.973321 19 C 9.376042 8.104008 7.067825 5.814510 4.697306 20 H 9.268735 8.079825 6.992828 5.852015 4.696698 21 H 11.378701 10.096302 9.126727 7.851099 6.807600 22 C 12.427021 11.043114 10.208786 8.826869 7.929691 23 H 12.882956 11.515756 10.687851 9.314002 8.421551 24 H 12.582957 11.176179 10.446231 9.042616 8.274462 25 H 13.084442 11.711795 10.811473 9.455774 8.472481 26 H 10.668027 9.268824 8.516971 7.153295 6.403480 27 H 8.367315 7.002279 6.166740 4.862699 4.086261 28 H 6.233167 4.851111 4.081605 2.673405 2.190271 29 O 4.034062 2.621790 2.394237 1.362340 2.401703 30 H 3.390981 2.045801 2.355656 1.890921 3.185518 31 H 1.091282 2.016827 3.275600 4.335628 5.639761 32 H 1.097021 2.084813 2.681278 3.958489 5.006201 33 H 1.097483 2.085218 2.763178 4.079319 5.152640 6 7 8 9 10 6 C 0.000000 7 C 1.386363 0.000000 8 C 2.426121 1.407441 0.000000 9 H 3.404330 2.162763 1.084479 0.000000 10 H 2.148888 1.085626 2.156369 2.477135 0.000000 11 H 1.083919 2.157411 3.416046 4.309014 2.495288 12 C 2.512337 3.782007 4.291105 5.375447 4.658821 13 N 2.871089 4.255619 5.078971 6.141439 4.922825 14 C 4.301147 5.684988 6.459845 7.532962 6.343953 15 C 5.132793 6.481579 7.133053 8.207509 7.198265 16 C 6.504084 7.864223 8.516919 9.594557 8.562613 17 C 7.124536 8.508551 9.243684 10.323777 9.149395 18 C 6.526414 7.894865 8.710842 9.772580 8.470847 19 C 5.169628 6.527478 7.376261 8.427237 7.094329 20 H 4.977446 6.261888 7.172750 8.179732 6.741820 21 H 7.286953 8.625966 9.473261 10.515778 9.149086 22 C 8.636703 10.021059 10.747594 11.829044 10.653080 23 H 9.113922 10.490906 11.221686 12.298192 11.111060 24 H 9.108586 10.478842 11.097908 12.181802 11.180872 25 H 9.060112 10.443512 11.258935 12.331402 11.001257 26 H 7.245451 8.569864 9.148357 10.213981 9.293315 27 H 4.926965 6.194071 6.738686 7.789598 6.951926 28 H 3.470267 4.622549 4.876959 5.944245 5.580104 29 O 3.675782 4.157421 3.666095 4.547849 5.242951 30 H 4.313409 4.527898 3.741095 4.448380 5.592531 31 H 6.037622 5.337541 3.943763 3.694032 6.034288 32 H 5.069372 4.166926 2.835730 2.407857 4.711766 33 H 5.207995 4.271686 2.904518 2.405000 4.798293 11 12 13 14 15 11 H 0.000000 12 C 2.703758 0.000000 13 N 2.546966 1.271212 0.000000 14 C 3.922068 2.305114 1.431224 0.000000 15 C 4.860725 2.974493 2.465505 1.402127 0.000000 16 C 6.176513 4.301330 3.741512 2.424975 1.400402 17 C 6.691424 4.983126 4.254723 2.824027 2.439786 18 C 6.020305 4.588380 3.723777 2.420550 2.790284 19 C 4.664041 3.392409 2.447230 1.402580 2.423452 20 H 4.413840 3.598810 2.652123 2.151950 3.403240 21 H 6.735289 5.474558 4.593069 3.403120 3.877592 22 C 8.185660 6.474722 5.767114 4.336844 3.827867 23 H 8.652428 6.972533 6.257864 4.851321 4.589720 24 H 8.757517 6.816247 6.271809 4.858114 4.105035 25 H 8.514339 7.050294 6.223715 4.828036 4.286040 26 H 6.976333 5.038734 4.614367 3.406098 2.152065 27 H 4.792987 2.885254 2.697969 2.161178 1.085892 28 H 3.784402 1.095228 2.067446 2.519289 2.856055 29 O 4.542890 2.828692 4.099877 4.922006 5.164125 30 H 5.271398 3.785736 5.055193 5.892415 6.108125 31 H 7.117338 6.808862 7.973248 9.095775 9.476753 32 H 6.094158 6.321770 7.343289 8.595268 9.212557 33 H 6.241028 6.498455 7.533814 8.788358 9.196650 16 17 18 19 20 16 C 0.000000 17 C 1.399204 0.000000 18 C 2.408230 1.408426 0.000000 19 C 2.790525 2.440729 1.392702 0.000000 20 H 3.876521 3.427436 2.161243 1.086058 0.000000 21 H 3.394508 2.159803 1.087403 2.147701 2.485066 22 C 2.533986 1.513160 2.542903 3.827700 4.702388 23 H 3.415937 2.168073 2.685476 4.067395 4.766828 24 H 2.731900 2.170485 3.389051 4.568359 5.509584 25 H 3.016277 2.167582 3.111744 4.343223 5.187294 26 H 1.087961 2.154625 3.398217 3.878449 4.964412 27 H 2.160045 3.419848 3.876166 3.409357 4.301142 28 H 4.039980 4.778738 4.559718 3.574262 3.947304 29 O 6.342516 7.179693 6.983955 5.955919 6.147510 30 H 7.256628 8.101433 7.917070 6.901758 7.060251 31 H 10.724878 11.555248 11.222112 10.055716 9.991373 32 H 10.521008 11.223268 10.699079 9.432070 9.199040 33 H 10.532344 11.416316 11.066915 9.821359 9.742091 21 22 23 24 25 21 H 0.000000 22 C 2.741793 0.000000 23 H 2.457752 1.095145 0.000000 24 H 3.691047 1.095393 1.771045 0.000000 25 H 3.252039 1.098141 1.765609 1.765729 0.000000 26 H 4.298710 2.735324 3.749219 2.551285 3.091681 27 H 4.963459 4.693115 5.535552 4.807892 5.093250 28 H 5.463815 6.194759 6.684898 6.386797 6.889158 29 O 7.840725 8.543507 9.026865 8.610083 9.268143 30 H 8.753712 9.436864 9.905446 9.457046 10.185414 31 H 12.000955 12.948083 13.393256 13.029973 13.654860 32 H 11.403371 12.676813 13.061813 12.907575 13.341571 33 H 11.887291 12.866968 13.387724 13.032304 13.456451 26 27 28 29 30 26 H 0.000000 27 H 2.475868 0.000000 28 H 4.677197 2.730567 0.000000 29 O 6.798563 4.720504 2.448127 0.000000 30 H 7.664683 5.626131 3.405279 0.974048 0.000000 31 H 11.158713 8.943612 6.777362 4.421528 3.604661 32 H 11.101319 8.809397 6.530682 4.513572 3.967963 33 H 10.982921 8.607096 6.718831 4.618184 4.061002 31 32 33 31 H 0.000000 32 H 1.787302 0.000000 33 H 1.783552 1.790794 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.914755 -1.021820 -0.325508 2 8 0 4.524085 -1.272176 -0.194984 3 6 0 3.684315 -0.198112 -0.012050 4 6 0 2.316174 -0.547493 -0.053336 5 6 0 1.325667 0.436429 0.111194 6 6 0 1.732583 1.772623 0.329299 7 6 0 3.077020 2.107841 0.375335 8 6 0 4.066341 1.121764 0.202743 9 1 0 5.114838 1.396621 0.237449 10 1 0 3.378915 3.136207 0.548270 11 1 0 0.961676 2.523494 0.458819 12 6 0 -0.090295 0.075112 0.001556 13 7 0 -1.008910 0.945750 0.120365 14 6 0 -2.359522 0.476710 0.055167 15 6 0 -2.846986 -0.449876 0.987786 16 6 0 -4.185236 -0.858344 0.929758 17 6 0 -5.053890 -0.362753 -0.048813 18 6 0 -4.545720 0.563455 -0.980245 19 6 0 -3.222559 0.994107 -0.921920 20 1 0 -2.841626 1.721681 -1.632586 21 1 0 -5.200019 0.948614 -1.758699 22 6 0 -6.507545 -0.781672 -0.081226 23 1 0 -6.940751 -0.647348 -1.078037 24 1 0 -6.631003 -1.832957 0.200630 25 1 0 -7.108796 -0.185052 0.617669 26 1 0 -4.552466 -1.578386 1.658002 27 1 0 -2.188371 -0.849076 1.753310 28 1 0 -0.317499 -0.970545 -0.231906 29 8 0 1.967271 -1.849653 -0.249850 30 1 0 2.793653 -2.345969 -0.389608 31 1 0 6.375797 -1.982332 -0.561633 32 1 0 6.116567 -0.309459 -1.134995 33 1 0 6.339997 -0.638931 0.610992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3895422 0.1478189 0.1384906 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1172.3729459940 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.64D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001470 -0.000006 -0.000245 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.027063 -0.000592 0.005885 Ang= 3.17 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.807665209 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0096 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 0.000046689 -0.000071899 -0.000961727 2 8 -0.000427280 0.000201867 0.000728034 3 6 0.002469653 0.000152861 0.000422785 4 6 0.002718687 -0.000075318 0.001087070 5 6 -0.003625979 0.004836113 -0.004187312 6 6 -0.002292874 -0.001571623 -0.001663672 7 6 -0.001309122 -0.001729360 0.000048812 8 6 -0.000049453 -0.000812030 0.001694745 9 1 -0.000208360 -0.000154134 -0.000273790 10 1 0.000030323 0.000237419 0.000113366 11 1 -0.000028822 -0.000050195 0.000663362 12 6 -0.009288452 0.000893989 -0.007580667 13 7 0.010490124 -0.008343086 0.019134221 14 6 0.000621836 0.008237463 -0.009973921 15 6 -0.001349895 -0.002660951 0.006962292 16 6 -0.000705544 0.003781540 -0.002927770 17 6 -0.000192430 0.002624212 0.002114243 18 6 0.000136709 -0.004204168 -0.002549050 19 6 0.001660286 -0.002160048 0.000031666 20 1 -0.000278633 -0.000042539 -0.000253541 21 1 0.000476717 0.000230782 0.000210034 22 6 -0.000170828 0.001240887 -0.000550452 23 1 -0.000075482 -0.000031114 0.000064094 24 1 -0.000033884 -0.000285316 -0.000137860 25 1 0.000145177 -0.000317434 0.000254020 26 1 0.000208275 -0.000097858 0.000008189 27 1 0.000530825 0.001069464 -0.000531339 28 1 0.000227436 -0.001888893 -0.002699659 29 8 -0.000478303 0.000785629 0.000662756 30 1 0.000539992 -0.000023189 -0.000274521 31 1 -0.000124544 -0.000130690 0.000057659 32 1 -0.000009210 0.000128170 0.000153413 33 1 0.000346366 0.000229447 0.000154522 ------------------------------------------------------------------- Cartesian Forces: Max 0.019134221 RMS 0.003316693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016103158 RMS 0.001931334 Search for a local minimum. Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 8 12 11 13 15 ITU= 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00609 0.01417 0.01870 0.01925 Eigenvalues --- 0.02147 0.02615 0.02635 0.02717 0.02745 Eigenvalues --- 0.02773 0.02802 0.02824 0.02832 0.02833 Eigenvalues --- 0.02836 0.02839 0.02840 0.02847 0.02857 Eigenvalues --- 0.02862 0.02874 0.02894 0.02957 0.04180 Eigenvalues --- 0.05725 0.07033 0.07116 0.10153 0.10667 Eigenvalues --- 0.15814 0.15961 0.15982 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16015 0.16034 0.16188 0.16607 Eigenvalues --- 0.21728 0.22064 0.22087 0.22983 0.23263 Eigenvalues --- 0.23746 0.24348 0.24903 0.24926 0.24994 Eigenvalues --- 0.25015 0.25240 0.25588 0.25996 0.31313 Eigenvalues --- 0.31995 0.32066 0.32107 0.32165 0.32192 Eigenvalues --- 0.32270 0.33186 0.33200 0.33203 0.33273 Eigenvalues --- 0.33284 0.33332 0.33398 0.33526 0.41345 Eigenvalues --- 0.43502 0.49774 0.49854 0.50114 0.50588 Eigenvalues --- 0.50839 0.52044 0.53390 0.53502 0.55054 Eigenvalues --- 0.55999 0.56197 0.56542 0.56637 0.57257 Eigenvalues --- 0.57860 0.65256 1.55188 RFO step: Lambda=-8.33167798D-04 EMin= 1.69246848D-03 Quartic linear search produced a step of -0.00593. Iteration 1 RMS(Cart)= 0.10194030 RMS(Int)= 0.00301405 Iteration 2 RMS(Cart)= 0.00535729 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68160 0.00045 0.00000 0.00224 0.00224 2.68384 R2 2.06222 0.00014 0.00000 0.00160 0.00160 2.06383 R3 2.07307 0.00017 0.00000 0.00054 0.00054 2.07361 R4 2.07394 0.00009 0.00000 0.00071 0.00071 2.07465 R5 2.59952 0.00001 0.00000 0.00115 0.00115 2.60066 R6 2.66952 -0.00124 0.00000 -0.00164 -0.00164 2.66788 R7 2.62812 -0.00238 -0.00001 -0.00030 -0.00031 2.62780 R8 2.65658 -0.00382 -0.00001 0.00296 0.00294 2.65952 R9 2.57445 -0.00051 0.00000 -0.00060 -0.00060 2.57385 R10 2.67152 -0.00323 -0.00001 0.00169 0.00168 2.67319 R11 2.76928 0.00271 0.00001 -0.00247 -0.00246 2.76682 R12 2.61985 -0.00173 -0.00001 -0.00049 -0.00050 2.61935 R13 2.04831 0.00035 0.00000 0.00073 0.00073 2.04904 R14 2.65968 -0.00210 -0.00001 -0.00054 -0.00054 2.65913 R15 2.05154 0.00016 0.00000 0.00075 0.00075 2.05229 R16 2.04937 0.00015 0.00000 0.00121 0.00121 2.05058 R17 2.40224 0.01610 0.00001 -0.00095 -0.00094 2.40130 R18 2.06968 0.00053 0.00000 0.00201 0.00200 2.07168 R19 2.70462 -0.01021 -0.00002 -0.00599 -0.00600 2.69862 R20 2.64964 -0.00148 -0.00001 0.00591 0.00591 2.65554 R21 2.65049 -0.00130 -0.00001 0.00023 0.00022 2.65071 R22 2.64638 -0.00377 -0.00001 0.00020 0.00019 2.64657 R23 2.05204 0.00009 0.00000 -0.00018 -0.00018 2.05186 R24 2.64411 -0.00038 0.00000 -0.00006 -0.00006 2.64405 R25 2.05595 0.00011 0.00000 0.00048 0.00048 2.05643 R26 2.66154 -0.00474 -0.00001 0.00267 0.00266 2.66420 R27 2.85946 -0.00068 0.00000 -0.00102 -0.00102 2.85844 R28 2.63183 -0.00081 0.00000 -0.00264 -0.00264 2.62918 R29 2.05489 0.00029 0.00000 0.00013 0.00013 2.05502 R30 2.05235 -0.00006 0.00000 -0.00010 -0.00010 2.05225 R31 2.06952 0.00007 0.00000 0.00026 0.00026 2.06979 R32 2.06999 0.00028 0.00000 0.00043 0.00043 2.07042 R33 2.07518 0.00024 0.00000 0.00051 0.00051 2.07569 R34 1.84068 -0.00023 0.00000 0.00059 0.00059 1.84127 A1 1.85318 -0.00005 0.00000 0.00275 0.00274 1.85593 A2 1.94198 -0.00019 0.00000 -0.00084 -0.00085 1.94114 A3 1.94205 -0.00011 0.00000 0.00172 0.00172 1.94377 A4 1.91151 0.00010 0.00000 -0.00054 -0.00054 1.91097 A5 1.90499 0.00034 0.00000 -0.00316 -0.00316 1.90183 A6 1.90904 -0.00007 0.00000 0.00004 0.00004 1.90908 A7 2.06320 -0.00073 0.00000 -0.00093 -0.00094 2.06226 A8 1.97604 0.00049 0.00000 0.00463 0.00464 1.98068 A9 2.20664 -0.00077 0.00000 -0.00457 -0.00457 2.20207 A10 2.10049 0.00027 0.00000 -0.00007 -0.00008 2.10042 A11 2.10118 -0.00029 0.00000 0.00160 0.00160 2.10278 A12 2.08134 -0.00004 0.00000 -0.00067 -0.00067 2.08067 A13 2.10066 0.00033 0.00000 -0.00094 -0.00094 2.09973 A14 2.06778 0.00042 0.00001 -0.00279 -0.00279 2.06499 A15 2.09379 -0.00037 0.00000 -0.00140 -0.00142 2.09237 A16 2.12081 -0.00002 -0.00001 0.00382 0.00379 2.12460 A17 2.10923 0.00028 0.00000 0.00076 0.00076 2.10999 A18 2.05836 -0.00057 0.00001 -0.00006 -0.00006 2.05830 A19 2.11559 0.00030 0.00000 -0.00069 -0.00070 2.11489 A20 2.10387 -0.00026 0.00000 0.00060 0.00060 2.10447 A21 2.09903 0.00009 0.00000 -0.00072 -0.00072 2.09831 A22 2.08028 0.00017 0.00000 0.00013 0.00012 2.08041 A23 2.08377 -0.00042 0.00000 -0.00011 -0.00011 2.08366 A24 2.10721 -0.00011 0.00000 -0.00167 -0.00167 2.10554 A25 2.09221 0.00052 0.00000 0.00178 0.00178 2.09399 A26 2.12043 0.00188 0.00000 0.00428 0.00428 2.12471 A27 2.03957 -0.00248 0.00000 -0.00631 -0.00631 2.03326 A28 2.12222 0.00067 0.00000 0.00194 0.00193 2.12416 A29 2.04117 0.00738 -0.00006 0.00869 0.00863 2.04980 A30 2.11105 0.00310 0.00002 0.01404 0.01406 2.12511 A31 2.08461 -0.00061 -0.00002 -0.01289 -0.01292 2.07169 A32 2.08658 -0.00249 0.00000 -0.00091 -0.00092 2.08567 A33 2.09142 0.00135 0.00000 -0.00062 -0.00062 2.09080 A34 2.09554 -0.00183 0.00000 0.00259 0.00258 2.09812 A35 2.09623 0.00048 0.00000 -0.00197 -0.00198 2.09425 A36 2.11640 0.00070 0.00000 -0.00037 -0.00037 2.11604 A37 2.08044 -0.00031 0.00000 -0.00050 -0.00052 2.07992 A38 2.08633 -0.00040 0.00000 0.00091 0.00089 2.08722 A39 2.06173 -0.00126 0.00000 0.00096 0.00095 2.06268 A40 2.10986 0.00088 0.00000 0.00032 0.00030 2.11015 A41 2.11124 0.00038 0.00000 -0.00155 -0.00158 2.10966 A42 2.11583 0.00072 0.00000 -0.00042 -0.00042 2.11540 A43 2.08204 -0.00026 0.00000 -0.00024 -0.00025 2.08179 A44 2.08532 -0.00046 0.00000 0.00066 0.00066 2.08598 A45 2.09405 0.00098 0.00000 0.00123 0.00123 2.09529 A46 2.07962 -0.00077 0.00000 -0.00367 -0.00367 2.07595 A47 2.10945 -0.00022 0.00000 0.00241 0.00241 2.11186 A48 1.94502 0.00000 0.00000 0.00110 0.00110 1.94613 A49 1.94815 -0.00019 0.00000 -0.00168 -0.00168 1.94647 A50 1.94115 0.00053 0.00000 -0.00138 -0.00138 1.93976 A51 1.88319 0.00002 0.00000 0.00070 0.00070 1.88389 A52 1.87137 -0.00015 0.00000 0.00014 0.00014 1.87151 A53 1.87125 -0.00023 0.00000 0.00126 0.00125 1.87250 A54 1.86549 -0.00064 0.00000 -0.00262 -0.00262 1.86287 D1 -3.04297 -0.00016 0.00004 0.08573 0.08578 -2.95719 D2 -0.96432 -0.00018 0.00004 0.08628 0.08632 -0.87799 D3 1.16938 -0.00048 0.00004 0.08695 0.08699 1.25637 D4 3.01849 0.00024 -0.00004 -0.08042 -0.08045 2.93803 D5 -0.12813 0.00030 -0.00004 -0.08272 -0.08276 -0.21089 D6 -3.13711 -0.00010 0.00000 -0.00082 -0.00082 -3.13793 D7 0.00838 -0.00015 0.00000 0.00140 0.00140 0.00978 D8 0.00916 -0.00015 0.00001 0.00134 0.00135 0.01051 D9 -3.12853 -0.00021 0.00001 0.00356 0.00358 -3.12496 D10 -3.13910 0.00001 0.00001 0.00287 0.00288 -3.13622 D11 0.00335 -0.00006 0.00000 0.00300 0.00300 0.00636 D12 -0.00285 0.00008 0.00000 0.00043 0.00043 -0.00242 D13 3.13960 0.00001 0.00000 0.00056 0.00056 3.14016 D14 -0.00964 0.00010 -0.00001 -0.00263 -0.00264 -0.01228 D15 3.08947 0.00076 -0.00003 -0.01223 -0.01224 3.07724 D16 3.12801 0.00016 -0.00001 -0.00487 -0.00489 3.12312 D17 -0.05606 0.00082 -0.00003 -0.01447 -0.01449 -0.07055 D18 -0.05968 0.00041 -0.00002 -0.02315 -0.02317 -0.08285 D19 3.08581 0.00036 -0.00002 -0.02093 -0.02095 3.06486 D20 0.00406 0.00001 0.00000 0.00223 0.00224 0.00630 D21 -3.13756 -0.00004 0.00000 -0.00009 -0.00009 -3.13765 D22 -3.09436 -0.00065 0.00003 0.01212 0.01216 -3.08221 D23 0.04720 -0.00070 0.00002 0.00980 0.00983 0.05703 D24 -3.11841 -0.00104 -0.00001 -0.00658 -0.00659 -3.12499 D25 -0.02331 0.00062 0.00002 -0.00869 -0.00865 -0.03197 D26 -0.02062 -0.00035 -0.00003 -0.01665 -0.01669 -0.03730 D27 3.07448 0.00131 0.00000 -0.01875 -0.01876 3.05573 D28 0.00214 -0.00008 0.00000 -0.00052 -0.00052 0.00162 D29 -3.13633 -0.00011 0.00000 -0.00150 -0.00150 -3.13783 D30 -3.13943 -0.00002 0.00001 0.00187 0.00188 -3.13754 D31 0.00529 -0.00005 0.00000 0.00090 0.00090 0.00619 D32 -0.00276 0.00004 0.00000 -0.00084 -0.00085 -0.00361 D33 3.13798 0.00011 0.00000 -0.00097 -0.00098 3.13700 D34 3.13574 0.00006 0.00000 0.00012 0.00012 3.13586 D35 -0.00670 0.00013 0.00000 -0.00001 -0.00001 -0.00671 D36 -3.09466 -0.00164 0.00001 0.00944 0.00944 -3.08522 D37 0.09563 -0.00329 -0.00003 0.01186 0.01183 0.10746 D38 1.06209 -0.00265 0.00004 -0.16806 -0.16802 0.89407 D39 -2.12635 -0.00287 0.00004 -0.16218 -0.16214 -2.28849 D40 3.10361 -0.00009 0.00000 0.00788 0.00791 3.11152 D41 -0.03737 0.00022 0.00000 0.01491 0.01495 -0.02242 D42 0.00891 0.00008 -0.00001 0.00232 0.00230 0.01121 D43 -3.13206 0.00039 -0.00001 0.00935 0.00934 -3.12273 D44 -3.12140 0.00007 -0.00001 -0.01153 -0.01150 -3.13290 D45 0.03167 0.00010 0.00000 -0.00853 -0.00850 0.02317 D46 -0.02599 0.00000 0.00000 -0.00533 -0.00534 -0.03133 D47 3.12708 0.00003 0.00001 -0.00233 -0.00234 3.12474 D48 0.00413 -0.00004 0.00001 0.00077 0.00078 0.00491 D49 3.14074 0.00010 0.00000 0.00935 0.00934 -3.13310 D50 -3.13808 -0.00035 0.00001 -0.00627 -0.00624 3.13887 D51 -0.00147 -0.00021 0.00000 0.00231 0.00233 0.00086 D52 -0.00013 -0.00009 0.00000 -0.00087 -0.00088 -0.00101 D53 -3.11292 -0.00008 0.00001 0.00989 0.00990 -3.10302 D54 -3.13673 -0.00023 0.00001 -0.00948 -0.00947 3.13699 D55 0.03367 -0.00023 0.00001 0.00128 0.00131 0.03498 D56 -0.01726 0.00017 -0.00001 -0.00217 -0.00218 -0.01944 D57 3.12448 0.00025 -0.00001 0.00210 0.00209 3.12658 D58 3.09550 0.00017 -0.00001 -0.01291 -0.01292 3.08257 D59 -0.04594 0.00025 -0.00001 -0.00864 -0.00865 -0.05459 D60 -2.74876 0.00012 0.00001 0.02259 0.02261 -2.72615 D61 -0.64180 0.00001 0.00001 0.02308 0.02310 -0.61870 D62 1.44729 -0.00005 0.00001 0.02261 0.02262 1.46991 D63 0.42246 0.00015 0.00002 0.03362 0.03363 0.45609 D64 2.52942 0.00005 0.00002 0.03411 0.03412 2.56355 D65 -1.66468 -0.00002 0.00002 0.03364 0.03365 -1.63103 D66 0.03052 -0.00009 0.00001 0.00530 0.00532 0.03584 D67 -3.12275 -0.00012 0.00000 0.00221 0.00222 -3.12053 D68 -3.11123 -0.00017 0.00001 0.00103 0.00104 -3.11019 D69 0.01869 -0.00020 0.00000 -0.00207 -0.00206 0.01663 Item Value Threshold Converged? Maximum Force 0.016103 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.450208 0.001800 NO RMS Displacement 0.103139 0.001200 NO Predicted change in Energy=-4.579044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395094 0.684157 -0.042888 2 8 0 0.075721 -0.258076 0.909780 3 6 0 1.200849 0.059372 1.635917 4 6 0 1.432808 -0.810795 2.723176 5 6 0 2.542212 -0.618329 3.567473 6 6 0 3.419921 0.455233 3.287893 7 6 0 3.189983 1.301427 2.214412 8 6 0 2.073961 1.110693 1.378831 9 1 0 1.900980 1.781575 0.543680 10 1 0 3.872858 2.120198 2.007660 11 1 0 4.274680 0.595527 3.940138 12 6 0 2.726006 -1.478399 4.738028 13 7 0 3.704830 -1.324374 5.533577 14 6 0 3.834764 -2.258521 6.605870 15 6 0 3.813352 -3.646098 6.384718 16 6 0 3.980499 -4.525139 7.462103 17 6 0 4.164042 -4.049405 8.765049 18 6 0 4.178047 -2.654436 8.968766 19 6 0 4.037367 -1.769141 7.904722 20 1 0 4.068074 -0.695151 8.062855 21 1 0 4.305341 -2.265348 9.976238 22 6 0 4.393322 -5.004222 9.915605 23 1 0 4.106415 -4.555768 10.872799 24 1 0 3.819512 -5.929185 9.790831 25 1 0 5.452461 -5.285008 9.992332 26 1 0 3.970174 -5.597643 7.278132 27 1 0 3.674908 -4.037406 5.381391 28 1 0 1.949883 -2.231346 4.918449 29 8 0 0.573647 -1.844714 2.942161 30 1 0 -0.149334 -1.750421 2.295799 31 1 0 -1.379514 0.333947 -0.360722 32 1 0 -0.487492 1.684024 0.399618 33 1 0 0.266049 0.732699 -0.918005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420228 0.000000 3 C 2.399120 1.376212 0.000000 4 C 3.636924 2.331435 1.411781 0.000000 5 C 4.833110 3.643720 2.447334 1.407359 0.000000 6 C 5.069601 4.165082 2.794640 2.422881 1.414593 7 C 4.281262 3.719240 2.415371 2.794277 2.436359 8 C 2.880877 2.467084 1.390574 2.431143 2.828238 9 H 2.611579 2.761480 2.156188 3.419030 3.913317 10 H 4.947967 4.613001 3.394824 3.880274 3.420989 11 H 6.138335 5.248140 3.878833 3.396318 2.147969 12 C 6.105332 4.813386 3.783377 2.485496 1.464138 13 N 7.206979 5.973854 4.834918 3.650234 2.390762 14 C 8.411720 7.111794 6.083631 4.789636 3.686837 15 C 8.819085 7.444698 6.565577 5.206998 4.326667 16 C 10.129535 8.740026 7.917616 6.537929 5.700874 17 C 10.989636 9.632954 8.745690 7.379192 6.435636 18 C 10.642826 9.355152 8.366549 7.067018 5.999637 19 C 9.424961 8.179680 7.119495 5.877974 4.729860 20 H 9.355503 8.203439 7.077840 5.955685 4.747906 21 H 11.453234 10.203896 9.197997 7.935621 6.847887 22 C 12.428121 11.057688 10.216903 8.836318 7.934825 23 H 12.917919 11.574904 10.726687 9.358918 8.444994 24 H 12.577807 11.182599 10.450973 9.046879 8.280511 25 H 13.058732 11.690686 10.792047 9.434873 8.457319 26 H 10.588386 9.177889 8.456097 7.078119 6.371940 27 H 8.263224 6.872611 6.077263 4.743853 4.032788 28 H 6.214012 4.845174 4.072279 2.665438 2.185821 29 O 4.030405 2.626009 2.392738 1.362021 2.402141 30 H 3.384823 2.049096 2.352401 1.889106 3.184841 31 H 1.092130 2.020489 3.274176 4.327818 5.631828 32 H 1.097307 2.085480 2.649230 3.912875 4.951287 33 H 1.097859 2.087739 2.801738 4.123335 5.208235 6 7 8 9 10 6 C 0.000000 7 C 1.386101 0.000000 8 C 2.426057 1.407153 0.000000 9 H 3.405447 2.164121 1.085119 0.000000 10 H 2.148547 1.086025 2.156515 2.479155 0.000000 11 H 1.084306 2.157080 3.415971 4.310116 2.494104 12 C 2.514626 3.783034 4.291010 5.375933 4.660480 13 N 2.879457 4.263421 5.084408 6.148160 4.932079 14 C 4.306451 5.689804 6.463277 7.537376 6.349658 15 C 5.154225 6.500619 7.121197 8.199667 7.239637 16 C 6.522452 7.881119 8.509035 9.589766 8.597850 17 C 7.130549 8.514167 9.249393 10.330184 9.154840 18 C 6.520515 7.889640 8.729861 9.790061 8.446731 19 C 5.161801 6.521202 7.398355 8.447288 7.066071 20 H 4.954165 6.241927 7.205119 8.207830 6.680545 21 H 7.274578 8.614630 9.502216 10.541902 9.105948 22 C 8.641744 10.025847 10.753982 11.836038 10.656634 23 H 9.116589 10.493533 11.241666 12.317327 11.100169 24 H 9.121879 10.491910 11.107140 12.192062 11.197015 25 H 9.057102 10.440113 11.247740 12.321795 11.003963 26 H 7.270632 8.593435 9.132313 10.202317 9.346251 27 H 4.963019 6.226398 6.714643 7.772439 7.024053 28 H 3.469500 4.618457 4.869652 5.936710 5.577316 29 O 3.675671 4.156084 3.664611 4.545821 5.242004 30 H 4.311467 4.524538 3.737626 4.443951 5.589521 31 H 6.030064 5.333633 3.944093 3.698000 6.032192 32 H 5.011979 4.118699 2.801537 2.394800 4.667837 33 H 5.264358 4.322601 2.947351 2.430979 4.847034 11 12 13 14 15 11 H 0.000000 12 C 2.708540 0.000000 13 N 2.559257 1.270716 0.000000 14 C 3.930043 2.307978 1.428049 0.000000 15 C 4.917335 2.931353 2.475201 1.405254 0.000000 16 C 6.221896 4.275156 3.747012 2.427330 1.400503 17 C 6.698313 4.989481 4.251950 2.824491 2.439593 18 C 5.988212 4.625000 3.713963 2.420304 2.791720 19 C 4.622326 3.439789 2.435308 1.402697 2.425605 20 H 4.324966 3.670027 2.631561 2.149737 3.404280 21 H 6.679824 5.527425 4.580751 3.403068 3.879116 22 C 8.190084 6.482181 5.763460 4.336498 3.827274 23 H 8.638630 7.000795 6.253836 4.853640 4.588709 24 H 8.775514 6.821735 6.272292 4.859834 4.100503 25 H 8.520382 7.037864 6.214606 4.821276 4.288074 26 H 7.042037 4.996824 4.623279 3.408814 2.152047 27 H 4.888865 2.804077 2.717462 2.165487 1.085797 28 H 3.788534 1.096288 2.069015 2.530000 2.761157 29 O 4.544049 2.827008 4.097621 4.922284 5.058841 30 H 5.270601 3.782336 5.051664 5.891342 6.001311 31 H 7.108849 6.792433 7.958853 9.079811 9.397211 32 H 6.033108 6.256939 7.278981 8.528957 9.095542 33 H 6.299960 6.552179 7.594714 8.848265 9.224261 16 17 18 19 20 16 C 0.000000 17 C 1.399172 0.000000 18 C 2.410102 1.409835 0.000000 19 C 2.791893 2.440453 1.391304 0.000000 20 H 3.877807 3.428310 2.161381 1.086004 0.000000 21 H 3.396035 2.160972 1.087471 2.146907 2.486533 22 C 2.533697 1.512622 2.542507 3.825716 4.701762 23 H 3.413157 2.168486 2.691753 4.071798 4.775104 24 H 2.724011 2.168986 3.395338 4.572836 5.517499 25 H 3.024258 2.166324 3.097051 4.326884 5.167804 26 H 1.088217 2.155354 3.400577 3.880020 4.965864 27 H 2.158850 3.418851 3.877501 3.412272 4.302965 28 H 3.981841 4.796267 4.642067 3.672744 4.090711 29 O 6.262683 7.187324 7.068756 6.052279 6.305079 30 H 7.172536 8.108128 8.004496 6.999202 7.222124 31 H 10.655376 11.542291 11.263048 10.103620 10.084240 32 H 10.411308 11.157482 10.678004 9.419410 9.227072 33 H 10.567317 11.481481 11.159061 9.915772 9.856470 21 22 23 24 25 21 H 0.000000 22 C 2.740958 0.000000 23 H 2.467674 1.095283 0.000000 24 H 3.700555 1.095620 1.771791 0.000000 25 H 3.230246 1.098410 1.766027 1.766944 0.000000 26 H 4.300733 2.736324 3.745089 2.538951 3.108344 27 H 4.964903 4.691477 5.532672 4.800302 5.096763 28 H 5.579477 6.215369 6.745950 6.396064 6.880203 29 O 7.973751 8.555778 9.095344 8.609461 9.238147 30 H 8.893729 9.449042 9.977289 9.454592 10.154311 31 H 12.080010 12.939265 13.423737 13.011945 13.617425 32 H 11.414045 12.613841 13.027912 12.833788 13.261621 33 H 11.999528 12.934981 13.481073 13.102937 13.496189 26 27 28 29 30 26 H 0.000000 27 H 2.473692 0.000000 28 H 4.580571 2.540055 0.000000 29 O 6.664947 4.513929 2.439103 0.000000 30 H 7.522972 5.419963 3.393567 0.974360 0.000000 31 H 11.052376 8.810662 6.747982 4.412532 3.593749 32 H 10.963914 8.653230 6.456837 4.476888 3.937672 33 H 10.998655 8.605614 6.759072 4.651725 4.082519 31 32 33 31 H 0.000000 32 H 1.787883 0.000000 33 H 1.782539 1.791361 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.909497 -1.000142 -0.406343 2 8 0 4.533742 -1.265240 -0.173817 3 6 0 3.687159 -0.194951 0.004337 4 6 0 2.320348 -0.546466 -0.032974 5 6 0 1.325871 0.436120 0.128890 6 6 0 1.732915 1.773753 0.343663 7 6 0 3.076786 2.110611 0.386228 8 6 0 4.067333 1.126081 0.214188 9 1 0 5.116502 1.401349 0.245072 10 1 0 3.377146 3.140492 0.555283 11 1 0 0.961614 2.525102 0.471297 12 6 0 -0.086846 0.071167 0.007482 13 7 0 -1.012697 0.932955 0.129301 14 6 0 -2.360286 0.464888 0.064194 15 6 0 -2.810135 -0.606567 0.854357 16 6 0 -4.149845 -1.008617 0.784053 17 6 0 -5.056568 -0.366262 -0.066190 18 6 0 -4.586499 0.703537 -0.854987 19 6 0 -3.264219 1.129379 -0.777777 20 1 0 -2.910478 1.966307 -1.372607 21 1 0 -5.272622 1.206335 -1.532498 22 6 0 -6.512785 -0.774098 -0.099764 23 1 0 -6.982821 -0.506541 -1.052195 24 1 0 -6.631242 -1.853840 0.043442 25 1 0 -7.082421 -0.274905 0.695740 26 1 0 -4.489169 -1.834369 1.406314 27 1 0 -2.124420 -1.117817 1.523217 28 1 0 -0.302253 -0.974727 -0.240617 29 8 0 1.974173 -1.850345 -0.220486 30 1 0 2.801378 -2.340245 -0.378936 31 1 0 6.358704 -1.949170 -0.706856 32 1 0 6.041874 -0.262387 -1.207765 33 1 0 6.407411 -0.642183 0.504283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3938203 0.1481983 0.1378303 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1172.3383056786 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.65D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 -0.024306 -0.000751 -0.000636 Ang= -2.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.808296155 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 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 -0.000201610 0.000086197 -0.001103959 2 8 -0.000961410 0.000201116 0.001186921 3 6 0.002687258 0.000787536 -0.000357382 4 6 0.003357896 -0.000356668 0.001644507 5 6 -0.004088749 0.006006352 -0.004974600 6 6 -0.002086266 -0.002443898 -0.001005455 7 6 -0.000977473 -0.001243356 -0.000338261 8 6 0.000018385 -0.000459884 0.001590654 9 1 0.000082330 -0.000414456 -0.000024164 10 1 -0.000138608 0.000039132 0.000145560 11 1 -0.000264829 -0.000120302 0.000558963 12 6 -0.011078125 -0.000401666 -0.008691811 13 7 0.012375581 -0.008138859 0.018906756 14 6 -0.000591164 0.007071097 -0.010059636 15 6 -0.000759397 -0.000865689 0.007561791 16 6 -0.000429090 0.004010607 -0.003439051 17 6 0.000605151 0.003632624 0.002177347 18 6 -0.000180620 -0.005229693 -0.001969916 19 6 0.001093237 -0.002232033 -0.000007655 20 1 -0.000298811 -0.000037143 -0.000184691 21 1 0.000544816 0.000067578 0.000165480 22 6 -0.000485535 0.000858603 -0.000563628 23 1 -0.000038757 0.000005281 0.000019399 24 1 0.000152353 -0.000197368 0.000028477 25 1 -0.000049469 -0.000332955 0.000280509 26 1 0.000027421 0.000034387 0.000191451 27 1 0.000603511 0.001058976 -0.000664241 28 1 0.000935027 -0.001622758 -0.002423031 29 8 -0.001222795 0.000817470 0.000669667 30 1 0.000607358 -0.000286161 -0.000232058 31 1 0.000356262 -0.000288680 0.000287194 32 1 -0.000109159 -0.000228449 0.000034755 33 1 0.000515281 0.000223062 0.000590107 ------------------------------------------------------------------- Cartesian Forces: Max 0.018906756 RMS 0.003492040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017445566 RMS 0.002005643 Search for a local minimum. Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 15 16 DE= -6.31D-04 DEPred=-4.58D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 3.0000D-01 9.4797D-01 Trust test= 1.38D+00 RLast= 3.16D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00647 0.01474 0.01808 0.01938 Eigenvalues --- 0.02138 0.02602 0.02622 0.02653 0.02743 Eigenvalues --- 0.02773 0.02803 0.02826 0.02831 0.02835 Eigenvalues --- 0.02836 0.02839 0.02847 0.02855 0.02864 Eigenvalues --- 0.02873 0.02879 0.02893 0.02958 0.04097 Eigenvalues --- 0.04982 0.07038 0.07125 0.10145 0.10648 Eigenvalues --- 0.15613 0.15930 0.15983 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16015 0.16036 0.16078 0.16307 0.16602 Eigenvalues --- 0.20578 0.22074 0.22109 0.22677 0.23024 Eigenvalues --- 0.23429 0.24632 0.24903 0.24984 0.25000 Eigenvalues --- 0.25112 0.25291 0.25594 0.27493 0.31304 Eigenvalues --- 0.31996 0.32071 0.32138 0.32172 0.32196 Eigenvalues --- 0.32289 0.33192 0.33204 0.33225 0.33285 Eigenvalues --- 0.33288 0.33339 0.33411 0.33565 0.41673 Eigenvalues --- 0.44247 0.49714 0.49856 0.50120 0.50748 Eigenvalues --- 0.50929 0.52233 0.53435 0.53745 0.55023 Eigenvalues --- 0.56019 0.56212 0.56510 0.56640 0.57250 Eigenvalues --- 0.58703 0.68814 0.99986 RFO step: Lambda=-1.74151833D-03 EMin= 3.25524402D-03 Quartic linear search produced a step of 1.24084. Iteration 1 RMS(Cart)= 0.14014755 RMS(Int)= 0.00908156 Iteration 2 RMS(Cart)= 0.04478207 RMS(Int)= 0.00056160 Iteration 3 RMS(Cart)= 0.00093032 RMS(Int)= 0.00002786 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68384 -0.00020 0.00278 0.00089 0.00368 2.68752 R2 2.06383 -0.00031 0.00199 -0.00130 0.00069 2.06451 R3 2.07361 -0.00019 0.00067 -0.00176 -0.00109 2.07252 R4 2.07465 -0.00015 0.00088 -0.00121 -0.00033 2.07433 R5 2.60066 -0.00019 0.00142 0.00120 0.00263 2.60329 R6 2.66788 -0.00113 -0.00204 -0.00240 -0.00444 2.66344 R7 2.62780 -0.00197 -0.00039 0.00073 0.00033 2.62814 R8 2.65952 -0.00451 0.00365 -0.00101 0.00266 2.66218 R9 2.57385 0.00006 -0.00075 0.00132 0.00058 2.57442 R10 2.67319 -0.00383 0.00208 -0.00256 -0.00047 2.67273 R11 2.76682 0.00273 -0.00306 -0.00077 -0.00382 2.76299 R12 2.61935 -0.00143 -0.00062 0.00012 -0.00049 2.61886 R13 2.04904 0.00011 0.00091 -0.00024 0.00066 2.04971 R14 2.65913 -0.00211 -0.00068 -0.00156 -0.00225 2.65688 R15 2.05229 -0.00009 0.00093 -0.00072 0.00021 2.05250 R16 2.05058 -0.00025 0.00150 -0.00132 0.00018 2.05076 R17 2.40130 0.01745 -0.00116 0.01067 0.00951 2.41082 R18 2.07168 0.00005 0.00249 0.00222 0.00471 2.07639 R19 2.69862 -0.00997 -0.00745 -0.03029 -0.03774 2.66088 R20 2.65554 -0.00329 0.00733 0.00318 0.01052 2.66606 R21 2.65071 -0.00070 0.00027 0.00461 0.00488 2.65559 R22 2.64657 -0.00400 0.00024 -0.00717 -0.00692 2.63965 R23 2.05186 0.00015 -0.00022 0.00073 0.00051 2.05236 R24 2.64405 -0.00034 -0.00008 0.00370 0.00362 2.64767 R25 2.05643 -0.00007 0.00060 -0.00029 0.00031 2.05674 R26 2.66420 -0.00568 0.00330 -0.00605 -0.00275 2.66145 R27 2.85844 -0.00045 -0.00126 -0.00171 -0.00297 2.85547 R28 2.62918 -0.00017 -0.00328 0.00088 -0.00241 2.62677 R29 2.05502 0.00024 0.00016 0.00025 0.00041 2.05543 R30 2.05225 -0.00007 -0.00013 -0.00015 -0.00027 2.05198 R31 2.06979 0.00003 0.00032 -0.00011 0.00021 2.07000 R32 2.07042 0.00008 0.00053 -0.00055 -0.00002 2.07041 R33 2.07569 0.00006 0.00063 -0.00038 0.00025 2.07594 R34 1.84127 -0.00032 0.00073 0.00061 0.00134 1.84261 A1 1.85593 -0.00043 0.00341 -0.00264 0.00077 1.85669 A2 1.94114 -0.00002 -0.00105 0.00125 0.00020 1.94134 A3 1.94377 -0.00049 0.00213 -0.00351 -0.00138 1.94239 A4 1.91097 0.00026 -0.00068 0.00033 -0.00034 1.91063 A5 1.90183 0.00067 -0.00392 0.00402 0.00010 1.90193 A6 1.90908 0.00003 0.00005 0.00060 0.00065 1.90973 A7 2.06226 -0.00052 -0.00116 0.00108 -0.00008 2.06218 A8 1.98068 -0.00058 0.00575 -0.00477 0.00098 1.98165 A9 2.20207 0.00021 -0.00567 0.00187 -0.00381 2.19826 A10 2.10042 0.00037 -0.00009 0.00290 0.00280 2.10322 A11 2.10278 -0.00060 0.00198 -0.00314 -0.00114 2.10164 A12 2.08067 0.00001 -0.00083 -0.00048 -0.00133 2.07934 A13 2.09973 0.00060 -0.00116 0.00363 0.00246 2.10219 A14 2.06499 0.00095 -0.00346 0.00147 -0.00203 2.06296 A15 2.09237 -0.00019 -0.00176 -0.00158 -0.00344 2.08893 A16 2.12460 -0.00073 0.00471 0.00164 0.00625 2.13086 A17 2.10999 0.00029 0.00094 0.00160 0.00256 2.11255 A18 2.05830 -0.00063 -0.00008 -0.00493 -0.00502 2.05328 A19 2.11489 0.00034 -0.00087 0.00333 0.00245 2.11734 A20 2.10447 -0.00050 0.00074 -0.00213 -0.00139 2.10308 A21 2.09831 0.00022 -0.00089 -0.00011 -0.00100 2.09731 A22 2.08041 0.00028 0.00015 0.00223 0.00239 2.08279 A23 2.08366 -0.00051 -0.00014 -0.00061 -0.00076 2.08290 A24 2.10554 0.00010 -0.00207 -0.00253 -0.00460 2.10094 A25 2.09399 0.00041 0.00221 0.00314 0.00535 2.09934 A26 2.12471 0.00100 0.00532 0.00186 0.00714 2.13185 A27 2.03326 -0.00159 -0.00783 -0.00437 -0.01223 2.02103 A28 2.12416 0.00066 0.00240 0.00326 0.00563 2.12979 A29 2.04980 0.00654 0.01071 0.03212 0.04283 2.09263 A30 2.12511 0.00239 0.01745 0.00945 0.02688 2.15199 A31 2.07169 0.00027 -0.01603 0.00214 -0.01392 2.05777 A32 2.08567 -0.00267 -0.00114 -0.01164 -0.01277 2.07290 A33 2.09080 0.00159 -0.00077 0.00568 0.00489 2.09568 A34 2.09812 -0.00201 0.00320 -0.00855 -0.00543 2.09269 A35 2.09425 0.00042 -0.00246 0.00279 0.00025 2.09450 A36 2.11604 0.00096 -0.00046 0.00351 0.00304 2.11908 A37 2.07992 -0.00029 -0.00064 -0.00121 -0.00191 2.07801 A38 2.08722 -0.00067 0.00110 -0.00233 -0.00129 2.08593 A39 2.06268 -0.00139 0.00118 -0.00502 -0.00386 2.05882 A40 2.11015 0.00090 0.00037 0.00287 0.00320 2.11335 A41 2.10966 0.00049 -0.00196 0.00229 0.00029 2.10995 A42 2.11540 0.00046 -0.00052 0.00169 0.00115 2.11656 A43 2.08179 -0.00025 -0.00031 0.00022 -0.00009 2.08170 A44 2.08598 -0.00020 0.00082 -0.00191 -0.00110 2.08488 A45 2.09529 0.00106 0.00153 0.00599 0.00752 2.10281 A46 2.07595 -0.00075 -0.00456 -0.00618 -0.01074 2.06520 A47 2.11186 -0.00031 0.00299 0.00023 0.00321 2.11507 A48 1.94613 -0.00012 0.00137 -0.00064 0.00072 1.94685 A49 1.94647 0.00009 -0.00209 0.00049 -0.00160 1.94487 A50 1.93976 0.00058 -0.00171 0.00300 0.00128 1.94104 A51 1.88389 -0.00003 0.00087 0.00039 0.00126 1.88515 A52 1.87151 -0.00017 0.00017 -0.00149 -0.00132 1.87019 A53 1.87250 -0.00039 0.00156 -0.00192 -0.00037 1.87213 A54 1.86287 -0.00021 -0.00325 0.00150 -0.00175 1.86112 D1 -2.95719 -0.00053 0.10644 -0.01968 0.08676 -2.87043 D2 -0.87799 -0.00050 0.10711 -0.02019 0.08692 -0.79107 D3 1.25637 -0.00082 0.10794 -0.02101 0.08693 1.34330 D4 2.93803 0.00034 -0.09983 0.01004 -0.08980 2.84823 D5 -0.21089 0.00035 -0.10269 0.00899 -0.09369 -0.30458 D6 -3.13793 -0.00015 -0.00102 -0.00780 -0.00883 3.13642 D7 0.00978 -0.00023 0.00174 -0.00975 -0.00803 0.00175 D8 0.01051 -0.00016 0.00168 -0.00682 -0.00515 0.00536 D9 -3.12496 -0.00025 0.00444 -0.00877 -0.00435 -3.12930 D10 -3.13622 0.00003 0.00357 0.00115 0.00470 -3.13152 D11 0.00636 -0.00009 0.00373 -0.00335 0.00037 0.00673 D12 -0.00242 0.00004 0.00054 0.00002 0.00056 -0.00186 D13 3.14016 -0.00008 0.00070 -0.00449 -0.00378 3.13638 D14 -0.01228 0.00015 -0.00328 0.00818 0.00490 -0.00738 D15 3.07724 0.00093 -0.01519 0.04097 0.02574 3.10297 D16 3.12312 0.00023 -0.00607 0.01014 0.00408 3.12720 D17 -0.07055 0.00101 -0.01798 0.04293 0.02491 -0.04564 D18 -0.08285 0.00059 -0.02874 0.03254 0.00380 -0.07904 D19 3.06486 0.00051 -0.02600 0.03062 0.00462 3.06948 D20 0.00630 -0.00002 0.00278 -0.00291 -0.00013 0.00617 D21 -3.13765 -0.00002 -0.00011 -0.00190 -0.00200 -3.13965 D22 -3.08221 -0.00083 0.01508 -0.03623 -0.02119 -3.10340 D23 0.05703 -0.00084 0.01220 -0.03522 -0.02305 0.03398 D24 -3.12499 -0.00106 -0.00817 -0.02568 -0.03384 3.12436 D25 -0.03197 0.00049 -0.01074 -0.00831 -0.01908 -0.05104 D26 -0.03730 -0.00020 -0.02071 0.00825 -0.01243 -0.04973 D27 3.05573 0.00135 -0.02327 0.02562 0.00233 3.05805 D28 0.00162 -0.00009 -0.00064 -0.00380 -0.00445 -0.00283 D29 -3.13783 -0.00006 -0.00186 -0.00155 -0.00341 -3.14124 D30 -3.13754 -0.00008 0.00234 -0.00483 -0.00250 -3.14005 D31 0.00619 -0.00005 0.00112 -0.00258 -0.00146 0.00473 D32 -0.00361 0.00008 -0.00105 0.00526 0.00421 0.00060 D33 3.13700 0.00020 -0.00121 0.00974 0.00854 -3.13765 D34 3.13586 0.00005 0.00015 0.00303 0.00318 3.13904 D35 -0.00671 0.00017 -0.00001 0.00751 0.00750 0.00079 D36 -3.08522 -0.00178 0.01172 -0.02843 -0.01667 -3.10189 D37 0.10746 -0.00334 0.01468 -0.04649 -0.03185 0.07561 D38 0.89407 -0.00208 -0.20849 -0.05466 -0.26319 0.63088 D39 -2.28849 -0.00237 -0.20119 -0.05639 -0.25755 -2.54604 D40 3.11152 -0.00010 0.00982 0.00500 0.01492 3.12644 D41 -0.02242 0.00017 0.01855 0.01554 0.03415 0.01173 D42 0.01121 0.00013 0.00286 0.00642 0.00925 0.02046 D43 -3.12273 0.00040 0.01158 0.01696 0.02848 -3.09425 D44 -3.13290 0.00016 -0.01427 0.00285 -0.01131 3.13897 D45 0.02317 0.00016 -0.01055 -0.00043 -0.01089 0.01228 D46 -0.03133 0.00000 -0.00662 0.00166 -0.00498 -0.03630 D47 3.12474 0.00000 -0.00290 -0.00162 -0.00455 3.12019 D48 0.00491 -0.00007 0.00097 -0.00647 -0.00551 -0.00060 D49 -3.13310 -0.00006 0.01159 -0.00075 0.01082 -3.12227 D50 3.13887 -0.00034 -0.00774 -0.01705 -0.02478 3.11409 D51 0.00086 -0.00033 0.00289 -0.01132 -0.00844 -0.00759 D52 -0.00101 -0.00013 -0.00109 -0.00168 -0.00279 -0.00380 D53 -3.10302 -0.00025 0.01229 -0.00565 0.00664 -3.09638 D54 3.13699 -0.00014 -0.01175 -0.00743 -0.01920 3.11778 D55 0.03498 -0.00025 0.00162 -0.01139 -0.00977 0.02521 D56 -0.01944 0.00026 -0.00271 0.00997 0.00726 -0.01219 D57 3.12658 0.00025 0.00260 0.01053 0.01315 3.13973 D58 3.08257 0.00039 -0.01604 0.01395 -0.00208 3.08049 D59 -0.05459 0.00038 -0.01073 0.01451 0.00381 -0.05078 D60 -2.72615 0.00013 0.02805 0.03014 0.05818 -2.66798 D61 -0.61870 0.00007 0.02866 0.03053 0.05917 -0.55953 D62 1.46991 0.00003 0.02807 0.03044 0.05850 1.52840 D63 0.45609 0.00005 0.04173 0.02623 0.06797 0.52407 D64 2.56355 -0.00001 0.04234 0.02662 0.06897 2.63252 D65 -1.63103 -0.00004 0.04175 0.02653 0.06829 -1.56273 D66 0.03584 -0.00015 0.00661 -0.00984 -0.00319 0.03266 D67 -3.12053 -0.00016 0.00276 -0.00655 -0.00374 -3.12427 D68 -3.11019 -0.00014 0.00129 -0.01040 -0.00908 -3.11927 D69 0.01663 -0.00015 -0.00256 -0.00710 -0.00964 0.00699 Item Value Threshold Converged? Maximum Force 0.017446 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.786422 0.001800 NO RMS Displacement 0.181381 0.001200 NO Predicted change in Energy=-1.125727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339749 0.649243 -0.114197 2 8 0 0.206916 -0.326988 0.763701 3 6 0 1.247910 0.047297 1.584694 4 6 0 1.467889 -0.842032 2.655770 5 6 0 2.501956 -0.601362 3.581731 6 6 0 3.309851 0.544961 3.398365 7 6 0 3.088153 1.413872 2.341769 8 6 0 2.051877 1.170578 1.423254 9 1 0 1.883681 1.851339 0.595023 10 1 0 3.717489 2.289865 2.214226 11 1 0 4.104480 0.720562 4.115451 12 6 0 2.685288 -1.507751 4.714261 13 7 0 3.617292 -1.344909 5.570056 14 6 0 3.780179 -2.273753 6.615713 15 6 0 3.561781 -3.659085 6.462192 16 6 0 3.761161 -4.522992 7.541581 17 6 0 4.178809 -4.046198 8.791096 18 6 0 4.398587 -2.662019 8.929928 19 6 0 4.222473 -1.792586 7.859764 20 1 0 4.407685 -0.727736 7.964087 21 1 0 4.721497 -2.268561 9.891166 22 6 0 4.448064 -4.993271 9.937320 23 1 0 4.294557 -4.506026 10.906297 24 1 0 3.794925 -5.871779 9.892644 25 1 0 5.484686 -5.356352 9.917837 26 1 0 3.605395 -5.590805 7.399866 27 1 0 3.262522 -4.056298 5.496686 28 1 0 1.949730 -2.319373 4.801090 29 8 0 0.672851 -1.941411 2.779095 30 1 0 -0.006419 -1.874174 2.082797 31 1 0 -1.299613 0.254160 -0.454949 32 1 0 -0.499828 1.603119 0.402827 33 1 0 0.309157 0.810388 -0.984753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422173 0.000000 3 C 2.401923 1.377602 0.000000 4 C 3.628247 2.331361 1.409433 0.000000 5 C 4.826922 3.644691 2.445719 1.408765 0.000000 6 C 5.066414 4.162926 2.790819 2.422400 1.414346 7 C 4.285667 3.717852 2.413956 2.795167 2.437683 8 C 2.890575 2.466089 1.390750 2.431201 2.828668 9 H 2.625199 2.754107 2.153653 3.416696 3.913876 10 H 4.957255 4.612599 3.394737 3.881294 3.421517 11 H 6.135648 5.246198 3.875307 3.394699 2.144860 12 C 6.092411 4.810764 3.778679 2.482464 1.462114 13 N 7.207326 5.980625 4.841004 3.655938 2.397973 14 C 8.414833 7.127703 6.091865 4.803922 3.692668 15 C 8.776817 7.404781 6.548377 5.177742 4.332431 16 C 10.108433 8.728044 7.917605 6.532971 5.713598 17 C 11.034889 9.697810 8.790853 7.433572 6.466547 18 C 10.733707 9.471522 8.439171 7.160056 6.037113 19 C 9.505812 8.284128 7.183989 5.964297 4.762433 20 H 9.470632 8.345814 7.161111 6.069077 4.780463 21 H 11.586073 10.366376 9.296584 8.060516 6.893105 22 C 12.481751 11.131792 10.267164 8.895796 7.966788 23 H 13.019404 11.706640 10.812358 9.459710 8.491708 24 H 12.639467 11.267480 10.514027 9.115141 8.323262 25 H 13.062654 11.702459 10.797729 9.447294 8.464801 26 H 10.533921 9.126670 8.435766 7.044588 6.378894 27 H 8.160912 6.756154 6.016796 4.650055 4.022698 28 H 6.181783 4.827785 4.054489 2.648982 2.177924 29 O 4.013476 2.623980 2.390031 1.362325 2.405324 30 H 3.362369 2.044335 2.348084 1.888703 3.187287 31 H 1.092493 2.022986 3.269986 4.305494 5.610581 32 H 1.096730 2.086871 2.621446 3.863473 4.896516 33 H 1.097686 2.088341 2.840004 4.162518 5.258723 6 7 8 9 10 6 C 0.000000 7 C 1.385840 0.000000 8 C 2.423832 1.405963 0.000000 9 H 3.405776 2.166392 1.085215 0.000000 10 H 2.147800 1.086138 2.157013 2.485352 0.000000 11 H 1.084658 2.158598 3.415204 4.313237 2.495422 12 C 2.516999 3.785089 4.290149 5.375330 4.662349 13 N 2.895232 4.279334 5.096486 6.162172 4.948052 14 C 4.303218 5.687185 6.466226 7.540676 6.340633 15 C 5.208119 6.552640 7.141173 8.222193 7.311598 16 C 6.561560 7.920690 8.530669 9.613100 8.648563 17 C 7.135501 8.520312 9.274896 10.354910 9.144055 18 C 6.486004 7.857096 8.749057 9.806416 8.371721 19 C 5.118700 6.482000 7.410836 8.457222 6.985236 20 H 4.865266 6.159392 7.206658 8.205201 6.530175 21 H 7.215616 8.556957 9.521559 10.556754 8.984581 22 C 8.644389 10.029617 10.780726 11.861840 10.640676 23 H 9.102261 10.481018 11.277480 12.351145 11.048495 24 H 9.142511 10.516461 11.151842 12.237041 11.206094 25 H 9.058637 10.439162 11.249130 12.322049 10.996965 26 H 7.331233 8.655483 9.156943 10.230137 9.434426 27 H 5.057348 6.317172 6.736374 7.799210 7.159282 28 H 3.467272 4.613175 4.857980 5.923698 5.573322 29 O 3.676862 4.157267 3.663945 4.541061 5.243339 30 H 4.310520 4.522686 3.733911 4.434568 5.587843 31 H 6.014961 5.330953 3.949677 3.713056 6.036547 32 H 4.960504 4.082759 2.782006 2.404094 4.640964 33 H 5.318491 4.376387 2.994212 2.461382 4.902963 11 12 13 14 15 11 H 0.000000 12 C 2.708885 0.000000 13 N 2.572820 1.275749 0.000000 14 C 3.914385 2.324020 1.408078 0.000000 15 C 4.998302 2.907188 2.480806 1.410819 0.000000 16 C 6.273045 4.271173 3.742702 2.432420 1.396843 17 C 6.677514 5.029404 4.241151 2.834212 2.440159 18 C 5.891311 4.694633 3.692416 2.426678 2.790001 19 C 4.511066 3.512586 2.410274 1.405279 2.423539 20 H 4.123288 3.759846 2.595575 2.145237 3.400595 21 H 6.532569 5.614742 4.554601 3.408034 3.877675 22 C 8.164563 6.522007 5.750975 4.344527 3.826495 23 H 8.571403 7.065460 6.239136 4.863819 4.583050 24 H 8.771018 6.862338 6.261699 4.866650 4.088811 25 H 8.514784 7.051636 6.203389 4.828227 4.303460 26 H 7.132309 4.972967 4.623416 3.412958 2.147715 27 H 5.043322 2.727724 2.735484 2.167408 1.086064 28 H 3.788701 1.098779 2.078858 2.577883 2.674471 29 O 4.544010 2.825390 4.100611 4.948290 4.986133 30 H 5.269139 3.782083 5.056914 5.919909 5.924277 31 H 7.092976 6.760510 7.939374 9.065809 9.316301 32 H 5.980145 6.197656 7.234764 8.482249 8.994629 33 H 6.358036 6.595341 7.652096 8.906571 9.274305 16 17 18 19 20 16 C 0.000000 17 C 1.401089 0.000000 18 C 2.407704 1.408378 0.000000 19 C 2.787323 2.438863 1.390029 0.000000 20 H 3.873044 3.427611 2.162032 1.085860 0.000000 21 H 3.394887 2.159783 1.087686 2.145267 2.487218 22 C 2.536250 1.511050 2.540082 3.822501 4.700007 23 H 3.406775 2.167699 2.705036 4.080358 4.790081 24 H 2.710694 2.166454 3.404965 4.577687 5.527747 25 H 3.051495 2.165955 3.068388 4.304564 5.138205 26 H 1.088380 2.156417 3.398239 3.875405 4.960994 27 H 2.155931 3.419477 3.875797 3.410284 4.298696 28 H 3.955693 4.885782 4.812650 3.846863 4.310383 29 O 6.235662 7.270903 7.227249 6.199610 6.504316 30 H 7.142074 8.199701 8.179730 7.159856 7.442325 31 H 10.600807 11.575644 11.359995 10.189066 10.218490 32 H 10.327007 11.143047 10.719017 9.457106 9.310705 33 H 10.632950 11.581358 11.273062 10.015737 9.962203 21 22 23 24 25 21 H 0.000000 22 C 2.738785 0.000000 23 H 2.493797 1.095395 0.000000 24 H 3.720447 1.095611 1.772684 0.000000 25 H 3.180821 1.098541 1.765366 1.766803 0.000000 26 H 4.299950 2.739674 3.734535 2.515713 3.150696 27 H 4.963474 4.690699 5.525509 4.785799 5.116125 28 H 5.796046 6.306525 6.895884 6.476747 6.921001 29 O 8.190245 8.649061 9.259882 8.706188 9.261599 30 H 9.136704 9.553257 10.162637 9.561630 10.181633 31 H 12.233560 12.983473 13.528933 13.059637 13.605118 32 H 11.501336 12.605576 13.062568 12.820906 13.220592 33 H 12.134013 13.042418 13.621481 13.233279 13.552905 26 27 28 29 30 26 H 0.000000 27 H 2.468678 0.000000 28 H 4.494122 2.285648 0.000000 29 O 6.577949 4.308647 2.421103 0.000000 30 H 7.424942 5.205985 3.378438 0.975069 0.000000 31 H 10.950837 8.649571 6.693822 4.378378 3.555603 32 H 10.842691 8.493037 6.382084 4.425553 3.893240 33 H 11.051800 8.626473 6.779591 4.676668 4.088559 31 32 33 31 H 0.000000 32 H 1.787491 0.000000 33 H 1.782756 1.791160 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.928244 -0.956285 -0.418362 2 8 0 4.572899 -1.232695 -0.087888 3 6 0 3.703643 -0.170780 0.032594 4 6 0 2.346021 -0.546614 -0.013367 5 6 0 1.332664 0.425106 0.102776 6 6 0 1.717793 1.775132 0.274468 7 6 0 3.054903 2.136519 0.320161 8 6 0 4.061769 1.162666 0.199486 9 1 0 5.107745 1.449079 0.239418 10 1 0 3.334694 3.177573 0.452894 11 1 0 0.930309 2.515537 0.364758 12 6 0 -0.069907 0.024003 0.004358 13 7 0 -1.025203 0.861462 0.121011 14 6 0 -2.359809 0.415956 0.065932 15 6 0 -2.787811 -0.816402 0.603070 16 6 0 -4.133338 -1.183698 0.526769 17 6 0 -5.084697 -0.350523 -0.076376 18 6 0 -4.645714 0.879324 -0.603916 19 6 0 -3.313458 1.266627 -0.518637 20 1 0 -2.979447 2.222168 -0.911663 21 1 0 -5.366015 1.541928 -1.078449 22 6 0 -6.547458 -0.728494 -0.103608 23 1 0 -7.062360 -0.282274 -0.961310 24 1 0 -6.679321 -1.814832 -0.156974 25 1 0 -7.064633 -0.381342 0.801273 26 1 0 -4.448611 -2.129849 0.962628 27 1 0 -2.074125 -1.468215 1.098376 28 1 0 -0.249457 -1.038720 -0.209410 29 8 0 2.026734 -1.862475 -0.163349 30 1 0 2.866903 -2.340906 -0.289765 31 1 0 6.367098 -1.904489 -0.737513 32 1 0 5.997216 -0.228105 -1.235560 33 1 0 6.482291 -0.581639 0.452033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4195358 0.1478514 0.1360472 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.6205212981 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.63D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.023879 -0.000431 -0.001623 Ang= -2.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.809350298 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0096 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 0.000113567 -0.000463487 -0.000924878 2 8 -0.001540942 0.000719591 0.001519204 3 6 0.001869317 0.001683356 -0.001518826 4 6 0.003182754 -0.000685941 0.002587731 5 6 -0.002905523 0.004429693 -0.005757306 6 6 -0.001397811 -0.002850003 0.000273482 7 6 -0.000476111 -0.000768591 -0.000210469 8 6 -0.000619201 -0.000901619 0.001066671 9 1 0.000340254 -0.000071643 0.000116206 10 1 -0.000197492 -0.000056856 -0.000005201 11 1 -0.000213606 0.000010077 0.000143252 12 6 -0.008388385 -0.003063813 -0.004327637 13 7 0.008450807 0.000757430 0.007608287 14 6 -0.001851796 -0.002373004 -0.002700332 15 6 0.001369699 0.002543618 0.005184104 16 6 0.000361410 0.002188878 -0.002523363 17 6 0.001271603 0.003796317 0.000375969 18 6 -0.000842367 -0.004587429 -0.000415767 19 6 -0.000465678 -0.001253946 -0.001699326 20 1 -0.000183128 0.000065061 0.000195736 21 1 0.000328304 -0.000012546 0.000088430 22 6 -0.000625777 0.000170035 -0.000324702 23 1 -0.000095014 0.000005721 -0.000013852 24 1 0.000173739 -0.000099038 0.000172287 25 1 -0.000032485 -0.000234346 0.000163306 26 1 -0.000214474 0.000072526 0.000454474 27 1 0.000325424 0.000091531 -0.000094504 28 1 0.001376825 0.000537037 -0.000847879 29 8 -0.001058179 0.000629319 0.000445492 30 1 0.000991883 -0.000114854 0.000125641 31 1 0.000569100 -0.000313932 0.000059868 32 1 -0.000129516 -0.000172815 0.000198676 33 1 0.000512797 0.000323672 0.000585228 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450807 RMS 0.002129925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010319437 RMS 0.001237369 Search for a local minimum. Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 16 17 DE= -1.05D-03 DEPred=-1.13D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3910D+00 Trust test= 9.36D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00664 0.01444 0.01775 0.01943 Eigenvalues --- 0.02109 0.02501 0.02619 0.02645 0.02742 Eigenvalues --- 0.02780 0.02802 0.02826 0.02827 0.02833 Eigenvalues --- 0.02837 0.02840 0.02844 0.02856 0.02862 Eigenvalues --- 0.02875 0.02892 0.02894 0.02963 0.04035 Eigenvalues --- 0.04905 0.07039 0.07120 0.10149 0.10643 Eigenvalues --- 0.15403 0.15927 0.15984 0.15993 0.15999 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16025 0.16042 0.16058 0.16289 0.16594 Eigenvalues --- 0.18978 0.22067 0.22097 0.22539 0.23092 Eigenvalues --- 0.23427 0.24503 0.24937 0.24977 0.25013 Eigenvalues --- 0.25041 0.25277 0.25794 0.27671 0.31305 Eigenvalues --- 0.31996 0.32077 0.32139 0.32175 0.32196 Eigenvalues --- 0.32289 0.33191 0.33204 0.33224 0.33285 Eigenvalues --- 0.33321 0.33336 0.33412 0.33572 0.41553 Eigenvalues --- 0.44033 0.49697 0.49862 0.50124 0.50753 Eigenvalues --- 0.51028 0.52216 0.53449 0.53749 0.55027 Eigenvalues --- 0.56018 0.56187 0.56380 0.56589 0.57168 Eigenvalues --- 0.58325 0.69914 0.84375 RFO step: Lambda=-9.69104483D-04 EMin= 4.62072329D-03 Quartic linear search produced a step of -0.04488. Iteration 1 RMS(Cart)= 0.07633415 RMS(Int)= 0.00172395 Iteration 2 RMS(Cart)= 0.00364853 RMS(Int)= 0.00002152 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00002081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68752 -0.00079 -0.00016 0.00006 -0.00010 2.68741 R2 2.06451 -0.00040 -0.00003 -0.00064 -0.00067 2.06384 R3 2.07252 -0.00004 0.00005 0.00027 0.00032 2.07284 R4 2.07433 -0.00011 0.00001 -0.00037 -0.00035 2.07397 R5 2.60329 -0.00052 -0.00012 0.00003 -0.00009 2.60320 R6 2.66344 0.00024 0.00020 0.00021 0.00041 2.66385 R7 2.62814 -0.00178 -0.00001 -0.00259 -0.00262 2.62552 R8 2.66218 -0.00456 -0.00012 -0.00684 -0.00695 2.65523 R9 2.57442 -0.00032 -0.00003 -0.00083 -0.00086 2.57356 R10 2.67273 -0.00364 0.00002 -0.00598 -0.00594 2.66678 R11 2.76299 0.00199 0.00017 0.00298 0.00316 2.76615 R12 2.61886 -0.00100 0.00002 -0.00138 -0.00136 2.61750 R13 2.04971 -0.00006 -0.00003 0.00023 0.00020 2.04991 R14 2.65688 -0.00145 0.00010 -0.00225 -0.00216 2.65472 R15 2.05250 -0.00016 -0.00001 -0.00018 -0.00019 2.05231 R16 2.05076 -0.00019 -0.00001 -0.00013 -0.00014 2.05062 R17 2.41082 0.01032 -0.00043 0.01279 0.01236 2.42318 R18 2.07639 -0.00139 -0.00021 -0.00197 -0.00218 2.07421 R19 2.66088 -0.00115 0.00169 -0.01499 -0.01330 2.64758 R20 2.66606 -0.00431 -0.00047 -0.00291 -0.00338 2.66268 R21 2.65559 -0.00127 -0.00022 -0.00043 -0.00065 2.65495 R22 2.63965 -0.00277 0.00031 -0.00776 -0.00745 2.63220 R23 2.05236 -0.00004 -0.00002 0.00020 0.00018 2.05255 R24 2.64767 -0.00089 -0.00016 0.00152 0.00136 2.64903 R25 2.05674 -0.00010 -0.00001 0.00015 0.00014 2.05688 R26 2.66145 -0.00484 0.00012 -0.00963 -0.00951 2.65194 R27 2.85547 -0.00001 0.00013 -0.00137 -0.00124 2.85423 R28 2.62677 0.00043 0.00011 0.00166 0.00177 2.62854 R29 2.05543 0.00017 -0.00002 0.00067 0.00065 2.05608 R30 2.05198 0.00005 0.00001 0.00033 0.00034 2.05232 R31 2.07000 0.00001 -0.00001 -0.00002 -0.00003 2.06996 R32 2.07041 -0.00003 0.00000 0.00017 0.00017 2.07057 R33 2.07594 0.00004 -0.00001 0.00040 0.00039 2.07633 R34 1.84261 -0.00079 -0.00006 -0.00091 -0.00097 1.84165 A1 1.85669 -0.00032 -0.00003 -0.00043 -0.00046 1.85623 A2 1.94134 -0.00021 -0.00001 -0.00191 -0.00192 1.93942 A3 1.94239 -0.00039 0.00006 -0.00150 -0.00144 1.94095 A4 1.91063 0.00037 0.00002 0.00074 0.00075 1.91138 A5 1.90193 0.00054 0.00000 0.00431 0.00431 1.90624 A6 1.90973 0.00004 -0.00003 -0.00100 -0.00103 1.90870 A7 2.06218 -0.00072 0.00000 -0.00169 -0.00168 2.06050 A8 1.98165 -0.00020 -0.00004 0.00017 0.00013 1.98178 A9 2.19826 0.00025 0.00017 -0.00115 -0.00098 2.19728 A10 2.10322 -0.00005 -0.00013 0.00101 0.00088 2.10410 A11 2.10164 -0.00053 0.00005 -0.00271 -0.00264 2.09900 A12 2.07934 0.00039 0.00006 0.00121 0.00125 2.08059 A13 2.10219 0.00014 -0.00011 0.00154 0.00141 2.10359 A14 2.06296 0.00127 0.00009 0.00346 0.00349 2.06645 A15 2.08893 0.00057 0.00015 0.00082 0.00084 2.08977 A16 2.13086 -0.00183 -0.00028 -0.00349 -0.00390 2.12696 A17 2.11255 0.00002 -0.00011 -0.00012 -0.00020 2.11235 A18 2.05328 -0.00013 0.00023 -0.00244 -0.00223 2.05105 A19 2.11734 0.00011 -0.00011 0.00256 0.00244 2.11978 A20 2.10308 -0.00032 0.00006 -0.00116 -0.00110 2.10198 A21 2.09731 0.00026 0.00004 0.00053 0.00057 2.09788 A22 2.08279 0.00006 -0.00011 0.00064 0.00053 2.08332 A23 2.08290 -0.00039 0.00003 -0.00044 -0.00042 2.08248 A24 2.10094 0.00045 0.00021 -0.00039 -0.00017 2.10077 A25 2.09934 -0.00007 -0.00024 0.00082 0.00059 2.09993 A26 2.13185 -0.00109 -0.00032 -0.00208 -0.00245 2.12940 A27 2.02103 0.00030 0.00055 -0.00230 -0.00180 2.01923 A28 2.12979 0.00081 -0.00025 0.00497 0.00467 2.13446 A29 2.09263 0.00140 -0.00192 0.02115 0.01923 2.11186 A30 2.15199 0.00231 -0.00121 0.00810 0.00688 2.15887 A31 2.05777 -0.00071 0.00062 0.00180 0.00242 2.06019 A32 2.07290 -0.00161 0.00057 -0.01012 -0.00955 2.06334 A33 2.09568 0.00129 -0.00022 0.00677 0.00655 2.10224 A34 2.09269 -0.00077 0.00024 -0.00680 -0.00655 2.08613 A35 2.09450 -0.00052 -0.00001 -0.00008 -0.00009 2.09441 A36 2.11908 0.00049 -0.00014 0.00188 0.00174 2.12081 A37 2.07801 0.00014 0.00009 0.00052 0.00061 2.07861 A38 2.08593 -0.00063 0.00006 -0.00232 -0.00227 2.08367 A39 2.05882 -0.00078 0.00017 -0.00503 -0.00487 2.05395 A40 2.11335 0.00021 -0.00014 0.00138 0.00123 2.11458 A41 2.10995 0.00057 -0.00001 0.00405 0.00402 2.11398 A42 2.11656 -0.00009 -0.00005 0.00219 0.00214 2.11869 A43 2.08170 0.00000 0.00000 0.00147 0.00148 2.08318 A44 2.08488 0.00008 0.00005 -0.00367 -0.00361 2.08127 A45 2.10281 0.00069 -0.00034 0.00443 0.00409 2.10690 A46 2.06520 -0.00021 0.00048 -0.00149 -0.00101 2.06420 A47 2.11507 -0.00048 -0.00014 -0.00293 -0.00308 2.11200 A48 1.94685 -0.00017 -0.00003 -0.00082 -0.00085 1.94600 A49 1.94487 0.00029 0.00007 -0.00011 -0.00004 1.94483 A50 1.94104 0.00035 -0.00006 0.00411 0.00405 1.94509 A51 1.88515 -0.00012 -0.00006 -0.00110 -0.00116 1.88399 A52 1.87019 -0.00006 0.00006 -0.00028 -0.00022 1.86997 A53 1.87213 -0.00032 0.00002 -0.00198 -0.00196 1.87017 A54 1.86112 -0.00048 0.00008 -0.00351 -0.00343 1.85768 D1 -2.87043 -0.00083 -0.00389 -0.07932 -0.08321 -2.95365 D2 -0.79107 -0.00070 -0.00390 -0.07975 -0.08365 -0.87472 D3 1.34330 -0.00107 -0.00390 -0.08343 -0.08733 1.25597 D4 2.84823 0.00054 0.00403 0.07756 0.08160 2.92983 D5 -0.30458 0.00051 0.00421 0.08056 0.08476 -0.21982 D6 3.13642 -0.00007 0.00040 -0.00267 -0.00226 3.13416 D7 0.00175 -0.00021 0.00036 -0.00809 -0.00772 -0.00597 D8 0.00536 -0.00005 0.00023 -0.00547 -0.00522 0.00014 D9 -3.12930 -0.00018 0.00020 -0.01089 -0.01068 -3.13998 D10 -3.13152 0.00001 -0.00021 -0.00267 -0.00286 -3.13438 D11 0.00673 -0.00005 -0.00002 -0.00375 -0.00376 0.00297 D12 -0.00186 -0.00002 -0.00002 0.00052 0.00050 -0.00137 D13 3.13638 -0.00008 0.00017 -0.00057 -0.00040 3.13598 D14 -0.00738 0.00007 -0.00022 0.00693 0.00669 -0.00069 D15 3.10297 0.00041 -0.00116 0.03446 0.03335 3.13632 D16 3.12720 0.00021 -0.00018 0.01242 0.01222 3.13942 D17 -0.04564 0.00055 -0.00112 0.03995 0.03888 -0.00676 D18 -0.07904 0.00056 -0.00017 0.04507 0.04490 -0.03414 D19 3.06948 0.00043 -0.00021 0.03966 0.03945 3.10893 D20 0.00617 -0.00004 0.00001 -0.00364 -0.00363 0.00253 D21 -3.13965 -0.00002 0.00009 -0.00302 -0.00294 3.14060 D22 -3.10340 -0.00044 0.00095 -0.03196 -0.03098 -3.13438 D23 0.03398 -0.00042 0.00103 -0.03133 -0.03029 0.00369 D24 3.12436 -0.00029 0.00152 -0.00799 -0.00643 3.11793 D25 -0.05104 0.00036 0.00086 0.01174 0.01261 -0.03843 D26 -0.04973 0.00012 0.00056 0.02078 0.02132 -0.02841 D27 3.05805 0.00078 -0.00010 0.04051 0.04036 3.09841 D28 -0.00283 -0.00001 0.00020 -0.00119 -0.00099 -0.00382 D29 -3.14124 0.00000 0.00015 -0.00222 -0.00208 3.13987 D30 -3.14005 -0.00003 0.00011 -0.00182 -0.00170 3.14144 D31 0.00473 -0.00002 0.00007 -0.00286 -0.00279 0.00194 D32 0.00060 0.00005 -0.00019 0.00279 0.00260 0.00320 D33 -3.13765 0.00011 -0.00038 0.00388 0.00349 -3.13415 D34 3.13904 0.00003 -0.00014 0.00382 0.00367 -3.14047 D35 0.00079 0.00010 -0.00034 0.00491 0.00457 0.00536 D36 -3.10189 0.00009 0.00075 -0.01257 -0.01180 -3.11369 D37 0.07561 -0.00059 0.00143 -0.03337 -0.03196 0.04365 D38 0.63088 0.00033 0.01181 0.09323 0.10507 0.73595 D39 -2.54604 0.00006 0.01156 0.08563 0.09716 -2.44887 D40 3.12644 -0.00015 -0.00067 -0.00453 -0.00521 3.12123 D41 0.01173 -0.00006 -0.00153 0.00021 -0.00134 0.01039 D42 0.02046 0.00011 -0.00042 0.00290 0.00248 0.02294 D43 -3.09425 0.00019 -0.00128 0.00763 0.00635 -3.08790 D44 3.13897 0.00008 0.00051 0.00893 0.00942 -3.13480 D45 0.01228 0.00019 0.00049 0.00880 0.00926 0.02155 D46 -0.03630 -0.00009 0.00022 0.00206 0.00228 -0.03402 D47 3.12019 0.00001 0.00020 0.00193 0.00213 3.12232 D48 -0.00060 0.00002 0.00025 -0.00239 -0.00214 -0.00274 D49 -3.12227 -0.00026 -0.00049 -0.00669 -0.00717 -3.12945 D50 3.11409 -0.00007 0.00111 -0.00724 -0.00613 3.10795 D51 -0.00759 -0.00035 0.00038 -0.01154 -0.01117 -0.01876 D52 -0.00380 -0.00018 0.00013 -0.00313 -0.00302 -0.00683 D53 -3.09638 -0.00041 -0.00030 -0.01256 -0.01285 -3.10923 D54 3.11778 0.00012 0.00086 0.00122 0.00206 3.11984 D55 0.02521 -0.00011 0.00044 -0.00821 -0.00776 0.01744 D56 -0.01219 0.00020 -0.00033 0.00817 0.00784 -0.00435 D57 3.13973 0.00013 -0.00059 0.00817 0.00757 -3.13589 D58 3.08049 0.00041 0.00009 0.01750 0.01758 3.09807 D59 -0.05078 0.00035 -0.00017 0.01750 0.01731 -0.03347 D60 -2.66798 0.00016 -0.00261 0.01246 0.00986 -2.65812 D61 -0.55953 0.00008 -0.00266 0.01041 0.00777 -0.55176 D62 1.52840 0.00011 -0.00263 0.01059 0.00798 1.53638 D63 0.52407 -0.00004 -0.00305 0.00301 -0.00005 0.52402 D64 2.63252 -0.00011 -0.00310 0.00096 -0.00215 2.63037 D65 -1.56273 -0.00009 -0.00307 0.00114 -0.00194 -1.56467 D66 0.03266 -0.00004 0.00014 -0.00755 -0.00742 0.02523 D67 -3.12427 -0.00014 0.00017 -0.00740 -0.00725 -3.13151 D68 -3.11927 0.00003 0.00041 -0.00752 -0.00713 -3.12640 D69 0.00699 -0.00007 0.00043 -0.00737 -0.00695 0.00004 Item Value Threshold Converged? Maximum Force 0.010319 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.281968 0.001800 NO RMS Displacement 0.075841 0.001200 NO Predicted change in Energy=-5.160765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310058 0.691615 -0.149750 2 8 0 0.135670 -0.262633 0.805842 3 6 0 1.202817 0.074545 1.609066 4 6 0 1.395107 -0.809118 2.690399 5 6 0 2.450507 -0.602545 3.594684 6 6 0 3.303184 0.503105 3.389826 7 6 0 3.107052 1.368620 2.326352 8 6 0 2.051810 1.158506 1.423117 9 1 0 1.904077 1.833830 0.586667 10 1 0 3.770533 2.216285 2.182347 11 1 0 4.112622 0.649552 4.096990 12 6 0 2.635498 -1.523546 4.717269 13 7 0 3.598602 -1.391072 5.553424 14 6 0 3.775302 -2.304244 6.601185 15 6 0 3.639498 -3.698947 6.453770 16 6 0 3.854357 -4.547527 7.537248 17 6 0 4.212521 -4.049971 8.797891 18 6 0 4.357118 -2.660693 8.933447 19 6 0 4.158363 -1.803048 7.856539 20 1 0 4.281005 -0.729540 7.966185 21 1 0 4.639658 -2.245457 9.898619 22 6 0 4.483976 -4.979863 9.956727 23 1 0 4.270195 -4.497807 10.916815 24 1 0 3.874930 -5.888405 9.892135 25 1 0 5.536005 -5.295972 9.980227 26 1 0 3.754606 -5.622134 7.395833 27 1 0 3.393460 -4.112876 5.480182 28 1 0 1.889366 -2.323869 4.804139 29 8 0 0.547669 -1.863857 2.845541 30 1 0 -0.114030 -1.793003 2.133575 31 1 0 -1.261484 0.319170 -0.535540 32 1 0 -0.462049 1.673999 0.313938 33 1 0 0.403346 0.786825 -0.978300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422118 0.000000 3 C 2.400625 1.377556 0.000000 4 C 3.636789 2.331605 1.409651 0.000000 5 C 4.828701 3.640282 2.440873 1.405088 0.000000 6 C 5.061586 4.158903 2.786811 2.419067 1.411200 7 C 4.273881 3.715111 2.411481 2.793891 2.434175 8 C 2.875817 2.464195 1.389366 2.430803 2.824174 9 H 2.597952 2.751446 2.152242 3.416124 3.909306 10 H 4.941105 4.609992 3.392472 3.879926 3.418035 11 H 6.131612 5.242126 3.871352 3.389853 2.140720 12 C 6.105008 4.810229 3.777221 2.481367 1.463784 13 N 7.220900 5.983712 4.842084 3.659368 2.403447 14 C 8.440407 7.141506 6.098982 4.816117 3.699988 15 C 8.859035 7.482256 6.606649 5.248940 4.379016 16 C 10.192198 8.803452 7.971045 6.596633 5.751303 17 C 11.090385 9.738454 8.817548 7.466084 6.485584 18 C 10.748254 9.467274 8.430759 7.153844 6.031047 19 C 9.502147 8.262401 7.161811 5.942431 4.745671 20 H 9.432176 8.286876 7.108780 6.014038 4.740978 21 H 11.579975 10.339057 9.268818 8.034216 6.872492 22 C 12.541504 11.175810 10.295460 8.929488 7.985706 23 H 13.052881 11.715920 10.814315 9.462901 8.491051 24 H 12.714175 11.322195 10.550175 9.154981 8.344291 25 H 13.139410 11.775715 10.848747 9.508969 8.504335 26 H 10.645222 9.233034 8.511783 7.132564 6.430061 27 H 8.276190 6.876556 6.108924 4.763521 4.094715 28 H 6.202550 4.828097 4.053669 2.647010 2.177296 29 O 4.029628 2.625649 2.390709 1.361872 2.402689 30 H 3.380137 2.041386 2.344554 1.885624 3.182590 31 H 1.092136 2.022336 3.275967 4.328648 5.629138 32 H 1.096899 2.085613 2.647147 3.906720 4.942563 33 H 1.097499 2.087145 2.800171 4.121889 5.199365 6 7 8 9 10 6 C 0.000000 7 C 1.385122 0.000000 8 C 2.421452 1.404819 0.000000 9 H 3.403826 2.165657 1.085143 0.000000 10 H 2.147418 1.086038 2.156231 2.485181 0.000000 11 H 1.084766 2.159488 3.414026 4.313067 2.497506 12 C 2.513011 3.781994 4.287835 5.372971 4.658376 13 N 2.890732 4.274519 5.094344 6.159551 4.940317 14 C 4.291496 5.675447 6.463238 7.536549 6.321498 15 C 5.211343 6.557387 7.170988 8.249012 7.297410 16 C 6.558489 7.919135 8.555149 9.635138 8.627348 17 C 7.127731 8.512579 9.283543 10.362056 9.122868 18 C 6.469321 7.839116 8.735317 9.792184 8.349032 19 C 5.099137 6.461247 7.388998 8.435623 6.964331 20 H 4.839278 6.130919 7.165596 8.165656 6.510856 21 H 7.190629 8.529342 9.493053 10.527888 8.955634 22 C 8.636052 10.021067 10.789694 11.869301 10.617652 23 H 9.088443 10.467279 11.271442 12.345043 11.028129 24 H 9.135552 10.511666 11.167227 12.251893 11.186497 25 H 9.058044 10.435440 11.270493 12.339528 10.970771 26 H 7.332832 8.659654 9.195103 10.265505 9.413899 27 H 5.068039 6.330520 6.785814 7.843982 7.146760 28 H 3.462794 4.610495 4.856401 5.922309 5.570061 29 O 3.673094 4.155587 3.663387 4.540400 5.241587 30 H 4.304373 4.517565 3.729212 4.429401 5.582705 31 H 6.023166 5.326902 3.939384 3.684335 6.025542 32 H 5.000906 4.108716 2.795622 2.387148 4.658302 33 H 5.250722 4.309203 2.936390 2.407807 4.834355 11 12 13 14 15 11 H 0.000000 12 C 2.699814 0.000000 13 N 2.559210 1.282292 0.000000 14 C 3.887118 2.336190 1.401040 0.000000 15 C 4.968672 2.959023 2.477617 1.409031 0.000000 16 C 6.237924 4.310726 3.736868 2.432032 1.392902 17 C 6.647854 5.051860 4.239482 2.839760 2.438539 18 C 5.865902 4.693957 3.689423 2.430022 2.782400 19 C 4.489048 3.500322 2.405701 1.404937 2.414832 20 H 4.111072 3.727411 2.593205 2.144447 3.393568 21 H 6.505209 5.602160 4.549120 3.409345 3.870392 22 C 8.134171 6.543311 5.749121 4.349806 3.824212 23 H 8.545768 7.067732 6.234486 4.866343 4.577634 24 H 8.739856 6.882399 6.255140 4.866876 4.083076 25 H 8.484559 7.095270 6.212758 4.844423 4.310815 26 H 7.095391 5.022502 4.617434 3.411786 2.144616 27 H 5.011101 2.803778 2.730507 2.161851 1.086161 28 H 3.779439 1.097623 2.086391 2.605095 2.770394 29 O 4.537866 2.824572 4.106622 4.971561 5.093749 30 H 5.261716 3.782590 5.063650 5.945403 6.032054 31 H 7.102852 6.795151 7.976268 9.120547 9.434795 32 H 6.024001 6.261663 7.303133 8.562187 9.131745 33 H 6.287777 6.539100 7.590540 8.852875 9.264475 16 17 18 19 20 16 C 0.000000 17 C 1.401808 0.000000 18 C 2.400476 1.403345 0.000000 19 C 2.779664 2.436747 1.390966 0.000000 20 H 3.865623 3.423694 2.161189 1.086040 0.000000 21 H 3.390029 2.156459 1.088029 2.144169 2.482124 22 C 2.537167 1.510394 2.538060 3.822167 4.697733 23 H 3.405418 2.166501 2.704865 4.079157 4.786039 24 H 2.709957 2.165913 3.401429 4.573196 5.521600 25 H 3.058800 2.168421 3.070866 4.313753 5.146230 26 H 1.088452 2.155725 3.390783 3.867904 4.953773 27 H 2.152409 3.417895 3.868140 3.401096 4.291259 28 H 4.034319 4.932193 4.822285 3.838848 4.273214 29 O 6.336275 7.323981 7.225610 6.176642 6.437815 30 H 7.248116 8.259906 8.184272 7.141832 7.380150 31 H 10.725040 11.669064 11.406577 10.213009 10.202858 32 H 10.464939 11.251350 10.784705 9.504152 9.318286 33 H 10.624469 11.553281 11.214295 9.942936 9.866074 21 22 23 24 25 21 H 0.000000 22 C 2.739450 0.000000 23 H 2.499261 1.095377 0.000000 24 H 3.722354 1.095700 1.771996 0.000000 25 H 3.180525 1.098745 1.765373 1.765760 0.000000 26 H 4.295253 2.739101 3.731925 2.513344 3.155766 27 H 4.956092 4.688320 5.520309 4.780130 5.122560 28 H 5.789990 6.351021 6.910801 6.521969 6.994517 29 O 8.163082 8.704768 9.270402 8.770526 9.357706 30 H 9.115820 9.617663 10.182470 9.637394 10.284145 31 H 12.258567 13.083491 13.599970 13.177752 13.722866 32 H 11.543642 12.716935 13.149385 12.951494 13.341450 33 H 12.060201 13.018489 13.578425 13.220323 13.543778 26 27 28 29 30 26 H 0.000000 27 H 2.465360 0.000000 28 H 4.590702 2.433080 0.000000 29 O 6.716714 4.483074 2.418236 0.000000 30 H 7.570994 5.374391 3.380433 0.974557 0.000000 31 H 11.107067 8.803434 6.739858 4.412522 3.591950 32 H 11.007587 8.662734 6.455541 4.465979 3.930941 33 H 11.064890 8.640593 6.732107 4.654965 4.075163 31 32 33 31 H 0.000000 32 H 1.787812 0.000000 33 H 1.785048 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.967632 -0.909847 -0.332226 2 8 0 4.593616 -1.214310 -0.127765 3 6 0 3.711475 -0.165591 0.012503 4 6 0 2.358429 -0.554065 -0.061472 5 6 0 1.338525 0.403028 0.072845 6 6 0 1.705087 1.749563 0.282516 7 6 0 3.036679 2.124527 0.351990 8 6 0 4.054051 1.164982 0.218790 9 1 0 5.096557 1.459806 0.280417 10 1 0 3.303588 3.164992 0.512215 11 1 0 0.906306 2.476549 0.383297 12 6 0 -0.062546 -0.012159 -0.012495 13 7 0 -1.027807 0.819990 0.129178 14 6 0 -2.361451 0.393930 0.076457 15 6 0 -2.830998 -0.782977 0.692724 16 6 0 -4.177835 -1.130165 0.617441 17 6 0 -5.104242 -0.328353 -0.063685 18 6 0 -4.630685 0.848014 -0.664753 19 6 0 -3.290825 1.213207 -0.586035 20 1 0 -2.932806 2.129757 -1.045644 21 1 0 -5.327253 1.493372 -1.195896 22 6 0 -6.569904 -0.690843 -0.105204 23 1 0 -7.053626 -0.304097 -1.008693 24 1 0 -6.714513 -1.776739 -0.083328 25 1 0 -7.111253 -0.274444 0.755490 26 1 0 -4.518729 -2.038277 1.111255 27 1 0 -2.140088 -1.405923 1.253372 28 1 0 -0.231648 -1.076737 -0.219508 29 8 0 2.053726 -1.866088 -0.262584 30 1 0 2.902825 -2.335236 -0.355815 31 1 0 6.452518 -1.848205 -0.609951 32 1 0 6.094505 -0.178745 -1.140050 33 1 0 6.429183 -0.522332 0.585002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4418118 0.1466493 0.1356624 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.1356526414 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.60D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003347 0.000617 -0.000171 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.809771120 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0095 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 0.000414695 -0.000729858 -0.000077658 2 8 -0.001202901 0.000694796 0.001056249 3 6 0.000505572 0.001129257 -0.001773931 4 6 0.001482638 -0.000252597 0.001554111 5 6 -0.000748755 0.001428000 -0.003238815 6 6 -0.000174979 -0.000888456 0.000564320 7 6 0.000195510 -0.000040240 0.000291489 8 6 -0.000496128 -0.000381822 0.000198312 9 1 0.000418750 0.000012712 0.000381327 10 1 -0.000090480 -0.000052812 -0.000067908 11 1 -0.000042439 0.000098990 -0.000175835 12 6 -0.000778873 -0.003223211 0.001011200 13 7 0.000502244 0.004364047 -0.000670803 14 6 -0.000919662 -0.004511677 0.000994250 15 6 -0.000442993 0.002743786 0.000077046 16 6 0.000779176 -0.000101233 0.000409326 17 6 0.000186399 0.000909050 -0.000968464 18 6 -0.000390393 -0.000647093 0.000113294 19 6 0.000491418 0.000064640 -0.000935224 20 1 0.000086313 -0.000011913 0.000269276 21 1 -0.000076275 -0.000011036 0.000074969 22 6 -0.000194097 -0.000268457 -0.000012323 23 1 -0.000043680 0.000025003 0.000020352 24 1 0.000105940 0.000008554 0.000084534 25 1 -0.000043906 -0.000030341 0.000027267 26 1 -0.000173948 0.000087225 0.000212005 27 1 -0.000296690 0.000055945 -0.000312302 28 1 0.000950231 -0.000097985 0.000641830 29 8 -0.000610160 0.000245447 -0.000459926 30 1 0.000113945 -0.000430625 0.000297765 31 1 0.000546435 -0.000361919 0.000153727 32 1 -0.000227391 -0.000024539 0.000069009 33 1 0.000174485 0.000198359 0.000191531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511677 RMS 0.000992998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713736 RMS 0.000660535 Search for a local minimum. Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 15 16 17 18 DE= -4.21D-04 DEPred=-5.16D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 8.4853D-01 8.0072D-01 Trust test= 8.15D-01 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00696 0.01224 0.01777 0.01938 Eigenvalues --- 0.02152 0.02610 0.02621 0.02652 0.02740 Eigenvalues --- 0.02792 0.02802 0.02825 0.02830 0.02835 Eigenvalues --- 0.02838 0.02840 0.02853 0.02857 0.02867 Eigenvalues --- 0.02875 0.02893 0.02938 0.02983 0.03983 Eigenvalues --- 0.04992 0.07043 0.07092 0.10180 0.10651 Eigenvalues --- 0.15772 0.15919 0.15985 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16021 0.16052 0.16099 0.16256 0.16614 Eigenvalues --- 0.22018 0.22060 0.22311 0.22531 0.23203 Eigenvalues --- 0.23439 0.24446 0.24935 0.25002 0.25012 Eigenvalues --- 0.25032 0.25276 0.25738 0.31252 0.31314 Eigenvalues --- 0.31996 0.32103 0.32158 0.32189 0.32261 Eigenvalues --- 0.32351 0.33191 0.33204 0.33273 0.33280 Eigenvalues --- 0.33315 0.33361 0.33441 0.33799 0.42089 Eigenvalues --- 0.45210 0.49739 0.49851 0.50125 0.50803 Eigenvalues --- 0.50956 0.52373 0.53466 0.53707 0.54897 Eigenvalues --- 0.55726 0.56049 0.56287 0.56555 0.57117 Eigenvalues --- 0.58273 0.68606 0.81207 RFO step: Lambda=-2.37014803D-04 EMin= 4.75963556D-03 Quartic linear search produced a step of -0.11554. Iteration 1 RMS(Cart)= 0.02707635 RMS(Int)= 0.00022269 Iteration 2 RMS(Cart)= 0.00036369 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68741 -0.00113 0.00001 -0.00124 -0.00123 2.68619 R2 2.06384 -0.00041 0.00008 -0.00074 -0.00066 2.06318 R3 2.07284 0.00004 -0.00004 0.00023 0.00020 2.07303 R4 2.07397 -0.00002 0.00004 -0.00009 -0.00005 2.07392 R5 2.60320 -0.00053 0.00001 -0.00053 -0.00052 2.60268 R6 2.66385 0.00035 -0.00005 0.00088 0.00083 2.66469 R7 2.62552 -0.00031 0.00030 -0.00018 0.00013 2.62565 R8 2.65523 -0.00179 0.00080 -0.00192 -0.00112 2.65411 R9 2.57356 0.00043 0.00010 0.00036 0.00046 2.57402 R10 2.66678 -0.00096 0.00069 -0.00100 -0.00031 2.66647 R11 2.76615 0.00117 -0.00036 0.00095 0.00059 2.76674 R12 2.61750 -0.00043 0.00016 -0.00003 0.00013 2.61763 R13 2.04991 -0.00013 -0.00002 -0.00034 -0.00036 2.04955 R14 2.65472 -0.00008 0.00025 0.00018 0.00043 2.65515 R15 2.05231 -0.00009 0.00002 -0.00020 -0.00017 2.05214 R16 2.05062 -0.00034 0.00002 -0.00051 -0.00049 2.05013 R17 2.42318 -0.00044 -0.00143 0.00231 0.00089 2.42407 R18 2.07421 -0.00052 0.00025 -0.00122 -0.00097 2.07324 R19 2.64758 0.00102 0.00154 0.00392 0.00545 2.65303 R20 2.66268 -0.00260 0.00039 -0.00272 -0.00233 2.66036 R21 2.65495 -0.00042 0.00007 0.00028 0.00035 2.65530 R22 2.63220 0.00006 0.00086 -0.00006 0.00080 2.63301 R23 2.05255 0.00033 -0.00002 0.00029 0.00027 2.05281 R24 2.64903 -0.00072 -0.00016 -0.00019 -0.00035 2.64869 R25 2.05688 -0.00010 -0.00002 -0.00018 -0.00019 2.05668 R26 2.65194 -0.00074 0.00110 -0.00105 0.00005 2.65199 R27 2.85423 0.00022 0.00014 0.00027 0.00042 2.85465 R28 2.62854 -0.00005 -0.00020 0.00033 0.00013 2.62867 R29 2.05608 0.00004 -0.00007 0.00001 -0.00006 2.05601 R30 2.05232 0.00003 -0.00004 0.00000 -0.00004 2.05228 R31 2.06996 0.00004 0.00000 0.00000 0.00000 2.06996 R32 2.07057 -0.00007 -0.00002 -0.00022 -0.00024 2.07033 R33 2.07633 -0.00003 -0.00004 -0.00003 -0.00007 2.07626 R34 1.84165 -0.00033 0.00011 -0.00037 -0.00026 1.84138 A1 1.85623 -0.00064 0.00005 -0.00182 -0.00176 1.85447 A2 1.93942 0.00012 0.00022 -0.00001 0.00021 1.93963 A3 1.94095 0.00002 0.00017 0.00054 0.00071 1.94166 A4 1.91138 0.00025 -0.00009 0.00102 0.00094 1.91232 A5 1.90624 0.00020 -0.00050 0.00065 0.00015 1.90639 A6 1.90870 0.00004 0.00012 -0.00038 -0.00026 1.90844 A7 2.06050 0.00031 0.00019 0.00027 0.00046 2.06096 A8 1.98178 -0.00117 -0.00001 -0.00211 -0.00212 1.97966 A9 2.19728 0.00136 0.00011 0.00232 0.00244 2.19971 A10 2.10410 -0.00018 -0.00010 -0.00021 -0.00032 2.10378 A11 2.09900 -0.00020 0.00030 -0.00038 -0.00008 2.09892 A12 2.08059 0.00005 -0.00014 0.00033 0.00019 2.08078 A13 2.10359 0.00015 -0.00016 0.00005 -0.00011 2.10348 A14 2.06645 0.00071 -0.00040 0.00114 0.00074 2.06719 A15 2.08977 0.00037 -0.00010 0.00105 0.00097 2.09074 A16 2.12696 -0.00109 0.00045 -0.00217 -0.00170 2.12525 A17 2.11235 -0.00014 0.00002 -0.00043 -0.00041 2.11195 A18 2.05105 0.00023 0.00026 0.00013 0.00039 2.05144 A19 2.11978 -0.00009 -0.00028 0.00030 0.00002 2.11980 A20 2.10198 -0.00012 0.00013 -0.00005 0.00007 2.10205 A21 2.09788 0.00015 -0.00007 0.00029 0.00023 2.09810 A22 2.08332 -0.00003 -0.00006 -0.00024 -0.00030 2.08303 A23 2.08248 -0.00007 0.00005 -0.00006 -0.00001 2.08247 A24 2.10077 0.00049 0.00002 0.00120 0.00122 2.10199 A25 2.09993 -0.00043 -0.00007 -0.00114 -0.00121 2.09872 A26 2.12940 -0.00071 0.00028 -0.00248 -0.00219 2.12720 A27 2.01923 0.00140 0.00021 0.00355 0.00376 2.02299 A28 2.13446 -0.00068 -0.00054 -0.00105 -0.00159 2.13287 A29 2.11186 -0.00571 -0.00222 -0.00274 -0.00496 2.10689 A30 2.15887 -0.00131 -0.00079 0.00032 -0.00048 2.15839 A31 2.06019 0.00062 -0.00028 -0.00041 -0.00069 2.05950 A32 2.06334 0.00069 0.00110 0.00003 0.00113 2.06448 A33 2.10224 -0.00006 -0.00076 0.00062 -0.00014 2.10210 A34 2.08613 -0.00016 0.00076 0.00003 0.00079 2.08692 A35 2.09441 0.00021 0.00001 -0.00070 -0.00069 2.09372 A36 2.12081 -0.00015 -0.00020 -0.00045 -0.00065 2.12016 A37 2.07861 0.00023 -0.00007 0.00093 0.00086 2.07947 A38 2.08367 -0.00008 0.00026 -0.00042 -0.00016 2.08350 A39 2.05395 0.00017 0.00056 0.00021 0.00078 2.05473 A40 2.11458 -0.00021 -0.00014 -0.00052 -0.00066 2.11391 A41 2.11398 0.00005 -0.00046 0.00046 0.00000 2.11397 A42 2.11869 -0.00025 -0.00025 -0.00027 -0.00051 2.11818 A43 2.08318 0.00009 -0.00017 0.00049 0.00032 2.08350 A44 2.08127 0.00016 0.00042 -0.00023 0.00019 2.08145 A45 2.10690 -0.00040 -0.00047 -0.00024 -0.00071 2.10618 A46 2.06420 0.00049 0.00012 0.00095 0.00106 2.06526 A47 2.11200 -0.00009 0.00036 -0.00074 -0.00039 2.11161 A48 1.94600 -0.00007 0.00010 -0.00058 -0.00048 1.94552 A49 1.94483 0.00016 0.00000 0.00001 0.00001 1.94484 A50 1.94509 0.00005 -0.00047 0.00117 0.00070 1.94579 A51 1.88399 -0.00005 0.00013 -0.00015 -0.00002 1.88397 A52 1.86997 0.00000 0.00003 -0.00005 -0.00003 1.86995 A53 1.87017 -0.00010 0.00023 -0.00042 -0.00020 1.86997 A54 1.85768 0.00075 0.00040 0.00186 0.00226 1.85994 D1 -2.95365 -0.00061 0.00961 -0.03952 -0.02991 -2.98355 D2 -0.87472 -0.00063 0.00966 -0.03939 -0.02973 -0.90445 D3 1.25597 -0.00048 0.01009 -0.03951 -0.02942 1.22655 D4 2.92983 0.00040 -0.00943 0.02684 0.01741 2.94724 D5 -0.21982 0.00034 -0.00979 0.02688 0.01709 -0.20273 D6 3.13416 -0.00003 0.00026 -0.00131 -0.00105 3.13311 D7 -0.00597 -0.00008 0.00089 -0.00338 -0.00249 -0.00845 D8 0.00014 0.00002 0.00060 -0.00136 -0.00076 -0.00062 D9 -3.13998 -0.00003 0.00123 -0.00343 -0.00220 3.14100 D10 -3.13438 0.00004 0.00033 -0.00008 0.00025 -3.13414 D11 0.00297 0.00002 0.00043 -0.00023 0.00021 0.00317 D12 -0.00137 -0.00003 -0.00006 -0.00004 -0.00010 -0.00147 D13 3.13598 -0.00005 0.00005 -0.00019 -0.00014 3.13584 D14 -0.00069 0.00000 -0.00077 0.00190 0.00113 0.00044 D15 3.13632 -0.00007 -0.00385 0.00735 0.00350 3.13982 D16 3.13942 0.00006 -0.00141 0.00400 0.00259 -3.14118 D17 -0.00676 -0.00002 -0.00449 0.00945 0.00495 -0.00180 D18 -0.03414 0.00013 -0.00519 0.01321 0.00802 -0.02612 D19 3.10893 0.00008 -0.00456 0.01114 0.00658 3.11551 D20 0.00253 -0.00002 0.00042 -0.00108 -0.00066 0.00187 D21 3.14060 -0.00001 0.00034 -0.00053 -0.00019 3.14041 D22 -3.13438 0.00005 0.00358 -0.00667 -0.00309 -3.13746 D23 0.00369 0.00007 0.00350 -0.00611 -0.00261 0.00108 D24 3.11793 0.00018 0.00074 0.00553 0.00627 3.12420 D25 -0.03843 0.00037 -0.00146 0.00649 0.00503 -0.03340 D26 -0.02841 0.00011 -0.00246 0.01119 0.00872 -0.01968 D27 3.09841 0.00030 -0.00466 0.01214 0.00748 3.10590 D28 -0.00382 0.00002 0.00011 -0.00030 -0.00019 -0.00401 D29 3.13987 0.00003 0.00024 -0.00007 0.00017 3.14004 D30 3.14144 0.00000 0.00020 -0.00088 -0.00068 3.14076 D31 0.00194 0.00001 0.00032 -0.00065 -0.00032 0.00161 D32 0.00320 0.00001 -0.00030 0.00087 0.00058 0.00377 D33 -3.13415 0.00002 -0.00040 0.00101 0.00061 -3.13354 D34 -3.14047 -0.00001 -0.00042 0.00065 0.00022 -3.14025 D35 0.00536 0.00001 -0.00053 0.00079 0.00026 0.00562 D36 -3.11369 0.00045 0.00136 0.00571 0.00708 -3.10661 D37 0.04365 0.00023 0.00369 0.00466 0.00835 0.05200 D38 0.73595 -0.00120 -0.01214 -0.03063 -0.04277 0.69318 D39 -2.44887 -0.00115 -0.01123 -0.03243 -0.04365 -2.49252 D40 3.12123 -0.00004 0.00060 -0.00048 0.00012 3.12135 D41 0.01039 -0.00009 0.00015 0.00119 0.00134 0.01173 D42 0.02294 -0.00009 -0.00029 0.00133 0.00104 0.02398 D43 -3.08790 -0.00014 -0.00073 0.00300 0.00227 -3.08563 D44 -3.13480 -0.00008 -0.00109 -0.00160 -0.00268 -3.13748 D45 0.02155 0.00003 -0.00107 0.00090 -0.00017 0.02138 D46 -0.03402 -0.00009 -0.00026 -0.00329 -0.00355 -0.03757 D47 3.12232 0.00002 -0.00025 -0.00079 -0.00104 3.12128 D48 -0.00274 0.00019 0.00025 0.00163 0.00188 -0.00086 D49 -3.12945 -0.00010 0.00083 -0.00238 -0.00156 -3.13101 D50 3.10795 0.00023 0.00071 -0.00003 0.00068 3.10863 D51 -0.01876 -0.00006 0.00129 -0.00405 -0.00276 -0.02152 D52 -0.00683 -0.00010 0.00035 -0.00258 -0.00223 -0.00906 D53 -3.10923 -0.00023 0.00148 -0.00704 -0.00556 -3.11478 D54 3.11984 0.00019 -0.00024 0.00146 0.00122 3.12106 D55 0.01744 0.00007 0.00090 -0.00300 -0.00211 0.01534 D56 -0.00435 -0.00008 -0.00091 0.00059 -0.00032 -0.00466 D57 -3.13589 -0.00005 -0.00087 0.00164 0.00076 -3.13512 D58 3.09807 0.00004 -0.00203 0.00502 0.00299 3.10106 D59 -0.03347 0.00007 -0.00200 0.00607 0.00407 -0.02940 D60 -2.65812 0.00007 -0.00114 0.00463 0.00349 -2.65463 D61 -0.55176 0.00007 -0.00090 0.00404 0.00314 -0.54862 D62 1.53638 0.00009 -0.00092 0.00430 0.00338 1.53976 D63 0.52402 -0.00006 0.00001 0.00003 0.00003 0.52405 D64 2.63037 -0.00006 0.00025 -0.00056 -0.00031 2.63006 D65 -1.56467 -0.00005 0.00022 -0.00031 -0.00008 -1.56475 D66 0.02523 0.00016 0.00086 0.00236 0.00321 0.02845 D67 -3.13151 0.00006 0.00084 -0.00019 0.00065 -3.13087 D68 -3.12640 0.00014 0.00082 0.00131 0.00214 -3.12426 D69 0.00004 0.00003 0.00080 -0.00124 -0.00043 -0.00040 Item Value Threshold Converged? Maximum Force 0.005714 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.109832 0.001800 NO RMS Displacement 0.027074 0.001200 NO Predicted change in Energy=-1.269040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295387 0.671027 -0.168287 2 8 0 0.139030 -0.269180 0.805298 3 6 0 1.200590 0.076298 1.611919 4 6 0 1.391937 -0.805927 2.695166 5 6 0 2.441928 -0.594007 3.603581 6 6 0 3.290213 0.515630 3.403235 7 6 0 3.095014 1.379978 2.338551 8 6 0 2.045375 1.164270 1.429772 9 1 0 1.899883 1.838941 0.592742 10 1 0 3.754822 2.230865 2.197402 11 1 0 4.095483 0.666011 4.114030 12 6 0 2.629813 -1.515187 4.725945 13 7 0 3.586336 -1.370499 5.568326 14 6 0 3.768767 -2.292214 6.611477 15 6 0 3.606478 -3.682582 6.461688 16 6 0 3.828313 -4.539215 7.537946 17 6 0 4.217500 -4.051795 8.793138 18 6 0 4.388882 -2.665753 8.930879 19 6 0 4.186264 -1.801266 7.860092 20 1 0 4.330226 -0.730555 7.970938 21 1 0 4.696499 -2.258923 9.891917 22 6 0 4.489142 -4.990405 9.945170 23 1 0 4.297828 -4.507406 10.909516 24 1 0 3.862923 -5.887470 9.886853 25 1 0 5.535383 -5.325780 9.952911 26 1 0 3.706345 -5.611345 7.395937 27 1 0 3.335339 -4.089247 5.491554 28 1 0 1.894323 -2.324925 4.809810 29 8 0 0.547385 -1.863546 2.848558 30 1 0 -0.108544 -1.801714 2.130627 31 1 0 -1.228817 0.278768 -0.576749 32 1 0 -0.476644 1.653784 0.284206 33 1 0 0.438604 0.773296 -0.977759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421469 0.000000 3 C 2.400163 1.377281 0.000000 4 C 3.637007 2.330124 1.410092 0.000000 5 C 4.829098 3.638577 2.440686 1.404496 0.000000 6 C 5.063244 4.158745 2.787176 2.418951 1.411035 7 C 4.275706 3.715969 2.411724 2.793890 2.433812 8 C 2.876846 2.465542 1.389432 2.431025 2.823870 9 H 2.600461 2.754988 2.152822 3.416654 3.908735 10 H 4.943052 4.611088 3.392499 3.879832 3.417738 11 H 6.133351 5.241737 3.871527 3.389533 2.140666 12 C 6.106540 4.809159 3.777918 2.481824 1.464095 13 N 7.221102 5.981911 4.841297 3.659122 2.402671 14 C 8.441761 7.139984 6.099259 4.816208 3.700249 15 C 8.839402 7.461184 6.590731 5.231254 4.366263 16 C 10.175340 8.784791 7.957744 6.582240 5.741598 17 C 11.089559 9.733842 8.815486 7.463560 6.483861 18 C 10.764352 9.477862 8.441044 7.164129 6.038448 19 C 9.521150 8.276323 7.174898 5.956125 4.755846 20 H 9.466134 8.314168 7.133215 6.039287 4.760055 21 H 11.606516 10.358390 9.286172 8.051369 6.884635 22 C 12.538960 11.169185 10.292187 8.925529 7.983429 23 H 13.062599 11.719786 10.818897 9.466821 8.493276 24 H 12.704773 11.309607 10.541778 9.145940 8.337834 25 H 13.130050 11.763021 10.841819 9.501162 8.501361 26 H 10.616004 9.203314 8.490168 7.109555 6.415169 27 H 8.238700 6.838882 6.079514 4.730411 4.071772 28 H 6.209025 4.831486 4.058773 2.651691 2.179664 29 O 4.029352 2.623675 2.391432 1.362114 2.402307 30 H 3.381474 2.041189 2.347301 1.887257 3.183246 31 H 1.091788 2.020225 3.276169 4.330167 5.631276 32 H 1.097003 2.085277 2.657893 3.918482 4.958717 33 H 1.097473 2.087054 2.787985 4.110130 5.183773 6 7 8 9 10 6 C 0.000000 7 C 1.385191 0.000000 8 C 2.421758 1.405044 0.000000 9 H 3.403387 2.164910 1.084882 0.000000 10 H 2.147540 1.085946 2.156174 2.483815 0.000000 11 H 1.084576 2.159401 3.414154 4.312296 2.497655 12 C 2.511952 3.781275 4.287869 5.372741 4.657475 13 N 2.886657 4.270593 5.091880 6.156384 4.935720 14 C 4.290200 5.674225 6.462773 7.535539 6.320007 15 C 5.203762 6.549151 7.158855 8.236760 7.292119 16 C 6.552621 7.912539 8.545081 9.624738 8.623270 17 C 7.125467 8.510336 9.281413 10.359470 9.120834 18 C 6.471716 7.842246 8.742294 9.798567 8.349767 19 C 5.102401 6.465181 7.397759 8.443520 6.964932 20 H 4.847526 6.140349 7.183158 8.182094 6.514201 21 H 7.195747 8.535789 9.505504 10.539839 8.958264 22 C 8.634278 10.019282 10.787215 11.866429 10.616678 23 H 9.087928 10.467545 11.274174 12.347554 11.027243 24 H 9.130443 10.506300 11.160320 12.244650 11.182428 25 H 9.058759 10.435568 11.266979 12.335431 10.973659 26 H 7.324934 8.650403 9.179483 10.249563 9.408899 27 H 5.056481 6.317563 6.764726 7.823191 7.139413 28 H 3.463482 4.612492 4.860242 5.926337 5.571476 29 O 3.673043 4.155835 3.663960 4.541626 5.241742 30 H 4.305945 4.519865 3.731974 4.433198 5.584957 31 H 6.026443 5.329836 3.940885 3.686545 6.028537 32 H 5.021249 4.129412 2.812921 2.403613 4.679599 33 H 5.233658 4.292142 2.920750 2.395289 4.816997 11 12 13 14 15 11 H 0.000000 12 C 2.698194 0.000000 13 N 2.553738 1.282761 0.000000 14 C 3.885239 2.335855 1.403925 0.000000 15 C 4.965973 2.943515 2.478756 1.407799 0.000000 16 C 6.236101 4.299825 3.738812 2.431235 1.393327 17 C 6.645798 5.049474 4.241124 2.838509 2.438303 18 C 5.864194 4.701020 3.691683 2.429753 2.782624 19 C 4.486500 3.511020 2.407835 1.405124 2.414754 20 H 4.108678 3.746602 2.595274 2.145262 3.393540 21 H 6.503878 5.613519 4.551395 3.409264 3.870584 22 C 8.133400 6.540225 5.751134 4.348871 3.824152 23 H 8.543057 7.069102 6.234960 4.864167 4.576185 24 H 8.736572 6.875492 6.255334 4.864444 4.081550 25 H 8.489253 7.091131 6.218330 4.846508 4.313863 26 H 7.094191 5.006625 4.619453 3.411144 2.145442 27 H 5.008779 2.776636 2.731388 2.161345 1.086302 28 H 3.778216 1.097112 2.085470 2.600118 2.739236 29 O 4.537519 2.825322 4.107974 4.971983 5.071652 30 H 5.262832 3.783698 5.065161 5.945767 6.008090 31 H 7.106443 6.798961 7.979206 9.124494 9.413394 32 H 6.045460 6.278654 7.319563 8.580721 9.127430 33 H 6.269816 6.524630 7.573328 8.836506 9.232315 16 17 18 19 20 16 C 0.000000 17 C 1.401624 0.000000 18 C 2.400908 1.403373 0.000000 19 C 2.779977 2.436479 1.391034 0.000000 20 H 3.865914 3.423355 2.161000 1.086018 0.000000 21 H 3.390377 2.156652 1.087995 2.144318 2.481980 22 C 2.536729 1.510614 2.538275 3.822288 4.697783 23 H 3.404254 2.166354 2.704622 4.078557 4.785489 24 H 2.708570 2.166019 3.401467 4.572677 5.521130 25 H 3.060201 2.169085 3.071605 4.315346 5.147496 26 H 1.088350 2.155376 3.390931 3.868134 4.953985 27 H 2.152490 3.417611 3.868493 3.401309 4.291615 28 H 4.010751 4.924036 4.829306 3.851161 4.297484 29 O 6.317757 7.320943 7.238457 6.193610 6.467792 30 H 7.227160 8.256305 8.198587 7.160457 7.413453 31 H 10.706811 11.670944 11.429074 10.238650 10.246202 32 H 10.464350 11.269008 10.821122 9.543277 9.374269 33 H 10.593872 11.533949 11.207714 9.938860 9.873473 21 22 23 24 25 21 H 0.000000 22 C 2.739858 0.000000 23 H 2.500025 1.095378 0.000000 24 H 3.723067 1.095572 1.771880 0.000000 25 H 3.180104 1.098708 1.765325 1.765498 0.000000 26 H 4.295236 2.738051 3.730117 2.511060 3.156746 27 H 4.956413 4.688074 5.518655 4.778138 5.125711 28 H 5.803823 6.341119 6.909883 6.507187 6.979538 29 O 8.184154 8.699229 9.275498 8.759130 9.345535 30 H 9.139753 9.611115 10.188512 9.624188 10.269425 31 H 12.293991 13.083196 13.615637 13.169483 13.712736 32 H 11.592186 12.733361 13.177749 12.958132 13.354499 33 H 12.061255 12.997595 13.567857 13.195892 13.515008 26 27 28 29 30 26 H 0.000000 27 H 2.465989 0.000000 28 H 4.557635 2.377843 0.000000 29 O 6.686081 4.439804 2.423555 0.000000 30 H 7.535924 5.328130 3.385741 0.974418 0.000000 31 H 11.073075 8.759874 6.748943 4.413291 3.593509 32 H 10.993462 8.638871 6.475546 4.471705 3.935128 33 H 11.025451 8.595778 6.724139 4.648168 4.073342 31 32 33 31 H 0.000000 32 H 1.788205 0.000000 33 H 1.784842 1.790390 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.968828 -0.915405 -0.303395 2 8 0 4.590886 -1.215057 -0.124352 3 6 0 3.711085 -0.164107 0.011137 4 6 0 2.357733 -0.552345 -0.066760 5 6 0 1.338222 0.404869 0.063423 6 6 0 1.703626 1.751775 0.271616 7 6 0 3.035088 2.126822 0.344434 8 6 0 4.053037 1.166856 0.216393 9 1 0 5.094718 1.462908 0.281376 10 1 0 3.301779 3.167407 0.503613 11 1 0 0.904705 2.478787 0.369000 12 6 0 -0.063518 -0.009268 -0.021355 13 7 0 -1.026446 0.827894 0.110567 14 6 0 -2.362018 0.397415 0.066524 15 6 0 -2.817264 -0.795964 0.658551 16 6 0 -4.164186 -1.146746 0.594406 17 6 0 -5.102562 -0.332011 -0.053827 18 6 0 -4.642757 0.861764 -0.630834 19 6 0 -3.303601 1.231356 -0.559845 20 1 0 -2.956174 2.161412 -0.999986 21 1 0 -5.349314 1.517399 -1.135465 22 6 0 -6.566498 -0.702976 -0.088937 23 1 0 -7.061698 -0.297262 -0.977770 24 1 0 -6.704059 -1.789871 -0.092462 25 1 0 -7.101927 -0.311642 0.787038 26 1 0 -4.494806 -2.069209 1.067966 27 1 0 -2.116335 -1.430320 1.193661 28 1 0 -0.237603 -1.074162 -0.219724 29 8 0 2.052968 -1.864379 -0.269341 30 1 0 2.901031 -2.336844 -0.353345 31 1 0 6.457245 -1.859881 -0.551215 32 1 0 6.114900 -0.200274 -1.122337 33 1 0 6.410537 -0.510425 0.616024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4418417 0.1468290 0.1356112 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.2541919059 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001537 -0.000142 -0.000253 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.809974913 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0095 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 0.000440241 -0.000611244 -0.000107712 2 8 -0.000968727 0.000714342 0.000839565 3 6 0.000571380 0.000708803 -0.001265024 4 6 0.001027149 -0.000100089 0.001226091 5 6 -0.000645169 0.000948502 -0.002623420 6 6 -0.000218733 -0.000557272 0.000180884 7 6 0.000068138 -0.000247135 0.000361125 8 6 -0.000514771 -0.000464980 0.000246259 9 1 0.000243067 0.000090863 0.000232936 10 1 -0.000048508 -0.000008095 -0.000068496 11 1 0.000023204 0.000081750 -0.000101866 12 6 -0.000563202 -0.002227423 0.001246416 13 7 0.000767732 0.002637391 0.000459568 14 6 -0.000795854 -0.002401199 -0.000187461 15 6 -0.000083143 0.001473695 0.000399916 16 6 0.000401785 0.000217151 0.000088743 17 6 0.000056255 0.000752474 -0.000623473 18 6 -0.000201164 -0.000601059 -0.000050826 19 6 0.000064378 -0.000091468 -0.000944813 20 1 0.000034356 -0.000004387 0.000131050 21 1 -0.000061992 -0.000039647 0.000091664 22 6 -0.000091794 -0.000124019 -0.000024942 23 1 -0.000027397 0.000010386 0.000026607 24 1 0.000048799 -0.000033835 0.000062675 25 1 -0.000006466 0.000004659 -0.000001738 26 1 -0.000102601 0.000050004 0.000142396 27 1 -0.000195583 0.000013570 -0.000133993 28 1 0.000603923 -0.000038457 0.000219533 29 8 -0.000306706 0.000103708 -0.000323776 30 1 0.000192526 -0.000178390 0.000237749 31 1 0.000303567 -0.000218360 0.000061306 32 1 -0.000189485 -0.000000974 0.000056734 33 1 0.000174795 0.000140736 0.000146322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637391 RMS 0.000668246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004212797 RMS 0.000457954 Search for a local minimum. Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 19 DE= -2.04D-04 DEPred=-1.27D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 1.3466D+00 2.6427D-01 Trust test= 1.61D+00 RLast= 8.81D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00420 0.00553 0.00950 0.01782 0.01947 Eigenvalues --- 0.02142 0.02581 0.02623 0.02649 0.02693 Eigenvalues --- 0.02740 0.02800 0.02825 0.02830 0.02835 Eigenvalues --- 0.02838 0.02842 0.02848 0.02856 0.02866 Eigenvalues --- 0.02876 0.02893 0.02908 0.02982 0.03973 Eigenvalues --- 0.04982 0.07047 0.07088 0.10176 0.10658 Eigenvalues --- 0.15665 0.15901 0.15962 0.15989 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16023 0.16049 0.16124 0.16306 0.16647 Eigenvalues --- 0.21146 0.22073 0.22188 0.22514 0.22937 Eigenvalues --- 0.23318 0.24286 0.24891 0.24983 0.25015 Eigenvalues --- 0.25025 0.25336 0.25458 0.28820 0.31305 Eigenvalues --- 0.31995 0.32063 0.32142 0.32179 0.32203 Eigenvalues --- 0.32323 0.33188 0.33202 0.33235 0.33273 Eigenvalues --- 0.33296 0.33340 0.33419 0.33656 0.41520 Eigenvalues --- 0.43637 0.49678 0.49874 0.49973 0.50598 Eigenvalues --- 0.50992 0.52215 0.53382 0.53823 0.54551 Eigenvalues --- 0.55750 0.56045 0.56311 0.56581 0.57127 Eigenvalues --- 0.58307 0.60785 0.82061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-8.00604976D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70964 -1.70964 Iteration 1 RMS(Cart)= 0.05419455 RMS(Int)= 0.00160759 Iteration 2 RMS(Cart)= 0.00291596 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68619 -0.00079 -0.00210 -0.00142 -0.00351 2.68267 R2 2.06318 -0.00020 -0.00113 -0.00020 -0.00132 2.06186 R3 2.07303 0.00006 0.00034 0.00052 0.00085 2.07389 R4 2.07392 0.00002 -0.00008 0.00014 0.00006 2.07398 R5 2.60268 -0.00040 -0.00089 -0.00071 -0.00160 2.60108 R6 2.66469 0.00021 0.00142 0.00092 0.00235 2.66704 R7 2.62565 -0.00051 0.00021 -0.00165 -0.00144 2.62421 R8 2.65411 -0.00148 -0.00191 -0.00343 -0.00535 2.64877 R9 2.57402 0.00012 0.00078 -0.00047 0.00032 2.57434 R10 2.66647 -0.00075 -0.00053 -0.00139 -0.00192 2.66455 R11 2.76674 0.00092 0.00100 0.00314 0.00414 2.77088 R12 2.61763 -0.00054 0.00022 -0.00132 -0.00109 2.61654 R13 2.04955 -0.00004 -0.00061 0.00013 -0.00048 2.04907 R14 2.65515 -0.00014 0.00073 0.00001 0.00074 2.65589 R15 2.05214 -0.00003 -0.00030 0.00009 -0.00020 2.05194 R16 2.05013 -0.00016 -0.00085 -0.00001 -0.00086 2.04927 R17 2.42407 -0.00030 0.00151 0.00105 0.00256 2.42663 R18 2.07324 -0.00036 -0.00165 -0.00083 -0.00248 2.07076 R19 2.65303 -0.00038 0.00932 -0.00515 0.00417 2.65720 R20 2.66036 -0.00158 -0.00398 -0.00086 -0.00484 2.65552 R21 2.65530 -0.00072 0.00061 -0.00164 -0.00104 2.65426 R22 2.63301 -0.00028 0.00137 -0.00210 -0.00072 2.63228 R23 2.05281 0.00016 0.00046 0.00007 0.00053 2.05334 R24 2.64869 -0.00056 -0.00059 0.00001 -0.00058 2.64811 R25 2.05668 -0.00006 -0.00033 -0.00006 -0.00039 2.05630 R26 2.65199 -0.00076 0.00009 -0.00267 -0.00257 2.64942 R27 2.85465 0.00012 0.00071 -0.00004 0.00067 2.85532 R28 2.62867 -0.00008 0.00022 0.00047 0.00069 2.62936 R29 2.05601 0.00005 -0.00011 0.00023 0.00012 2.05614 R30 2.05228 0.00001 -0.00007 0.00000 -0.00007 2.05221 R31 2.06996 0.00003 0.00000 0.00005 0.00005 2.07001 R32 2.07033 0.00000 -0.00042 0.00023 -0.00019 2.07014 R33 2.07626 -0.00001 -0.00012 0.00010 -0.00002 2.07623 R34 1.84138 -0.00032 -0.00045 -0.00080 -0.00125 1.84014 A1 1.85447 -0.00033 -0.00301 -0.00053 -0.00354 1.85093 A2 1.93963 0.00008 0.00037 0.00008 0.00044 1.94007 A3 1.94166 -0.00006 0.00121 -0.00050 0.00072 1.94238 A4 1.91232 0.00013 0.00160 0.00002 0.00162 1.91394 A5 1.90639 0.00015 0.00026 0.00135 0.00162 1.90801 A6 1.90844 0.00004 -0.00045 -0.00038 -0.00083 1.90760 A7 2.06096 0.00004 0.00079 -0.00076 0.00003 2.06099 A8 1.97966 -0.00055 -0.00363 -0.00040 -0.00403 1.97563 A9 2.19971 0.00070 0.00417 0.00086 0.00503 2.20475 A10 2.10378 -0.00014 -0.00054 -0.00045 -0.00099 2.10279 A11 2.09892 -0.00013 -0.00014 -0.00051 -0.00064 2.09828 A12 2.08078 0.00006 0.00032 0.00040 0.00073 2.08150 A13 2.10348 0.00007 -0.00018 0.00010 -0.00008 2.10340 A14 2.06719 0.00049 0.00127 0.00167 0.00293 2.07012 A15 2.09074 0.00021 0.00165 0.00019 0.00184 2.09257 A16 2.12525 -0.00070 -0.00291 -0.00186 -0.00477 2.12048 A17 2.11195 -0.00013 -0.00069 -0.00096 -0.00165 2.11030 A18 2.05144 0.00019 0.00067 0.00076 0.00143 2.05286 A19 2.11980 -0.00006 0.00003 0.00020 0.00022 2.12002 A20 2.10205 -0.00005 0.00012 0.00017 0.00029 2.10235 A21 2.09810 0.00011 0.00038 0.00062 0.00100 2.09910 A22 2.08303 -0.00005 -0.00051 -0.00078 -0.00129 2.08173 A23 2.08247 -0.00004 -0.00002 0.00007 0.00005 2.08251 A24 2.10199 0.00034 0.00209 0.00146 0.00355 2.10554 A25 2.09872 -0.00030 -0.00207 -0.00153 -0.00359 2.09513 A26 2.12720 -0.00037 -0.00375 -0.00014 -0.00389 2.12331 A27 2.02299 0.00068 0.00643 -0.00064 0.00579 2.02878 A28 2.13287 -0.00031 -0.00271 0.00086 -0.00186 2.13101 A29 2.10689 -0.00421 -0.00849 -0.00638 -0.01487 2.09203 A30 2.15839 -0.00034 -0.00081 0.00239 0.00157 2.15996 A31 2.05950 -0.00005 -0.00118 -0.00121 -0.00240 2.05711 A32 2.06448 0.00039 0.00194 -0.00111 0.00083 2.06531 A33 2.10210 -0.00004 -0.00023 0.00078 0.00055 2.10265 A34 2.08692 -0.00005 0.00135 -0.00079 0.00056 2.08749 A35 2.09372 0.00009 -0.00117 0.00006 -0.00111 2.09260 A36 2.12016 -0.00007 -0.00112 0.00027 -0.00085 2.11930 A37 2.07947 0.00014 0.00146 0.00034 0.00179 2.08126 A38 2.08350 -0.00007 -0.00028 -0.00060 -0.00089 2.08261 A39 2.05473 0.00008 0.00133 -0.00060 0.00072 2.05545 A40 2.11391 -0.00008 -0.00113 0.00016 -0.00099 2.11293 A41 2.11397 0.00001 -0.00001 0.00046 0.00045 2.11442 A42 2.11818 -0.00016 -0.00088 0.00014 -0.00073 2.11744 A43 2.08350 0.00001 0.00054 -0.00008 0.00046 2.08396 A44 2.08145 0.00015 0.00032 -0.00006 0.00026 2.08172 A45 2.10618 -0.00019 -0.00122 0.00060 -0.00063 2.10556 A46 2.06526 0.00023 0.00182 0.00017 0.00199 2.06725 A47 2.11161 -0.00004 -0.00066 -0.00076 -0.00142 2.11019 A48 1.94552 -0.00003 -0.00082 -0.00011 -0.00093 1.94459 A49 1.94484 0.00013 0.00002 0.00053 0.00055 1.94539 A50 1.94579 -0.00002 0.00120 0.00027 0.00147 1.94726 A51 1.88397 -0.00004 -0.00003 -0.00028 -0.00031 1.88366 A52 1.86995 0.00001 -0.00005 -0.00021 -0.00026 1.86969 A53 1.86997 -0.00005 -0.00034 -0.00026 -0.00059 1.86938 A54 1.85994 0.00026 0.00386 -0.00108 0.00278 1.86272 D1 -2.98355 -0.00044 -0.05113 -0.05913 -0.11026 -3.09381 D2 -0.90445 -0.00045 -0.05082 -0.05938 -0.11020 -1.01465 D3 1.22655 -0.00039 -0.05029 -0.06017 -0.11046 1.11609 D4 2.94724 0.00046 0.02976 0.07194 0.10170 3.04894 D5 -0.20273 0.00043 0.02921 0.07462 0.10383 -0.09890 D6 3.13311 -0.00001 -0.00179 -0.00014 -0.00193 3.13117 D7 -0.00845 -0.00002 -0.00425 0.00113 -0.00312 -0.01157 D8 -0.00062 0.00001 -0.00130 -0.00266 -0.00395 -0.00457 D9 3.14100 0.00000 -0.00376 -0.00139 -0.00514 3.13586 D10 -3.13414 0.00003 0.00042 -0.00081 -0.00039 -3.13452 D11 0.00317 0.00003 0.00035 0.00085 0.00120 0.00437 D12 -0.00147 0.00000 -0.00018 0.00204 0.00187 0.00040 D13 3.13584 0.00000 -0.00025 0.00370 0.00346 3.13930 D14 0.00044 -0.00001 0.00193 0.00179 0.00372 0.00416 D15 3.13982 -0.00009 0.00598 0.00414 0.01013 -3.13324 D16 -3.14118 0.00000 0.00442 0.00050 0.00492 -3.13626 D17 -0.00180 -0.00008 0.00847 0.00284 0.01133 0.00953 D18 -0.02612 0.00006 0.01372 0.01239 0.02611 -0.00001 D19 3.11551 0.00006 0.01125 0.01367 0.02492 3.14043 D20 0.00187 0.00000 -0.00114 -0.00037 -0.00151 0.00036 D21 3.14041 0.00000 -0.00032 -0.00069 -0.00102 3.13939 D22 -3.13746 0.00008 -0.00528 -0.00277 -0.00804 3.13768 D23 0.00108 0.00008 -0.00447 -0.00309 -0.00755 -0.00647 D24 3.12420 0.00015 0.01072 0.01232 0.02304 -3.13594 D25 -0.03340 0.00034 0.00860 0.01738 0.02599 -0.00741 D26 -0.01968 0.00007 0.01492 0.01475 0.02965 0.00997 D27 3.10590 0.00025 0.01280 0.01981 0.03260 3.13850 D28 -0.00401 0.00001 -0.00032 -0.00022 -0.00054 -0.00454 D29 3.14004 0.00001 0.00029 -0.00118 -0.00090 3.13914 D30 3.14076 0.00001 -0.00117 0.00011 -0.00105 3.13971 D31 0.00161 0.00001 -0.00056 -0.00085 -0.00141 0.00021 D32 0.00377 -0.00001 0.00098 -0.00061 0.00037 0.00414 D33 -3.13354 -0.00001 0.00104 -0.00228 -0.00123 -3.13478 D34 -3.14025 -0.00001 0.00038 0.00035 0.00072 -3.13953 D35 0.00562 -0.00001 0.00044 -0.00132 -0.00087 0.00475 D36 -3.10661 0.00033 0.01210 0.00057 0.01267 -3.09394 D37 0.05200 0.00013 0.01427 -0.00479 0.00948 0.06148 D38 0.69318 -0.00069 -0.07313 0.01799 -0.05514 0.63804 D39 -2.49252 -0.00064 -0.07462 0.01965 -0.05498 -2.54750 D40 3.12135 -0.00002 0.00020 0.00108 0.00128 3.12263 D41 0.01173 -0.00006 0.00230 -0.00074 0.00155 0.01329 D42 0.02398 -0.00006 0.00178 -0.00058 0.00120 0.02518 D43 -3.08563 -0.00011 0.00387 -0.00240 0.00147 -3.08416 D44 -3.13748 -0.00005 -0.00459 0.00083 -0.00375 -3.14123 D45 0.02138 0.00000 -0.00029 0.00004 -0.00024 0.02113 D46 -0.03757 -0.00002 -0.00607 0.00249 -0.00358 -0.04115 D47 3.12128 0.00003 -0.00177 0.00170 -0.00007 3.12121 D48 -0.00086 0.00009 0.00321 -0.00115 0.00206 0.00120 D49 -3.13101 -0.00006 -0.00266 -0.00177 -0.00444 -3.13544 D50 3.10863 0.00014 0.00115 0.00066 0.00182 3.11045 D51 -0.02152 -0.00002 -0.00472 0.00004 -0.00468 -0.02620 D52 -0.00906 -0.00004 -0.00382 0.00095 -0.00286 -0.01192 D53 -3.11478 -0.00009 -0.00950 0.00030 -0.00920 -3.12398 D54 3.12106 0.00012 0.00209 0.00158 0.00366 3.12472 D55 0.01534 0.00006 -0.00360 0.00093 -0.00267 0.01266 D56 -0.00466 -0.00005 -0.00054 0.00098 0.00044 -0.00422 D57 -3.13512 -0.00005 0.00131 0.00010 0.00140 -3.13372 D58 3.10106 0.00001 0.00512 0.00163 0.00675 3.10781 D59 -0.02940 0.00000 0.00697 0.00074 0.00771 -0.02169 D60 -2.65463 0.00003 0.00596 -0.00077 0.00519 -2.64943 D61 -0.54862 0.00004 0.00537 -0.00083 0.00454 -0.54408 D62 1.53976 0.00005 0.00577 -0.00062 0.00515 1.54491 D63 0.52405 -0.00003 0.00006 -0.00142 -0.00136 0.52269 D64 2.63006 -0.00002 -0.00053 -0.00148 -0.00201 2.62805 D65 -1.56475 -0.00001 -0.00014 -0.00127 -0.00140 -1.56615 D66 0.02845 0.00007 0.00550 -0.00272 0.00278 0.03123 D67 -3.13087 0.00002 0.00111 -0.00189 -0.00078 -3.13165 D68 -3.12426 0.00007 0.00365 -0.00183 0.00182 -3.12244 D69 -0.00040 0.00002 -0.00074 -0.00101 -0.00174 -0.00214 Item Value Threshold Converged? Maximum Force 0.004213 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.227493 0.001800 NO RMS Displacement 0.054541 0.001200 NO Predicted change in Energy=-2.261150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252522 0.621485 -0.213936 2 8 0 0.105768 -0.253746 0.844785 3 6 0 1.173316 0.094888 1.640629 4 6 0 1.365166 -0.782731 2.729134 5 6 0 2.420052 -0.572168 3.627770 6 6 0 3.273071 0.531348 3.420970 7 6 0 3.076726 1.392080 2.354321 8 6 0 2.021870 1.177610 1.450702 9 1 0 1.878093 1.852332 0.614004 10 1 0 3.738621 2.240023 2.206227 11 1 0 4.082525 0.680263 4.126916 12 6 0 2.619082 -1.494458 4.750164 13 7 0 3.570444 -1.330212 5.596859 14 6 0 3.762007 -2.269356 6.625700 15 6 0 3.568526 -3.652103 6.466725 16 6 0 3.800191 -4.524396 7.527731 17 6 0 4.228378 -4.057230 8.777572 18 6 0 4.431888 -2.677887 8.924648 19 6 0 4.222034 -1.798939 7.866633 20 1 0 4.390570 -0.732712 7.985437 21 1 0 4.771416 -2.287078 9.881656 22 6 0 4.498899 -5.012931 9.916203 23 1 0 4.335514 -4.534059 10.887747 24 1 0 3.851261 -5.894784 9.861798 25 1 0 5.536860 -5.372938 9.903433 26 1 0 3.649590 -5.592013 7.380856 27 1 0 3.264910 -4.043961 5.499809 28 1 0 1.903977 -2.320824 4.830881 29 8 0 0.513858 -1.833142 2.895636 30 1 0 -0.133102 -1.787390 2.169305 31 1 0 -1.139303 0.186747 -0.677721 32 1 0 -0.487603 1.624700 0.163822 33 1 0 0.549151 0.693507 -0.960024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419610 0.000000 3 C 2.397859 1.376434 0.000000 4 C 3.640110 2.327376 1.411334 0.000000 5 C 4.829717 3.633498 2.438862 1.401667 0.000000 6 C 5.064629 4.157512 2.787308 2.417756 1.410020 7 C 4.274770 3.716723 2.411439 2.792799 2.431289 8 C 2.872831 2.467258 1.388671 2.430759 2.821330 9 H 2.596150 2.762239 2.153900 3.417664 3.905728 10 H 4.940251 4.611944 3.391504 3.878629 3.415820 11 H 6.135070 5.240167 3.871406 3.387947 2.140455 12 C 6.112742 4.807089 3.779613 2.482625 1.466288 13 N 7.224233 5.978710 4.840341 3.658803 2.403195 14 C 8.441210 7.130900 6.094416 4.810211 3.697143 15 C 8.803136 7.426017 6.562635 5.201700 4.343346 16 C 10.140906 8.749227 7.930714 6.554078 5.721414 17 C 11.082241 9.715530 8.803945 7.450096 6.475813 18 C 10.786254 9.480293 8.447693 7.168040 6.044704 19 C 9.548596 8.284782 7.186403 5.965590 4.766556 20 H 9.519552 8.341334 7.161860 6.065006 4.785183 21 H 11.645629 10.371487 9.302399 8.063757 6.897892 22 C 12.527664 11.146302 10.277862 8.908919 7.974105 23 H 13.071996 11.707814 10.813687 9.458245 8.489572 24 H 12.681610 11.276372 10.518326 9.120782 8.321160 25 H 13.107677 11.737205 10.826429 9.483859 8.493869 26 H 10.560062 9.152923 8.451212 7.070099 6.387194 27 H 8.172246 6.783447 6.033084 4.682018 4.033814 28 H 6.225580 4.836871 4.067829 2.659584 2.184400 29 O 4.035092 2.620499 2.393162 1.362281 2.399928 30 H 3.390690 2.040460 2.351424 1.888797 3.181585 31 H 1.091089 2.015505 3.275880 4.338077 5.637572 32 H 1.097454 2.084313 2.698135 3.976091 5.027885 33 H 1.097503 2.085955 2.740679 4.056481 5.113713 6 7 8 9 10 6 C 0.000000 7 C 1.384612 0.000000 8 C 2.421800 1.405434 0.000000 9 H 3.401473 2.162697 1.084428 0.000000 10 H 2.147535 1.085838 2.155637 2.479323 0.000000 11 H 1.084321 2.158797 3.414055 4.309735 2.498032 12 C 2.509651 3.779101 4.287548 5.371954 4.655247 13 N 2.878947 4.262474 5.087031 6.149918 4.926586 14 C 4.284075 5.667486 6.456799 7.528475 6.314014 15 C 5.183164 6.526677 7.132935 8.210403 7.273096 16 C 6.534821 7.892544 8.520891 9.599830 8.606948 17 C 7.117644 8.501731 9.271206 10.348460 9.114704 18 C 6.475533 7.846674 8.748310 9.803651 8.354857 19 C 5.108296 6.471469 7.407073 8.451418 6.970444 20 H 4.866315 6.160389 7.208525 8.205670 6.531574 21 H 7.206180 8.548038 9.520770 10.554403 8.970703 22 C 8.627267 10.011433 10.776047 11.854593 10.612591 23 H 9.085147 10.465325 11.270933 12.344015 11.027840 24 H 9.116674 10.490972 11.140555 12.224275 11.171192 25 H 9.055808 10.431050 11.256709 12.324147 10.974416 26 H 7.301919 8.623907 9.145709 10.215026 9.387518 27 H 5.025445 6.283315 6.723483 7.782071 7.110593 28 H 3.463691 4.614579 4.866061 5.932787 5.572795 29 O 3.671518 4.154921 3.664228 4.544194 5.240711 30 H 4.306416 4.521754 3.735174 4.439758 5.586739 31 H 6.032169 5.331136 3.937641 3.680681 6.027209 32 H 5.093829 4.190088 2.855417 2.418883 4.734027 33 H 5.161312 4.226289 2.866157 2.363583 4.752849 11 12 13 14 15 11 H 0.000000 12 C 2.694349 0.000000 13 N 2.542631 1.284118 0.000000 14 C 3.879034 2.329029 1.406129 0.000000 15 C 4.950586 2.916069 2.479485 1.405240 0.000000 16 C 6.223643 4.276730 3.739499 2.429058 1.392945 17 C 6.640310 5.037623 4.241042 2.836292 2.437118 18 C 5.866640 4.702455 3.692220 2.429157 2.781345 19 C 4.489030 3.517746 2.407518 1.404575 2.412682 20 H 4.120629 3.766353 2.595172 2.145984 3.391915 21 H 6.511277 5.620765 4.551638 3.408881 3.869366 22 C 8.130293 6.526968 5.751623 4.347140 3.823133 23 H 8.541780 7.060824 6.232452 4.860333 4.572915 24 H 8.727749 6.856379 6.253309 4.860456 4.078735 25 H 8.492613 7.078997 6.225511 4.850346 4.318167 26 H 7.079336 4.977192 4.620806 3.409245 2.146033 27 H 4.987146 2.734780 2.732618 2.159620 1.086582 28 H 3.774674 1.095797 2.084502 2.583854 2.686823 29 O 4.535266 2.825943 4.110020 4.965293 5.039077 30 H 5.262420 3.784331 5.066892 5.938318 5.970513 31 H 7.113057 6.812771 7.990822 9.132099 9.377821 32 H 6.122429 6.357293 7.397104 8.659025 9.166429 33 H 6.193695 6.455854 7.497758 8.754667 9.119076 16 17 18 19 20 16 C 0.000000 17 C 1.401318 0.000000 18 C 2.400003 1.402012 0.000000 19 C 2.778655 2.435104 1.391397 0.000000 20 H 3.864570 3.421433 2.160446 1.085982 0.000000 21 H 3.389666 2.155767 1.088060 2.144859 2.481278 22 C 2.536071 1.510968 2.537736 3.821928 4.696793 23 H 3.402407 2.166029 2.703409 4.076873 4.782956 24 H 2.707110 2.166649 3.400559 4.571007 5.518928 25 H 3.062679 2.170431 3.072830 4.318656 5.150182 26 H 1.088145 2.154384 3.389309 3.866663 4.952511 27 H 2.151699 3.416456 3.867495 3.399715 4.290667 28 H 3.965395 4.898400 4.824600 3.855067 4.319313 29 O 6.284834 7.303520 7.239720 6.201818 6.491989 30 H 7.188513 8.236739 8.201633 7.171254 7.443342 31 H 10.673467 11.671585 11.465155 10.280703 10.318682 32 H 10.508269 11.345550 10.930037 9.655841 9.514811 33 H 10.480350 11.442333 11.142203 9.879889 9.839302 21 22 23 24 25 21 H 0.000000 22 C 2.739659 0.000000 23 H 2.500231 1.095404 0.000000 24 H 3.723254 1.095472 1.771621 0.000000 25 H 3.179451 1.098695 1.765169 1.765021 0.000000 26 H 4.293610 2.735808 3.726666 2.507472 3.158033 27 H 4.955480 4.686807 5.515093 4.774547 5.130286 28 H 5.808070 6.312017 6.891764 6.471108 6.945792 29 O 8.193738 8.676403 9.261417 8.727120 9.320403 30 H 9.153379 9.585091 10.174672 9.587507 10.238230 31 H 12.351391 13.078883 13.638903 13.151890 13.690948 32 H 11.721586 12.807508 13.273859 13.016110 13.420920 33 H 12.010555 12.901792 13.491985 13.092797 13.404987 26 27 28 29 30 26 H 0.000000 27 H 2.466329 0.000000 28 H 4.500024 2.295388 0.000000 29 O 6.639211 4.386083 2.432167 0.000000 30 H 7.479584 5.266009 3.393851 0.973759 0.000000 31 H 11.012185 8.686648 6.774522 4.425129 3.607660 32 H 11.012851 8.642212 6.562640 4.519115 3.973662 33 H 10.894529 8.458628 6.667557 4.609914 4.051298 31 32 33 31 H 0.000000 32 H 1.789028 0.000000 33 H 1.785323 1.790253 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.970296 -0.932468 -0.197817 2 8 0 4.580278 -1.217030 -0.151298 3 6 0 3.707274 -0.162305 -0.009916 4 6 0 2.352097 -0.547165 -0.095006 5 6 0 1.336999 0.409703 0.041557 6 6 0 1.701470 1.754354 0.258882 7 6 0 3.032788 2.126879 0.336121 8 6 0 4.050137 1.166243 0.204121 9 1 0 5.090541 1.464457 0.272044 10 1 0 3.301736 3.165797 0.501529 11 1 0 0.903441 2.481438 0.360130 12 6 0 -0.068739 0.000269 -0.037592 13 7 0 -1.025405 0.849203 0.076687 14 6 0 -2.360128 0.407479 0.052369 15 6 0 -2.793348 -0.800652 0.624592 16 6 0 -4.138129 -1.161066 0.580294 17 6 0 -5.094850 -0.340058 -0.031525 18 6 0 -4.657141 0.869800 -0.588563 19 6 0 -3.319627 1.249318 -0.533720 20 1 0 -2.989492 2.192292 -0.959359 21 1 0 -5.378784 1.531128 -1.063696 22 6 0 -6.554890 -0.728327 -0.055049 23 1 0 -7.066369 -0.308660 -0.928077 24 1 0 -6.679943 -1.816311 -0.081730 25 1 0 -7.084162 -0.363925 0.836137 26 1 0 -4.452570 -2.098407 1.034802 27 1 0 -2.077109 -1.442088 1.130775 28 1 0 -0.253844 -1.065623 -0.211902 29 8 0 2.044040 -1.856255 -0.312252 30 1 0 2.888941 -2.336158 -0.375824 31 1 0 6.468776 -1.889191 -0.361138 32 1 0 6.207017 -0.247370 -1.021837 33 1 0 6.319864 -0.497549 0.747254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4416307 0.1472895 0.1357936 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.9931702649 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000813 -0.000166 -0.000309 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810224802 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0095 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 0.000216071 -0.000179888 -0.000216120 2 8 -0.000178701 0.000506216 0.000357880 3 6 0.000204466 -0.000490389 -0.000000278 4 6 -0.000195709 0.000260375 -0.000143053 5 6 0.000290433 -0.000805897 0.000362256 6 6 0.000036827 0.000448705 -0.000311604 7 6 -0.000013090 -0.000155868 0.000272386 8 6 -0.000168867 -0.000079191 0.000073773 9 1 -0.000067662 0.000127483 -0.000018301 10 1 0.000050731 0.000021036 -0.000048931 11 1 0.000103417 0.000006799 -0.000015190 12 6 0.000417165 0.000676148 0.000409497 13 7 -0.000441021 -0.000012127 0.000179391 14 6 0.000205614 0.000608773 -0.000225958 15 6 0.000061492 -0.000743047 -0.000079566 16 6 -0.000134026 0.000167156 0.000179992 17 6 -0.000248600 -0.000385475 -0.000076770 18 6 0.000210968 0.000451535 -0.000098988 19 6 -0.000139043 -0.000218208 -0.000103440 20 1 -0.000010325 0.000022498 -0.000115858 21 1 -0.000108658 -0.000050254 0.000064744 22 6 0.000125573 0.000024629 0.000024041 23 1 -0.000001488 -0.000010543 0.000025706 24 1 -0.000034049 -0.000031758 -0.000012430 25 1 0.000036270 0.000078984 -0.000071809 26 1 0.000017144 -0.000050462 -0.000058781 27 1 0.000015292 -0.000139651 0.000140822 28 1 -0.000163537 0.000061346 -0.000217974 29 8 0.000227865 -0.000235440 -0.000121218 30 1 -0.000078776 0.000088704 -0.000027947 31 1 -0.000204989 0.000134685 -0.000136246 32 1 -0.000099839 -0.000048735 -0.000056151 33 1 0.000069053 -0.000048136 0.000066125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805897 RMS 0.000233685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813168 RMS 0.000170163 Search for a local minimum. Step number 20 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 19 20 DE= -2.50D-04 DEPred=-2.26D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.3466D+00 7.9286D-01 Trust test= 1.11D+00 RLast= 2.64D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00337 0.00539 0.00964 0.01780 0.01952 Eigenvalues --- 0.02166 0.02584 0.02634 0.02652 0.02708 Eigenvalues --- 0.02742 0.02800 0.02825 0.02831 0.02835 Eigenvalues --- 0.02839 0.02844 0.02848 0.02856 0.02869 Eigenvalues --- 0.02878 0.02893 0.02932 0.03005 0.03969 Eigenvalues --- 0.04984 0.07049 0.07079 0.10175 0.10675 Eigenvalues --- 0.15646 0.15921 0.15968 0.15988 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16042 0.16059 0.16127 0.16411 0.16641 Eigenvalues --- 0.21174 0.22096 0.22220 0.22491 0.22903 Eigenvalues --- 0.23299 0.24138 0.24890 0.24982 0.25016 Eigenvalues --- 0.25029 0.25344 0.25561 0.29232 0.31305 Eigenvalues --- 0.31996 0.32089 0.32144 0.32183 0.32205 Eigenvalues --- 0.32324 0.33191 0.33202 0.33257 0.33272 Eigenvalues --- 0.33303 0.33343 0.33427 0.33693 0.41776 Eigenvalues --- 0.43800 0.49696 0.49881 0.50068 0.50746 Eigenvalues --- 0.51058 0.52228 0.53417 0.53861 0.54779 Eigenvalues --- 0.56028 0.56195 0.56445 0.56629 0.57288 Eigenvalues --- 0.58082 0.62711 0.83543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-9.81852673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30612 -0.85592 0.54980 Iteration 1 RMS(Cart)= 0.01602735 RMS(Int)= 0.00023735 Iteration 2 RMS(Cart)= 0.00049813 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 0.00017 -0.00040 0.00010 -0.00030 2.68237 R2 2.06186 0.00017 -0.00004 0.00023 0.00018 2.06204 R3 2.07389 -0.00004 0.00015 -0.00028 -0.00013 2.07376 R4 2.07398 0.00000 0.00004 -0.00016 -0.00011 2.07387 R5 2.60108 0.00006 -0.00020 0.00004 -0.00017 2.60092 R6 2.66704 -0.00011 0.00026 -0.00009 0.00017 2.66721 R7 2.62421 -0.00009 -0.00051 0.00020 -0.00031 2.62390 R8 2.64877 0.00030 -0.00102 0.00061 -0.00041 2.64836 R9 2.57434 0.00000 -0.00016 0.00042 0.00027 2.57460 R10 2.66455 0.00035 -0.00042 0.00061 0.00019 2.66474 R11 2.77088 -0.00034 0.00095 -0.00093 0.00002 2.77090 R12 2.61654 -0.00023 -0.00041 -0.00017 -0.00057 2.61596 R13 2.04907 0.00007 0.00005 0.00002 0.00007 2.04914 R14 2.65589 0.00006 -0.00001 0.00018 0.00017 2.65606 R15 2.05194 0.00005 0.00003 0.00002 0.00005 2.05199 R16 2.04927 0.00010 0.00001 -0.00003 -0.00002 2.04926 R17 2.42663 -0.00050 0.00030 -0.00024 0.00005 2.42669 R18 2.07076 0.00004 -0.00023 -0.00006 -0.00029 2.07047 R19 2.65720 -0.00012 -0.00172 0.00137 -0.00036 2.65684 R20 2.65552 0.00081 -0.00020 0.00065 0.00045 2.65597 R21 2.65426 -0.00031 -0.00051 -0.00002 -0.00054 2.65373 R22 2.63228 -0.00002 -0.00066 0.00037 -0.00029 2.63199 R23 2.05334 -0.00008 0.00002 -0.00009 -0.00007 2.05327 R24 2.64811 -0.00010 0.00001 -0.00022 -0.00021 2.64790 R25 2.05630 0.00005 -0.00001 0.00010 0.00008 2.05638 R26 2.64942 0.00026 -0.00082 0.00053 -0.00029 2.64913 R27 2.85532 -0.00004 -0.00002 -0.00001 -0.00003 2.85528 R28 2.62936 -0.00015 0.00014 -0.00018 -0.00004 2.62932 R29 2.05614 0.00001 0.00007 -0.00003 0.00004 2.05618 R30 2.05221 0.00001 0.00000 0.00004 0.00004 2.05225 R31 2.07001 0.00002 0.00001 0.00005 0.00006 2.07007 R32 2.07014 0.00004 0.00008 -0.00002 0.00006 2.07020 R33 2.07623 0.00001 0.00003 -0.00005 -0.00002 2.07621 R34 1.84014 0.00008 -0.00024 0.00022 -0.00001 1.84012 A1 1.85093 0.00031 -0.00012 0.00136 0.00124 1.85217 A2 1.94007 0.00004 0.00002 0.00038 0.00040 1.94048 A3 1.94238 -0.00019 -0.00017 -0.00130 -0.00147 1.94091 A4 1.91394 -0.00020 -0.00002 -0.00122 -0.00124 1.91270 A5 1.90801 0.00001 0.00041 0.00065 0.00106 1.90907 A6 1.90760 0.00004 -0.00011 0.00015 0.00004 1.90764 A7 2.06099 0.00015 -0.00024 0.00147 0.00122 2.06221 A8 1.97563 0.00026 -0.00007 -0.00027 -0.00034 1.97529 A9 2.20475 -0.00023 0.00020 0.00043 0.00063 2.20538 A10 2.10279 -0.00003 -0.00013 -0.00015 -0.00028 2.10252 A11 2.09828 0.00008 -0.00015 0.00022 0.00007 2.09834 A12 2.08150 -0.00008 0.00012 -0.00045 -0.00033 2.08117 A13 2.10340 0.00001 0.00003 0.00023 0.00027 2.10367 A14 2.07012 -0.00016 0.00049 -0.00030 0.00019 2.07032 A15 2.09257 -0.00011 0.00003 -0.00021 -0.00018 2.09239 A16 2.12048 0.00027 -0.00053 0.00051 -0.00001 2.12047 A17 2.11030 -0.00002 -0.00028 0.00002 -0.00026 2.11004 A18 2.05286 0.00006 0.00022 0.00009 0.00032 2.05318 A19 2.12002 -0.00003 0.00006 -0.00011 -0.00005 2.11997 A20 2.10235 0.00007 0.00005 0.00009 0.00014 2.10249 A21 2.09910 -0.00001 0.00018 0.00005 0.00023 2.09934 A22 2.08173 -0.00006 -0.00023 -0.00014 -0.00037 2.08136 A23 2.08251 0.00007 0.00002 0.00012 0.00014 2.08266 A24 2.10554 -0.00003 0.00042 0.00026 0.00067 2.10621 A25 2.09513 -0.00004 -0.00044 -0.00038 -0.00081 2.09432 A26 2.12331 0.00025 0.00001 0.00032 0.00033 2.12364 A27 2.02878 -0.00041 -0.00030 -0.00070 -0.00100 2.02778 A28 2.13101 0.00016 0.00030 0.00039 0.00069 2.13170 A29 2.09203 0.00049 -0.00182 0.00239 0.00057 2.09260 A30 2.15996 0.00079 0.00074 0.00147 0.00221 2.16218 A31 2.05711 -0.00068 -0.00035 -0.00126 -0.00161 2.05550 A32 2.06531 -0.00011 -0.00037 -0.00025 -0.00062 2.06469 A33 2.10265 -0.00011 0.00024 -0.00022 0.00002 2.10266 A34 2.08749 0.00024 -0.00026 0.00110 0.00084 2.08833 A35 2.09260 -0.00013 0.00004 -0.00089 -0.00086 2.09175 A36 2.11930 0.00005 0.00010 0.00024 0.00034 2.11965 A37 2.08126 -0.00006 0.00008 -0.00027 -0.00019 2.08107 A38 2.08261 0.00002 -0.00018 0.00002 -0.00016 2.08246 A39 2.05545 0.00001 -0.00021 0.00000 -0.00021 2.05525 A40 2.11293 0.00008 0.00006 0.00021 0.00028 2.11321 A41 2.11442 -0.00009 0.00014 -0.00026 -0.00011 2.11431 A42 2.11744 -0.00001 0.00006 -0.00026 -0.00020 2.11724 A43 2.08396 -0.00006 -0.00003 -0.00018 -0.00021 2.08375 A44 2.08172 0.00008 -0.00002 0.00044 0.00042 2.08214 A45 2.10556 0.00018 0.00020 0.00049 0.00069 2.10625 A46 2.06725 -0.00021 0.00002 -0.00070 -0.00067 2.06657 A47 2.11019 0.00003 -0.00022 0.00021 -0.00001 2.11018 A48 1.94459 0.00006 -0.00002 0.00016 0.00014 1.94473 A49 1.94539 0.00001 0.00016 0.00020 0.00036 1.94576 A50 1.94726 -0.00017 0.00006 -0.00082 -0.00076 1.94650 A51 1.88366 0.00000 -0.00008 0.00017 0.00009 1.88375 A52 1.86969 0.00004 -0.00006 0.00009 0.00003 1.86972 A53 1.86938 0.00007 -0.00007 0.00022 0.00015 1.86953 A54 1.86272 -0.00008 -0.00039 0.00117 0.00078 1.86350 D1 -3.09381 0.00003 -0.01731 -0.01060 -0.02791 -3.12172 D2 -1.01465 0.00000 -0.01739 -0.01104 -0.02844 -1.04309 D3 1.11609 -0.00006 -0.01764 -0.01149 -0.02913 1.08696 D4 3.04894 0.00037 0.02156 0.02482 0.04639 3.09533 D5 -0.09890 0.00042 0.02239 0.02690 0.04929 -0.04961 D6 3.13117 0.00007 -0.00002 0.00277 0.00275 3.13392 D7 -0.01157 0.00012 0.00041 0.00379 0.00420 -0.00737 D8 -0.00457 0.00002 -0.00079 0.00083 0.00004 -0.00454 D9 3.13586 0.00007 -0.00036 0.00185 0.00149 3.13735 D10 -3.13452 -0.00004 -0.00025 -0.00188 -0.00214 -3.13666 D11 0.00437 0.00000 0.00026 -0.00104 -0.00078 0.00359 D12 0.00040 0.00002 0.00063 0.00033 0.00096 0.00136 D13 3.13930 0.00005 0.00114 0.00117 0.00231 -3.14158 D14 0.00416 -0.00005 0.00052 -0.00128 -0.00077 0.00339 D15 -3.13324 -0.00015 0.00118 -0.00265 -0.00148 -3.13471 D16 -3.13626 -0.00010 0.00008 -0.00232 -0.00223 -3.13850 D17 0.00953 -0.00020 0.00074 -0.00369 -0.00294 0.00658 D18 -0.00001 -0.00010 0.00358 -0.00049 0.00310 0.00309 D19 3.14043 -0.00005 0.00401 0.00054 0.00455 -3.13821 D20 0.00036 0.00003 -0.00010 0.00060 0.00051 0.00087 D21 3.13939 0.00002 -0.00021 0.00096 0.00075 3.14015 D22 3.13768 0.00014 -0.00076 0.00199 0.00123 3.13891 D23 -0.00647 0.00013 -0.00087 0.00235 0.00148 -0.00499 D24 -3.13594 0.00009 0.00361 0.00313 0.00674 -3.12921 D25 -0.00741 0.00010 0.00519 0.00357 0.00876 0.00134 D26 0.00997 -0.00002 0.00428 0.00172 0.00601 0.01598 D27 3.13850 -0.00001 0.00586 0.00216 0.00803 -3.13666 D28 -0.00454 0.00001 -0.00006 0.00055 0.00049 -0.00406 D29 3.13914 0.00000 -0.00037 0.00043 0.00006 3.13920 D30 3.13971 0.00002 0.00005 0.00018 0.00023 3.13994 D31 0.00021 0.00001 -0.00025 0.00006 -0.00020 0.00001 D32 0.00414 -0.00004 -0.00020 -0.00102 -0.00122 0.00292 D33 -3.13478 -0.00007 -0.00071 -0.00185 -0.00257 -3.13734 D34 -3.13953 -0.00002 0.00010 -0.00090 -0.00080 -3.14032 D35 0.00475 -0.00006 -0.00041 -0.00173 -0.00214 0.00260 D36 -3.09394 0.00011 -0.00001 0.00276 0.00275 -3.09119 D37 0.06148 0.00010 -0.00169 0.00231 0.00062 0.06211 D38 0.63804 0.00008 0.00664 -0.00536 0.00128 0.63932 D39 -2.54750 0.00009 0.00717 -0.00621 0.00096 -2.54654 D40 3.12263 -0.00001 0.00033 -0.00084 -0.00051 3.12211 D41 0.01329 -0.00001 -0.00026 -0.00037 -0.00063 0.01266 D42 0.02518 0.00000 -0.00021 0.00004 -0.00016 0.02501 D43 -3.08416 0.00000 -0.00080 0.00051 -0.00028 -3.08445 D44 -3.14123 0.00000 0.00033 0.00064 0.00096 -3.14027 D45 0.02113 -0.00002 0.00002 0.00045 0.00047 0.02160 D46 -0.04115 0.00003 0.00086 -0.00012 0.00073 -0.04042 D47 3.12121 0.00001 0.00055 -0.00031 0.00024 3.12145 D48 0.00120 -0.00004 -0.00040 -0.00028 -0.00069 0.00052 D49 -3.13544 0.00004 -0.00050 0.00078 0.00028 -3.13516 D50 3.11045 -0.00004 0.00019 -0.00072 -0.00054 3.10991 D51 -0.02620 0.00005 0.00009 0.00034 0.00043 -0.02577 D52 -0.01192 0.00006 0.00035 0.00057 0.00092 -0.01100 D53 -3.12398 0.00013 0.00024 0.00229 0.00253 -3.12145 D54 3.12472 -0.00002 0.00045 -0.00049 -0.00004 3.12468 D55 0.01266 0.00005 0.00034 0.00122 0.00156 0.01422 D56 -0.00422 -0.00003 0.00031 -0.00064 -0.00033 -0.00455 D57 -3.13372 -0.00005 0.00001 -0.00108 -0.00107 -3.13479 D58 3.10781 -0.00010 0.00042 -0.00235 -0.00193 3.10589 D59 -0.02169 -0.00012 0.00012 -0.00278 -0.00267 -0.02435 D60 -2.64943 -0.00005 -0.00033 -0.00044 -0.00076 -2.65020 D61 -0.54408 -0.00001 -0.00034 0.00003 -0.00030 -0.54438 D62 1.54491 -0.00002 -0.00028 -0.00010 -0.00038 1.54453 D63 0.52269 0.00002 -0.00043 0.00133 0.00089 0.52359 D64 2.62805 0.00006 -0.00044 0.00180 0.00136 2.62940 D65 -1.56615 0.00005 -0.00038 0.00167 0.00128 -1.56487 D66 0.03123 -0.00001 -0.00092 0.00044 -0.00048 0.03074 D67 -3.13165 0.00001 -0.00060 0.00062 0.00002 -3.13163 D68 -3.12244 0.00001 -0.00062 0.00087 0.00025 -3.12219 D69 -0.00214 0.00003 -0.00030 0.00105 0.00075 -0.00139 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.093677 0.001800 NO RMS Displacement 0.016000 0.001200 NO Predicted change in Energy=-2.145588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240133 0.612907 -0.227864 2 8 0 0.085323 -0.233993 0.863775 3 6 0 1.160968 0.106764 1.651937 4 6 0 1.353793 -0.772612 2.738970 5 6 0 2.414287 -0.568391 3.632116 6 6 0 3.272951 0.530096 3.421258 7 6 0 3.075893 1.392169 2.356220 8 6 0 2.014455 1.184775 1.458535 9 1 0 1.869478 1.862558 0.624534 10 1 0 3.741905 2.236276 2.204513 11 1 0 4.087339 0.673867 4.122639 12 6 0 2.612821 -1.491570 4.753878 13 7 0 3.564821 -1.329382 5.600295 14 6 0 3.758094 -2.270784 6.626492 15 6 0 3.567543 -3.654106 6.466887 16 6 0 3.802161 -4.526401 7.527039 17 6 0 4.231250 -4.059572 8.776571 18 6 0 4.431527 -2.680002 8.924509 19 6 0 4.217989 -1.800924 7.867363 20 1 0 4.384014 -0.734333 7.986629 21 1 0 4.770736 -2.289281 9.881690 22 6 0 4.508080 -5.015662 9.913335 23 1 0 4.345739 -4.538592 10.885975 24 1 0 3.863761 -5.900030 9.859712 25 1 0 5.547461 -5.371370 9.896887 26 1 0 3.654009 -5.594301 7.379403 27 1 0 3.263786 -4.046919 5.500446 28 1 0 1.897445 -2.317696 4.832543 29 8 0 0.498424 -1.819504 2.907960 30 1 0 -0.149957 -1.772416 2.182992 31 1 0 -1.122584 0.175798 -0.697867 32 1 0 -0.471043 1.629711 0.114251 33 1 0 0.578895 0.652843 -0.957234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419450 0.000000 3 C 2.398524 1.376346 0.000000 4 C 3.641753 2.327118 1.411426 0.000000 5 C 4.831238 3.633126 2.438801 1.401451 0.000000 6 C 5.066035 4.157586 2.787503 2.417795 1.410121 7 C 4.275601 3.716894 2.411476 2.792563 2.430932 8 C 2.873002 2.467426 1.388506 2.430504 2.820977 9 H 2.595894 2.763326 2.154149 3.417732 3.905366 10 H 4.940487 4.611984 3.391371 3.878419 3.415667 11 H 6.136580 5.240280 3.871643 3.388085 2.140776 12 C 6.114403 4.806521 3.779495 2.482319 1.466296 13 N 7.226175 5.978412 4.840512 3.658664 2.403449 14 C 8.442967 7.130685 6.094587 4.810198 3.697329 15 C 8.804856 7.430874 6.566543 5.205868 4.345982 16 C 10.143528 8.754355 7.934667 6.558280 5.723850 17 C 11.086261 9.717824 8.805986 7.452281 6.477277 18 C 10.790440 9.478812 8.447065 7.167390 6.044632 19 C 9.551656 8.281572 7.184439 5.963343 4.765480 20 H 9.522379 8.334515 7.157080 6.059838 4.782170 21 H 11.650519 10.368225 9.300553 8.061901 6.897209 22 C 12.532767 11.149873 10.280715 8.912043 7.975958 23 H 13.079969 11.710047 10.816171 9.460869 8.491847 24 H 12.689346 11.283060 10.523984 9.126628 8.325281 25 H 13.107952 11.739876 10.827302 9.485315 8.493099 26 H 10.562400 9.160885 8.457024 7.076249 6.390527 27 H 8.173430 6.792624 6.040359 4.689873 4.038868 28 H 6.226186 4.834948 4.066529 2.658174 2.183625 29 O 4.036766 2.619768 2.393129 1.362422 2.400044 30 H 3.392658 2.040204 2.351991 1.889439 3.181977 31 H 1.091186 2.016356 3.277339 4.340941 5.640215 32 H 1.097385 2.084400 2.710592 3.998792 5.052936 33 H 1.097443 2.084745 2.728513 4.036621 5.091386 6 7 8 9 10 6 C 0.000000 7 C 1.384308 0.000000 8 C 2.421714 1.405525 0.000000 9 H 3.401008 2.162276 1.084420 0.000000 10 H 2.147425 1.085865 2.155510 2.478303 0.000000 11 H 1.084359 2.158523 3.413990 4.309134 2.497930 12 C 2.509738 3.778777 4.287207 5.371612 4.655205 13 N 2.879419 4.262619 5.087121 6.149868 4.927131 14 C 4.284136 5.667261 6.456697 7.528272 6.314091 15 C 5.183646 6.527189 7.135155 8.212801 7.272883 16 C 6.534957 7.892674 8.522920 9.602012 8.606202 17 C 7.117779 8.501603 9.272055 10.349169 9.114226 18 C 6.475554 7.846193 8.747542 9.802476 8.354861 19 C 5.108288 6.470930 7.405608 8.449567 6.970905 20 H 4.865785 6.159116 7.205123 8.201658 6.532204 21 H 7.206208 8.547414 9.519228 10.552252 8.970965 22 C 8.627169 10.011067 10.777162 11.855546 10.611483 23 H 9.086500 10.466287 11.272464 12.345192 11.028655 24 H 9.118623 10.492822 11.144244 12.227979 11.172126 25 H 9.051766 10.426685 11.254819 12.322086 10.968542 26 H 7.302079 8.624231 9.148808 10.218491 9.386434 27 H 5.027143 6.285311 6.728186 7.787203 7.111280 28 H 3.463187 4.613460 4.864660 5.931496 5.572004 29 O 3.671797 4.154829 3.663996 4.544381 5.240644 30 H 4.307106 4.522246 3.735571 4.440714 5.587187 31 H 6.034355 5.332373 3.938161 3.680534 6.027655 32 H 5.114972 4.202809 2.860554 2.406791 4.741946 33 H 5.142391 4.214330 2.860021 2.372974 4.744316 11 12 13 14 15 11 H 0.000000 12 C 2.694770 0.000000 13 N 2.543521 1.284146 0.000000 14 C 3.879258 2.329272 1.405941 0.000000 15 C 4.949448 2.919324 2.480993 1.405476 0.000000 16 C 6.222061 4.279620 3.740267 2.429143 1.392791 17 C 6.639671 5.039445 4.241084 2.836632 2.437120 18 C 5.867269 4.702576 3.691307 2.429373 2.781232 19 C 4.490503 3.516540 2.405946 1.404291 2.412198 20 H 4.123283 3.763139 2.592248 2.145328 3.391359 21 H 6.512599 5.620267 4.550382 3.409121 3.869277 22 C 8.128956 6.529259 5.751583 4.347433 3.823147 23 H 8.542787 7.063283 6.232758 4.861222 4.573428 24 H 8.728122 6.860679 6.254824 4.861719 4.079606 25 H 8.486388 7.079230 6.223280 4.848809 4.316708 26 H 7.077020 4.980949 4.621981 3.409322 2.145814 27 H 4.986222 2.740607 2.735982 2.160318 1.086544 28 H 3.774791 1.095643 2.084790 2.585047 2.691895 29 O 4.535709 2.825885 4.109949 4.965539 5.044920 30 H 5.263194 3.784345 5.066933 5.938511 5.975978 31 H 7.115381 6.815782 7.994009 9.135261 9.380786 32 H 6.144890 6.385824 7.425707 8.689577 9.197004 33 H 6.173713 6.430564 7.473029 8.727416 9.088420 16 17 18 19 20 16 C 0.000000 17 C 1.401206 0.000000 18 C 2.399627 1.401859 0.000000 19 C 2.777941 2.434815 1.391378 0.000000 20 H 3.863878 3.421193 2.160441 1.086004 0.000000 21 H 3.389281 2.155519 1.088082 2.145119 2.481668 22 C 2.536160 1.510952 2.537508 3.821609 4.696527 23 H 3.402657 2.166137 2.703529 4.077151 4.783310 24 H 2.707770 2.166917 3.400815 4.571390 5.519378 25 H 3.062062 2.169869 3.071529 4.316775 5.148282 26 H 1.088190 2.154224 3.388956 3.865991 4.951860 27 H 2.151007 3.416013 3.867336 3.399602 4.290599 28 H 3.970722 4.902666 4.826699 3.855141 4.317213 29 O 6.291094 7.307017 7.239379 6.199289 6.486007 30 H 7.194616 8.240227 8.201326 7.168810 7.437521 31 H 10.677680 11.677623 11.471436 10.285539 10.323344 32 H 10.540750 11.380479 10.964920 9.688500 9.546446 33 H 10.449732 11.414618 11.117529 9.855835 9.818140 21 22 23 24 25 21 H 0.000000 22 C 2.739187 0.000000 23 H 2.499722 1.095436 0.000000 24 H 3.722982 1.095504 1.771731 0.000000 25 H 3.178491 1.098685 1.765205 1.765136 0.000000 26 H 4.293213 2.735886 3.726803 2.507868 3.157940 27 H 4.955350 4.686184 5.515096 4.774641 5.128161 28 H 5.809518 6.317348 6.897142 6.478576 6.949469 29 O 8.191841 8.681477 9.265204 8.735162 9.324893 30 H 9.151520 9.590316 10.178650 9.595789 10.242910 31 H 12.358595 13.086376 13.649667 13.162135 13.693406 32 H 11.757450 12.844248 13.314631 13.056093 13.451301 33 H 11.987906 12.873993 13.468545 13.066630 13.371227 26 27 28 29 30 26 H 0.000000 27 H 2.465187 0.000000 28 H 4.506457 2.302866 0.000000 29 O 6.648354 4.396543 2.430941 0.000000 30 H 7.488634 5.275652 3.392536 0.973752 0.000000 31 H 11.015996 8.688536 6.776689 4.428417 3.611217 32 H 11.044675 8.670881 6.591968 4.543320 3.994653 33 H 10.861981 8.426032 6.639592 4.588975 4.034120 31 32 33 31 H 0.000000 32 H 1.788268 0.000000 33 H 1.786021 1.790173 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.973226 -0.935233 -0.163619 2 8 0 4.581232 -1.212934 -0.172218 3 6 0 3.707960 -0.159978 -0.020538 4 6 0 2.352850 -0.545727 -0.104187 5 6 0 1.337296 0.409363 0.039052 6 6 0 1.700712 1.753392 0.262559 7 6 0 3.031573 2.126658 0.338642 8 6 0 4.049700 1.167836 0.198721 9 1 0 5.089726 1.468016 0.263570 10 1 0 3.300208 3.164904 0.508888 11 1 0 0.902265 2.479231 0.369681 12 6 0 -0.068139 -0.001053 -0.040550 13 7 0 -1.025726 0.847065 0.072388 14 6 0 -2.360011 0.404461 0.051046 15 6 0 -2.794962 -0.801150 0.627834 16 6 0 -4.140135 -1.159698 0.585181 17 6 0 -5.096192 -0.339491 -0.028491 18 6 0 -4.657008 0.867457 -0.590275 19 6 0 -3.318800 1.244778 -0.537701 20 1 0 -2.987272 2.185621 -0.967012 21 1 0 -5.378019 1.527722 -1.067889 22 6 0 -6.557225 -0.724202 -0.047373 23 1 0 -7.069668 -0.306764 -0.920945 24 1 0 -6.685443 -1.811962 -0.069017 25 1 0 -7.083055 -0.354293 0.843569 26 1 0 -4.455699 -2.094875 1.043460 27 1 0 -2.080226 -1.442446 1.136233 28 1 0 -0.251365 -1.067562 -0.212072 29 8 0 2.045864 -1.854625 -0.324957 30 1 0 2.890769 -2.334459 -0.388898 31 1 0 6.474112 -1.892480 -0.316841 32 1 0 6.244720 -0.244385 -0.971872 33 1 0 6.287191 -0.509721 0.798019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4430419 0.1472058 0.1357583 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.9370286097 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000053 -0.000016 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810261857 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0095 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 0.000333153 -0.000061534 -0.000124055 2 8 -0.000183830 0.000240600 0.000223390 3 6 0.000008233 -0.000395782 0.000059780 4 6 -0.000336335 0.000103953 -0.000369771 5 6 0.000292323 -0.000673460 0.000635819 6 6 0.000039472 0.000358660 -0.000172378 7 6 -0.000027506 -0.000030876 0.000117063 8 6 -0.000070198 0.000042095 -0.000016890 9 1 -0.000086342 0.000062340 -0.000075167 10 1 0.000047445 0.000007210 -0.000029427 11 1 0.000058025 -0.000012809 -0.000003396 12 6 0.000589855 0.000530999 0.000199666 13 7 -0.000530432 -0.000159925 -0.000122722 14 6 0.000199299 0.000500377 -0.000072536 15 6 -0.000066987 -0.000501018 -0.000300196 16 6 -0.000074841 -0.000018396 0.000195535 17 6 -0.000187008 -0.000407505 -0.000032574 18 6 0.000140506 0.000512838 -0.000036964 19 6 -0.000007968 -0.000070147 0.000184784 20 1 0.000002728 0.000010012 -0.000083451 21 1 -0.000072604 -0.000019045 0.000021611 22 6 0.000087554 0.000028465 0.000022755 23 1 -0.000004313 -0.000019192 0.000006504 24 1 -0.000023429 -0.000010089 -0.000023198 25 1 0.000030211 0.000044676 -0.000039299 26 1 0.000014956 -0.000025808 -0.000063479 27 1 -0.000018034 -0.000045763 0.000056635 28 1 -0.000209939 -0.000048107 -0.000069105 29 8 0.000256304 -0.000180456 0.000004743 30 1 -0.000017413 0.000153118 -0.000026179 31 1 -0.000125168 0.000060661 -0.000013865 32 1 -0.000085191 0.000019947 -0.000019615 33 1 0.000027473 0.000003961 -0.000034017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673460 RMS 0.000208079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572668 RMS 0.000122970 Search for a local minimum. Step number 21 out of a maximum of 167 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 18 19 20 21 DE= -3.71D-05 DEPred=-2.15D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 1.3466D+00 2.5828D-01 Trust test= 1.73D+00 RLast= 8.61D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00260 0.00534 0.00963 0.01604 0.01900 Eigenvalues --- 0.02004 0.02383 0.02616 0.02645 0.02712 Eigenvalues --- 0.02737 0.02803 0.02821 0.02829 0.02834 Eigenvalues --- 0.02837 0.02842 0.02848 0.02856 0.02860 Eigenvalues --- 0.02872 0.02892 0.02900 0.02975 0.04022 Eigenvalues --- 0.05024 0.07042 0.07084 0.10200 0.10659 Eigenvalues --- 0.15677 0.15829 0.15934 0.15979 0.15992 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16032 0.16055 0.16117 0.16262 0.16817 Eigenvalues --- 0.21012 0.21979 0.22147 0.22628 0.23007 Eigenvalues --- 0.23436 0.24610 0.24911 0.24996 0.25020 Eigenvalues --- 0.25085 0.25282 0.25911 0.28084 0.31306 Eigenvalues --- 0.32002 0.32060 0.32146 0.32176 0.32206 Eigenvalues --- 0.32303 0.33191 0.33202 0.33230 0.33290 Eigenvalues --- 0.33308 0.33345 0.33451 0.33615 0.41768 Eigenvalues --- 0.43747 0.49676 0.49868 0.49992 0.50524 Eigenvalues --- 0.51049 0.52358 0.53403 0.53884 0.54778 Eigenvalues --- 0.55824 0.56108 0.56309 0.56656 0.57119 Eigenvalues --- 0.58369 0.61238 0.82523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-5.56189089D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87217 -0.90807 0.05086 -0.01496 Iteration 1 RMS(Cart)= 0.01355676 RMS(Int)= 0.00019560 Iteration 2 RMS(Cart)= 0.00043856 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68237 0.00012 -0.00016 0.00002 -0.00014 2.68223 R2 2.06204 0.00008 0.00020 0.00000 0.00019 2.06224 R3 2.07376 0.00003 -0.00014 0.00021 0.00007 2.07383 R4 2.07387 0.00004 -0.00010 0.00019 0.00009 2.07396 R5 2.60092 -0.00005 -0.00010 -0.00037 -0.00046 2.60045 R6 2.66721 -0.00007 0.00008 -0.00004 0.00004 2.66725 R7 2.62390 -0.00001 -0.00022 0.00003 -0.00019 2.62371 R8 2.64836 0.00040 -0.00018 0.00070 0.00052 2.64888 R9 2.57460 -0.00013 0.00023 -0.00040 -0.00017 2.57443 R10 2.66474 0.00034 0.00023 0.00053 0.00076 2.66550 R11 2.77090 -0.00033 -0.00013 -0.00057 -0.00070 2.77020 R12 2.61596 -0.00001 -0.00046 0.00017 -0.00029 2.61567 R13 2.04914 0.00004 0.00008 0.00003 0.00010 2.04924 R14 2.65606 0.00007 0.00013 0.00010 0.00023 2.65629 R15 2.05199 0.00004 0.00005 0.00005 0.00010 2.05209 R16 2.04926 0.00011 0.00001 0.00028 0.00029 2.04955 R17 2.42669 -0.00057 -0.00003 -0.00068 -0.00071 2.42597 R18 2.07047 0.00017 -0.00018 0.00066 0.00049 2.07095 R19 2.65684 -0.00011 -0.00038 -0.00001 -0.00039 2.65645 R20 2.65597 0.00057 0.00053 0.00047 0.00100 2.65697 R21 2.65373 0.00001 -0.00043 0.00035 -0.00008 2.65365 R22 2.63199 0.00011 -0.00022 0.00038 0.00016 2.63216 R23 2.05327 -0.00003 -0.00008 0.00001 -0.00006 2.05321 R24 2.64790 0.00003 -0.00017 0.00008 -0.00009 2.64781 R25 2.05638 0.00003 0.00009 0.00002 0.00010 2.05648 R26 2.64913 0.00041 -0.00016 0.00083 0.00067 2.64980 R27 2.85528 -0.00004 -0.00005 -0.00005 -0.00009 2.85519 R28 2.62932 -0.00014 -0.00005 -0.00028 -0.00033 2.62899 R29 2.05618 -0.00001 0.00003 -0.00006 -0.00003 2.05615 R30 2.05225 0.00000 0.00004 -0.00001 0.00003 2.05228 R31 2.07007 0.00000 0.00005 -0.00004 0.00001 2.07008 R32 2.07020 0.00002 0.00006 -0.00001 0.00005 2.07025 R33 2.07621 0.00002 -0.00002 0.00004 0.00002 2.07624 R34 1.84012 0.00004 0.00003 -0.00003 0.00000 1.84012 A1 1.85217 0.00005 0.00118 -0.00109 0.00009 1.85226 A2 1.94048 0.00002 0.00034 0.00013 0.00047 1.94094 A3 1.94091 0.00003 -0.00130 0.00110 -0.00020 1.94071 A4 1.91270 -0.00013 -0.00113 -0.00090 -0.00203 1.91067 A5 1.90907 0.00001 0.00087 0.00045 0.00131 1.91038 A6 1.90764 0.00001 0.00006 0.00026 0.00032 1.90797 A7 2.06221 -0.00021 0.00107 -0.00187 -0.00080 2.06141 A8 1.97529 0.00032 -0.00018 0.00126 0.00107 1.97636 A9 2.20538 -0.00035 0.00040 -0.00147 -0.00107 2.20431 A10 2.10252 0.00003 -0.00021 0.00022 0.00000 2.10252 A11 2.09834 0.00007 0.00008 0.00027 0.00035 2.09870 A12 2.08117 -0.00001 -0.00031 0.00021 -0.00010 2.08107 A13 2.10367 -0.00007 0.00024 -0.00049 -0.00025 2.10342 A14 2.07032 -0.00020 0.00007 -0.00068 -0.00061 2.06971 A15 2.09239 -0.00005 -0.00021 0.00001 -0.00020 2.09219 A16 2.12047 0.00025 0.00014 0.00068 0.00082 2.12129 A17 2.11004 0.00002 -0.00018 0.00030 0.00013 2.11016 A18 2.05318 0.00000 0.00023 -0.00022 0.00001 2.05319 A19 2.11997 -0.00002 -0.00005 -0.00008 -0.00013 2.11984 A20 2.10249 0.00005 0.00011 0.00011 0.00023 2.10271 A21 2.09934 -0.00002 0.00017 -0.00007 0.00011 2.09944 A22 2.08136 -0.00003 -0.00028 -0.00005 -0.00033 2.08103 A23 2.08266 0.00002 0.00012 -0.00021 -0.00009 2.08257 A24 2.10621 -0.00007 0.00048 -0.00041 0.00007 2.10628 A25 2.09432 0.00005 -0.00060 0.00062 0.00002 2.09434 A26 2.12364 0.00017 0.00040 0.00036 0.00075 2.12440 A27 2.02778 -0.00023 -0.00102 -0.00041 -0.00144 2.02635 A28 2.13170 0.00006 0.00064 0.00001 0.00066 2.13236 A29 2.09260 0.00023 0.00096 -0.00043 0.00052 2.09312 A30 2.16218 0.00020 0.00187 -0.00072 0.00114 2.16332 A31 2.05550 -0.00024 -0.00133 0.00017 -0.00116 2.05434 A32 2.06469 0.00004 -0.00055 0.00061 0.00006 2.06475 A33 2.10266 -0.00013 -0.00001 -0.00059 -0.00059 2.10207 A34 2.08833 0.00013 0.00073 0.00026 0.00098 2.08931 A35 2.09175 0.00000 -0.00072 0.00034 -0.00038 2.09137 A36 2.11965 0.00001 0.00032 0.00005 0.00037 2.12002 A37 2.08107 -0.00006 -0.00022 -0.00032 -0.00054 2.08053 A38 2.08246 0.00005 -0.00011 0.00026 0.00016 2.08262 A39 2.05525 0.00005 -0.00019 0.00033 0.00014 2.05538 A40 2.11321 0.00001 0.00027 -0.00011 0.00016 2.11337 A41 2.11431 -0.00007 -0.00012 -0.00026 -0.00037 2.11393 A42 2.11724 -0.00002 -0.00016 -0.00027 -0.00043 2.11681 A43 2.08375 -0.00001 -0.00019 0.00003 -0.00016 2.08359 A44 2.08214 0.00003 0.00036 0.00024 0.00060 2.08274 A45 2.10625 0.00005 0.00062 -0.00012 0.00050 2.10675 A46 2.06657 -0.00011 -0.00064 -0.00033 -0.00098 2.06560 A47 2.11018 0.00006 0.00003 0.00046 0.00049 2.11067 A48 1.94473 0.00005 0.00015 0.00024 0.00038 1.94512 A49 1.94576 -0.00002 0.00030 -0.00015 0.00015 1.94591 A50 1.94650 -0.00009 -0.00070 -0.00034 -0.00105 1.94546 A51 1.88375 0.00000 0.00009 0.00005 0.00014 1.88389 A52 1.86972 0.00002 0.00003 0.00007 0.00010 1.86982 A53 1.86953 0.00005 0.00015 0.00015 0.00030 1.86983 A54 1.86350 -0.00023 0.00061 -0.00204 -0.00142 1.86208 D1 -3.12172 0.00008 -0.02083 -0.00122 -0.02206 3.13940 D2 -1.04309 -0.00003 -0.02129 -0.00290 -0.02419 -1.06728 D3 1.08696 0.00002 -0.02188 -0.00170 -0.02359 1.06337 D4 3.09533 0.00021 0.03707 0.00994 0.04701 -3.14085 D5 -0.04961 0.00024 0.03952 0.01101 0.05053 0.00092 D6 3.13392 0.00007 0.00245 0.00299 0.00544 3.13937 D7 -0.00737 0.00008 0.00374 0.00249 0.00622 -0.00115 D8 -0.00454 0.00004 0.00016 0.00199 0.00215 -0.00239 D9 3.13735 0.00005 0.00145 0.00148 0.00293 3.14028 D10 -3.13666 -0.00004 -0.00185 -0.00201 -0.00385 -3.14051 D11 0.00359 -0.00002 -0.00072 -0.00158 -0.00230 0.00129 D12 0.00136 -0.00001 0.00077 -0.00086 -0.00009 0.00127 D13 -3.14158 0.00002 0.00189 -0.00043 0.00146 -3.14012 D14 0.00339 -0.00004 -0.00079 -0.00157 -0.00236 0.00104 D15 -3.13471 -0.00012 -0.00160 -0.00362 -0.00522 -3.13993 D16 -3.13850 -0.00005 -0.00209 -0.00106 -0.00315 3.14154 D17 0.00658 -0.00013 -0.00290 -0.00311 -0.00601 0.00058 D18 0.00309 -0.00008 0.00188 -0.00292 -0.00103 0.00206 D19 -3.13821 -0.00007 0.00317 -0.00342 -0.00025 -3.13846 D20 0.00087 0.00001 0.00049 0.00006 0.00055 0.00142 D21 3.14015 0.00002 0.00069 0.00064 0.00133 3.14148 D22 3.13891 0.00009 0.00131 0.00214 0.00345 -3.14082 D23 -0.00499 0.00009 0.00152 0.00272 0.00424 -0.00075 D24 -3.12921 0.00008 0.00514 0.00312 0.00826 -3.12094 D25 0.00134 0.00001 0.00678 -0.00090 0.00588 0.00723 D26 0.01598 0.00000 0.00430 0.00102 0.00532 0.02130 D27 -3.13666 -0.00007 0.00594 -0.00300 0.00294 -3.13372 D28 -0.00406 0.00002 0.00044 0.00106 0.00151 -0.00255 D29 3.13920 0.00002 0.00009 0.00105 0.00114 3.14034 D30 3.13994 0.00002 0.00023 0.00046 0.00069 3.14063 D31 0.00001 0.00001 -0.00012 0.00045 0.00032 0.00033 D32 0.00292 -0.00002 -0.00107 -0.00066 -0.00173 0.00118 D33 -3.13734 -0.00004 -0.00219 -0.00108 -0.00327 -3.14061 D34 -3.14032 -0.00002 -0.00072 -0.00065 -0.00137 3.14150 D35 0.00260 -0.00004 -0.00183 -0.00107 -0.00290 -0.00030 D36 -3.09119 -0.00004 0.00205 -0.00317 -0.00112 -3.09231 D37 0.06211 0.00004 0.00033 0.00109 0.00142 0.06352 D38 0.63932 -0.00001 0.00246 -0.00634 -0.00388 0.63544 D39 -2.54654 0.00003 0.00215 -0.00483 -0.00268 -2.54922 D40 3.12211 0.00001 -0.00049 0.00064 0.00015 3.12226 D41 0.01266 0.00001 -0.00059 0.00034 -0.00025 0.01241 D42 0.02501 -0.00002 -0.00017 -0.00086 -0.00103 0.02398 D43 -3.08445 -0.00002 -0.00027 -0.00116 -0.00143 -3.08587 D44 -3.14027 -0.00001 0.00093 -0.00085 0.00008 -3.14019 D45 0.02160 -0.00003 0.00041 -0.00123 -0.00082 0.02078 D46 -0.04042 0.00002 0.00071 0.00053 0.00125 -0.03917 D47 3.12145 0.00001 0.00019 0.00015 0.00035 3.12180 D48 0.00052 -0.00001 -0.00064 0.00039 -0.00025 0.00026 D49 -3.13516 0.00003 0.00038 0.00086 0.00124 -3.13392 D50 3.10991 -0.00001 -0.00052 0.00069 0.00017 3.11008 D51 -0.02577 0.00004 0.00050 0.00116 0.00166 -0.02411 D52 -0.01100 0.00004 0.00087 0.00042 0.00129 -0.00970 D53 -3.12145 0.00008 0.00245 0.00151 0.00396 -3.11750 D54 3.12468 -0.00001 -0.00015 -0.00005 -0.00020 3.12448 D55 0.01422 0.00003 0.00142 0.00103 0.00246 0.01668 D56 -0.00455 -0.00003 -0.00031 -0.00075 -0.00106 -0.00561 D57 -3.13479 -0.00003 -0.00097 -0.00069 -0.00166 -3.13645 D58 3.10589 -0.00007 -0.00188 -0.00183 -0.00371 3.10217 D59 -0.02435 -0.00008 -0.00254 -0.00178 -0.00432 -0.02867 D60 -2.65020 -0.00002 -0.00080 0.00066 -0.00014 -2.65034 D61 -0.54438 0.00000 -0.00038 0.00078 0.00040 -0.54398 D62 1.54453 -0.00001 -0.00046 0.00064 0.00017 1.54470 D63 0.52359 0.00002 0.00083 0.00177 0.00260 0.52619 D64 2.62940 0.00004 0.00125 0.00189 0.00314 2.63255 D65 -1.56487 0.00003 0.00117 0.00175 0.00292 -1.56195 D66 0.03074 0.00000 -0.00047 0.00026 -0.00021 0.03054 D67 -3.13163 0.00001 0.00005 0.00064 0.00070 -3.13093 D68 -3.12219 0.00000 0.00019 0.00021 0.00039 -3.12180 D69 -0.00139 0.00002 0.00071 0.00059 0.00130 -0.00009 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.078929 0.001800 NO RMS Displacement 0.013527 0.001200 NO Predicted change in Energy=-1.624501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228637 0.606280 -0.237591 2 8 0 0.065635 -0.215077 0.881966 3 6 0 1.149327 0.116645 1.662492 4 6 0 1.347696 -0.767551 2.744632 5 6 0 2.413223 -0.568038 3.633273 6 6 0 3.272984 0.529731 3.420471 7 6 0 3.071643 1.395095 2.359112 8 6 0 2.003686 1.193575 1.467650 9 1 0 1.853697 1.875948 0.638088 10 1 0 3.739040 2.237798 2.205319 11 1 0 4.092112 0.669632 4.117184 12 6 0 2.612874 -1.492606 4.753208 13 7 0 3.563263 -1.330691 5.600917 14 6 0 3.756685 -2.272866 6.626093 15 6 0 3.564232 -3.656569 6.467399 16 6 0 3.799632 -4.528021 7.528184 17 6 0 4.231370 -4.060820 8.776612 18 6 0 4.432236 -2.680903 8.923862 19 6 0 4.217728 -1.802736 7.866388 20 1 0 4.384525 -0.736060 7.983939 21 1 0 4.771991 -2.290026 9.880770 22 6 0 4.513773 -5.016590 9.912207 23 1 0 4.353491 -4.540503 10.885675 24 1 0 3.871663 -5.902685 9.860135 25 1 0 5.554169 -5.369141 9.891710 26 1 0 3.651165 -5.595996 7.381010 27 1 0 3.258253 -4.050450 5.502134 28 1 0 1.896990 -2.318823 4.829844 29 8 0 0.493320 -1.815218 2.913089 30 1 0 -0.158566 -1.763241 2.191607 31 1 0 -1.110016 0.169809 -0.710428 32 1 0 -0.451504 1.635124 0.072483 33 1 0 0.603551 0.614900 -0.953045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419377 0.000000 3 C 2.397675 1.376100 0.000000 4 C 3.642237 2.327753 1.411445 0.000000 5 C 4.831360 3.633929 2.439303 1.401725 0.000000 6 C 5.064448 4.157624 2.787660 2.417939 1.410522 7 C 4.272815 3.716275 2.411434 2.792428 2.431233 8 C 2.869848 2.466448 1.388405 2.430436 2.821511 9 H 2.591329 2.762070 2.154226 3.417843 3.906056 10 H 4.936813 4.611048 3.391248 3.878338 3.416074 11 H 6.134897 5.240408 3.871859 3.388394 2.141184 12 C 6.114539 4.806976 3.779442 2.482087 1.465926 13 N 7.226239 5.978837 4.840770 3.658446 2.403301 14 C 8.442892 7.131153 6.094703 4.809879 3.697066 15 C 8.804239 7.435127 6.569325 5.207538 4.346966 16 C 10.143730 8.758792 7.937467 6.560145 5.724852 17 C 11.087351 9.719492 8.806867 7.452918 6.477586 18 C 10.791735 9.477321 8.445783 7.166463 6.044084 19 C 9.552382 8.279051 7.182439 5.961633 4.764450 20 H 9.522431 8.328401 7.152223 6.055878 4.779389 21 H 11.652300 10.365022 9.298163 8.060284 6.896394 22 C 12.534972 11.152834 10.282382 8.913614 7.976649 23 H 13.084813 11.711926 10.817707 9.462904 8.493671 24 H 12.694218 11.289033 10.528286 9.130739 8.328224 25 H 13.105314 11.741545 10.826657 9.484185 8.490240 26 H 10.562395 9.167764 8.461377 7.079256 6.392057 27 H 8.172391 6.800650 6.046081 4.693769 4.041523 28 H 6.225224 4.833772 4.064803 2.656366 2.182550 29 O 4.038770 2.620845 2.392996 1.362330 2.400031 30 H 3.394193 2.040157 2.350430 1.888402 3.181353 31 H 1.091289 2.016435 3.276921 4.342400 5.641398 32 H 1.097423 2.084692 2.719664 4.018750 5.073441 33 H 1.097491 2.084582 2.717934 4.017181 5.070362 6 7 8 9 10 6 C 0.000000 7 C 1.384152 0.000000 8 C 2.421842 1.405649 0.000000 9 H 3.401225 2.162530 1.084575 0.000000 10 H 2.147393 1.085919 2.155461 2.478239 0.000000 11 H 1.084413 2.158349 3.414100 4.309270 2.497806 12 C 2.510334 3.779018 4.287373 5.371938 4.655739 13 N 2.880933 4.263906 5.088034 6.151001 4.929005 14 C 4.285385 5.668363 6.457457 7.529290 6.315824 15 C 5.185913 6.529929 7.138396 8.216784 7.275950 16 C 6.536935 7.895098 8.525970 9.605775 8.608883 17 C 7.118982 8.502722 9.273196 10.350561 9.115748 18 C 6.476059 7.846076 8.746687 9.801419 8.355415 19 C 5.108729 6.470681 7.404304 8.448057 6.971567 20 H 4.864462 6.156635 7.200966 8.196902 6.530921 21 H 7.206491 8.546732 9.517330 10.549831 8.971105 22 C 8.628086 10.011927 10.778554 11.857165 10.612373 23 H 9.088676 10.467890 11.273883 12.346370 11.030480 24 H 9.121604 10.495855 11.148097 12.232149 11.175028 25 H 9.048615 10.423908 11.253442 12.321296 10.965437 26 H 7.304343 8.627320 9.153158 10.223886 9.389560 27 H 5.031062 6.290259 6.734300 7.794479 7.116333 28 H 3.463228 4.612755 4.863401 5.930328 5.571721 29 O 3.671887 4.154606 3.663786 4.544333 5.240475 30 H 4.306201 4.520774 3.733927 4.439181 5.585681 31 H 6.033620 5.330073 3.935385 3.676004 6.024243 32 H 5.128619 4.207001 2.858218 2.385762 4.740555 33 H 5.124526 4.203637 2.855697 2.384284 4.737125 11 12 13 14 15 11 H 0.000000 12 C 2.695913 0.000000 13 N 2.546063 1.283770 0.000000 14 C 3.881420 2.329121 1.405735 0.000000 15 C 4.951584 2.919978 2.482035 1.406007 0.000000 16 C 6.223830 4.280495 3.740742 2.429267 1.392877 17 C 6.641298 5.040142 4.240874 2.836695 2.437408 18 C 5.869065 4.702817 3.690549 2.429529 2.782007 19 C 4.492762 3.516195 2.404893 1.404249 2.412659 20 H 4.124714 3.761480 2.589759 2.144692 3.391481 21 H 6.514655 5.620459 4.549559 3.409408 3.870041 22 C 8.129773 6.530479 5.751221 4.347385 3.823347 23 H 8.545542 7.065874 6.233460 4.862345 4.574432 24 H 8.730718 6.863968 6.256132 4.862905 4.080467 25 H 8.482307 7.076931 6.219622 4.845836 4.314934 26 H 7.078495 4.982089 4.622693 3.409433 2.145605 27 H 4.989246 2.742256 2.738590 2.161371 1.086510 28 H 3.775885 1.095900 2.085048 2.585940 2.692740 29 O 4.536037 2.825354 4.108982 4.964412 5.045215 30 H 5.262602 3.783638 5.065817 5.937471 5.977149 31 H 7.114619 6.817247 7.995256 9.136519 9.381416 32 H 6.159240 6.409547 7.448355 8.713842 9.220797 33 H 6.154696 6.406269 7.449808 8.701998 9.059474 16 17 18 19 20 16 C 0.000000 17 C 1.401159 0.000000 18 C 2.399990 1.402213 0.000000 19 C 2.777835 2.434674 1.391202 0.000000 20 H 3.863778 3.421377 2.160590 1.086019 0.000000 21 H 3.389507 2.155724 1.088067 2.145319 2.482521 22 C 2.536190 1.510901 2.537500 3.821240 4.696580 23 H 3.402890 2.166369 2.704260 4.077977 4.784854 24 H 2.707930 2.166998 3.401578 4.572130 5.520612 25 H 3.061395 2.169088 3.069542 4.313612 5.145201 26 H 1.088243 2.154323 3.389430 3.865930 4.951800 27 H 2.150825 3.416032 3.868090 3.400369 4.291041 28 H 3.972612 4.905187 4.829033 3.856523 4.317556 29 O 6.292067 7.307301 7.238361 6.197301 6.482251 30 H 7.196554 8.240916 8.200050 7.166355 7.432758 31 H 10.679372 11.680435 11.474436 10.287739 10.324854 32 H 10.566172 11.407671 10.992084 9.714194 9.570832 33 H 10.420932 11.388137 11.093892 9.833089 9.797476 21 22 23 24 25 21 H 0.000000 22 C 2.738944 0.000000 23 H 2.499925 1.095440 0.000000 24 H 3.723214 1.095528 1.771843 0.000000 25 H 3.176927 1.098697 1.765285 1.765359 0.000000 26 H 4.293540 2.736194 3.726929 2.507736 3.158560 27 H 4.956102 4.685990 5.515634 4.774854 5.126262 28 H 5.811911 6.321069 6.902416 6.484384 6.949956 29 O 8.190302 8.683345 9.267698 8.739682 9.324361 30 H 9.149377 9.592846 10.181289 9.601253 10.243507 31 H 12.362131 13.090688 13.656741 13.169249 13.692943 32 H 11.785338 12.873206 13.347339 13.088410 13.473866 33 H 11.966037 12.847460 13.446023 13.041639 13.338894 26 27 28 29 30 26 H 0.000000 27 H 2.464401 0.000000 28 H 4.508375 2.302942 0.000000 29 O 6.650458 4.398212 2.428550 0.000000 30 H 7.492260 5.278784 3.390320 0.973752 0.000000 31 H 11.017474 8.688400 6.777167 4.431805 3.614381 32 H 11.069578 8.693052 6.616767 4.567997 4.015643 33 H 10.831420 8.395372 6.612225 4.567781 4.015622 31 32 33 31 H 0.000000 32 H 1.787103 0.000000 33 H 1.786976 1.790449 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.973865 -0.936398 -0.137343 2 8 0 4.582176 -1.209162 -0.195944 3 6 0 3.708170 -0.159000 -0.031857 4 6 0 2.352789 -0.545458 -0.107820 5 6 0 1.337021 0.408805 0.041953 6 6 0 1.701425 1.752708 0.267134 7 6 0 3.032387 2.126107 0.337760 8 6 0 4.050405 1.168352 0.188787 9 1 0 5.090767 1.469397 0.246424 10 1 0 3.301679 3.163848 0.510369 11 1 0 0.903362 2.478076 0.380665 12 6 0 -0.068004 -0.001946 -0.036333 13 7 0 -1.026064 0.845489 0.073402 14 6 0 -2.360026 0.402565 0.052063 15 6 0 -2.796086 -0.803893 0.627533 16 6 0 -4.141723 -1.160879 0.583604 17 6 0 -5.096855 -0.339052 -0.029233 18 6 0 -4.656297 0.867945 -0.590720 19 6 0 -3.317841 1.243591 -0.537159 20 1 0 -2.984492 2.184348 -0.965284 21 1 0 -5.376569 1.528511 -1.068998 22 6 0 -6.558896 -0.719859 -0.044915 23 1 0 -7.072242 -0.302190 -0.917851 24 1 0 -6.690234 -1.807308 -0.064553 25 1 0 -7.081135 -0.346817 0.846848 26 1 0 -4.458279 -2.095860 1.041727 27 1 0 -2.082656 -1.447070 1.135316 28 1 0 -0.249558 -1.069219 -0.206520 29 8 0 2.045388 -1.854477 -0.326716 30 1 0 2.890912 -2.332460 -0.396110 31 1 0 6.476850 -1.893162 -0.287407 32 1 0 6.274934 -0.236898 -0.927529 33 1 0 6.256580 -0.524036 0.839651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4441891 0.1471668 0.1357345 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.9151969664 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000226 0.000037 0.000042 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810278835 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0095 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 -0.000014169 -0.000003187 -0.000109251 2 8 -0.000082389 -0.000040024 0.000032858 3 6 0.000059114 -0.000139568 0.000182283 4 6 -0.000048920 0.000083065 -0.000212117 5 6 0.000186789 -0.000141034 0.000297952 6 6 -0.000002502 0.000035917 -0.000008732 7 6 -0.000048672 0.000062823 -0.000050809 8 6 0.000122507 0.000128169 0.000035216 9 1 0.000003793 -0.000043366 0.000004391 10 1 0.000024529 -0.000007359 0.000014043 11 1 0.000003852 0.000002661 0.000012026 12 6 0.000039679 0.000252585 -0.000044108 13 7 -0.000121200 -0.000160511 -0.000067092 14 6 0.000061232 0.000111157 -0.000029915 15 6 -0.000016746 -0.000097109 -0.000085955 16 6 -0.000026355 -0.000059731 0.000052137 17 6 -0.000036145 -0.000118736 0.000011985 18 6 0.000016134 0.000140496 -0.000035091 19 6 0.000039191 0.000030848 0.000145861 20 1 -0.000001031 0.000000198 -0.000021091 21 1 -0.000010264 0.000000406 -0.000008396 22 6 0.000013458 0.000008916 -0.000007205 23 1 -0.000009242 -0.000010924 -0.000000330 24 1 -0.000000704 -0.000004923 -0.000014403 25 1 0.000005145 0.000005522 0.000007654 26 1 0.000010131 -0.000003263 -0.000011415 27 1 0.000004744 0.000021717 0.000009783 28 1 -0.000040421 -0.000010800 -0.000002454 29 8 0.000041655 -0.000037898 -0.000077096 30 1 -0.000114917 -0.000035915 -0.000011955 31 1 -0.000029991 0.000020862 -0.000015698 32 1 -0.000018949 0.000006899 -0.000001305 33 1 -0.000009335 0.000002104 0.000008229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297952 RMS 0.000075573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209347 RMS 0.000049086 Search for a local minimum. Step number 22 out of a maximum of 167 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 18 19 20 21 22 DE= -1.70D-05 DEPred=-1.62D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 1.3466D+00 2.4967D-01 Trust test= 1.05D+00 RLast= 8.32D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00267 0.00530 0.00966 0.01476 0.01864 Eigenvalues --- 0.01981 0.02364 0.02615 0.02645 0.02709 Eigenvalues --- 0.02735 0.02802 0.02824 0.02832 0.02834 Eigenvalues --- 0.02837 0.02847 0.02849 0.02857 0.02866 Eigenvalues --- 0.02872 0.02892 0.02907 0.02971 0.04021 Eigenvalues --- 0.05014 0.07040 0.07090 0.10197 0.10631 Eigenvalues --- 0.15645 0.15795 0.15933 0.15979 0.15995 Eigenvalues --- 0.15998 0.16001 0.16001 0.16006 0.16009 Eigenvalues --- 0.16030 0.16065 0.16149 0.16267 0.16860 Eigenvalues --- 0.20917 0.21993 0.22150 0.22663 0.22991 Eigenvalues --- 0.23412 0.24622 0.24894 0.24992 0.25010 Eigenvalues --- 0.25039 0.25451 0.26272 0.27437 0.31306 Eigenvalues --- 0.32004 0.32062 0.32142 0.32173 0.32201 Eigenvalues --- 0.32295 0.33182 0.33201 0.33208 0.33287 Eigenvalues --- 0.33307 0.33348 0.33461 0.33591 0.41784 Eigenvalues --- 0.43704 0.49500 0.49889 0.50002 0.50432 Eigenvalues --- 0.51053 0.52303 0.53421 0.53824 0.54577 Eigenvalues --- 0.55553 0.56085 0.56321 0.56658 0.57115 Eigenvalues --- 0.58508 0.60440 0.82324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.24986710D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00200 0.14543 -0.24410 0.22023 -0.12356 Iteration 1 RMS(Cart)= 0.00182184 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68223 0.00012 0.00014 0.00017 0.00031 2.68254 R2 2.06224 0.00002 0.00007 0.00002 0.00010 2.06233 R3 2.07383 0.00001 -0.00008 0.00010 0.00002 2.07385 R4 2.07396 -0.00001 -0.00003 0.00000 -0.00003 2.07393 R5 2.60045 0.00018 0.00007 0.00028 0.00034 2.60079 R6 2.66725 -0.00014 -0.00010 -0.00022 -0.00032 2.66692 R7 2.62371 0.00014 0.00011 0.00014 0.00025 2.62395 R8 2.64888 0.00021 0.00032 0.00018 0.00050 2.64937 R9 2.57443 0.00009 0.00006 0.00007 0.00014 2.57457 R10 2.66550 0.00005 0.00018 -0.00003 0.00014 2.66564 R11 2.77020 -0.00016 -0.00033 -0.00010 -0.00043 2.76977 R12 2.61567 0.00005 0.00004 0.00004 0.00008 2.61574 R13 2.04924 0.00001 0.00001 0.00003 0.00005 2.04929 R14 2.65629 -0.00001 0.00001 -0.00007 -0.00006 2.65623 R15 2.05209 0.00001 0.00001 0.00002 0.00003 2.05211 R16 2.04955 -0.00003 0.00002 -0.00008 -0.00006 2.04949 R17 2.42597 -0.00009 -0.00013 -0.00011 -0.00024 2.42574 R18 2.07095 0.00003 0.00008 0.00011 0.00019 2.07114 R19 2.65645 -0.00001 0.00022 -0.00049 -0.00027 2.65618 R20 2.65697 0.00011 0.00025 0.00006 0.00031 2.65728 R21 2.65365 0.00008 0.00006 0.00008 0.00015 2.65379 R22 2.63216 0.00006 0.00013 0.00000 0.00012 2.63228 R23 2.05321 -0.00002 -0.00003 -0.00003 -0.00006 2.05314 R24 2.64781 0.00002 -0.00002 0.00003 0.00001 2.64782 R25 2.05648 0.00000 0.00003 -0.00001 0.00001 2.05650 R26 2.64980 0.00014 0.00021 0.00011 0.00032 2.65012 R27 2.85519 -0.00001 -0.00002 -0.00003 -0.00005 2.85514 R28 2.62899 -0.00005 -0.00006 -0.00009 -0.00015 2.62884 R29 2.05615 -0.00001 -0.00001 -0.00002 -0.00003 2.05612 R30 2.05228 0.00000 0.00001 -0.00001 0.00000 2.05228 R31 2.07008 0.00000 0.00000 -0.00001 -0.00001 2.07008 R32 2.07025 0.00000 0.00000 0.00002 0.00001 2.07026 R33 2.07624 0.00000 -0.00001 0.00002 0.00001 2.07625 R34 1.84012 0.00008 0.00009 0.00008 0.00017 1.84029 A1 1.85226 0.00003 0.00031 -0.00016 0.00015 1.85241 A2 1.94094 0.00000 0.00004 -0.00006 -0.00001 1.94093 A3 1.94071 0.00000 -0.00020 0.00025 0.00005 1.94076 A4 1.91067 -0.00003 -0.00023 -0.00015 -0.00038 1.91029 A5 1.91038 0.00000 0.00002 0.00007 0.00010 1.91048 A6 1.90797 0.00000 0.00005 0.00003 0.00009 1.90806 A7 2.06141 0.00018 0.00023 0.00032 0.00055 2.06196 A8 1.97636 -0.00009 0.00008 -0.00026 -0.00018 1.97618 A9 2.20431 0.00009 -0.00009 0.00026 0.00016 2.20447 A10 2.10252 0.00000 0.00002 0.00000 0.00002 2.10253 A11 2.09870 0.00002 0.00006 0.00004 0.00011 2.09880 A12 2.08107 -0.00005 -0.00010 -0.00010 -0.00019 2.08088 A13 2.10342 0.00003 0.00003 0.00005 0.00009 2.10350 A14 2.06971 -0.00005 -0.00016 -0.00008 -0.00025 2.06946 A15 2.09219 -0.00001 -0.00008 0.00001 -0.00007 2.09212 A16 2.12129 0.00006 0.00025 0.00007 0.00032 2.12161 A17 2.11016 0.00001 0.00007 0.00007 0.00014 2.11030 A18 2.05319 -0.00001 -0.00004 -0.00005 -0.00009 2.05310 A19 2.11984 0.00000 -0.00003 -0.00002 -0.00005 2.11979 A20 2.10271 -0.00001 0.00000 -0.00005 -0.00004 2.10267 A21 2.09944 -0.00002 -0.00003 -0.00011 -0.00015 2.09930 A22 2.08103 0.00003 0.00003 0.00016 0.00019 2.08122 A23 2.08257 0.00002 0.00001 0.00002 0.00003 2.08260 A24 2.10628 -0.00003 -0.00009 -0.00013 -0.00023 2.10605 A25 2.09434 0.00001 0.00008 0.00011 0.00019 2.09453 A26 2.12440 0.00002 0.00016 0.00004 0.00020 2.12460 A27 2.02635 -0.00003 -0.00025 -0.00005 -0.00029 2.02605 A28 2.13236 0.00001 0.00009 0.00001 0.00010 2.13246 A29 2.09312 0.00020 0.00091 -0.00011 0.00080 2.09392 A30 2.16332 0.00000 0.00012 -0.00014 -0.00002 2.16330 A31 2.05434 -0.00002 -0.00009 0.00004 -0.00006 2.05428 A32 2.06475 0.00002 -0.00003 0.00012 0.00009 2.06484 A33 2.10207 -0.00001 -0.00007 -0.00002 -0.00009 2.10198 A34 2.08931 -0.00001 0.00017 -0.00024 -0.00007 2.08924 A35 2.09137 0.00002 -0.00010 0.00027 0.00016 2.09153 A36 2.12002 -0.00002 0.00005 -0.00008 -0.00003 2.11999 A37 2.08053 0.00000 -0.00010 0.00004 -0.00006 2.08047 A38 2.08262 0.00002 0.00004 0.00004 0.00008 2.08270 A39 2.05538 0.00001 0.00000 0.00005 0.00005 2.05543 A40 2.11337 -0.00001 0.00005 -0.00007 -0.00002 2.11335 A41 2.11393 0.00000 -0.00006 0.00002 -0.00005 2.11388 A42 2.11681 0.00002 -0.00002 0.00006 0.00004 2.11684 A43 2.08359 0.00000 -0.00004 0.00001 -0.00003 2.08356 A44 2.08274 -0.00001 0.00006 -0.00007 -0.00001 2.08273 A45 2.10675 -0.00002 0.00008 -0.00014 -0.00007 2.10669 A46 2.06560 -0.00001 -0.00016 -0.00002 -0.00019 2.06541 A47 2.11067 0.00003 0.00009 0.00016 0.00025 2.11092 A48 1.94512 0.00001 0.00005 0.00005 0.00010 1.94521 A49 1.94591 -0.00002 0.00000 -0.00009 -0.00009 1.94582 A50 1.94546 0.00000 -0.00017 0.00011 -0.00006 1.94539 A51 1.88389 0.00000 0.00004 -0.00003 0.00001 1.88390 A52 1.86982 0.00000 0.00003 -0.00003 0.00000 1.86982 A53 1.86983 0.00001 0.00006 -0.00001 0.00005 1.86987 A54 1.86208 0.00015 0.00012 0.00055 0.00067 1.86275 D1 3.13940 0.00002 0.00280 -0.00080 0.00200 3.14140 D2 -1.06728 0.00000 0.00274 -0.00111 0.00163 -1.06564 D3 1.06337 0.00000 0.00270 -0.00093 0.00177 1.06514 D4 -3.14085 0.00000 -0.00075 0.00044 -0.00031 -3.14116 D5 0.00092 0.00001 -0.00056 0.00049 -0.00007 0.00085 D6 3.13937 0.00003 0.00047 0.00094 0.00142 3.14079 D7 -0.00115 0.00002 0.00063 0.00057 0.00120 0.00005 D8 -0.00239 0.00002 0.00030 0.00090 0.00119 -0.00119 D9 3.14028 0.00002 0.00045 0.00052 0.00097 3.14125 D10 -3.14051 -0.00002 -0.00025 -0.00057 -0.00082 -3.14133 D11 0.00129 -0.00002 -0.00021 -0.00083 -0.00104 0.00025 D12 0.00127 -0.00001 -0.00005 -0.00051 -0.00056 0.00071 D13 -3.14012 -0.00002 -0.00001 -0.00077 -0.00078 -3.14090 D14 0.00104 -0.00002 -0.00034 -0.00069 -0.00102 0.00001 D15 -3.13993 -0.00003 -0.00078 -0.00112 -0.00189 3.14137 D16 3.14154 -0.00001 -0.00049 -0.00031 -0.00080 3.14074 D17 0.00058 -0.00003 -0.00093 -0.00074 -0.00167 -0.00109 D18 0.00206 -0.00004 -0.00108 -0.00138 -0.00246 -0.00040 D19 -3.13846 -0.00004 -0.00093 -0.00175 -0.00268 -3.14113 D20 0.00142 0.00001 0.00014 0.00011 0.00025 0.00167 D21 3.14148 0.00000 0.00019 0.00001 0.00020 -3.14151 D22 -3.14082 0.00002 0.00058 0.00055 0.00113 -3.13968 D23 -0.00075 0.00002 0.00063 0.00045 0.00108 0.00033 D24 -3.12094 -0.00003 -0.00044 -0.00085 -0.00129 -3.12224 D25 0.00723 -0.00002 -0.00059 -0.00039 -0.00097 0.00625 D26 0.02130 -0.00004 -0.00089 -0.00130 -0.00219 0.01911 D27 -3.13372 -0.00003 -0.00104 -0.00083 -0.00187 -3.13559 D28 -0.00255 0.00001 0.00010 0.00027 0.00037 -0.00218 D29 3.14034 0.00001 0.00012 0.00034 0.00046 3.14080 D30 3.14063 0.00001 0.00005 0.00037 0.00043 3.14106 D31 0.00033 0.00001 0.00007 0.00045 0.00051 0.00085 D32 0.00118 0.00000 -0.00015 -0.00007 -0.00022 0.00097 D33 -3.14061 0.00000 -0.00019 0.00019 0.00000 -3.14061 D34 3.14150 -0.00001 -0.00016 -0.00014 -0.00030 3.14119 D35 -0.00030 0.00000 -0.00021 0.00012 -0.00008 -0.00038 D36 -3.09231 -0.00001 0.00005 -0.00031 -0.00026 -3.09257 D37 0.06352 -0.00002 0.00021 -0.00081 -0.00060 0.06293 D38 0.63544 0.00001 0.00023 -0.00027 -0.00004 0.63540 D39 -2.54922 0.00002 0.00006 0.00034 0.00039 -2.54883 D40 3.12226 0.00001 -0.00018 0.00057 0.00039 3.12265 D41 0.01241 0.00001 -0.00008 0.00030 0.00022 0.01263 D42 0.02398 0.00000 -0.00001 -0.00003 -0.00005 0.02393 D43 -3.08587 0.00000 0.00009 -0.00031 -0.00022 -3.08609 D44 -3.14019 -0.00001 0.00017 -0.00054 -0.00037 -3.14056 D45 0.02078 -0.00001 0.00007 -0.00054 -0.00047 0.02031 D46 -0.03917 0.00000 0.00002 0.00002 0.00004 -0.03913 D47 3.12180 0.00000 -0.00009 0.00003 -0.00006 3.12174 D48 0.00026 0.00000 -0.00007 0.00005 -0.00002 0.00025 D49 -3.13392 0.00001 0.00028 0.00002 0.00030 -3.13362 D50 3.11008 0.00000 -0.00017 0.00032 0.00015 3.11023 D51 -0.02411 0.00001 0.00018 0.00029 0.00047 -0.02364 D52 -0.00970 0.00000 0.00014 -0.00005 0.00009 -0.00961 D53 -3.11750 0.00001 0.00058 0.00000 0.00059 -3.11691 D54 3.12448 -0.00001 -0.00021 -0.00002 -0.00023 3.12425 D55 0.01668 0.00000 0.00023 0.00003 0.00027 0.01695 D56 -0.00561 0.00000 -0.00013 0.00003 -0.00010 -0.00571 D57 -3.13645 0.00000 -0.00020 0.00008 -0.00013 -3.13658 D58 3.10217 -0.00001 -0.00057 -0.00002 -0.00060 3.10157 D59 -0.02867 -0.00001 -0.00064 0.00002 -0.00062 -0.02929 D60 -2.65034 0.00001 -0.00018 0.00152 0.00134 -2.64901 D61 -0.54398 0.00001 -0.00009 0.00145 0.00135 -0.54263 D62 1.54470 0.00000 -0.00014 0.00145 0.00131 1.54601 D63 0.52619 0.00001 0.00027 0.00157 0.00185 0.52803 D64 2.63255 0.00001 0.00036 0.00150 0.00186 2.63441 D65 -1.56195 0.00001 0.00032 0.00150 0.00182 -1.56013 D66 0.03054 0.00000 0.00006 -0.00002 0.00004 0.03058 D67 -3.13093 0.00000 0.00016 -0.00003 0.00013 -3.13080 D68 -3.12180 0.00000 0.00013 -0.00006 0.00006 -3.12174 D69 -0.00009 0.00000 0.00023 -0.00007 0.00016 0.00007 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007038 0.001800 NO RMS Displacement 0.001821 0.001200 NO Predicted change in Energy=-9.841890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230176 0.607318 -0.236915 2 8 0 0.066121 -0.214991 0.881617 3 6 0 1.150231 0.116532 1.661969 4 6 0 1.349546 -0.768790 2.742791 5 6 0 2.414569 -0.568957 3.632377 6 6 0 3.273370 0.529856 3.420581 7 6 0 3.071614 1.395917 2.359818 8 6 0 2.003880 1.194377 1.468145 9 1 0 1.853370 1.877125 0.639026 10 1 0 3.738661 2.239058 2.206807 11 1 0 4.092142 0.669999 4.117702 12 6 0 2.613585 -1.493437 4.752199 13 7 0 3.563967 -1.332366 5.599885 14 6 0 3.757201 -2.273890 6.625496 15 6 0 3.563883 -3.657743 6.467718 16 6 0 3.798759 -4.528564 7.529221 17 6 0 4.230763 -4.060630 8.777291 18 6 0 4.432380 -2.680547 8.923571 19 6 0 4.218459 -1.803046 7.865529 20 1 0 4.385871 -0.736355 7.982059 21 1 0 4.772236 -2.289189 9.880227 22 6 0 4.513301 -5.015734 9.913381 23 1 0 4.351961 -4.539556 10.886627 24 1 0 3.872015 -5.902421 9.861100 25 1 0 5.554049 -5.367308 9.893623 26 1 0 3.649925 -5.596587 7.382713 27 1 0 3.257551 -4.051991 5.502751 28 1 0 1.897081 -2.319282 4.828500 29 8 0 0.496418 -1.817871 2.909365 30 1 0 -0.156978 -1.764875 2.189206 31 1 0 -1.112825 0.171685 -0.708272 32 1 0 -0.452228 1.635995 0.074337 33 1 0 0.600534 0.616194 -0.954056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419541 0.000000 3 C 2.398365 1.376281 0.000000 4 C 3.642504 2.327625 1.411275 0.000000 5 C 4.832154 3.634168 2.439458 1.401989 0.000000 6 C 5.065383 4.157833 2.787700 2.418053 1.410598 7 C 4.273959 3.716596 2.411542 2.792516 2.431429 8 C 2.871040 2.466828 1.388537 2.430412 2.821686 9 H 2.592460 2.762255 2.154183 3.417679 3.906202 10 H 4.938220 4.611510 3.391450 3.878440 3.416199 11 H 6.135881 5.240638 3.871923 3.388558 2.141215 12 C 6.114851 4.806808 3.779276 2.482062 1.465698 13 N 7.226765 5.978754 4.840724 3.658452 2.403122 14 C 8.443531 7.131289 6.094835 4.810149 3.697055 15 C 8.805551 7.435819 6.570090 5.208111 4.347491 16 C 10.145071 8.759575 7.938279 6.560828 5.725370 17 C 11.088085 9.719818 8.807166 7.453377 6.477691 18 C 10.791848 9.477141 8.445532 7.166640 6.043766 19 C 9.552476 8.278820 7.182128 5.961778 4.764092 20 H 9.521810 8.327564 7.151246 6.055597 4.778471 21 H 11.652057 10.364594 9.297644 8.060361 6.895899 22 C 12.535860 11.153354 10.282811 8.914216 7.976811 23 H 13.085086 11.711982 10.817788 9.463363 8.493720 24 H 12.695454 11.289942 10.529086 9.131667 8.328684 25 H 13.106533 11.742230 10.827107 9.484651 8.490212 26 H 10.564201 9.168941 8.462571 7.080130 6.392823 27 H 8.174177 6.801667 6.047230 4.694388 4.042331 28 H 6.224840 4.833047 4.064221 2.655938 2.182233 29 O 4.038385 2.620332 2.392777 1.362404 2.400383 30 H 3.393923 2.040025 2.350843 1.888982 3.182109 31 H 1.091340 2.016725 3.277576 4.342533 5.642011 32 H 1.097434 2.084834 2.719783 4.018709 5.073459 33 H 1.097474 2.084745 2.719452 4.018194 5.072542 6 7 8 9 10 6 C 0.000000 7 C 1.384192 0.000000 8 C 2.421817 1.405616 0.000000 9 H 3.401261 2.162592 1.084544 0.000000 10 H 2.147350 1.085932 2.155561 2.478558 0.000000 11 H 1.084437 2.158377 3.414082 4.309342 2.497681 12 C 2.510425 3.779106 4.287318 5.371853 4.655785 13 N 2.881264 4.264268 5.088180 6.151186 4.929358 14 C 4.285623 5.668645 6.457653 7.529497 6.316000 15 C 5.187044 6.531206 7.139496 8.217923 7.277236 16 C 6.537933 7.896262 8.527033 9.606882 8.610018 17 C 7.119235 8.503029 9.273496 10.350859 9.115893 18 C 6.475561 7.845514 8.746200 9.800885 8.354560 19 C 5.108149 6.470045 7.403744 8.447464 6.970649 20 H 4.862924 6.154953 7.199491 8.195362 6.528820 21 H 7.205598 8.545682 9.516415 10.548827 8.969653 22 C 8.628293 10.012195 10.778900 11.857503 10.612415 23 H 9.088682 10.467837 11.273831 12.346257 11.030187 24 H 9.122108 10.496457 11.148819 12.232861 11.175404 25 H 9.048664 10.424103 11.253803 12.321704 10.965381 26 H 7.305723 8.628965 9.154713 10.225521 9.391230 27 H 5.032793 6.292242 6.736031 7.796279 7.118428 28 H 3.463235 4.612660 4.863044 5.929876 5.571639 29 O 3.672142 4.154765 3.663768 4.544090 5.240649 30 H 4.306897 4.521451 3.734489 4.439450 5.586393 31 H 6.034436 5.331177 3.936564 3.677234 6.025664 32 H 5.128447 4.206961 2.858355 2.385959 4.740745 33 H 5.127276 4.206658 2.858450 2.386935 4.740526 11 12 13 14 15 11 H 0.000000 12 C 2.696140 0.000000 13 N 2.546626 1.283644 0.000000 14 C 3.881714 2.329422 1.405591 0.000000 15 C 4.952876 2.920666 2.482037 1.406170 0.000000 16 C 6.224918 4.281179 3.740742 2.429403 1.392942 17 C 6.641524 5.040547 4.240749 2.836710 2.437453 18 C 5.868415 4.702934 3.690341 2.429482 2.782160 19 C 4.492006 3.516291 2.404795 1.404327 2.412932 20 H 4.122786 3.761139 2.589499 2.144645 3.391666 21 H 6.513526 5.620469 4.549368 3.409370 3.870178 22 C 8.129873 6.530949 5.751059 4.347365 3.823366 23 H 8.545486 7.066258 6.233510 4.862532 4.574431 24 H 8.731082 6.864667 6.256057 4.862977 4.080266 25 H 8.482188 7.077249 6.219113 4.845467 4.315113 26 H 7.079969 4.982915 4.622710 3.409575 2.145632 27 H 4.991202 2.743031 2.738556 2.161447 1.086477 28 H 3.776153 1.096002 2.085077 2.586755 2.693834 29 O 4.536387 2.825543 4.109072 4.964906 5.045428 30 H 5.263338 3.783997 5.066086 5.938061 5.977744 31 H 7.115477 6.817294 7.995461 9.136856 9.382481 32 H 6.158997 6.408974 7.447998 8.713448 9.221069 33 H 6.157674 6.408141 7.452045 8.704410 9.062600 16 17 18 19 20 16 C 0.000000 17 C 1.401167 0.000000 18 C 2.400178 1.402383 0.000000 19 C 2.778074 2.434778 1.391122 0.000000 20 H 3.864015 3.421588 2.160669 1.086019 0.000000 21 H 3.389644 2.155845 1.088051 2.145230 2.482663 22 C 2.536163 1.510877 2.537592 3.821255 4.696736 23 H 3.402694 2.166415 2.704806 4.078399 4.785604 24 H 2.707491 2.166918 3.401977 4.572439 5.521149 25 H 3.061850 2.169029 3.068848 4.312879 5.144361 26 H 1.088251 2.154388 3.389657 3.866173 4.952039 27 H 2.150956 3.416113 3.868216 3.400561 4.291098 28 H 3.973815 4.906253 4.829892 3.857310 4.317947 29 O 6.292566 7.308069 7.239246 6.198175 6.483036 30 H 7.197333 8.241701 8.200752 7.167046 7.433201 31 H 10.680463 11.680853 11.474185 10.287478 10.323858 32 H 10.566361 11.407162 10.990945 9.713135 9.569081 33 H 10.424164 11.390803 11.095903 9.834999 9.798588 21 22 23 24 25 21 H 0.000000 22 C 2.739013 0.000000 23 H 2.500725 1.095437 0.000000 24 H 3.723737 1.095535 1.771851 0.000000 25 H 3.175883 1.098704 1.765289 1.765401 0.000000 26 H 4.293722 2.736255 3.726605 2.507042 3.159577 27 H 4.956213 4.686082 5.515576 4.774606 5.126765 28 H 5.812691 6.322300 6.903402 6.485854 6.951212 29 O 8.191318 8.684349 9.268738 8.740985 9.325127 30 H 9.150075 9.593877 10.182069 9.602606 10.244579 31 H 12.361479 13.091299 13.656550 13.170232 13.694080 32 H 11.783784 12.872791 13.346283 13.088450 13.473677 33 H 11.967709 12.850275 13.448299 13.044636 13.342105 26 27 28 29 30 26 H 0.000000 27 H 2.464546 0.000000 28 H 4.509677 2.303861 0.000000 29 O 6.650875 4.397818 2.428240 0.000000 30 H 7.493133 5.279157 3.390044 0.973840 0.000000 31 H 11.019110 8.690019 6.776452 4.431173 3.613763 32 H 11.070242 8.693867 6.615552 4.567986 4.015688 33 H 10.835089 8.398932 6.613321 4.567443 4.015397 31 32 33 31 H 0.000000 32 H 1.786915 0.000000 33 H 1.787064 1.790501 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974327 -0.936526 -0.140471 2 8 0 4.582288 -1.208856 -0.196688 3 6 0 3.708223 -0.158649 -0.031686 4 6 0 2.353035 -0.545520 -0.105815 5 6 0 1.336867 0.408800 0.043343 6 6 0 1.701337 1.752970 0.267302 7 6 0 3.032301 2.126672 0.337057 8 6 0 4.050361 1.169030 0.187956 9 1 0 5.090737 1.470055 0.244870 10 1 0 3.301328 3.164581 0.509157 11 1 0 0.903212 2.478349 0.380559 12 6 0 -0.067812 -0.002222 -0.035436 13 7 0 -1.026206 0.844546 0.075050 14 6 0 -2.360169 0.402122 0.052952 15 6 0 -2.796734 -0.805045 0.626949 16 6 0 -4.142488 -1.161703 0.581910 17 6 0 -5.097097 -0.338947 -0.030512 18 6 0 -4.655940 0.868688 -0.590581 19 6 0 -3.317528 1.244036 -0.535927 20 1 0 -2.983560 2.185177 -0.962726 21 1 0 -5.375830 1.529848 -1.068579 22 6 0 -6.559296 -0.719029 -0.046740 23 1 0 -7.072071 -0.301642 -0.920142 24 1 0 -6.691068 -1.806443 -0.065818 25 1 0 -7.081753 -0.345218 0.844582 26 1 0 -4.459477 -2.097005 1.039094 27 1 0 -2.083579 -1.448889 1.134205 28 1 0 -0.248742 -1.069579 -0.206418 29 8 0 2.046009 -1.855052 -0.322620 30 1 0 2.891455 -2.332984 -0.394488 31 1 0 6.476918 -1.893164 -0.293008 32 1 0 6.274047 -0.236180 -0.930436 33 1 0 6.259131 -0.525521 0.836469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440037 0.1471571 0.1357176 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8669053417 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000007 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810279907 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0095 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 0.000006118 0.000004702 -0.000004849 2 8 -0.000036535 0.000001653 -0.000011179 3 6 0.000026825 -0.000022861 0.000026196 4 6 -0.000045001 -0.000000253 -0.000078690 5 6 0.000035777 0.000001586 0.000064227 6 6 -0.000017386 -0.000033061 0.000026648 7 6 -0.000035828 0.000025494 -0.000040085 8 6 0.000031924 0.000041484 0.000017206 9 1 0.000001422 -0.000009593 -0.000008924 10 1 0.000001380 -0.000004734 0.000007841 11 1 -0.000007752 0.000003654 0.000004583 12 6 -0.000038473 0.000010856 -0.000064850 13 7 0.000028004 -0.000015034 -0.000010557 14 6 -0.000021922 -0.000042983 -0.000013129 15 6 0.000005634 0.000036348 0.000000696 16 6 -0.000007294 -0.000014148 0.000011493 17 6 0.000002179 -0.000012054 -0.000006523 18 6 0.000002000 0.000005630 -0.000015024 19 6 0.000014521 0.000011878 0.000044223 20 1 -0.000002784 -0.000003290 -0.000000230 21 1 0.000000449 -0.000002795 0.000002012 22 6 -0.000006309 -0.000004829 -0.000007035 23 1 -0.000009936 -0.000005612 0.000002685 24 1 0.000007339 -0.000003799 -0.000007456 25 1 -0.000000731 0.000005609 0.000010271 26 1 0.000004288 0.000002074 0.000001647 27 1 0.000002145 0.000008953 -0.000006780 28 1 -0.000005405 0.000020137 0.000022237 29 8 0.000030813 -0.000027807 -0.000007188 30 1 0.000011127 0.000023048 0.000018528 31 1 0.000016194 -0.000008597 0.000006389 32 1 0.000003873 0.000003185 0.000004592 33 1 0.000003340 0.000005161 0.000011026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078690 RMS 0.000021330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042563 RMS 0.000012039 Search for a local minimum. Step number 23 out of a maximum of 167 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 18 19 20 21 22 23 DE= -1.07D-06 DEPred=-9.84D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-03 DXNew= 1.3466D+00 2.6168D-02 Trust test= 1.09D+00 RLast= 8.72D-03 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00474 0.00964 0.01392 0.01737 Eigenvalues --- 0.01945 0.02360 0.02541 0.02619 0.02654 Eigenvalues --- 0.02750 0.02807 0.02818 0.02826 0.02834 Eigenvalues --- 0.02837 0.02841 0.02849 0.02856 0.02862 Eigenvalues --- 0.02873 0.02892 0.02909 0.02983 0.04080 Eigenvalues --- 0.05014 0.07041 0.07091 0.10202 0.10653 Eigenvalues --- 0.15541 0.15827 0.15928 0.15974 0.15986 Eigenvalues --- 0.15998 0.15999 0.16001 0.16002 0.16007 Eigenvalues --- 0.16039 0.16089 0.16164 0.16284 0.17296 Eigenvalues --- 0.21282 0.22004 0.22170 0.22648 0.22876 Eigenvalues --- 0.23315 0.24433 0.24880 0.24985 0.25026 Eigenvalues --- 0.25085 0.25301 0.27675 0.29743 0.31306 Eigenvalues --- 0.32006 0.32136 0.32164 0.32193 0.32223 Eigenvalues --- 0.32303 0.33190 0.33201 0.33241 0.33300 Eigenvalues --- 0.33313 0.33372 0.33464 0.33677 0.41523 Eigenvalues --- 0.44155 0.49171 0.49894 0.50093 0.50549 Eigenvalues --- 0.51039 0.52399 0.53523 0.53967 0.55127 Eigenvalues --- 0.55682 0.56224 0.56372 0.56628 0.57430 Eigenvalues --- 0.58098 0.61795 0.82715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.88909461D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18039 -0.13666 -0.09783 0.05327 0.00084 Iteration 1 RMS(Cart)= 0.00131244 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68254 -0.00002 0.00007 -0.00005 0.00002 2.68256 R2 2.06233 -0.00001 0.00002 -0.00002 0.00000 2.06233 R3 2.07385 0.00000 0.00001 0.00000 0.00001 2.07386 R4 2.07393 -0.00001 0.00000 -0.00003 -0.00003 2.07390 R5 2.60079 0.00001 0.00005 0.00004 0.00009 2.60089 R6 2.66692 -0.00002 -0.00007 -0.00006 -0.00013 2.66679 R7 2.62395 0.00002 0.00005 0.00003 0.00008 2.62404 R8 2.64937 0.00002 0.00014 0.00002 0.00016 2.64953 R9 2.57457 -0.00002 0.00000 -0.00002 -0.00002 2.57455 R10 2.66564 -0.00003 0.00005 -0.00007 -0.00002 2.66562 R11 2.76977 -0.00004 -0.00011 -0.00008 -0.00019 2.76957 R12 2.61574 0.00003 0.00003 0.00004 0.00007 2.61582 R13 2.04929 0.00000 0.00001 -0.00001 0.00000 2.04929 R14 2.65623 -0.00003 -0.00001 -0.00008 -0.00009 2.65614 R15 2.05211 0.00000 0.00001 -0.00001 -0.00001 2.05211 R16 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R17 2.42574 0.00003 -0.00008 0.00008 0.00000 2.42574 R18 2.07114 -0.00001 0.00007 -0.00007 0.00001 2.07115 R19 2.65618 0.00002 -0.00005 0.00003 -0.00002 2.65617 R20 2.65728 -0.00003 0.00008 -0.00007 0.00001 2.65728 R21 2.65379 0.00004 0.00005 0.00004 0.00009 2.65388 R22 2.63228 0.00002 0.00005 0.00001 0.00005 2.63233 R23 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R24 2.64782 0.00000 0.00001 -0.00003 -0.00002 2.64780 R25 2.05650 0.00000 0.00000 -0.00001 -0.00001 2.05649 R26 2.65012 0.00001 0.00010 -0.00002 0.00009 2.65021 R27 2.85514 0.00000 -0.00001 0.00000 -0.00001 2.85513 R28 2.62884 -0.00001 -0.00004 -0.00002 -0.00006 2.62878 R29 2.05612 0.00000 -0.00001 0.00001 0.00000 2.05612 R30 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R31 2.07008 0.00000 0.00000 0.00002 0.00001 2.07009 R32 2.07026 0.00000 0.00000 -0.00001 -0.00001 2.07025 R33 2.07625 0.00000 0.00000 -0.00001 0.00000 2.07625 R34 1.84029 -0.00002 0.00003 -0.00004 -0.00001 1.84028 A1 1.85241 -0.00001 -0.00003 0.00000 -0.00004 1.85237 A2 1.94093 0.00000 0.00000 -0.00001 -0.00002 1.94091 A3 1.94076 -0.00001 0.00008 -0.00014 -0.00006 1.94070 A4 1.91029 0.00001 -0.00009 0.00011 0.00002 1.91032 A5 1.91048 0.00001 0.00002 0.00005 0.00007 1.91054 A6 1.90806 0.00000 0.00003 0.00000 0.00002 1.90808 A7 2.06196 -0.00004 0.00000 -0.00009 -0.00010 2.06186 A8 1.97618 0.00000 0.00004 -0.00002 0.00002 1.97620 A9 2.20447 -0.00001 -0.00006 -0.00002 -0.00007 2.20440 A10 2.10253 0.00001 0.00002 0.00004 0.00005 2.10259 A11 2.09880 0.00000 0.00003 -0.00001 0.00002 2.09883 A12 2.08088 0.00003 -0.00002 0.00011 0.00009 2.08097 A13 2.10350 -0.00003 -0.00001 -0.00010 -0.00011 2.10339 A14 2.06946 -0.00001 -0.00008 -0.00002 -0.00010 2.06936 A15 2.09212 0.00000 -0.00001 -0.00001 -0.00002 2.09210 A16 2.12161 0.00001 0.00010 0.00002 0.00012 2.12173 A17 2.11030 0.00001 0.00005 0.00002 0.00007 2.11037 A18 2.05310 0.00000 -0.00003 -0.00001 -0.00004 2.05306 A19 2.11979 0.00000 -0.00001 -0.00002 -0.00003 2.11976 A20 2.10267 0.00000 -0.00001 0.00000 -0.00001 2.10266 A21 2.09930 -0.00001 -0.00004 -0.00005 -0.00008 2.09921 A22 2.08122 0.00001 0.00004 0.00005 0.00009 2.08131 A23 2.08260 -0.00001 -0.00001 -0.00003 -0.00004 2.08257 A24 2.10605 0.00000 -0.00008 -0.00002 -0.00010 2.10596 A25 2.09453 0.00001 0.00008 0.00005 0.00013 2.09466 A26 2.12460 0.00000 0.00005 -0.00002 0.00004 2.12464 A27 2.02605 0.00001 -0.00007 0.00005 -0.00002 2.02603 A28 2.13246 -0.00001 0.00001 -0.00003 -0.00002 2.13244 A29 2.09392 0.00002 0.00015 0.00008 0.00023 2.09415 A30 2.16330 -0.00001 -0.00008 0.00012 0.00004 2.16334 A31 2.05428 0.00001 0.00003 -0.00008 -0.00006 2.05423 A32 2.06484 0.00000 0.00005 -0.00004 0.00002 2.06486 A33 2.10198 0.00001 -0.00004 0.00005 0.00000 2.10199 A34 2.08924 -0.00001 -0.00002 -0.00006 -0.00007 2.08916 A35 2.09153 0.00001 0.00006 0.00001 0.00007 2.09160 A36 2.11999 0.00000 -0.00001 -0.00002 -0.00002 2.11997 A37 2.08047 0.00001 -0.00003 0.00005 0.00002 2.08049 A38 2.08270 0.00000 0.00003 -0.00003 0.00000 2.08270 A39 2.05543 0.00000 0.00003 -0.00001 0.00001 2.05544 A40 2.11335 0.00000 -0.00001 0.00002 0.00001 2.11336 A41 2.11388 0.00000 -0.00002 -0.00001 -0.00003 2.11386 A42 2.11684 0.00000 0.00000 0.00002 0.00002 2.11687 A43 2.08356 0.00000 0.00000 -0.00003 -0.00003 2.08353 A44 2.08273 0.00000 0.00000 0.00001 0.00001 2.08274 A45 2.10669 -0.00001 -0.00003 -0.00001 -0.00003 2.10665 A46 2.06541 0.00000 -0.00004 -0.00002 -0.00006 2.06535 A47 2.11092 0.00001 0.00007 0.00002 0.00009 2.11102 A48 1.94521 0.00000 0.00003 0.00000 0.00003 1.94524 A49 1.94582 0.00000 -0.00003 0.00000 -0.00003 1.94579 A50 1.94539 0.00001 -0.00002 0.00004 0.00002 1.94541 A51 1.88390 0.00000 0.00000 -0.00001 0.00000 1.88389 A52 1.86982 0.00000 0.00000 -0.00004 -0.00004 1.86979 A53 1.86987 0.00000 0.00001 0.00001 0.00002 1.86990 A54 1.86275 -0.00003 0.00001 -0.00012 -0.00011 1.86264 D1 3.14140 -0.00001 0.00100 -0.00084 0.00016 3.14156 D2 -1.06564 0.00000 0.00087 -0.00071 0.00016 -1.06549 D3 1.06514 -0.00001 0.00096 -0.00082 0.00013 1.06528 D4 -3.14116 0.00000 -0.00060 0.00020 -0.00040 -3.14156 D5 0.00085 0.00000 -0.00056 0.00016 -0.00039 0.00045 D6 3.14079 0.00000 0.00035 0.00013 0.00047 3.14126 D7 0.00005 0.00001 0.00026 0.00026 0.00052 0.00057 D8 -0.00119 0.00000 0.00031 0.00016 0.00047 -0.00072 D9 3.14125 0.00001 0.00023 0.00029 0.00051 -3.14142 D10 -3.14133 0.00000 -0.00020 -0.00001 -0.00021 -3.14153 D11 0.00025 -0.00001 -0.00025 -0.00024 -0.00048 -0.00024 D12 0.00071 0.00000 -0.00016 -0.00004 -0.00020 0.00051 D13 -3.14090 -0.00001 -0.00021 -0.00027 -0.00048 -3.14138 D14 0.00001 0.00000 -0.00025 -0.00020 -0.00045 -0.00044 D15 3.14137 -0.00001 -0.00050 -0.00024 -0.00074 3.14063 D16 3.14074 -0.00001 -0.00016 -0.00033 -0.00050 3.14025 D17 -0.00109 -0.00001 -0.00041 -0.00037 -0.00078 -0.00187 D18 -0.00040 -0.00002 -0.00068 -0.00100 -0.00167 -0.00207 D19 -3.14113 -0.00002 -0.00076 -0.00087 -0.00163 3.14042 D20 0.00167 0.00000 0.00004 0.00013 0.00018 0.00184 D21 -3.14151 0.00000 0.00005 -0.00003 0.00003 -3.14148 D22 -3.13968 0.00000 0.00030 0.00017 0.00047 -3.13921 D23 0.00033 0.00000 0.00031 0.00001 0.00032 0.00065 D24 -3.12224 -0.00002 -0.00026 -0.00088 -0.00113 -3.12337 D25 0.00625 -0.00003 -0.00041 -0.00100 -0.00141 0.00484 D26 0.01911 -0.00002 -0.00051 -0.00092 -0.00143 0.01768 D27 -3.13559 -0.00003 -0.00067 -0.00104 -0.00171 -3.13730 D28 -0.00218 0.00000 0.00011 -0.00002 0.00009 -0.00209 D29 3.14080 0.00000 0.00013 0.00005 0.00018 3.14098 D30 3.14106 0.00000 0.00010 0.00015 0.00024 3.14130 D31 0.00085 0.00001 0.00012 0.00022 0.00034 0.00119 D32 0.00097 0.00000 -0.00005 -0.00003 -0.00008 0.00089 D33 -3.14061 0.00001 0.00000 0.00020 0.00020 -3.14041 D34 3.14119 0.00000 -0.00007 -0.00010 -0.00017 3.14102 D35 -0.00038 0.00000 -0.00003 0.00013 0.00011 -0.00028 D36 -3.09257 -0.00001 -0.00025 -0.00019 -0.00044 -3.09301 D37 0.06293 0.00000 -0.00009 -0.00006 -0.00014 0.06278 D38 0.63540 0.00000 -0.00020 -0.00019 -0.00039 0.63501 D39 -2.54883 0.00000 -0.00005 -0.00032 -0.00037 -2.54920 D40 3.12265 0.00000 0.00010 0.00002 0.00012 3.12277 D41 0.01263 0.00000 0.00006 0.00001 0.00007 0.01270 D42 0.02393 0.00000 -0.00005 0.00015 0.00010 0.02403 D43 -3.08609 0.00000 -0.00009 0.00014 0.00006 -3.08603 D44 -3.14056 0.00000 -0.00011 -0.00002 -0.00013 -3.14069 D45 0.02031 0.00000 -0.00015 0.00001 -0.00014 0.02018 D46 -0.03913 0.00000 0.00002 -0.00014 -0.00011 -0.03925 D47 3.12174 0.00000 -0.00001 -0.00011 -0.00011 3.12162 D48 0.00025 0.00000 0.00002 -0.00004 -0.00001 0.00023 D49 -3.13362 0.00000 0.00010 -0.00006 0.00004 -3.13358 D50 3.11023 0.00000 0.00006 -0.00003 0.00003 3.11026 D51 -0.02364 0.00000 0.00014 -0.00005 0.00008 -0.02356 D52 -0.00961 0.00000 0.00003 -0.00008 -0.00006 -0.00967 D53 -3.11691 -0.00001 0.00015 -0.00016 -0.00001 -3.11692 D54 3.12425 0.00000 -0.00005 -0.00006 -0.00011 3.12413 D55 0.01695 0.00000 0.00007 -0.00014 -0.00007 0.01688 D56 -0.00571 0.00000 -0.00005 0.00009 0.00004 -0.00567 D57 -3.13658 0.00000 -0.00004 0.00008 0.00004 -3.13653 D58 3.10157 0.00000 -0.00017 0.00017 0.00000 3.10157 D59 -0.02929 0.00000 -0.00016 0.00016 0.00000 -0.02929 D60 -2.64901 0.00001 0.00027 0.00183 0.00210 -2.64691 D61 -0.54263 0.00001 0.00027 0.00182 0.00209 -0.54053 D62 1.54601 0.00001 0.00026 0.00185 0.00211 1.54813 D63 0.52803 0.00001 0.00040 0.00175 0.00215 0.53018 D64 2.63441 0.00001 0.00040 0.00174 0.00214 2.63655 D65 -1.56013 0.00001 0.00039 0.00177 0.00216 -1.55797 D66 0.03058 0.00000 0.00002 0.00002 0.00004 0.03062 D67 -3.13080 0.00000 0.00005 -0.00001 0.00004 -3.13076 D68 -3.12174 0.00000 0.00001 0.00003 0.00004 -3.12170 D69 0.00007 0.00000 0.00005 0.00000 0.00004 0.00011 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004601 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-2.108542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230355 0.607839 -0.236669 2 8 0 0.066598 -0.215417 0.881003 3 6 0 1.150506 0.116262 1.661657 4 6 0 1.350338 -0.769615 2.741838 5 6 0 2.414922 -0.569388 3.631991 6 6 0 3.272956 0.530143 3.420879 7 6 0 3.070861 1.396615 2.360466 8 6 0 2.003460 1.194836 1.468520 9 1 0 1.852676 1.877705 0.639549 10 1 0 3.737506 2.240169 2.208014 11 1 0 4.091382 0.670615 4.118343 12 6 0 2.613879 -1.493927 4.751640 13 7 0 3.564520 -1.333277 5.599116 14 6 0 3.757555 -2.274486 6.625041 15 6 0 3.563029 -3.658263 6.468058 16 6 0 3.797667 -4.528757 7.529920 17 6 0 4.230627 -4.060519 8.777534 18 6 0 4.433533 -2.680490 8.922984 19 6 0 4.219886 -1.803364 7.864621 20 1 0 4.388306 -0.736754 7.980416 21 1 0 4.774192 -2.288951 9.879282 22 6 0 4.512885 -5.015229 9.914017 23 1 0 4.350349 -4.539042 10.887068 24 1 0 3.872289 -5.902385 9.861293 25 1 0 5.553910 -5.366031 9.895246 26 1 0 3.647932 -5.596735 7.384033 27 1 0 3.255902 -4.052673 5.503415 28 1 0 1.896919 -2.319357 4.828227 29 8 0 0.498305 -1.819730 2.907426 30 1 0 -0.155795 -1.765974 2.187969 31 1 0 -1.112753 0.172069 -0.708363 32 1 0 -0.453070 1.636051 0.075672 33 1 0 0.600316 0.617985 -0.953816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419550 0.000000 3 C 2.398346 1.376331 0.000000 4 C 3.642454 2.327623 1.411206 0.000000 5 C 4.832172 3.634261 2.439484 1.402071 0.000000 6 C 5.065263 4.157831 2.787644 2.418042 1.410588 7 C 4.273793 3.716591 2.411514 2.792525 2.431501 8 C 2.870917 2.466865 1.388580 2.430427 2.821771 9 H 2.592168 2.762161 2.154165 3.417640 3.906288 10 H 4.938106 4.611553 3.391468 3.878445 3.416218 11 H 6.135754 5.240639 3.871869 3.388561 2.141182 12 C 6.114762 4.806772 3.779176 2.482029 1.465596 13 N 7.226714 5.978767 4.840683 3.658463 2.403057 14 C 8.443595 7.131403 6.094881 4.810260 3.697077 15 C 8.805836 7.435953 6.570297 5.208167 4.347709 16 C 10.145417 8.759787 7.938525 6.560968 5.725595 17 C 11.088273 9.720039 8.807290 7.453573 6.477762 18 C 10.791859 9.477350 8.445530 7.166876 6.043687 19 C 9.552458 8.279027 7.182119 5.962034 4.764006 20 H 9.521578 8.327701 7.151063 6.055826 4.778185 21 H 11.652011 10.364845 9.297609 8.060662 6.895774 22 C 12.536094 11.153610 10.282959 8.914432 7.976892 23 H 13.084753 11.711771 10.817535 9.463267 8.493537 24 H 12.695808 11.290283 10.529304 9.131933 8.328804 25 H 13.107271 11.742912 10.827627 9.485162 8.490547 26 H 10.564704 9.169185 8.462924 7.080255 6.393150 27 H 8.174529 6.801683 6.047464 4.694247 4.042617 28 H 6.224704 4.832930 4.064055 2.655837 2.182132 29 O 4.038486 2.620416 2.392775 1.362395 2.400369 30 H 3.394027 2.040060 2.350795 1.888898 3.182075 31 H 1.091337 2.016705 3.277567 4.342519 5.642067 32 H 1.097442 2.084837 2.719661 4.018451 5.073139 33 H 1.097459 2.084700 2.719399 4.018186 5.072699 6 7 8 9 10 6 C 0.000000 7 C 1.384230 0.000000 8 C 2.421806 1.405570 0.000000 9 H 3.401310 2.162631 1.084545 0.000000 10 H 2.147333 1.085929 2.155571 2.478718 0.000000 11 H 1.084439 2.158395 3.414057 4.309393 2.497616 12 C 2.510412 3.779124 4.287299 5.371836 4.655754 13 N 2.881329 4.264371 5.088230 6.151268 4.929402 14 C 4.285725 5.668786 6.457767 7.529632 6.316063 15 C 5.187695 6.531947 7.140042 8.218501 7.278043 16 C 6.538502 7.896932 8.527559 9.607442 8.610729 17 C 7.119344 8.503183 9.273657 10.351036 9.115944 18 C 6.475204 7.845145 8.745996 9.800676 8.353931 19 C 5.107717 6.469609 7.403503 8.447225 6.969939 20 H 4.861935 6.153922 7.198841 8.194701 6.527345 21 H 7.204996 8.545018 9.516021 10.548409 8.968612 22 C 8.628407 10.012357 10.779079 11.857697 10.612469 23 H 9.088530 10.467667 11.273610 12.346038 11.029926 24 H 9.122255 10.496670 11.149067 12.233118 11.175510 25 H 9.049035 10.424577 11.254349 12.322287 10.965725 26 H 7.306561 8.629958 9.155492 10.226351 9.392352 27 H 5.033830 6.293417 6.736864 7.797154 7.119794 28 H 3.463200 4.612638 4.862976 5.929781 5.571584 29 O 3.672087 4.154766 3.663816 4.544074 5.240647 30 H 4.306803 4.521396 3.734486 4.439364 5.586356 31 H 6.034344 5.331027 3.936452 3.676932 6.025554 32 H 5.128032 4.206626 2.858187 2.385963 4.740545 33 H 5.127249 4.206462 2.858196 2.386234 4.740317 11 12 13 14 15 11 H 0.000000 12 C 2.696168 0.000000 13 N 2.546734 1.283644 0.000000 14 C 3.881829 2.329571 1.405582 0.000000 15 C 4.953736 2.920843 2.482061 1.406173 0.000000 16 C 6.225640 4.281400 3.740783 2.429434 1.392970 17 C 6.641617 5.040743 4.240742 2.836712 2.437453 18 C 5.867841 4.703104 3.690294 2.429471 2.782172 19 C 4.491290 3.516484 2.404787 1.404373 2.412986 20 H 4.121221 3.761236 2.589412 2.144646 3.391684 21 H 6.512579 5.620652 4.549335 3.409376 3.870192 22 C 8.129965 6.531151 5.751047 4.347362 3.823378 23 H 8.545363 7.066225 6.233530 4.862560 4.574199 24 H 8.731197 6.864885 6.256007 4.862935 4.079922 25 H 8.482493 7.077687 6.219125 4.845490 4.315750 26 H 7.081035 4.983151 4.622766 3.409608 2.145669 27 H 4.992584 2.743089 2.738525 2.161399 1.086472 28 H 3.776179 1.096007 2.085070 2.586991 2.694000 29 O 4.536335 2.825407 4.108954 4.964894 5.044882 30 H 5.263251 3.783848 5.065954 5.938055 5.977421 31 H 7.115381 6.817255 7.995451 9.136977 9.382718 32 H 6.158514 6.408402 7.447574 8.712973 9.220705 33 H 6.157686 6.408341 7.452170 8.704804 9.063563 16 17 18 19 20 16 C 0.000000 17 C 1.401158 0.000000 18 C 2.400217 1.402428 0.000000 19 C 2.778140 2.434805 1.391089 0.000000 20 H 3.864076 3.421647 2.160692 1.086015 0.000000 21 H 3.389666 2.155867 1.088052 2.145206 2.482723 22 C 2.536161 1.510872 2.537607 3.821250 4.696773 23 H 3.402353 2.166437 2.705321 4.078743 4.786174 24 H 2.706976 2.166889 3.402355 4.572690 5.521568 25 H 3.062709 2.169037 3.068007 4.312268 5.143482 26 H 1.088247 2.154377 3.389694 3.866234 4.952095 27 H 2.151020 3.416139 3.868224 3.400580 4.291059 28 H 3.974096 4.906615 4.830307 3.857734 4.318325 29 O 6.292223 7.308182 7.239742 6.198727 6.483839 30 H 7.197171 8.241845 8.201140 7.167451 7.433746 31 H 10.680791 11.681128 11.474373 10.287635 10.323879 32 H 10.565956 11.406591 10.990284 9.712560 9.568391 33 H 10.425247 11.391520 11.096156 9.835092 9.798198 21 22 23 24 25 21 H 0.000000 22 C 2.738992 0.000000 23 H 2.501637 1.095445 0.000000 24 H 3.724333 1.095531 1.771852 0.000000 25 H 3.174372 1.098702 1.765270 1.765412 0.000000 26 H 4.293736 2.736259 3.726037 2.506107 3.161039 27 H 4.956222 4.686142 5.515259 4.774145 5.127761 28 H 5.813156 6.322679 6.903324 6.486288 6.952013 29 O 8.192079 8.684491 9.268635 8.741173 9.325504 30 H 9.150660 9.594063 10.181825 9.602877 10.245158 31 H 12.361674 13.091632 13.656283 13.170697 13.694943 32 H 11.783068 12.872190 13.345070 13.087976 13.473566 33 H 11.967771 12.851112 13.448576 13.045597 13.343488 26 27 28 29 30 26 H 0.000000 27 H 2.464659 0.000000 28 H 4.509922 2.303714 0.000000 29 O 6.650258 4.396536 2.428008 0.000000 30 H 7.492807 5.278338 3.389813 0.973835 0.000000 31 H 11.019533 8.690212 6.776368 4.431332 3.613934 32 H 11.069939 8.693586 6.614717 4.567972 4.015463 33 H 10.836532 8.400179 6.613711 4.567499 4.015691 31 32 33 31 H 0.000000 32 H 1.786935 0.000000 33 H 1.787091 1.790510 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974418 -0.936091 -0.141721 2 8 0 4.582402 -1.208853 -0.196628 3 6 0 3.708244 -0.158653 -0.031658 4 6 0 2.353131 -0.545701 -0.104908 5 6 0 1.336851 0.408695 0.043769 6 6 0 1.701381 1.752975 0.266898 7 6 0 3.032376 2.126810 0.336123 8 6 0 4.050421 1.169193 0.187192 9 1 0 5.090833 1.470141 0.243848 10 1 0 3.301293 3.164820 0.507761 11 1 0 0.903260 2.478412 0.379819 12 6 0 -0.067698 -0.002408 -0.035022 13 7 0 -1.026202 0.844134 0.076237 14 6 0 -2.360207 0.401889 0.053576 15 6 0 -2.796934 -0.806023 0.625887 16 6 0 -4.142745 -1.162501 0.580254 17 6 0 -5.097203 -0.338795 -0.031105 18 6 0 -4.655874 0.869640 -0.589422 19 6 0 -3.317469 1.244800 -0.534143 20 1 0 -2.983315 2.186520 -0.959507 21 1 0 -5.375690 1.531534 -1.066518 22 6 0 -6.559441 -0.718678 -0.048008 23 1 0 -7.071639 -0.301785 -0.921995 24 1 0 -6.691323 -1.806085 -0.066484 25 1 0 -7.082423 -0.344222 0.842732 26 1 0 -4.459884 -2.098372 1.036159 27 1 0 -2.083819 -1.450593 1.132264 28 1 0 -0.248512 -1.069630 -0.206994 29 8 0 2.046023 -1.855433 -0.320333 30 1 0 2.891501 -2.333089 -0.393594 31 1 0 6.477121 -1.892686 -0.294141 32 1 0 6.273265 -0.236099 -0.932341 33 1 0 6.259846 -0.524442 0.834749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440900 0.1471573 0.1357090 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8615632493 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000002 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810280147 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0095 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 -0.000000926 -0.000002755 0.000011872 2 8 -0.000006652 0.000008439 0.000001408 3 6 0.000008530 0.000002458 -0.000019987 4 6 0.000009418 -0.000012493 0.000003438 5 6 -0.000006462 0.000045603 -0.000033544 6 6 -0.000012977 -0.000024138 0.000031658 7 6 -0.000008403 0.000004910 -0.000014645 8 6 0.000003064 0.000006309 0.000006678 9 1 0.000003759 0.000002926 0.000004679 10 1 -0.000004436 0.000002383 0.000005933 11 1 -0.000005033 0.000004369 0.000001551 12 6 -0.000033520 -0.000042314 -0.000005813 13 7 0.000048764 0.000010860 -0.000005241 14 6 -0.000027770 -0.000048784 -0.000010810 15 6 0.000006287 0.000048761 0.000011302 16 6 -0.000004691 0.000003407 0.000000768 17 6 0.000007254 0.000008225 -0.000011770 18 6 0.000003702 -0.000022896 0.000000153 19 6 -0.000002354 0.000001974 0.000003359 20 1 -0.000003408 -0.000002120 0.000007110 21 1 0.000001471 -0.000002153 0.000002311 22 6 -0.000009592 -0.000007752 -0.000003675 23 1 -0.000010334 -0.000004294 0.000001341 24 1 0.000008729 -0.000002692 -0.000006238 25 1 0.000000747 0.000006089 0.000008965 26 1 0.000001017 0.000001981 0.000000720 27 1 0.000000520 -0.000001032 -0.000006885 28 1 0.000001074 0.000014584 0.000017633 29 8 0.000000131 -0.000002343 -0.000008402 30 1 0.000007991 0.000002445 0.000007710 31 1 0.000017330 -0.000006691 -0.000000194 32 1 0.000004991 -0.000000222 0.000000635 33 1 0.000001776 0.000006956 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048784 RMS 0.000014395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047539 RMS 0.000008917 Search for a local minimum. Step number 24 out of a maximum of 167 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 18 19 20 21 22 23 24 DE= -2.40D-07 DEPred=-2.11D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.78D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00267 0.00912 0.01558 0.01581 Eigenvalues --- 0.01924 0.02314 0.02415 0.02620 0.02650 Eigenvalues --- 0.02765 0.02806 0.02821 0.02827 0.02833 Eigenvalues --- 0.02839 0.02849 0.02854 0.02859 0.02872 Eigenvalues --- 0.02884 0.02903 0.02963 0.03003 0.04098 Eigenvalues --- 0.05033 0.07039 0.07092 0.10202 0.10672 Eigenvalues --- 0.15742 0.15883 0.15941 0.15984 0.15995 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16031 Eigenvalues --- 0.16045 0.16087 0.16219 0.16336 0.17385 Eigenvalues --- 0.21550 0.21986 0.22158 0.22679 0.23043 Eigenvalues --- 0.23484 0.24530 0.24884 0.25000 0.25039 Eigenvalues --- 0.25077 0.25449 0.28109 0.30531 0.31307 Eigenvalues --- 0.32018 0.32137 0.32169 0.32186 0.32206 Eigenvalues --- 0.32308 0.33192 0.33204 0.33256 0.33304 Eigenvalues --- 0.33312 0.33355 0.33461 0.33786 0.42425 Eigenvalues --- 0.44553 0.49785 0.49909 0.50167 0.50917 Eigenvalues --- 0.51156 0.52621 0.53720 0.54020 0.55259 Eigenvalues --- 0.56024 0.56230 0.56515 0.56636 0.57371 Eigenvalues --- 0.58041 0.63250 0.82665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.08972097D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08744 -1.12940 0.00479 0.07636 -0.03919 Iteration 1 RMS(Cart)= 0.00205128 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68256 -0.00002 0.00000 0.00001 0.00001 2.68257 R2 2.06233 -0.00001 -0.00001 -0.00002 -0.00003 2.06230 R3 2.07386 0.00000 0.00001 0.00001 0.00002 2.07388 R4 2.07390 0.00000 -0.00004 0.00002 -0.00002 2.07388 R5 2.60089 -0.00001 0.00010 -0.00001 0.00009 2.60097 R6 2.66679 0.00000 -0.00012 -0.00001 -0.00013 2.66666 R7 2.62404 0.00000 0.00007 0.00001 0.00009 2.62412 R8 2.64953 -0.00002 0.00011 0.00001 0.00012 2.64965 R9 2.57455 0.00000 -0.00001 0.00002 0.00001 2.57456 R10 2.66562 -0.00003 -0.00005 -0.00003 -0.00008 2.66555 R11 2.76957 0.00002 -0.00017 0.00004 -0.00013 2.76945 R12 2.61582 0.00001 0.00006 0.00002 0.00008 2.61589 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.65614 -0.00001 -0.00009 -0.00001 -0.00010 2.65604 R15 2.05211 0.00000 -0.00001 0.00000 -0.00001 2.05210 R16 2.04949 0.00000 -0.00001 -0.00001 -0.00002 2.04948 R17 2.42574 0.00003 0.00004 0.00002 0.00006 2.42579 R18 2.07115 -0.00001 -0.00003 0.00001 -0.00002 2.07114 R19 2.65617 0.00000 -0.00001 -0.00002 -0.00002 2.65614 R20 2.65728 -0.00005 -0.00003 -0.00006 -0.00008 2.65720 R21 2.65388 0.00001 0.00007 0.00004 0.00011 2.65399 R22 2.63233 0.00000 0.00004 0.00000 0.00004 2.63237 R23 2.05313 0.00001 -0.00001 0.00002 0.00001 2.05314 R24 2.64780 -0.00001 -0.00002 0.00000 -0.00003 2.64778 R25 2.05649 0.00000 -0.00001 -0.00001 -0.00002 2.05647 R26 2.65021 -0.00002 0.00004 0.00000 0.00005 2.65025 R27 2.85513 0.00000 -0.00001 0.00000 -0.00001 2.85512 R28 2.62878 0.00000 -0.00005 -0.00001 -0.00006 2.62872 R29 2.05612 0.00000 0.00001 0.00000 0.00001 2.05613 R30 2.05227 0.00000 -0.00001 0.00000 -0.00001 2.05226 R31 2.07009 0.00000 0.00002 0.00001 0.00003 2.07012 R32 2.07025 -0.00001 -0.00001 -0.00002 -0.00003 2.07023 R33 2.07625 0.00000 -0.00001 0.00001 0.00000 2.07625 R34 1.84028 -0.00001 -0.00002 0.00001 -0.00001 1.84027 A1 1.85237 -0.00001 0.00000 -0.00007 -0.00007 1.85230 A2 1.94091 0.00000 -0.00002 0.00001 -0.00001 1.94090 A3 1.94070 0.00001 -0.00012 0.00017 0.00005 1.94075 A4 1.91032 0.00001 0.00007 0.00000 0.00007 1.91039 A5 1.91054 0.00000 0.00006 -0.00008 -0.00002 1.91052 A6 1.90808 0.00000 0.00001 -0.00003 -0.00002 1.90806 A7 2.06186 -0.00001 -0.00005 0.00004 -0.00001 2.06185 A8 1.97620 -0.00001 -0.00002 -0.00003 -0.00006 1.97615 A9 2.20440 0.00001 -0.00002 0.00004 0.00002 2.20441 A10 2.10259 0.00000 0.00005 -0.00001 0.00004 2.10263 A11 2.09883 -0.00001 0.00001 0.00000 0.00001 2.09883 A12 2.08097 0.00001 0.00010 -0.00003 0.00006 2.08104 A13 2.10339 0.00000 -0.00011 0.00004 -0.00007 2.10332 A14 2.06936 0.00001 -0.00007 0.00002 -0.00005 2.06931 A15 2.09210 0.00000 -0.00002 0.00001 -0.00001 2.09209 A16 2.12173 -0.00001 0.00009 -0.00003 0.00005 2.12178 A17 2.11037 0.00000 0.00005 -0.00002 0.00003 2.11040 A18 2.05306 0.00000 -0.00003 0.00003 0.00000 2.05306 A19 2.11976 0.00000 -0.00003 -0.00001 -0.00003 2.11973 A20 2.10266 0.00000 -0.00001 0.00001 0.00001 2.10267 A21 2.09921 0.00000 -0.00008 -0.00001 -0.00009 2.09913 A22 2.08131 0.00000 0.00008 0.00000 0.00008 2.08139 A23 2.08257 0.00000 -0.00003 0.00000 -0.00003 2.08253 A24 2.10596 0.00001 -0.00007 0.00002 -0.00005 2.10591 A25 2.09466 0.00000 0.00010 -0.00002 0.00008 2.09474 A26 2.12464 -0.00001 0.00002 -0.00003 -0.00001 2.12463 A27 2.02603 0.00002 0.00000 0.00005 0.00005 2.02608 A28 2.13244 -0.00001 -0.00002 -0.00002 -0.00004 2.13239 A29 2.09415 -0.00004 0.00022 -0.00015 0.00007 2.09422 A30 2.16334 -0.00001 0.00009 -0.00005 0.00004 2.16338 A31 2.05423 0.00001 -0.00008 0.00004 -0.00004 2.05419 A32 2.06486 0.00000 -0.00001 0.00001 0.00000 2.06486 A33 2.10199 0.00001 0.00003 -0.00001 0.00002 2.10201 A34 2.08916 0.00000 -0.00008 0.00002 -0.00007 2.08910 A35 2.09160 0.00000 0.00005 0.00000 0.00005 2.09165 A36 2.11997 0.00000 -0.00003 0.00001 -0.00001 2.11995 A37 2.08049 0.00000 0.00004 -0.00002 0.00002 2.08051 A38 2.08270 0.00000 -0.00001 0.00001 -0.00001 2.08269 A39 2.05544 0.00000 0.00000 0.00001 0.00000 2.05545 A40 2.11336 0.00001 0.00002 0.00004 0.00006 2.11343 A41 2.11386 -0.00001 -0.00002 -0.00005 -0.00006 2.11379 A42 2.11687 0.00000 0.00003 -0.00002 0.00001 2.11688 A43 2.08353 0.00000 -0.00003 0.00002 -0.00002 2.08351 A44 2.08274 0.00000 0.00000 0.00000 0.00000 2.08275 A45 2.10665 0.00000 -0.00002 0.00000 -0.00002 2.10663 A46 2.06535 0.00001 -0.00005 0.00002 -0.00003 2.06532 A47 2.11102 0.00000 0.00007 -0.00002 0.00005 2.11107 A48 1.94524 0.00000 0.00002 -0.00001 0.00001 1.94525 A49 1.94579 0.00000 -0.00002 -0.00002 -0.00004 1.94575 A50 1.94541 0.00000 0.00003 0.00003 0.00006 1.94548 A51 1.88389 0.00000 -0.00001 0.00000 -0.00001 1.88388 A52 1.86979 0.00000 -0.00004 -0.00003 -0.00007 1.86971 A53 1.86990 0.00000 0.00002 0.00003 0.00005 1.86994 A54 1.86264 0.00000 -0.00006 0.00011 0.00005 1.86269 D1 3.14156 -0.00001 -0.00019 -0.00067 -0.00086 3.14070 D2 -1.06549 0.00000 -0.00011 -0.00071 -0.00083 -1.06631 D3 1.06528 0.00000 -0.00019 -0.00062 -0.00082 1.06446 D4 -3.14156 0.00000 -0.00035 0.00079 0.00044 -3.14112 D5 0.00045 0.00000 -0.00037 0.00094 0.00056 0.00102 D6 3.14126 0.00000 0.00036 0.00005 0.00041 -3.14151 D7 0.00057 0.00000 0.00045 0.00010 0.00055 0.00112 D8 -0.00072 0.00000 0.00038 -0.00009 0.00029 -0.00043 D9 -3.14142 0.00000 0.00047 -0.00004 0.00043 -3.14099 D10 -3.14153 0.00000 -0.00013 -0.00006 -0.00019 3.14146 D11 -0.00024 0.00000 -0.00043 0.00000 -0.00043 -0.00067 D12 0.00051 0.00000 -0.00016 0.00010 -0.00006 0.00045 D13 -3.14138 0.00000 -0.00045 0.00016 -0.00030 3.14151 D14 -0.00044 0.00000 -0.00039 0.00003 -0.00036 -0.00080 D15 3.14063 0.00000 -0.00059 0.00007 -0.00052 3.14011 D16 3.14025 0.00000 -0.00048 -0.00003 -0.00050 3.13974 D17 -0.00187 0.00000 -0.00067 0.00001 -0.00066 -0.00254 D18 -0.00207 0.00000 -0.00156 -0.00031 -0.00186 -0.00393 D19 3.14042 0.00000 -0.00147 -0.00025 -0.00172 3.13870 D20 0.00184 0.00000 0.00018 0.00003 0.00020 0.00205 D21 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D22 -3.13921 0.00000 0.00038 -0.00001 0.00037 -3.13884 D23 0.00065 0.00000 0.00020 -0.00006 0.00014 0.00079 D24 -3.12337 -0.00002 -0.00122 -0.00100 -0.00222 -3.12559 D25 0.00484 -0.00002 -0.00137 -0.00096 -0.00233 0.00251 D26 0.01768 -0.00002 -0.00142 -0.00097 -0.00239 0.01529 D27 -3.13730 -0.00002 -0.00158 -0.00092 -0.00250 -3.13979 D28 -0.00209 0.00000 0.00004 -0.00002 0.00002 -0.00207 D29 3.14098 0.00000 0.00014 -0.00010 0.00004 3.14102 D30 3.14130 0.00000 0.00023 0.00003 0.00026 3.14157 D31 0.00119 0.00000 0.00033 -0.00005 0.00028 0.00146 D32 0.00089 0.00000 -0.00006 -0.00004 -0.00010 0.00079 D33 -3.14041 0.00000 0.00024 -0.00010 0.00014 -3.14027 D34 3.14102 0.00000 -0.00015 0.00004 -0.00011 3.14091 D35 -0.00028 0.00000 0.00014 -0.00002 0.00012 -0.00015 D36 -3.09301 0.00000 -0.00032 -0.00010 -0.00043 -3.09344 D37 0.06278 0.00000 -0.00016 -0.00016 -0.00032 0.06247 D38 0.63501 0.00000 -0.00023 -0.00033 -0.00056 0.63445 D39 -2.54920 0.00000 -0.00028 -0.00028 -0.00056 -2.54976 D40 3.12277 0.00000 0.00009 0.00003 0.00011 3.12289 D41 0.01270 0.00000 0.00006 0.00002 0.00008 0.01278 D42 0.02403 0.00000 0.00014 -0.00003 0.00012 0.02415 D43 -3.08603 0.00000 0.00011 -0.00003 0.00008 -3.08595 D44 -3.14069 0.00000 -0.00009 -0.00001 -0.00010 -3.14079 D45 0.02018 0.00000 -0.00008 -0.00003 -0.00011 0.02007 D46 -0.03925 0.00000 -0.00014 0.00004 -0.00010 -0.03935 D47 3.12162 0.00000 -0.00013 0.00001 -0.00011 3.12151 D48 0.00023 0.00000 -0.00003 0.00001 -0.00003 0.00021 D49 -3.13358 0.00000 0.00000 -0.00002 -0.00003 -3.13361 D50 3.11026 0.00000 0.00000 0.00001 0.00001 3.11026 D51 -0.02356 0.00000 0.00003 -0.00002 0.00001 -0.02355 D52 -0.00967 0.00000 -0.00008 0.00000 -0.00008 -0.00975 D53 -3.11692 0.00000 -0.00009 -0.00011 -0.00019 -3.11712 D54 3.12413 0.00000 -0.00011 0.00003 -0.00008 3.12405 D55 0.01688 0.00000 -0.00011 -0.00008 -0.00019 0.01669 D56 -0.00567 0.00000 0.00008 0.00001 0.00009 -0.00557 D57 -3.13653 0.00000 0.00007 0.00004 0.00012 -3.13642 D58 3.10157 0.00001 0.00009 0.00012 0.00021 3.10178 D59 -0.02929 0.00001 0.00008 0.00015 0.00023 -0.02906 D60 -2.64691 0.00001 0.00220 0.00241 0.00461 -2.64230 D61 -0.54053 0.00001 0.00219 0.00239 0.00458 -0.53596 D62 1.54813 0.00001 0.00222 0.00244 0.00466 1.55278 D63 0.53018 0.00001 0.00220 0.00230 0.00449 0.53467 D64 2.63655 0.00001 0.00219 0.00227 0.00446 2.64101 D65 -1.55797 0.00001 0.00222 0.00232 0.00454 -1.55344 D66 0.03062 0.00000 0.00003 -0.00004 0.00000 0.03061 D67 -3.13076 0.00000 0.00001 -0.00001 0.00001 -3.13075 D68 -3.12170 0.00000 0.00004 -0.00006 -0.00003 -3.12172 D69 0.00011 0.00000 0.00002 -0.00004 -0.00002 0.00010 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.002051 0.001200 NO Predicted change in Energy=-2.124514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229876 0.607331 -0.237146 2 8 0 0.067162 -0.215972 0.880474 3 6 0 1.150668 0.116183 1.661563 4 6 0 1.350906 -0.770096 2.741251 5 6 0 2.414867 -0.569256 3.632109 6 6 0 3.272019 0.531065 3.421812 7 6 0 3.069610 1.397882 2.361686 8 6 0 2.002754 1.195653 1.469274 9 1 0 1.851739 1.878654 0.640466 10 1 0 3.735678 2.242014 2.209939 11 1 0 4.089932 0.672053 4.119770 12 6 0 2.613848 -1.493857 4.751616 13 7 0 3.565358 -1.334031 5.598319 14 6 0 3.758103 -2.275006 6.624498 15 6 0 3.561211 -3.658518 6.468522 16 6 0 3.795595 -4.528809 7.530633 17 6 0 4.230661 -4.060561 8.777495 18 6 0 4.436051 -2.680766 8.921912 19 6 0 4.222666 -1.803904 7.863318 20 1 0 4.393000 -0.737510 7.978255 21 1 0 4.778489 -2.289260 9.877594 22 6 0 4.512396 -5.014978 9.914345 23 1 0 4.347214 -4.539234 10.887182 24 1 0 3.873379 -5.903172 9.860250 25 1 0 5.554050 -5.364009 9.897567 26 1 0 3.643982 -5.596621 7.385532 27 1 0 3.252390 -4.052922 5.504412 28 1 0 1.896139 -2.318553 4.828954 29 8 0 0.500072 -1.821362 2.905738 30 1 0 -0.154732 -1.767039 2.186970 31 1 0 -1.111338 0.170598 -0.709667 32 1 0 -0.454078 1.635167 0.075396 33 1 0 0.601322 0.618760 -0.953650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419554 0.000000 3 C 2.398379 1.376376 0.000000 4 C 3.642392 2.327561 1.411138 0.000000 5 C 4.832200 3.634284 2.439483 1.402134 0.000000 6 C 5.065279 4.157832 2.787603 2.418028 1.410546 7 C 4.273816 3.716612 2.411485 2.792515 2.431521 8 C 2.870997 2.466959 1.388626 2.430432 2.821808 9 H 2.592216 2.762205 2.154169 3.417603 3.906316 10 H 4.938221 4.611635 3.391482 3.878432 3.416189 11 H 6.135768 5.240640 3.871827 3.388565 2.141146 12 C 6.114695 4.806697 3.779094 2.482020 1.465529 13 N 7.226710 5.978753 4.840650 3.658505 2.403017 14 C 8.443577 7.131372 6.094852 4.810297 3.697060 15 C 8.805440 7.435440 6.570078 5.207780 4.347744 16 C 10.145085 8.759360 7.938361 6.560687 5.725641 17 C 11.088252 9.720006 8.807271 7.453616 6.477755 18 C 10.792163 9.477717 8.445669 7.167241 6.043647 19 C 9.552837 8.279483 7.182316 5.962494 4.763992 20 H 9.522205 8.328467 7.151371 6.056535 4.778107 21 H 11.652550 10.365486 9.297871 8.061240 6.895738 22 C 12.536039 11.153537 10.282920 8.914445 7.976877 23 H 13.083866 11.710834 10.816785 9.462582 8.492983 24 H 12.695698 11.290168 10.529209 9.131894 8.328724 25 H 13.108131 11.743772 10.828390 9.485954 8.491177 26 H 10.564137 9.168467 8.462656 7.079752 6.393223 27 H 8.173715 6.800637 6.046995 4.693362 4.042634 28 H 6.224637 4.832856 4.063992 2.655843 2.182099 29 O 4.038451 2.620378 2.392765 1.362400 2.400380 30 H 3.394056 2.040093 2.350882 1.888933 3.182130 31 H 1.091324 2.016643 3.277555 4.342394 5.642033 32 H 1.097450 2.084840 2.720009 4.018711 5.073513 33 H 1.097451 2.084734 2.719137 4.017847 5.072427 6 7 8 9 10 6 C 0.000000 7 C 1.384272 0.000000 8 C 2.421800 1.405517 0.000000 9 H 3.401335 2.162626 1.084536 0.000000 10 H 2.147315 1.085925 2.155569 2.478810 0.000000 11 H 1.084438 2.158413 3.414030 4.309403 2.497544 12 C 2.510354 3.779105 4.287269 5.371796 4.655680 13 N 2.881286 4.264376 5.088226 6.151271 4.929323 14 C 4.285733 5.668835 6.457790 7.529658 6.316035 15 C 5.188321 6.532607 7.140325 8.218808 7.278890 16 C 6.539027 7.897515 8.527827 9.607735 8.611470 17 C 7.119365 8.503249 9.273697 10.351076 9.115933 18 C 6.474714 7.844686 8.745820 9.800476 8.353135 19 C 5.107131 6.469074 7.403320 8.447018 6.969024 20 H 4.860767 6.152813 7.198419 8.194234 6.525573 21 H 7.204222 8.544247 9.515733 10.548077 8.967321 22 C 8.628448 10.012446 10.779122 11.857744 10.612497 23 H 9.088219 10.467363 11.273084 12.345520 11.029680 24 H 9.122199 10.496661 11.149037 12.233081 11.175431 25 H 9.049583 10.425215 11.255088 12.323035 10.966206 26 H 7.307391 8.630875 9.155912 10.226817 9.393581 27 H 5.034932 6.294553 6.737319 7.797653 7.121329 28 H 3.463151 4.612628 4.862969 5.929751 5.571527 29 O 3.672048 4.154762 3.663859 4.544071 5.240639 30 H 4.306824 4.521463 3.734619 4.439446 5.586440 31 H 6.034309 5.331019 3.936508 3.676974 6.025647 32 H 5.128483 4.207113 2.858686 2.386500 4.741159 33 H 5.126888 4.206058 2.857862 2.385808 4.739982 11 12 13 14 15 11 H 0.000000 12 C 2.696149 0.000000 13 N 2.546695 1.283675 0.000000 14 C 3.881872 2.329635 1.405570 0.000000 15 C 4.954798 2.920790 2.482038 1.406129 0.000000 16 C 6.226523 4.281401 3.740783 2.429427 1.392991 17 C 6.641674 5.040808 4.240726 2.836708 2.437449 18 C 5.867006 4.703248 3.690267 2.429478 2.782169 19 C 4.490226 3.516691 2.404799 1.404433 2.413001 20 H 4.119056 3.761468 2.589387 2.144679 3.391674 21 H 6.511223 5.620853 4.549324 3.409403 3.870195 22 C 8.130062 6.531198 5.751029 4.347356 3.823407 23 H 8.545266 7.065695 6.233514 4.862536 4.573622 24 H 8.731185 6.864883 6.255876 4.862815 4.079184 25 H 8.482961 7.078395 6.219257 4.845652 4.317228 26 H 7.082397 4.983107 4.622768 3.409593 2.145694 27 H 4.994407 2.742854 2.738455 2.161325 1.086477 28 H 3.776161 1.095998 2.085065 2.587041 2.693724 29 O 4.536308 2.825345 4.108949 4.964850 5.043723 30 H 5.263274 3.783791 5.065951 5.938009 5.976421 31 H 7.115345 6.817114 7.995379 9.136871 9.381964 32 H 6.158943 6.408588 7.448133 8.713361 9.220504 33 H 6.157340 6.408079 7.451658 8.704451 9.063371 16 17 18 19 20 16 C 0.000000 17 C 1.401143 0.000000 18 C 2.400230 1.402453 0.000000 19 C 2.778161 2.434807 1.391058 0.000000 20 H 3.864092 3.421667 2.160691 1.086011 0.000000 21 H 3.389673 2.155885 1.088058 2.145185 2.482744 22 C 2.536187 1.510866 2.537578 3.821211 4.696747 23 H 3.401589 2.166447 2.706304 4.079375 4.787176 24 H 2.705926 2.166846 3.403083 4.573154 5.522316 25 H 3.064653 2.169078 3.066206 4.311044 5.141623 26 H 1.088238 2.154352 3.389697 3.866246 4.952101 27 H 2.151073 3.416159 3.868226 3.400582 4.291020 28 H 3.973945 4.906685 4.830595 3.858102 4.318808 29 O 6.291296 7.308135 7.240501 6.199646 6.485372 30 H 7.196332 8.241779 8.201806 7.168256 7.435104 31 H 10.680121 11.681006 11.474804 10.288165 10.324844 32 H 10.565741 11.406779 10.990973 9.713438 9.569689 33 H 10.425158 11.391371 11.095888 9.834753 9.797715 21 22 23 24 25 21 H 0.000000 22 C 2.738922 0.000000 23 H 2.503527 1.095458 0.000000 24 H 3.725571 1.095516 1.771844 0.000000 25 H 3.171116 1.098702 1.765232 1.765430 0.000000 26 H 4.293730 2.736302 3.724802 2.504162 3.164299 27 H 4.956229 4.686223 5.514467 4.773089 5.129951 28 H 5.813567 6.322714 6.902268 6.486363 6.953125 29 O 8.193324 8.684383 9.267728 8.741031 9.326238 30 H 9.151780 9.593931 10.180681 9.602734 10.246057 31 H 12.362487 13.091457 13.655227 13.170469 13.695718 32 H 11.784056 12.872266 13.344300 13.088041 13.474461 33 H 11.967505 12.851025 13.447747 13.045398 13.344360 26 27 28 29 30 26 H 0.000000 27 H 2.464744 0.000000 28 H 4.509631 2.302975 0.000000 29 O 6.648707 4.394112 2.427955 0.000000 30 H 7.491393 5.276282 3.389737 0.973830 0.000000 31 H 11.018445 8.688787 6.776218 4.431219 3.613868 32 H 11.069369 8.692898 6.614510 4.568241 4.015391 33 H 10.836545 8.399961 6.613840 4.567201 4.015863 31 32 33 31 H 0.000000 32 H 1.786974 0.000000 33 H 1.787060 1.790499 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974401 -0.936156 -0.141461 2 8 0 4.582377 -1.208895 -0.196366 3 6 0 3.708224 -0.158576 -0.031746 4 6 0 2.353183 -0.545737 -0.104407 5 6 0 1.336831 0.408793 0.043518 6 6 0 1.701376 1.753178 0.265725 7 6 0 3.032409 2.127108 0.334561 8 6 0 4.050433 1.169471 0.186120 9 1 0 5.090856 1.470387 0.242581 10 1 0 3.301222 3.165251 0.505532 11 1 0 0.903273 2.478726 0.378048 12 6 0 -0.067637 -0.002340 -0.035308 13 7 0 -1.026211 0.843941 0.077670 14 6 0 -2.360206 0.401738 0.054389 15 6 0 -2.796769 -0.807497 0.623916 16 6 0 -4.142595 -1.163928 0.577737 17 6 0 -5.097202 -0.338801 -0.031436 18 6 0 -4.656046 0.871047 -0.586887 19 6 0 -3.317672 1.246115 -0.531033 20 1 0 -2.983617 2.188884 -0.954133 21 1 0 -5.376023 1.534097 -1.062142 22 6 0 -6.559412 -0.718726 -0.049189 23 1 0 -7.070679 -0.303526 -0.924543 24 1 0 -6.691226 -1.806157 -0.065738 25 1 0 -7.083433 -0.342542 0.840212 26 1 0 -4.459612 -2.100886 1.031469 27 1 0 -2.083469 -1.453218 1.128576 28 1 0 -0.248446 -1.069283 -0.208952 29 8 0 2.046013 -1.855701 -0.318356 30 1 0 2.891449 -2.333220 -0.392921 31 1 0 6.477001 -1.892979 -0.292690 32 1 0 6.273453 -0.237047 -0.932797 33 1 0 6.259700 -0.523455 0.834593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440856 0.1471669 0.1357007 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8631097889 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000001 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810280399 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0095 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 -0.000002460 -0.000000777 0.000025031 2 8 0.000032287 0.000017152 -0.000002389 3 6 -0.000017974 0.000027367 -0.000052902 4 6 0.000039199 -0.000028605 0.000063239 5 6 -0.000045175 0.000044227 -0.000092323 6 6 -0.000006787 0.000009410 0.000020916 7 6 0.000023272 -0.000012787 0.000018783 8 6 -0.000030814 -0.000032312 -0.000010309 9 1 -0.000000127 0.000015968 0.000007860 10 1 -0.000008854 0.000008652 0.000002060 11 1 -0.000000772 0.000001107 -0.000001640 12 6 0.000007934 -0.000067276 0.000046537 13 7 0.000023073 0.000029943 -0.000018958 14 6 -0.000016349 -0.000029125 0.000012295 15 6 0.000003476 0.000033235 0.000003412 16 6 -0.000002703 0.000012236 0.000004245 17 6 0.000000934 0.000005538 -0.000018622 18 6 0.000009885 -0.000025723 0.000010110 19 6 -0.000014429 -0.000009853 -0.000031922 20 1 -0.000004259 0.000000206 0.000010062 21 1 -0.000001776 -0.000001315 0.000001621 22 6 -0.000006295 -0.000010205 0.000000144 23 1 -0.000010321 -0.000003488 0.000001215 24 1 0.000007968 -0.000003477 -0.000005892 25 1 0.000002081 0.000007923 0.000005641 26 1 -0.000001324 -0.000000712 -0.000000865 27 1 0.000001126 -0.000009504 -0.000000298 28 1 -0.000000268 0.000010549 0.000010117 29 8 -0.000017200 0.000016410 0.000012719 30 1 0.000019960 -0.000002852 -0.000007693 31 1 0.000006115 -0.000000048 -0.000006441 32 1 0.000004123 -0.000003218 -0.000002765 33 1 0.000006457 0.000001356 -0.000002990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092323 RMS 0.000021290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058377 RMS 0.000011182 Search for a local minimum. Step number 25 out of a maximum of 167 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 18 19 20 21 22 23 24 25 DE= -2.52D-07 DEPred=-2.12D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.26D-02 DXMaxT set to 8.01D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00116 0.00269 0.00906 0.01497 0.01872 Eigenvalues --- 0.01911 0.02279 0.02376 0.02622 0.02648 Eigenvalues --- 0.02756 0.02802 0.02825 0.02828 0.02833 Eigenvalues --- 0.02839 0.02849 0.02852 0.02860 0.02872 Eigenvalues --- 0.02887 0.02904 0.02974 0.03225 0.04112 Eigenvalues --- 0.05109 0.07040 0.07093 0.10205 0.10631 Eigenvalues --- 0.15718 0.15818 0.15936 0.15985 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16032 Eigenvalues --- 0.16082 0.16132 0.16251 0.16539 0.17437 Eigenvalues --- 0.21135 0.22035 0.22168 0.22706 0.23054 Eigenvalues --- 0.23607 0.24535 0.24883 0.25016 0.25020 Eigenvalues --- 0.25100 0.25987 0.27104 0.30835 0.31307 Eigenvalues --- 0.32042 0.32133 0.32164 0.32193 0.32232 Eigenvalues --- 0.32301 0.33184 0.33206 0.33212 0.33292 Eigenvalues --- 0.33307 0.33348 0.33461 0.33841 0.42683 Eigenvalues --- 0.44370 0.49796 0.49892 0.50341 0.50723 Eigenvalues --- 0.51751 0.52559 0.53965 0.54472 0.55446 Eigenvalues --- 0.55892 0.56297 0.56605 0.57253 0.57613 Eigenvalues --- 0.59650 0.62016 0.82793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.89974098D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10539 -1.39442 0.16968 0.11740 0.00195 Iteration 1 RMS(Cart)= 0.00260622 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68257 -0.00002 -0.00003 0.00001 -0.00002 2.68254 R2 2.06230 0.00000 -0.00004 0.00003 -0.00001 2.06230 R3 2.07388 -0.00001 0.00001 -0.00001 0.00000 2.07388 R4 2.07388 0.00000 -0.00001 0.00000 0.00000 2.07388 R5 2.60097 -0.00004 0.00003 -0.00001 0.00002 2.60099 R6 2.66666 0.00004 -0.00007 0.00002 -0.00004 2.66662 R7 2.62412 -0.00003 0.00004 -0.00001 0.00003 2.62415 R8 2.64965 -0.00005 0.00003 -0.00002 0.00001 2.64966 R9 2.57456 -0.00001 0.00000 -0.00001 -0.00001 2.57456 R10 2.66555 -0.00001 -0.00010 0.00002 -0.00008 2.66546 R11 2.76945 0.00005 -0.00003 0.00004 0.00001 2.76945 R12 2.61589 -0.00001 0.00006 -0.00001 0.00005 2.61595 R13 2.04929 0.00000 -0.00001 0.00000 -0.00001 2.04928 R14 2.65604 0.00001 -0.00008 0.00002 -0.00006 2.65598 R15 2.05210 0.00000 -0.00001 0.00001 0.00000 2.05210 R16 2.04948 0.00000 -0.00001 0.00001 0.00000 2.04947 R17 2.42579 -0.00001 0.00009 -0.00002 0.00007 2.42586 R18 2.07114 -0.00001 -0.00005 0.00001 -0.00004 2.07110 R19 2.65614 0.00000 0.00001 0.00000 0.00002 2.65616 R20 2.65720 -0.00003 -0.00013 0.00001 -0.00012 2.65708 R21 2.65399 -0.00002 0.00008 -0.00001 0.00007 2.65407 R22 2.63237 0.00000 0.00001 0.00002 0.00004 2.63241 R23 2.05314 0.00000 0.00002 -0.00001 0.00001 2.05315 R24 2.64778 -0.00001 -0.00003 -0.00003 -0.00006 2.64772 R25 2.05647 0.00000 -0.00002 0.00000 -0.00002 2.05646 R26 2.65025 -0.00002 -0.00001 0.00003 0.00002 2.65027 R27 2.85512 0.00000 0.00000 0.00001 0.00000 2.85512 R28 2.62872 0.00001 -0.00003 -0.00001 -0.00004 2.62868 R29 2.05613 0.00000 0.00002 0.00000 0.00001 2.05614 R30 2.05226 0.00000 -0.00001 0.00001 0.00000 2.05226 R31 2.07012 0.00000 0.00002 0.00001 0.00004 2.07015 R32 2.07023 0.00000 -0.00003 -0.00001 -0.00004 2.07018 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 1.84027 -0.00001 -0.00003 0.00001 -0.00002 1.84026 A1 1.85230 0.00000 -0.00009 0.00011 0.00002 1.85232 A2 1.94090 0.00000 -0.00001 0.00002 0.00001 1.94092 A3 1.94075 0.00000 0.00007 -0.00011 -0.00004 1.94071 A4 1.91039 0.00000 0.00012 -0.00004 0.00008 1.91046 A5 1.91052 0.00000 -0.00006 0.00002 -0.00004 1.91048 A6 1.90806 0.00000 -0.00004 0.00001 -0.00003 1.90804 A7 2.06185 -0.00001 -0.00005 0.00002 -0.00003 2.06182 A8 1.97615 0.00001 -0.00005 0.00006 0.00002 1.97616 A9 2.20441 -0.00001 0.00003 -0.00005 -0.00002 2.20439 A10 2.10263 -0.00001 0.00002 -0.00002 0.00001 2.10263 A11 2.09883 0.00000 -0.00001 0.00000 -0.00001 2.09882 A12 2.08104 0.00000 0.00007 -0.00002 0.00005 2.08109 A13 2.10332 0.00001 -0.00005 0.00002 -0.00004 2.10328 A14 2.06931 0.00002 0.00001 0.00001 0.00002 2.06933 A15 2.09209 0.00000 0.00001 -0.00002 -0.00001 2.09208 A16 2.12178 -0.00002 -0.00002 0.00001 -0.00001 2.12177 A17 2.11040 -0.00001 0.00000 0.00000 -0.00001 2.11039 A18 2.05306 0.00001 0.00003 0.00000 0.00003 2.05309 A19 2.11973 0.00000 -0.00002 0.00000 -0.00002 2.11970 A20 2.10267 0.00000 0.00001 -0.00001 0.00000 2.10267 A21 2.09913 0.00001 -0.00005 0.00002 -0.00003 2.09910 A22 2.08139 -0.00001 0.00004 -0.00001 0.00003 2.08142 A23 2.08253 0.00000 -0.00003 0.00002 -0.00001 2.08252 A24 2.10591 0.00001 0.00000 -0.00001 -0.00001 2.10590 A25 2.09474 -0.00001 0.00003 -0.00001 0.00002 2.09476 A26 2.12463 -0.00001 -0.00005 0.00002 -0.00003 2.12459 A27 2.02608 0.00001 0.00010 -0.00002 0.00008 2.02616 A28 2.13239 0.00000 -0.00005 0.00001 -0.00005 2.13235 A29 2.09422 -0.00006 -0.00008 -0.00001 -0.00009 2.09413 A30 2.16338 -0.00001 0.00003 0.00002 0.00005 2.16343 A31 2.05419 0.00001 -0.00002 -0.00001 -0.00003 2.05416 A32 2.06486 0.00000 -0.00001 -0.00001 -0.00002 2.06483 A33 2.10201 0.00000 0.00003 0.00000 0.00003 2.10204 A34 2.08910 0.00001 -0.00004 0.00004 -0.00001 2.08909 A35 2.09165 -0.00001 0.00001 -0.00004 -0.00003 2.09162 A36 2.11995 0.00000 -0.00001 0.00000 0.00000 2.11995 A37 2.08051 0.00000 0.00003 0.00000 0.00002 2.08054 A38 2.08269 0.00000 -0.00002 0.00000 -0.00002 2.08268 A39 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05544 A40 2.11343 0.00001 0.00007 0.00005 0.00011 2.11354 A41 2.11379 -0.00001 -0.00006 -0.00004 -0.00010 2.11370 A42 2.11688 0.00000 0.00000 0.00000 0.00001 2.11688 A43 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A44 2.08275 0.00000 0.00000 -0.00002 -0.00001 2.08273 A45 2.10663 0.00000 -0.00001 0.00001 0.00000 2.10663 A46 2.06532 0.00001 0.00001 0.00000 0.00001 2.06533 A47 2.11107 -0.00001 0.00000 -0.00001 -0.00001 2.11106 A48 1.94525 0.00000 -0.00001 0.00000 -0.00001 1.94524 A49 1.94575 0.00000 -0.00002 0.00000 -0.00002 1.94573 A50 1.94548 0.00000 0.00008 -0.00001 0.00006 1.94554 A51 1.88388 0.00000 -0.00001 0.00001 0.00000 1.88388 A52 1.86971 0.00000 -0.00007 -0.00003 -0.00010 1.86961 A53 1.86994 0.00000 0.00004 0.00004 0.00007 1.87002 A54 1.86269 -0.00001 0.00001 -0.00005 -0.00004 1.86265 D1 3.14070 0.00000 -0.00119 0.00023 -0.00096 3.13975 D2 -1.06631 0.00000 -0.00110 0.00025 -0.00085 -1.06716 D3 1.06446 0.00000 -0.00111 0.00020 -0.00090 1.06356 D4 -3.14112 0.00000 0.00054 -0.00006 0.00048 -3.14064 D5 0.00102 0.00000 0.00065 0.00000 0.00065 0.00166 D6 -3.14151 -0.00001 0.00013 -0.00001 0.00012 -3.14139 D7 0.00112 -0.00001 0.00030 -0.00001 0.00029 0.00141 D8 -0.00043 -0.00001 0.00004 -0.00007 -0.00003 -0.00047 D9 -3.14099 -0.00001 0.00021 -0.00007 0.00014 -3.14085 D10 3.14146 0.00000 -0.00005 -0.00004 -0.00009 3.14137 D11 -0.00067 0.00001 -0.00021 0.00007 -0.00014 -0.00081 D12 0.00045 0.00000 0.00006 0.00002 0.00009 0.00054 D13 3.14151 0.00001 -0.00010 0.00013 0.00004 3.14154 D14 -0.00080 0.00001 -0.00014 0.00009 -0.00005 -0.00085 D15 3.14011 0.00001 -0.00012 0.00005 -0.00007 3.14004 D16 3.13974 0.00001 -0.00031 0.00008 -0.00023 3.13952 D17 -0.00254 0.00001 -0.00030 0.00005 -0.00025 -0.00278 D18 -0.00393 0.00001 -0.00128 0.00025 -0.00103 -0.00496 D19 3.13870 0.00001 -0.00111 0.00026 -0.00085 3.13785 D20 0.00205 0.00000 0.00014 -0.00006 0.00008 0.00213 D21 -3.14151 0.00000 -0.00006 0.00004 -0.00003 -3.14154 D22 -3.13884 -0.00001 0.00013 -0.00003 0.00010 -3.13874 D23 0.00079 0.00000 -0.00008 0.00007 -0.00001 0.00078 D24 -3.12559 -0.00001 -0.00199 -0.00079 -0.00278 -3.12838 D25 0.00251 -0.00001 -0.00206 -0.00079 -0.00285 -0.00034 D26 0.01529 -0.00001 -0.00198 -0.00083 -0.00280 0.01248 D27 -3.13979 -0.00001 -0.00205 -0.00082 -0.00287 3.14052 D28 -0.00207 0.00000 -0.00005 0.00002 -0.00003 -0.00210 D29 3.14102 0.00000 -0.00007 -0.00004 -0.00011 3.14091 D30 3.14157 0.00000 0.00017 -0.00008 0.00008 -3.14154 D31 0.00146 -0.00001 0.00015 -0.00014 0.00000 0.00147 D32 0.00079 0.00000 -0.00006 0.00000 -0.00006 0.00074 D33 -3.14027 0.00000 0.00010 -0.00011 0.00000 -3.14027 D34 3.14091 0.00000 -0.00004 0.00006 0.00002 3.14093 D35 -0.00015 0.00000 0.00012 -0.00005 0.00007 -0.00008 D36 -3.09344 0.00001 -0.00031 0.00007 -0.00024 -3.09368 D37 0.06247 0.00001 -0.00024 0.00007 -0.00017 0.06229 D38 0.63445 0.00000 -0.00049 -0.00013 -0.00062 0.63383 D39 -2.54976 0.00000 -0.00055 -0.00015 -0.00070 -2.55046 D40 3.12289 0.00000 0.00005 -0.00002 0.00002 3.12291 D41 0.01278 0.00000 0.00004 -0.00001 0.00003 0.01281 D42 0.02415 0.00000 0.00011 0.00000 0.00010 0.02425 D43 -3.08595 0.00000 0.00010 0.00001 0.00011 -3.08584 D44 -3.14079 0.00000 -0.00003 0.00001 -0.00002 -3.14081 D45 0.02007 0.00000 -0.00003 0.00004 0.00001 0.02008 D46 -0.03935 0.00000 -0.00009 -0.00001 -0.00009 -0.03944 D47 3.12151 0.00000 -0.00008 0.00002 -0.00006 3.12145 D48 0.00021 0.00000 -0.00002 0.00000 -0.00002 0.00019 D49 -3.13361 0.00000 -0.00008 0.00001 -0.00006 -3.13367 D50 3.11026 0.00000 -0.00002 -0.00001 -0.00003 3.11024 D51 -0.02355 0.00000 -0.00007 0.00000 -0.00007 -0.02362 D52 -0.00975 0.00000 -0.00008 0.00001 -0.00007 -0.00982 D53 -3.11712 0.00000 -0.00029 0.00006 -0.00023 -3.11734 D54 3.12405 0.00000 -0.00003 0.00000 -0.00003 3.12402 D55 0.01669 0.00000 -0.00023 0.00005 -0.00018 0.01650 D56 -0.00557 0.00000 0.00010 -0.00002 0.00008 -0.00549 D57 -3.13642 0.00000 0.00013 -0.00002 0.00011 -3.13631 D58 3.10178 0.00000 0.00031 -0.00007 0.00024 3.10203 D59 -0.02906 0.00000 0.00034 -0.00007 0.00027 -0.02879 D60 -2.64230 0.00001 0.00433 0.00252 0.00685 -2.63545 D61 -0.53596 0.00001 0.00429 0.00253 0.00682 -0.52913 D62 1.55278 0.00001 0.00438 0.00256 0.00694 1.55972 D63 0.53467 0.00001 0.00412 0.00257 0.00669 0.54136 D64 2.64101 0.00001 0.00408 0.00258 0.00666 2.64767 D65 -1.55344 0.00001 0.00417 0.00261 0.00678 -1.54665 D66 0.03061 0.00000 -0.00002 0.00002 0.00000 0.03061 D67 -3.13075 0.00000 -0.00002 -0.00001 -0.00004 -3.13079 D68 -3.12172 0.00000 -0.00005 0.00002 -0.00003 -3.12175 D69 0.00010 0.00000 -0.00005 -0.00001 -0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010750 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-1.685742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228815 0.606247 -0.238131 2 8 0 0.067859 -0.216725 0.879812 3 6 0 1.150714 0.116089 1.661539 4 6 0 1.351060 -0.770222 2.741150 5 6 0 2.414331 -0.568647 3.632674 6 6 0 3.270691 0.532369 3.423083 7 6 0 3.068148 1.399265 2.363012 8 6 0 2.001979 1.196357 1.469983 9 1 0 1.850844 1.879406 0.641238 10 1 0 3.733575 2.244011 2.211886 11 1 0 4.088059 0.673944 4.121553 12 6 0 2.613381 -1.493255 4.752166 13 7 0 3.566119 -1.334457 5.597738 14 6 0 3.758560 -2.275346 6.624064 15 6 0 3.558732 -3.658486 6.469100 16 6 0 3.792988 -4.528742 7.531295 17 6 0 4.230847 -4.060763 8.777245 18 6 0 4.439277 -2.681306 8.920638 19 6 0 4.226029 -1.804555 7.861953 20 1 0 4.398689 -0.738451 7.976103 21 1 0 4.784033 -2.290007 9.875578 22 6 0 4.512161 -5.015029 9.914328 23 1 0 4.342737 -4.540362 10.886984 24 1 0 3.875955 -5.905061 9.857844 25 1 0 5.554916 -5.360888 9.900459 26 1 0 3.639004 -5.596311 7.386975 27 1 0 3.247704 -4.052773 5.505646 28 1 0 1.894688 -2.316959 4.830629 29 8 0 0.501178 -1.822373 2.904860 30 1 0 -0.153736 -1.767995 2.186209 31 1 0 -1.109171 0.168480 -0.711748 32 1 0 -0.454536 1.633831 0.074150 33 1 0 0.603234 0.618637 -0.953626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419541 0.000000 3 C 2.398354 1.376385 0.000000 4 C 3.642361 2.327562 1.411116 0.000000 5 C 4.832155 3.634285 2.439460 1.402138 0.000000 6 C 5.065223 4.157824 2.787585 2.418007 1.410502 7 C 4.273732 3.716589 2.411463 2.792499 2.431501 8 C 2.870945 2.466966 1.388641 2.430431 2.821791 9 H 2.592143 2.762195 2.154178 3.417593 3.906298 10 H 4.938156 4.611628 3.391475 3.878414 3.416151 11 H 6.135701 5.240628 3.871804 3.388553 2.141121 12 C 6.114659 4.806697 3.779069 2.482018 1.465532 13 N 7.226702 5.978793 4.840653 3.658543 2.403031 14 C 8.443486 7.131312 6.094791 4.810246 3.697051 15 C 8.804568 7.434518 6.569522 5.207062 4.347651 16 C 10.144308 8.758556 7.937890 6.560104 5.725582 17 C 11.088127 9.719904 8.807189 7.453541 6.477748 18 C 10.792688 9.478308 8.445980 7.167662 6.043699 19 C 9.553479 8.280210 7.182727 5.963045 4.764087 20 H 9.523426 8.329803 7.152153 6.057539 4.778272 21 H 11.653499 10.366513 9.298427 8.061954 6.895826 22 C 12.535869 11.153386 10.282812 8.914338 7.976865 23 H 13.082616 11.709479 10.815747 9.461431 8.492248 24 H 12.695471 11.289987 10.529036 9.131757 8.328649 25 H 13.109128 11.744883 10.829315 9.486955 8.491995 26 H 10.562860 9.167126 8.461899 7.078807 6.393122 27 H 8.172125 6.798898 6.045985 4.691997 4.042483 28 H 6.224687 4.832932 4.064031 2.655908 2.182136 29 O 4.038499 2.620437 2.392777 1.362396 2.400354 30 H 3.394125 2.040151 2.350881 1.888894 3.182085 31 H 1.091320 2.016642 3.277547 4.342396 5.642023 32 H 1.097450 2.084837 2.720325 4.019022 5.073894 33 H 1.097449 2.084695 2.718709 4.017406 5.071870 6 7 8 9 10 6 C 0.000000 7 C 1.384299 0.000000 8 C 2.421799 1.405485 0.000000 9 H 3.401343 2.162606 1.084535 0.000000 10 H 2.147318 1.085922 2.155556 2.478819 0.000000 11 H 1.084432 2.158420 3.414010 4.309391 2.497517 12 C 2.510313 3.779093 4.287254 5.371781 4.655643 13 N 2.881222 4.264348 5.088213 6.151257 4.929246 14 C 4.285739 5.668862 6.457774 7.529644 6.316053 15 C 5.188878 6.533106 7.140319 8.218826 7.279692 16 C 6.539499 7.897962 8.527835 9.607766 8.612190 17 C 7.119397 8.503303 9.273685 10.351069 9.115996 18 C 6.474288 7.844330 8.745796 9.800435 8.352491 19 C 5.106609 6.468656 7.403320 8.446999 6.968260 20 H 4.859769 6.151989 7.198423 8.194201 6.524082 21 H 7.203520 8.543631 9.515702 10.548015 8.966211 22 C 8.628507 10.012528 10.779114 11.857741 10.612609 23 H 9.087997 10.467179 11.272488 12.344969 11.029783 24 H 9.122116 10.496582 11.148907 12.232940 11.175344 25 H 9.050113 10.425775 11.255831 12.323764 10.966582 26 H 7.308134 8.631580 9.155927 10.226868 9.394740 27 H 5.035983 6.295483 6.737342 7.797720 7.122809 28 H 3.463126 4.612641 4.863007 5.929789 5.571513 29 O 3.671998 4.154743 3.663879 4.544090 5.240618 30 H 4.306766 4.521430 3.734631 4.439461 5.586415 31 H 6.034272 5.330945 3.936463 3.676891 6.025583 32 H 5.128926 4.207518 2.859055 2.386770 4.741572 33 H 5.126242 4.205385 2.857294 2.385301 4.739339 11 12 13 14 15 11 H 0.000000 12 C 2.696127 0.000000 13 N 2.546609 1.283712 0.000000 14 C 3.881938 2.329614 1.405579 0.000000 15 C 4.955918 2.920578 2.482023 1.406066 0.000000 16 C 6.227468 4.281263 3.740798 2.429413 1.393011 17 C 6.641785 5.040789 4.240740 2.836716 2.437437 18 C 5.866197 4.703351 3.690267 2.429492 2.782135 19 C 4.489164 3.516862 2.404817 1.404472 2.412962 20 H 4.116905 3.761758 2.589405 2.144720 3.391636 21 H 6.509853 5.621022 4.549319 3.409421 3.870166 22 C 8.130223 6.531169 5.751048 4.347369 3.823458 23 H 8.545461 7.064809 6.233545 4.862515 4.572752 24 H 8.731170 6.864843 6.255791 4.862710 4.078151 25 H 8.483314 7.079274 6.219394 4.845846 4.319391 26 H 7.083837 4.982890 4.622779 3.409566 2.145718 27 H 4.996375 2.742486 2.738451 2.161267 1.086482 28 H 3.776131 1.095977 2.085053 2.586921 2.693200 29 O 4.536260 2.825290 4.108956 4.964695 5.042198 30 H 5.263216 3.783722 5.065945 5.937846 5.974908 31 H 7.115299 6.817119 7.995421 9.136806 9.380808 32 H 6.159384 6.408948 7.448921 8.713966 9.220105 33 H 6.156663 6.407561 7.450747 8.703597 9.062319 16 17 18 19 20 16 C 0.000000 17 C 1.401112 0.000000 18 C 2.400204 1.402464 0.000000 19 C 2.778138 2.434801 1.391035 0.000000 20 H 3.864069 3.421660 2.160666 1.086011 0.000000 21 H 3.389655 2.155905 1.088064 2.145161 2.482704 22 C 2.536243 1.510867 2.537518 3.821159 4.696670 23 H 3.400442 2.166456 2.707753 4.080327 4.788620 24 H 2.704435 2.166813 3.404157 4.573870 5.523410 25 H 3.067539 2.169122 3.063472 4.309170 5.138767 26 H 1.088230 2.154307 3.389663 3.866215 4.952070 27 H 2.151077 3.416137 3.868195 3.400557 4.290997 28 H 3.973553 4.906554 4.830720 3.858321 4.319226 29 O 6.290020 7.307922 7.241268 6.200614 6.487140 30 H 7.195019 8.241548 8.202587 7.169222 7.436895 31 H 10.679083 11.680894 11.475600 10.289100 10.326558 32 H 10.565405 11.407238 10.992277 9.714940 9.571958 33 H 10.424199 11.390620 11.095311 9.834172 9.797307 21 22 23 24 25 21 H 0.000000 22 C 2.738825 0.000000 23 H 2.506348 1.095478 0.000000 24 H 3.727404 1.095494 1.771840 0.000000 25 H 3.166258 1.098703 1.765183 1.765460 0.000000 26 H 4.293703 2.736385 3.722946 2.501332 3.169186 27 H 4.956203 4.686284 5.513223 4.771509 5.133105 28 H 5.813824 6.322559 6.900428 6.486354 6.954563 29 O 8.194659 8.684105 9.266032 8.740792 9.327366 30 H 9.153166 9.593625 10.178790 9.602484 10.247303 31 H 12.363878 13.091281 13.653830 13.170256 13.696820 32 H 11.785885 12.872627 13.343607 13.088495 13.475754 33 H 11.967078 12.850305 13.446159 13.044433 13.344850 26 27 28 29 30 26 H 0.000000 27 H 2.464757 0.000000 28 H 4.509069 2.302032 0.000000 29 O 6.646647 4.391148 2.427977 0.000000 30 H 7.489249 5.273392 3.389743 0.973821 0.000000 31 H 11.016683 8.686618 6.776320 4.431317 3.613993 32 H 11.068398 8.691674 6.614506 4.568551 4.015432 33 H 10.835456 8.398660 6.613863 4.566932 4.015916 31 32 33 31 H 0.000000 32 H 1.787019 0.000000 33 H 1.787031 1.790481 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974334 -0.936366 -0.140004 2 8 0 4.582335 -1.209024 -0.195608 3 6 0 3.708188 -0.158568 -0.031759 4 6 0 2.353160 -0.545689 -0.104441 5 6 0 1.336843 0.409019 0.042602 6 6 0 1.701401 1.753487 0.264007 7 6 0 3.032468 2.127396 0.332834 8 6 0 4.050445 1.169628 0.185219 9 1 0 5.090878 1.470509 0.241660 10 1 0 3.301275 3.165656 0.503087 11 1 0 0.903339 2.479181 0.375629 12 6 0 -0.067636 -0.002069 -0.036329 13 7 0 -1.026221 0.843959 0.078864 14 6 0 -2.360180 0.401648 0.055078 15 6 0 -2.796326 -0.809161 0.621416 16 6 0 -4.142152 -1.165631 0.574939 17 6 0 -5.097154 -0.338926 -0.031399 18 6 0 -4.656427 0.872579 -0.583596 19 6 0 -3.318086 1.247630 -0.527394 20 1 0 -2.984370 2.191642 -0.947983 21 1 0 -5.376736 1.536944 -1.056520 22 6 0 -6.559326 -0.718971 -0.049798 23 1 0 -7.069390 -0.306972 -0.927388 24 1 0 -6.691050 -1.806441 -0.062593 25 1 0 -7.084672 -0.339515 0.837429 26 1 0 -4.458831 -2.103908 1.026155 27 1 0 -2.082706 -1.456219 1.123915 28 1 0 -0.248530 -1.068628 -0.212095 29 8 0 2.045889 -1.855797 -0.317340 30 1 0 2.891302 -2.333288 -0.392217 31 1 0 6.476960 -1.893412 -0.289695 32 1 0 6.274039 -0.238166 -0.931895 33 1 0 6.258922 -0.522565 0.835790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4441001 0.1471801 0.1356928 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8705351984 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 -0.000003 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810280668 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0095 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 0.000007304 -0.000001061 0.000017113 2 8 0.000042058 0.000008503 0.000002244 3 6 -0.000033426 0.000042334 -0.000055313 4 6 0.000047557 -0.000025807 0.000077790 5 6 -0.000052780 0.000013803 -0.000086105 6 6 0.000005803 0.000041061 -0.000001850 7 6 0.000040777 -0.000020150 0.000043370 8 6 -0.000043020 -0.000043907 -0.000020745 9 1 -0.000001261 0.000018375 0.000009785 10 1 -0.000008666 0.000010270 -0.000000006 11 1 0.000002869 -0.000001733 -0.000000955 12 6 0.000049193 -0.000045436 0.000072778 13 7 -0.000020776 0.000024849 -0.000036461 14 6 0.000003743 0.000002182 0.000028771 15 6 -0.000000392 0.000002631 -0.000013410 16 6 -0.000005001 0.000011612 0.000011837 17 6 -0.000007406 -0.000010881 -0.000018877 18 6 0.000016992 -0.000006910 0.000011623 19 6 -0.000019828 -0.000015157 -0.000034845 20 1 -0.000004117 0.000000714 0.000007932 21 1 -0.000005247 -0.000000727 0.000002077 22 6 -0.000000988 -0.000008594 0.000001984 23 1 -0.000009906 -0.000004210 0.000001518 24 1 0.000005922 -0.000003701 -0.000006723 25 1 0.000003099 0.000009567 0.000002523 26 1 -0.000001788 -0.000001948 -0.000003761 27 1 0.000000746 -0.000012421 0.000003218 28 1 -0.000003123 0.000001342 -0.000002709 29 8 -0.000028634 0.000025316 0.000018303 30 1 0.000016158 -0.000012373 -0.000018562 31 1 -0.000000788 0.000004325 -0.000002527 32 1 0.000000193 -0.000002628 -0.000003010 33 1 0.000004734 0.000000759 -0.000007008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086105 RMS 0.000024154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050912 RMS 0.000011437 Search for a local minimum. Step number 26 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 DE= -2.69D-07 DEPred=-1.69D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.78D-02 DXMaxT set to 8.01D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00265 0.00913 0.01462 0.01901 Eigenvalues --- 0.02175 0.02303 0.02392 0.02626 0.02647 Eigenvalues --- 0.02745 0.02801 0.02826 0.02832 0.02834 Eigenvalues --- 0.02839 0.02850 0.02851 0.02861 0.02873 Eigenvalues --- 0.02889 0.02904 0.02972 0.03356 0.04135 Eigenvalues --- 0.05144 0.07044 0.07090 0.10221 0.10642 Eigenvalues --- 0.15598 0.15840 0.15937 0.15993 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16023 0.16034 Eigenvalues --- 0.16086 0.16121 0.16261 0.16652 0.17457 Eigenvalues --- 0.20928 0.22100 0.22190 0.22730 0.22989 Eigenvalues --- 0.23509 0.24468 0.24883 0.25003 0.25027 Eigenvalues --- 0.25178 0.25712 0.27129 0.31051 0.31307 Eigenvalues --- 0.32040 0.32136 0.32163 0.32194 0.32288 Eigenvalues --- 0.32321 0.33187 0.33200 0.33222 0.33294 Eigenvalues --- 0.33309 0.33358 0.33464 0.33885 0.42400 Eigenvalues --- 0.43992 0.49501 0.49899 0.50406 0.50533 Eigenvalues --- 0.51613 0.52530 0.53966 0.54193 0.55427 Eigenvalues --- 0.55994 0.56332 0.56620 0.57021 0.57821 Eigenvalues --- 0.59510 0.62881 0.84521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.77820683D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.75269 -2.38457 0.29548 0.42750 -0.09109 Iteration 1 RMS(Cart)= 0.00363120 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68254 -0.00001 -0.00003 -0.00003 -0.00005 2.68249 R2 2.06230 0.00000 0.00001 -0.00003 -0.00001 2.06228 R3 2.07388 0.00000 -0.00001 0.00001 0.00000 2.07388 R4 2.07388 0.00001 0.00001 0.00000 0.00001 2.07389 R5 2.60099 -0.00004 -0.00002 -0.00004 -0.00006 2.60093 R6 2.66662 0.00004 0.00002 0.00001 0.00003 2.66665 R7 2.62415 -0.00003 -0.00001 -0.00001 -0.00002 2.62413 R8 2.64966 -0.00004 -0.00007 -0.00001 -0.00008 2.64958 R9 2.57456 0.00000 0.00000 0.00001 0.00001 2.57456 R10 2.66546 0.00002 -0.00008 0.00004 -0.00004 2.66542 R11 2.76945 0.00005 0.00011 0.00000 0.00011 2.76956 R12 2.61595 -0.00003 0.00002 -0.00002 0.00000 2.61595 R13 2.04928 0.00000 -0.00001 0.00001 -0.00001 2.04927 R14 2.65598 0.00003 -0.00002 0.00002 0.00000 2.65598 R15 2.05210 0.00000 0.00000 0.00000 0.00000 2.05209 R16 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R17 2.42586 -0.00004 0.00007 -0.00003 0.00003 2.42590 R18 2.07110 0.00000 -0.00004 0.00001 -0.00003 2.07106 R19 2.65616 0.00001 0.00002 0.00001 0.00003 2.65619 R20 2.65708 0.00001 -0.00013 0.00001 -0.00012 2.65696 R21 2.65407 -0.00003 0.00004 0.00001 0.00006 2.65413 R22 2.63241 0.00000 0.00003 0.00003 0.00006 2.63247 R23 2.05315 0.00000 0.00001 0.00001 0.00001 2.05317 R24 2.64772 -0.00001 -0.00008 -0.00002 -0.00010 2.64762 R25 2.05646 0.00000 -0.00001 -0.00001 -0.00002 2.05644 R26 2.65027 0.00000 0.00001 0.00004 0.00004 2.65032 R27 2.85512 0.00000 0.00001 -0.00001 0.00000 2.85513 R28 2.62868 0.00001 -0.00003 -0.00003 -0.00006 2.62862 R29 2.05614 0.00000 0.00001 0.00001 0.00002 2.05616 R30 2.05226 0.00000 0.00001 0.00000 0.00000 2.05227 R31 2.07015 0.00000 0.00005 0.00002 0.00007 2.07022 R32 2.07018 0.00000 -0.00005 -0.00001 -0.00007 2.07012 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 1.84026 0.00000 -0.00001 0.00000 -0.00001 1.84025 A1 1.85232 0.00000 0.00010 -0.00016 -0.00006 1.85226 A2 1.94092 0.00000 0.00003 -0.00001 0.00002 1.94094 A3 1.94071 0.00000 -0.00008 0.00010 0.00003 1.94074 A4 1.91046 0.00000 0.00005 -0.00003 0.00001 1.91047 A5 1.91048 0.00000 -0.00007 0.00006 -0.00001 1.91047 A6 1.90804 0.00000 -0.00004 0.00004 0.00001 1.90804 A7 2.06182 0.00000 0.00004 -0.00005 -0.00002 2.06180 A8 1.97616 0.00001 0.00004 -0.00006 -0.00002 1.97614 A9 2.20439 0.00000 -0.00001 0.00004 0.00003 2.20442 A10 2.10263 -0.00001 -0.00003 0.00002 -0.00001 2.10262 A11 2.09882 0.00000 -0.00002 0.00000 -0.00002 2.09880 A12 2.08109 -0.00001 0.00000 0.00000 0.00000 2.08108 A13 2.10328 0.00001 0.00002 0.00000 0.00003 2.10330 A14 2.06933 0.00001 0.00007 -0.00001 0.00006 2.06939 A15 2.09208 0.00000 -0.00001 -0.00001 -0.00002 2.09206 A16 2.12177 -0.00001 -0.00006 0.00001 -0.00004 2.12173 A17 2.11039 -0.00001 -0.00004 0.00001 -0.00003 2.11035 A18 2.05309 0.00000 0.00006 -0.00003 0.00003 2.05312 A19 2.11970 0.00000 -0.00001 0.00002 0.00000 2.11971 A20 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A21 2.09910 0.00001 0.00001 0.00001 0.00002 2.09912 A22 2.08142 -0.00001 -0.00001 -0.00001 -0.00002 2.08139 A23 2.08252 0.00000 0.00002 -0.00001 0.00001 2.08253 A24 2.10590 0.00001 0.00003 0.00001 0.00004 2.10594 A25 2.09476 -0.00001 -0.00005 0.00000 -0.00004 2.09472 A26 2.12459 0.00000 -0.00004 0.00002 -0.00002 2.12457 A27 2.02616 0.00000 0.00009 -0.00005 0.00004 2.02620 A28 2.13235 0.00000 -0.00004 0.00003 -0.00002 2.13233 A29 2.09413 -0.00003 -0.00021 0.00008 -0.00013 2.09400 A30 2.16343 0.00000 0.00005 0.00000 0.00005 2.16348 A31 2.05416 0.00000 -0.00001 0.00000 -0.00001 2.05414 A32 2.06483 0.00000 -0.00004 0.00000 -0.00004 2.06480 A33 2.10204 0.00000 0.00004 -0.00002 0.00002 2.10206 A34 2.08909 0.00002 0.00005 0.00001 0.00006 2.08916 A35 2.09162 -0.00001 -0.00009 0.00001 -0.00008 2.09154 A36 2.11995 0.00000 0.00001 0.00001 0.00002 2.11997 A37 2.08054 0.00000 0.00001 -0.00002 -0.00001 2.08053 A38 2.08268 0.00000 -0.00002 0.00000 -0.00002 2.08266 A39 2.05544 0.00000 -0.00002 0.00000 -0.00002 2.05542 A40 2.11354 0.00001 0.00015 0.00005 0.00021 2.11375 A41 2.11370 -0.00001 -0.00013 -0.00005 -0.00018 2.11351 A42 2.11688 0.00000 0.00000 -0.00001 -0.00001 2.11687 A43 2.08352 0.00000 0.00003 0.00001 0.00004 2.08356 A44 2.08273 0.00000 -0.00003 0.00000 -0.00003 2.08270 A45 2.10663 0.00001 0.00002 0.00001 0.00003 2.10666 A46 2.06533 0.00000 0.00004 -0.00001 0.00002 2.06535 A47 2.11106 -0.00001 -0.00005 0.00000 -0.00005 2.11101 A48 1.94524 0.00000 -0.00002 0.00003 0.00001 1.94525 A49 1.94573 0.00000 -0.00002 -0.00002 -0.00004 1.94569 A50 1.94554 -0.00001 0.00005 -0.00003 0.00003 1.94557 A51 1.88388 0.00000 0.00000 0.00000 0.00000 1.88388 A52 1.86961 0.00000 -0.00012 -0.00003 -0.00015 1.86946 A53 1.87002 0.00000 0.00010 0.00005 0.00014 1.87016 A54 1.86265 0.00000 -0.00001 -0.00001 -0.00002 1.86263 D1 3.13975 0.00001 -0.00101 -0.00009 -0.00110 3.13864 D2 -1.06716 0.00000 -0.00087 -0.00024 -0.00111 -1.06828 D3 1.06356 0.00001 -0.00095 -0.00012 -0.00107 1.06249 D4 -3.14064 0.00000 0.00067 0.00052 0.00120 -3.13945 D5 0.00166 0.00000 0.00090 0.00037 0.00127 0.00294 D6 -3.14139 -0.00001 -0.00008 -0.00014 -0.00021 3.14158 D7 0.00141 -0.00001 0.00010 -0.00015 -0.00005 0.00136 D8 -0.00047 -0.00001 -0.00029 0.00001 -0.00029 -0.00075 D9 -3.14085 -0.00001 -0.00011 -0.00001 -0.00012 -3.14097 D10 3.14137 0.00000 -0.00004 0.00012 0.00008 3.14145 D11 -0.00081 0.00001 0.00010 0.00011 0.00020 -0.00061 D12 0.00054 0.00000 0.00021 -0.00004 0.00016 0.00070 D13 3.14154 0.00001 0.00034 -0.00005 0.00028 -3.14136 D14 -0.00085 0.00001 0.00020 0.00003 0.00023 -0.00061 D15 3.14004 0.00001 0.00028 0.00001 0.00030 3.14033 D16 3.13952 0.00001 0.00002 0.00005 0.00006 3.13958 D17 -0.00278 0.00001 0.00010 0.00003 0.00013 -0.00265 D18 -0.00496 0.00002 -0.00028 0.00037 0.00008 -0.00488 D19 3.13785 0.00002 -0.00011 0.00035 0.00025 3.13810 D20 0.00213 0.00000 -0.00002 -0.00004 -0.00006 0.00207 D21 -3.14154 0.00000 -0.00002 0.00002 0.00000 -3.14153 D22 -3.13874 -0.00001 -0.00011 -0.00002 -0.00013 -3.13887 D23 0.00078 0.00000 -0.00011 0.00004 -0.00007 0.00071 D24 -3.12838 0.00000 -0.00321 -0.00021 -0.00343 -3.13180 D25 -0.00034 0.00000 -0.00313 -0.00033 -0.00346 -0.00380 D26 0.01248 0.00000 -0.00312 -0.00024 -0.00336 0.00913 D27 3.14052 0.00000 -0.00304 -0.00035 -0.00339 3.13713 D28 -0.00210 0.00000 -0.00006 0.00000 -0.00006 -0.00216 D29 3.14091 0.00000 -0.00024 0.00004 -0.00020 3.14071 D30 -3.14154 -0.00001 -0.00006 -0.00006 -0.00012 3.14152 D31 0.00147 -0.00001 -0.00024 -0.00003 -0.00026 0.00120 D32 0.00074 0.00000 -0.00003 0.00004 0.00001 0.00075 D33 -3.14027 0.00000 -0.00016 0.00005 -0.00011 -3.14038 D34 3.14093 0.00000 0.00014 0.00001 0.00015 3.14108 D35 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00005 D36 -3.09368 0.00001 -0.00003 -0.00013 -0.00015 -3.09383 D37 0.06229 0.00001 -0.00011 0.00000 -0.00012 0.06218 D38 0.63383 0.00001 -0.00061 0.00018 -0.00042 0.63340 D39 -2.55046 0.00001 -0.00071 0.00018 -0.00053 -2.55099 D40 3.12291 0.00000 -0.00004 -0.00003 -0.00006 3.12285 D41 0.01281 0.00000 0.00000 -0.00004 -0.00004 0.01277 D42 0.02425 0.00000 0.00007 -0.00002 0.00005 0.02430 D43 -3.08584 0.00000 0.00010 -0.00004 0.00007 -3.08578 D44 -3.14081 0.00000 0.00004 0.00005 0.00009 -3.14072 D45 0.02008 0.00000 0.00010 0.00002 0.00011 0.02019 D46 -0.03944 0.00000 -0.00006 0.00005 -0.00001 -0.03945 D47 3.12145 0.00000 0.00000 0.00001 0.00001 3.12146 D48 0.00019 0.00000 -0.00002 -0.00002 -0.00004 0.00015 D49 -3.13367 0.00000 -0.00008 0.00002 -0.00006 -3.13373 D50 3.11024 0.00000 -0.00005 -0.00001 -0.00006 3.11018 D51 -0.02362 0.00000 -0.00011 0.00003 -0.00008 -0.02370 D52 -0.00982 0.00000 -0.00005 0.00004 -0.00001 -0.00983 D53 -3.11734 0.00000 -0.00022 0.00009 -0.00013 -3.11747 D54 3.12402 0.00000 0.00002 0.00000 0.00001 3.12404 D55 0.01650 0.00000 -0.00015 0.00005 -0.00011 0.01640 D56 -0.00549 0.00000 0.00006 -0.00002 0.00005 -0.00544 D57 -3.13631 0.00000 0.00010 -0.00004 0.00005 -3.13625 D58 3.10203 0.00000 0.00024 -0.00006 0.00018 3.10220 D59 -0.02879 0.00000 0.00027 -0.00009 0.00018 -0.02861 D60 -2.63545 0.00001 0.00850 0.00284 0.01134 -2.62410 D61 -0.52913 0.00001 0.00848 0.00285 0.01133 -0.51780 D62 1.55972 0.00001 0.00863 0.00288 0.01151 1.57123 D63 0.54136 0.00001 0.00833 0.00289 0.01122 0.55258 D64 2.64767 0.00001 0.00830 0.00290 0.01120 2.65887 D65 -1.54665 0.00001 0.00846 0.00293 0.01138 -1.53527 D66 0.03061 0.00000 -0.00001 -0.00003 -0.00004 0.03057 D67 -3.13079 0.00000 -0.00007 0.00001 -0.00006 -3.13085 D68 -3.12175 0.00000 -0.00004 0.00000 -0.00004 -3.12179 D69 0.00003 0.00000 -0.00010 0.00003 -0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014858 0.001800 NO RMS Displacement 0.003631 0.001200 NO Predicted change in Energy=-1.555020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227121 0.604495 -0.239702 2 8 0 0.068424 -0.217298 0.879371 3 6 0 1.150498 0.116313 1.661781 4 6 0 1.350674 -0.769764 2.741638 5 6 0 2.413326 -0.567529 3.633686 6 6 0 3.269114 0.534007 3.424637 7 6 0 3.066626 1.400779 2.364454 8 6 0 2.001144 1.197152 1.470767 9 1 0 1.850026 1.880194 0.642013 10 1 0 3.731474 2.246065 2.213803 11 1 0 4.086019 0.676064 4.123544 12 6 0 2.612434 -1.492136 4.753245 13 7 0 3.566890 -1.334838 5.597183 14 6 0 3.758969 -2.275705 6.623619 15 6 0 3.555546 -3.658380 6.469771 16 6 0 3.789760 -4.528680 7.531982 17 6 0 4.231157 -4.061177 8.776804 18 6 0 4.443227 -2.682136 8.919081 19 6 0 4.230007 -1.805434 7.860388 20 1 0 4.405442 -0.739693 7.973711 21 1 0 4.790838 -2.291152 9.873125 22 6 0 4.512274 -5.015315 9.914043 23 1 0 4.334875 -4.543035 10.886478 24 1 0 3.881768 -5.909050 9.852975 25 1 0 5.557200 -5.354729 9.905305 26 1 0 3.632883 -5.595934 7.388512 27 1 0 3.241742 -4.052490 5.507139 28 1 0 1.892288 -2.314396 4.833258 29 8 0 0.501324 -1.822419 2.904899 30 1 0 -0.153089 -1.768551 2.185762 31 1 0 -1.106335 0.165556 -0.714339 32 1 0 -0.454224 1.632146 0.071349 33 1 0 0.606052 0.616993 -0.953895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419512 0.000000 3 C 2.398290 1.376353 0.000000 4 C 3.642309 2.327536 1.411132 0.000000 5 C 4.832053 3.634210 2.439423 1.402097 0.000000 6 C 5.065177 4.157795 2.787591 2.417999 1.410481 7 C 4.273695 3.716566 2.411462 2.792493 2.431458 8 C 2.870908 2.466947 1.388631 2.430429 2.821740 9 H 2.592175 2.762231 2.154192 3.417610 3.906247 10 H 4.938108 4.611594 3.391460 3.878406 3.416122 11 H 6.135652 5.240594 3.871806 3.388539 2.141118 12 C 6.114610 4.806673 3.779089 2.482020 1.465590 13 N 7.226670 5.978789 4.840679 3.658560 2.403080 14 C 8.443320 7.131168 6.094728 4.810148 3.697069 15 C 8.803279 7.433280 6.568815 5.206202 4.347575 16 C 10.143170 8.757488 7.937312 6.559420 5.725557 17 C 11.087927 9.719733 8.807124 7.453443 6.477789 18 C 10.793396 9.478991 8.446406 7.168113 6.043795 19 C 9.554330 8.281036 7.183260 5.963621 4.764216 20 H 9.525106 8.331404 7.153172 6.058638 4.778492 21 H 11.654783 10.367723 9.299147 8.062720 6.895944 22 C 12.535656 11.153209 10.282751 8.914248 7.976921 23 H 13.080550 11.707127 10.814103 9.459464 8.491172 24 H 12.695329 11.289961 10.529031 9.131802 8.328729 25 H 13.110755 11.746802 10.830836 9.488672 8.493199 26 H 10.560995 9.165371 8.460937 7.077700 6.393035 27 H 8.169865 6.796681 6.044749 4.690460 4.042406 28 H 6.224688 4.832962 4.064094 2.655957 2.182200 29 O 4.038449 2.620417 2.392792 1.362400 2.400339 30 H 3.394069 2.040125 2.350874 1.888883 3.182047 31 H 1.091313 2.016567 3.277448 4.342291 5.641874 32 H 1.097449 2.084826 2.720727 4.019611 5.074609 33 H 1.097454 2.084694 2.718246 4.016780 5.071019 6 7 8 9 10 6 C 0.000000 7 C 1.384299 0.000000 8 C 2.421801 1.405487 0.000000 9 H 3.401328 2.162581 1.084535 0.000000 10 H 2.147332 1.085921 2.155542 2.478756 0.000000 11 H 1.084428 2.158419 3.414010 4.309368 2.497542 12 C 2.510315 3.779096 4.287261 5.371788 4.655658 13 N 2.881182 4.264317 5.088207 6.151241 4.929220 14 C 4.285782 5.668894 6.457753 7.529620 6.316140 15 C 5.189508 6.533588 7.140197 8.218721 7.280569 16 C 6.540043 7.898403 8.527757 9.607701 8.612990 17 C 7.119475 8.503372 9.273681 10.351063 9.116137 18 C 6.473872 7.844001 8.745857 9.800480 8.351916 19 C 5.106093 6.468273 7.403419 8.447077 6.967575 20 H 4.858768 6.151245 7.198632 8.194374 6.522692 21 H 7.202789 8.543033 9.515791 10.548078 8.965143 22 C 8.628604 10.012615 10.779121 11.857747 10.612774 23 H 9.087975 10.467201 11.271720 12.344287 11.030470 24 H 9.122053 10.496476 11.148824 12.232830 11.175215 25 H 9.050503 10.426135 11.256737 12.324603 10.966519 26 H 7.308954 8.632254 9.155780 10.226746 9.395971 27 H 5.037213 6.296449 6.737219 7.797632 7.124442 28 H 3.463129 4.612655 4.863041 5.929832 5.571530 29 O 3.671993 4.154740 3.663879 4.544117 5.240614 30 H 4.306746 4.521410 3.734613 4.439479 5.586390 31 H 6.034188 5.330886 3.936407 3.676920 6.025522 32 H 5.129687 4.208116 2.859444 2.386787 4.742053 33 H 5.125459 4.204781 2.856895 2.385387 4.738823 11 12 13 14 15 11 H 0.000000 12 C 2.696120 0.000000 13 N 2.546534 1.283729 0.000000 14 C 3.882045 2.329554 1.405595 0.000000 15 C 4.957176 2.920366 2.482013 1.406002 0.000000 16 C 6.228530 4.281131 3.740822 2.429397 1.393044 17 C 6.641938 5.040760 4.240774 2.836737 2.437436 18 C 5.865345 4.703413 3.690282 2.429514 2.782112 19 C 4.488048 3.516964 2.404846 1.404503 2.412907 20 H 4.114630 3.761974 2.589450 2.144762 3.391591 21 H 6.508365 5.621125 4.549315 3.409440 3.870152 22 C 8.130398 6.531158 5.751082 4.347393 3.823560 23 H 8.546239 7.063381 6.233697 4.862553 4.571353 24 H 8.731084 6.864954 6.255744 4.862614 4.076519 25 H 8.483136 7.080607 6.219387 4.845976 4.322859 26 H 7.085429 4.982681 4.622786 3.409528 2.145736 27 H 4.998636 2.742225 2.738514 2.161254 1.086488 28 H 3.776109 1.095958 2.085044 2.586772 2.692749 29 O 4.536248 2.825288 4.108993 4.964534 5.040569 30 H 5.263191 3.783714 5.065979 5.937675 5.973121 31 H 7.115214 6.817012 7.995343 9.136551 9.379076 32 H 6.160209 6.409811 7.450315 8.715190 9.219963 33 H 6.155814 6.406671 7.449351 8.702144 9.060306 16 17 18 19 20 16 C 0.000000 17 C 1.401061 0.000000 18 C 2.400164 1.402487 0.000000 19 C 2.778081 2.434788 1.391006 0.000000 20 H 3.864015 3.421635 2.160610 1.086013 0.000000 21 H 3.389637 2.155957 1.088073 2.145125 2.482605 22 C 2.536346 1.510867 2.537409 3.821061 4.696514 23 H 3.398529 2.166489 2.710229 4.081994 4.791097 24 H 2.702017 2.166761 3.405931 4.575077 5.525225 25 H 3.072273 2.169143 3.058812 4.305882 5.133824 26 H 1.088221 2.154243 3.389619 3.866149 4.952007 27 H 2.151063 3.416098 3.868176 3.400545 4.291013 28 H 3.973232 4.906436 4.830784 3.858431 4.319500 29 O 6.288685 7.307732 7.242105 6.201631 6.489013 30 H 7.193500 8.241334 8.203557 7.170375 7.439026 31 H 10.677519 11.680577 11.476487 10.290155 10.328667 32 H 10.565426 11.408403 10.994562 9.717412 9.575453 33 H 10.422287 11.389168 11.094314 9.833249 9.796842 21 22 23 24 25 21 H 0.000000 22 C 2.738674 0.000000 23 H 2.511129 1.095513 0.000000 24 H 3.730415 1.095458 1.771843 0.000000 25 H 3.158140 1.098703 1.765114 1.765526 0.000000 26 H 4.293687 2.736558 3.719832 2.496710 3.177329 27 H 4.956193 4.686373 5.511159 4.768935 5.138195 28 H 5.813983 6.322474 6.897430 6.486689 6.957074 29 O 8.196085 8.683916 9.263016 8.740922 9.329779 30 H 9.154839 9.593405 10.175562 9.602602 10.249850 31 H 12.365535 13.090939 13.651247 13.170047 13.698653 32 H 11.788883 12.873751 13.342989 13.090098 13.478143 33 H 11.966374 12.848873 13.443380 13.042546 13.345320 26 27 28 29 30 26 H 0.000000 27 H 2.464707 0.000000 28 H 4.508602 2.301328 0.000000 29 O 6.644461 4.388024 2.428042 0.000000 30 H 7.486726 5.269990 3.389801 0.973816 0.000000 31 H 11.014134 8.683574 6.776262 4.431196 3.613866 32 H 11.067541 8.690400 6.614913 4.569037 4.015739 33 H 10.833187 8.396183 6.613515 4.566398 4.015540 31 32 33 31 H 0.000000 32 H 1.787019 0.000000 33 H 1.787023 1.790487 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974202 -0.936879 -0.136940 2 8 0 4.582241 -1.209153 -0.194619 3 6 0 3.708174 -0.158495 -0.031912 4 6 0 2.353122 -0.545498 -0.105102 5 6 0 1.336893 0.409384 0.041036 6 6 0 1.701438 1.753944 0.261770 7 6 0 3.032513 2.127768 0.330897 8 6 0 4.050460 1.169803 0.184334 9 1 0 5.090886 1.470683 0.240908 10 1 0 3.301378 3.166128 0.500441 11 1 0 0.903400 2.479764 0.372696 12 6 0 -0.067653 -0.001650 -0.038045 13 7 0 -1.026235 0.844009 0.080033 14 6 0 -2.360139 0.401507 0.055768 15 6 0 -2.795699 -0.811106 0.618527 16 6 0 -4.141539 -1.167633 0.571892 17 6 0 -5.097096 -0.339169 -0.031043 18 6 0 -4.656949 0.874202 -0.579650 19 6 0 -3.318639 1.249228 -0.523260 20 1 0 -2.985407 2.194632 -0.941101 21 1 0 -5.377688 1.540038 -1.049864 22 6 0 -6.559262 -0.719218 -0.049874 23 1 0 -7.067304 -0.313881 -0.931772 24 1 0 -6.691026 -1.806712 -0.054675 25 1 0 -7.086654 -0.332821 0.833134 26 1 0 -4.457734 -2.107412 1.020290 27 1 0 -2.081682 -1.459710 1.118477 28 1 0 -0.248601 -1.067727 -0.216542 29 8 0 2.045809 -1.855696 -0.317407 30 1 0 2.891209 -2.333327 -0.391473 31 1 0 6.476718 -1.894248 -0.284885 32 1 0 6.275477 -0.239535 -0.928986 33 1 0 6.257319 -0.522269 0.838944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4441058 0.1471951 0.1356842 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8790861474 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000004 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810281050 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0095 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 -0.000001290 0.000000931 0.000003034 2 8 0.000040098 0.000001132 -0.000001379 3 6 -0.000027262 0.000034885 -0.000026804 4 6 0.000027060 -0.000010672 0.000058257 5 6 -0.000035264 -0.000027995 -0.000030409 6 6 0.000020723 0.000048287 -0.000025234 7 6 0.000035988 -0.000016847 0.000048847 8 6 -0.000037715 -0.000034847 -0.000022723 9 1 -0.000002000 0.000013490 0.000005688 10 1 -0.000004855 0.000008326 -0.000000354 11 1 0.000002884 -0.000002532 0.000001632 12 6 0.000065974 -0.000001242 0.000061627 13 7 -0.000057131 0.000016255 -0.000039041 14 6 0.000017030 0.000016759 0.000030783 15 6 -0.000003492 -0.000018063 -0.000027956 16 6 -0.000007100 0.000003661 0.000019949 17 6 -0.000013311 -0.000027245 -0.000016670 18 6 0.000019317 0.000018819 0.000005378 19 6 -0.000015465 -0.000012061 -0.000014069 20 1 -0.000002900 0.000000812 0.000002409 21 1 -0.000007820 -0.000001853 0.000001499 22 6 0.000002781 -0.000006836 0.000001256 23 1 -0.000009207 -0.000005369 0.000001390 24 1 0.000003983 -0.000004046 -0.000006912 25 1 0.000002920 0.000009525 0.000001251 26 1 -0.000000481 -0.000003007 -0.000004920 27 1 0.000000560 -0.000007925 0.000004985 28 1 -0.000000203 -0.000011810 -0.000015281 29 8 -0.000021030 0.000022360 0.000017738 30 1 0.000011308 -0.000012188 -0.000020202 31 1 -0.000008582 0.000010593 -0.000008137 32 1 0.000000639 -0.000000416 -0.000002890 33 1 0.000003842 -0.000000878 -0.000002742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065974 RMS 0.000021161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063084 RMS 0.000010793 Search for a local minimum. Step number 27 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 27 DE= -3.81D-07 DEPred=-1.56D-07 R= 2.45D+00 Trust test= 2.45D+00 RLast= 2.87D-02 DXMaxT set to 8.01D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00265 0.00913 0.01409 0.01876 Eigenvalues --- 0.02057 0.02363 0.02623 0.02642 0.02713 Eigenvalues --- 0.02752 0.02803 0.02826 0.02832 0.02837 Eigenvalues --- 0.02844 0.02848 0.02855 0.02862 0.02879 Eigenvalues --- 0.02891 0.02914 0.02965 0.03229 0.04140 Eigenvalues --- 0.05064 0.07043 0.07085 0.10227 0.10688 Eigenvalues --- 0.15530 0.15867 0.15932 0.15993 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16022 0.16039 Eigenvalues --- 0.16063 0.16088 0.16304 0.16500 0.17486 Eigenvalues --- 0.21120 0.22099 0.22229 0.22709 0.22923 Eigenvalues --- 0.23394 0.24496 0.24886 0.24989 0.25035 Eigenvalues --- 0.25215 0.25369 0.27671 0.31155 0.31307 Eigenvalues --- 0.32028 0.32141 0.32166 0.32194 0.32299 Eigenvalues --- 0.32359 0.33194 0.33202 0.33256 0.33306 Eigenvalues --- 0.33318 0.33375 0.33473 0.33917 0.42114 Eigenvalues --- 0.44105 0.49059 0.49918 0.50248 0.50519 Eigenvalues --- 0.51292 0.52535 0.53654 0.54003 0.55435 Eigenvalues --- 0.56080 0.56363 0.56597 0.56722 0.57990 Eigenvalues --- 0.58496 0.64067 0.85189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.40556420D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.23452 -1.47647 -0.31954 0.88251 -0.32102 Iteration 1 RMS(Cart)= 0.00381573 RMS(Int)= 0.00001673 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68249 0.00001 -0.00006 0.00005 -0.00001 2.68248 R2 2.06228 0.00001 0.00000 0.00001 0.00001 2.06229 R3 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R4 2.07389 0.00000 0.00001 -0.00001 0.00000 2.07389 R5 2.60093 -0.00001 -0.00010 0.00004 -0.00006 2.60087 R6 2.66665 0.00004 0.00008 0.00002 0.00010 2.66675 R7 2.62413 -0.00002 -0.00005 -0.00001 -0.00006 2.62407 R8 2.64958 -0.00002 -0.00011 0.00001 -0.00010 2.64948 R9 2.57456 0.00000 0.00000 0.00000 0.00000 2.57457 R10 2.66542 0.00004 0.00001 0.00001 0.00002 2.66544 R11 2.76956 0.00002 0.00014 -0.00002 0.00012 2.76968 R12 2.61595 -0.00003 -0.00003 -0.00002 -0.00005 2.61590 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R14 2.65598 0.00004 0.00005 0.00001 0.00006 2.65604 R15 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R16 2.04947 0.00000 0.00001 0.00000 0.00001 2.04948 R17 2.42590 -0.00006 -0.00001 0.00000 -0.00002 2.42588 R18 2.07106 0.00001 -0.00002 0.00001 -0.00001 2.07105 R19 2.65619 0.00001 0.00004 -0.00001 0.00004 2.65622 R20 2.65696 0.00003 -0.00007 -0.00003 -0.00010 2.65686 R21 2.65413 -0.00002 0.00002 0.00003 0.00005 2.65417 R22 2.63247 0.00001 0.00006 0.00003 0.00009 2.63256 R23 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R24 2.64762 -0.00001 -0.00010 -0.00003 -0.00012 2.64750 R25 2.05644 0.00000 -0.00001 0.00000 -0.00001 2.05643 R26 2.65032 0.00002 0.00005 0.00004 0.00009 2.65040 R27 2.85513 0.00000 0.00000 0.00000 0.00000 2.85512 R28 2.62862 0.00000 -0.00005 -0.00003 -0.00008 2.62854 R29 2.05616 0.00000 0.00001 0.00000 0.00002 2.05618 R30 2.05227 0.00000 0.00001 0.00000 0.00001 2.05227 R31 2.07022 0.00000 0.00006 0.00002 0.00008 2.07030 R32 2.07012 0.00000 -0.00006 -0.00002 -0.00008 2.07004 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 1.84025 0.00001 -0.00001 0.00000 0.00000 1.84024 A1 1.85226 0.00002 -0.00005 0.00012 0.00007 1.85233 A2 1.94094 0.00000 0.00002 -0.00002 0.00001 1.94095 A3 1.94074 0.00000 -0.00001 -0.00003 -0.00004 1.94070 A4 1.91047 -0.00001 -0.00003 -0.00002 -0.00005 1.91043 A5 1.91047 0.00000 0.00003 -0.00002 0.00002 1.91049 A6 1.90804 0.00000 0.00003 -0.00004 -0.00001 1.90803 A7 2.06180 0.00001 -0.00004 0.00006 0.00002 2.06182 A8 1.97614 0.00001 0.00001 0.00002 0.00004 1.97618 A9 2.20442 -0.00001 0.00001 -0.00001 -0.00001 2.20441 A10 2.10262 -0.00001 -0.00002 -0.00001 -0.00003 2.10259 A11 2.09880 0.00000 -0.00002 0.00002 -0.00001 2.09879 A12 2.08108 -0.00001 -0.00002 -0.00001 -0.00004 2.08105 A13 2.10330 0.00001 0.00004 0.00000 0.00004 2.10335 A14 2.06939 0.00000 0.00007 -0.00002 0.00005 2.06944 A15 2.09206 0.00000 -0.00002 0.00003 0.00000 2.09206 A16 2.12173 0.00000 -0.00004 -0.00001 -0.00005 2.12168 A17 2.11035 0.00000 -0.00004 0.00000 -0.00004 2.11032 A18 2.05312 0.00000 0.00002 -0.00001 0.00001 2.05313 A19 2.11971 0.00000 0.00002 0.00001 0.00003 2.11974 A20 2.10267 0.00000 -0.00001 0.00001 0.00001 2.10268 A21 2.09912 0.00001 0.00006 -0.00001 0.00005 2.09917 A22 2.08139 -0.00001 -0.00005 -0.00001 -0.00006 2.08133 A23 2.08253 0.00000 0.00002 0.00000 0.00002 2.08255 A24 2.10594 0.00000 0.00005 0.00000 0.00005 2.10599 A25 2.09472 -0.00001 -0.00006 0.00000 -0.00006 2.09465 A26 2.12457 0.00000 -0.00001 0.00000 0.00000 2.12457 A27 2.02620 -0.00001 -0.00001 -0.00001 -0.00002 2.02619 A28 2.13233 0.00001 0.00001 0.00001 0.00002 2.13235 A29 2.09400 0.00000 -0.00011 0.00001 -0.00010 2.09390 A30 2.16348 0.00000 0.00004 0.00000 0.00004 2.16352 A31 2.05414 -0.00001 -0.00001 -0.00002 -0.00002 2.05412 A32 2.06480 0.00000 -0.00003 0.00001 -0.00002 2.06478 A33 2.10206 -0.00001 0.00000 -0.00002 -0.00001 2.10204 A34 2.08916 0.00001 0.00009 -0.00001 0.00009 2.08924 A35 2.09154 -0.00001 -0.00010 0.00002 -0.00007 2.09147 A36 2.11997 0.00000 0.00003 0.00001 0.00004 2.12001 A37 2.08053 0.00000 -0.00002 0.00000 -0.00002 2.08051 A38 2.08266 0.00000 -0.00001 0.00000 -0.00001 2.08265 A39 2.05542 0.00000 -0.00002 0.00001 -0.00002 2.05540 A40 2.11375 0.00001 0.00020 0.00005 0.00025 2.11399 A41 2.11351 -0.00001 -0.00017 -0.00006 -0.00023 2.11329 A42 2.11687 0.00000 -0.00001 -0.00001 -0.00003 2.11685 A43 2.08356 0.00000 0.00004 0.00000 0.00004 2.08360 A44 2.08270 0.00000 -0.00003 0.00001 -0.00002 2.08269 A45 2.10666 0.00001 0.00004 0.00000 0.00004 2.10670 A46 2.06535 0.00000 0.00002 -0.00002 0.00000 2.06536 A47 2.11101 0.00000 -0.00006 0.00002 -0.00005 2.11096 A48 1.94525 0.00000 0.00002 0.00002 0.00003 1.94528 A49 1.94569 0.00000 -0.00003 -0.00001 -0.00004 1.94565 A50 1.94557 -0.00001 -0.00001 -0.00001 -0.00002 1.94555 A51 1.88388 0.00000 0.00001 -0.00001 0.00000 1.88389 A52 1.86946 0.00000 -0.00013 -0.00004 -0.00017 1.86929 A53 1.87016 0.00001 0.00014 0.00005 0.00019 1.87035 A54 1.86263 0.00000 -0.00007 0.00003 -0.00004 1.86259 D1 3.13864 0.00001 -0.00060 0.00000 -0.00060 3.13805 D2 -1.06828 0.00001 -0.00065 0.00005 -0.00061 -1.06889 D3 1.06249 0.00001 -0.00060 -0.00004 -0.00064 1.06185 D4 -3.13945 0.00000 0.00099 0.00010 0.00108 -3.13836 D5 0.00294 0.00000 0.00097 0.00011 0.00109 0.00402 D6 3.14158 0.00000 -0.00037 0.00004 -0.00033 3.14125 D7 0.00136 -0.00001 -0.00027 0.00003 -0.00025 0.00112 D8 -0.00075 0.00000 -0.00036 0.00003 -0.00033 -0.00108 D9 -3.14097 -0.00001 -0.00026 0.00001 -0.00025 -3.14122 D10 3.14145 0.00000 0.00016 -0.00004 0.00012 3.14157 D11 -0.00061 0.00001 0.00037 -0.00004 0.00033 -0.00028 D12 0.00070 0.00000 0.00015 -0.00002 0.00012 0.00082 D13 -3.14136 0.00001 0.00036 -0.00002 0.00033 -3.14102 D14 -0.00061 0.00000 0.00035 -0.00003 0.00032 -0.00029 D15 3.14033 0.00000 0.00044 -0.00008 0.00036 3.14069 D16 3.13958 0.00001 0.00026 -0.00002 0.00024 3.13983 D17 -0.00265 0.00001 0.00034 -0.00007 0.00028 -0.00238 D18 -0.00488 0.00002 0.00086 0.00015 0.00101 -0.00387 D19 3.13810 0.00002 0.00095 0.00014 0.00109 3.13919 D20 0.00207 0.00000 -0.00015 0.00003 -0.00012 0.00195 D21 -3.14153 0.00000 0.00003 -0.00003 0.00001 -3.14153 D22 -3.13887 0.00000 -0.00024 0.00008 -0.00016 -3.13902 D23 0.00071 0.00000 -0.00005 0.00003 -0.00003 0.00069 D24 -3.13180 0.00002 -0.00267 0.00002 -0.00265 -3.13445 D25 -0.00380 0.00002 -0.00273 0.00011 -0.00262 -0.00642 D26 0.00913 0.00002 -0.00258 -0.00003 -0.00261 0.00651 D27 3.13713 0.00002 -0.00264 0.00006 -0.00258 3.13455 D28 -0.00216 0.00000 -0.00005 -0.00003 -0.00008 -0.00224 D29 3.14071 0.00000 -0.00018 -0.00002 -0.00020 3.14051 D30 3.14152 0.00000 -0.00024 0.00003 -0.00021 3.14131 D31 0.00120 0.00000 -0.00037 0.00004 -0.00034 0.00087 D32 0.00075 0.00000 0.00005 0.00003 0.00008 0.00083 D33 -3.14038 0.00000 -0.00015 0.00002 -0.00013 -3.14051 D34 3.14108 0.00000 0.00018 0.00002 0.00020 3.14128 D35 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D36 -3.09383 0.00001 -0.00003 0.00001 -0.00003 -3.09386 D37 0.06218 0.00001 0.00003 -0.00009 -0.00006 0.06212 D38 0.63340 0.00001 -0.00018 -0.00001 -0.00019 0.63321 D39 -2.55099 0.00001 -0.00029 0.00003 -0.00026 -2.55125 D40 3.12285 0.00000 -0.00011 0.00001 -0.00009 3.12276 D41 0.01277 0.00000 -0.00008 -0.00001 -0.00008 0.01269 D42 0.02430 0.00000 0.00000 -0.00002 -0.00002 0.02428 D43 -3.08578 0.00000 0.00003 -0.00004 -0.00001 -3.08579 D44 -3.14072 0.00000 0.00013 -0.00001 0.00012 -3.14060 D45 0.02019 0.00000 0.00015 -0.00004 0.00011 0.02030 D46 -0.03945 0.00000 0.00003 0.00002 0.00005 -0.03940 D47 3.12146 0.00000 0.00006 -0.00001 0.00004 3.12151 D48 0.00015 0.00000 -0.00003 0.00000 -0.00003 0.00012 D49 -3.13373 0.00000 -0.00004 0.00001 -0.00002 -3.13376 D50 3.11018 0.00000 -0.00006 0.00002 -0.00004 3.11014 D51 -0.02370 0.00000 -0.00006 0.00003 -0.00003 -0.02373 D52 -0.00983 0.00000 0.00003 0.00002 0.00005 -0.00979 D53 -3.11747 0.00000 0.00000 0.00001 0.00001 -3.11747 D54 3.12404 0.00000 0.00003 0.00000 0.00004 3.12408 D55 0.01640 0.00000 0.00000 0.00000 0.00000 0.01640 D56 -0.00544 0.00000 0.00000 -0.00001 -0.00001 -0.00545 D57 -3.13625 0.00000 -0.00001 -0.00002 -0.00003 -3.13629 D58 3.10220 0.00000 0.00004 0.00000 0.00004 3.10224 D59 -0.02861 0.00000 0.00003 -0.00001 0.00001 -0.02859 D60 -2.62410 0.00001 0.01043 0.00347 0.01390 -2.61020 D61 -0.51780 0.00001 0.01044 0.00347 0.01391 -0.50390 D62 1.57123 0.00001 0.01059 0.00352 0.01411 1.58535 D63 0.55258 0.00001 0.01040 0.00346 0.01386 0.56643 D64 2.65887 0.00001 0.01040 0.00346 0.01386 2.67273 D65 -1.53527 0.00001 0.01056 0.00351 0.01407 -1.52121 D66 0.03057 0.00000 -0.00003 -0.00001 -0.00004 0.03053 D67 -3.13085 0.00000 -0.00006 0.00003 -0.00003 -3.13088 D68 -3.12179 0.00000 -0.00002 0.00000 -0.00002 -3.12181 D69 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.020090 0.001800 NO RMS Displacement 0.003816 0.001200 NO Predicted change in Energy=-1.670723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225797 0.603225 -0.240983 2 8 0 0.068603 -0.217431 0.879217 3 6 0 1.150172 0.116627 1.662078 4 6 0 1.350066 -0.769143 2.742306 5 6 0 2.412422 -0.566614 3.634553 6 6 0 3.268054 0.535092 3.425682 7 6 0 3.065722 1.401657 2.365333 8 6 0 2.000625 1.197607 1.471235 9 1 0 1.849613 1.880615 0.642426 10 1 0 3.730279 2.247202 2.214855 11 1 0 4.084752 0.677339 4.124789 12 6 0 2.611516 -1.491162 4.754246 13 7 0 3.567461 -1.335215 5.596736 14 6 0 3.759231 -2.276073 6.623265 15 6 0 3.552850 -3.658359 6.470330 16 6 0 3.787079 -4.528690 7.532575 17 6 0 4.231419 -4.061592 8.776428 18 6 0 4.446420 -2.682865 8.917802 19 6 0 4.233174 -1.806230 7.859115 20 1 0 4.410855 -0.740784 7.971746 21 1 0 4.796337 -2.292127 9.871113 22 6 0 4.512590 -5.015547 9.913807 23 1 0 4.324244 -4.546742 10.885913 24 1 0 3.890213 -5.914465 9.846493 25 1 0 5.560472 -5.345829 9.911982 26 1 0 3.627851 -5.595681 7.389805 27 1 0 3.236725 -4.052339 5.508402 28 1 0 1.890040 -2.312118 4.835602 29 8 0 0.500719 -1.821804 2.905560 30 1 0 -0.152869 -1.768675 2.185621 31 1 0 -1.104439 0.163775 -0.716217 32 1 0 -0.453370 1.631150 0.068797 33 1 0 0.608203 0.615122 -0.954223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419506 0.000000 3 C 2.398273 1.376321 0.000000 4 C 3.642355 2.327581 1.411183 0.000000 5 C 4.832029 3.634184 2.439416 1.402043 0.000000 6 C 5.065182 4.157795 2.787621 2.417997 1.410492 7 C 4.273696 3.716545 2.411472 2.792482 2.431421 8 C 2.870877 2.466886 1.388599 2.430423 2.821702 9 H 2.592193 2.762220 2.154196 3.417639 3.906214 10 H 4.938050 4.611531 3.391439 3.878396 3.416116 11 H 6.135658 5.240592 3.871834 3.388522 2.141130 12 C 6.114664 4.806730 3.779155 2.482030 1.465654 13 N 7.226709 5.978832 4.840730 3.658558 2.403128 14 C 8.443264 7.131117 6.094717 4.810068 3.697099 15 C 8.802329 7.432396 6.568308 5.205573 4.347539 16 C 10.142383 8.756779 7.936937 6.558956 5.725583 17 C 11.087876 9.719699 8.807132 7.453392 6.477847 18 C 10.794042 9.479583 8.446771 7.168437 6.043872 19 C 9.555077 8.281722 7.183700 5.964025 4.764317 20 H 9.526480 8.332647 7.153957 6.059395 4.778631 21 H 11.655874 10.368705 9.299724 8.063260 6.896023 22 C 12.535656 11.153240 10.282806 8.914255 7.977014 23 H 13.077953 11.704160 10.812070 9.456972 8.489918 24 H 12.695629 11.290391 10.529318 9.132149 8.328960 25 H 13.113156 11.749550 10.832824 9.490934 8.494541 26 H 10.559639 9.164146 8.460273 7.076936 6.393020 27 H 8.168155 6.795062 6.043855 4.689365 4.042408 28 H 6.224765 4.833045 4.064167 2.655980 2.182243 29 O 4.038481 2.620459 2.392813 1.362401 2.400321 30 H 3.394058 2.040122 2.350825 1.888856 3.181992 31 H 1.091318 2.016620 3.277466 4.342385 5.641895 32 H 1.097445 2.084824 2.720969 4.020129 5.075189 33 H 1.097456 2.084662 2.717951 4.016326 5.070362 6 7 8 9 10 6 C 0.000000 7 C 1.384273 0.000000 8 C 2.421811 1.405518 0.000000 9 H 3.401312 2.162575 1.084540 0.000000 10 H 2.147342 1.085922 2.155533 2.478674 0.000000 11 H 1.084427 2.158412 3.414033 4.309359 2.497593 12 C 2.510344 3.779102 4.287287 5.371819 4.655696 13 N 2.881175 4.264291 5.088215 6.151240 4.929233 14 C 4.285841 5.668918 6.457752 7.529616 6.316243 15 C 5.189992 6.533916 7.140082 8.218620 7.281223 16 C 6.540477 7.898718 8.527704 9.607659 8.613598 17 C 7.119555 8.503416 9.273698 10.351078 9.116264 18 C 6.473575 7.843755 8.745933 9.800541 8.351522 19 C 5.105740 6.468008 7.403535 8.447177 6.967129 20 H 4.858040 6.150715 7.198834 8.194548 6.521736 21 H 7.202250 8.542588 9.515893 10.548157 8.964390 22 C 8.628686 10.012662 10.779160 11.857782 10.612888 23 H 9.088213 10.467454 11.270888 12.343570 11.031669 24 H 9.121988 10.496341 11.148859 12.232831 11.174984 25 H 9.050553 10.426133 11.257677 12.325447 10.965833 26 H 7.309590 8.632731 9.155660 10.226644 9.396884 27 H 5.038176 6.297157 6.737106 7.797547 7.125676 28 H 3.463149 4.612654 4.863061 5.929870 5.571552 29 O 3.672006 4.154731 3.663857 4.544139 5.240605 30 H 4.306716 4.521352 3.734529 4.439448 5.586319 31 H 6.034227 5.330905 3.936391 3.676938 6.025475 32 H 5.130206 4.208414 2.859524 2.386422 4.742151 33 H 5.124917 4.204460 2.856741 2.385761 4.738575 11 12 13 14 15 11 H 0.000000 12 C 2.696115 0.000000 13 N 2.546486 1.283721 0.000000 14 C 3.882136 2.329499 1.405614 0.000000 15 C 4.958100 2.920239 2.482011 1.405951 0.000000 16 C 6.229313 4.281078 3.740853 2.429383 1.393091 17 C 6.642042 5.040748 4.240803 2.836751 2.437445 18 C 5.864704 4.703427 3.690286 2.429529 2.782117 19 C 4.487242 3.516995 2.404868 1.404528 2.412870 20 H 4.112966 3.762046 2.589466 2.144790 3.391557 21 H 6.507252 5.621149 4.549299 3.409453 3.870165 22 C 8.130481 6.531190 5.751105 4.347406 3.823688 23 H 8.547583 7.061681 6.233941 4.862648 4.569644 24 H 8.730842 6.865249 6.255727 4.862536 4.074592 25 H 8.482211 7.082163 6.219201 4.845982 4.327016 26 H 7.086598 4.982588 4.622804 3.409494 2.145758 27 H 5.000338 2.742128 2.738603 2.161262 1.086491 28 H 3.776092 1.095954 2.085044 2.586680 2.692516 29 O 4.536246 2.825319 4.109027 4.964432 5.039447 30 H 5.263154 3.783738 5.066009 5.937564 5.971767 31 H 7.115251 6.817119 7.995436 9.136527 9.377927 32 H 6.160794 6.410600 7.451477 8.716274 9.219996 33 H 6.155211 6.405959 7.448227 8.700937 9.058564 16 17 18 19 20 16 C 0.000000 17 C 1.400996 0.000000 18 C 2.400136 1.402533 0.000000 19 C 2.778023 2.434773 1.390964 0.000000 20 H 3.863961 3.421619 2.160548 1.086017 0.000000 21 H 3.389628 2.156032 1.088081 2.145084 2.482511 22 C 2.536467 1.510867 2.537284 3.820935 4.696334 23 H 3.396138 2.166544 2.713378 4.084140 4.794287 24 H 2.699116 2.166702 3.408088 4.576558 5.527451 25 H 3.078022 2.169131 3.053012 4.301714 5.127629 26 H 1.088213 2.154170 3.389591 3.866084 4.951947 27 H 2.151064 3.416065 3.868182 3.400554 4.291042 28 H 3.973111 4.906407 4.830828 3.858476 4.319606 29 O 6.287818 7.307658 7.242723 6.202352 6.490300 30 H 7.192412 8.241250 8.204357 7.171285 7.440657 31 H 10.676551 11.680557 11.477357 10.291130 10.330411 32 H 10.565652 11.409531 10.996525 9.719482 9.578275 33 H 10.420642 11.387929 11.093489 9.832512 9.796507 21 22 23 24 25 21 H 0.000000 22 C 2.738494 0.000000 23 H 2.517137 1.095556 0.000000 24 H 3.734032 1.095417 1.771848 0.000000 25 H 3.148122 1.098702 1.765034 1.765616 0.000000 26 H 4.293684 2.736769 3.715913 2.491138 3.187291 27 H 4.956207 4.686491 5.508608 4.765878 5.144360 28 H 5.814064 6.322537 6.893849 6.487420 6.960253 29 O 8.197101 8.683929 9.259085 8.741572 9.333263 30 H 9.156170 9.593412 10.171395 9.603283 10.253534 31 H 12.366979 13.090982 13.648039 13.170512 13.701656 32 H 11.791392 12.874920 13.341736 13.092224 13.480832 33 H 11.965804 12.847675 13.440335 13.040803 13.346622 26 27 28 29 30 26 H 0.000000 27 H 2.464663 0.000000 28 H 4.508407 2.300998 0.000000 29 O 6.643008 4.385863 2.428102 0.000000 30 H 7.484875 5.267385 3.389868 0.973814 0.000000 31 H 11.012425 8.681428 6.776403 4.431290 3.613932 32 H 11.067096 8.689542 6.615388 4.569508 4.016224 33 H 10.831212 8.394036 6.613162 4.565971 4.015014 31 32 33 31 H 0.000000 32 H 1.786989 0.000000 33 H 1.787038 1.790481 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974185 -0.937259 -0.134120 2 8 0 4.582250 -1.209199 -0.193801 3 6 0 3.708195 -0.158424 -0.032066 4 6 0 2.353090 -0.545316 -0.105845 5 6 0 1.336932 0.409655 0.039678 6 6 0 1.701452 1.754298 0.260009 7 6 0 3.032505 2.128042 0.329476 8 6 0 4.050462 1.169911 0.183770 9 1 0 5.090874 1.470828 0.240499 10 1 0 3.301444 3.166466 0.498514 11 1 0 0.903406 2.480180 0.370465 12 6 0 -0.067687 -0.001330 -0.039565 13 7 0 -1.026260 0.844000 0.080816 14 6 0 -2.360121 0.401325 0.056240 15 6 0 -2.795208 -0.812624 0.616353 16 6 0 -4.141091 -1.169164 0.569674 17 6 0 -5.097077 -0.339401 -0.030638 18 6 0 -4.657370 0.875349 -0.576658 19 6 0 -3.319089 1.250314 -0.520212 20 1 0 -2.986218 2.196733 -0.936048 21 1 0 -5.378431 1.542263 -1.044863 22 6 0 -6.559291 -0.719256 -0.049648 23 1 0 -7.064633 -0.323528 -0.937494 24 1 0 -6.691311 -1.806667 -0.042859 25 1 0 -7.089232 -0.322833 0.827368 26 1 0 -4.456911 -2.110044 1.016003 27 1 0 -2.080894 -1.462405 1.114351 28 1 0 -0.248631 -1.067040 -0.220224 29 8 0 2.045793 -1.855540 -0.318024 30 1 0 2.891210 -2.333360 -0.390629 31 1 0 6.476754 -1.894775 -0.280969 32 1 0 6.276839 -0.240278 -0.925955 33 1 0 6.255890 -0.522344 0.842044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4441529 0.1472039 0.1356764 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8818228702 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000001 -0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810281458 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0095 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 0.000002652 0.000008120 -0.000002495 2 8 0.000016919 -0.000013658 -0.000003697 3 6 -0.000014999 0.000018294 0.000002738 4 6 -0.000007173 0.000009220 0.000018373 5 6 -0.000006220 -0.000044596 0.000029200 6 6 0.000028590 0.000029344 -0.000033749 7 6 0.000017725 -0.000003884 0.000030926 8 6 -0.000014700 -0.000009445 -0.000013289 9 1 -0.000000461 0.000004594 0.000002422 10 1 0.000000606 0.000004191 0.000000702 11 1 0.000000813 -0.000000540 0.000003888 12 6 0.000054987 0.000030520 0.000025497 13 7 -0.000070189 0.000008609 -0.000026451 14 6 0.000016497 0.000013625 0.000017958 15 6 -0.000004463 -0.000018664 -0.000031731 16 6 -0.000008149 -0.000006654 0.000022706 17 6 -0.000012923 -0.000035220 -0.000013566 18 6 0.000015873 0.000033672 -0.000003004 19 6 -0.000006099 -0.000003056 0.000014239 20 1 -0.000001880 -0.000000080 -0.000002006 21 1 -0.000006706 -0.000002896 0.000000837 22 6 0.000003519 -0.000004957 -0.000001025 23 1 -0.000008701 -0.000005517 0.000001835 24 1 0.000002404 -0.000004075 -0.000006860 25 1 0.000001676 0.000007808 0.000001990 26 1 0.000001879 -0.000002771 -0.000004409 27 1 0.000001195 -0.000002245 0.000004053 28 1 0.000007597 -0.000020476 -0.000021348 29 8 -0.000007332 0.000011521 0.000005911 30 1 -0.000000144 -0.000008805 -0.000013692 31 1 -0.000005270 0.000005962 -0.000001200 32 1 0.000000633 0.000001891 -0.000000991 33 1 0.000001843 0.000000168 -0.000003761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070189 RMS 0.000016625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057482 RMS 0.000009845 Search for a local minimum. Step number 28 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 27 28 DE= -4.09D-07 DEPred=-1.67D-07 R= 2.45D+00 Trust test= 2.45D+00 RLast= 3.47D-02 DXMaxT set to 8.01D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 -1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00264 0.00903 0.01250 0.01727 Eigenvalues --- 0.01937 0.02396 0.02603 0.02626 0.02662 Eigenvalues --- 0.02787 0.02817 0.02822 0.02831 0.02834 Eigenvalues --- 0.02840 0.02850 0.02857 0.02863 0.02874 Eigenvalues --- 0.02888 0.02910 0.02986 0.03479 0.04148 Eigenvalues --- 0.05012 0.07041 0.07083 0.10238 0.10688 Eigenvalues --- 0.15628 0.15898 0.15919 0.15962 0.15996 Eigenvalues --- 0.15997 0.16001 0.16006 0.16007 0.16037 Eigenvalues --- 0.16050 0.16091 0.16282 0.16358 0.17504 Eigenvalues --- 0.21225 0.22027 0.22188 0.22702 0.23002 Eigenvalues --- 0.23475 0.24546 0.24889 0.24986 0.25040 Eigenvalues --- 0.25182 0.25481 0.27489 0.31241 0.31308 Eigenvalues --- 0.32024 0.32140 0.32169 0.32194 0.32299 Eigenvalues --- 0.32345 0.33193 0.33204 0.33258 0.33307 Eigenvalues --- 0.33328 0.33362 0.33482 0.33953 0.42543 Eigenvalues --- 0.44453 0.49283 0.49930 0.50158 0.50644 Eigenvalues --- 0.51117 0.52578 0.53300 0.53997 0.55360 Eigenvalues --- 0.56133 0.56293 0.56438 0.56636 0.58016 Eigenvalues --- 0.58383 0.63416 0.83843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.44799724D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.52201 -1.69500 -0.68852 1.25452 -0.39300 Iteration 1 RMS(Cart)= 0.00505505 RMS(Int)= 0.00004145 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68248 0.00001 0.00001 -0.00002 -0.00001 2.68247 R2 2.06229 0.00000 0.00001 0.00000 0.00001 2.06230 R3 2.07387 0.00000 0.00000 0.00000 -0.00001 2.07386 R4 2.07389 0.00000 0.00000 0.00001 0.00001 2.07390 R5 2.60087 0.00000 -0.00006 -0.00001 -0.00007 2.60079 R6 2.66675 0.00001 0.00013 -0.00001 0.00011 2.66686 R7 2.62407 0.00000 -0.00008 0.00000 -0.00008 2.62399 R8 2.64948 0.00001 -0.00011 -0.00001 -0.00011 2.64936 R9 2.57457 0.00000 0.00001 -0.00001 0.00001 2.57457 R10 2.66544 0.00004 0.00008 0.00000 0.00008 2.66552 R11 2.76968 -0.00002 0.00011 -0.00001 0.00010 2.76979 R12 2.61590 -0.00001 -0.00009 0.00000 -0.00009 2.61581 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R14 2.65604 0.00002 0.00010 -0.00001 0.00010 2.65614 R15 2.05209 0.00000 0.00000 0.00001 0.00001 2.05210 R16 2.04948 0.00000 0.00001 0.00000 0.00001 2.04950 R17 2.42588 -0.00006 -0.00007 0.00001 -0.00005 2.42583 R18 2.07105 0.00001 0.00002 -0.00001 0.00001 2.07107 R19 2.65622 0.00001 0.00003 0.00000 0.00003 2.65625 R20 2.65686 0.00003 -0.00006 -0.00005 -0.00011 2.65675 R21 2.65417 0.00000 0.00004 0.00004 0.00008 2.65425 R22 2.63256 0.00002 0.00011 0.00004 0.00014 2.63270 R23 2.05317 0.00000 0.00000 -0.00001 0.00000 2.05316 R24 2.64750 0.00000 -0.00013 -0.00005 -0.00018 2.64732 R25 2.05643 0.00000 -0.00001 0.00000 -0.00002 2.05641 R26 2.65040 0.00003 0.00013 0.00003 0.00016 2.65056 R27 2.85512 0.00000 -0.00001 0.00000 0.00000 2.85512 R28 2.62854 -0.00001 -0.00010 -0.00004 -0.00014 2.62841 R29 2.05618 0.00000 0.00002 0.00000 0.00002 2.05619 R30 2.05227 0.00000 0.00001 0.00000 0.00001 2.05228 R31 2.07030 0.00000 0.00009 0.00003 0.00012 2.07042 R32 2.07004 0.00000 -0.00008 -0.00002 -0.00010 2.06994 R33 2.07625 0.00000 0.00000 0.00000 -0.00001 2.07624 R34 1.84024 0.00001 0.00001 0.00000 0.00001 1.84025 A1 1.85233 0.00000 0.00008 -0.00007 0.00001 1.85234 A2 1.94095 0.00000 -0.00001 0.00002 0.00002 1.94096 A3 1.94070 0.00000 -0.00001 0.00000 -0.00001 1.94069 A4 1.91043 -0.00001 -0.00011 0.00004 -0.00007 1.91035 A5 1.91049 0.00000 0.00005 -0.00001 0.00004 1.91053 A6 1.90803 0.00000 0.00000 0.00001 0.00002 1.90805 A7 2.06182 0.00001 0.00006 -0.00006 0.00000 2.06182 A8 1.97618 0.00000 0.00003 -0.00002 0.00001 1.97619 A9 2.20441 0.00000 0.00001 0.00000 0.00002 2.20443 A10 2.10259 0.00000 -0.00004 0.00001 -0.00003 2.10256 A11 2.09879 0.00000 0.00001 -0.00001 0.00000 2.09879 A12 2.08105 -0.00001 -0.00007 0.00000 -0.00007 2.08098 A13 2.10335 0.00001 0.00006 0.00001 0.00007 2.10342 A14 2.06944 -0.00001 0.00003 0.00000 0.00003 2.06948 A15 2.09206 0.00000 0.00001 0.00000 0.00001 2.09208 A16 2.12168 0.00001 -0.00004 0.00000 -0.00005 2.12163 A17 2.11032 0.00000 -0.00003 0.00000 -0.00002 2.11029 A18 2.05313 0.00000 -0.00002 0.00001 -0.00002 2.05311 A19 2.11974 0.00000 0.00005 -0.00001 0.00004 2.11978 A20 2.10268 0.00000 0.00001 -0.00001 0.00000 2.10268 A21 2.09917 0.00000 0.00007 0.00000 0.00007 2.09925 A22 2.08133 0.00000 -0.00008 0.00000 -0.00007 2.08126 A23 2.08255 0.00000 0.00002 0.00000 0.00002 2.08256 A24 2.10599 0.00000 0.00005 0.00000 0.00006 2.10604 A25 2.09465 0.00000 -0.00007 0.00000 -0.00007 2.09458 A26 2.12457 0.00000 0.00002 0.00000 0.00002 2.12459 A27 2.02619 -0.00001 -0.00008 0.00003 -0.00005 2.02614 A28 2.13235 0.00000 0.00006 -0.00002 0.00003 2.13238 A29 2.09390 0.00002 -0.00002 -0.00002 -0.00004 2.09386 A30 2.16352 0.00000 0.00002 0.00002 0.00004 2.16357 A31 2.05412 -0.00001 -0.00002 -0.00002 -0.00004 2.05408 A32 2.06478 0.00001 0.00000 0.00000 0.00000 2.06477 A33 2.10204 -0.00001 -0.00005 0.00001 -0.00004 2.10201 A34 2.08924 0.00001 0.00010 0.00000 0.00010 2.08934 A35 2.09147 0.00000 -0.00005 -0.00001 -0.00006 2.09141 A36 2.12001 0.00000 0.00005 -0.00001 0.00004 2.12005 A37 2.08051 0.00000 -0.00004 0.00002 -0.00002 2.08048 A38 2.08265 0.00000 -0.00001 -0.00001 -0.00002 2.08262 A39 2.05540 0.00000 -0.00001 0.00000 -0.00001 2.05539 A40 2.11399 0.00000 0.00027 0.00007 0.00034 2.11433 A41 2.11329 -0.00001 -0.00026 -0.00007 -0.00033 2.11295 A42 2.11685 0.00000 -0.00004 0.00000 -0.00003 2.11681 A43 2.08360 0.00000 0.00005 0.00000 0.00004 2.08365 A44 2.08269 0.00000 -0.00001 0.00000 -0.00001 2.08268 A45 2.10670 0.00000 0.00005 -0.00001 0.00004 2.10674 A46 2.06536 0.00000 -0.00002 0.00000 -0.00002 2.06534 A47 2.11096 0.00000 -0.00003 0.00001 -0.00002 2.11094 A48 1.94528 0.00000 0.00006 0.00000 0.00006 1.94534 A49 1.94565 0.00000 -0.00005 -0.00001 -0.00006 1.94559 A50 1.94555 -0.00001 -0.00006 0.00002 -0.00004 1.94552 A51 1.88389 0.00000 0.00001 -0.00001 0.00000 1.88389 A52 1.86929 0.00000 -0.00018 -0.00006 -0.00024 1.86905 A53 1.87035 0.00000 0.00022 0.00006 0.00028 1.87063 A54 1.86259 0.00001 0.00000 -0.00001 -0.00001 1.86258 D1 3.13805 0.00001 -0.00023 0.00013 -0.00010 3.13794 D2 -1.06889 0.00000 -0.00033 0.00015 -0.00018 -1.06906 D3 1.06185 0.00001 -0.00033 0.00018 -0.00015 1.06170 D4 -3.13836 0.00000 0.00120 -0.00035 0.00085 -3.13751 D5 0.00402 0.00000 0.00110 -0.00034 0.00076 0.00478 D6 3.14125 0.00000 -0.00040 0.00000 -0.00040 3.14085 D7 0.00112 0.00000 -0.00040 -0.00002 -0.00042 0.00070 D8 -0.00108 0.00000 -0.00031 0.00000 -0.00031 -0.00139 D9 -3.14122 0.00000 -0.00031 -0.00002 -0.00033 -3.14155 D10 3.14157 0.00000 0.00017 0.00000 0.00017 -3.14145 D11 -0.00028 0.00000 0.00042 -0.00002 0.00040 0.00012 D12 0.00082 0.00000 0.00006 0.00001 0.00007 0.00089 D13 -3.14102 0.00000 0.00031 -0.00001 0.00030 -3.14073 D14 -0.00029 0.00000 0.00035 0.00000 0.00036 0.00006 D15 3.14069 0.00000 0.00035 0.00000 0.00035 3.14104 D16 3.13983 0.00000 0.00035 0.00002 0.00037 3.14020 D17 -0.00238 0.00000 0.00035 0.00002 0.00037 -0.00201 D18 -0.00387 0.00001 0.00168 -0.00006 0.00162 -0.00225 D19 3.13919 0.00001 0.00168 -0.00008 0.00160 3.14079 D20 0.00195 0.00000 -0.00016 0.00000 -0.00017 0.00178 D21 -3.14153 0.00000 0.00002 -0.00003 -0.00001 -3.14153 D22 -3.13902 0.00000 -0.00016 0.00000 -0.00016 -3.13919 D23 0.00069 0.00000 0.00003 -0.00003 0.00000 0.00069 D24 -3.13445 0.00003 -0.00191 0.00031 -0.00160 -3.13605 D25 -0.00642 0.00003 -0.00185 0.00027 -0.00158 -0.00800 D26 0.00651 0.00003 -0.00192 0.00031 -0.00161 0.00490 D27 3.13455 0.00003 -0.00186 0.00027 -0.00159 3.13295 D28 -0.00224 0.00000 -0.00008 0.00001 -0.00007 -0.00230 D29 3.14051 0.00000 -0.00016 0.00000 -0.00016 3.14034 D30 3.14131 0.00000 -0.00027 0.00003 -0.00024 3.14107 D31 0.00087 0.00000 -0.00036 0.00003 -0.00033 0.00054 D32 0.00083 0.00000 0.00013 -0.00001 0.00012 0.00095 D33 -3.14051 0.00000 -0.00012 0.00001 -0.00011 -3.14062 D34 3.14128 0.00000 0.00022 0.00000 0.00021 3.14149 D35 -0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00007 D36 -3.09386 0.00000 0.00002 0.00000 0.00002 -3.09384 D37 0.06212 0.00001 -0.00004 0.00004 0.00000 0.06212 D38 0.63321 0.00001 0.00010 0.00015 0.00025 0.63346 D39 -2.55125 0.00001 0.00007 0.00010 0.00017 -2.55108 D40 3.12276 0.00000 -0.00011 -0.00003 -0.00014 3.12262 D41 0.01269 0.00000 -0.00012 -0.00001 -0.00013 0.01256 D42 0.02428 0.00000 -0.00008 0.00002 -0.00006 0.02422 D43 -3.08579 0.00000 -0.00009 0.00004 -0.00005 -3.08584 D44 -3.14060 0.00000 0.00014 0.00002 0.00016 -3.14044 D45 0.02030 0.00000 0.00009 0.00001 0.00011 0.02041 D46 -0.03940 0.00000 0.00012 -0.00003 0.00009 -0.03930 D47 3.12151 0.00000 0.00007 -0.00004 0.00004 3.12154 D48 0.00012 0.00000 -0.00003 0.00001 -0.00002 0.00009 D49 -3.13376 0.00000 0.00002 0.00000 0.00002 -3.13374 D50 3.11014 0.00000 -0.00002 0.00000 -0.00002 3.11012 D51 -0.02373 0.00000 0.00003 -0.00002 0.00001 -0.02372 D52 -0.00979 0.00000 0.00010 -0.00004 0.00007 -0.00972 D53 -3.11747 0.00000 0.00015 -0.00012 0.00004 -3.11743 D54 3.12408 0.00000 0.00005 -0.00002 0.00003 3.12410 D55 0.01640 0.00000 0.00010 -0.00010 0.00000 0.01639 D56 -0.00545 0.00000 -0.00006 0.00003 -0.00003 -0.00548 D57 -3.13629 0.00000 -0.00011 0.00004 -0.00008 -3.13637 D58 3.10224 0.00000 -0.00010 0.00011 0.00001 3.10226 D59 -0.02859 0.00000 -0.00015 0.00012 -0.00003 -0.02863 D60 -2.61020 0.00001 0.01511 0.00458 0.01969 -2.59051 D61 -0.50390 0.00001 0.01513 0.00456 0.01969 -0.48421 D62 1.58535 0.00001 0.01534 0.00464 0.01998 1.60532 D63 0.56643 0.00001 0.01515 0.00450 0.01965 0.58608 D64 2.67273 0.00001 0.01517 0.00448 0.01965 2.69238 D65 -1.52121 0.00001 0.01538 0.00456 0.01994 -1.50127 D66 0.03053 0.00000 -0.00005 0.00000 -0.00005 0.03048 D67 -3.13088 0.00000 0.00000 0.00001 0.00001 -3.13087 D68 -3.12181 0.00000 0.00000 0.00000 0.00000 -3.12181 D69 -0.00004 0.00000 0.00005 0.00000 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.031932 0.001800 NO RMS Displacement 0.005055 0.001200 NO Predicted change in Energy=-1.786037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225174 0.602760 -0.241554 2 8 0 0.068211 -0.216941 0.879606 3 6 0 1.149753 0.117085 1.662449 4 6 0 1.349265 -0.768359 2.743093 5 6 0 2.411816 -0.566073 3.635069 6 6 0 3.267871 0.535295 3.425874 7 6 0 3.065803 1.401609 2.365329 8 6 0 2.000601 1.197635 1.471256 9 1 0 1.849795 1.880571 0.642343 10 1 0 3.730522 2.246988 2.214606 11 1 0 4.084734 0.677321 4.124836 12 6 0 2.610788 -1.490514 4.754945 13 7 0 3.567963 -1.335770 5.596214 14 6 0 3.759422 -2.276576 6.622868 15 6 0 3.550932 -3.658567 6.470660 16 6 0 3.785183 -4.528863 7.533027 17 6 0 4.231599 -4.061999 8.776119 18 6 0 4.448656 -2.683437 8.916785 19 6 0 4.235385 -1.806952 7.858073 20 1 0 4.414654 -0.741705 7.970121 21 1 0 4.800165 -2.292800 9.869563 22 6 0 4.512907 -5.015565 9.913788 23 1 0 4.307346 -4.552375 10.885170 24 1 0 3.903563 -5.922533 9.836795 25 1 0 5.565193 -5.331393 9.922924 26 1 0 3.624313 -5.595676 7.390824 27 1 0 3.233157 -4.052533 5.509272 28 1 0 1.888081 -2.310282 4.837450 29 8 0 0.499242 -1.820398 2.906867 30 1 0 -0.153493 -1.767981 2.186097 31 1 0 -1.103944 0.163443 -0.716685 32 1 0 -0.452217 1.631150 0.067060 33 1 0 0.609141 0.613362 -0.954456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419502 0.000000 3 C 2.398235 1.376281 0.000000 4 C 3.642382 2.327605 1.411243 0.000000 5 C 4.831986 3.634137 2.439413 1.401982 0.000000 6 C 5.065170 4.157784 2.787650 2.418006 1.410534 7 C 4.273702 3.716535 2.411491 2.792484 2.431401 8 C 2.870831 2.466822 1.388555 2.430419 2.821675 9 H 2.592213 2.762226 2.154194 3.417675 3.906192 10 H 4.937990 4.611475 3.391421 3.878402 3.416140 11 H 6.135652 5.240580 3.871864 3.388509 2.141158 12 C 6.114693 4.806759 3.779223 2.482034 1.465709 13 N 7.226709 5.978832 4.840768 3.658535 2.403165 14 C 8.443214 7.131072 6.094730 4.810013 3.697134 15 C 8.801801 7.431959 6.568113 5.205324 4.347606 16 C 10.142023 8.756515 7.936877 6.558853 5.725724 17 C 11.087887 9.719732 8.807203 7.453410 6.477925 18 C 10.794395 9.479881 8.446957 7.168558 6.043879 19 C 9.555483 8.282057 7.183927 5.964175 4.764341 20 H 9.527182 8.333207 7.154287 6.059632 4.778586 21 H 11.656457 10.369181 9.299988 8.063449 6.895993 22 C 12.535787 11.153410 10.282971 8.914385 7.977147 23 H 13.073758 11.699468 10.808924 9.453171 8.488086 24 H 12.696418 11.291365 10.529976 9.132938 8.329368 25 H 13.117132 11.753980 10.835935 9.494488 8.496422 26 H 10.558994 9.163657 8.460105 7.076739 6.393180 27 H 8.167240 6.794296 6.043537 4.688987 4.042604 28 H 6.224785 4.833066 4.064219 2.655971 2.182266 29 O 4.038444 2.620429 2.392819 1.362405 2.400323 30 H 3.393971 2.040047 2.350773 1.888854 3.181967 31 H 1.091323 2.016627 3.277435 4.342413 5.641855 32 H 1.097442 2.084830 2.721022 4.020464 5.075545 33 H 1.097462 2.084656 2.717856 4.016068 5.069954 6 7 8 9 10 6 C 0.000000 7 C 1.384228 0.000000 8 C 2.421817 1.405569 0.000000 9 H 3.401286 2.162581 1.084546 0.000000 10 H 2.147349 1.085926 2.155537 2.478590 0.000000 11 H 1.084428 2.158398 3.414062 4.309352 2.497658 12 C 2.510396 3.779111 4.287316 5.371853 4.655754 13 N 2.881200 4.264273 5.088226 6.151242 4.929285 14 C 4.285908 5.668932 6.457762 7.529622 6.316346 15 C 5.190311 6.534101 7.140046 8.218588 7.281609 16 C 6.540796 7.898931 8.527753 9.607710 8.613985 17 C 7.119621 8.503431 9.273733 10.351108 9.116350 18 C 6.473376 7.843562 8.745947 9.800542 8.351288 19 C 5.105545 6.467846 7.403596 8.447226 6.966924 20 H 4.857573 6.150357 7.198884 8.194581 6.521217 21 H 7.201887 8.542260 9.515895 10.548142 8.963937 22 C 8.628742 10.012665 10.779233 11.857847 10.612926 23 H 9.088784 10.468001 11.269670 12.342522 11.033709 24 H 9.121817 10.496080 11.149004 12.232920 11.174470 25 H 9.050269 10.425810 11.259006 12.326629 10.964307 26 H 7.310040 8.633049 9.155697 10.226689 9.397441 27 H 5.038841 6.297623 6.737138 7.797590 7.126441 28 H 3.463189 4.612651 4.863065 5.929893 5.571589 29 O 3.672052 4.154736 3.663821 4.544142 5.240613 30 H 4.306723 4.521315 3.734434 4.439399 5.586265 31 H 6.034222 5.330915 3.936349 3.676964 6.025421 32 H 5.130456 4.208466 2.859373 2.385879 4.741995 33 H 5.124668 4.204460 2.856854 2.386379 4.738640 11 12 13 14 15 11 H 0.000000 12 C 2.696120 0.000000 13 N 2.546476 1.283692 0.000000 14 C 3.882202 2.329461 1.405628 0.000000 15 C 4.958605 2.920275 2.482002 1.405893 0.000000 16 C 6.229756 4.281181 3.740892 2.429373 1.393167 17 C 6.642075 5.040775 4.240818 2.836755 2.437459 18 C 5.864291 4.703375 3.690260 2.429534 2.782142 19 C 4.486799 3.516938 2.404885 1.404571 2.412855 20 H 4.112018 3.761915 2.589446 2.144819 3.391532 21 H 6.506562 5.621064 4.549257 3.409464 3.870200 22 C 8.130452 6.531287 5.751109 4.347408 3.823869 23 H 8.549935 7.059247 6.234283 4.862788 4.567160 24 H 8.730256 6.865804 6.255681 4.862418 4.071947 25 H 8.480226 7.084411 6.218871 4.845936 4.332866 26 H 7.087253 4.982715 4.622835 3.409463 2.145805 27 H 5.001337 2.742316 2.738696 2.161267 1.086488 28 H 3.776093 1.095962 2.085042 2.586652 2.692642 29 O 4.536276 2.825392 4.109076 4.964427 5.039077 30 H 5.263153 3.783810 5.066058 5.937550 5.971144 31 H 7.115250 6.817150 7.995439 9.136468 9.377290 32 H 6.161108 6.411165 7.452248 8.717042 9.220217 33 H 6.154920 6.405477 7.447484 8.700105 9.057364 16 17 18 19 20 16 C 0.000000 17 C 1.400902 0.000000 18 C 2.400121 1.402617 0.000000 19 C 2.777974 2.434761 1.390892 0.000000 20 H 3.863917 3.421622 2.160476 1.086022 0.000000 21 H 3.389627 2.156143 1.088091 2.145022 2.482418 22 C 2.536629 1.510865 2.537117 3.820756 4.696102 23 H 3.392649 2.166634 2.717984 4.087278 4.798983 24 H 2.695121 2.166616 3.411053 4.578586 5.530521 25 H 3.086114 2.169100 3.044772 4.295775 5.118830 26 H 1.088205 2.154066 3.389577 3.866026 4.951895 27 H 2.151094 3.416031 3.868205 3.400583 4.291072 28 H 3.973315 4.906496 4.830814 3.858412 4.319448 29 O 6.287650 7.307762 7.243053 6.202692 6.490807 30 H 7.192030 8.241356 8.204877 7.171825 7.441515 31 H 10.676097 11.680570 11.477798 10.291616 10.331254 32 H 10.566077 11.410424 10.997811 9.720804 9.579939 33 H 10.419553 11.387067 11.092887 9.832000 9.796234 21 22 23 24 25 21 H 0.000000 22 C 2.738233 0.000000 23 H 2.525867 1.095619 0.000000 24 H 3.738974 1.095363 1.771853 0.000000 25 H 3.133873 1.098698 1.764926 1.765752 0.000000 26 H 4.293689 2.737056 3.710184 2.483463 3.201311 27 H 4.956240 4.686678 5.504907 4.761701 5.153077 28 H 5.814009 6.322774 6.888740 6.488757 6.964935 29 O 8.197575 8.684212 9.253036 8.743044 9.338951 30 H 9.156955 9.593712 10.164930 9.604852 10.259619 31 H 12.367711 13.091146 13.642728 13.171566 13.706637 32 H 11.792962 12.875920 13.338700 13.094986 13.484223 33 H 11.965360 12.846903 13.436454 13.039257 13.349905 26 27 28 29 30 26 H 0.000000 27 H 2.464656 0.000000 28 H 4.508662 2.301307 0.000000 29 O 6.642640 4.385115 2.428170 0.000000 30 H 7.484133 5.266125 3.389954 0.973817 0.000000 31 H 11.011611 8.680291 6.776426 4.431248 3.613848 32 H 11.067187 8.689298 6.615776 4.569788 4.016671 33 H 10.829917 8.392605 6.612832 4.565641 4.014408 31 32 33 31 H 0.000000 32 H 1.786945 0.000000 33 H 1.787072 1.790494 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974198 -0.937460 -0.131984 2 8 0 4.582292 -1.209164 -0.193295 3 6 0 3.708246 -0.158329 -0.032235 4 6 0 2.353092 -0.545168 -0.106547 5 6 0 1.336972 0.409791 0.038736 6 6 0 1.701445 1.754511 0.258946 7 6 0 3.032446 2.128218 0.328712 8 6 0 4.050454 1.169988 0.183524 9 1 0 5.090843 1.470981 0.240397 10 1 0 3.301446 3.166672 0.497496 11 1 0 0.903356 2.480375 0.369210 12 6 0 -0.067699 -0.001188 -0.040619 13 7 0 -1.026281 0.843874 0.081274 14 6 0 -2.360109 0.401066 0.056535 15 6 0 -2.794947 -0.813522 0.615310 16 6 0 -4.140922 -1.170013 0.568657 17 6 0 -5.097091 -0.339596 -0.030239 18 6 0 -4.657571 0.875872 -0.575025 19 6 0 -3.319329 1.250719 -0.518623 20 1 0 -2.986606 2.197635 -0.933460 21 1 0 -5.378777 1.543352 -1.042224 22 6 0 -6.559414 -0.719014 -0.049391 23 1 0 -7.060424 -0.338912 -0.946549 24 1 0 -6.692015 -1.806022 -0.023875 25 1 0 -7.093282 -0.306524 0.817774 26 1 0 -4.456572 -2.111424 1.013965 27 1 0 -2.080516 -1.463953 1.112285 28 1 0 -0.248584 -1.066672 -0.222708 29 8 0 2.045906 -1.855372 -0.319032 30 1 0 2.891360 -2.333392 -0.389912 31 1 0 6.476790 -1.895028 -0.278444 32 1 0 6.277892 -0.240438 -0.923380 33 1 0 6.254845 -0.522729 0.844571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4442233 0.1472060 0.1356712 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8813920849 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000003 -0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810282062 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0095 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 -0.000004996 0.000008952 -0.000009213 2 8 -0.000005906 -0.000016057 -0.000009606 3 6 0.000005135 -0.000011106 0.000035949 4 6 -0.000047227 0.000028618 -0.000026304 5 6 0.000028630 -0.000039631 0.000083098 6 6 0.000029630 -0.000011783 -0.000026926 7 6 -0.000010697 0.000014936 -0.000003152 8 6 0.000016997 0.000023465 0.000001049 9 1 0.000001298 -0.000005418 -0.000001088 10 1 0.000005087 -0.000002387 0.000003043 11 1 -0.000002611 0.000002528 0.000005490 12 6 0.000021560 0.000046799 -0.000018990 13 7 -0.000060604 0.000005993 -0.000003819 14 6 0.000006459 -0.000004880 -0.000004005 15 6 -0.000005820 -0.000000982 -0.000028801 16 6 -0.000007214 -0.000017429 0.000022314 17 6 -0.000006504 -0.000035302 -0.000010409 18 6 0.000007243 0.000039249 -0.000009858 19 6 0.000006339 0.000007974 0.000043807 20 1 -0.000001038 -0.000002120 -0.000004663 21 1 -0.000002737 -0.000003988 -0.000000182 22 6 0.000002329 -0.000003591 -0.000002723 23 1 -0.000008080 -0.000005048 0.000001558 24 1 0.000001033 -0.000003615 -0.000005920 25 1 -0.000001270 0.000005157 0.000003652 26 1 0.000004702 -0.000001291 -0.000003209 27 1 0.000001912 0.000003820 -0.000000143 28 1 0.000018501 -0.000026231 -0.000022510 29 8 0.000014715 -0.000005856 -0.000007890 30 1 -0.000009159 0.000001037 -0.000000345 31 1 -0.000000024 0.000003537 -0.000001256 32 1 0.000002974 0.000002830 0.000001496 33 1 -0.000000656 0.000001821 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083098 RMS 0.000018541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045868 RMS 0.000010895 Search for a local minimum. Step number 29 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 27 28 29 DE= -6.04D-07 DEPred=-1.79D-07 R= 3.38D+00 Trust test= 3.38D+00 RLast= 4.86D-02 DXMaxT set to 8.01D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 0 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00266 0.00856 0.00980 0.01581 Eigenvalues --- 0.01918 0.02401 0.02516 0.02629 0.02653 Eigenvalues --- 0.02769 0.02808 0.02823 0.02833 0.02835 Eigenvalues --- 0.02841 0.02851 0.02855 0.02861 0.02874 Eigenvalues --- 0.02888 0.02906 0.02981 0.03831 0.04116 Eigenvalues --- 0.05055 0.07045 0.07083 0.10241 0.10672 Eigenvalues --- 0.15731 0.15803 0.15937 0.15978 0.15996 Eigenvalues --- 0.15999 0.16002 0.16006 0.16023 0.16039 Eigenvalues --- 0.16091 0.16105 0.16300 0.16387 0.17517 Eigenvalues --- 0.21084 0.22015 0.22176 0.22708 0.23039 Eigenvalues --- 0.23584 0.24613 0.24883 0.25024 0.25061 Eigenvalues --- 0.25180 0.25666 0.27061 0.31306 0.31361 Eigenvalues --- 0.32030 0.32137 0.32169 0.32194 0.32295 Eigenvalues --- 0.32362 0.33192 0.33206 0.33239 0.33307 Eigenvalues --- 0.33313 0.33352 0.33482 0.34006 0.42749 Eigenvalues --- 0.44498 0.49816 0.49927 0.50307 0.50818 Eigenvalues --- 0.51613 0.52623 0.53767 0.54070 0.55307 Eigenvalues --- 0.55975 0.56332 0.56610 0.56966 0.57973 Eigenvalues --- 0.59616 0.62450 0.82598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.75194083D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.68597 -8.09173 1.50220 4.19406 -2.29049 Iteration 1 RMS(Cart)= 0.01206033 RMS(Int)= 0.00024519 Iteration 2 RMS(Cart)= 0.00025397 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68247 0.00001 0.00006 -0.00001 0.00005 2.68252 R2 2.06230 0.00000 0.00002 -0.00002 0.00001 2.06231 R3 2.07386 0.00000 0.00000 -0.00001 -0.00001 2.07385 R4 2.07390 0.00000 0.00002 -0.00002 0.00000 2.07391 R5 2.60079 0.00003 0.00001 0.00000 0.00001 2.60081 R6 2.66686 -0.00002 0.00005 0.00005 0.00010 2.66696 R7 2.62399 0.00002 -0.00008 0.00002 -0.00006 2.62392 R8 2.64936 0.00004 -0.00001 -0.00003 -0.00004 2.64932 R9 2.57457 0.00000 -0.00001 -0.00001 -0.00001 2.57456 R10 2.66552 0.00002 0.00018 -0.00006 0.00013 2.66565 R11 2.76979 -0.00005 -0.00012 0.00008 -0.00004 2.76975 R12 2.61581 0.00001 -0.00012 0.00003 -0.00009 2.61572 R13 2.04927 0.00000 0.00001 0.00000 0.00001 2.04928 R14 2.65614 0.00000 0.00010 0.00000 0.00010 2.65624 R15 2.05210 0.00000 0.00003 -0.00003 0.00000 2.05210 R16 2.04950 0.00000 0.00001 -0.00002 0.00000 2.04949 R17 2.42583 -0.00003 -0.00010 0.00003 -0.00007 2.42575 R18 2.07107 0.00001 0.00007 -0.00003 0.00004 2.07111 R19 2.65625 0.00001 -0.00002 0.00003 0.00001 2.65626 R20 2.65675 0.00001 -0.00022 -0.00009 -0.00031 2.65645 R21 2.65425 0.00003 0.00027 0.00005 0.00032 2.65457 R22 2.63270 0.00002 0.00034 0.00005 0.00038 2.63309 R23 2.05316 0.00000 -0.00004 0.00003 -0.00001 2.05316 R24 2.64732 0.00000 -0.00036 -0.00003 -0.00038 2.64694 R25 2.05641 0.00000 -0.00003 -0.00002 -0.00005 2.05636 R26 2.65056 0.00004 0.00041 0.00001 0.00042 2.65098 R27 2.85512 0.00000 -0.00001 0.00000 -0.00001 2.85511 R28 2.62841 -0.00002 -0.00035 -0.00002 -0.00037 2.62803 R29 2.05619 0.00000 0.00003 0.00001 0.00004 2.05623 R30 2.05228 0.00000 0.00002 -0.00001 0.00000 2.05229 R31 2.07042 0.00000 0.00025 0.00003 0.00028 2.07070 R32 2.06994 0.00000 -0.00018 -0.00002 -0.00021 2.06973 R33 2.07624 0.00000 -0.00002 -0.00002 -0.00004 2.07620 R34 1.84025 0.00001 0.00002 -0.00002 0.00001 1.84026 A1 1.85234 0.00000 -0.00005 0.00010 0.00005 1.85238 A2 1.94096 0.00000 0.00004 -0.00009 -0.00005 1.94092 A3 1.94069 0.00000 -0.00005 0.00007 0.00001 1.94071 A4 1.91035 0.00000 -0.00003 -0.00001 -0.00003 1.91032 A5 1.91053 0.00000 0.00006 -0.00004 0.00002 1.91054 A6 1.90805 0.00000 0.00003 -0.00003 0.00000 1.90806 A7 2.06182 0.00001 -0.00012 0.00016 0.00004 2.06186 A8 1.97619 -0.00001 -0.00002 0.00001 -0.00001 1.97618 A9 2.20443 0.00000 -0.00001 0.00003 0.00002 2.20445 A10 2.10256 0.00000 0.00003 -0.00004 -0.00001 2.10256 A11 2.09879 0.00000 0.00002 0.00000 0.00002 2.09881 A12 2.08098 0.00000 -0.00009 0.00005 -0.00004 2.08093 A13 2.10342 0.00000 0.00007 -0.00004 0.00002 2.10344 A14 2.06948 -0.00001 -0.00008 0.00005 -0.00003 2.06945 A15 2.09208 0.00000 0.00006 0.00000 0.00006 2.09214 A16 2.12163 0.00001 0.00002 -0.00005 -0.00003 2.12160 A17 2.11029 0.00000 0.00005 -0.00004 0.00001 2.11031 A18 2.05311 0.00000 -0.00009 0.00003 -0.00005 2.05305 A19 2.11978 0.00000 0.00004 0.00001 0.00004 2.11982 A20 2.10268 0.00000 -0.00001 0.00002 0.00001 2.10269 A21 2.09925 0.00000 0.00005 0.00000 0.00004 2.09929 A22 2.08126 0.00000 -0.00004 -0.00001 -0.00005 2.08121 A23 2.08256 0.00000 -0.00001 0.00001 0.00000 2.08256 A24 2.10604 -0.00001 0.00001 0.00003 0.00005 2.10609 A25 2.09458 0.00000 0.00000 -0.00004 -0.00005 2.09453 A26 2.12459 0.00000 0.00007 -0.00006 0.00001 2.12460 A27 2.02614 0.00000 -0.00008 0.00007 0.00000 2.02613 A28 2.13238 0.00000 0.00000 -0.00001 -0.00001 2.13237 A29 2.09386 0.00003 0.00020 -0.00017 0.00003 2.09389 A30 2.16357 0.00000 0.00010 -0.00004 0.00005 2.16362 A31 2.05408 0.00000 -0.00017 0.00005 -0.00012 2.05395 A32 2.06477 0.00001 0.00007 0.00000 0.00006 2.06484 A33 2.10201 -0.00001 -0.00008 -0.00001 -0.00009 2.10191 A34 2.08934 0.00000 0.00002 0.00005 0.00007 2.08941 A35 2.09141 0.00001 0.00006 -0.00004 0.00002 2.09143 A36 2.12005 0.00000 0.00003 0.00002 0.00005 2.12010 A37 2.08048 0.00000 0.00003 -0.00002 0.00001 2.08049 A38 2.08262 0.00000 -0.00006 0.00000 -0.00006 2.08257 A39 2.05539 0.00001 0.00003 0.00000 0.00002 2.05541 A40 2.11433 0.00000 0.00063 0.00011 0.00073 2.11507 A41 2.11295 -0.00001 -0.00065 -0.00010 -0.00075 2.11221 A42 2.11681 0.00000 -0.00003 -0.00002 -0.00006 2.11676 A43 2.08365 0.00000 0.00001 0.00003 0.00003 2.08368 A44 2.08268 0.00000 0.00003 -0.00001 0.00002 2.08270 A45 2.10674 -0.00001 0.00000 0.00002 0.00002 2.10676 A46 2.06534 0.00000 -0.00013 0.00003 -0.00010 2.06523 A47 2.11094 0.00001 0.00014 -0.00005 0.00009 2.11103 A48 1.94534 0.00000 0.00013 -0.00003 0.00010 1.94544 A49 1.94559 0.00000 -0.00014 -0.00002 -0.00016 1.94543 A50 1.94552 0.00000 -0.00003 0.00003 0.00000 1.94551 A51 1.88389 0.00000 -0.00005 -0.00001 -0.00006 1.88383 A52 1.86905 0.00000 -0.00047 -0.00004 -0.00051 1.86854 A53 1.87063 0.00000 0.00056 0.00008 0.00064 1.87127 A54 1.86258 0.00001 0.00002 -0.00002 0.00001 1.86259 D1 3.13794 0.00001 0.00146 -0.00057 0.00089 3.13883 D2 -1.06906 0.00000 0.00142 -0.00057 0.00085 -1.06821 D3 1.06170 0.00000 0.00145 -0.00062 0.00083 1.06253 D4 -3.13751 -0.00001 -0.00088 0.00032 -0.00056 -3.13807 D5 0.00478 -0.00001 -0.00110 0.00032 -0.00078 0.00400 D6 3.14085 0.00000 -0.00008 -0.00015 -0.00023 3.14063 D7 0.00070 0.00000 -0.00036 -0.00007 -0.00043 0.00027 D8 -0.00139 0.00001 0.00013 -0.00015 -0.00002 -0.00141 D9 -3.14155 0.00000 -0.00015 -0.00007 -0.00022 3.14142 D10 -3.14145 0.00000 0.00003 0.00012 0.00015 -3.14130 D11 0.00012 0.00000 0.00004 0.00014 0.00018 0.00030 D12 0.00089 0.00000 -0.00021 0.00012 -0.00009 0.00080 D13 -3.14073 -0.00001 -0.00020 0.00013 -0.00006 -3.14079 D14 0.00006 0.00000 0.00001 0.00010 0.00011 0.00017 D15 3.14104 -0.00001 -0.00031 0.00031 0.00000 3.14104 D16 3.14020 0.00000 0.00030 0.00002 0.00031 3.14051 D17 -0.00201 0.00000 -0.00002 0.00023 0.00021 -0.00180 D18 -0.00225 -0.00001 0.00164 -0.00022 0.00142 -0.00082 D19 3.14079 -0.00001 0.00136 -0.00014 0.00122 -3.14118 D20 0.00178 0.00000 -0.00007 -0.00002 -0.00010 0.00168 D21 -3.14153 0.00000 -0.00011 0.00005 -0.00006 -3.14159 D22 -3.13919 0.00000 0.00025 -0.00024 0.00001 -3.13918 D23 0.00069 0.00000 0.00021 -0.00016 0.00005 0.00074 D24 -3.13605 0.00004 0.00165 0.00060 0.00225 -3.13380 D25 -0.00800 0.00004 0.00156 0.00072 0.00228 -0.00572 D26 0.00490 0.00004 0.00133 0.00082 0.00214 0.00705 D27 3.13295 0.00004 0.00124 0.00093 0.00217 3.13513 D28 -0.00230 0.00000 0.00000 -0.00001 -0.00001 -0.00231 D29 3.14034 0.00000 0.00006 -0.00001 0.00006 3.14040 D30 3.14107 0.00000 0.00004 -0.00008 -0.00005 3.14102 D31 0.00054 0.00000 0.00010 -0.00008 0.00002 0.00055 D32 0.00095 0.00000 0.00014 -0.00004 0.00010 0.00105 D33 -3.14062 0.00000 0.00013 -0.00006 0.00007 -3.14055 D34 3.14149 0.00000 0.00008 -0.00004 0.00004 3.14153 D35 -0.00007 0.00000 0.00007 -0.00006 0.00001 -0.00007 D36 -3.09384 0.00000 -0.00007 0.00019 0.00012 -3.09372 D37 0.06212 0.00000 0.00002 0.00006 0.00008 0.06221 D38 0.63346 0.00001 0.00120 -0.00014 0.00106 0.63452 D39 -2.55108 0.00001 0.00112 -0.00017 0.00095 -2.55013 D40 3.12262 0.00000 -0.00015 -0.00002 -0.00017 3.12245 D41 0.01256 0.00000 -0.00018 0.00007 -0.00011 0.01245 D42 0.02422 0.00000 -0.00007 0.00001 -0.00006 0.02416 D43 -3.08584 0.00000 -0.00009 0.00010 0.00001 -3.08583 D44 -3.14044 0.00000 0.00014 0.00002 0.00016 -3.14028 D45 0.02041 0.00000 -0.00007 0.00002 -0.00004 0.02037 D46 -0.03930 0.00000 0.00007 -0.00001 0.00006 -0.03925 D47 3.12154 0.00000 -0.00014 -0.00001 -0.00015 3.12140 D48 0.00009 0.00000 0.00003 0.00003 0.00005 0.00015 D49 -3.13374 0.00000 0.00014 -0.00001 0.00013 -3.13361 D50 3.11012 0.00000 0.00005 -0.00007 -0.00001 3.11011 D51 -0.02372 0.00000 0.00016 -0.00010 0.00006 -0.02365 D52 -0.00972 0.00000 0.00001 -0.00007 -0.00006 -0.00978 D53 -3.11743 0.00000 -0.00013 -0.00033 -0.00046 -3.11789 D54 3.12410 0.00000 -0.00010 -0.00003 -0.00013 3.12397 D55 0.01639 0.00000 -0.00024 -0.00030 -0.00053 0.01586 D56 -0.00548 0.00000 -0.00001 0.00007 0.00006 -0.00542 D57 -3.13637 0.00000 -0.00009 0.00013 0.00004 -3.13633 D58 3.10226 0.00000 0.00015 0.00034 0.00049 3.10275 D59 -0.02863 0.00000 0.00007 0.00040 0.00047 -0.02816 D60 -2.59051 0.00001 0.03901 0.00420 0.04321 -2.54730 D61 -0.48421 0.00000 0.03895 0.00414 0.04309 -0.44112 D62 1.60532 0.00001 0.03954 0.00425 0.04379 1.64911 D63 0.58608 0.00001 0.03886 0.00392 0.04278 0.62886 D64 2.69238 0.00000 0.03879 0.00387 0.04266 2.73504 D65 -1.50127 0.00001 0.03939 0.00397 0.04336 -1.45791 D66 0.03048 0.00000 -0.00003 -0.00003 -0.00006 0.03042 D67 -3.13087 0.00000 0.00017 -0.00003 0.00014 -3.13073 D68 -3.12181 0.00000 0.00005 -0.00009 -0.00004 -3.12185 D69 0.00002 0.00000 0.00026 -0.00009 0.00016 0.00018 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.080045 0.001800 NO RMS Displacement 0.012062 0.001200 NO Predicted change in Energy=-1.580045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227728 0.605533 -0.239173 2 8 0 0.065895 -0.214485 0.881725 3 6 0 1.149241 0.117694 1.662870 4 6 0 1.348329 -0.767551 2.743822 5 6 0 2.412676 -0.567202 3.634056 6 6 0 3.270938 0.532161 3.422907 7 6 0 3.069284 1.398242 2.362154 8 6 0 2.002293 1.196111 1.469715 9 1 0 1.851905 1.878861 0.640576 10 1 0 3.735695 2.242009 2.209870 11 1 0 4.089146 0.672720 4.120596 12 6 0 2.611232 -1.491343 4.754226 13 7 0 3.568566 -1.336879 5.595308 14 6 0 3.759692 -2.277495 6.622203 15 6 0 3.551704 -3.659415 6.470158 16 6 0 3.785864 -4.529494 7.532988 17 6 0 4.231521 -4.062291 8.775997 18 6 0 4.448135 -2.683418 8.916514 19 6 0 4.235016 -1.807379 7.857660 20 1 0 4.413998 -0.742049 7.969392 21 1 0 4.799141 -2.292454 9.869367 22 6 0 4.512412 -5.014618 9.914798 23 1 0 4.264988 -4.565661 10.883263 24 1 0 3.935416 -5.940180 9.814846 25 1 0 5.573929 -5.295542 9.951550 26 1 0 3.625524 -5.596386 7.390968 27 1 0 3.234488 -4.053715 5.508728 28 1 0 1.888051 -2.310688 4.837093 29 8 0 0.495932 -1.817336 2.909654 30 1 0 -0.157059 -1.764502 2.189141 31 1 0 -1.108578 0.168282 -0.712364 32 1 0 -0.451575 1.634583 0.069553 33 1 0 0.605164 0.613810 -0.953771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419527 0.000000 3 C 2.398291 1.376288 0.000000 4 C 3.642468 2.327644 1.411295 0.000000 5 C 4.832074 3.634160 2.439452 1.401960 0.000000 6 C 5.065261 4.157810 2.787671 2.418022 1.410601 7 C 4.273825 3.716572 2.411507 2.792494 2.431428 8 C 2.870901 2.466810 1.388521 2.430430 2.821712 9 H 2.592334 2.762261 2.154189 3.417709 3.906227 10 H 4.938076 4.611482 3.391411 3.878411 3.416189 11 H 6.135755 5.240607 3.871887 3.388504 2.141186 12 C 6.114786 4.806805 3.779272 2.482040 1.465688 13 N 7.226755 5.978824 4.840763 3.658491 2.403122 14 C 8.443332 7.131146 6.094783 4.810036 3.697104 15 C 8.802784 7.432967 6.568744 5.206084 4.347717 16 C 10.143171 8.757670 7.937659 6.559718 5.726000 17 C 11.088136 9.719958 8.807343 7.453539 6.477916 18 C 10.793864 9.479319 8.446554 7.168087 6.043660 19 C 9.554943 8.281458 7.183546 5.963685 4.764220 20 H 9.525867 8.331828 7.153322 6.058511 4.778180 21 H 11.655484 10.368186 9.299310 8.062681 6.895710 22 C 12.536273 11.153887 10.283280 8.914701 7.977225 23 H 13.062708 11.687424 10.800803 9.443677 8.483499 24 H 12.698875 11.294133 10.531634 9.135014 8.330054 25 H 13.127556 11.765088 10.843579 9.503143 8.500674 26 H 10.560795 9.165482 8.461312 7.078081 6.393597 27 H 8.169082 6.796237 6.044794 4.690541 4.042962 28 H 6.224896 4.833141 4.064304 2.656003 2.182263 29 O 4.038451 2.620412 2.392827 1.362398 2.400312 30 H 3.393931 2.039999 2.350754 1.888855 3.181956 31 H 1.091327 2.016685 3.277506 4.342511 5.641944 32 H 1.097435 2.084814 2.720702 4.020151 5.075182 33 H 1.097464 2.084689 2.718264 4.016546 5.070507 6 7 8 9 10 6 C 0.000000 7 C 1.384181 0.000000 8 C 2.421827 1.405622 0.000000 9 H 3.401268 2.162600 1.084544 0.000000 10 H 2.147333 1.085926 2.155554 2.478553 0.000000 11 H 1.084431 2.158383 3.414097 4.309357 2.497692 12 C 2.510416 3.779090 4.287333 5.371868 4.655758 13 N 2.881184 4.264207 5.088199 6.151202 4.929256 14 C 4.285854 5.668839 6.457750 7.529596 6.316263 15 C 5.189786 6.533630 7.140115 8.218628 7.280845 16 C 6.540510 7.898675 8.528010 9.607943 8.613440 17 C 7.119500 8.503270 9.273726 10.351084 9.116142 18 C 6.473443 7.843521 8.745725 9.800304 8.351435 19 C 5.105872 6.468039 7.403502 8.447123 6.967380 20 H 4.858058 6.150628 7.198513 8.194208 6.522023 21 H 7.202132 8.542358 9.515597 10.547827 8.964382 22 C 8.628595 10.012483 10.779298 11.857889 10.612626 23 H 9.090261 10.469344 11.266441 12.339671 11.038671 24 H 9.120834 10.495011 11.149207 12.232974 11.172455 25 H 9.049258 10.424918 11.262312 12.329629 10.960264 26 H 7.309605 8.632682 9.156098 10.227064 9.396613 27 H 5.038079 6.296988 6.737403 7.797814 7.125294 28 H 3.463248 4.612678 4.863119 5.929956 5.571637 29 O 3.672086 4.154737 3.663797 4.544145 5.240614 30 H 4.306739 4.521302 3.734381 4.439379 5.586241 31 H 6.034321 5.331041 3.936422 3.677089 6.025511 32 H 5.130050 4.208126 2.859052 2.385740 4.741640 33 H 5.125263 4.205066 2.857329 2.386767 4.739186 11 12 13 14 15 11 H 0.000000 12 C 2.696087 0.000000 13 N 2.546423 1.283654 0.000000 14 C 3.882055 2.329450 1.405632 0.000000 15 C 4.957487 2.920522 2.481898 1.405731 0.000000 16 C 6.228919 4.281547 3.740937 2.429344 1.393369 17 C 6.641788 5.040809 4.240773 2.836714 2.437489 18 C 5.864586 4.703180 3.690151 2.429524 2.782232 19 C 4.487518 3.516797 2.404945 1.404740 2.412906 20 H 4.113433 3.761476 2.589373 2.144908 3.391501 21 H 6.507282 5.620800 4.549177 3.409508 3.870310 22 C 8.130051 6.531420 5.751052 4.347367 3.824275 23 H 8.556005 7.053470 6.234782 4.862886 4.561311 24 H 8.728033 6.866986 6.255354 4.862006 4.066456 25 H 8.474949 7.089547 6.218467 4.846092 4.345848 26 H 7.086040 4.983229 4.622881 3.409404 2.145972 27 H 4.999654 2.742895 2.738667 2.161162 1.086483 28 H 3.776097 1.095985 2.085024 2.586651 2.693271 29 O 4.536291 2.825457 4.109094 4.964564 5.040653 30 H 5.263157 3.783875 5.066075 5.937688 5.972665 31 H 7.115356 6.817254 7.995494 9.136616 9.378599 32 H 6.160703 6.410800 7.451516 8.716441 9.220650 33 H 6.155550 6.406028 7.448313 8.700924 9.058547 16 17 18 19 20 16 C 0.000000 17 C 1.400699 0.000000 18 C 2.400154 1.402839 0.000000 19 C 2.777959 2.434745 1.390696 0.000000 20 H 3.863902 3.421683 2.160352 1.086023 0.000000 21 H 3.389652 2.156380 1.088112 2.144877 2.482336 22 C 2.536973 1.510859 2.536768 3.820359 4.695650 23 H 3.384555 2.166812 2.728459 4.094300 4.809663 24 H 2.686871 2.166415 3.417072 4.582618 5.536723 25 H 3.103779 2.169076 3.026863 4.283030 5.099871 26 H 1.088181 2.153830 3.389595 3.865987 4.951853 27 H 2.151281 3.416020 3.868288 3.400671 4.291065 28 H 3.973997 4.906621 4.830594 3.858159 4.318835 29 O 6.289251 7.308107 7.242401 6.201904 6.489101 30 H 7.193645 8.241732 8.204253 7.171072 7.439843 31 H 10.677570 11.680899 11.477132 10.290896 10.329590 32 H 10.566674 11.409992 10.996409 9.719354 9.577559 33 H 10.420917 11.387922 11.093361 9.832563 9.796346 21 22 23 24 25 21 H 0.000000 22 C 2.737600 0.000000 23 H 2.545737 1.095767 0.000000 24 H 3.748987 1.095254 1.771845 0.000000 25 H 3.102513 1.098675 1.764693 1.766061 0.000000 26 H 4.293693 2.737652 3.696949 2.467673 3.231620 27 H 4.956344 4.687203 5.496330 4.753178 5.172406 28 H 5.813653 6.323100 6.876839 6.491760 6.975150 29 O 8.196399 8.684858 9.237831 8.746975 9.352661 30 H 9.155792 9.594425 10.148337 9.609163 10.274603 31 H 12.366463 13.091774 13.628793 13.174875 13.719633 32 H 11.791013 12.875631 13.327615 13.099368 13.490263 33 H 11.965622 12.848018 13.428947 13.038730 13.361702 26 27 28 29 30 26 H 0.000000 27 H 2.464867 0.000000 28 H 4.509646 2.302636 0.000000 29 O 6.645129 4.388197 2.428253 0.000000 30 H 7.486673 5.269037 3.390050 0.973821 0.000000 31 H 11.013951 8.682711 6.776544 4.431269 3.613831 32 H 11.068548 8.690709 6.615772 4.569429 4.016612 33 H 10.831610 8.394226 6.613062 4.566010 4.014380 31 32 33 31 H 0.000000 32 H 1.786921 0.000000 33 H 1.787088 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974421 -0.936974 -0.133535 2 8 0 4.582493 -1.208901 -0.193951 3 6 0 3.708341 -0.158234 -0.032312 4 6 0 2.353178 -0.545254 -0.106479 5 6 0 1.336948 0.409427 0.039640 6 6 0 1.701308 1.754156 0.260414 7 6 0 3.032225 2.128019 0.330014 8 6 0 4.050385 1.169983 0.184105 9 1 0 5.090725 1.471148 0.240931 10 1 0 3.301155 3.166413 0.499280 11 1 0 0.903103 2.479809 0.371265 12 6 0 -0.067679 -0.001662 -0.039554 13 7 0 -1.026279 0.843560 0.080672 14 6 0 -2.360109 0.400721 0.056311 15 6 0 -2.795338 -0.812204 0.617974 16 6 0 -4.141564 -1.168568 0.571536 17 6 0 -5.097133 -0.339686 -0.029963 18 6 0 -4.657078 0.874484 -0.577779 19 6 0 -3.318975 1.249139 -0.521669 20 1 0 -2.985770 2.194947 -0.938643 21 1 0 -5.377932 1.540890 -1.047097 22 6 0 -6.559665 -0.718227 -0.049927 23 1 0 -7.049534 -0.377553 -0.968988 24 1 0 -6.693948 -1.802854 0.021723 25 1 0 -7.103359 -0.266973 0.791414 26 1 0 -4.457679 -2.108671 1.019213 27 1 0 -2.081313 -1.461460 1.117053 28 1 0 -0.248508 -1.067458 -0.220003 29 8 0 2.046196 -1.855349 -0.319885 30 1 0 2.891717 -2.333356 -0.390103 31 1 0 6.477125 -1.894294 -0.281253 32 1 0 6.277289 -0.239223 -0.924596 33 1 0 6.255790 -0.523001 0.843135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443407 0.1471899 0.1356760 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8720547353 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000471 0.000016 0.000003 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810283714 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0095 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 0.000001468 0.000009427 0.000003599 2 8 -0.000015363 -0.000009032 -0.000008891 3 6 0.000010580 -0.000043787 0.000036679 4 6 -0.000061695 0.000036661 -0.000050152 5 6 0.000048011 0.000014478 0.000071591 6 6 0.000009856 -0.000058057 0.000004728 7 6 -0.000036061 0.000027448 -0.000041956 8 6 0.000045977 0.000040122 0.000020148 9 1 -0.000001405 -0.000007212 -0.000004089 10 1 0.000006950 -0.000003760 0.000005041 11 1 -0.000003603 0.000005811 0.000003300 12 6 -0.000017766 0.000020684 -0.000037997 13 7 -0.000021420 0.000004927 0.000021745 14 6 -0.000007570 -0.000015638 -0.000022272 15 6 -0.000006117 0.000018005 -0.000010603 16 6 -0.000002854 -0.000015810 0.000015395 17 6 0.000006571 -0.000020807 -0.000008519 18 6 -0.000006226 0.000020459 -0.000008825 19 6 0.000010054 0.000009808 0.000040292 20 1 -0.000001463 -0.000001267 -0.000001827 21 1 0.000003591 -0.000003503 -0.000002215 22 6 0.000000926 -0.000005253 -0.000003441 23 1 -0.000006839 -0.000001947 0.000000380 24 1 -0.000002982 -0.000003175 -0.000001518 25 1 -0.000005482 0.000001533 0.000003585 26 1 0.000006321 -0.000001084 -0.000003104 27 1 0.000005288 0.000003906 -0.000001549 28 1 0.000021002 -0.000016012 -0.000013138 29 8 0.000027070 -0.000020732 -0.000020842 30 1 -0.000015463 0.000009458 0.000010191 31 1 0.000005883 -0.000003166 0.000001928 32 1 0.000002369 0.000005639 0.000000451 33 1 0.000000391 0.000001876 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071591 RMS 0.000020580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045350 RMS 0.000010319 Search for a local minimum. Step number 30 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.65D-06 DEPred=-1.58D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.3466D+00 3.1754D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 8.01D-01 ITU= 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 ITU= 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00265 0.00647 0.00921 0.01501 Eigenvalues --- 0.01907 0.02286 0.02447 0.02635 0.02653 Eigenvalues --- 0.02748 0.02807 0.02823 0.02833 0.02837 Eigenvalues --- 0.02844 0.02852 0.02857 0.02862 0.02877 Eigenvalues --- 0.02888 0.02911 0.02974 0.03236 0.04094 Eigenvalues --- 0.05052 0.07052 0.07083 0.10242 0.10680 Eigenvalues --- 0.15669 0.15796 0.15934 0.15992 0.15993 Eigenvalues --- 0.15999 0.16001 0.16005 0.16021 0.16040 Eigenvalues --- 0.16058 0.16092 0.16343 0.16435 0.17528 Eigenvalues --- 0.20947 0.22057 0.22188 0.22713 0.22992 Eigenvalues --- 0.23457 0.24486 0.24885 0.25014 0.25048 Eigenvalues --- 0.25180 0.25565 0.26821 0.31306 0.31465 Eigenvalues --- 0.32033 0.32136 0.32168 0.32192 0.32294 Eigenvalues --- 0.32418 0.33191 0.33202 0.33230 0.33306 Eigenvalues --- 0.33310 0.33350 0.33492 0.34080 0.42465 Eigenvalues --- 0.44239 0.49584 0.49897 0.50237 0.50637 Eigenvalues --- 0.51308 0.52550 0.53849 0.53973 0.55626 Eigenvalues --- 0.55860 0.56338 0.56587 0.57219 0.58200 Eigenvalues --- 0.58714 0.61515 0.82834 Eigenvalue 1 is 8.32D-05 Eigenvector: D62 D60 D65 D61 D63 1 0.41503 0.40959 0.40949 0.40804 0.40405 D64 D55 D59 D58 A40 1 0.40250 -0.00718 0.00713 0.00697 0.00691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.01883991D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.14021 -2.36734 0.22623 1.62726 -0.62636 Iteration 1 RMS(Cart)= 0.00754176 RMS(Int)= 0.00006308 Iteration 2 RMS(Cart)= 0.00006569 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00000 0.00004 -0.00003 0.00001 2.68253 R2 2.06231 0.00000 -0.00002 0.00002 0.00000 2.06230 R3 2.07385 0.00000 0.00000 0.00001 0.00001 2.07386 R4 2.07391 0.00000 -0.00001 0.00000 -0.00001 2.07390 R5 2.60081 0.00001 0.00013 -0.00007 0.00006 2.60087 R6 2.66696 -0.00004 -0.00011 -0.00002 -0.00012 2.66684 R7 2.62392 0.00003 0.00008 0.00000 0.00008 2.62400 R8 2.64932 0.00005 0.00015 0.00000 0.00015 2.64947 R9 2.57456 0.00000 -0.00002 0.00001 -0.00001 2.57455 R10 2.66565 -0.00002 0.00000 -0.00004 -0.00004 2.66561 R11 2.76975 -0.00003 -0.00022 0.00007 -0.00015 2.76959 R12 2.61572 0.00003 0.00005 0.00002 0.00008 2.61580 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.65624 -0.00003 -0.00006 -0.00002 -0.00008 2.65616 R15 2.05210 0.00000 -0.00001 0.00001 0.00000 2.05210 R16 2.04949 0.00000 -0.00003 0.00002 0.00000 2.04949 R17 2.42575 0.00001 0.00002 0.00000 0.00002 2.42577 R18 2.07111 0.00000 0.00002 -0.00001 0.00000 2.07112 R19 2.65626 0.00000 -0.00004 0.00000 -0.00005 2.65621 R20 2.65645 -0.00001 -0.00020 0.00001 -0.00019 2.65626 R21 2.65457 0.00003 0.00025 -0.00002 0.00023 2.65481 R22 2.63309 0.00002 0.00021 0.00001 0.00022 2.63330 R23 2.05316 0.00000 0.00000 -0.00001 -0.00002 2.05314 R24 2.64694 0.00000 -0.00016 -0.00002 -0.00018 2.64676 R25 2.05636 0.00000 -0.00003 0.00001 -0.00002 2.05634 R26 2.65098 0.00002 0.00022 0.00000 0.00023 2.65121 R27 2.85511 0.00000 -0.00001 0.00001 0.00000 2.85511 R28 2.62803 -0.00001 -0.00021 0.00001 -0.00021 2.62783 R29 2.05623 0.00000 0.00002 0.00000 0.00001 2.05625 R30 2.05229 0.00000 -0.00002 0.00001 0.00000 2.05228 R31 2.07070 0.00000 0.00013 0.00001 0.00014 2.07084 R32 2.06973 0.00000 -0.00007 0.00001 -0.00007 2.06966 R33 2.07620 0.00000 -0.00004 -0.00002 -0.00006 2.07614 R34 1.84026 0.00000 0.00000 0.00001 0.00001 1.84026 A1 1.85238 -0.00001 -0.00007 0.00003 -0.00004 1.85234 A2 1.94092 0.00000 -0.00007 0.00008 0.00001 1.94093 A3 1.94071 0.00000 0.00008 -0.00009 -0.00001 1.94070 A4 1.91032 0.00000 0.00011 -0.00002 0.00009 1.91041 A5 1.91054 0.00000 -0.00005 0.00000 -0.00005 1.91050 A6 1.90806 0.00000 -0.00001 0.00000 -0.00001 1.90805 A7 2.06186 -0.00001 0.00001 -0.00008 -0.00007 2.06180 A8 1.97618 -0.00001 -0.00007 0.00006 -0.00002 1.97616 A9 2.20445 0.00000 0.00003 -0.00006 -0.00003 2.20442 A10 2.10256 0.00001 0.00005 0.00000 0.00005 2.10260 A11 2.09881 0.00000 0.00002 -0.00002 -0.00001 2.09880 A12 2.08093 0.00001 0.00007 -0.00002 0.00005 2.08098 A13 2.10344 -0.00001 -0.00009 0.00005 -0.00004 2.10340 A14 2.06945 -0.00001 -0.00009 0.00003 -0.00006 2.06939 A15 2.09214 0.00000 0.00004 -0.00002 0.00002 2.09216 A16 2.12160 0.00001 0.00005 -0.00002 0.00003 2.12164 A17 2.11031 0.00000 0.00006 -0.00001 0.00004 2.11035 A18 2.05305 0.00000 -0.00003 0.00003 0.00000 2.05306 A19 2.11982 0.00000 -0.00003 -0.00002 -0.00005 2.11977 A20 2.10269 0.00000 0.00000 -0.00001 -0.00001 2.10267 A21 2.09929 -0.00001 -0.00008 0.00001 -0.00007 2.09922 A22 2.08121 0.00001 0.00008 0.00000 0.00008 2.08129 A23 2.08256 0.00000 -0.00003 0.00002 -0.00002 2.08255 A24 2.10609 -0.00001 -0.00004 -0.00003 -0.00007 2.10601 A25 2.09453 0.00001 0.00007 0.00002 0.00009 2.09462 A26 2.12460 0.00000 -0.00002 -0.00001 -0.00003 2.12457 A27 2.02613 0.00001 0.00010 0.00000 0.00010 2.02623 A28 2.13237 0.00000 -0.00008 0.00001 -0.00006 2.13231 A29 2.09389 0.00002 0.00009 -0.00002 0.00007 2.09396 A30 2.16362 0.00000 0.00000 0.00004 0.00004 2.16366 A31 2.05395 0.00000 -0.00007 -0.00001 -0.00008 2.05387 A32 2.06484 0.00000 0.00007 -0.00003 0.00004 2.06488 A33 2.10191 0.00000 -0.00003 0.00002 -0.00002 2.10190 A34 2.08941 -0.00001 -0.00008 0.00004 -0.00004 2.08937 A35 2.09143 0.00000 0.00011 -0.00006 0.00005 2.09148 A36 2.12010 0.00000 -0.00002 0.00001 -0.00002 2.12008 A37 2.08049 0.00000 0.00006 -0.00002 0.00004 2.08053 A38 2.08257 0.00000 -0.00003 0.00001 -0.00002 2.08255 A39 2.05541 0.00000 0.00004 -0.00002 0.00002 2.05543 A40 2.11507 0.00000 0.00030 0.00004 0.00034 2.11541 A41 2.11221 0.00000 -0.00033 -0.00001 -0.00034 2.11187 A42 2.11676 0.00000 0.00000 0.00001 0.00001 2.11676 A43 2.08368 0.00000 -0.00004 0.00001 -0.00003 2.08365 A44 2.08270 0.00000 0.00004 -0.00002 0.00002 2.08272 A45 2.10676 -0.00001 -0.00006 0.00002 -0.00004 2.10672 A46 2.06523 0.00000 -0.00008 0.00001 -0.00007 2.06517 A47 2.11103 0.00001 0.00014 -0.00003 0.00011 2.11114 A48 1.94544 0.00000 0.00001 -0.00006 -0.00005 1.94539 A49 1.94543 0.00000 -0.00009 0.00003 -0.00006 1.94537 A50 1.94551 0.00000 0.00008 0.00001 0.00009 1.94560 A51 1.88383 0.00000 -0.00007 -0.00003 -0.00010 1.88373 A52 1.86854 0.00000 -0.00021 0.00000 -0.00021 1.86833 A53 1.87127 0.00000 0.00028 0.00005 0.00033 1.87160 A54 1.86259 0.00001 0.00005 0.00003 0.00008 1.86266 D1 3.13883 0.00000 0.00105 0.00009 0.00114 3.13997 D2 -1.06821 0.00000 0.00110 0.00013 0.00123 -1.06699 D3 1.06253 0.00000 0.00110 0.00012 0.00122 1.06375 D4 -3.13807 -0.00001 -0.00201 -0.00020 -0.00221 -3.14028 D5 0.00400 -0.00001 -0.00211 -0.00004 -0.00215 0.00185 D6 3.14063 0.00001 0.00042 0.00004 0.00047 3.14110 D7 0.00027 0.00001 0.00024 0.00012 0.00036 0.00063 D8 -0.00141 0.00001 0.00051 -0.00010 0.00041 -0.00100 D9 3.14142 0.00001 0.00033 -0.00003 0.00030 -3.14147 D10 -3.14130 0.00000 -0.00011 -0.00008 -0.00019 -3.14148 D11 0.00030 -0.00001 -0.00049 0.00004 -0.00045 -0.00016 D12 0.00080 0.00000 -0.00021 0.00009 -0.00012 0.00068 D13 -3.14079 0.00000 -0.00059 0.00020 -0.00039 -3.14118 D14 0.00017 -0.00001 -0.00049 0.00004 -0.00045 -0.00027 D15 3.14104 -0.00001 -0.00060 0.00012 -0.00047 3.14057 D16 3.14051 -0.00001 -0.00030 -0.00003 -0.00033 3.14018 D17 -0.00180 -0.00001 -0.00041 0.00005 -0.00036 -0.00216 D18 -0.00082 -0.00002 -0.00133 -0.00012 -0.00144 -0.00227 D19 -3.14118 -0.00002 -0.00151 -0.00005 -0.00155 3.14045 D20 0.00168 0.00000 0.00018 0.00002 0.00020 0.00188 D21 -3.14159 0.00000 -0.00007 0.00005 -0.00001 3.14158 D22 -3.13918 0.00000 0.00029 -0.00006 0.00023 -3.13894 D23 0.00074 0.00000 0.00004 -0.00003 0.00002 0.00075 D24 -3.13380 0.00003 0.00504 0.00015 0.00519 -3.12861 D25 -0.00572 0.00003 0.00500 0.00014 0.00514 -0.00058 D26 0.00705 0.00003 0.00493 0.00023 0.00516 0.01221 D27 3.13513 0.00003 0.00489 0.00022 0.00511 3.14024 D28 -0.00231 0.00000 0.00012 -0.00003 0.00008 -0.00223 D29 3.14040 0.00000 0.00034 -0.00007 0.00027 3.14067 D30 3.14102 0.00000 0.00037 -0.00007 0.00031 3.14133 D31 0.00055 0.00001 0.00060 -0.00011 0.00049 0.00104 D32 0.00105 0.00000 -0.00010 -0.00002 -0.00013 0.00092 D33 -3.14055 0.00000 0.00028 -0.00013 0.00014 -3.14041 D34 3.14153 0.00000 -0.00033 0.00002 -0.00031 3.14122 D35 -0.00007 0.00000 0.00006 -0.00009 -0.00004 -0.00010 D36 -3.09372 0.00000 0.00004 0.00007 0.00010 -3.09362 D37 0.06221 0.00000 0.00008 0.00008 0.00016 0.06236 D38 0.63452 0.00000 0.00083 0.00000 0.00083 0.63535 D39 -2.55013 0.00000 0.00080 -0.00002 0.00077 -2.54935 D40 3.12245 0.00000 0.00003 0.00003 0.00005 3.12250 D41 0.01245 0.00000 0.00010 0.00008 0.00018 0.01263 D42 0.02416 0.00000 0.00006 0.00005 0.00011 0.02427 D43 -3.08583 0.00000 0.00013 0.00011 0.00024 -3.08559 D44 -3.14028 0.00000 -0.00008 -0.00001 -0.00009 -3.14037 D45 0.02037 0.00000 -0.00022 0.00002 -0.00020 0.02017 D46 -0.03925 0.00000 -0.00011 -0.00003 -0.00014 -0.03939 D47 3.12140 0.00000 -0.00025 0.00000 -0.00025 3.12115 D48 0.00015 0.00000 0.00010 -0.00002 0.00008 0.00023 D49 -3.13361 0.00000 0.00011 0.00000 0.00011 -3.13350 D50 3.11011 0.00000 0.00002 -0.00007 -0.00005 3.11006 D51 -0.02365 0.00000 0.00003 -0.00006 -0.00002 -0.02368 D52 -0.00978 0.00000 -0.00020 -0.00004 -0.00024 -0.01002 D53 -3.11789 -0.00001 -0.00066 -0.00022 -0.00087 -3.11877 D54 3.12397 0.00000 -0.00021 -0.00005 -0.00026 3.12371 D55 0.01586 -0.00001 -0.00067 -0.00023 -0.00090 0.01496 D56 -0.00542 0.00000 0.00015 0.00006 0.00021 -0.00522 D57 -3.13633 0.00000 0.00021 0.00006 0.00027 -3.13606 D58 3.10275 0.00001 0.00061 0.00024 0.00085 3.10360 D59 -0.02816 0.00001 0.00067 0.00024 0.00092 -0.02724 D60 -2.54730 0.00001 0.01830 0.00058 0.01887 -2.52843 D61 -0.44112 0.00000 0.01815 0.00052 0.01867 -0.42245 D62 1.64911 0.00001 0.01850 0.00061 0.01911 1.66823 D63 0.62886 0.00000 0.01782 0.00040 0.01821 0.64707 D64 2.73504 0.00000 0.01767 0.00034 0.01801 2.75305 D65 -1.45791 0.00000 0.01802 0.00043 0.01845 -1.43946 D66 0.03042 0.00000 0.00001 -0.00003 -0.00002 0.03040 D67 -3.13073 0.00000 0.00014 -0.00006 0.00009 -3.13064 D68 -3.12185 0.00000 -0.00005 -0.00003 -0.00008 -3.12194 D69 0.00018 0.00000 0.00008 -0.00006 0.00003 0.00021 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.042802 0.001800 NO RMS Displacement 0.007543 0.001200 NO Predicted change in Energy=-3.229580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231651 0.609641 -0.235309 2 8 0 0.063849 -0.212487 0.883558 3 6 0 1.149336 0.117534 1.662703 4 6 0 1.348515 -0.767958 2.743352 5 6 0 2.414624 -0.569396 3.632000 6 6 0 3.274742 0.528152 3.419099 7 6 0 3.073130 1.394373 2.358400 8 6 0 2.004249 1.194223 1.467848 9 1 0 1.853898 1.876910 0.638653 10 1 0 3.741202 2.236570 2.204711 11 1 0 4.094263 0.667394 4.115511 12 6 0 2.612941 -1.493402 4.752216 13 7 0 3.568475 -1.337275 5.595052 14 6 0 3.759765 -2.277771 6.621994 15 6 0 3.555858 -3.660092 6.468994 16 6 0 3.789895 -4.529970 7.532166 17 6 0 4.231268 -4.061991 8.776303 18 6 0 4.444051 -2.682494 8.917743 19 6 0 4.231107 -1.806735 7.858766 20 1 0 4.407155 -0.740981 7.971099 21 1 0 4.791957 -2.290961 9.871507 22 6 0 4.511126 -5.013434 9.916097 23 1 0 4.242338 -4.571747 10.882293 24 1 0 3.950674 -5.947798 9.804916 25 1 0 5.576440 -5.277006 9.967650 26 1 0 3.632865 -5.597247 7.389428 27 1 0 3.242067 -4.054875 5.506648 28 1 0 1.891225 -2.314181 4.833672 29 8 0 0.494504 -1.816185 2.910667 30 1 0 -0.160381 -1.761541 2.192004 31 1 0 -1.114677 0.174589 -0.706460 32 1 0 -0.452668 1.638679 0.075514 33 1 0 0.599091 0.617384 -0.952405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419534 0.000000 3 C 2.398279 1.376323 0.000000 4 C 3.642407 2.327606 1.411230 0.000000 5 C 4.832078 3.634207 2.439458 1.402038 0.000000 6 C 5.065188 4.157806 2.787631 2.418033 1.410582 7 C 4.273723 3.716575 2.411492 2.792519 2.431476 8 C 2.870840 2.466856 1.388562 2.430442 2.821757 9 H 2.592160 2.762216 2.154180 3.417675 3.906271 10 H 4.938031 4.611534 3.391438 3.878437 3.416197 11 H 6.135674 5.240606 3.871848 3.388537 2.141172 12 C 6.114728 4.806780 3.779199 2.482051 1.465606 13 N 7.226655 5.978774 4.840668 3.658488 2.403037 14 C 8.443409 7.131258 6.094784 4.810148 3.697028 15 C 8.804744 7.434864 6.569797 5.207418 4.347799 16 C 10.145053 8.759456 7.938667 6.560931 5.726152 17 C 11.088324 9.720159 8.807385 7.453684 6.477829 18 C 10.792530 9.478145 8.445763 7.167349 6.043413 19 C 9.553488 8.280169 7.182710 5.962873 4.764050 20 H 9.523016 8.329277 7.151663 6.056842 4.777803 21 H 11.653233 10.366209 9.298064 8.061477 6.895429 22 C 12.536504 11.154108 10.283334 8.914844 7.977134 23 H 13.056203 11.680652 10.796150 9.438505 8.480926 24 H 12.700314 11.295656 10.532397 9.136064 8.330160 25 H 13.133427 11.771098 10.847694 9.507752 8.502890 26 H 10.563927 9.168417 8.462979 7.079994 6.393877 27 H 8.172790 6.799851 6.046853 4.693097 4.043208 28 H 6.224942 4.833200 4.064318 2.656083 2.182255 29 O 4.038453 2.620398 2.392799 1.362391 2.400347 30 H 3.394029 2.040069 2.350838 1.888904 3.182051 31 H 1.091325 2.016658 3.277491 4.342455 5.641960 32 H 1.097441 2.084835 2.720196 4.019144 5.074007 33 H 1.097460 2.084689 2.718715 4.017391 5.071624 6 7 8 9 10 6 C 0.000000 7 C 1.384221 0.000000 8 C 2.421814 1.405578 0.000000 9 H 3.401298 2.162614 1.084542 0.000000 10 H 2.147327 1.085926 2.155565 2.478670 0.000000 11 H 1.084432 2.158390 3.414063 4.309374 2.497623 12 C 2.510351 3.779071 4.287296 5.371830 4.655689 13 N 2.881123 4.264174 5.088133 6.151150 4.929159 14 C 4.285672 5.668716 6.457693 7.529546 6.316011 15 C 5.188668 6.532811 7.140261 8.218755 7.279360 16 C 6.539672 7.898066 8.528240 9.608159 8.612213 17 C 7.119268 8.503097 9.273667 10.351027 9.115802 18 C 6.473841 7.843803 8.745428 9.800020 8.352005 19 C 5.106562 6.468542 7.403275 8.446917 6.968261 20 H 4.859399 6.151564 7.198003 8.193731 6.523843 21 H 7.202979 8.542998 9.515214 10.547461 8.965622 22 C 8.628372 10.012322 10.779255 11.857852 10.612295 23 H 9.090901 10.469880 11.264423 12.337828 11.041048 24 H 9.119949 10.494197 11.149159 12.232862 11.170983 25 H 9.048823 10.424708 11.264279 12.331505 10.958337 26 H 7.308371 8.631761 9.156504 10.227449 9.394770 27 H 5.036175 6.295578 6.737739 7.798106 7.122794 28 H 3.463235 4.612726 4.863172 5.929993 5.571641 29 O 3.672076 4.154755 3.663825 4.544112 5.240634 30 H 4.306800 4.521402 3.734510 4.439431 5.586358 31 H 6.034256 5.330945 3.936365 3.676910 6.025466 32 H 5.128978 4.207435 2.858771 2.386237 4.741255 33 H 5.126121 4.205474 2.857417 2.385878 4.739410 11 12 13 14 15 11 H 0.000000 12 C 2.696062 0.000000 13 N 2.546408 1.283664 0.000000 14 C 3.881796 2.329487 1.405608 0.000000 15 C 4.955391 2.920781 2.481816 1.405632 0.000000 16 C 6.227260 4.281832 3.740954 2.429346 1.393484 17 C 6.641448 5.040823 4.240722 2.836688 2.437494 18 C 5.865623 4.703033 3.690057 2.429509 2.782258 19 C 4.489098 3.516716 2.404969 1.404864 2.412957 20 H 4.116671 3.761190 2.589314 2.144976 3.391495 21 H 6.509234 5.620618 4.549119 3.409535 3.870343 22 C 8.129722 6.531416 5.751014 4.347357 3.824473 23 H 8.559198 7.050460 6.234647 4.862649 4.558463 24 H 8.726438 6.867383 6.255074 4.861743 4.064217 25 H 8.472324 7.092160 6.218763 4.846559 4.351754 26 H 7.083583 4.983641 4.622910 3.409396 2.146089 27 H 4.996131 2.743375 2.738559 2.161043 1.086475 28 H 3.776099 1.095987 2.084998 2.586671 2.693837 29 O 4.536306 2.825467 4.109084 4.964769 5.043170 30 H 5.263231 3.783900 5.066074 5.937916 5.975581 31 H 7.115288 6.817219 7.995418 9.136766 9.381141 32 H 6.159509 6.409324 7.449241 8.714331 9.220728 33 H 6.156500 6.407317 7.450310 8.703062 9.061811 16 17 18 19 20 16 C 0.000000 17 C 1.400604 0.000000 18 C 2.400190 1.402959 0.000000 19 C 2.778011 2.434759 1.390586 0.000000 20 H 3.863950 3.421753 2.160317 1.086022 0.000000 21 H 3.389661 2.156476 1.088118 2.144796 2.482350 22 C 2.537132 1.510859 2.536630 3.820201 4.695496 23 H 3.380799 2.166834 2.733025 4.097211 4.814249 24 H 2.683557 2.166344 3.419460 4.584163 5.539152 25 H 3.111493 2.169115 3.019289 4.277861 5.092050 26 H 1.088169 2.153722 3.389625 3.866026 4.951888 27 H 2.151408 3.416023 3.868303 3.400705 4.291019 28 H 3.974486 4.906626 4.830343 3.857946 4.318369 29 O 6.291461 7.308401 7.241158 6.200482 6.486360 30 H 7.196264 8.242065 8.202714 7.169338 7.436522 31 H 10.680013 11.681204 11.475525 10.289128 10.326129 32 H 10.566609 11.407918 10.992516 9.715330 9.571882 33 H 10.424223 11.390215 11.094716 9.833851 9.796705 21 22 23 24 25 21 H 0.000000 22 C 2.737282 0.000000 23 H 2.554556 1.095842 0.000000 24 H 3.752952 1.095219 1.771814 0.000000 25 H 3.088871 1.098646 1.764594 1.766227 0.000000 26 H 4.293686 2.737925 3.690964 2.461396 3.244575 27 H 4.956364 4.687493 5.492291 4.749778 5.181066 28 H 5.813310 6.323045 6.870965 6.492902 6.979748 29 O 8.194315 8.685142 9.229637 8.749057 9.359720 30 H 9.153179 9.594759 10.139148 9.611553 10.282523 31 H 12.363683 13.092134 13.620739 13.176891 13.726892 32 H 11.785993 12.873497 13.319120 13.099821 13.491894 33 H 11.966438 12.850465 13.426109 13.040501 13.370319 26 27 28 29 30 26 H 0.000000 27 H 2.465055 0.000000 28 H 4.510402 2.303842 0.000000 29 O 6.648687 4.393170 2.428327 0.000000 30 H 7.490966 5.274741 3.390119 0.973826 0.000000 31 H 11.018015 8.687479 6.776613 4.431282 3.613914 32 H 11.069939 8.692803 6.615058 4.568513 4.015776 33 H 10.835663 8.398493 6.613801 4.566894 4.015394 31 32 33 31 H 0.000000 32 H 1.786980 0.000000 33 H 1.787052 1.790491 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974559 -0.935927 -0.138918 2 8 0 4.582626 -1.208686 -0.195499 3 6 0 3.708348 -0.158358 -0.032055 4 6 0 2.353278 -0.545654 -0.105243 5 6 0 1.336893 0.408777 0.042179 6 6 0 1.701192 1.753365 0.263789 7 6 0 3.032121 2.127458 0.332713 8 6 0 4.050328 1.169787 0.185160 9 1 0 5.090676 1.470993 0.241579 10 1 0 3.300888 3.165745 0.502887 11 1 0 0.902956 2.478832 0.375634 12 6 0 -0.067631 -0.002454 -0.036592 13 7 0 -1.026221 0.843410 0.079218 14 6 0 -2.360102 0.400760 0.055618 15 6 0 -2.796253 -0.809121 0.622857 16 6 0 -4.142626 -1.165406 0.576633 17 6 0 -5.097175 -0.339419 -0.030222 18 6 0 -4.656163 0.872051 -0.583524 19 6 0 -3.318145 1.246648 -0.527711 20 1 0 -2.984144 2.190336 -0.948829 21 1 0 -5.376351 1.536325 -1.056884 22 6 0 -6.559741 -0.717777 -0.051239 23 1 0 -7.043339 -0.397885 -0.981116 24 1 0 -6.694977 -1.800435 0.043979 25 1 0 -7.108857 -0.247152 0.775807 26 1 0 -4.459560 -2.103090 1.028754 27 1 0 -2.082967 -1.455927 1.126139 28 1 0 -0.248523 -1.068952 -0.212798 29 8 0 2.046368 -1.855683 -0.319107 30 1 0 2.891898 -2.333334 -0.391681 31 1 0 6.477390 -1.892863 -0.288669 32 1 0 6.274718 -0.237433 -0.930365 33 1 0 6.258486 -0.522457 0.837220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443702 0.1471682 0.1356906 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8656579181 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000447 0.000014 0.000013 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=1033213543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810284527 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0095 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 0.000002853 -0.000003674 0.000001377 2 8 0.000004053 0.000008515 -0.000003300 3 6 -0.000006744 -0.000015700 0.000002724 4 6 -0.000007476 0.000005985 -0.000007973 5 6 0.000006721 0.000027592 -0.000011106 6 6 -0.000007326 -0.000020669 0.000014181 7 6 -0.000009809 0.000007887 -0.000015723 8 6 0.000017715 0.000010605 0.000008667 9 1 -0.000000575 0.000002086 0.000003330 10 1 -0.000000103 0.000001230 0.000003776 11 1 -0.000000499 0.000002320 0.000000987 12 6 -0.000001856 -0.000013177 0.000010379 13 7 -0.000000493 0.000001988 0.000002164 14 6 -0.000000970 -0.000000954 -0.000000901 15 6 -0.000000188 0.000005427 -0.000001498 16 6 0.000001010 0.000000868 0.000003557 17 6 -0.000004986 -0.000003260 -0.000002671 18 6 -0.000003852 -0.000002869 0.000002319 19 6 -0.000000717 -0.000003009 -0.000001797 20 1 -0.000003346 -0.000001368 0.000003368 21 1 -0.000000526 -0.000000989 0.000000733 22 6 -0.000003360 -0.000003314 0.000000589 23 1 -0.000001884 -0.000002904 -0.000002589 24 1 0.000001190 0.000000824 -0.000003417 25 1 0.000000554 -0.000003353 0.000002466 26 1 0.000000785 -0.000000650 -0.000003368 27 1 0.000002523 -0.000002225 -0.000001718 28 1 0.000002155 -0.000001161 -0.000002654 29 8 0.000006272 -0.000006396 -0.000002044 30 1 0.000003131 0.000005475 0.000002326 31 1 0.000003341 0.000001277 -0.000001141 32 1 0.000000789 0.000000202 0.000000573 33 1 0.000001617 0.000003388 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027592 RMS 0.000006245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016271 RMS 0.000003050 Search for a local minimum. Step number 31 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.12D-07 DEPred=-3.23D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 4.69D-02 DXMaxT set to 8.01D-01 ITU= 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 -1 ITU= 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00263 0.00454 0.00908 0.01486 Eigenvalues --- 0.01684 0.01911 0.02388 0.02611 0.02653 Eigenvalues --- 0.02693 0.02783 0.02807 0.02824 0.02833 Eigenvalues --- 0.02837 0.02845 0.02851 0.02857 0.02865 Eigenvalues --- 0.02879 0.02890 0.02922 0.02980 0.04095 Eigenvalues --- 0.05017 0.07035 0.07083 0.10243 0.10642 Eigenvalues --- 0.15636 0.15767 0.15903 0.15939 0.15992 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16040 Eigenvalues --- 0.16042 0.16090 0.16289 0.16379 0.17553 Eigenvalues --- 0.20909 0.21972 0.22172 0.22722 0.22952 Eigenvalues --- 0.23415 0.24453 0.24880 0.25010 0.25063 Eigenvalues --- 0.25166 0.25464 0.26819 0.31307 0.31499 Eigenvalues --- 0.32032 0.32135 0.32169 0.32192 0.32292 Eigenvalues --- 0.32368 0.33190 0.33201 0.33225 0.33303 Eigenvalues --- 0.33311 0.33349 0.33492 0.34100 0.42193 Eigenvalues --- 0.44227 0.49217 0.49894 0.50176 0.50616 Eigenvalues --- 0.51028 0.52492 0.53287 0.53924 0.55178 Eigenvalues --- 0.55691 0.56231 0.56450 0.56640 0.57837 Eigenvalues --- 0.58415 0.61048 0.82451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.63789295D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13523 -0.06034 -0.37744 0.65209 -0.34954 Iteration 1 RMS(Cart)= 0.00146672 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68253 0.00000 0.00000 -0.00001 -0.00001 2.68252 R2 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R3 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R4 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 R5 2.60087 0.00000 0.00001 -0.00001 0.00000 2.60087 R6 2.66684 -0.00001 -0.00001 -0.00001 -0.00002 2.66682 R7 2.62400 0.00001 0.00001 0.00002 0.00003 2.62403 R8 2.64947 0.00000 0.00001 -0.00001 0.00001 2.64948 R9 2.57455 0.00000 0.00000 0.00000 -0.00001 2.57454 R10 2.66561 -0.00002 -0.00001 -0.00002 -0.00004 2.66558 R11 2.76959 0.00002 -0.00001 0.00004 0.00002 2.76962 R12 2.61580 0.00001 0.00001 0.00001 0.00002 2.61582 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.65616 -0.00001 -0.00001 -0.00002 -0.00003 2.65613 R15 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R16 2.04949 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.42577 0.00000 0.00001 0.00000 0.00000 2.42578 R18 2.07112 0.00000 0.00000 0.00000 0.00000 2.07111 R19 2.65621 0.00000 0.00000 0.00000 0.00000 2.65621 R20 2.65626 0.00000 -0.00005 0.00000 -0.00005 2.65621 R21 2.65481 0.00000 0.00005 -0.00001 0.00004 2.65485 R22 2.63330 0.00000 0.00005 0.00000 0.00005 2.63335 R23 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R24 2.64676 0.00000 -0.00004 -0.00001 -0.00005 2.64671 R25 2.05634 0.00000 -0.00001 0.00000 -0.00001 2.05634 R26 2.65121 0.00000 0.00004 0.00000 0.00004 2.65125 R27 2.85511 0.00000 0.00000 0.00000 0.00000 2.85511 R28 2.62783 0.00000 -0.00004 0.00000 -0.00004 2.62779 R29 2.05625 0.00000 0.00000 0.00000 0.00001 2.05625 R30 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R31 2.07084 0.00000 0.00003 -0.00001 0.00003 2.07087 R32 2.06966 0.00000 -0.00002 -0.00001 -0.00003 2.06963 R33 2.07614 0.00000 -0.00001 0.00001 0.00000 2.07614 R34 1.84026 0.00000 0.00000 0.00000 -0.00001 1.84026 A1 1.85234 0.00000 0.00002 -0.00004 -0.00002 1.85232 A2 1.94093 0.00000 0.00000 -0.00001 -0.00001 1.94092 A3 1.94070 0.00000 -0.00001 0.00004 0.00003 1.94073 A4 1.91041 0.00000 0.00001 -0.00001 0.00000 1.91041 A5 1.91050 0.00000 -0.00001 0.00000 -0.00001 1.91049 A6 1.90805 0.00000 -0.00001 0.00001 0.00000 1.90805 A7 2.06180 0.00001 0.00000 0.00003 0.00003 2.06183 A8 1.97616 0.00000 0.00001 -0.00001 0.00000 1.97616 A9 2.20442 0.00000 -0.00001 0.00002 0.00001 2.20443 A10 2.10260 0.00000 0.00000 -0.00001 -0.00001 2.10259 A11 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A12 2.08098 0.00000 0.00001 0.00001 0.00002 2.08100 A13 2.10340 -0.00001 -0.00001 -0.00001 -0.00002 2.10338 A14 2.06939 0.00000 0.00000 0.00001 0.00001 2.06940 A15 2.09216 0.00000 0.00000 -0.00002 -0.00002 2.09214 A16 2.12164 0.00000 0.00000 0.00001 0.00001 2.12164 A17 2.11035 0.00000 0.00000 -0.00001 0.00000 2.11035 A18 2.05306 0.00000 0.00000 0.00001 0.00002 2.05308 A19 2.11977 0.00000 -0.00001 -0.00001 -0.00001 2.11976 A20 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A21 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A22 2.08129 0.00000 0.00001 0.00001 0.00001 2.08130 A23 2.08255 0.00000 0.00000 0.00001 0.00001 2.08255 A24 2.10601 0.00000 -0.00001 0.00000 -0.00001 2.10600 A25 2.09462 0.00000 0.00001 -0.00001 0.00000 2.09463 A26 2.12457 0.00000 -0.00001 0.00001 0.00000 2.12457 A27 2.02623 0.00000 0.00002 -0.00001 0.00001 2.02624 A28 2.13231 0.00000 -0.00001 0.00000 -0.00001 2.13230 A29 2.09396 0.00000 -0.00001 -0.00002 -0.00003 2.09394 A30 2.16366 0.00000 0.00001 -0.00001 0.00000 2.16366 A31 2.05387 0.00000 -0.00002 0.00002 0.00001 2.05388 A32 2.06488 0.00000 0.00000 -0.00001 0.00000 2.06487 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.08937 0.00000 0.00000 0.00001 0.00001 2.08939 A35 2.09148 0.00000 0.00000 -0.00001 -0.00001 2.09147 A36 2.12008 0.00000 0.00000 0.00001 0.00001 2.12009 A37 2.08053 0.00000 0.00001 -0.00002 -0.00001 2.08052 A38 2.08255 0.00000 -0.00001 0.00001 0.00000 2.08255 A39 2.05543 0.00000 0.00000 -0.00001 -0.00001 2.05543 A40 2.11541 0.00000 0.00008 0.00000 0.00009 2.11549 A41 2.11187 0.00000 -0.00008 0.00000 -0.00008 2.11179 A42 2.11676 0.00000 0.00000 0.00000 0.00000 2.11676 A43 2.08365 0.00000 0.00000 0.00001 0.00001 2.08366 A44 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08271 A45 2.10672 0.00000 0.00000 0.00001 0.00001 2.10672 A46 2.06517 0.00000 -0.00001 0.00001 0.00000 2.06517 A47 2.11114 0.00000 0.00001 -0.00002 0.00000 2.11114 A48 1.94539 0.00000 -0.00001 0.00000 -0.00001 1.94538 A49 1.94537 0.00000 -0.00002 -0.00003 -0.00004 1.94533 A50 1.94560 0.00001 0.00002 0.00003 0.00005 1.94565 A51 1.88373 0.00000 -0.00002 0.00001 -0.00001 1.88372 A52 1.86833 0.00000 -0.00006 -0.00001 -0.00006 1.86827 A53 1.87160 0.00000 0.00007 0.00000 0.00007 1.87167 A54 1.86266 -0.00001 0.00000 -0.00003 -0.00003 1.86263 D1 3.13997 0.00000 0.00004 0.00000 0.00005 3.14002 D2 -1.06699 0.00000 0.00007 -0.00004 0.00003 -1.06695 D3 1.06375 0.00000 0.00005 0.00000 0.00005 1.06380 D4 -3.14028 0.00000 -0.00022 0.00005 -0.00017 -3.14045 D5 0.00185 0.00000 -0.00020 0.00004 -0.00016 0.00170 D6 3.14110 0.00000 0.00005 -0.00001 0.00004 3.14113 D7 0.00063 0.00000 0.00006 -0.00002 0.00004 0.00067 D8 -0.00100 0.00000 0.00003 -0.00001 0.00002 -0.00098 D9 -3.14147 0.00000 0.00004 -0.00001 0.00002 -3.14144 D10 -3.14148 0.00000 -0.00002 0.00003 0.00000 -3.14148 D11 -0.00016 0.00000 -0.00005 0.00005 -0.00001 -0.00016 D12 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D13 -3.14118 0.00000 -0.00003 0.00004 0.00001 -3.14117 D14 -0.00027 0.00000 -0.00005 0.00000 -0.00005 -0.00032 D15 3.14057 0.00000 -0.00004 0.00002 -0.00003 3.14054 D16 3.14018 0.00000 -0.00005 0.00000 -0.00005 3.14013 D17 -0.00216 0.00000 -0.00005 0.00002 -0.00003 -0.00219 D18 -0.00227 0.00000 -0.00023 -0.00011 -0.00033 -0.00260 D19 3.14045 0.00000 -0.00022 -0.00011 -0.00033 3.14012 D20 0.00188 0.00000 0.00003 0.00000 0.00003 0.00191 D21 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D22 -3.13894 0.00000 0.00003 -0.00002 0.00001 -3.13894 D23 0.00075 0.00000 0.00000 0.00001 0.00000 0.00075 D24 -3.12861 0.00000 0.00043 0.00001 0.00044 -3.12817 D25 -0.00058 0.00000 0.00043 0.00000 0.00043 -0.00015 D26 0.01221 0.00000 0.00043 0.00002 0.00046 0.01266 D27 3.14024 0.00000 0.00043 0.00002 0.00045 3.14069 D28 -0.00223 0.00000 0.00000 0.00001 0.00002 -0.00221 D29 3.14067 0.00000 0.00002 0.00000 0.00002 3.14069 D30 3.14133 0.00000 0.00004 -0.00001 0.00002 3.14135 D31 0.00104 0.00000 0.00005 -0.00003 0.00002 0.00107 D32 0.00092 0.00000 -0.00002 -0.00002 -0.00004 0.00088 D33 -3.14041 0.00000 0.00001 -0.00004 -0.00003 -3.14044 D34 3.14122 0.00000 -0.00003 -0.00001 -0.00004 3.14118 D35 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D36 -3.09362 0.00000 0.00001 -0.00001 -0.00001 -3.09363 D37 0.06236 0.00000 0.00001 -0.00001 0.00000 0.06236 D38 0.63535 0.00000 0.00005 0.00017 0.00022 0.63558 D39 -2.54935 0.00000 0.00003 0.00019 0.00023 -2.54913 D40 3.12250 0.00000 0.00000 0.00005 0.00005 3.12255 D41 0.01263 0.00000 0.00003 0.00004 0.00006 0.01270 D42 0.02427 0.00000 0.00002 0.00002 0.00005 0.02432 D43 -3.08559 0.00000 0.00005 0.00002 0.00006 -3.08553 D44 -3.14037 0.00000 -0.00001 -0.00004 -0.00005 -3.14042 D45 0.02017 0.00000 -0.00002 -0.00001 -0.00003 0.02014 D46 -0.03939 0.00000 -0.00002 -0.00002 -0.00005 -0.03943 D47 3.12115 0.00000 -0.00004 0.00001 -0.00003 3.12112 D48 0.00023 0.00000 0.00001 -0.00001 0.00000 0.00023 D49 -3.13350 0.00000 0.00001 -0.00001 0.00000 -3.13350 D50 3.11006 0.00000 -0.00001 0.00000 -0.00001 3.11005 D51 -0.02368 0.00000 -0.00001 0.00000 -0.00001 -0.02369 D52 -0.01002 0.00000 -0.00004 -0.00001 -0.00005 -0.01007 D53 -3.11877 0.00000 -0.00016 0.00002 -0.00014 -3.11891 D54 3.12371 0.00000 -0.00004 -0.00001 -0.00005 3.12366 D55 0.01496 0.00000 -0.00016 0.00002 -0.00014 0.01482 D56 -0.00522 0.00000 0.00004 0.00002 0.00005 -0.00516 D57 -3.13606 0.00000 0.00005 0.00003 0.00008 -3.13598 D58 3.10360 0.00000 0.00016 -0.00001 0.00015 3.10375 D59 -0.02724 0.00000 0.00017 0.00000 0.00017 -0.02707 D60 -2.52843 0.00000 0.00469 0.00015 0.00484 -2.52359 D61 -0.42245 0.00000 0.00466 0.00014 0.00479 -0.41766 D62 1.66823 0.00000 0.00475 0.00014 0.00489 1.67312 D63 0.64707 0.00000 0.00456 0.00018 0.00474 0.65181 D64 2.75305 0.00000 0.00453 0.00017 0.00470 2.75775 D65 -1.43946 0.00000 0.00463 0.00017 0.00479 -1.43467 D66 0.03040 0.00000 -0.00001 0.00000 -0.00001 0.03039 D67 -3.13064 0.00000 0.00001 -0.00003 -0.00002 -3.13066 D68 -3.12194 0.00000 -0.00002 -0.00001 -0.00003 -3.12197 D69 0.00021 0.00000 0.00000 -0.00004 -0.00005 0.00016 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009869 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-1.186284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232192 0.610017 -0.234821 2 8 0 0.063528 -0.212206 0.883911 3 6 0 1.149315 0.117559 1.662747 4 6 0 1.348522 -0.767903 2.743401 5 6 0 2.414898 -0.569556 3.631783 6 6 0 3.275280 0.527703 3.418582 7 6 0 3.073658 1.393901 2.357850 8 6 0 2.004492 1.194003 1.467606 9 1 0 1.854115 1.876675 0.638406 10 1 0 3.741955 2.235874 2.203923 11 1 0 4.095017 0.666774 4.114772 12 6 0 2.613206 -1.493540 4.752036 13 7 0 3.568693 -1.337350 5.594917 14 6 0 3.759941 -2.277834 6.621878 15 6 0 3.556330 -3.660163 6.468802 16 6 0 3.790254 -4.530030 7.532040 17 6 0 4.231204 -4.062010 8.776282 18 6 0 4.443760 -2.682462 8.917788 19 6 0 4.230934 -1.806738 7.858786 20 1 0 4.406784 -0.740958 7.971177 21 1 0 4.791416 -2.290881 9.871628 22 6 0 4.510793 -5.013314 9.916262 23 1 0 4.237115 -4.573391 10.881905 24 1 0 3.954166 -5.949626 9.802455 25 1 0 5.576903 -5.272943 9.971255 26 1 0 3.633457 -5.597329 7.389233 27 1 0 3.242877 -4.055001 5.506367 28 1 0 1.891527 -2.314350 4.833484 29 8 0 0.494299 -1.815904 2.911016 30 1 0 -0.160920 -1.760956 2.192685 31 1 0 -1.115473 0.175152 -0.705664 32 1 0 -0.452898 1.639083 0.076126 33 1 0 0.598280 0.617629 -0.952232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419529 0.000000 3 C 2.398299 1.376322 0.000000 4 C 3.642407 2.327598 1.411219 0.000000 5 C 4.832092 3.634205 2.439454 1.402042 0.000000 6 C 5.065223 4.157809 2.787634 2.418028 1.410563 7 C 4.273764 3.716579 2.411497 2.792515 2.431468 8 C 2.870897 2.466874 1.388575 2.430437 2.821744 9 H 2.592224 2.762228 2.154184 3.417663 3.906256 10 H 4.938090 4.611546 3.391448 3.878432 3.416183 11 H 6.135709 5.240608 3.871851 3.388538 2.141165 12 C 6.114735 4.806773 3.779196 2.482053 1.465619 13 N 7.226674 5.978771 4.840673 3.658493 2.403049 14 C 8.443407 7.131238 6.094773 4.810136 3.697028 15 C 8.804879 7.434990 6.569861 5.207513 4.347803 16 C 10.145161 8.759550 7.938718 6.561000 5.726165 17 C 11.088270 9.720084 8.807339 7.453633 6.477814 18 C 10.792368 9.477963 8.445657 7.167223 6.043385 19 C 9.553359 8.280017 7.182632 5.962771 4.764048 20 H 9.522796 8.329033 7.151535 6.056677 4.777795 21 H 11.652989 10.365948 9.297915 8.061302 6.895394 22 C 12.536436 11.154020 10.283282 8.914785 7.977119 23 H 13.054656 11.678984 10.795018 9.437212 8.480297 24 H 12.700450 11.295817 10.532463 9.136185 8.330167 25 H 13.134641 11.772348 10.848611 9.508757 8.503471 26 H 10.564118 9.168596 8.463069 7.080115 6.393889 27 H 8.173111 6.800179 6.047039 4.693355 4.043259 28 H 6.224936 4.833189 4.064312 2.656087 2.182272 29 O 4.038462 2.620414 2.392802 1.362388 2.400332 30 H 3.394022 2.040072 2.350823 1.888878 3.182024 31 H 1.091323 2.016640 3.277491 4.342427 5.641946 32 H 1.097441 2.084823 2.720200 4.019086 5.073957 33 H 1.097460 2.084708 2.718791 4.017495 5.071756 6 7 8 9 10 6 C 0.000000 7 C 1.384234 0.000000 8 C 2.421811 1.405564 0.000000 9 H 3.401296 2.162601 1.084540 0.000000 10 H 2.147331 1.085925 2.155560 2.478671 0.000000 11 H 1.084431 2.158394 3.414053 4.309365 2.497613 12 C 2.510351 3.779082 4.287296 5.371827 4.655694 13 N 2.881137 4.264200 5.088141 6.151158 4.929178 14 C 4.285678 5.668735 6.457691 7.529546 6.316028 15 C 5.188550 6.532723 7.140245 8.218737 7.279210 16 C 6.539602 7.898020 8.528240 9.608158 8.612121 17 C 7.119284 8.503126 9.273655 10.351018 9.115844 18 C 6.473930 7.843896 8.745412 9.800009 8.352158 19 C 5.106692 6.468669 7.403289 8.446934 6.968450 20 H 4.859622 6.151772 7.198022 8.193757 6.524166 21 H 7.203117 8.543136 9.515196 10.547448 8.965857 22 C 8.628395 10.012360 10.779245 11.857845 10.612351 23 H 9.091066 10.470040 11.263946 12.337396 11.041678 24 H 9.119787 10.494038 11.149098 12.232784 11.170727 25 H 9.048894 10.424826 11.264793 12.332002 10.958139 26 H 7.308240 8.631656 9.156494 10.227437 9.394588 27 H 5.035978 6.295422 6.737747 7.798108 7.122523 28 H 3.463233 4.612735 4.863172 5.929989 5.571644 29 O 3.672053 4.154749 3.663832 4.544118 5.240626 30 H 4.306768 4.521383 3.734506 4.439427 5.586342 31 H 6.034269 5.330974 3.936412 3.676976 6.025519 32 H 5.128985 4.207490 2.858859 2.386402 4.741357 33 H 5.126249 4.205560 2.857491 2.385885 4.739486 11 12 13 14 15 11 H 0.000000 12 C 2.696076 0.000000 13 N 2.546441 1.283666 0.000000 14 C 3.881826 2.329469 1.405608 0.000000 15 C 4.955202 2.920792 2.481791 1.405604 0.000000 16 C 6.227148 4.281838 3.740954 2.429342 1.393508 17 C 6.641508 5.040785 4.240728 2.836694 2.437499 18 C 5.865831 4.702973 3.690060 2.429514 2.782259 19 C 4.489363 3.516679 2.404993 1.404887 2.412951 20 H 4.117131 3.761140 2.589342 2.144995 3.391484 21 H 6.509538 5.620549 4.549124 3.409543 3.870348 22 C 8.129794 6.531376 5.751024 4.347366 3.824525 23 H 8.560001 7.049671 6.234661 4.862624 4.557734 24 H 8.726186 6.867431 6.255002 4.861672 4.063638 25 H 8.471990 7.092788 6.218853 4.846685 4.353269 26 H 7.083369 4.983654 4.622897 3.409381 2.146102 27 H 4.995782 2.743462 2.738544 2.161028 1.086476 28 H 3.776112 1.095985 2.084993 2.586630 2.693891 29 O 4.536286 2.825427 4.109043 4.964704 5.043329 30 H 5.263202 3.783856 5.066028 5.937850 5.975794 31 H 7.115300 6.817189 7.995398 9.136721 9.381276 32 H 6.159511 6.409247 7.449121 8.714191 9.220750 33 H 6.156632 6.407467 7.450534 8.703272 9.062081 16 17 18 19 20 16 C 0.000000 17 C 1.400577 0.000000 18 C 2.400183 1.402982 0.000000 19 C 2.777999 2.434759 1.390566 0.000000 20 H 3.863938 3.421756 2.160296 1.086021 0.000000 21 H 3.389658 2.156506 1.088122 2.144777 2.482321 22 C 2.537174 1.510861 2.536595 3.820164 4.695444 23 H 3.379817 2.166840 2.734241 4.098006 4.815461 24 H 2.682705 2.166304 3.420044 4.584536 5.539735 25 H 3.113487 2.169153 3.017349 4.276533 5.090028 26 H 1.088166 2.153697 3.389620 3.866011 4.951872 27 H 2.151424 3.416018 3.868304 3.400708 4.291019 28 H 3.974495 4.906533 4.830212 3.857842 4.318240 29 O 6.291555 7.308269 7.240889 6.200238 6.486006 30 H 7.196406 8.241926 8.202394 7.169043 7.436080 31 H 10.680106 11.681087 11.475272 10.288914 10.325800 32 H 10.566596 11.407716 10.992179 9.715028 9.571465 33 H 10.424489 11.390397 11.094846 9.834011 9.796820 21 22 23 24 25 21 H 0.000000 22 C 2.737221 0.000000 23 H 2.556904 1.095856 0.000000 24 H 3.753956 1.095201 1.771806 0.000000 25 H 3.085386 1.098646 1.764565 1.766259 0.000000 26 H 4.293687 2.738004 3.689392 2.459799 3.247930 27 H 4.956369 4.687552 5.491234 4.748885 5.183269 28 H 5.813158 6.322941 6.869385 6.493103 6.980828 29 O 8.193957 8.684993 9.227539 8.749301 9.361141 30 H 9.152738 9.594601 10.136817 9.611841 10.284105 31 H 12.363323 13.091995 13.618760 13.177052 13.728301 32 H 11.785555 12.873262 13.317505 13.100084 13.492523 33 H 11.966527 12.850658 13.425149 13.040479 13.371914 26 27 28 29 30 26 H 0.000000 27 H 2.465058 0.000000 28 H 4.510446 2.304080 0.000000 29 O 6.648903 4.393641 2.428287 0.000000 30 H 7.491272 5.275317 3.390074 0.973823 0.000000 31 H 11.018222 8.687850 6.776565 4.431258 3.613878 32 H 11.070026 8.693036 6.615015 4.568449 4.015638 33 H 10.835960 8.398861 6.613887 4.567010 4.015539 31 32 33 31 H 0.000000 32 H 1.786979 0.000000 33 H 1.787045 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974530 -0.935995 -0.139430 2 8 0 4.582581 -1.208718 -0.195672 3 6 0 3.708334 -0.158391 -0.032059 4 6 0 2.353261 -0.545657 -0.105142 5 6 0 1.336901 0.408786 0.042410 6 6 0 1.701223 1.753335 0.264098 7 6 0 3.032174 2.127412 0.332944 8 6 0 4.050345 1.169752 0.185210 9 1 0 5.090701 1.470939 0.241541 10 1 0 3.300954 3.165681 0.503199 11 1 0 0.903014 2.478812 0.376066 12 6 0 -0.067640 -0.002442 -0.036290 13 7 0 -1.026217 0.843489 0.079167 14 6 0 -2.360095 0.400827 0.055641 15 6 0 -2.796310 -0.808711 0.623495 16 6 0 -4.142693 -1.165053 0.577242 17 6 0 -5.097143 -0.339461 -0.030244 18 6 0 -4.656064 0.871746 -0.584126 19 6 0 -3.318082 1.246394 -0.528299 20 1 0 -2.984033 2.189856 -0.949883 21 1 0 -5.376191 1.535774 -1.057934 22 6 0 -6.559700 -0.717848 -0.051516 23 1 0 -7.041873 -0.402722 -0.983774 24 1 0 -6.695096 -1.799986 0.049035 25 1 0 -7.110092 -0.242919 0.772216 26 1 0 -4.459676 -2.102480 1.029855 27 1 0 -2.083111 -1.455215 1.127289 28 1 0 -0.248560 -1.068994 -0.212129 29 8 0 2.046282 -1.855663 -0.319030 30 1 0 2.891800 -2.333266 -0.392004 31 1 0 6.477284 -1.892947 -0.289320 32 1 0 6.274502 -0.237507 -0.930953 33 1 0 6.258743 -0.522548 0.836635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443249 0.1471673 0.1356932 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8658538728 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000002 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810284584 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0095 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 0.000001526 -0.000000301 0.000002014 2 8 0.000006151 0.000004554 -0.000001461 3 6 -0.000003358 -0.000006555 -0.000000438 4 6 0.000000458 0.000003008 -0.000001064 5 6 0.000003512 0.000013718 -0.000007154 6 6 -0.000003429 -0.000007601 0.000008074 7 6 -0.000004160 0.000004090 -0.000004682 8 6 0.000006606 0.000003204 0.000004016 9 1 -0.000000878 0.000003091 0.000000971 10 1 -0.000000698 0.000002241 0.000003285 11 1 -0.000000273 0.000001814 0.000001789 12 6 0.000002153 -0.000006991 0.000008573 13 7 -0.000001465 0.000000804 -0.000000498 14 6 -0.000000202 0.000001941 0.000001629 15 6 -0.000001566 -0.000000910 -0.000000988 16 6 0.000000218 -0.000000333 0.000000230 17 6 0.000001752 -0.000001667 -0.000000915 18 6 -0.000002776 -0.000002472 0.000001944 19 6 -0.000003208 -0.000001563 -0.000002512 20 1 -0.000002621 -0.000000736 0.000002393 21 1 -0.000002123 -0.000001626 0.000000327 22 6 -0.000001056 -0.000002122 -0.000001188 23 1 -0.000002652 -0.000002683 -0.000000272 24 1 -0.000001428 -0.000003120 -0.000001618 25 1 -0.000002526 -0.000000670 -0.000000678 26 1 0.000000990 -0.000001256 -0.000002648 27 1 0.000002202 -0.000000748 -0.000001049 28 1 0.000000180 -0.000000263 -0.000001480 29 8 0.000001243 -0.000001887 -0.000002126 30 1 0.000000972 -0.000000145 -0.000001937 31 1 0.000002090 0.000001791 -0.000002686 32 1 0.000001297 0.000001354 -0.000000644 33 1 0.000003069 0.000002040 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013718 RMS 0.000003165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008690 RMS 0.000001363 Search for a local minimum. Step number 32 out of a maximum of 167 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -5.75D-08 DEPred=-1.19D-08 R= 4.85D+00 Trust test= 4.85D+00 RLast= 1.18D-02 DXMaxT set to 8.01D-01 ITU= 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 -1 0 ITU= -1 0 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00270 0.00481 0.00904 0.01507 Eigenvalues --- 0.01531 0.01916 0.02349 0.02609 0.02652 Eigenvalues --- 0.02694 0.02762 0.02806 0.02824 0.02832 Eigenvalues --- 0.02838 0.02845 0.02849 0.02853 0.02868 Eigenvalues --- 0.02877 0.02890 0.02911 0.02981 0.04095 Eigenvalues --- 0.05018 0.07030 0.07084 0.10252 0.10632 Eigenvalues --- 0.15643 0.15762 0.15870 0.15933 0.15963 Eigenvalues --- 0.15998 0.16000 0.16005 0.16036 0.16037 Eigenvalues --- 0.16062 0.16089 0.16291 0.16407 0.17760 Eigenvalues --- 0.20934 0.21971 0.22173 0.22722 0.22943 Eigenvalues --- 0.23353 0.24486 0.24866 0.25002 0.25045 Eigenvalues --- 0.25318 0.25432 0.26867 0.31309 0.31598 Eigenvalues --- 0.32033 0.32134 0.32175 0.32261 0.32292 Eigenvalues --- 0.32407 0.33186 0.33201 0.33217 0.33301 Eigenvalues --- 0.33310 0.33352 0.33491 0.34218 0.42218 Eigenvalues --- 0.44067 0.49226 0.49889 0.50285 0.50558 Eigenvalues --- 0.51133 0.51990 0.52693 0.53710 0.54282 Eigenvalues --- 0.55660 0.56180 0.56361 0.56537 0.57815 Eigenvalues --- 0.58332 0.60683 0.82184 Eigenvalue 1 is 8.62D-05 Eigenvector: D62 D60 D65 D61 D63 1 0.41584 0.41034 0.40876 0.40865 0.40325 D64 D59 D58 D55 D53 1 0.40156 0.00936 0.00902 -0.00888 -0.00851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.68582055D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12313 -0.02652 -0.21402 0.27959 -0.16219 Iteration 1 RMS(Cart)= 0.00017256 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00000 -0.00001 0.00000 0.00000 2.68252 R2 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R3 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R4 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 R5 2.60087 0.00000 -0.00001 0.00000 -0.00001 2.60086 R6 2.66682 0.00000 -0.00001 0.00000 -0.00001 2.66681 R7 2.62403 0.00000 0.00000 0.00000 0.00001 2.62404 R8 2.64948 0.00000 0.00000 0.00000 0.00001 2.64948 R9 2.57454 0.00000 0.00000 0.00000 0.00000 2.57454 R10 2.66558 -0.00001 -0.00001 -0.00001 -0.00002 2.66556 R11 2.76962 0.00001 0.00001 0.00001 0.00002 2.76964 R12 2.61582 0.00000 0.00001 0.00001 0.00001 2.61584 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.65613 0.00000 -0.00001 0.00000 -0.00001 2.65612 R15 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04949 R17 2.42578 0.00000 0.00000 0.00000 0.00000 2.42578 R18 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R19 2.65621 0.00000 0.00000 0.00000 0.00000 2.65621 R20 2.65621 0.00000 -0.00001 0.00000 0.00000 2.65620 R21 2.65485 0.00000 0.00000 0.00000 0.00000 2.65485 R22 2.63335 0.00000 0.00001 0.00000 0.00001 2.63335 R23 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R24 2.64671 0.00000 -0.00001 0.00000 -0.00001 2.64670 R25 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R26 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R27 2.85511 0.00000 0.00000 0.00000 0.00000 2.85511 R28 2.62779 0.00000 0.00000 0.00000 0.00000 2.62779 R29 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R30 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R31 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R32 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R33 2.07614 0.00000 0.00000 0.00000 -0.00001 2.07614 R34 1.84026 0.00000 0.00000 0.00000 0.00000 1.84026 A1 1.85232 0.00000 -0.00001 0.00003 0.00002 1.85234 A2 1.94092 0.00000 0.00001 -0.00001 0.00000 1.94092 A3 1.94073 0.00000 0.00000 -0.00001 -0.00001 1.94072 A4 1.91041 0.00000 0.00000 0.00000 0.00000 1.91041 A5 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A6 1.90805 0.00000 0.00000 -0.00001 -0.00001 1.90805 A7 2.06183 0.00000 -0.00001 0.00001 0.00000 2.06183 A8 1.97616 0.00000 0.00000 0.00002 0.00002 1.97618 A9 2.20443 0.00000 0.00000 -0.00001 -0.00001 2.20441 A10 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A11 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A12 2.08100 0.00000 0.00000 0.00000 0.00000 2.08101 A13 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A14 2.06940 0.00000 0.00001 0.00000 0.00001 2.06941 A15 2.09214 0.00000 -0.00001 0.00000 -0.00001 2.09213 A16 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A17 2.11035 0.00000 0.00000 0.00000 0.00000 2.11034 A18 2.05308 0.00000 0.00001 0.00000 0.00001 2.05309 A19 2.11976 0.00000 0.00000 0.00000 -0.00001 2.11976 A20 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A21 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A22 2.08130 0.00000 0.00000 0.00000 0.00000 2.08131 A23 2.08255 0.00000 0.00000 0.00000 0.00000 2.08256 A24 2.10600 0.00000 0.00000 0.00000 -0.00001 2.10599 A25 2.09463 0.00000 0.00000 0.00000 0.00001 2.09463 A26 2.12457 0.00000 0.00000 0.00000 -0.00001 2.12456 A27 2.02624 0.00000 0.00000 0.00000 0.00000 2.02624 A28 2.13230 0.00000 0.00000 0.00001 0.00001 2.13230 A29 2.09394 0.00000 -0.00001 -0.00001 -0.00001 2.09392 A30 2.16366 0.00000 0.00000 -0.00001 0.00000 2.16366 A31 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 A32 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A35 2.09147 0.00000 -0.00001 0.00000 -0.00001 2.09146 A36 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A37 2.08052 0.00000 0.00000 0.00000 -0.00001 2.08051 A38 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A39 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 A40 2.11549 0.00000 0.00001 0.00000 0.00001 2.11550 A41 2.11179 0.00000 -0.00001 0.00000 0.00000 2.11179 A42 2.11676 0.00000 0.00000 0.00000 0.00000 2.11676 A43 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A44 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A45 2.10672 0.00000 0.00000 0.00000 0.00000 2.10673 A46 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 A47 2.11114 0.00000 0.00000 0.00000 -0.00001 2.11113 A48 1.94538 0.00000 -0.00001 0.00001 0.00000 1.94538 A49 1.94533 0.00000 0.00000 0.00000 0.00000 1.94533 A50 1.94565 0.00000 0.00001 -0.00001 0.00000 1.94565 A51 1.88372 0.00000 0.00000 0.00000 0.00000 1.88372 A52 1.86827 0.00000 -0.00001 0.00000 -0.00001 1.86826 A53 1.87167 0.00000 0.00001 0.00000 0.00001 1.87169 A54 1.86263 0.00000 0.00000 0.00000 0.00000 1.86264 D1 3.14002 0.00000 -0.00001 0.00002 0.00001 3.14003 D2 -1.06695 0.00000 -0.00001 0.00003 0.00002 -1.06693 D3 1.06380 0.00000 0.00000 0.00001 0.00001 1.06381 D4 -3.14045 0.00000 -0.00003 -0.00003 -0.00006 -3.14051 D5 0.00170 0.00000 -0.00001 -0.00003 -0.00004 0.00166 D6 3.14113 0.00000 0.00001 0.00000 0.00001 3.14115 D7 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D8 -0.00098 0.00000 -0.00001 0.00000 -0.00001 -0.00099 D9 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D10 -3.14148 0.00000 -0.00001 0.00000 -0.00001 -3.14149 D11 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00016 D12 0.00070 0.00000 0.00001 0.00000 0.00001 0.00072 D13 -3.14117 0.00000 0.00002 0.00001 0.00003 -3.14114 D14 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D15 3.14054 0.00000 0.00001 0.00000 0.00001 3.14055 D16 3.14013 0.00000 -0.00001 0.00000 -0.00001 3.14012 D17 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D18 -0.00260 0.00000 -0.00008 0.00000 -0.00008 -0.00268 D19 3.14012 0.00000 -0.00007 0.00000 -0.00007 3.14005 D20 0.00191 0.00000 0.00001 0.00000 0.00001 0.00192 D21 -3.14158 0.00000 0.00001 0.00001 0.00001 -3.14157 D22 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D23 0.00075 0.00000 0.00000 0.00001 0.00000 0.00076 D24 -3.12817 0.00000 0.00003 0.00000 0.00003 -3.12814 D25 -0.00015 0.00000 0.00002 0.00000 0.00003 -0.00012 D26 0.01266 0.00000 0.00004 0.00000 0.00004 0.01271 D27 3.14069 0.00000 0.00004 0.00000 0.00004 3.14073 D28 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D29 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D30 3.14135 0.00000 0.00000 0.00000 -0.00001 3.14135 D31 0.00107 0.00000 -0.00001 -0.00001 -0.00001 0.00105 D32 0.00088 0.00000 -0.00001 0.00000 -0.00001 0.00087 D33 -3.14044 0.00000 -0.00002 -0.00001 -0.00003 -3.14046 D34 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D35 -0.00013 0.00000 -0.00001 -0.00001 -0.00002 -0.00015 D36 -3.09363 0.00000 0.00000 0.00000 0.00000 -3.09363 D37 0.06236 0.00000 0.00001 -0.00001 0.00000 0.06236 D38 0.63558 0.00000 0.00002 0.00003 0.00005 0.63562 D39 -2.54913 0.00000 0.00002 0.00003 0.00005 -2.54908 D40 3.12255 0.00000 0.00001 0.00000 0.00001 3.12256 D41 0.01270 0.00000 0.00002 0.00001 0.00003 0.01273 D42 0.02432 0.00000 0.00001 0.00000 0.00001 0.02433 D43 -3.08553 0.00000 0.00002 0.00001 0.00003 -3.08550 D44 -3.14042 0.00000 -0.00001 -0.00001 -0.00001 -3.14043 D45 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D46 -0.03943 0.00000 -0.00001 0.00000 -0.00001 -0.03945 D47 3.12112 0.00000 0.00000 0.00000 -0.00001 3.12112 D48 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D49 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D50 3.11005 0.00000 -0.00001 -0.00001 -0.00001 3.11003 D51 -0.02369 0.00000 -0.00001 -0.00001 -0.00002 -0.02371 D52 -0.01007 0.00000 -0.00001 0.00000 -0.00001 -0.01008 D53 -3.11891 0.00000 -0.00004 -0.00002 -0.00006 -3.11897 D54 3.12366 0.00000 -0.00001 0.00000 -0.00001 3.12365 D55 0.01482 0.00000 -0.00004 -0.00001 -0.00006 0.01476 D56 -0.00516 0.00000 0.00001 0.00000 0.00002 -0.00515 D57 -3.13598 0.00000 0.00002 0.00000 0.00002 -3.13596 D58 3.10375 0.00000 0.00005 0.00001 0.00006 3.10381 D59 -0.02707 0.00000 0.00005 0.00002 0.00007 -0.02700 D60 -2.52359 0.00000 0.00054 0.00001 0.00055 -2.52304 D61 -0.41766 0.00000 0.00053 0.00001 0.00054 -0.41712 D62 1.67312 0.00000 0.00055 0.00001 0.00055 1.67367 D63 0.65181 0.00000 0.00051 -0.00001 0.00050 0.65231 D64 2.75775 0.00000 0.00050 0.00000 0.00049 2.75824 D65 -1.43467 0.00000 0.00052 -0.00001 0.00051 -1.43416 D66 0.03039 0.00000 0.00000 0.00000 0.00000 0.03039 D67 -3.13066 0.00000 -0.00001 0.00000 -0.00001 -3.13067 D68 -3.12197 0.00000 -0.00001 0.00000 -0.00001 -3.12198 D69 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.039230D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3763 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4112 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3886 -DE/DX = 0.0 ! ! R8 R(4,5) 1.402 -DE/DX = 0.0 ! ! R9 R(4,29) 1.3624 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4106 -DE/DX = 0.0 ! ! R11 R(5,12) 1.4656 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3842 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4056 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! R17 R(12,13) 1.2837 -DE/DX = 0.0 ! ! R18 R(12,28) 1.096 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4056 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4056 -DE/DX = 0.0 ! ! R21 R(14,19) 1.4049 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3935 -DE/DX = 0.0 ! ! R23 R(15,27) 1.0865 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4006 -DE/DX = 0.0 ! ! R25 R(16,26) 1.0882 -DE/DX = 0.0 ! ! R26 R(17,18) 1.403 -DE/DX = 0.0 ! ! R27 R(17,22) 1.5109 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R29 R(18,21) 1.0881 -DE/DX = 0.0 ! ! R30 R(19,20) 1.086 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0959 -DE/DX = 0.0 ! ! R32 R(22,24) 1.0952 -DE/DX = 0.0 ! ! R33 R(22,25) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,30) 0.9738 -DE/DX = 0.0 ! ! A1 A(2,1,31) 106.1304 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.2065 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.1959 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.4583 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.4628 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.3233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1341 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.2258 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.3044 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.4697 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.2525 -DE/DX = 0.0 ! ! A12 A(3,4,29) 119.2327 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.5147 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.568 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.8708 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.5612 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9139 -DE/DX = 0.0 ! ! A18 A(5,6,11) 117.6326 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.4534 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4742 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.2759 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2499 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3215 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.6651 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0134 -DE/DX = 0.0 ! ! A26 A(5,12,13) 121.7286 -DE/DX = 0.0 ! ! A27 A(5,12,28) 116.0949 -DE/DX = 0.0 ! ! A28 A(13,12,28) 122.1718 -DE/DX = 0.0 ! ! A29 A(12,13,14) 119.9736 -DE/DX = 0.0 ! ! A30 A(13,14,15) 123.9686 -DE/DX = 0.0 ! ! A31 A(13,14,19) 117.6784 -DE/DX = 0.0 ! ! A32 A(15,14,19) 118.3086 -DE/DX = 0.0 ! ! A33 A(14,15,16) 120.4298 -DE/DX = 0.0 ! ! A34 A(14,15,27) 119.713 -DE/DX = 0.0 ! ! A35 A(16,15,27) 119.8323 -DE/DX = 0.0 ! ! A36 A(15,16,17) 121.4721 -DE/DX = 0.0 ! ! A37 A(15,16,26) 119.205 -DE/DX = 0.0 ! ! A38 A(17,16,26) 119.3213 -DE/DX = 0.0 ! ! A39 A(16,17,18) 117.7673 -DE/DX = 0.0 ! ! A40 A(16,17,22) 121.2089 -DE/DX = 0.0 ! ! A41 A(18,17,22) 120.9967 -DE/DX = 0.0 ! ! A42 A(17,18,19) 121.2815 -DE/DX = 0.0 ! ! A43 A(17,18,21) 119.3851 -DE/DX = 0.0 ! ! A44 A(19,18,21) 119.3306 -DE/DX = 0.0 ! ! A45 A(14,19,18) 120.7064 -DE/DX = 0.0 ! ! A46 A(14,19,20) 118.3253 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.9592 -DE/DX = 0.0 ! ! A48 A(17,22,23) 111.4623 -DE/DX = 0.0 ! ! A49 A(17,22,24) 111.4592 -DE/DX = 0.0 ! ! A50 A(17,22,25) 111.4775 -DE/DX = 0.0 ! ! A51 A(23,22,24) 107.9292 -DE/DX = 0.0 ! ! A52 A(23,22,25) 107.0438 -DE/DX = 0.0 ! ! A53 A(24,22,25) 107.239 -DE/DX = 0.0 ! ! A54 A(4,29,30) 106.721 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 179.9097 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.1319 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 60.9515 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9346 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0971 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9737 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0382 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.056 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) -179.9915 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9935 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0094 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0404 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9756 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0182 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.9398 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.9164 -DE/DX = 0.0 ! ! D17 D(29,4,5,12) -0.1255 -DE/DX = 0.0 ! ! D18 D(3,4,29,30) -0.149 -DE/DX = 0.0 ! ! D19 D(5,4,29,30) 179.9157 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.1094 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) -179.9994 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -179.848 -DE/DX = 0.0 ! ! D23 D(12,5,6,11) 0.0432 -DE/DX = 0.0 ! ! D24 D(4,5,12,13) -179.2311 -DE/DX = 0.0 ! ! D25 D(4,5,12,28) -0.0084 -DE/DX = 0.0 ! ! D26 D(6,5,12,13) 0.7256 -DE/DX = 0.0 ! ! D27 D(6,5,12,28) 179.9484 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.1267 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 179.948 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) 179.9863 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.061 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0504 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.9337 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.9764 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.0077 -DE/DX = 0.0 ! ! D36 D(5,12,13,14) -177.2517 -DE/DX = 0.0 ! ! D37 D(28,12,13,14) 3.5729 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 36.4158 -DE/DX = 0.0 ! ! D39 D(12,13,14,19) -146.0543 -DE/DX = 0.0 ! ! D40 D(13,14,15,16) 178.9089 -DE/DX = 0.0 ! ! D41 D(13,14,15,27) 0.7275 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) 1.3935 -DE/DX = 0.0 ! ! D43 D(19,14,15,27) -176.7879 -DE/DX = 0.0 ! ! D44 D(13,14,19,18) -179.9326 -DE/DX = 0.0 ! ! D45 D(13,14,19,20) 1.1538 -DE/DX = 0.0 ! ! D46 D(15,14,19,18) -2.2594 -DE/DX = 0.0 ! ! D47 D(15,14,19,20) 178.8271 -DE/DX = 0.0 ! ! D48 D(14,15,16,17) 0.0134 -DE/DX = 0.0 ! ! D49 D(14,15,16,26) -179.5365 -DE/DX = 0.0 ! ! D50 D(27,15,16,17) 178.1926 -DE/DX = 0.0 ! ! D51 D(27,15,16,26) -1.3573 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.5769 -DE/DX = 0.0 ! ! D53 D(15,16,17,22) -178.7003 -DE/DX = 0.0 ! ! D54 D(26,16,17,18) 178.9725 -DE/DX = 0.0 ! ! D55 D(26,16,17,22) 0.849 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.2959 -DE/DX = 0.0 ! ! D57 D(16,17,18,21) -179.6784 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 177.8317 -DE/DX = 0.0 ! ! D59 D(22,17,18,21) -1.5508 -DE/DX = 0.0 ! ! D60 D(16,17,22,23) -144.591 -DE/DX = 0.0 ! ! D61 D(16,17,22,24) -23.9299 -DE/DX = 0.0 ! ! D62 D(16,17,22,25) 95.8625 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 37.3461 -DE/DX = 0.0 ! ! D64 D(18,17,22,24) 158.0072 -DE/DX = 0.0 ! ! D65 D(18,17,22,25) -82.2004 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) 1.7415 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -179.3738 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) -178.8756 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) 0.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232192 0.610017 -0.234821 2 8 0 0.063528 -0.212206 0.883911 3 6 0 1.149315 0.117559 1.662747 4 6 0 1.348522 -0.767903 2.743401 5 6 0 2.414898 -0.569556 3.631783 6 6 0 3.275280 0.527703 3.418582 7 6 0 3.073658 1.393901 2.357850 8 6 0 2.004492 1.194003 1.467606 9 1 0 1.854115 1.876675 0.638406 10 1 0 3.741955 2.235874 2.203923 11 1 0 4.095017 0.666774 4.114772 12 6 0 2.613206 -1.493540 4.752036 13 7 0 3.568693 -1.337350 5.594917 14 6 0 3.759941 -2.277834 6.621878 15 6 0 3.556330 -3.660163 6.468802 16 6 0 3.790254 -4.530030 7.532040 17 6 0 4.231204 -4.062010 8.776282 18 6 0 4.443760 -2.682462 8.917788 19 6 0 4.230934 -1.806738 7.858786 20 1 0 4.406784 -0.740958 7.971177 21 1 0 4.791416 -2.290881 9.871628 22 6 0 4.510793 -5.013314 9.916262 23 1 0 4.237115 -4.573391 10.881905 24 1 0 3.954166 -5.949626 9.802455 25 1 0 5.576903 -5.272943 9.971255 26 1 0 3.633457 -5.597329 7.389233 27 1 0 3.242877 -4.055001 5.506367 28 1 0 1.891527 -2.314350 4.833484 29 8 0 0.494299 -1.815904 2.911016 30 1 0 -0.160920 -1.760956 2.192685 31 1 0 -1.115473 0.175152 -0.705664 32 1 0 -0.452898 1.639083 0.076126 33 1 0 0.598280 0.617629 -0.952232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419529 0.000000 3 C 2.398299 1.376322 0.000000 4 C 3.642407 2.327598 1.411219 0.000000 5 C 4.832092 3.634205 2.439454 1.402042 0.000000 6 C 5.065223 4.157809 2.787634 2.418028 1.410563 7 C 4.273764 3.716579 2.411497 2.792515 2.431468 8 C 2.870897 2.466874 1.388575 2.430437 2.821744 9 H 2.592224 2.762228 2.154184 3.417663 3.906256 10 H 4.938090 4.611546 3.391448 3.878432 3.416183 11 H 6.135709 5.240608 3.871851 3.388538 2.141165 12 C 6.114735 4.806773 3.779196 2.482053 1.465619 13 N 7.226674 5.978771 4.840673 3.658493 2.403049 14 C 8.443407 7.131238 6.094773 4.810136 3.697028 15 C 8.804879 7.434990 6.569861 5.207513 4.347803 16 C 10.145161 8.759550 7.938718 6.561000 5.726165 17 C 11.088270 9.720084 8.807339 7.453633 6.477814 18 C 10.792368 9.477963 8.445657 7.167223 6.043385 19 C 9.553359 8.280017 7.182632 5.962771 4.764048 20 H 9.522796 8.329033 7.151535 6.056677 4.777795 21 H 11.652989 10.365948 9.297915 8.061302 6.895394 22 C 12.536436 11.154020 10.283282 8.914785 7.977119 23 H 13.054656 11.678984 10.795018 9.437212 8.480297 24 H 12.700450 11.295817 10.532463 9.136185 8.330167 25 H 13.134641 11.772348 10.848611 9.508757 8.503471 26 H 10.564118 9.168596 8.463069 7.080115 6.393889 27 H 8.173111 6.800179 6.047039 4.693355 4.043259 28 H 6.224936 4.833189 4.064312 2.656087 2.182272 29 O 4.038462 2.620414 2.392802 1.362388 2.400332 30 H 3.394022 2.040072 2.350823 1.888878 3.182024 31 H 1.091323 2.016640 3.277491 4.342427 5.641946 32 H 1.097441 2.084823 2.720200 4.019086 5.073957 33 H 1.097460 2.084708 2.718791 4.017495 5.071756 6 7 8 9 10 6 C 0.000000 7 C 1.384234 0.000000 8 C 2.421811 1.405564 0.000000 9 H 3.401296 2.162601 1.084540 0.000000 10 H 2.147331 1.085925 2.155560 2.478671 0.000000 11 H 1.084431 2.158394 3.414053 4.309365 2.497613 12 C 2.510351 3.779082 4.287296 5.371827 4.655694 13 N 2.881137 4.264200 5.088141 6.151158 4.929178 14 C 4.285678 5.668735 6.457691 7.529546 6.316028 15 C 5.188550 6.532723 7.140245 8.218737 7.279210 16 C 6.539602 7.898020 8.528240 9.608158 8.612121 17 C 7.119284 8.503126 9.273655 10.351018 9.115844 18 C 6.473930 7.843896 8.745412 9.800009 8.352158 19 C 5.106692 6.468669 7.403289 8.446934 6.968450 20 H 4.859622 6.151772 7.198022 8.193757 6.524166 21 H 7.203117 8.543136 9.515196 10.547448 8.965857 22 C 8.628395 10.012360 10.779245 11.857845 10.612351 23 H 9.091066 10.470040 11.263946 12.337396 11.041678 24 H 9.119787 10.494038 11.149098 12.232784 11.170727 25 H 9.048894 10.424826 11.264793 12.332002 10.958139 26 H 7.308240 8.631656 9.156494 10.227437 9.394588 27 H 5.035978 6.295422 6.737747 7.798108 7.122523 28 H 3.463233 4.612735 4.863172 5.929989 5.571644 29 O 3.672053 4.154749 3.663832 4.544118 5.240626 30 H 4.306768 4.521383 3.734506 4.439427 5.586342 31 H 6.034269 5.330974 3.936412 3.676976 6.025519 32 H 5.128985 4.207490 2.858859 2.386402 4.741357 33 H 5.126249 4.205560 2.857491 2.385885 4.739486 11 12 13 14 15 11 H 0.000000 12 C 2.696076 0.000000 13 N 2.546441 1.283666 0.000000 14 C 3.881826 2.329469 1.405608 0.000000 15 C 4.955202 2.920792 2.481791 1.405604 0.000000 16 C 6.227148 4.281838 3.740954 2.429342 1.393508 17 C 6.641508 5.040785 4.240728 2.836694 2.437499 18 C 5.865831 4.702973 3.690060 2.429514 2.782259 19 C 4.489363 3.516679 2.404993 1.404887 2.412951 20 H 4.117131 3.761140 2.589342 2.144995 3.391484 21 H 6.509538 5.620549 4.549124 3.409543 3.870348 22 C 8.129794 6.531376 5.751024 4.347366 3.824525 23 H 8.560001 7.049671 6.234661 4.862624 4.557734 24 H 8.726186 6.867431 6.255002 4.861672 4.063638 25 H 8.471990 7.092788 6.218853 4.846685 4.353269 26 H 7.083369 4.983654 4.622897 3.409381 2.146102 27 H 4.995782 2.743462 2.738544 2.161028 1.086476 28 H 3.776112 1.095985 2.084993 2.586630 2.693891 29 O 4.536286 2.825427 4.109043 4.964704 5.043329 30 H 5.263202 3.783856 5.066028 5.937850 5.975794 31 H 7.115300 6.817189 7.995398 9.136721 9.381276 32 H 6.159511 6.409247 7.449121 8.714191 9.220750 33 H 6.156632 6.407467 7.450534 8.703272 9.062081 16 17 18 19 20 16 C 0.000000 17 C 1.400577 0.000000 18 C 2.400183 1.402982 0.000000 19 C 2.777999 2.434759 1.390566 0.000000 20 H 3.863938 3.421756 2.160296 1.086021 0.000000 21 H 3.389658 2.156506 1.088122 2.144777 2.482321 22 C 2.537174 1.510861 2.536595 3.820164 4.695444 23 H 3.379817 2.166840 2.734241 4.098006 4.815461 24 H 2.682705 2.166304 3.420044 4.584536 5.539735 25 H 3.113487 2.169153 3.017349 4.276533 5.090028 26 H 1.088166 2.153697 3.389620 3.866011 4.951872 27 H 2.151424 3.416018 3.868304 3.400708 4.291019 28 H 3.974495 4.906533 4.830212 3.857842 4.318240 29 O 6.291555 7.308269 7.240889 6.200238 6.486006 30 H 7.196406 8.241926 8.202394 7.169043 7.436080 31 H 10.680106 11.681087 11.475272 10.288914 10.325800 32 H 10.566596 11.407716 10.992179 9.715028 9.571465 33 H 10.424489 11.390397 11.094846 9.834011 9.796820 21 22 23 24 25 21 H 0.000000 22 C 2.737221 0.000000 23 H 2.556904 1.095856 0.000000 24 H 3.753956 1.095201 1.771806 0.000000 25 H 3.085386 1.098646 1.764565 1.766259 0.000000 26 H 4.293687 2.738004 3.689392 2.459799 3.247930 27 H 4.956369 4.687552 5.491234 4.748885 5.183269 28 H 5.813158 6.322941 6.869385 6.493103 6.980828 29 O 8.193957 8.684993 9.227539 8.749301 9.361141 30 H 9.152738 9.594601 10.136817 9.611841 10.284105 31 H 12.363323 13.091995 13.618760 13.177052 13.728301 32 H 11.785555 12.873262 13.317505 13.100084 13.492523 33 H 11.966527 12.850658 13.425149 13.040479 13.371914 26 27 28 29 30 26 H 0.000000 27 H 2.465058 0.000000 28 H 4.510446 2.304080 0.000000 29 O 6.648903 4.393641 2.428287 0.000000 30 H 7.491272 5.275317 3.390074 0.973823 0.000000 31 H 11.018222 8.687850 6.776565 4.431258 3.613878 32 H 11.070026 8.693036 6.615015 4.568449 4.015638 33 H 10.835960 8.398861 6.613887 4.567010 4.015539 31 32 33 31 H 0.000000 32 H 1.786979 0.000000 33 H 1.787045 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974530 -0.935995 -0.139430 2 8 0 4.582581 -1.208718 -0.195672 3 6 0 3.708334 -0.158391 -0.032059 4 6 0 2.353261 -0.545657 -0.105142 5 6 0 1.336901 0.408786 0.042410 6 6 0 1.701223 1.753335 0.264098 7 6 0 3.032174 2.127412 0.332944 8 6 0 4.050345 1.169752 0.185210 9 1 0 5.090701 1.470939 0.241541 10 1 0 3.300954 3.165681 0.503199 11 1 0 0.903014 2.478812 0.376066 12 6 0 -0.067640 -0.002442 -0.036290 13 7 0 -1.026217 0.843489 0.079167 14 6 0 -2.360095 0.400827 0.055641 15 6 0 -2.796310 -0.808711 0.623495 16 6 0 -4.142693 -1.165053 0.577242 17 6 0 -5.097143 -0.339461 -0.030244 18 6 0 -4.656064 0.871746 -0.584126 19 6 0 -3.318082 1.246394 -0.528299 20 1 0 -2.984033 2.189856 -0.949883 21 1 0 -5.376191 1.535774 -1.057934 22 6 0 -6.559700 -0.717848 -0.051516 23 1 0 -7.041873 -0.402722 -0.983774 24 1 0 -6.695096 -1.799986 0.049035 25 1 0 -7.110092 -0.242919 0.772216 26 1 0 -4.459676 -2.102480 1.029855 27 1 0 -2.083111 -1.455215 1.127289 28 1 0 -0.248560 -1.068994 -0.212129 29 8 0 2.046282 -1.855663 -0.319030 30 1 0 2.891800 -2.333266 -0.392004 31 1 0 6.477284 -1.892947 -0.289320 32 1 0 6.274502 -0.237507 -0.930953 33 1 0 6.258743 -0.522548 0.836635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443249 0.1471673 0.1356932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19620 -19.17999 -14.32021 -10.25509 -10.25297 Alpha occ. eigenvalues -- -10.25156 -10.22306 -10.20698 -10.19691 -10.19258 Alpha occ. eigenvalues -- -10.18679 -10.18676 -10.18259 -10.17893 -10.17838 Alpha occ. eigenvalues -- -10.17758 -10.17746 -10.17525 -1.08636 -1.05433 Alpha occ. eigenvalues -- -0.92154 -0.85245 -0.83621 -0.77331 -0.75603 Alpha occ. eigenvalues -- -0.74461 -0.73365 -0.70495 -0.68126 -0.63642 Alpha occ. eigenvalues -- -0.61293 -0.60102 -0.58161 -0.55754 -0.55008 Alpha occ. eigenvalues -- -0.51636 -0.51267 -0.48293 -0.48273 -0.46193 Alpha occ. eigenvalues -- -0.45659 -0.45189 -0.43970 -0.43336 -0.41820 Alpha occ. eigenvalues -- -0.41494 -0.41016 -0.40756 -0.39715 -0.38207 Alpha occ. eigenvalues -- -0.38066 -0.36489 -0.35041 -0.34970 -0.34533 Alpha occ. eigenvalues -- -0.34420 -0.33449 -0.32908 -0.30790 -0.26294 Alpha occ. eigenvalues -- -0.24039 -0.23728 -0.21371 -0.20163 Alpha virt. eigenvalues -- -0.04767 0.00967 0.01497 0.02237 0.06528 Alpha virt. eigenvalues -- 0.06984 0.08929 0.10795 0.12011 0.12982 Alpha virt. eigenvalues -- 0.13436 0.14242 0.14546 0.15519 0.15682 Alpha virt. eigenvalues -- 0.16714 0.17903 0.18026 0.18466 0.19161 Alpha virt. eigenvalues -- 0.19416 0.21018 0.21496 0.21698 0.24000 Alpha virt. eigenvalues -- 0.26131 0.26440 0.29001 0.31404 0.31833 Alpha virt. eigenvalues -- 0.33954 0.34321 0.34871 0.36079 0.38042 Alpha virt. eigenvalues -- 0.39018 0.45274 0.48865 0.49371 0.50161 Alpha virt. eigenvalues -- 0.50534 0.50849 0.51853 0.52264 0.53161 Alpha virt. eigenvalues -- 0.54213 0.54972 0.55744 0.56490 0.57180 Alpha virt. eigenvalues -- 0.58409 0.58618 0.59229 0.60531 0.60539 Alpha virt. eigenvalues -- 0.60957 0.61412 0.61509 0.62158 0.63481 Alpha virt. eigenvalues -- 0.63757 0.64116 0.65361 0.67048 0.67246 Alpha virt. eigenvalues -- 0.67601 0.70160 0.71021 0.71992 0.73854 Alpha virt. eigenvalues -- 0.74158 0.74727 0.75793 0.79150 0.79473 Alpha virt. eigenvalues -- 0.81239 0.81499 0.82712 0.83335 0.84547 Alpha virt. eigenvalues -- 0.84846 0.85174 0.86157 0.87309 0.87637 Alpha virt. eigenvalues -- 0.88122 0.89326 0.90712 0.91148 0.91703 Alpha virt. eigenvalues -- 0.92455 0.93180 0.94139 0.96207 0.96409 Alpha virt. eigenvalues -- 0.97487 0.98601 1.00931 1.01584 1.01889 Alpha virt. eigenvalues -- 1.04229 1.05314 1.05542 1.07344 1.09577 Alpha virt. eigenvalues -- 1.11105 1.12575 1.14411 1.15505 1.18794 Alpha virt. eigenvalues -- 1.20158 1.21050 1.23295 1.23967 1.26079 Alpha virt. eigenvalues -- 1.27363 1.28902 1.32191 1.32686 1.33641 Alpha virt. eigenvalues -- 1.36173 1.38774 1.40088 1.40628 1.40738 Alpha virt. eigenvalues -- 1.44423 1.45181 1.46674 1.47005 1.47275 Alpha virt. eigenvalues -- 1.47548 1.48953 1.50600 1.50942 1.52763 Alpha virt. eigenvalues -- 1.53724 1.62624 1.66317 1.68184 1.71998 Alpha virt. eigenvalues -- 1.75395 1.76004 1.77412 1.79139 1.80725 Alpha virt. eigenvalues -- 1.81776 1.82528 1.84522 1.84669 1.85727 Alpha virt. eigenvalues -- 1.88860 1.89578 1.91881 1.92508 1.93142 Alpha virt. eigenvalues -- 1.94575 1.94804 1.97054 1.98216 1.99251 Alpha virt. eigenvalues -- 2.01249 2.02191 2.03920 2.06523 2.07456 Alpha virt. eigenvalues -- 2.09174 2.10908 2.12807 2.14800 2.15208 Alpha virt. eigenvalues -- 2.16562 2.19868 2.21128 2.22288 2.22704 Alpha virt. eigenvalues -- 2.23872 2.26107 2.26519 2.30148 2.31916 Alpha virt. eigenvalues -- 2.32279 2.32671 2.33523 2.35578 2.36048 Alpha virt. eigenvalues -- 2.36672 2.39630 2.43662 2.45995 2.46828 Alpha virt. eigenvalues -- 2.48632 2.49897 2.54939 2.59659 2.61204 Alpha virt. eigenvalues -- 2.61852 2.63586 2.65242 2.66433 2.67788 Alpha virt. eigenvalues -- 2.68889 2.69522 2.76183 2.77224 2.79586 Alpha virt. eigenvalues -- 2.82366 2.82862 2.84895 2.86280 2.91670 Alpha virt. eigenvalues -- 2.95866 2.98652 3.04602 3.11117 3.21268 Alpha virt. eigenvalues -- 3.28786 3.43360 3.44999 3.95771 4.06680 Alpha virt. eigenvalues -- 4.09227 4.10221 4.12317 4.13227 4.15859 Alpha virt. eigenvalues -- 4.19783 4.20543 4.25125 4.27424 4.33229 Alpha virt. eigenvalues -- 4.34403 4.41713 4.46746 4.56535 4.73997 Alpha virt. eigenvalues -- 4.95724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884142 0.246673 -0.040168 0.004245 -0.000088 0.000001 2 O 0.246673 8.268414 0.237997 -0.046654 0.003309 0.000272 3 C -0.040168 0.237997 4.797179 0.394794 -0.034025 -0.054082 4 C 0.004245 -0.046654 0.394794 4.815741 0.499077 -0.043192 5 C -0.000088 0.003309 -0.034025 0.499077 4.892303 0.509840 6 C 0.000001 0.000272 -0.054082 -0.043192 0.509840 5.014313 7 C 0.000166 0.003475 0.009087 -0.049556 -0.013165 0.508087 8 C -0.004429 -0.067020 0.459870 -0.034191 -0.039424 -0.028582 9 H 0.006009 -0.007055 -0.044849 0.002979 0.000728 0.003992 10 H -0.000008 -0.000045 0.003294 0.000953 0.003035 -0.036036 11 H 0.000000 0.000002 0.000089 0.006503 -0.037131 0.355689 12 C 0.000002 -0.000063 0.011396 -0.042646 0.303064 -0.063921 13 N 0.000000 0.000000 -0.000178 0.003298 -0.057937 -0.002575 14 C 0.000000 0.000000 0.000003 -0.000136 0.004640 0.000446 15 C 0.000000 0.000000 0.000000 -0.000023 0.000547 0.000036 16 C 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000001 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 19 C 0.000000 0.000000 0.000000 0.000004 -0.000429 -0.000002 20 H 0.000000 0.000000 0.000000 0.000000 -0.000077 0.000005 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000004 -0.000347 0.000011 28 H 0.000000 0.000005 0.000257 -0.011139 -0.063326 0.008125 29 O 0.000315 -0.012857 -0.073976 0.308993 -0.064770 0.004188 30 H -0.001436 0.032009 -0.015254 -0.035748 0.004956 -0.000050 31 H 0.385764 -0.032696 0.003124 0.000047 0.000004 0.000000 32 H 0.366396 -0.035662 -0.004008 -0.000233 -0.000003 -0.000006 33 H 0.366320 -0.035665 -0.004006 -0.000244 -0.000001 -0.000007 7 8 9 10 11 12 1 C 0.000166 -0.004429 0.006009 -0.000008 0.000000 0.000002 2 O 0.003475 -0.067020 -0.007055 -0.000045 0.000002 -0.000063 3 C 0.009087 0.459870 -0.044849 0.003294 0.000089 0.011396 4 C -0.049556 -0.034191 0.002979 0.000953 0.006503 -0.042646 5 C -0.013165 -0.039424 0.000728 0.003035 -0.037131 0.303064 6 C 0.508087 -0.028582 0.003992 -0.036036 0.355689 -0.063921 7 C 4.918208 0.480241 -0.035552 0.359649 -0.046972 0.008556 8 C 0.480241 5.097180 0.353849 -0.040461 0.004954 -0.000423 9 H -0.035552 0.353849 0.586972 -0.005132 -0.000161 0.000012 10 H 0.359649 -0.040461 -0.005132 0.588842 -0.004669 -0.000182 11 H -0.046972 0.004954 -0.000161 -0.004669 0.560267 -0.015247 12 C 0.008556 -0.000423 0.000012 -0.000182 -0.015247 4.957135 13 N 0.000565 0.000018 0.000000 0.000002 0.019209 0.510429 14 C -0.000006 0.000000 0.000000 0.000000 -0.000053 -0.049759 15 C 0.000000 0.000000 0.000000 0.000000 0.000035 -0.009682 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000353 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000183 19 C 0.000000 0.000000 0.000000 0.000000 -0.000053 0.001880 20 H 0.000000 0.000000 0.000000 0.000000 0.000117 0.000400 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004063 28 H -0.000069 -0.000049 0.000000 0.000002 0.000467 0.340689 29 O -0.000248 0.005219 -0.000047 0.000001 -0.000046 -0.004372 30 H -0.000126 0.001590 -0.000011 0.000000 0.000006 -0.000179 31 H 0.000000 0.000123 -0.000060 0.000000 0.000000 0.000000 32 H -0.000106 0.004913 0.001394 0.000003 0.000000 0.000000 33 H -0.000105 0.004939 0.001383 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000178 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003298 -0.000136 -0.000023 0.000000 0.000000 0.000000 5 C -0.057937 0.004640 0.000547 0.000006 0.000000 0.000002 6 C -0.002575 0.000446 0.000036 -0.000001 0.000000 0.000000 7 C 0.000565 -0.000006 0.000000 0.000000 0.000000 0.000000 8 C 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.019209 -0.000053 0.000035 0.000000 0.000000 0.000000 12 C 0.510429 -0.049759 -0.009682 0.000353 0.000013 -0.000183 13 N 6.905697 0.303519 -0.067544 0.006202 0.000287 0.005093 14 C 0.303519 4.580095 0.494547 -0.006089 -0.028941 -0.013421 15 C -0.067544 0.494547 5.072505 0.469527 -0.025518 -0.051803 16 C 0.006202 -0.006089 0.469527 4.987291 0.553884 -0.022274 17 C 0.000287 -0.028941 -0.025518 0.553884 4.616206 0.541063 18 C 0.005093 -0.013421 -0.051803 -0.022274 0.541063 4.984382 19 C -0.063537 0.523133 -0.060331 -0.047447 -0.025057 0.494246 20 H -0.000484 -0.038522 0.007735 0.000232 0.004090 -0.043203 21 H -0.000112 0.003751 0.000429 0.006191 -0.047570 0.354902 22 C 0.000000 0.000243 0.007691 -0.060247 0.352384 -0.065794 23 H 0.000000 0.000002 -0.000151 0.002396 -0.027821 -0.002922 24 H 0.000000 0.000010 0.000125 -0.002747 -0.028509 0.003162 25 H 0.000000 0.000054 -0.000216 -0.001339 -0.026134 -0.001948 26 H -0.000116 0.003175 -0.041091 0.350420 -0.043837 0.006107 27 H -0.009124 -0.042045 0.347929 -0.040295 0.003561 0.000598 28 H -0.068508 -0.008955 0.010624 -0.000732 -0.000008 -0.000006 29 O 0.000160 0.000012 -0.000008 0.000000 0.000000 0.000000 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000429 -0.000077 0.000000 0.000000 0.000000 0.000000 6 C -0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000053 0.000117 0.000000 0.000000 0.000000 0.000000 12 C 0.001880 0.000400 0.000001 0.000000 0.000000 0.000000 13 N -0.063537 -0.000484 -0.000112 0.000000 0.000000 0.000000 14 C 0.523133 -0.038522 0.003751 0.000243 0.000002 0.000010 15 C -0.060331 0.007735 0.000429 0.007691 -0.000151 0.000125 16 C -0.047447 0.000232 0.006191 -0.060247 0.002396 -0.002747 17 C -0.025057 0.004090 -0.047570 0.352384 -0.027821 -0.028509 18 C 0.494246 -0.043203 0.354902 -0.065794 -0.002922 0.003162 19 C 5.012214 0.343614 -0.042250 0.006748 0.000101 -0.000166 20 H 0.343614 0.599934 -0.006009 -0.000162 -0.000002 0.000003 21 H -0.042250 -0.006009 0.614785 -0.009110 0.004320 0.000021 22 C 0.006748 -0.000162 -0.009110 5.218364 0.364177 0.364141 23 H 0.000101 -0.000002 0.004320 0.364177 0.563417 -0.027290 24 H -0.000166 0.000003 0.000021 0.364141 -0.027290 0.562140 25 H -0.000141 0.000000 0.000773 0.361599 -0.032345 -0.030676 26 H 0.000643 0.000020 -0.000200 -0.009892 0.000044 0.005878 27 H 0.005790 -0.000173 0.000019 -0.000175 0.000003 -0.000007 28 H 0.000831 0.000122 0.000000 0.000000 0.000000 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000315 -0.001436 2 O 0.000000 0.000000 0.000000 0.000005 -0.012857 0.032009 3 C 0.000000 0.000000 0.000000 0.000257 -0.073976 -0.015254 4 C 0.000000 0.000000 -0.000004 -0.011139 0.308993 -0.035748 5 C 0.000000 0.000000 -0.000347 -0.063326 -0.064770 0.004956 6 C 0.000000 0.000000 0.000011 0.008125 0.004188 -0.000050 7 C 0.000000 0.000000 0.000000 -0.000069 -0.000248 -0.000126 8 C 0.000000 0.000000 0.000000 -0.000049 0.005219 0.001590 9 H 0.000000 0.000000 0.000000 0.000000 -0.000047 -0.000011 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000002 0.000467 -0.000046 0.000006 12 C 0.000000 -0.000006 0.004063 0.340689 -0.004372 -0.000179 13 N 0.000000 -0.000116 -0.009124 -0.068508 0.000160 0.000002 14 C 0.000054 0.003175 -0.042045 -0.008955 0.000012 0.000000 15 C -0.000216 -0.041091 0.347929 0.010624 -0.000008 0.000000 16 C -0.001339 0.350420 -0.040295 -0.000732 0.000000 0.000000 17 C -0.026134 -0.043837 0.003561 -0.000008 0.000000 0.000000 18 C -0.001948 0.006107 0.000598 -0.000006 0.000000 0.000000 19 C -0.000141 0.000643 0.005790 0.000831 0.000000 0.000000 20 H 0.000000 0.000020 -0.000173 0.000122 0.000000 0.000000 21 H 0.000773 -0.000200 0.000019 0.000000 0.000000 0.000000 22 C 0.361599 -0.009892 -0.000175 0.000000 0.000000 0.000000 23 H -0.032345 0.000044 0.000003 0.000000 0.000000 0.000000 24 H -0.030676 0.005878 -0.000007 0.000000 0.000000 0.000000 25 H 0.566436 0.000375 0.000001 0.000000 0.000000 0.000000 26 H 0.000375 0.613985 -0.005488 0.000028 0.000000 0.000000 27 H 0.000001 -0.005488 0.598506 0.006026 -0.000005 0.000000 28 H 0.000000 0.000028 0.006026 0.629336 0.008869 -0.000174 29 O 0.000000 0.000000 -0.000005 0.008869 8.240018 0.244581 30 H 0.000000 0.000000 0.000000 -0.000174 0.244581 0.340513 31 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000154 32 H 0.000000 0.000000 0.000000 0.000000 -0.000020 0.000118 33 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000119 31 32 33 1 C 0.385764 0.366396 0.366320 2 O -0.032696 -0.035662 -0.035665 3 C 0.003124 -0.004008 -0.004006 4 C 0.000047 -0.000233 -0.000244 5 C 0.000004 -0.000003 -0.000001 6 C 0.000000 -0.000006 -0.000007 7 C 0.000000 -0.000106 -0.000105 8 C 0.000123 0.004913 0.004939 9 H -0.000060 0.001394 0.001383 10 H 0.000000 0.000003 0.000003 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000010 -0.000020 -0.000021 30 H -0.000154 0.000118 0.000119 31 H 0.532949 -0.030905 -0.030866 32 H -0.030905 0.586253 -0.048006 33 H -0.030866 -0.048006 0.586409 Mulliken charges: 1 1 C -0.213904 2 O -0.554438 3 C 0.353458 4 C 0.227131 5 C 0.089214 6 C -0.176550 7 C -0.142128 8 C -0.198317 9 H 0.135549 10 H 0.130750 11 H 0.156992 12 C 0.048670 13 N -0.484366 14 C 0.274300 15 C -0.155364 16 C -0.195332 17 C 0.181906 18 C -0.187999 19 C -0.149792 20 H 0.132361 21 H 0.120058 22 C -0.529967 23 H 0.156073 24 H 0.153917 25 H 0.163561 26 H 0.119957 27 H 0.131155 28 H 0.147585 29 O -0.656001 30 H 0.429238 31 H 0.172661 32 H 0.159872 33 H 0.159749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278379 2 O -0.554438 3 C 0.353458 4 C 0.227131 5 C 0.089214 6 C -0.019557 7 C -0.011378 8 C -0.062769 12 C 0.196255 13 N -0.484366 14 C 0.274300 15 C -0.024209 16 C -0.075375 17 C 0.181906 18 C -0.067941 19 C -0.017431 22 C -0.056416 29 O -0.226763 Electronic spatial extent (au): = 7665.8071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6492 Y= -1.1050 Z= -0.0805 Tot= 3.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5560 YY= -99.1047 ZZ= -107.1997 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.0641 YY= -7.4846 ZZ= -15.5795 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.9546 YYY= -15.1742 ZZZ= -3.8132 XYY= 22.0940 XXY= -26.6882 XXZ= -8.6061 XZZ= 9.0672 YZZ= -7.3710 YYZ= 0.0350 XYZ= 13.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7625.6592 YYYY= -875.8036 ZZZZ= -200.3631 XXXY= -157.7857 XXXZ= 7.1201 YYYX= -55.7683 YYYZ= 6.0498 ZZZX= -9.4693 ZZZY= 0.3536 XXYY= -1572.4616 XXZZ= -1593.1913 YYZZ= -192.9794 XXYZ= -21.4137 YYXZ= -1.6177 ZZXY= -26.0432 N-N= 1.171865853873D+03 E-N=-4.170488554817D+03 KE= 7.784053016449D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\14-Nov- 2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H15O2N imine\ \0,1\C,-0.2321918971,0.6100168898,-0.2348212399\O,0.0635277725,-0.2122 064714,0.8839110761\C,1.1493145853,0.1175585626,1.6627466708\C,1.34852 22217,-0.767902755,2.743401291\C,2.4148983765,-0.5695560564,3.63178318 08\C,3.2752796146,0.5277029497,3.4185821402\C,3.0736576642,1.393901305 4,2.357849797\C,2.0044915749,1.1940032676,1.4676056567\H,1.8541149375, 1.8766752512,0.6384058663\H,3.7419552843,2.2358742419,2.2039230608\H,4 .0950168042,0.6667743934,4.1147723243\C,2.6132056274,-1.4935397871,4.7 520361617\N,3.5686927127,-1.3373502691,5.5949171783\C,3.7599405388,-2. 2778338699,6.6218781259\C,3.5563301832,-3.6601631701,6.4688017939\C,3. 7902541665,-4.5300300522,7.5320401438\C,4.2312035762,-4.0620103924,8.7 762821961\C,4.4437604519,-2.6824618703,8.9177882522\C,4.2309339077,-1. 8067381309,7.8587860173\H,4.4067835014,-0.7409579656,7.9711773434\H,4. 7914156832,-2.2908812807,9.8716282019\C,4.5107925708,-5.0133138716,9.9 162615636\H,4.2371154096,-4.5733909146,10.8819054831\H,3.954165802,-5. 9496258759,9.8024551916\H,5.5769032258,-5.272943198,9.9712548572\H,3.6 334569746,-5.5973288718,7.3892326711\H,3.2428773884,-4.0550009918,5.50 63671353\H,1.8915265616,-2.3143501321,4.8334841706\O,0.4942987383,-1.8 159044961,2.9110164219\H,-0.1609202538,-1.7609564767,2.1926852752\H,-1 .115473065,0.1751523975,-0.7056637204\H,-0.4528976256,1.6390834805,0.0 761260377\H,0.5982798326,0.6176288084,-0.9522319036\\Version=EM64L-G09 RevD.01\State=1-A\HF=-785.8102846\RMSD=3.764e-09\RMSF=3.165e-06\Dipole =-0.813948,0.3399531,-1.213735\Quadrupole=-6.296004,-1.934887,8.230890 9,-2.0643394,9.7526569,-8.7895781\PG=C01 [X(C15H15N1O2)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 4 hours 43 minutes 51.1 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 10:31:24 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" --------------- C15H15O2N imine --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2321918971,0.6100168898,-0.2348212399 O,0,0.0635277725,-0.2122064714,0.8839110761 C,0,1.1493145853,0.1175585626,1.6627466708 C,0,1.3485222217,-0.767902755,2.743401291 C,0,2.4148983765,-0.5695560564,3.6317831808 C,0,3.2752796146,0.5277029497,3.4185821402 C,0,3.0736576642,1.3939013054,2.357849797 C,0,2.0044915749,1.1940032676,1.4676056567 H,0,1.8541149375,1.8766752512,0.6384058663 H,0,3.7419552843,2.2358742419,2.2039230608 H,0,4.0950168042,0.6667743934,4.1147723243 C,0,2.6132056274,-1.4935397871,4.7520361617 N,0,3.5686927127,-1.3373502691,5.5949171783 C,0,3.7599405388,-2.2778338699,6.6218781259 C,0,3.5563301832,-3.6601631701,6.4688017939 C,0,3.7902541665,-4.5300300522,7.5320401438 C,0,4.2312035762,-4.0620103924,8.7762821961 C,0,4.4437604519,-2.6824618703,8.9177882522 C,0,4.2309339077,-1.8067381309,7.8587860173 H,0,4.4067835014,-0.7409579656,7.9711773434 H,0,4.7914156832,-2.2908812807,9.8716282019 C,0,4.5107925708,-5.0133138716,9.9162615636 H,0,4.2371154096,-4.5733909146,10.8819054831 H,0,3.954165802,-5.9496258759,9.8024551916 H,0,5.5769032258,-5.272943198,9.9712548572 H,0,3.6334569746,-5.5973288718,7.3892326711 H,0,3.2428773884,-4.0550009918,5.5063671353 H,0,1.8915265616,-2.3143501321,4.8334841706 O,0,0.4942987383,-1.8159044961,2.9110164219 H,0,-0.1609202538,-1.7609564767,2.1926852752 H,0,-1.115473065,0.1751523975,-0.7056637204 H,0,-0.4528976256,1.6390834805,0.0761260377 H,0,0.5982798326,0.6176288084,-0.9522319036 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0913 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3763 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4112 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3886 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.402 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.3624 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4106 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.4656 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3842 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4056 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.2837 calculate D2E/DX2 analytically ! ! R18 R(12,28) 1.096 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4056 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(14,19) 1.4049 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3935 calculate D2E/DX2 analytically ! ! R23 R(15,27) 1.0865 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4006 calculate D2E/DX2 analytically ! ! R25 R(16,26) 1.0882 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.403 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.5109 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3906 calculate D2E/DX2 analytically ! ! R29 R(18,21) 1.0881 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.086 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0959 calculate D2E/DX2 analytically ! ! R32 R(22,24) 1.0952 calculate D2E/DX2 analytically ! ! R33 R(22,25) 1.0986 calculate D2E/DX2 analytically ! ! R34 R(29,30) 0.9738 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 106.1304 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.2065 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.1959 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 109.4583 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 109.4628 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 109.3233 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1341 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.2258 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 126.3044 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.4697 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.2525 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 119.2327 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.5147 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.568 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.8708 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.5612 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.9139 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 117.6326 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.4534 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.4742 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.2759 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.2499 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3215 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.6651 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0134 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 121.7286 calculate D2E/DX2 analytically ! ! A27 A(5,12,28) 116.0949 calculate D2E/DX2 analytically ! ! A28 A(13,12,28) 122.1718 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 119.9736 calculate D2E/DX2 analytically ! ! A30 A(13,14,15) 123.9686 calculate D2E/DX2 analytically ! ! A31 A(13,14,19) 117.6784 calculate D2E/DX2 analytically ! ! A32 A(15,14,19) 118.3086 calculate D2E/DX2 analytically ! ! A33 A(14,15,16) 120.4298 calculate D2E/DX2 analytically ! ! A34 A(14,15,27) 119.713 calculate D2E/DX2 analytically ! ! A35 A(16,15,27) 119.8323 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 121.4721 calculate D2E/DX2 analytically ! ! A37 A(15,16,26) 119.205 calculate D2E/DX2 analytically ! ! A38 A(17,16,26) 119.3213 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 117.7673 calculate D2E/DX2 analytically ! ! A40 A(16,17,22) 121.2089 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 120.9967 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 121.2815 calculate D2E/DX2 analytically ! ! A43 A(17,18,21) 119.3851 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 119.3306 calculate D2E/DX2 analytically ! ! A45 A(14,19,18) 120.7064 calculate D2E/DX2 analytically ! ! A46 A(14,19,20) 118.3253 calculate D2E/DX2 analytically ! ! A47 A(18,19,20) 120.9592 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 111.4623 calculate D2E/DX2 analytically ! ! A49 A(17,22,24) 111.4592 calculate D2E/DX2 analytically ! ! A50 A(17,22,25) 111.4775 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 107.9292 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 107.0438 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 107.239 calculate D2E/DX2 analytically ! ! A54 A(4,29,30) 106.721 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) 179.9097 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,3) -61.1319 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 60.9515 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.9346 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0971 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9737 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.0382 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.056 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) -179.9915 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9935 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.0094 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0404 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9756 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0182 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 179.9398 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.9164 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,12) -0.1255 calculate D2E/DX2 analytically ! ! D18 D(3,4,29,30) -0.149 calculate D2E/DX2 analytically ! ! D19 D(5,4,29,30) 179.9157 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.1094 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) -179.9994 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,7) -179.848 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,11) 0.0432 calculate D2E/DX2 analytically ! ! D24 D(4,5,12,13) -179.2311 calculate D2E/DX2 analytically ! ! D25 D(4,5,12,28) -0.0084 calculate D2E/DX2 analytically ! ! D26 D(6,5,12,13) 0.7256 calculate D2E/DX2 analytically ! ! D27 D(6,5,12,28) 179.9484 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -0.1267 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 179.948 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) 179.9863 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,10) 0.061 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.0504 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -179.9337 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 179.9764 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) -0.0077 calculate D2E/DX2 analytically ! ! D36 D(5,12,13,14) -177.2517 calculate D2E/DX2 analytically ! ! D37 D(28,12,13,14) 3.5729 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) 36.4158 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,19) -146.0543 calculate D2E/DX2 analytically ! ! D40 D(13,14,15,16) 178.9089 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,27) 0.7275 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) 1.3935 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,27) -176.7879 calculate D2E/DX2 analytically ! ! D44 D(13,14,19,18) -179.9326 calculate D2E/DX2 analytically ! ! D45 D(13,14,19,20) 1.1538 calculate D2E/DX2 analytically ! ! D46 D(15,14,19,18) -2.2594 calculate D2E/DX2 analytically ! ! D47 D(15,14,19,20) 178.8271 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,17) 0.0134 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,26) -179.5365 calculate D2E/DX2 analytically ! ! D50 D(27,15,16,17) 178.1926 calculate D2E/DX2 analytically ! ! D51 D(27,15,16,26) -1.3573 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.5769 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,22) -178.7003 calculate D2E/DX2 analytically ! ! D54 D(26,16,17,18) 178.9725 calculate D2E/DX2 analytically ! ! D55 D(26,16,17,22) 0.849 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.2959 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,21) -179.6784 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) 177.8317 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,21) -1.5508 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,23) -144.591 calculate D2E/DX2 analytically ! ! D61 D(16,17,22,24) -23.9299 calculate D2E/DX2 analytically ! ! D62 D(16,17,22,25) 95.8625 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) 37.3461 calculate D2E/DX2 analytically ! ! D64 D(18,17,22,24) 158.0072 calculate D2E/DX2 analytically ! ! D65 D(18,17,22,25) -82.2004 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,14) 1.7415 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -179.3738 calculate D2E/DX2 analytically ! ! D68 D(21,18,19,14) -178.8756 calculate D2E/DX2 analytically ! ! D69 D(21,18,19,20) 0.0091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.232192 0.610017 -0.234821 2 8 0 0.063528 -0.212206 0.883911 3 6 0 1.149315 0.117559 1.662747 4 6 0 1.348522 -0.767903 2.743401 5 6 0 2.414898 -0.569556 3.631783 6 6 0 3.275280 0.527703 3.418582 7 6 0 3.073658 1.393901 2.357850 8 6 0 2.004492 1.194003 1.467606 9 1 0 1.854115 1.876675 0.638406 10 1 0 3.741955 2.235874 2.203923 11 1 0 4.095017 0.666774 4.114772 12 6 0 2.613206 -1.493540 4.752036 13 7 0 3.568693 -1.337350 5.594917 14 6 0 3.759941 -2.277834 6.621878 15 6 0 3.556330 -3.660163 6.468802 16 6 0 3.790254 -4.530030 7.532040 17 6 0 4.231204 -4.062010 8.776282 18 6 0 4.443760 -2.682462 8.917788 19 6 0 4.230934 -1.806738 7.858786 20 1 0 4.406784 -0.740958 7.971177 21 1 0 4.791416 -2.290881 9.871628 22 6 0 4.510793 -5.013314 9.916262 23 1 0 4.237115 -4.573391 10.881905 24 1 0 3.954166 -5.949626 9.802455 25 1 0 5.576903 -5.272943 9.971255 26 1 0 3.633457 -5.597329 7.389233 27 1 0 3.242877 -4.055001 5.506367 28 1 0 1.891527 -2.314350 4.833484 29 8 0 0.494299 -1.815904 2.911016 30 1 0 -0.160920 -1.760956 2.192685 31 1 0 -1.115473 0.175152 -0.705664 32 1 0 -0.452898 1.639083 0.076126 33 1 0 0.598280 0.617629 -0.952232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419529 0.000000 3 C 2.398299 1.376322 0.000000 4 C 3.642407 2.327598 1.411219 0.000000 5 C 4.832092 3.634205 2.439454 1.402042 0.000000 6 C 5.065223 4.157809 2.787634 2.418028 1.410563 7 C 4.273764 3.716579 2.411497 2.792515 2.431468 8 C 2.870897 2.466874 1.388575 2.430437 2.821744 9 H 2.592224 2.762228 2.154184 3.417663 3.906256 10 H 4.938090 4.611546 3.391448 3.878432 3.416183 11 H 6.135709 5.240608 3.871851 3.388538 2.141165 12 C 6.114735 4.806773 3.779196 2.482053 1.465619 13 N 7.226674 5.978771 4.840673 3.658493 2.403049 14 C 8.443407 7.131238 6.094773 4.810136 3.697028 15 C 8.804879 7.434990 6.569861 5.207513 4.347803 16 C 10.145161 8.759550 7.938718 6.561000 5.726165 17 C 11.088270 9.720084 8.807339 7.453633 6.477814 18 C 10.792368 9.477963 8.445657 7.167223 6.043385 19 C 9.553359 8.280017 7.182632 5.962771 4.764048 20 H 9.522796 8.329033 7.151535 6.056677 4.777795 21 H 11.652989 10.365948 9.297915 8.061302 6.895394 22 C 12.536436 11.154020 10.283282 8.914785 7.977119 23 H 13.054656 11.678984 10.795018 9.437212 8.480297 24 H 12.700450 11.295817 10.532463 9.136185 8.330167 25 H 13.134641 11.772348 10.848611 9.508757 8.503471 26 H 10.564118 9.168596 8.463069 7.080115 6.393889 27 H 8.173111 6.800179 6.047039 4.693355 4.043259 28 H 6.224936 4.833189 4.064312 2.656087 2.182272 29 O 4.038462 2.620414 2.392802 1.362388 2.400332 30 H 3.394022 2.040072 2.350823 1.888878 3.182024 31 H 1.091323 2.016640 3.277491 4.342427 5.641946 32 H 1.097441 2.084823 2.720200 4.019086 5.073957 33 H 1.097460 2.084708 2.718791 4.017495 5.071756 6 7 8 9 10 6 C 0.000000 7 C 1.384234 0.000000 8 C 2.421811 1.405564 0.000000 9 H 3.401296 2.162601 1.084540 0.000000 10 H 2.147331 1.085925 2.155560 2.478671 0.000000 11 H 1.084431 2.158394 3.414053 4.309365 2.497613 12 C 2.510351 3.779082 4.287296 5.371827 4.655694 13 N 2.881137 4.264200 5.088141 6.151158 4.929178 14 C 4.285678 5.668735 6.457691 7.529546 6.316028 15 C 5.188550 6.532723 7.140245 8.218737 7.279210 16 C 6.539602 7.898020 8.528240 9.608158 8.612121 17 C 7.119284 8.503126 9.273655 10.351018 9.115844 18 C 6.473930 7.843896 8.745412 9.800009 8.352158 19 C 5.106692 6.468669 7.403289 8.446934 6.968450 20 H 4.859622 6.151772 7.198022 8.193757 6.524166 21 H 7.203117 8.543136 9.515196 10.547448 8.965857 22 C 8.628395 10.012360 10.779245 11.857845 10.612351 23 H 9.091066 10.470040 11.263946 12.337396 11.041678 24 H 9.119787 10.494038 11.149098 12.232784 11.170727 25 H 9.048894 10.424826 11.264793 12.332002 10.958139 26 H 7.308240 8.631656 9.156494 10.227437 9.394588 27 H 5.035978 6.295422 6.737747 7.798108 7.122523 28 H 3.463233 4.612735 4.863172 5.929989 5.571644 29 O 3.672053 4.154749 3.663832 4.544118 5.240626 30 H 4.306768 4.521383 3.734506 4.439427 5.586342 31 H 6.034269 5.330974 3.936412 3.676976 6.025519 32 H 5.128985 4.207490 2.858859 2.386402 4.741357 33 H 5.126249 4.205560 2.857491 2.385885 4.739486 11 12 13 14 15 11 H 0.000000 12 C 2.696076 0.000000 13 N 2.546441 1.283666 0.000000 14 C 3.881826 2.329469 1.405608 0.000000 15 C 4.955202 2.920792 2.481791 1.405604 0.000000 16 C 6.227148 4.281838 3.740954 2.429342 1.393508 17 C 6.641508 5.040785 4.240728 2.836694 2.437499 18 C 5.865831 4.702973 3.690060 2.429514 2.782259 19 C 4.489363 3.516679 2.404993 1.404887 2.412951 20 H 4.117131 3.761140 2.589342 2.144995 3.391484 21 H 6.509538 5.620549 4.549124 3.409543 3.870348 22 C 8.129794 6.531376 5.751024 4.347366 3.824525 23 H 8.560001 7.049671 6.234661 4.862624 4.557734 24 H 8.726186 6.867431 6.255002 4.861672 4.063638 25 H 8.471990 7.092788 6.218853 4.846685 4.353269 26 H 7.083369 4.983654 4.622897 3.409381 2.146102 27 H 4.995782 2.743462 2.738544 2.161028 1.086476 28 H 3.776112 1.095985 2.084993 2.586630 2.693891 29 O 4.536286 2.825427 4.109043 4.964704 5.043329 30 H 5.263202 3.783856 5.066028 5.937850 5.975794 31 H 7.115300 6.817189 7.995398 9.136721 9.381276 32 H 6.159511 6.409247 7.449121 8.714191 9.220750 33 H 6.156632 6.407467 7.450534 8.703272 9.062081 16 17 18 19 20 16 C 0.000000 17 C 1.400577 0.000000 18 C 2.400183 1.402982 0.000000 19 C 2.777999 2.434759 1.390566 0.000000 20 H 3.863938 3.421756 2.160296 1.086021 0.000000 21 H 3.389658 2.156506 1.088122 2.144777 2.482321 22 C 2.537174 1.510861 2.536595 3.820164 4.695444 23 H 3.379817 2.166840 2.734241 4.098006 4.815461 24 H 2.682705 2.166304 3.420044 4.584536 5.539735 25 H 3.113487 2.169153 3.017349 4.276533 5.090028 26 H 1.088166 2.153697 3.389620 3.866011 4.951872 27 H 2.151424 3.416018 3.868304 3.400708 4.291019 28 H 3.974495 4.906533 4.830212 3.857842 4.318240 29 O 6.291555 7.308269 7.240889 6.200238 6.486006 30 H 7.196406 8.241926 8.202394 7.169043 7.436080 31 H 10.680106 11.681087 11.475272 10.288914 10.325800 32 H 10.566596 11.407716 10.992179 9.715028 9.571465 33 H 10.424489 11.390397 11.094846 9.834011 9.796820 21 22 23 24 25 21 H 0.000000 22 C 2.737221 0.000000 23 H 2.556904 1.095856 0.000000 24 H 3.753956 1.095201 1.771806 0.000000 25 H 3.085386 1.098646 1.764565 1.766259 0.000000 26 H 4.293687 2.738004 3.689392 2.459799 3.247930 27 H 4.956369 4.687552 5.491234 4.748885 5.183269 28 H 5.813158 6.322941 6.869385 6.493103 6.980828 29 O 8.193957 8.684993 9.227539 8.749301 9.361141 30 H 9.152738 9.594601 10.136817 9.611841 10.284105 31 H 12.363323 13.091995 13.618760 13.177052 13.728301 32 H 11.785555 12.873262 13.317505 13.100084 13.492523 33 H 11.966527 12.850658 13.425149 13.040479 13.371914 26 27 28 29 30 26 H 0.000000 27 H 2.465058 0.000000 28 H 4.510446 2.304080 0.000000 29 O 6.648903 4.393641 2.428287 0.000000 30 H 7.491272 5.275317 3.390074 0.973823 0.000000 31 H 11.018222 8.687850 6.776565 4.431258 3.613878 32 H 11.070026 8.693036 6.615015 4.568449 4.015638 33 H 10.835960 8.398861 6.613887 4.567010 4.015539 31 32 33 31 H 0.000000 32 H 1.786979 0.000000 33 H 1.787045 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.974530 -0.935995 -0.139430 2 8 0 4.582581 -1.208718 -0.195672 3 6 0 3.708334 -0.158391 -0.032059 4 6 0 2.353261 -0.545657 -0.105142 5 6 0 1.336901 0.408786 0.042410 6 6 0 1.701223 1.753335 0.264098 7 6 0 3.032174 2.127412 0.332944 8 6 0 4.050345 1.169752 0.185210 9 1 0 5.090701 1.470939 0.241541 10 1 0 3.300954 3.165681 0.503199 11 1 0 0.903014 2.478812 0.376066 12 6 0 -0.067640 -0.002442 -0.036290 13 7 0 -1.026217 0.843489 0.079167 14 6 0 -2.360095 0.400827 0.055641 15 6 0 -2.796310 -0.808711 0.623495 16 6 0 -4.142693 -1.165053 0.577242 17 6 0 -5.097143 -0.339461 -0.030244 18 6 0 -4.656064 0.871746 -0.584126 19 6 0 -3.318082 1.246394 -0.528299 20 1 0 -2.984033 2.189856 -0.949883 21 1 0 -5.376191 1.535774 -1.057934 22 6 0 -6.559700 -0.717848 -0.051516 23 1 0 -7.041873 -0.402722 -0.983774 24 1 0 -6.695096 -1.799986 0.049035 25 1 0 -7.110092 -0.242919 0.772216 26 1 0 -4.459676 -2.102480 1.029855 27 1 0 -2.083111 -1.455215 1.127289 28 1 0 -0.248560 -1.068994 -0.212129 29 8 0 2.046282 -1.855663 -0.319030 30 1 0 2.891800 -2.333266 -0.392004 31 1 0 6.477284 -1.892947 -0.289320 32 1 0 6.274502 -0.237507 -0.930953 33 1 0 6.258743 -0.522548 0.836635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443249 0.1471673 0.1356932 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8658538728 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/313346/Gau-26881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1033213543. 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) = -785.810284584 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1032929382. CalDSu: requested number of processors reduced to: 7 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.56D+02 1.61D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 5.33D+01 1.36D+00. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.20D-01 1.33D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.80D-03 5.65D-03. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.44D-06 1.23D-04. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 75 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.11D-09 4.34D-06. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 10 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.59D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 1.51D-14 1.00D-09 XBig12= 1.64D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 102 vectors. Isotropic polarizability for W= 0.000000 195.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19620 -19.17999 -14.32021 -10.25509 -10.25297 Alpha occ. eigenvalues -- -10.25156 -10.22306 -10.20698 -10.19691 -10.19258 Alpha occ. eigenvalues -- -10.18679 -10.18676 -10.18259 -10.17893 -10.17838 Alpha occ. eigenvalues -- -10.17758 -10.17746 -10.17525 -1.08636 -1.05433 Alpha occ. eigenvalues -- -0.92154 -0.85245 -0.83621 -0.77331 -0.75603 Alpha occ. eigenvalues -- -0.74461 -0.73365 -0.70495 -0.68126 -0.63642 Alpha occ. eigenvalues -- -0.61293 -0.60102 -0.58161 -0.55754 -0.55008 Alpha occ. eigenvalues -- -0.51636 -0.51267 -0.48293 -0.48273 -0.46193 Alpha occ. eigenvalues -- -0.45659 -0.45189 -0.43970 -0.43336 -0.41820 Alpha occ. eigenvalues -- -0.41494 -0.41016 -0.40756 -0.39715 -0.38207 Alpha occ. eigenvalues -- -0.38066 -0.36489 -0.35041 -0.34970 -0.34533 Alpha occ. eigenvalues -- -0.34420 -0.33449 -0.32908 -0.30790 -0.26294 Alpha occ. eigenvalues -- -0.24039 -0.23728 -0.21371 -0.20163 Alpha virt. eigenvalues -- -0.04767 0.00967 0.01497 0.02237 0.06528 Alpha virt. eigenvalues -- 0.06984 0.08929 0.10795 0.12011 0.12982 Alpha virt. eigenvalues -- 0.13436 0.14242 0.14546 0.15519 0.15682 Alpha virt. eigenvalues -- 0.16714 0.17903 0.18026 0.18466 0.19161 Alpha virt. eigenvalues -- 0.19416 0.21018 0.21496 0.21698 0.24000 Alpha virt. eigenvalues -- 0.26131 0.26440 0.29001 0.31404 0.31833 Alpha virt. eigenvalues -- 0.33954 0.34321 0.34871 0.36079 0.38042 Alpha virt. eigenvalues -- 0.39018 0.45274 0.48865 0.49371 0.50161 Alpha virt. eigenvalues -- 0.50534 0.50849 0.51853 0.52264 0.53161 Alpha virt. eigenvalues -- 0.54213 0.54972 0.55744 0.56490 0.57180 Alpha virt. eigenvalues -- 0.58409 0.58618 0.59229 0.60531 0.60539 Alpha virt. eigenvalues -- 0.60957 0.61412 0.61509 0.62158 0.63481 Alpha virt. eigenvalues -- 0.63757 0.64116 0.65361 0.67048 0.67246 Alpha virt. eigenvalues -- 0.67601 0.70160 0.71021 0.71992 0.73854 Alpha virt. eigenvalues -- 0.74158 0.74727 0.75793 0.79150 0.79473 Alpha virt. eigenvalues -- 0.81239 0.81499 0.82712 0.83335 0.84547 Alpha virt. eigenvalues -- 0.84846 0.85174 0.86157 0.87309 0.87637 Alpha virt. eigenvalues -- 0.88122 0.89326 0.90712 0.91148 0.91703 Alpha virt. eigenvalues -- 0.92455 0.93180 0.94139 0.96207 0.96409 Alpha virt. eigenvalues -- 0.97487 0.98601 1.00931 1.01584 1.01889 Alpha virt. eigenvalues -- 1.04229 1.05314 1.05542 1.07344 1.09577 Alpha virt. eigenvalues -- 1.11105 1.12575 1.14411 1.15505 1.18794 Alpha virt. eigenvalues -- 1.20158 1.21050 1.23295 1.23967 1.26079 Alpha virt. eigenvalues -- 1.27363 1.28902 1.32191 1.32686 1.33641 Alpha virt. eigenvalues -- 1.36173 1.38774 1.40088 1.40628 1.40738 Alpha virt. eigenvalues -- 1.44423 1.45181 1.46674 1.47005 1.47275 Alpha virt. eigenvalues -- 1.47548 1.48953 1.50600 1.50942 1.52763 Alpha virt. eigenvalues -- 1.53724 1.62624 1.66317 1.68184 1.71998 Alpha virt. eigenvalues -- 1.75395 1.76004 1.77412 1.79139 1.80725 Alpha virt. eigenvalues -- 1.81776 1.82528 1.84522 1.84669 1.85727 Alpha virt. eigenvalues -- 1.88860 1.89578 1.91881 1.92508 1.93142 Alpha virt. eigenvalues -- 1.94575 1.94804 1.97054 1.98216 1.99251 Alpha virt. eigenvalues -- 2.01249 2.02191 2.03920 2.06523 2.07456 Alpha virt. eigenvalues -- 2.09174 2.10908 2.12807 2.14800 2.15208 Alpha virt. eigenvalues -- 2.16562 2.19868 2.21128 2.22288 2.22704 Alpha virt. eigenvalues -- 2.23872 2.26107 2.26519 2.30148 2.31916 Alpha virt. eigenvalues -- 2.32279 2.32671 2.33523 2.35578 2.36048 Alpha virt. eigenvalues -- 2.36672 2.39630 2.43662 2.45995 2.46828 Alpha virt. eigenvalues -- 2.48632 2.49897 2.54939 2.59659 2.61204 Alpha virt. eigenvalues -- 2.61852 2.63586 2.65242 2.66433 2.67788 Alpha virt. eigenvalues -- 2.68889 2.69522 2.76183 2.77224 2.79586 Alpha virt. eigenvalues -- 2.82366 2.82862 2.84895 2.86280 2.91670 Alpha virt. eigenvalues -- 2.95866 2.98652 3.04602 3.11117 3.21268 Alpha virt. eigenvalues -- 3.28786 3.43360 3.44999 3.95771 4.06680 Alpha virt. eigenvalues -- 4.09227 4.10221 4.12317 4.13227 4.15859 Alpha virt. eigenvalues -- 4.19783 4.20543 4.25125 4.27424 4.33229 Alpha virt. eigenvalues -- 4.34403 4.41713 4.46746 4.56535 4.73997 Alpha virt. eigenvalues -- 4.95724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884142 0.246673 -0.040168 0.004245 -0.000088 0.000001 2 O 0.246673 8.268414 0.237997 -0.046654 0.003309 0.000272 3 C -0.040168 0.237997 4.797179 0.394794 -0.034025 -0.054082 4 C 0.004245 -0.046654 0.394794 4.815741 0.499077 -0.043192 5 C -0.000088 0.003309 -0.034025 0.499077 4.892302 0.509840 6 C 0.000001 0.000272 -0.054082 -0.043192 0.509840 5.014313 7 C 0.000166 0.003475 0.009087 -0.049556 -0.013165 0.508087 8 C -0.004429 -0.067020 0.459870 -0.034191 -0.039424 -0.028582 9 H 0.006009 -0.007055 -0.044849 0.002979 0.000728 0.003992 10 H -0.000008 -0.000045 0.003294 0.000953 0.003035 -0.036036 11 H 0.000000 0.000002 0.000089 0.006503 -0.037131 0.355689 12 C 0.000002 -0.000063 0.011396 -0.042646 0.303064 -0.063922 13 N 0.000000 0.000000 -0.000178 0.003298 -0.057937 -0.002575 14 C 0.000000 0.000000 0.000003 -0.000136 0.004640 0.000446 15 C 0.000000 0.000000 0.000000 -0.000023 0.000547 0.000036 16 C 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000001 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 19 C 0.000000 0.000000 0.000000 0.000004 -0.000429 -0.000002 20 H 0.000000 0.000000 0.000000 0.000000 -0.000077 0.000005 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000004 -0.000347 0.000011 28 H 0.000000 0.000005 0.000257 -0.011139 -0.063326 0.008125 29 O 0.000315 -0.012857 -0.073976 0.308993 -0.064770 0.004188 30 H -0.001436 0.032009 -0.015254 -0.035748 0.004956 -0.000050 31 H 0.385764 -0.032696 0.003124 0.000047 0.000004 0.000000 32 H 0.366396 -0.035662 -0.004008 -0.000233 -0.000003 -0.000006 33 H 0.366320 -0.035665 -0.004006 -0.000244 -0.000001 -0.000007 7 8 9 10 11 12 1 C 0.000166 -0.004429 0.006009 -0.000008 0.000000 0.000002 2 O 0.003475 -0.067020 -0.007055 -0.000045 0.000002 -0.000063 3 C 0.009087 0.459870 -0.044849 0.003294 0.000089 0.011396 4 C -0.049556 -0.034191 0.002979 0.000953 0.006503 -0.042646 5 C -0.013165 -0.039424 0.000728 0.003035 -0.037131 0.303064 6 C 0.508087 -0.028582 0.003992 -0.036036 0.355689 -0.063922 7 C 4.918208 0.480241 -0.035552 0.359649 -0.046972 0.008556 8 C 0.480241 5.097180 0.353849 -0.040461 0.004954 -0.000423 9 H -0.035552 0.353849 0.586972 -0.005132 -0.000161 0.000012 10 H 0.359649 -0.040461 -0.005132 0.588841 -0.004669 -0.000182 11 H -0.046972 0.004954 -0.000161 -0.004669 0.560268 -0.015247 12 C 0.008556 -0.000423 0.000012 -0.000182 -0.015247 4.957135 13 N 0.000565 0.000018 0.000000 0.000002 0.019209 0.510429 14 C -0.000006 0.000000 0.000000 0.000000 -0.000053 -0.049759 15 C 0.000000 0.000000 0.000000 0.000000 0.000035 -0.009682 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000353 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000183 19 C 0.000000 0.000000 0.000000 0.000000 -0.000053 0.001880 20 H 0.000000 0.000000 0.000000 0.000000 0.000117 0.000400 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004063 28 H -0.000069 -0.000049 0.000000 0.000002 0.000467 0.340689 29 O -0.000248 0.005219 -0.000047 0.000001 -0.000046 -0.004372 30 H -0.000126 0.001590 -0.000011 0.000000 0.000006 -0.000179 31 H 0.000000 0.000123 -0.000060 0.000000 0.000000 0.000000 32 H -0.000106 0.004913 0.001394 0.000003 0.000000 0.000000 33 H -0.000105 0.004939 0.001383 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000178 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003298 -0.000136 -0.000023 0.000000 0.000000 0.000000 5 C -0.057937 0.004640 0.000547 0.000006 0.000000 0.000002 6 C -0.002575 0.000446 0.000036 -0.000001 0.000000 0.000000 7 C 0.000565 -0.000006 0.000000 0.000000 0.000000 0.000000 8 C 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.019209 -0.000053 0.000035 0.000000 0.000000 0.000000 12 C 0.510429 -0.049759 -0.009682 0.000353 0.000013 -0.000183 13 N 6.905697 0.303519 -0.067544 0.006202 0.000287 0.005093 14 C 0.303519 4.580095 0.494547 -0.006089 -0.028941 -0.013421 15 C -0.067544 0.494547 5.072505 0.469527 -0.025518 -0.051803 16 C 0.006202 -0.006089 0.469527 4.987291 0.553884 -0.022274 17 C 0.000287 -0.028941 -0.025518 0.553884 4.616206 0.541063 18 C 0.005093 -0.013421 -0.051803 -0.022274 0.541063 4.984382 19 C -0.063537 0.523133 -0.060331 -0.047447 -0.025057 0.494246 20 H -0.000484 -0.038522 0.007735 0.000232 0.004090 -0.043203 21 H -0.000112 0.003751 0.000429 0.006191 -0.047570 0.354902 22 C 0.000000 0.000243 0.007691 -0.060247 0.352384 -0.065794 23 H 0.000000 0.000002 -0.000151 0.002396 -0.027821 -0.002922 24 H 0.000000 0.000010 0.000125 -0.002747 -0.028509 0.003162 25 H 0.000000 0.000054 -0.000216 -0.001339 -0.026134 -0.001948 26 H -0.000116 0.003175 -0.041091 0.350420 -0.043837 0.006107 27 H -0.009124 -0.042045 0.347929 -0.040295 0.003561 0.000598 28 H -0.068508 -0.008955 0.010624 -0.000732 -0.000008 -0.000006 29 O 0.000160 0.000012 -0.000008 0.000000 0.000000 0.000000 30 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000429 -0.000077 0.000000 0.000000 0.000000 0.000000 6 C -0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000053 0.000117 0.000000 0.000000 0.000000 0.000000 12 C 0.001880 0.000400 0.000001 0.000000 0.000000 0.000000 13 N -0.063537 -0.000484 -0.000112 0.000000 0.000000 0.000000 14 C 0.523133 -0.038522 0.003751 0.000243 0.000002 0.000010 15 C -0.060331 0.007735 0.000429 0.007691 -0.000151 0.000125 16 C -0.047447 0.000232 0.006191 -0.060247 0.002396 -0.002747 17 C -0.025057 0.004090 -0.047570 0.352384 -0.027821 -0.028509 18 C 0.494246 -0.043203 0.354902 -0.065794 -0.002922 0.003162 19 C 5.012214 0.343614 -0.042250 0.006748 0.000101 -0.000166 20 H 0.343614 0.599934 -0.006009 -0.000162 -0.000002 0.000003 21 H -0.042250 -0.006009 0.614785 -0.009110 0.004320 0.000021 22 C 0.006748 -0.000162 -0.009110 5.218364 0.364177 0.364141 23 H 0.000101 -0.000002 0.004320 0.364177 0.563417 -0.027290 24 H -0.000166 0.000003 0.000021 0.364141 -0.027290 0.562140 25 H -0.000141 0.000000 0.000773 0.361599 -0.032345 -0.030676 26 H 0.000643 0.000020 -0.000200 -0.009892 0.000044 0.005878 27 H 0.005790 -0.000173 0.000019 -0.000175 0.000003 -0.000007 28 H 0.000831 0.000122 0.000000 0.000000 0.000000 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000315 -0.001436 2 O 0.000000 0.000000 0.000000 0.000005 -0.012857 0.032009 3 C 0.000000 0.000000 0.000000 0.000257 -0.073976 -0.015254 4 C 0.000000 0.000000 -0.000004 -0.011139 0.308993 -0.035748 5 C 0.000000 0.000000 -0.000347 -0.063326 -0.064770 0.004956 6 C 0.000000 0.000000 0.000011 0.008125 0.004188 -0.000050 7 C 0.000000 0.000000 0.000000 -0.000069 -0.000248 -0.000126 8 C 0.000000 0.000000 0.000000 -0.000049 0.005219 0.001590 9 H 0.000000 0.000000 0.000000 0.000000 -0.000047 -0.000011 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000002 0.000467 -0.000046 0.000006 12 C 0.000000 -0.000006 0.004063 0.340689 -0.004372 -0.000179 13 N 0.000000 -0.000116 -0.009124 -0.068508 0.000160 0.000002 14 C 0.000054 0.003175 -0.042045 -0.008955 0.000012 0.000000 15 C -0.000216 -0.041091 0.347929 0.010624 -0.000008 0.000000 16 C -0.001339 0.350420 -0.040295 -0.000732 0.000000 0.000000 17 C -0.026134 -0.043837 0.003561 -0.000008 0.000000 0.000000 18 C -0.001948 0.006107 0.000598 -0.000006 0.000000 0.000000 19 C -0.000141 0.000643 0.005790 0.000831 0.000000 0.000000 20 H 0.000000 0.000020 -0.000173 0.000122 0.000000 0.000000 21 H 0.000773 -0.000200 0.000019 0.000000 0.000000 0.000000 22 C 0.361599 -0.009892 -0.000175 0.000000 0.000000 0.000000 23 H -0.032345 0.000044 0.000003 0.000000 0.000000 0.000000 24 H -0.030676 0.005878 -0.000007 0.000000 0.000000 0.000000 25 H 0.566436 0.000375 0.000001 0.000000 0.000000 0.000000 26 H 0.000375 0.613985 -0.005488 0.000028 0.000000 0.000000 27 H 0.000001 -0.005488 0.598506 0.006026 -0.000005 0.000000 28 H 0.000000 0.000028 0.006026 0.629336 0.008869 -0.000174 29 O 0.000000 0.000000 -0.000005 0.008869 8.240019 0.244581 30 H 0.000000 0.000000 0.000000 -0.000174 0.244581 0.340513 31 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000154 32 H 0.000000 0.000000 0.000000 0.000000 -0.000020 0.000118 33 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000119 31 32 33 1 C 0.385764 0.366396 0.366320 2 O -0.032696 -0.035662 -0.035665 3 C 0.003124 -0.004008 -0.004006 4 C 0.000047 -0.000233 -0.000244 5 C 0.000004 -0.000003 -0.000001 6 C 0.000000 -0.000006 -0.000007 7 C 0.000000 -0.000106 -0.000105 8 C 0.000123 0.004913 0.004939 9 H -0.000060 0.001394 0.001383 10 H 0.000000 0.000003 0.000003 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000010 -0.000020 -0.000021 30 H -0.000154 0.000118 0.000119 31 H 0.532949 -0.030905 -0.030866 32 H -0.030905 0.586253 -0.048006 33 H -0.030866 -0.048006 0.586409 Mulliken charges: 1 1 C -0.213904 2 O -0.554438 3 C 0.353458 4 C 0.227132 5 C 0.089214 6 C -0.176549 7 C -0.142129 8 C -0.198318 9 H 0.135549 10 H 0.130750 11 H 0.156992 12 C 0.048670 13 N -0.484366 14 C 0.274299 15 C -0.155364 16 C -0.195331 17 C 0.181905 18 C -0.187999 19 C -0.149791 20 H 0.132361 21 H 0.120058 22 C -0.529967 23 H 0.156073 24 H 0.153917 25 H 0.163561 26 H 0.119957 27 H 0.131155 28 H 0.147585 29 O -0.656001 30 H 0.429238 31 H 0.172661 32 H 0.159872 33 H 0.159749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278378 2 O -0.554438 3 C 0.353458 4 C 0.227132 5 C 0.089214 6 C -0.019557 7 C -0.011379 8 C -0.062769 12 C 0.196255 13 N -0.484366 14 C 0.274299 15 C -0.024209 16 C -0.075374 17 C 0.181905 18 C -0.067941 19 C -0.017430 22 C -0.056416 29 O -0.226763 APT charges: 1 1 C 0.612544 2 O -0.957263 3 C 0.543440 4 C 0.338402 5 C -0.194320 6 C -0.038384 7 C -0.120655 8 C -0.083799 9 H 0.036319 10 H 0.009216 11 H 0.074907 12 C 0.570303 13 N -0.596128 14 C 0.338324 15 C -0.091284 16 C -0.062428 17 C 0.057608 18 C -0.023691 19 C -0.071123 20 H 0.037856 21 H -0.002506 22 C 0.104453 23 H -0.035463 24 H -0.026811 25 H -0.063058 26 H -0.001966 27 H 0.029964 28 H 0.006585 29 O -0.636010 30 H 0.352637 31 H -0.013168 32 H -0.047103 33 H -0.047396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.504877 2 O -0.957263 3 C 0.543440 4 C 0.338402 5 C -0.194320 6 C 0.036523 7 C -0.111440 8 C -0.047481 12 C 0.576888 13 N -0.596128 14 C 0.338324 15 C -0.061320 16 C -0.064394 17 C 0.057608 18 C -0.026197 19 C -0.033268 22 C -0.020879 29 O -0.283373 Electronic spatial extent (au): = 7665.8071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6492 Y= -1.1050 Z= -0.0805 Tot= 3.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5561 YY= -99.1047 ZZ= -107.1997 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.0641 YY= -7.4846 ZZ= -15.5795 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.9544 YYY= -15.1742 ZZZ= -3.8132 XYY= 22.0940 XXY= -26.6882 XXZ= -8.6061 XZZ= 9.0672 YZZ= -7.3710 YYZ= 0.0350 XYZ= 13.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7625.6595 YYYY= -875.8037 ZZZZ= -200.3631 XXXY= -157.7861 XXXZ= 7.1202 YYYX= -55.7683 YYYZ= 6.0498 ZZZX= -9.4693 ZZZY= 0.3536 XXYY= -1572.4617 XXZZ= -1593.1913 YYZZ= -192.9794 XXYZ= -21.4137 YYXZ= -1.6177 ZZXY= -26.0432 N-N= 1.171865853873D+03 E-N=-4.170488554092D+03 KE= 7.784053019968D+02 Exact polarizability: 341.287 4.458 164.406 5.023 -7.827 81.473 Approx polarizability: 437.990 -2.686 294.597 9.570 -15.017 128.839 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 --- -10.9007 -3.4813 -2.3600 -0.0008 -0.0004 0.0002 Low frequencies --- 27.2238 33.7464 36.8582 Diagonal vibrational polarizability: 29.7939117 25.3181645 103.3412110 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 -- 26.8987 33.6715 36.6922 Red. masses -- 2.9451 1.4237 2.3369 Frc consts -- 0.0013 0.0010 0.0019 IR Inten -- 0.1925 1.4520 1.6123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.13 0.00 0.01 -0.05 0.00 -0.02 0.18 2 8 -0.01 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.08 5 6 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.08 6 6 0.00 -0.01 0.11 0.00 0.00 -0.02 -0.01 0.00 -0.02 7 6 0.01 -0.02 0.11 0.00 0.01 -0.05 -0.01 -0.01 0.05 8 6 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 -0.01 0.06 9 1 0.00 -0.02 0.04 0.00 0.01 -0.07 -0.01 -0.01 0.12 10 1 0.01 -0.03 0.15 0.00 0.01 -0.08 -0.01 -0.02 0.10 11 1 0.01 -0.01 0.15 0.00 0.00 -0.02 -0.01 -0.01 -0.01 12 6 0.00 0.01 0.06 0.00 -0.01 0.03 0.00 0.00 -0.10 13 7 0.00 0.02 0.01 0.00 -0.01 0.05 0.00 0.00 -0.08 14 6 0.00 0.02 0.01 0.00 -0.01 0.03 0.00 0.00 -0.05 15 6 -0.02 0.09 0.15 -0.01 -0.03 -0.02 0.02 0.00 -0.02 16 6 -0.01 0.08 0.14 -0.01 -0.02 -0.05 0.02 0.00 0.03 17 6 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 18 6 0.03 -0.08 -0.16 0.00 0.03 0.04 -0.02 -0.01 0.03 19 6 0.02 -0.06 -0.14 0.00 0.02 0.07 -0.02 -0.01 -0.02 20 1 0.03 -0.12 -0.25 0.01 0.04 0.12 -0.04 -0.01 -0.04 21 1 0.04 -0.15 -0.28 0.01 0.06 0.07 -0.04 -0.01 0.06 22 6 0.01 -0.02 -0.04 0.00 0.01 -0.08 -0.01 0.01 0.12 23 1 0.10 -0.31 -0.19 0.16 -0.45 -0.32 0.07 -0.38 -0.06 24 1 0.01 0.01 0.27 -0.03 0.06 0.44 -0.03 0.05 0.57 25 1 -0.07 0.23 -0.25 -0.14 0.43 -0.41 -0.06 0.37 -0.13 26 1 -0.03 0.13 0.25 -0.02 -0.04 -0.09 0.03 0.01 0.06 27 1 -0.03 0.16 0.26 -0.01 -0.06 -0.05 0.04 0.01 -0.04 28 1 -0.01 0.00 0.09 0.00 -0.01 0.02 0.00 0.01 -0.11 29 8 -0.01 0.01 -0.05 0.00 -0.01 0.06 0.01 0.02 -0.14 30 1 -0.02 0.01 -0.09 0.00 -0.01 0.06 0.01 0.02 -0.11 31 1 -0.01 0.01 -0.19 0.00 0.01 -0.04 0.01 -0.02 0.20 32 1 -0.05 0.04 -0.11 -0.03 -0.01 -0.08 0.11 0.01 0.25 33 1 0.04 -0.04 -0.12 0.03 0.04 -0.07 -0.11 -0.07 0.23 4 5 6 A A A Frequencies -- 46.7031 68.4043 108.4226 Red. masses -- 4.5851 3.7245 5.0966 Frc consts -- 0.0059 0.0103 0.0353 IR Inten -- 1.0026 1.4610 2.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.18 -0.08 0.02 0.01 0.25 0.02 0.09 -0.05 2 8 0.10 0.08 0.02 0.03 0.05 -0.17 0.03 -0.02 0.25 3 6 0.03 0.03 0.02 0.01 0.02 -0.12 0.00 -0.02 0.08 4 6 0.05 -0.05 0.02 0.01 -0.01 -0.05 0.01 -0.03 -0.10 5 6 0.00 -0.11 0.02 0.00 -0.04 0.02 -0.01 -0.04 -0.15 6 6 -0.07 -0.09 0.03 -0.02 -0.03 0.00 -0.04 -0.04 -0.15 7 6 -0.09 -0.01 0.03 -0.03 0.01 -0.07 -0.05 -0.02 -0.05 8 6 -0.04 0.04 0.03 -0.01 0.03 -0.13 -0.04 -0.02 0.09 9 1 -0.05 0.10 0.03 -0.02 0.06 -0.18 -0.04 -0.01 0.21 10 1 -0.15 0.00 0.04 -0.04 0.01 -0.08 -0.08 -0.01 -0.06 11 1 -0.11 -0.13 0.02 -0.03 -0.05 0.05 -0.06 -0.05 -0.22 12 6 0.01 -0.15 0.00 0.00 -0.05 0.08 -0.02 -0.03 -0.12 13 7 0.01 -0.15 -0.07 0.01 -0.05 0.12 0.01 -0.02 0.08 14 6 0.00 -0.10 -0.06 0.00 -0.02 0.11 0.00 0.03 0.13 15 6 -0.07 -0.06 -0.04 -0.05 0.00 0.12 -0.03 0.06 0.17 16 6 -0.10 0.04 0.00 -0.06 0.03 0.05 -0.03 0.05 0.11 17 6 -0.06 0.10 0.02 -0.01 0.02 -0.03 0.01 0.02 0.01 18 6 0.01 0.05 -0.02 0.04 0.01 -0.03 0.03 0.03 0.04 19 6 0.04 -0.04 -0.06 0.04 -0.01 0.05 0.02 0.04 0.10 20 1 0.10 -0.07 -0.08 0.08 -0.03 0.04 0.04 0.03 0.10 21 1 0.05 0.10 -0.01 0.08 0.01 -0.08 0.05 0.01 -0.02 22 6 -0.09 0.23 0.10 -0.01 0.04 -0.13 0.03 -0.04 -0.17 23 1 -0.11 0.26 0.12 0.03 0.14 -0.12 0.12 0.03 -0.20 24 1 -0.18 0.24 0.11 -0.03 0.03 -0.25 0.07 -0.06 -0.30 25 1 -0.01 0.28 0.12 -0.04 -0.04 -0.10 -0.09 -0.15 -0.19 26 1 -0.16 0.07 0.03 -0.10 0.04 0.05 -0.05 0.06 0.11 27 1 -0.11 -0.10 -0.05 -0.09 0.00 0.16 -0.04 0.07 0.20 28 1 0.03 -0.16 0.05 -0.01 -0.05 0.08 -0.06 -0.01 -0.22 29 8 0.13 -0.07 0.02 0.03 -0.02 -0.05 0.04 -0.03 -0.19 30 1 0.15 -0.02 0.01 0.04 0.00 -0.06 0.05 -0.02 -0.12 31 1 0.14 0.22 -0.11 0.04 0.00 0.33 0.06 0.11 -0.05 32 1 -0.02 0.20 -0.10 0.27 0.04 0.37 -0.19 0.03 -0.19 33 1 0.12 0.20 -0.10 -0.26 -0.05 0.35 0.19 0.21 -0.16 7 8 9 A A A Frequencies -- 149.1328 186.4299 189.6809 Red. masses -- 4.9837 3.5576 3.9560 Frc consts -- 0.0653 0.0729 0.0839 IR Inten -- 1.8134 3.1632 0.7243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.02 0.04 -0.03 0.01 -0.05 0.13 0.03 2 8 0.05 0.03 -0.14 0.03 -0.02 0.10 -0.03 -0.01 0.09 3 6 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 -0.04 -0.02 4 6 -0.01 -0.10 0.04 0.03 0.01 0.01 -0.06 -0.06 -0.01 5 6 -0.03 -0.11 -0.02 0.02 -0.01 0.12 -0.04 -0.07 0.09 6 6 -0.07 -0.11 0.02 0.04 -0.01 0.10 -0.08 -0.06 0.09 7 6 -0.09 -0.07 0.07 0.04 0.01 -0.06 -0.09 -0.02 -0.06 8 6 -0.07 -0.04 0.02 0.04 0.02 -0.10 -0.10 -0.01 -0.12 9 1 -0.08 0.00 0.02 0.05 0.03 -0.19 -0.10 0.01 -0.22 10 1 -0.12 -0.07 0.12 0.04 0.02 -0.12 -0.09 -0.01 -0.12 11 1 -0.09 -0.14 0.01 0.04 -0.02 0.18 -0.10 -0.10 0.16 12 6 -0.04 -0.04 -0.06 0.01 -0.03 0.20 -0.03 -0.01 0.08 13 7 0.02 0.06 -0.18 -0.01 0.00 -0.18 0.03 0.06 0.09 14 6 0.00 0.13 -0.06 -0.03 0.01 -0.06 0.05 0.06 0.01 15 6 0.06 0.14 0.01 -0.04 0.03 -0.02 0.10 0.02 -0.05 16 6 0.08 0.08 0.05 -0.04 0.03 0.02 0.12 -0.02 -0.09 17 6 0.04 0.03 0.04 -0.06 0.02 0.04 0.11 -0.01 -0.05 18 6 -0.05 0.08 0.10 -0.08 0.04 0.08 0.08 -0.01 -0.07 19 6 -0.05 0.13 0.04 -0.07 0.03 0.01 0.07 0.04 -0.04 20 1 -0.11 0.15 0.03 -0.09 0.03 0.00 0.06 0.04 -0.03 21 1 -0.09 0.06 0.14 -0.10 0.06 0.12 0.06 -0.03 -0.07 22 6 0.09 -0.16 -0.07 -0.04 -0.08 -0.05 0.11 0.03 0.12 23 1 0.12 -0.21 -0.10 0.00 -0.10 -0.08 0.00 -0.02 0.15 24 1 0.24 -0.18 -0.12 0.04 -0.10 -0.09 0.08 0.04 0.21 25 1 -0.05 -0.27 -0.10 -0.13 -0.15 -0.08 0.22 0.11 0.15 26 1 0.13 0.07 0.05 -0.02 0.02 0.02 0.13 -0.03 -0.11 27 1 0.10 0.18 0.00 -0.04 0.02 -0.03 0.11 0.05 -0.04 28 1 -0.11 -0.04 0.04 0.04 -0.10 0.56 -0.10 0.02 0.01 29 8 0.03 -0.13 0.15 0.05 0.03 -0.16 -0.08 -0.04 -0.11 30 1 0.04 -0.10 0.13 0.06 0.04 -0.14 -0.09 -0.06 -0.14 31 1 0.11 0.19 -0.08 0.02 -0.08 0.26 0.04 0.13 0.31 32 1 0.04 0.26 0.15 0.04 -0.25 -0.18 -0.11 -0.06 -0.16 33 1 -0.10 0.01 0.10 0.06 0.21 -0.10 -0.10 0.43 -0.08 10 11 12 A A A Frequencies -- 223.9019 229.6134 250.3648 Red. masses -- 4.0430 1.7411 3.2665 Frc consts -- 0.1194 0.0541 0.1206 IR Inten -- 2.2561 2.3830 0.7398 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.03 0.01 0.10 0.02 -0.03 0.18 0.02 2 8 0.13 -0.03 0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.02 3 6 0.06 -0.07 -0.04 0.00 -0.05 0.04 -0.03 -0.06 -0.04 4 6 0.03 -0.04 -0.02 -0.01 -0.02 0.02 -0.04 0.01 -0.02 5 6 0.03 -0.01 -0.01 0.01 0.00 0.03 0.02 0.07 -0.03 6 6 0.11 -0.03 0.05 0.03 0.01 -0.08 0.06 0.05 0.01 7 6 0.12 -0.07 0.02 0.04 -0.01 -0.07 0.08 -0.03 0.05 8 6 0.09 -0.07 -0.06 0.01 -0.05 0.05 0.02 -0.07 0.00 9 1 0.09 -0.09 -0.10 0.02 -0.08 0.12 0.02 -0.11 0.00 10 1 0.15 -0.08 0.04 0.06 -0.01 -0.13 0.14 -0.05 0.10 11 1 0.14 0.00 0.09 0.05 0.04 -0.15 0.09 0.08 0.03 12 6 -0.04 0.11 -0.09 0.00 0.01 0.12 0.05 0.01 -0.02 13 7 -0.05 0.08 0.16 0.00 0.03 -0.01 0.01 -0.04 -0.11 14 6 -0.07 0.07 0.02 -0.01 0.01 0.01 0.03 -0.09 -0.03 15 6 -0.08 0.05 -0.02 -0.01 0.00 -0.01 0.02 -0.07 0.02 16 6 -0.07 0.00 -0.04 0.00 -0.01 -0.03 -0.01 -0.01 0.07 17 6 -0.11 -0.03 -0.04 -0.01 -0.01 -0.02 0.01 0.01 0.06 18 6 -0.11 -0.04 -0.06 -0.01 -0.01 -0.01 0.04 0.00 0.06 19 6 -0.11 0.02 -0.02 -0.01 0.00 0.00 0.04 -0.06 0.01 20 1 -0.16 0.03 -0.03 -0.01 0.00 0.00 0.08 -0.07 0.01 21 1 -0.10 -0.05 -0.09 -0.01 -0.01 -0.01 0.05 0.02 0.08 22 6 -0.11 -0.06 0.06 -0.01 0.00 0.02 0.00 0.06 -0.09 23 1 -0.19 -0.10 0.09 -0.04 -0.01 0.03 0.13 0.14 -0.13 24 1 -0.08 -0.05 0.12 -0.02 0.01 0.05 -0.05 0.06 -0.17 25 1 -0.05 -0.03 0.09 0.02 0.02 0.03 -0.08 0.03 -0.12 26 1 -0.04 -0.01 -0.04 0.00 -0.02 -0.04 -0.03 0.00 0.09 27 1 -0.07 0.06 -0.01 -0.01 0.00 0.00 0.01 -0.09 0.00 28 1 -0.08 0.16 -0.37 0.00 -0.02 0.29 0.11 -0.02 0.09 29 8 0.02 -0.05 0.03 -0.05 0.00 -0.06 -0.21 0.04 0.04 30 1 0.01 -0.06 -0.01 -0.08 -0.04 -0.04 -0.29 -0.09 0.03 31 1 0.22 0.17 0.28 0.10 0.22 -0.47 0.12 0.21 0.35 32 1 0.07 0.00 -0.12 -0.11 0.49 0.32 -0.07 0.00 -0.15 33 1 0.01 0.40 -0.05 0.03 -0.32 0.19 -0.18 0.50 -0.07 13 14 15 A A A Frequencies -- 280.3506 324.4499 339.3435 Red. masses -- 2.0916 3.5638 3.2317 Frc consts -- 0.0969 0.2210 0.2193 IR Inten -- 6.9667 5.9742 1.8224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 2 8 0.00 0.02 -0.09 0.00 0.02 -0.11 0.01 -0.01 0.08 3 6 0.00 0.00 0.01 0.00 -0.02 0.14 0.01 0.02 -0.13 4 6 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.01 0.04 -0.14 5 6 0.00 -0.01 -0.04 0.01 -0.01 0.13 0.01 0.03 -0.10 6 6 -0.01 0.01 -0.15 0.00 0.02 -0.06 0.00 0.02 0.01 7 6 -0.01 -0.01 0.03 0.00 0.02 -0.10 0.00 -0.01 0.08 8 6 -0.01 -0.02 0.16 0.00 -0.01 0.09 0.00 0.01 -0.03 9 1 -0.01 -0.03 0.26 0.00 0.00 0.02 0.00 0.00 0.08 10 1 -0.02 -0.01 0.05 0.01 0.05 -0.29 0.01 -0.03 0.24 11 1 -0.01 0.03 -0.26 0.00 0.05 -0.24 0.00 0.00 0.11 12 6 -0.01 -0.01 0.13 0.03 -0.03 -0.04 0.03 -0.07 0.06 13 7 0.00 0.03 -0.02 0.02 -0.08 0.14 0.02 -0.09 0.02 14 6 -0.01 0.03 0.05 0.02 -0.04 -0.08 0.01 -0.03 0.03 15 6 -0.01 0.02 0.02 -0.02 -0.02 -0.08 -0.06 -0.01 0.01 16 6 0.01 -0.02 -0.05 -0.04 0.09 0.03 -0.06 0.08 -0.07 17 6 0.01 -0.02 -0.06 -0.03 0.12 0.07 -0.02 0.11 -0.08 18 6 0.00 -0.01 -0.03 0.00 0.09 0.01 0.02 0.11 -0.06 19 6 -0.01 0.02 0.02 0.04 -0.01 -0.09 0.06 0.02 0.00 20 1 -0.01 0.02 0.04 0.08 -0.03 -0.11 0.14 0.00 0.03 21 1 0.00 -0.01 -0.04 0.03 0.12 0.01 0.08 0.17 -0.07 22 6 0.00 0.01 0.04 0.03 -0.14 0.02 0.04 -0.16 0.10 23 1 -0.07 -0.01 0.06 0.00 -0.26 0.00 -0.19 -0.37 0.15 24 1 -0.02 0.01 0.09 0.30 -0.17 0.01 0.35 -0.19 0.21 25 1 0.08 0.05 0.06 -0.12 -0.29 0.00 0.05 -0.25 0.15 26 1 0.01 -0.03 -0.08 -0.07 0.11 0.04 -0.14 0.10 -0.10 27 1 -0.02 0.02 0.04 -0.03 -0.06 -0.12 -0.12 -0.06 0.03 28 1 -0.03 -0.04 0.36 0.05 0.01 -0.35 0.08 -0.10 0.19 29 8 0.03 -0.02 0.00 -0.05 0.04 -0.07 -0.07 0.03 0.07 30 1 0.04 0.00 0.06 -0.07 0.02 -0.20 -0.11 -0.05 0.17 31 1 -0.01 -0.09 0.45 0.00 -0.03 0.20 0.01 0.01 -0.11 32 1 0.13 -0.34 -0.26 0.09 -0.12 -0.09 -0.05 0.06 0.04 33 1 -0.10 0.37 -0.15 -0.10 0.15 -0.04 0.08 -0.07 0.02 16 17 18 A A A Frequencies -- 360.5399 381.6299 424.2181 Red. masses -- 4.4824 4.4998 3.1071 Frc consts -- 0.3433 0.3861 0.3294 IR Inten -- 3.4716 2.5133 1.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.13 -0.02 0.08 -0.04 0.00 -0.01 0.00 0.00 2 8 0.21 0.05 -0.01 0.06 0.01 0.06 -0.01 0.00 0.00 3 6 0.08 -0.03 0.03 0.00 0.01 -0.14 0.00 0.00 0.01 4 6 0.03 0.00 0.04 -0.01 -0.01 -0.15 0.00 0.00 0.01 5 6 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.00 6 6 -0.10 0.00 0.01 -0.04 -0.01 -0.06 0.00 0.00 0.00 7 6 -0.11 0.01 -0.02 -0.06 -0.01 0.05 0.01 0.00 0.00 8 6 -0.07 0.03 0.00 -0.05 0.00 0.03 0.01 0.00 0.00 9 1 -0.08 0.10 -0.03 -0.06 -0.01 0.21 0.01 0.00 -0.02 10 1 -0.12 0.02 -0.05 -0.07 -0.02 0.16 0.00 0.00 -0.01 11 1 -0.13 -0.03 -0.01 -0.07 -0.04 -0.03 0.01 0.00 0.00 12 6 -0.01 -0.03 -0.04 -0.03 0.07 0.17 0.00 -0.01 -0.03 13 7 0.00 -0.01 -0.04 0.00 0.10 0.18 0.01 -0.01 0.01 14 6 -0.01 0.03 0.02 0.01 0.01 -0.08 0.00 0.00 0.00 15 6 0.00 0.03 0.04 0.05 -0.04 -0.17 -0.03 0.11 0.20 16 6 0.01 -0.02 -0.01 0.03 0.00 0.05 0.03 -0.10 -0.19 17 6 0.01 -0.05 -0.04 -0.02 0.06 0.23 0.00 -0.01 -0.01 18 6 -0.01 -0.03 -0.01 -0.02 -0.01 0.08 -0.03 0.09 0.19 19 6 -0.02 0.03 0.04 0.01 -0.07 -0.19 0.03 -0.10 -0.19 20 1 -0.05 0.04 0.06 -0.03 -0.12 -0.33 0.06 -0.19 -0.38 21 1 -0.02 -0.04 0.00 -0.05 -0.05 0.07 -0.07 0.20 0.39 22 6 -0.01 0.03 0.00 -0.01 0.02 -0.07 -0.01 0.01 0.00 23 1 -0.03 0.06 0.02 0.24 0.08 -0.18 -0.02 0.01 0.00 24 1 -0.09 0.04 0.03 0.01 0.00 -0.23 -0.02 0.01 0.00 25 1 0.07 0.08 0.02 -0.27 -0.09 -0.18 0.00 0.01 0.00 26 1 0.03 -0.02 0.00 0.10 -0.04 0.02 0.07 -0.21 -0.39 27 1 0.01 0.06 0.06 0.10 -0.07 -0.26 -0.07 0.23 0.40 28 1 -0.03 -0.02 -0.05 -0.09 0.08 0.16 0.00 -0.01 -0.06 29 8 -0.26 0.07 0.00 -0.01 -0.05 0.03 0.00 0.01 0.00 30 1 -0.39 -0.14 -0.09 -0.01 -0.07 0.17 -0.01 0.01 -0.03 31 1 0.10 -0.23 -0.03 0.01 -0.07 -0.05 0.00 0.01 0.00 32 1 0.40 -0.19 -0.03 0.08 -0.05 -0.01 -0.01 0.01 0.00 33 1 0.38 -0.19 -0.02 0.16 -0.08 -0.01 -0.02 0.01 0.00 19 20 21 A A A Frequencies -- 466.6129 471.1433 485.7399 Red. masses -- 4.9706 1.0972 6.4802 Frc consts -- 0.6376 0.1435 0.9008 IR Inten -- 4.1611 101.5339 4.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.01 0.00 0.00 0.00 -0.07 -0.02 0.00 2 8 0.06 0.04 -0.02 0.00 0.00 0.01 -0.05 0.06 0.00 3 6 -0.05 -0.05 0.09 0.00 0.00 0.00 -0.05 0.01 0.06 4 6 -0.06 -0.07 0.07 0.00 0.00 -0.03 0.02 -0.12 0.02 5 6 -0.04 0.04 -0.06 0.00 0.00 -0.01 0.15 -0.02 -0.04 6 6 -0.01 0.02 0.03 0.00 0.00 -0.01 0.01 0.00 0.01 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.11 0.03 8 6 -0.06 -0.03 -0.06 0.00 0.00 0.00 -0.10 0.07 -0.02 9 1 -0.05 -0.04 -0.21 0.00 -0.01 0.04 -0.09 0.04 -0.11 10 1 0.03 0.00 0.01 0.00 0.00 0.02 -0.06 0.11 0.04 11 1 0.00 0.03 0.07 0.00 0.00 0.00 -0.11 -0.13 0.01 12 6 -0.09 0.23 -0.04 0.00 0.00 0.01 0.20 0.06 -0.02 13 7 -0.12 0.21 -0.12 0.00 0.00 0.00 0.25 0.13 -0.03 14 6 -0.02 -0.13 0.11 0.00 0.00 0.00 0.22 0.06 0.08 15 6 -0.01 -0.18 0.07 0.00 0.00 0.00 0.02 0.06 -0.03 16 6 -0.06 0.00 -0.03 0.00 0.00 0.00 -0.04 0.08 -0.06 17 6 0.02 0.13 0.01 0.00 0.00 0.00 -0.20 -0.02 0.01 18 6 0.05 0.09 -0.03 0.00 0.00 0.00 0.04 -0.09 0.02 19 6 0.08 -0.13 0.01 0.00 0.00 0.00 0.09 -0.10 0.07 20 1 0.29 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.10 -0.02 21 1 0.14 0.14 -0.09 0.00 0.00 0.00 0.19 0.01 -0.09 22 6 0.08 -0.02 0.02 0.00 0.00 0.00 -0.29 -0.08 0.00 23 1 0.02 -0.12 0.02 0.00 0.00 0.00 -0.30 -0.10 0.00 24 1 0.27 -0.04 0.03 0.00 0.00 0.00 -0.25 -0.09 0.00 25 1 0.00 -0.12 0.02 0.00 0.00 0.00 -0.31 -0.10 0.00 26 1 -0.22 0.00 -0.14 0.00 0.00 0.00 0.09 0.02 -0.08 27 1 -0.09 -0.29 0.04 0.00 0.00 0.00 -0.10 -0.10 -0.05 28 1 -0.15 0.21 0.19 0.00 0.00 0.03 0.12 0.06 0.09 29 8 0.06 -0.10 -0.03 0.00 -0.01 0.07 -0.07 -0.13 -0.03 30 1 0.13 0.02 -0.06 0.00 0.16 -0.98 -0.10 -0.18 0.00 31 1 0.01 -0.07 -0.01 0.00 0.00 0.01 -0.12 -0.05 -0.01 32 1 0.15 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 33 1 0.12 -0.06 0.00 0.00 -0.01 0.01 -0.04 -0.04 0.00 22 23 24 A A A Frequencies -- 520.1641 532.7758 550.5079 Red. masses -- 3.9603 4.7176 3.6627 Frc consts -- 0.6313 0.7890 0.6540 IR Inten -- 2.9160 10.1731 2.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 2 8 -0.01 0.16 0.04 -0.05 0.22 0.02 0.01 -0.03 0.01 3 6 -0.09 0.06 -0.10 -0.05 0.11 0.11 -0.01 -0.04 0.05 4 6 -0.06 -0.11 -0.10 -0.03 -0.08 0.06 -0.01 -0.03 0.17 5 6 0.04 -0.02 0.10 0.00 -0.07 -0.11 0.01 0.05 -0.08 6 6 0.10 0.01 0.02 0.16 -0.10 -0.05 -0.02 0.08 -0.17 7 6 0.08 0.11 -0.05 0.14 0.03 0.09 -0.02 -0.02 0.25 8 6 -0.02 0.01 0.08 0.13 0.09 -0.07 -0.05 0.01 -0.20 9 1 0.02 -0.16 0.23 0.17 -0.02 -0.26 -0.04 0.06 -0.46 10 1 0.08 0.12 -0.10 0.01 0.05 0.17 0.03 -0.07 0.45 11 1 0.07 -0.01 -0.03 0.17 -0.09 -0.03 -0.03 0.08 -0.27 12 6 0.02 0.06 0.01 -0.05 -0.10 0.00 0.03 0.01 0.07 13 7 -0.03 -0.01 0.03 -0.03 -0.08 -0.01 0.00 -0.02 0.08 14 6 0.00 -0.10 -0.17 -0.08 0.09 0.11 0.01 -0.04 -0.12 15 6 -0.01 0.00 0.03 -0.02 0.01 -0.02 0.00 0.02 -0.02 16 6 -0.02 0.02 0.06 0.02 -0.06 -0.03 0.00 0.02 0.05 17 6 0.05 -0.07 -0.15 0.02 0.05 0.13 0.02 -0.06 -0.09 18 6 -0.02 0.05 0.05 -0.01 -0.02 -0.05 -0.02 0.02 0.05 19 6 -0.02 0.01 0.01 -0.04 0.05 -0.04 -0.01 0.02 -0.02 20 1 -0.04 0.13 0.26 -0.01 -0.05 -0.23 -0.06 0.10 0.14 21 1 -0.08 0.17 0.31 -0.03 -0.18 -0.25 -0.07 0.10 0.23 22 6 0.04 0.01 0.00 0.06 0.02 0.00 0.01 0.00 -0.01 23 1 -0.07 0.02 0.06 0.17 0.03 -0.05 -0.04 0.02 0.03 24 1 -0.03 0.02 0.06 0.09 0.01 -0.05 -0.05 0.01 0.02 25 1 0.20 0.08 0.06 -0.06 -0.02 -0.05 0.11 0.05 0.03 26 1 -0.09 0.16 0.30 0.05 -0.16 -0.23 -0.02 0.11 0.23 27 1 -0.03 0.15 0.26 0.06 -0.06 -0.22 -0.01 0.13 0.13 28 1 0.05 0.08 -0.17 -0.03 -0.12 0.13 0.06 0.00 0.11 29 8 -0.04 -0.18 -0.01 -0.11 -0.09 -0.04 0.02 -0.01 -0.06 30 1 -0.01 -0.13 0.01 -0.14 -0.14 -0.05 0.04 0.03 -0.08 31 1 -0.16 -0.12 -0.02 -0.24 -0.12 -0.04 0.04 0.02 -0.04 32 1 0.12 -0.09 -0.02 0.11 -0.07 0.00 -0.01 0.03 0.02 33 1 0.15 -0.08 -0.01 0.10 -0.09 0.00 0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 579.3916 592.0284 633.6187 Red. masses -- 4.9656 4.6706 4.5950 Frc consts -- 0.9821 0.9645 1.0869 IR Inten -- 9.5235 5.4281 2.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.00 -0.01 0.00 -0.01 0.09 0.01 0.00 2 8 0.04 -0.04 -0.02 -0.01 0.01 -0.08 0.02 0.18 0.03 3 6 -0.10 -0.12 0.04 0.01 -0.04 0.34 -0.14 -0.02 0.01 4 6 -0.08 -0.05 -0.04 0.02 0.03 -0.15 -0.17 0.09 0.00 5 6 0.05 0.18 -0.02 0.01 0.03 -0.31 -0.18 0.06 0.00 6 6 -0.03 0.26 0.08 0.00 -0.05 0.15 0.00 0.03 0.01 7 6 0.01 0.15 -0.01 -0.01 0.01 -0.12 0.07 -0.18 -0.03 8 6 -0.20 -0.09 0.00 0.02 0.01 0.01 0.01 -0.18 -0.03 9 1 -0.16 -0.19 -0.04 0.01 0.07 -0.22 0.04 -0.31 -0.06 10 1 0.27 0.09 -0.05 -0.04 0.03 -0.17 0.18 -0.21 -0.03 11 1 -0.05 0.22 0.15 -0.01 -0.13 0.56 0.17 0.22 0.05 12 6 0.11 -0.04 0.00 0.00 -0.01 0.09 -0.08 -0.10 0.00 13 7 0.00 -0.18 0.00 0.00 0.00 0.09 0.02 -0.02 0.00 14 6 -0.06 0.08 0.06 0.00 -0.02 -0.08 0.09 0.03 -0.02 15 6 -0.05 0.06 0.01 -0.01 0.00 -0.05 0.04 0.05 -0.04 16 6 0.01 -0.06 -0.03 -0.01 0.02 0.05 0.03 0.04 -0.01 17 6 0.02 0.02 0.09 0.02 -0.05 -0.07 -0.05 -0.03 -0.01 18 6 -0.02 -0.03 -0.04 -0.01 0.02 0.05 0.12 -0.04 0.05 19 6 -0.05 0.10 -0.02 0.00 0.01 -0.04 0.12 0.00 0.01 20 1 -0.06 0.02 -0.20 -0.04 0.08 0.09 0.08 0.03 0.03 21 1 -0.05 -0.18 -0.21 -0.06 0.09 0.22 0.18 0.05 0.07 22 6 0.05 0.02 0.01 0.01 0.00 -0.01 -0.15 -0.04 0.00 23 1 0.12 0.03 -0.03 -0.03 0.01 0.02 -0.16 -0.05 0.00 24 1 0.04 0.01 -0.02 -0.04 0.01 0.02 -0.14 -0.04 0.01 25 1 -0.02 0.00 -0.03 0.09 0.04 0.02 -0.14 -0.04 0.01 26 1 0.06 -0.17 -0.21 -0.02 0.11 0.23 0.13 0.05 0.08 27 1 0.05 0.03 -0.18 -0.02 0.09 0.07 0.01 0.07 0.03 28 1 0.34 -0.08 0.01 -0.02 -0.03 0.27 -0.09 -0.09 0.00 29 8 0.08 -0.14 -0.01 -0.01 0.01 0.04 0.07 0.07 0.01 30 1 0.19 0.05 0.03 -0.03 -0.03 0.10 0.19 0.27 0.04 31 1 0.07 -0.01 0.01 0.00 0.00 0.03 -0.16 -0.12 -0.02 32 1 0.08 -0.02 -0.01 0.03 -0.01 -0.01 0.23 -0.08 -0.02 33 1 0.06 -0.01 0.00 -0.07 0.02 0.00 0.23 -0.08 0.00 28 29 30 A A A Frequencies -- 657.4084 716.3186 729.3358 Red. masses -- 6.8215 3.9613 3.1005 Frc consts -- 1.7370 1.1976 0.9717 IR Inten -- 0.1165 5.9668 7.9316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.03 0.00 0.00 0.01 0.02 0.00 0.01 0.00 3 6 -0.03 -0.01 0.03 -0.01 0.03 -0.19 -0.01 -0.02 0.06 4 6 -0.02 0.01 -0.02 -0.01 -0.05 0.31 0.00 0.03 -0.14 5 6 -0.01 0.02 -0.01 0.01 0.03 -0.19 0.01 -0.02 0.12 6 6 0.00 0.03 0.00 0.00 -0.01 0.08 0.00 0.01 -0.03 7 6 0.02 -0.02 0.01 0.00 0.02 -0.15 0.00 -0.02 0.08 8 6 -0.01 -0.03 -0.01 -0.01 -0.02 0.06 -0.01 -0.01 -0.02 9 1 0.00 -0.06 -0.06 -0.01 -0.10 0.45 -0.01 0.01 -0.24 10 1 0.05 -0.02 0.00 0.02 -0.06 0.33 0.02 0.03 -0.25 11 1 0.02 0.05 0.02 0.00 -0.05 0.39 0.00 0.05 -0.26 12 6 0.01 -0.07 0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.03 13 7 0.01 -0.07 0.05 0.03 -0.01 0.02 0.04 0.01 -0.03 14 6 0.03 -0.08 0.06 -0.01 0.06 0.11 -0.02 0.10 0.19 15 6 0.32 -0.07 0.09 0.00 -0.03 -0.07 -0.02 -0.05 -0.09 16 6 0.25 0.26 -0.10 -0.02 0.05 0.08 -0.05 0.06 0.12 17 6 -0.03 0.09 -0.04 0.02 -0.05 -0.10 0.03 -0.08 -0.15 18 6 -0.31 0.09 -0.11 -0.04 0.04 0.08 -0.04 0.05 0.12 19 6 -0.23 -0.22 0.08 -0.01 -0.04 -0.07 -0.01 -0.06 -0.08 20 1 -0.14 -0.25 0.09 -0.01 -0.11 -0.22 0.02 -0.22 -0.42 21 1 -0.24 0.15 -0.14 -0.06 0.05 0.12 -0.04 0.02 0.08 22 6 -0.03 0.04 -0.02 0.03 0.00 -0.02 0.05 0.00 -0.03 23 1 0.04 0.11 -0.04 -0.06 0.02 0.04 -0.11 0.02 0.06 24 1 -0.12 0.05 -0.06 -0.04 0.01 0.04 -0.05 0.02 0.08 25 1 -0.04 0.08 -0.05 0.18 0.07 0.04 0.29 0.11 0.07 26 1 0.18 0.26 -0.14 -0.02 0.07 0.11 -0.05 0.04 0.07 27 1 0.24 -0.14 0.11 0.02 -0.12 -0.22 0.02 -0.26 -0.42 28 1 0.07 -0.07 -0.04 0.02 -0.05 0.18 0.02 -0.02 -0.04 29 8 0.01 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.02 30 1 0.03 0.04 0.02 0.01 0.02 -0.08 0.01 0.01 0.03 31 1 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 32 1 0.04 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 33 1 0.03 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 738.4467 785.6230 804.1526 Red. masses -- 5.3753 1.4798 4.3079 Frc consts -- 1.7270 0.5381 1.6413 IR Inten -- 23.5587 31.6859 11.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 2 8 -0.03 0.19 0.03 0.00 0.00 -0.02 -0.01 0.09 0.01 3 6 -0.04 -0.03 -0.01 0.00 -0.02 0.10 0.03 -0.02 -0.01 4 6 0.04 0.03 0.01 0.00 0.01 -0.05 0.09 -0.01 0.00 5 6 0.11 0.00 0.00 0.00 -0.02 0.09 0.12 0.02 0.00 6 6 -0.04 -0.07 -0.01 0.00 0.01 -0.08 -0.03 -0.05 -0.01 7 6 -0.06 -0.23 -0.04 0.00 0.01 -0.06 -0.05 -0.13 -0.02 8 6 -0.08 -0.15 -0.03 0.00 0.02 -0.10 -0.03 -0.05 0.00 9 1 -0.08 -0.16 -0.02 0.00 -0.09 0.56 -0.06 0.02 -0.01 10 1 0.02 -0.25 -0.04 -0.01 -0.11 0.68 -0.03 -0.13 -0.04 11 1 -0.05 -0.08 -0.01 0.00 -0.06 0.37 -0.08 -0.10 -0.02 12 6 0.20 0.08 0.01 0.00 0.00 -0.01 0.10 0.15 0.03 13 7 0.16 0.06 0.02 0.00 0.00 -0.01 -0.10 -0.07 0.00 14 6 0.04 -0.02 -0.06 0.00 0.00 0.00 -0.11 -0.03 0.00 15 6 -0.14 0.02 0.03 0.00 0.00 0.01 0.12 -0.09 0.11 16 6 -0.12 -0.06 -0.02 0.00 0.00 0.01 0.08 -0.08 0.10 17 6 0.01 0.03 0.05 0.00 0.00 -0.01 0.04 -0.02 -0.03 18 6 -0.12 -0.04 -0.04 0.00 0.00 0.01 0.01 0.14 -0.04 19 6 -0.12 -0.04 0.05 0.00 0.00 0.00 0.04 0.19 -0.09 20 1 -0.23 0.00 0.06 0.01 -0.03 -0.05 0.26 0.10 -0.13 21 1 -0.17 -0.11 -0.07 0.01 -0.01 -0.03 -0.05 0.03 -0.12 22 6 0.21 0.05 0.01 0.00 0.00 0.00 -0.20 -0.05 -0.01 23 1 0.24 0.06 -0.01 -0.01 0.00 0.01 -0.26 -0.06 0.02 24 1 0.23 0.05 0.00 0.00 0.00 0.01 -0.26 -0.05 0.02 25 1 0.18 0.04 -0.01 0.02 0.01 0.01 -0.14 -0.02 0.02 26 1 -0.19 -0.08 -0.12 0.00 -0.02 -0.04 0.07 -0.20 -0.14 27 1 -0.19 -0.05 0.02 0.01 -0.03 -0.05 0.35 -0.12 -0.27 28 1 0.21 0.08 0.01 0.00 0.02 -0.10 0.26 0.12 0.00 29 8 0.03 0.11 0.02 0.00 0.00 0.00 0.00 0.03 0.00 30 1 0.00 0.07 0.01 0.00 -0.01 0.03 -0.06 -0.07 -0.01 31 1 -0.27 -0.10 -0.02 0.00 0.00 0.03 -0.16 -0.05 -0.01 32 1 0.08 -0.07 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 33 1 0.08 -0.07 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 836.3091 844.9727 849.8289 Red. masses -- 1.7351 3.7785 1.4103 Frc consts -- 0.7150 1.5895 0.6001 IR Inten -- 22.1047 5.5925 11.9424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.01 0.00 3 6 0.02 0.02 0.00 0.12 0.04 0.01 -0.02 -0.01 -0.01 4 6 -0.02 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 5 6 -0.03 0.02 -0.02 -0.02 0.10 0.02 0.00 -0.01 -0.02 6 6 -0.03 0.02 0.01 -0.18 0.17 0.03 0.03 -0.04 -0.01 7 6 -0.01 -0.03 -0.01 -0.06 -0.20 -0.03 0.01 0.03 0.00 8 6 0.06 0.02 0.02 0.21 0.05 0.01 -0.04 -0.01 0.01 9 1 0.04 0.09 -0.05 0.13 0.31 0.07 -0.02 -0.04 -0.05 10 1 -0.04 -0.02 -0.02 -0.01 -0.21 -0.02 -0.01 0.03 0.00 11 1 0.01 0.06 0.03 -0.04 0.33 0.05 0.01 -0.07 0.01 12 6 -0.01 0.02 0.03 0.03 0.02 0.00 0.00 0.02 0.02 13 7 -0.02 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.00 0.01 14 6 0.02 -0.06 -0.11 0.01 0.02 0.03 0.01 -0.03 -0.06 15 6 -0.03 0.10 0.07 0.00 -0.02 -0.06 0.01 -0.01 -0.02 16 6 -0.01 0.09 0.05 0.01 -0.01 -0.06 0.01 0.00 -0.03 17 6 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 18 6 0.02 -0.03 0.04 0.00 0.00 0.04 0.00 0.04 0.09 19 6 0.00 -0.03 0.05 -0.01 0.00 0.03 -0.01 0.04 0.10 20 1 -0.02 -0.06 -0.02 0.01 -0.13 -0.24 0.09 -0.29 -0.55 21 1 0.09 -0.09 -0.14 0.04 -0.10 -0.17 0.13 -0.30 -0.60 22 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.06 0.02 0.04 0.04 0.00 -0.01 -0.06 0.01 0.03 24 1 -0.03 0.01 0.06 0.02 0.00 -0.02 -0.04 0.00 0.03 25 1 0.17 0.06 0.04 -0.02 0.00 -0.01 0.09 0.04 0.02 26 1 0.16 -0.27 -0.58 -0.06 0.20 0.33 -0.01 0.07 0.10 27 1 0.06 -0.28 -0.55 -0.08 0.21 0.35 -0.04 0.13 0.21 28 1 0.02 0.03 -0.05 0.09 0.01 0.01 -0.01 0.03 -0.03 29 8 -0.01 -0.04 -0.01 -0.04 -0.19 -0.03 0.01 0.03 0.00 30 1 0.01 -0.02 -0.01 -0.03 -0.17 -0.02 0.00 0.03 0.00 31 1 0.02 0.01 0.00 -0.07 -0.01 0.00 0.01 0.00 0.00 32 1 -0.01 0.01 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 33 1 -0.01 0.01 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 887.9061 892.4326 944.3029 Red. masses -- 5.1635 1.3803 2.7620 Frc consts -- 2.3984 0.6477 1.4511 IR Inten -- 5.7484 0.2126 36.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.01 0.00 0.00 -0.14 -0.01 0.00 2 8 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.04 0.09 0.01 3 6 -0.03 0.04 -0.01 0.00 0.00 0.03 0.11 -0.06 -0.01 4 6 -0.10 0.03 0.00 -0.01 0.00 0.01 0.16 -0.02 0.00 5 6 -0.10 -0.01 0.01 -0.01 0.01 -0.04 0.05 -0.04 -0.01 6 6 -0.03 0.08 -0.02 0.00 -0.01 0.08 -0.03 0.12 0.02 7 6 0.02 0.03 -0.01 0.00 -0.01 0.06 0.04 0.05 0.01 8 6 0.08 0.03 0.05 0.01 0.03 -0.13 -0.08 -0.08 -0.01 9 1 0.09 0.06 -0.28 0.01 -0.12 0.75 -0.08 -0.09 0.00 10 1 0.00 0.02 0.13 0.00 0.07 -0.39 0.36 -0.02 -0.02 11 1 0.06 0.14 0.20 0.01 0.09 -0.45 -0.05 0.11 0.02 12 6 -0.01 -0.16 -0.02 0.00 -0.01 0.00 -0.13 -0.11 -0.01 13 7 0.26 0.17 0.03 0.02 0.01 0.01 -0.01 0.06 0.00 14 6 0.07 -0.02 -0.09 0.01 -0.01 -0.02 -0.01 0.00 -0.02 15 6 0.03 -0.15 0.12 0.00 -0.01 0.01 0.01 -0.03 -0.04 16 6 -0.06 -0.20 0.13 0.00 -0.02 0.01 -0.01 0.03 0.07 17 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.14 0.17 -0.08 -0.01 0.02 0.00 0.01 0.00 0.02 19 6 -0.04 0.12 -0.04 0.00 0.01 0.00 0.01 -0.02 0.00 20 1 0.04 0.09 -0.08 0.01 0.00 -0.02 0.01 0.04 0.12 21 1 -0.21 -0.06 -0.29 -0.02 -0.02 -0.06 0.06 -0.05 -0.12 22 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.13 -0.03 0.02 -0.02 0.00 0.00 -0.08 -0.01 0.03 24 1 -0.08 -0.01 0.03 -0.01 0.00 0.01 -0.02 0.00 0.04 25 1 0.02 0.01 0.02 0.01 0.01 0.00 0.08 0.02 0.03 26 1 -0.22 -0.28 -0.14 -0.01 -0.04 -0.03 0.08 -0.24 -0.43 27 1 0.08 -0.20 0.01 0.01 -0.02 0.00 -0.06 0.15 0.30 28 1 -0.22 -0.11 -0.04 -0.02 -0.02 0.08 -0.36 -0.07 -0.01 29 8 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 30 1 0.08 0.09 0.01 0.01 0.01 0.02 -0.15 -0.23 -0.04 31 1 0.12 0.03 0.00 0.01 0.00 0.03 -0.22 -0.05 -0.01 32 1 0.02 0.02 0.01 0.00 0.00 -0.01 -0.06 -0.04 -0.01 33 1 0.02 0.02 0.00 0.01 0.01 0.00 -0.06 -0.04 -0.01 40 41 42 A A A Frequencies -- 954.8722 966.1473 967.6526 Red. masses -- 1.4668 1.2741 1.3060 Frc consts -- 0.7880 0.7007 0.7205 IR Inten -- 5.4121 0.4520 2.8428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 8 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.03 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.05 -0.01 0.00 0.01 0.00 0.02 -0.02 0.00 0.02 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.04 0.00 0.00 0.02 -0.08 0.00 0.00 -0.07 7 6 0.01 0.02 0.01 0.00 -0.01 0.07 -0.01 -0.02 0.06 8 6 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 9 1 -0.02 -0.03 0.01 0.00 -0.03 0.14 0.01 -0.01 0.11 10 1 0.11 0.00 -0.04 0.02 0.08 -0.48 -0.04 0.06 -0.39 11 1 -0.01 0.03 0.04 0.00 -0.08 0.57 0.00 -0.09 0.48 12 6 -0.05 -0.04 0.01 -0.01 -0.01 0.02 0.02 0.01 0.00 13 7 0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.03 15 6 -0.02 0.05 0.09 0.00 -0.01 0.01 0.00 0.00 -0.02 16 6 0.02 -0.05 -0.10 0.00 0.00 0.01 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.01 0.04 0.07 19 6 0.01 -0.01 -0.01 -0.01 0.03 0.06 0.02 -0.04 -0.08 20 1 0.01 0.02 0.07 0.05 -0.19 -0.39 -0.07 0.24 0.48 21 1 0.04 -0.07 -0.14 -0.06 0.19 0.37 0.07 -0.22 -0.43 22 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 23 1 0.04 -0.01 -0.02 0.02 -0.02 -0.01 -0.03 0.02 0.02 24 1 0.03 0.00 -0.03 0.04 0.00 -0.02 -0.04 0.00 0.02 25 1 -0.07 -0.02 -0.02 -0.05 -0.03 -0.01 0.06 0.03 0.01 26 1 -0.11 0.32 0.58 -0.02 0.00 0.00 0.02 -0.02 -0.03 27 1 0.11 -0.32 -0.55 0.01 -0.02 -0.03 -0.02 0.06 0.08 28 1 -0.12 -0.02 -0.05 -0.03 0.02 -0.12 0.05 0.01 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 -0.07 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.00 31 1 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 32 1 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1014.1442 1023.7886 1035.5484 Red. masses -- 1.5028 1.4779 2.6854 Frc consts -- 0.9106 0.9127 1.6967 IR Inten -- 3.8835 3.3560 1.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 11 1 0.00 0.01 -0.08 0.00 -0.01 0.08 0.00 0.00 -0.01 12 6 0.01 -0.02 0.12 0.00 0.02 -0.14 0.00 0.01 0.01 13 7 0.00 0.00 -0.05 0.00 -0.01 0.06 -0.02 -0.01 -0.01 14 6 0.00 0.04 0.01 -0.02 0.00 -0.03 0.01 0.01 0.01 15 6 0.04 -0.04 0.02 0.02 0.00 0.01 -0.06 0.16 -0.10 16 6 0.00 -0.03 0.02 0.02 -0.02 0.01 0.02 -0.17 0.09 17 6 -0.01 0.04 -0.02 0.00 0.03 -0.01 0.03 0.02 0.01 18 6 0.02 -0.05 0.04 0.01 -0.04 0.02 -0.06 0.14 -0.09 19 6 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.18 0.09 20 1 -0.20 0.06 0.02 -0.10 0.00 -0.05 0.34 -0.26 0.17 21 1 0.01 -0.09 0.00 -0.02 -0.08 0.03 0.15 0.34 -0.12 22 6 -0.02 0.10 -0.05 -0.02 0.08 -0.05 -0.02 0.01 -0.02 23 1 -0.37 -0.25 0.02 -0.36 -0.23 0.02 -0.16 -0.06 0.02 24 1 0.50 0.04 0.10 0.44 0.04 0.09 0.06 0.01 0.04 25 1 -0.02 -0.19 0.11 -0.01 -0.17 0.10 0.02 -0.04 0.03 26 1 -0.04 -0.02 0.01 0.05 -0.02 0.04 0.30 -0.21 0.20 27 1 0.09 0.03 0.03 0.08 0.03 -0.04 0.22 0.42 -0.17 28 1 0.02 0.10 -0.60 0.02 -0.12 0.70 0.03 0.01 -0.08 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1074.1443 1105.6314 1122.2241 Red. masses -- 1.5099 1.9682 4.5262 Frc consts -- 1.0264 1.4176 3.3584 IR Inten -- 16.7881 19.0187 78.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.03 -0.01 -0.29 -0.06 -0.01 2 8 0.00 0.00 0.00 0.06 0.00 0.00 0.32 0.04 0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.00 0.05 -0.10 -0.02 4 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.13 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 0.05 0.01 -0.13 0.03 0.01 6 6 0.00 0.00 0.00 0.15 -0.04 -0.01 -0.01 -0.06 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 -0.03 0.12 0.02 8 6 0.00 0.00 0.00 -0.16 0.07 0.01 0.10 -0.04 0.00 9 1 0.00 0.00 0.00 -0.31 0.54 0.09 0.19 -0.31 -0.05 10 1 0.00 0.00 0.00 -0.07 -0.09 -0.02 -0.50 0.25 0.04 11 1 0.00 0.00 0.00 0.57 0.38 0.06 -0.12 -0.17 -0.03 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.05 0.01 13 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.00 0.05 0.01 0.01 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 0.01 17 6 -0.02 0.06 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.02 -0.03 -0.01 0.00 0.00 -0.02 0.01 -0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 -0.02 0.02 -0.01 -0.03 0.01 -0.01 -0.08 0.03 -0.02 21 1 -0.03 0.05 0.13 -0.01 0.00 0.00 -0.03 0.00 -0.01 22 6 0.02 -0.07 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.44 0.09 0.17 0.01 0.00 0.00 0.01 0.00 0.00 24 1 -0.29 0.01 0.27 0.00 0.00 0.00 0.01 0.00 0.00 25 1 0.66 0.22 0.14 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.08 0.13 -0.02 0.00 0.00 -0.02 -0.02 0.00 27 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.02 28 1 0.00 0.00 -0.02 0.06 -0.02 0.00 0.23 0.03 0.01 29 8 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 0.00 0.12 0.21 0.03 31 1 0.00 0.00 0.00 0.04 0.01 0.00 -0.18 -0.01 0.00 32 1 0.00 0.00 0.00 -0.09 0.01 0.02 -0.17 -0.05 0.01 33 1 0.00 0.00 0.00 -0.09 0.01 -0.01 -0.18 -0.05 -0.03 49 50 51 A A A Frequencies -- 1146.3659 1186.8048 1197.3366 Red. masses -- 1.2706 1.2645 1.1804 Frc consts -- 0.9838 1.0494 0.9970 IR Inten -- 6.7317 0.7038 18.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.05 -0.01 2 8 0.00 0.00 0.00 0.00 -0.01 0.06 0.04 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.11 0.35 0.06 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.66 -0.17 -0.02 11 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.35 -0.36 -0.06 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 7 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.06 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.52 -0.06 0.10 0.00 0.00 0.00 -0.05 0.01 -0.01 21 1 -0.42 -0.31 0.09 0.00 0.00 0.00 0.01 0.02 -0.01 22 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.13 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 25 1 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.42 -0.03 0.09 0.00 0.00 0.00 0.04 -0.01 0.01 27 1 -0.35 -0.22 0.08 0.00 0.00 0.00 -0.04 -0.04 0.01 28 1 -0.03 0.02 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.02 0.10 0.17 0.03 31 1 0.00 0.00 0.00 -0.01 -0.04 0.26 0.20 0.06 0.01 32 1 0.00 0.00 0.00 0.62 0.15 0.21 -0.13 0.05 0.03 33 1 0.00 0.00 0.00 -0.62 -0.21 0.14 -0.12 0.06 -0.02 52 53 54 A A A Frequencies -- 1205.0569 1221.0853 1239.0733 Red. masses -- 1.2771 1.4061 3.9568 Frc consts -- 1.0927 1.2353 3.5792 IR Inten -- 7.7484 4.0384 11.7307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.02 -0.12 -0.02 -0.02 0.03 0.01 2 8 0.02 0.01 0.00 0.01 0.06 0.01 0.02 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.02 0.06 0.01 -0.01 -0.02 0.00 4 6 -0.02 0.00 0.00 0.00 -0.04 -0.01 -0.05 0.02 0.00 5 6 0.02 0.00 0.00 0.05 -0.03 0.00 0.08 0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.04 0.01 0.03 0.00 0.00 7 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 9 1 0.00 0.02 0.00 0.08 -0.30 -0.05 -0.04 0.18 0.03 10 1 0.00 -0.01 0.00 -0.17 0.02 0.00 -0.13 0.01 0.00 11 1 -0.02 -0.02 -0.01 0.13 0.17 0.03 -0.08 -0.12 -0.02 12 6 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.07 0.00 13 7 0.04 0.03 0.00 0.00 0.01 0.00 0.06 0.07 0.00 14 6 -0.09 -0.01 0.00 -0.03 -0.01 0.00 -0.17 -0.03 -0.01 15 6 0.03 0.02 -0.01 -0.02 -0.01 0.00 -0.15 0.00 -0.03 16 6 -0.04 0.03 -0.02 0.02 0.01 0.00 0.11 0.05 -0.01 17 6 0.01 0.01 0.00 0.01 0.00 0.00 0.33 0.10 0.00 18 6 0.00 -0.05 0.03 0.02 0.00 0.00 0.11 0.00 0.02 19 6 0.02 -0.02 0.01 -0.02 0.00 0.00 -0.09 -0.09 0.03 20 1 0.48 -0.12 0.13 -0.08 0.01 -0.02 -0.36 -0.05 -0.04 21 1 -0.23 -0.26 0.10 0.09 0.07 -0.02 0.03 -0.10 0.05 22 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.14 -0.04 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.08 0.02 24 1 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.27 -0.03 -0.03 25 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.19 -0.06 -0.03 26 1 -0.45 0.12 -0.15 0.12 -0.01 0.03 0.00 0.09 -0.06 27 1 0.41 0.36 -0.11 -0.07 -0.05 0.02 -0.38 -0.16 0.06 28 1 0.04 -0.03 -0.02 -0.08 0.00 -0.01 0.00 -0.06 -0.07 29 8 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 30 1 0.05 0.09 0.01 0.02 0.05 0.01 0.15 0.26 0.04 31 1 0.09 0.03 0.01 0.64 0.19 0.04 -0.19 -0.05 -0.01 32 1 -0.06 0.02 0.02 -0.33 0.16 0.10 0.07 -0.05 -0.03 33 1 -0.06 0.03 -0.01 -0.34 0.18 -0.05 0.08 -0.05 0.01 55 56 57 A A A Frequencies -- 1244.0208 1268.0455 1280.3487 Red. masses -- 2.2104 4.0103 2.2069 Frc consts -- 2.0155 3.7992 2.1315 IR Inten -- 53.6159 111.9555 62.6027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.10 -0.03 0.00 0.01 0.02 0.00 2 8 -0.02 0.01 0.00 -0.15 0.10 0.01 -0.01 0.02 0.00 3 6 0.01 0.02 0.00 0.24 -0.10 -0.01 0.03 -0.06 -0.01 4 6 0.04 -0.03 0.00 0.01 0.23 0.04 -0.12 -0.12 -0.02 5 6 -0.09 -0.03 -0.01 -0.01 0.10 0.02 0.15 -0.08 -0.01 6 6 -0.03 -0.01 0.00 0.09 -0.06 -0.01 0.05 0.10 0.02 7 6 0.02 0.02 0.00 -0.04 0.07 0.01 -0.07 0.00 0.00 8 6 -0.01 0.00 0.00 -0.03 -0.14 -0.02 0.06 -0.04 -0.01 9 1 0.03 -0.15 -0.02 -0.07 -0.02 0.00 -0.08 0.47 0.08 10 1 0.16 -0.02 0.00 -0.33 0.14 0.02 -0.21 0.04 0.01 11 1 0.07 0.11 0.02 -0.28 -0.47 -0.08 0.03 0.08 0.01 12 6 0.00 0.07 0.00 -0.06 -0.02 0.00 -0.03 0.01 0.00 13 7 -0.06 -0.07 0.00 -0.02 -0.01 0.00 -0.05 -0.05 0.00 14 6 0.19 0.03 0.01 0.06 0.03 -0.01 0.09 0.01 0.01 15 6 -0.01 0.05 -0.02 0.01 0.00 0.00 0.03 0.02 0.00 16 6 -0.03 -0.03 0.01 -0.01 -0.02 0.01 -0.03 -0.02 0.00 17 6 0.16 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 6 -0.03 0.02 -0.01 -0.02 0.00 0.00 -0.02 0.01 -0.01 19 6 0.01 -0.04 0.02 0.02 0.00 0.01 0.01 0.00 0.00 20 1 -0.19 0.02 -0.03 -0.01 0.00 -0.01 -0.04 0.02 -0.02 21 1 -0.44 -0.35 0.09 -0.08 -0.05 0.01 -0.10 -0.06 0.01 22 6 -0.06 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.12 -0.06 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 24 1 -0.13 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 25 1 -0.10 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.50 0.07 -0.14 -0.10 0.00 -0.02 -0.12 0.00 -0.02 27 1 -0.08 -0.03 -0.02 -0.04 -0.05 0.01 0.01 -0.02 -0.02 28 1 0.01 0.07 0.04 0.06 -0.04 0.01 -0.50 0.08 0.05 29 8 0.02 0.02 0.00 -0.05 -0.14 -0.02 -0.02 0.07 0.01 30 1 -0.16 -0.27 -0.04 0.23 0.31 0.05 0.24 0.48 0.08 31 1 0.14 0.04 0.01 0.13 0.00 0.00 -0.14 -0.06 -0.01 32 1 -0.05 0.03 0.02 -0.21 0.11 0.02 -0.01 0.00 -0.02 33 1 -0.05 0.04 -0.01 -0.21 0.11 0.01 -0.01 -0.01 0.01 58 59 60 A A A Frequencies -- 1301.8966 1329.6752 1337.7079 Red. masses -- 3.7812 2.0170 2.2716 Frc consts -- 3.7760 2.1011 2.3950 IR Inten -- 257.7784 111.0461 30.7446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.03 0.03 0.01 -0.01 0.03 0.00 2 8 0.08 -0.05 -0.01 0.03 -0.05 -0.01 0.01 -0.03 -0.01 3 6 -0.19 0.06 0.01 0.05 0.12 0.02 0.06 0.09 0.02 4 6 0.09 0.06 0.01 0.02 0.08 0.01 -0.01 0.02 0.00 5 6 0.21 0.23 0.04 0.03 -0.06 -0.01 0.01 -0.09 -0.02 6 6 0.01 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 6 0.05 -0.13 -0.02 -0.04 -0.01 0.00 -0.05 0.01 0.00 8 6 -0.04 0.09 0.01 -0.05 0.00 0.00 -0.03 -0.01 0.00 9 1 0.06 -0.28 -0.05 0.08 -0.48 -0.08 0.06 -0.32 -0.05 10 1 -0.39 -0.03 -0.01 0.28 -0.10 -0.01 0.29 -0.08 -0.01 11 1 -0.28 -0.36 -0.06 0.15 0.14 0.02 0.17 0.19 0.03 12 6 -0.14 -0.06 -0.01 0.01 0.02 0.01 0.03 0.03 0.00 13 7 -0.05 -0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.01 14 6 0.10 0.08 -0.03 0.03 -0.12 0.07 -0.02 0.18 -0.10 15 6 0.03 0.00 0.01 0.02 0.04 -0.02 -0.03 -0.05 0.03 16 6 -0.01 -0.04 0.02 -0.06 0.02 -0.02 0.09 -0.04 0.04 17 6 -0.02 0.01 -0.01 0.01 -0.05 0.03 -0.02 0.06 -0.03 18 6 -0.05 0.00 -0.01 0.04 0.05 -0.02 -0.07 -0.08 0.03 19 6 0.05 -0.01 0.02 -0.03 0.03 -0.02 0.05 -0.03 0.02 20 1 0.04 -0.01 0.01 -0.21 0.07 -0.07 0.31 -0.09 0.10 21 1 -0.08 -0.03 0.00 -0.15 -0.12 0.03 0.23 0.19 -0.05 22 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 23 1 0.02 0.00 0.00 -0.02 -0.02 -0.01 0.03 0.03 0.01 24 1 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 25 1 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.03 -0.03 26 1 -0.22 0.00 -0.04 0.17 -0.02 0.05 -0.31 0.04 -0.08 27 1 -0.11 -0.15 0.02 0.15 0.16 -0.06 -0.23 -0.23 0.09 28 1 -0.40 -0.02 0.03 -0.21 0.06 -0.01 0.06 0.02 0.03 29 8 -0.01 -0.05 -0.01 -0.06 -0.06 -0.01 -0.04 -0.02 0.00 30 1 0.06 0.07 0.01 0.26 0.45 0.07 0.19 0.35 0.06 31 1 0.09 0.06 0.01 -0.11 -0.01 0.00 -0.10 -0.01 0.00 32 1 0.09 -0.05 0.00 0.08 -0.07 -0.04 0.05 -0.05 -0.04 33 1 0.09 -0.04 -0.02 0.08 -0.08 0.02 0.05 -0.05 0.02 61 62 63 A A A Frequencies -- 1347.5774 1419.8385 1424.5831 Red. masses -- 1.8866 2.1086 1.8453 Frc consts -- 2.0185 2.5045 2.2064 IR Inten -- 1.9486 47.8996 28.4154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.00 -0.01 0.01 0.00 2 8 0.00 0.00 0.00 -0.02 0.04 0.01 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.05 -0.14 -0.02 0.03 0.09 0.01 4 6 0.00 0.00 0.00 0.11 -0.06 -0.01 -0.05 -0.06 -0.01 5 6 0.01 0.00 0.00 0.02 0.02 0.00 0.05 -0.02 0.00 6 6 0.00 0.00 0.00 -0.14 -0.08 -0.01 0.08 0.06 0.01 7 6 0.00 0.00 0.00 0.10 0.03 0.00 -0.08 -0.03 0.00 8 6 0.00 0.00 0.00 0.01 0.09 0.01 0.00 -0.04 -0.01 9 1 0.00 0.00 0.00 0.04 0.01 0.00 0.00 -0.06 -0.01 10 1 0.00 0.00 0.00 0.02 0.06 0.01 0.01 -0.06 -0.01 11 1 0.01 0.01 0.00 0.23 0.31 0.05 -0.11 -0.14 -0.02 12 6 -0.01 0.00 0.00 -0.03 -0.03 -0.01 -0.07 -0.08 -0.01 13 7 0.00 0.00 0.00 -0.04 0.05 0.01 -0.08 0.09 0.02 14 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.04 0.01 -0.01 15 6 -0.08 -0.08 0.03 0.02 0.01 0.00 0.05 0.02 0.00 16 6 0.04 -0.02 0.02 -0.02 -0.01 0.00 -0.05 -0.02 0.00 17 6 -0.06 0.17 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.03 -0.04 0.01 0.01 0.01 0.00 0.03 0.03 -0.01 19 6 0.12 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 -0.39 0.09 -0.11 -0.02 0.00 0.00 -0.03 -0.01 -0.01 21 1 -0.34 -0.31 0.10 -0.05 -0.04 0.01 -0.13 -0.11 0.03 22 6 0.02 -0.05 0.03 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.11 0.12 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 24 1 -0.13 -0.03 -0.06 -0.01 0.00 0.00 -0.02 0.00 -0.01 25 1 -0.01 0.14 -0.10 0.00 0.00 0.00 -0.02 0.00 -0.02 26 1 0.43 -0.10 0.13 0.01 -0.01 0.01 0.04 -0.04 0.03 27 1 0.36 0.30 -0.10 -0.04 -0.04 0.02 -0.09 -0.10 0.04 28 1 0.02 -0.01 0.00 0.46 -0.12 -0.02 0.87 -0.25 -0.04 29 8 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.02 0.00 30 1 0.02 0.03 0.01 0.33 0.60 0.10 -0.03 -0.03 0.00 31 1 -0.01 0.00 0.00 -0.07 -0.05 -0.01 0.00 0.02 0.00 32 1 0.00 0.00 0.00 -0.13 0.04 -0.01 0.06 -0.03 -0.01 33 1 0.00 0.00 0.00 -0.13 0.03 0.02 0.06 -0.03 0.00 64 65 66 A A A Frequencies -- 1443.1274 1458.6124 1498.2828 Red. masses -- 1.2449 2.6729 1.3592 Frc consts -- 1.5276 3.3506 1.7977 IR Inten -- 2.4214 0.5474 75.7932 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 0.10 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 -0.07 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.06 0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.28 -0.04 10 1 0.00 0.00 0.00 0.02 0.00 0.00 0.09 -0.07 -0.01 11 1 0.00 0.00 0.00 0.03 0.03 0.00 -0.04 -0.09 -0.01 12 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 13 7 0.00 0.00 0.00 0.01 -0.04 0.01 0.02 -0.01 0.00 14 6 0.00 0.00 0.00 -0.03 0.10 -0.05 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.16 0.02 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.15 -0.06 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.00 -0.02 0.11 -0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.16 0.02 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.16 -0.06 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.00 0.32 -0.18 0.15 0.01 0.00 0.00 21 1 0.02 0.01 0.00 -0.19 -0.32 0.13 0.01 0.01 0.00 22 6 0.14 0.03 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 23 1 -0.48 -0.13 0.25 -0.02 0.15 0.10 0.00 0.00 0.00 24 1 -0.53 0.10 0.04 0.03 -0.06 -0.13 0.00 0.00 0.00 25 1 -0.50 -0.26 -0.23 -0.04 0.25 -0.17 0.00 0.00 0.00 26 1 0.03 0.00 0.01 0.38 -0.18 0.17 0.01 0.00 0.00 27 1 0.02 0.01 0.00 -0.18 -0.29 0.12 0.01 0.01 0.00 28 1 -0.03 0.01 0.00 -0.23 0.06 0.04 -0.06 0.00 0.00 29 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 30 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.05 -0.09 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.28 -0.03 32 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.49 0.09 -0.13 33 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.48 0.03 0.15 67 68 69 A A A Frequencies -- 1517.5894 1518.7722 1522.7233 Red. masses -- 1.0510 1.0509 1.3739 Frc consts -- 1.4262 1.4282 1.8769 IR Inten -- 5.2982 7.3296 13.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.03 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.07 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.02 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.05 -0.01 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.23 0.03 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.16 -0.12 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 17 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.00 21 1 -0.03 -0.03 0.01 0.00 0.00 0.00 0.07 0.07 -0.02 22 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.04 0.01 23 1 0.18 0.56 0.07 0.00 0.00 0.00 -0.28 0.33 0.27 24 1 0.11 0.04 0.70 0.00 0.00 0.00 0.37 -0.08 -0.10 25 1 -0.22 -0.32 0.01 0.00 0.00 0.00 -0.18 0.42 -0.37 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.14 0.02 31 1 0.00 0.00 0.00 0.02 0.13 -0.71 0.09 0.06 0.04 32 1 0.00 0.00 0.00 0.34 -0.34 -0.14 0.00 -0.10 -0.09 33 1 0.00 0.00 0.00 -0.34 0.32 -0.01 0.03 -0.16 0.06 70 71 72 A A A Frequencies -- 1523.4441 1527.2381 1538.9154 Red. masses -- 1.6567 2.4718 1.1789 Frc consts -- 2.2654 3.3968 1.6450 IR Inten -- 66.0911 100.2024 1.9664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.05 0.02 0.00 0.02 0.05 0.01 2 8 0.03 0.00 0.00 -0.06 0.04 0.00 0.02 0.01 0.00 3 6 -0.08 -0.02 0.00 0.11 -0.10 -0.02 -0.05 -0.01 0.00 4 6 -0.02 0.11 0.02 -0.08 -0.11 -0.02 0.00 0.06 0.01 5 6 0.09 -0.01 0.00 0.03 0.17 0.03 0.03 -0.03 -0.01 6 6 -0.01 -0.05 -0.01 0.02 -0.11 -0.02 -0.01 -0.01 0.00 7 6 -0.09 0.06 0.01 -0.14 0.03 0.00 -0.01 0.02 0.00 8 6 0.07 -0.03 -0.01 0.03 0.09 0.01 0.02 -0.03 0.00 9 1 0.03 0.12 0.02 0.16 -0.30 -0.05 -0.02 0.13 0.02 10 1 0.26 -0.03 0.00 0.46 -0.13 -0.02 0.03 0.02 0.00 11 1 0.20 0.16 0.03 0.19 0.05 0.01 0.06 0.06 0.01 12 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 13 7 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 14 6 0.00 -0.03 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 15 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 17 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 18 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.06 0.03 -0.03 -0.01 0.01 -0.01 -0.03 0.00 -0.01 21 1 -0.01 0.02 -0.01 0.01 0.01 0.00 -0.03 -0.02 0.00 22 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.23 0.26 0.22 -0.05 0.06 0.05 0.00 0.00 0.00 24 1 0.31 -0.07 -0.10 0.07 -0.01 -0.02 0.00 0.00 0.00 25 1 -0.14 0.35 -0.30 -0.03 0.07 -0.07 0.00 0.00 0.00 26 1 -0.13 0.02 -0.04 -0.01 0.00 0.00 -0.03 0.00 -0.01 27 1 -0.07 -0.03 0.00 0.00 0.01 0.00 -0.03 -0.02 0.01 28 1 0.04 -0.02 -0.01 -0.11 -0.01 -0.01 0.02 -0.01 0.00 29 8 0.01 -0.03 0.00 0.03 0.04 0.01 0.00 -0.01 0.00 30 1 -0.09 -0.19 -0.03 -0.04 -0.06 -0.01 -0.04 -0.09 -0.01 31 1 -0.20 -0.12 -0.07 0.40 0.23 0.08 0.19 0.11 0.03 32 1 -0.04 0.17 0.14 0.23 -0.19 -0.08 -0.25 -0.40 -0.47 33 1 -0.09 0.26 -0.09 0.27 -0.24 0.02 -0.24 -0.54 0.31 73 74 75 A A A Frequencies -- 1555.4600 1619.0414 1643.3283 Red. masses -- 2.5626 5.5407 6.4682 Frc consts -- 3.6530 8.5571 10.2916 IR Inten -- 47.5255 2.7033 70.3456 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 0.02 0.01 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 3 6 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 0.31 0.05 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.11 -0.21 -0.03 5 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.24 0.04 6 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.11 -0.17 -0.03 7 6 -0.04 0.02 0.00 -0.01 0.00 0.00 0.01 0.13 0.02 8 6 0.02 -0.02 0.00 0.00 0.01 0.00 0.05 -0.35 -0.06 9 1 0.01 0.05 0.01 0.01 -0.01 0.00 -0.22 0.50 0.08 10 1 0.08 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.16 0.03 11 1 0.05 0.03 0.00 -0.01 -0.01 0.00 0.20 0.16 0.03 12 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.16 0.08 0.01 13 7 -0.04 0.00 0.00 -0.01 0.03 -0.01 0.14 -0.08 -0.01 14 6 0.17 0.04 0.00 0.07 -0.27 0.15 -0.06 -0.02 0.00 15 6 -0.09 -0.12 0.05 0.08 0.20 -0.09 0.06 0.02 -0.01 16 6 -0.09 0.07 -0.05 0.09 -0.15 0.09 -0.07 0.00 -0.01 17 6 0.15 0.03 0.01 -0.05 0.29 -0.16 0.05 0.01 0.00 18 6 -0.05 -0.10 0.04 -0.07 -0.21 0.10 -0.06 -0.03 0.01 19 6 -0.13 0.06 -0.05 -0.11 0.15 -0.09 0.05 0.01 0.01 20 1 0.43 -0.05 0.10 0.26 0.08 0.00 -0.05 0.03 -0.02 21 1 0.35 0.25 -0.07 0.33 0.13 -0.01 0.07 0.07 -0.03 22 6 -0.03 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 23 1 -0.06 0.02 0.02 0.25 -0.03 -0.12 -0.01 0.01 0.01 24 1 0.00 -0.01 0.01 -0.29 0.02 0.09 0.00 0.00 0.01 25 1 -0.05 0.01 -0.03 0.07 -0.17 0.14 -0.02 -0.01 -0.01 26 1 0.42 -0.02 0.09 -0.22 -0.09 0.01 0.09 -0.03 0.04 27 1 0.40 0.28 -0.11 -0.30 -0.11 0.03 -0.04 -0.05 0.04 28 1 0.09 -0.04 0.02 0.04 -0.01 -0.05 0.07 0.04 -0.01 29 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 30 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.08 0.16 0.03 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.06 -0.01 32 1 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.08 0.00 -0.05 33 1 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.09 -0.01 0.04 76 77 78 A A A Frequencies -- 1659.0735 1673.0339 1697.9443 Red. masses -- 5.7426 6.0346 6.9522 Frc consts -- 9.3131 9.9520 11.8092 IR Inten -- 11.6229 15.4097 97.7891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.07 0.06 0.01 -0.21 -0.10 -0.02 0.05 0.07 0.01 4 6 0.15 -0.09 -0.01 0.32 -0.04 0.00 -0.03 -0.05 -0.01 5 6 -0.11 0.12 0.02 -0.22 -0.01 0.00 -0.05 0.12 0.02 6 6 0.07 -0.03 0.00 0.26 0.14 0.02 -0.04 -0.09 -0.01 7 6 -0.12 0.05 0.01 -0.28 -0.01 0.00 0.03 0.03 0.01 8 6 0.06 -0.10 -0.02 0.12 0.02 0.00 -0.01 -0.06 -0.01 9 1 -0.02 0.16 0.03 0.13 0.03 0.00 -0.05 0.06 0.01 10 1 0.14 -0.02 0.00 0.27 -0.16 -0.02 0.02 0.04 0.01 11 1 0.01 -0.11 -0.02 -0.17 -0.34 -0.06 0.07 0.02 0.00 12 6 0.14 -0.09 -0.02 0.01 0.03 0.01 0.42 -0.27 -0.04 13 7 -0.10 0.06 0.01 0.05 -0.03 0.00 -0.31 0.20 0.03 14 6 0.14 0.01 0.01 -0.09 0.00 -0.01 -0.04 0.01 -0.01 15 6 -0.19 -0.07 0.01 0.09 0.04 -0.01 0.11 0.05 0.00 16 6 0.26 -0.01 0.05 -0.11 0.01 -0.02 -0.14 0.00 -0.03 17 6 -0.19 -0.02 -0.02 0.08 0.01 0.01 0.09 0.01 0.01 18 6 0.22 0.11 -0.02 -0.09 -0.04 0.01 -0.13 -0.06 0.01 19 6 -0.22 -0.01 -0.04 0.11 0.00 0.02 0.16 0.00 0.03 20 1 0.21 -0.11 0.09 -0.12 0.05 -0.05 -0.15 0.07 -0.07 21 1 -0.20 -0.26 0.10 0.07 0.10 -0.04 0.08 0.13 -0.05 22 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.05 -0.03 -0.03 -0.02 0.01 0.01 -0.02 0.01 0.01 24 1 -0.01 0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 25 1 0.06 0.01 0.03 -0.03 0.00 -0.01 -0.02 0.00 -0.01 26 1 -0.34 0.10 -0.12 0.13 -0.04 0.05 0.15 -0.05 0.05 27 1 0.11 0.19 -0.11 -0.06 -0.09 0.05 -0.05 -0.11 0.02 28 1 -0.27 -0.02 0.01 -0.06 0.05 0.00 -0.59 -0.10 0.00 29 8 -0.03 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 30 1 0.11 0.19 0.03 0.21 0.39 0.06 -0.02 -0.04 -0.01 31 1 -0.03 -0.02 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 32 1 -0.03 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 33 1 -0.03 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3033.5374 3037.1358 3088.3831 Red. masses -- 1.0338 1.0412 1.0863 Frc consts -- 5.6050 5.6585 6.1046 IR Inten -- 64.9099 49.2921 27.3353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -0.05 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.18 -0.13 0.39 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.04 0.42 -0.03 0.00 0.00 0.00 25 1 0.01 -0.01 -0.01 0.38 -0.35 -0.60 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.97 0.16 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.14 -0.28 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.17 0.42 -0.49 0.00 -0.01 0.01 0.00 0.00 0.00 33 1 0.16 0.24 0.60 0.00 0.00 -0.01 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3092.9681 3095.1517 3121.3653 Red. masses -- 1.0951 1.1072 1.1024 Frc consts -- 6.1722 6.2493 6.3279 IR Inten -- 24.2508 37.7073 17.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 22 6 0.00 0.04 0.08 0.00 0.00 0.00 0.02 -0.08 0.04 23 1 -0.29 0.21 -0.55 0.00 0.00 0.00 -0.26 0.17 -0.52 24 1 -0.05 -0.45 0.06 0.00 0.00 0.00 0.09 0.78 -0.06 25 1 0.30 -0.26 -0.44 0.00 0.00 0.00 -0.03 0.01 0.06 26 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.18 -0.46 0.50 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.17 0.28 0.63 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3162.2934 3174.2338 3175.6311 Red. masses -- 1.1010 1.0879 1.0885 Frc consts -- 6.4868 6.4584 6.4674 IR Inten -- 24.2001 20.7448 30.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 -0.02 -0.07 0.03 0.00 -0.01 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 0.01 -0.01 0.01 -0.05 0.05 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 20 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.08 0.23 -0.10 21 1 0.00 0.00 0.00 -0.13 0.12 -0.09 0.62 -0.57 0.41 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 24 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.27 0.79 -0.38 0.05 0.15 -0.07 27 1 0.00 0.00 0.00 0.22 -0.20 0.16 0.07 -0.06 0.05 28 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.43 -0.84 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 -0.12 0.16 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.05 -0.06 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3199.1768 3199.9616 3209.1712 Red. masses -- 1.0876 1.0927 1.0930 Frc consts -- 6.5583 6.5924 6.6321 IR Inten -- 10.4962 11.5531 10.1248 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.32 -0.10 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.22 0.87 0.14 0.01 0.03 0.01 0.00 0.00 0.00 11 1 0.16 -0.15 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.05 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.03 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.07 0.03 20 1 0.00 0.00 0.00 -0.02 -0.06 0.03 0.29 0.83 -0.37 21 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.17 0.16 -0.11 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.01 -0.10 -0.30 0.14 -0.01 -0.04 0.02 27 1 -0.02 0.02 -0.02 0.61 -0.55 0.43 0.03 -0.03 0.03 28 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3222.0655 3231.8259 3695.0034 Red. masses -- 1.0914 1.0934 1.0647 Frc consts -- 6.6758 6.7287 8.5646 IR Inten -- 11.1598 6.7893 134.6610 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 0.00 -0.06 0.05 0.01 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.00 8 6 -0.08 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.88 0.25 0.05 -0.17 -0.05 -0.01 0.00 0.00 0.00 10 1 0.06 0.26 0.04 -0.07 -0.28 -0.05 0.00 0.00 0.00 11 1 0.19 -0.18 -0.03 0.68 -0.63 -0.10 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 -0.52 -0.08 31 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.02 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1249.539626 12263.190263 13300.160648 X 0.999994 0.003509 0.000658 Y -0.003502 0.999940 -0.010339 Z -0.000694 0.010337 0.999946 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06932 0.00706 0.00651 Rotational constants (GHZ): 1.44432 0.14717 0.13569 Zero-point vibrational energy 704167.0 (Joules/Mol) 168.29995 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.70 48.45 52.79 67.20 98.42 (Kelvin) 156.00 214.57 268.23 272.91 322.14 330.36 360.22 403.36 466.81 488.24 518.74 549.08 610.35 671.35 677.87 698.87 748.40 766.54 792.06 833.61 851.80 911.63 945.86 1030.62 1049.35 1062.46 1130.33 1156.99 1203.26 1215.73 1222.71 1277.50 1284.01 1358.64 1373.85 1390.07 1392.23 1459.13 1473.00 1489.92 1545.45 1590.75 1614.63 1649.36 1707.55 1722.70 1733.81 1756.87 1782.75 1789.87 1824.43 1842.13 1873.14 1913.10 1924.66 1938.86 2042.83 2049.65 2076.34 2098.62 2155.69 2183.47 2185.17 2190.86 2191.89 2197.35 2214.15 2237.96 2329.44 2364.38 2387.03 2407.12 2442.96 4364.58 4369.76 4443.49 4450.09 4453.23 4490.94 4549.83 4567.01 4569.02 4602.90 4604.03 4617.28 4635.83 4649.87 5316.28 Zero-point correction= 0.268203 (Hartree/Particle) Thermal correction to Energy= 0.284834 Thermal correction to Enthalpy= 0.285778 Thermal correction to Gibbs Free Energy= 0.221871 Sum of electronic and zero-point Energies= -785.542082 Sum of electronic and thermal Energies= -785.525451 Sum of electronic and thermal Enthalpies= -785.524506 Sum of electronic and thermal Free Energies= -785.588413 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.736 63.063 134.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.677 Vibrational 176.959 57.101 58.485 Vibration 1 0.593 1.984 6.046 Vibration 2 0.594 1.983 5.600 Vibration 3 0.594 1.982 5.430 Vibration 4 0.595 1.979 4.952 Vibration 5 0.598 1.969 4.199 Vibration 6 0.606 1.942 3.297 Vibration 7 0.618 1.904 2.683 Vibration 8 0.632 1.858 2.263 Vibration 9 0.633 1.854 2.231 Vibration 10 0.649 1.805 1.927 Vibration 11 0.652 1.796 1.882 Vibration 12 0.663 1.762 1.728 Vibration 13 0.680 1.710 1.532 Vibration 14 0.709 1.627 1.288 Vibration 15 0.719 1.597 1.215 Vibration 16 0.735 1.554 1.120 Vibration 17 0.751 1.509 1.033 Vibration 18 0.786 1.418 0.878 Vibration 19 0.824 1.324 0.747 Vibration 20 0.828 1.314 0.734 Vibration 21 0.842 1.282 0.695 Vibration 22 0.875 1.205 0.610 Vibration 23 0.888 1.178 0.581 Vibration 24 0.906 1.139 0.543 Vibration 25 0.936 1.076 0.486 Vibration 26 0.950 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.884168-102 -102.053465 -234.986788 Total V=0 0.204695D+22 21.311107 49.070638 Vib (Bot) 0.117572-116 -116.929696 -269.240574 Vib (Bot) 1 0.769850D+01 0.886406 2.041025 Vib (Bot) 2 0.614754D+01 0.788701 1.816052 Vib (Bot) 3 0.564028D+01 0.751300 1.729933 Vib (Bot) 4 0.442769D+01 0.646177 1.487878 Vib (Bot) 5 0.301570D+01 0.479389 1.103833 Vib (Bot) 6 0.188964D+01 0.276380 0.636388 Vib (Bot) 7 0.135999D+01 0.133537 0.307480 Vib (Bot) 8 0.107492D+01 0.031378 0.072250 Vib (Bot) 9 0.105526D+01 0.023361 0.053792 Vib (Bot) 10 0.881984D+00 -0.054540 -0.125582 Vib (Bot) 11 0.857928D+00 -0.066549 -0.153235 Vib (Bot) 12 0.779415D+00 -0.108231 -0.249212 Vib (Bot) 13 0.685664D+00 -0.163889 -0.377368 Vib (Bot) 14 0.577840D+00 -0.238193 -0.548459 Vib (Bot) 15 0.547416D+00 -0.261683 -0.602546 Vib (Bot) 16 0.508195D+00 -0.293969 -0.676889 Vib (Bot) 17 0.473232D+00 -0.324926 -0.748170 Vib (Bot) 18 0.412575D+00 -0.384497 -0.885337 Vib (Bot) 19 0.362516D+00 -0.440673 -1.014686 Vib (Bot) 20 0.357666D+00 -0.446523 -1.028157 Vib (Bot) 21 0.342614D+00 -0.465195 -1.071151 Vib (Bot) 22 0.310267D+00 -0.508265 -1.170323 Vib (Bot) 23 0.299404D+00 -0.523743 -1.205962 Vib (Bot) 24 0.284930D+00 -0.545262 -1.255513 Vib (Bot) 25 0.263164D+00 -0.579774 -1.334978 Vib (Bot) 26 0.254283D+00 -0.594683 -1.369308 Vib (V=0) 0.272193D+07 6.434877 14.816851 Vib (V=0) 1 0.821472D+01 0.914593 2.105927 Vib (V=0) 2 0.666784D+01 0.823985 1.897295 Vib (V=0) 3 0.616239D+01 0.789750 1.818465 Vib (V=0) 4 0.495583D+01 0.695117 1.600565 Vib (V=0) 5 0.355687D+01 0.551068 1.268882 Vib (V=0) 6 0.245467D+01 0.389994 0.897994 Vib (V=0) 7 0.194899D+01 0.289810 0.667313 Vib (V=0) 8 0.168552D+01 0.226734 0.522075 Vib (V=0) 9 0.166773D+01 0.222125 0.511461 Vib (V=0) 10 0.151385D+01 0.180083 0.414657 Vib (V=0) 11 0.149300D+01 0.174058 0.400784 Vib (V=0) 12 0.142601D+01 0.154121 0.354877 Vib (V=0) 13 0.134861D+01 0.129886 0.299073 Vib (V=0) 14 0.126413D+01 0.101793 0.234386 Vib (V=0) 15 0.124139D+01 0.093909 0.216235 Vib (V=0) 16 0.121293D+01 0.083834 0.193035 Vib (V=0) 17 0.118844D+01 0.074977 0.172641 Vib (V=0) 18 0.114824D+01 0.060034 0.138232 Vib (V=0) 19 0.111759D+01 0.048283 0.111175 Vib (V=0) 20 0.111476D+01 0.047180 0.108635 Vib (V=0) 21 0.110612D+01 0.043803 0.100861 Vib (V=0) 22 0.108844D+01 0.036806 0.084748 Vib (V=0) 23 0.108279D+01 0.034544 0.079540 Vib (V=0) 24 0.107549D+01 0.031605 0.072773 Vib (V=0) 25 0.106503D+01 0.027361 0.063000 Vib (V=0) 26 0.106095D+01 0.025693 0.059160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167779 18.807006 Rotational 0.511036D+07 6.708452 15.446781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001532 -0.000000317 0.000002016 2 8 0.000006153 0.000004557 -0.000001463 3 6 -0.000003410 -0.000006645 -0.000000401 4 6 0.000000505 0.000002985 -0.000000996 5 6 0.000003492 0.000013786 -0.000007239 6 6 -0.000003476 -0.000007672 0.000008098 7 6 -0.000004100 0.000004073 -0.000004603 8 6 0.000006584 0.000003221 0.000003979 9 1 -0.000000878 0.000003112 0.000000951 10 1 -0.000000692 0.000002258 0.000003271 11 1 -0.000000278 0.000001822 0.000001771 12 6 0.000002089 -0.000006983 0.000008486 13 7 -0.000001440 0.000000853 -0.000000488 14 6 -0.000000156 0.000001949 0.000001722 15 6 -0.000001575 -0.000000937 -0.000000997 16 6 0.000000229 -0.000000348 0.000000278 17 6 0.000001737 -0.000001648 -0.000000956 18 6 -0.000002787 -0.000002412 0.000001871 19 6 -0.000003197 -0.000001594 -0.000002453 20 1 -0.000002631 -0.000000762 0.000002387 21 1 -0.000002129 -0.000001638 0.000000319 22 6 -0.000001046 -0.000002117 -0.000001166 23 1 -0.000002650 -0.000002688 -0.000000280 24 1 -0.000001434 -0.000003129 -0.000001620 25 1 -0.000002529 -0.000000671 -0.000000679 26 1 0.000000991 -0.000001256 -0.000002652 27 1 0.000002199 -0.000000750 -0.000001072 28 1 0.000000193 -0.000000274 -0.000001465 29 8 0.000001286 -0.000001825 -0.000002146 30 1 0.000000964 -0.000000154 -0.000001933 31 1 0.000002088 0.000001792 -0.000002688 32 1 0.000001295 0.000001367 -0.000000641 33 1 0.000003071 0.000002044 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013786 RMS 0.000003169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008672 RMS 0.000001363 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 --- 0.00008 0.00266 0.00462 0.00810 0.01038 Eigenvalues --- 0.01263 0.01562 0.01582 0.01657 0.01732 Eigenvalues --- 0.01812 0.01922 0.02036 0.02062 0.02280 Eigenvalues --- 0.02294 0.02457 0.02498 0.02611 0.02612 Eigenvalues --- 0.02673 0.02789 0.02814 0.03138 0.03870 Eigenvalues --- 0.04763 0.05973 0.06141 0.09059 0.09095 Eigenvalues --- 0.11083 0.11177 0.11660 0.11846 0.12055 Eigenvalues --- 0.12428 0.12505 0.12996 0.13553 0.13913 Eigenvalues --- 0.14319 0.14940 0.17855 0.17921 0.18583 Eigenvalues --- 0.18879 0.18932 0.19060 0.19097 0.19325 Eigenvalues --- 0.19662 0.19789 0.20435 0.20935 0.22324 Eigenvalues --- 0.22709 0.23614 0.23895 0.29227 0.30375 Eigenvalues --- 0.31456 0.33075 0.33158 0.33259 0.33370 Eigenvalues --- 0.33753 0.33915 0.34640 0.34952 0.35083 Eigenvalues --- 0.35521 0.35862 0.36011 0.36214 0.36310 Eigenvalues --- 0.36537 0.37121 0.38180 0.38323 0.40679 Eigenvalues --- 0.41829 0.42132 0.44932 0.45061 0.46142 Eigenvalues --- 0.47093 0.47575 0.48532 0.49481 0.50596 Eigenvalues --- 0.51390 0.52862 0.71177 Angle between quadratic step and forces= 75.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007634 RMS(Int)= 0.00000000 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 2.68252 0.00000 0.00000 -0.00001 -0.00001 2.68251 R2 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R3 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R4 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 R5 2.60087 0.00000 0.00000 -0.00001 -0.00001 2.60086 R6 2.66682 0.00000 0.00000 -0.00001 -0.00001 2.66681 R7 2.62403 0.00000 0.00000 0.00001 0.00001 2.62404 R8 2.64948 0.00000 0.00000 0.00001 0.00001 2.64948 R9 2.57454 0.00000 0.00000 0.00001 0.00001 2.57455 R10 2.66558 -0.00001 0.00000 -0.00002 -0.00002 2.66555 R11 2.76962 0.00001 0.00000 0.00003 0.00003 2.76965 R12 2.61582 0.00000 0.00000 0.00002 0.00002 2.61584 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.65613 0.00000 0.00000 -0.00002 -0.00002 2.65611 R15 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04949 R17 2.42578 0.00000 0.00000 0.00000 0.00000 2.42577 R18 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R19 2.65621 0.00000 0.00000 0.00000 0.00000 2.65621 R20 2.65621 0.00000 0.00000 0.00000 0.00000 2.65621 R21 2.65485 0.00000 0.00000 -0.00001 -0.00001 2.65485 R22 2.63335 0.00000 0.00000 0.00000 0.00000 2.63335 R23 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R24 2.64671 0.00000 0.00000 0.00000 0.00000 2.64671 R25 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R26 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R27 2.85511 0.00000 0.00000 0.00000 0.00000 2.85511 R28 2.62779 0.00000 0.00000 0.00000 0.00000 2.62779 R29 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R30 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R31 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R32 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R33 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R34 1.84026 0.00000 0.00000 0.00000 0.00000 1.84026 A1 1.85232 0.00000 0.00000 0.00001 0.00001 1.85234 A2 1.94092 0.00000 0.00000 0.00001 0.00001 1.94093 A3 1.94073 0.00000 0.00000 -0.00001 -0.00001 1.94073 A4 1.91041 0.00000 0.00000 0.00000 0.00000 1.91040 A5 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A6 1.90805 0.00000 0.00000 -0.00001 -0.00001 1.90805 A7 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A8 1.97616 0.00000 0.00000 0.00002 0.00002 1.97618 A9 2.20443 0.00000 0.00000 -0.00001 -0.00001 2.20441 A10 2.10259 0.00000 0.00000 -0.00001 -0.00001 2.10259 A11 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A12 2.08100 0.00000 0.00000 0.00000 0.00000 2.08101 A13 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A14 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 A15 2.09214 0.00000 0.00000 -0.00001 -0.00001 2.09213 A16 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A17 2.11035 0.00000 0.00000 -0.00001 -0.00001 2.11034 A18 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 A19 2.11976 0.00000 0.00000 -0.00001 -0.00001 2.11975 A20 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A21 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A22 2.08130 0.00000 0.00000 0.00001 0.00001 2.08131 A23 2.08255 0.00000 0.00000 0.00001 0.00001 2.08256 A24 2.10600 0.00000 0.00000 -0.00001 -0.00001 2.10599 A25 2.09463 0.00000 0.00000 0.00001 0.00001 2.09463 A26 2.12457 0.00000 0.00000 -0.00001 -0.00001 2.12456 A27 2.02624 0.00000 0.00000 0.00000 0.00000 2.02624 A28 2.13230 0.00000 0.00000 0.00001 0.00001 2.13231 A29 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A30 2.16366 0.00000 0.00000 0.00000 0.00000 2.16365 A31 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 A32 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A35 2.09147 0.00000 0.00000 0.00000 0.00000 2.09146 A36 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A37 2.08052 0.00000 0.00000 -0.00001 -0.00001 2.08051 A38 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A39 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 A40 2.11549 0.00000 0.00000 0.00000 0.00000 2.11550 A41 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A42 2.11676 0.00000 0.00000 0.00000 0.00000 2.11676 A43 2.08366 0.00000 0.00000 0.00000 0.00000 2.08367 A44 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08271 A45 2.10672 0.00000 0.00000 0.00000 0.00000 2.10673 A46 2.06517 0.00000 0.00000 0.00001 0.00001 2.06517 A47 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A48 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A49 1.94533 0.00000 0.00000 0.00000 0.00000 1.94533 A50 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A51 1.88372 0.00000 0.00000 0.00000 0.00000 1.88371 A52 1.86827 0.00000 0.00000 0.00000 0.00000 1.86827 A53 1.87167 0.00000 0.00000 0.00001 0.00001 1.87168 A54 1.86263 0.00000 0.00000 0.00000 0.00000 1.86264 D1 3.14002 0.00000 0.00000 0.00000 0.00000 3.14001 D2 -1.06695 0.00000 0.00000 0.00001 0.00001 -1.06695 D3 1.06380 0.00000 0.00000 0.00000 0.00000 1.06380 D4 -3.14045 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D5 0.00170 0.00000 0.00000 -0.00002 -0.00002 0.00168 D6 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 D7 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D8 -0.00098 0.00000 0.00000 -0.00001 -0.00001 -0.00099 D9 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D10 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D11 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00015 D12 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D13 -3.14117 0.00000 0.00000 0.00004 0.00004 -3.14113 D14 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D15 3.14054 0.00000 0.00000 0.00001 0.00001 3.14055 D16 3.14013 0.00000 0.00000 -0.00001 -0.00001 3.14012 D17 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D18 -0.00260 0.00000 0.00000 -0.00007 -0.00007 -0.00267 D19 3.14012 0.00000 0.00000 -0.00006 -0.00006 3.14007 D20 0.00191 0.00000 0.00000 0.00001 0.00001 0.00192 D21 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D22 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D23 0.00075 0.00000 0.00000 0.00000 0.00000 0.00076 D24 -3.12817 0.00000 0.00000 0.00002 0.00002 -3.12816 D25 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00013 D26 0.01266 0.00000 0.00000 0.00003 0.00003 0.01269 D27 3.14069 0.00000 0.00000 0.00003 0.00003 3.14072 D28 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D29 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14068 D30 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D31 0.00107 0.00000 0.00000 -0.00002 -0.00002 0.00105 D32 0.00088 0.00000 0.00000 -0.00001 -0.00001 0.00087 D33 -3.14044 0.00000 0.00000 -0.00003 -0.00003 -3.14047 D34 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D35 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00016 D36 -3.09363 0.00000 0.00000 0.00000 0.00000 -3.09363 D37 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D38 0.63558 0.00000 0.00000 0.00004 0.00004 0.63561 D39 -2.54913 0.00000 0.00000 0.00004 0.00004 -2.54909 D40 3.12255 0.00000 0.00000 0.00001 0.00001 3.12256 D41 0.01270 0.00000 0.00000 0.00003 0.00003 0.01273 D42 0.02432 0.00000 0.00000 0.00002 0.00002 0.02434 D43 -3.08553 0.00000 0.00000 0.00004 0.00004 -3.08550 D44 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D45 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D46 -0.03943 0.00000 0.00000 -0.00001 -0.00001 -0.03945 D47 3.12112 0.00000 0.00000 -0.00001 -0.00001 3.12111 D48 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D49 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D50 3.11005 0.00000 0.00000 -0.00002 -0.00002 3.11003 D51 -0.02369 0.00000 0.00000 -0.00002 -0.00002 -0.02371 D52 -0.01007 0.00000 0.00000 -0.00002 -0.00002 -0.01009 D53 -3.11891 0.00000 0.00000 -0.00006 -0.00006 -3.11897 D54 3.12366 0.00000 0.00000 -0.00002 -0.00002 3.12364 D55 0.01482 0.00000 0.00000 -0.00006 -0.00006 0.01476 D56 -0.00516 0.00000 0.00000 0.00002 0.00002 -0.00515 D57 -3.13598 0.00000 0.00000 0.00003 0.00003 -3.13595 D58 3.10375 0.00000 0.00000 0.00006 0.00006 3.10381 D59 -0.02707 0.00000 0.00000 0.00007 0.00007 -0.02700 D60 -2.52359 0.00000 0.00000 0.00016 0.00016 -2.52343 D61 -0.41766 0.00000 0.00000 0.00015 0.00015 -0.41750 D62 1.67312 0.00000 0.00000 0.00016 0.00016 1.67328 D63 0.65181 0.00000 0.00000 0.00012 0.00012 0.65193 D64 2.75775 0.00000 0.00000 0.00011 0.00011 2.75785 D65 -1.43467 0.00000 0.00000 0.00012 0.00012 -1.43455 D66 0.03039 0.00000 0.00000 0.00000 0.00000 0.03039 D67 -3.13066 0.00000 0.00000 -0.00001 -0.00001 -3.13067 D68 -3.12197 0.00000 0.00000 -0.00001 -0.00001 -3.12198 D69 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-8.639306D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3763 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4112 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3886 -DE/DX = 0.0 ! ! R8 R(4,5) 1.402 -DE/DX = 0.0 ! ! R9 R(4,29) 1.3624 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4106 -DE/DX = 0.0 ! ! R11 R(5,12) 1.4656 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3842 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4056 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! R17 R(12,13) 1.2837 -DE/DX = 0.0 ! ! R18 R(12,28) 1.096 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4056 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4056 -DE/DX = 0.0 ! ! R21 R(14,19) 1.4049 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3935 -DE/DX = 0.0 ! ! R23 R(15,27) 1.0865 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4006 -DE/DX = 0.0 ! ! R25 R(16,26) 1.0882 -DE/DX = 0.0 ! ! R26 R(17,18) 1.403 -DE/DX = 0.0 ! ! R27 R(17,22) 1.5109 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R29 R(18,21) 1.0881 -DE/DX = 0.0 ! ! R30 R(19,20) 1.086 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0959 -DE/DX = 0.0 ! ! R32 R(22,24) 1.0952 -DE/DX = 0.0 ! ! R33 R(22,25) 1.0986 -DE/DX = 0.0 ! ! R34 R(29,30) 0.9738 -DE/DX = 0.0 ! ! A1 A(2,1,31) 106.1304 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.2065 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.1959 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.4583 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.4628 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.3233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1341 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.2258 -DE/DX = 0.0 ! ! A9 A(2,3,8) 126.3044 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.4697 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.2525 -DE/DX = 0.0 ! ! A12 A(3,4,29) 119.2327 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.5147 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.568 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.8708 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.5612 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.9139 -DE/DX = 0.0 ! ! A18 A(5,6,11) 117.6326 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.4534 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4742 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.2759 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2499 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3215 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.6651 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0134 -DE/DX = 0.0 ! ! A26 A(5,12,13) 121.7286 -DE/DX = 0.0 ! ! A27 A(5,12,28) 116.0949 -DE/DX = 0.0 ! ! A28 A(13,12,28) 122.1718 -DE/DX = 0.0 ! ! A29 A(12,13,14) 119.9736 -DE/DX = 0.0 ! ! A30 A(13,14,15) 123.9686 -DE/DX = 0.0 ! ! A31 A(13,14,19) 117.6784 -DE/DX = 0.0 ! ! A32 A(15,14,19) 118.3086 -DE/DX = 0.0 ! ! A33 A(14,15,16) 120.4298 -DE/DX = 0.0 ! ! A34 A(14,15,27) 119.713 -DE/DX = 0.0 ! ! A35 A(16,15,27) 119.8323 -DE/DX = 0.0 ! ! A36 A(15,16,17) 121.4721 -DE/DX = 0.0 ! ! A37 A(15,16,26) 119.205 -DE/DX = 0.0 ! ! A38 A(17,16,26) 119.3213 -DE/DX = 0.0 ! ! A39 A(16,17,18) 117.7673 -DE/DX = 0.0 ! ! A40 A(16,17,22) 121.2089 -DE/DX = 0.0 ! ! A41 A(18,17,22) 120.9967 -DE/DX = 0.0 ! ! A42 A(17,18,19) 121.2815 -DE/DX = 0.0 ! ! A43 A(17,18,21) 119.3851 -DE/DX = 0.0 ! ! A44 A(19,18,21) 119.3306 -DE/DX = 0.0 ! ! A45 A(14,19,18) 120.7064 -DE/DX = 0.0 ! ! A46 A(14,19,20) 118.3253 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.9592 -DE/DX = 0.0 ! ! A48 A(17,22,23) 111.4623 -DE/DX = 0.0 ! ! A49 A(17,22,24) 111.4592 -DE/DX = 0.0 ! ! A50 A(17,22,25) 111.4775 -DE/DX = 0.0 ! ! A51 A(23,22,24) 107.9292 -DE/DX = 0.0 ! ! A52 A(23,22,25) 107.0438 -DE/DX = 0.0 ! ! A53 A(24,22,25) 107.239 -DE/DX = 0.0 ! ! A54 A(4,29,30) 106.721 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 179.9097 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.1319 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 60.9515 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9346 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0971 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9737 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0382 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.056 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) -179.9915 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9935 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0094 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0404 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9756 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0182 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.9398 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.9164 -DE/DX = 0.0 ! ! D17 D(29,4,5,12) -0.1255 -DE/DX = 0.0 ! ! D18 D(3,4,29,30) -0.149 -DE/DX = 0.0 ! ! D19 D(5,4,29,30) 179.9157 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.1094 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) -179.9994 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -179.848 -DE/DX = 0.0 ! ! D23 D(12,5,6,11) 0.0432 -DE/DX = 0.0 ! ! D24 D(4,5,12,13) -179.2311 -DE/DX = 0.0 ! ! D25 D(4,5,12,28) -0.0084 -DE/DX = 0.0 ! ! D26 D(6,5,12,13) 0.7256 -DE/DX = 0.0 ! ! D27 D(6,5,12,28) 179.9484 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.1267 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 179.948 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) 179.9863 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.061 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0504 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.9337 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.9764 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.0077 -DE/DX = 0.0 ! ! D36 D(5,12,13,14) -177.2517 -DE/DX = 0.0 ! ! D37 D(28,12,13,14) 3.5729 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 36.4158 -DE/DX = 0.0 ! ! D39 D(12,13,14,19) -146.0543 -DE/DX = 0.0 ! ! D40 D(13,14,15,16) 178.9089 -DE/DX = 0.0 ! ! D41 D(13,14,15,27) 0.7275 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) 1.3935 -DE/DX = 0.0 ! ! D43 D(19,14,15,27) -176.7879 -DE/DX = 0.0 ! ! D44 D(13,14,19,18) -179.9326 -DE/DX = 0.0 ! ! D45 D(13,14,19,20) 1.1538 -DE/DX = 0.0 ! ! D46 D(15,14,19,18) -2.2594 -DE/DX = 0.0 ! ! D47 D(15,14,19,20) 178.8271 -DE/DX = 0.0 ! ! D48 D(14,15,16,17) 0.0134 -DE/DX = 0.0 ! ! D49 D(14,15,16,26) -179.5365 -DE/DX = 0.0 ! ! D50 D(27,15,16,17) 178.1926 -DE/DX = 0.0 ! ! D51 D(27,15,16,26) -1.3573 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.5769 -DE/DX = 0.0 ! ! D53 D(15,16,17,22) -178.7003 -DE/DX = 0.0 ! ! D54 D(26,16,17,18) 178.9725 -DE/DX = 0.0 ! ! D55 D(26,16,17,22) 0.849 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.2959 -DE/DX = 0.0 ! ! D57 D(16,17,18,21) -179.6784 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 177.8317 -DE/DX = 0.0 ! ! D59 D(22,17,18,21) -1.5508 -DE/DX = 0.0 ! ! D60 D(16,17,22,23) -144.591 -DE/DX = 0.0 ! ! D61 D(16,17,22,24) -23.9299 -DE/DX = 0.0 ! ! D62 D(16,17,22,25) 95.8625 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 37.3461 -DE/DX = 0.0 ! ! D64 D(18,17,22,24) 158.0072 -DE/DX = 0.0 ! ! D65 D(18,17,22,25) -82.2004 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) 1.7415 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -179.3738 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) -178.8756 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 351 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 10:35:33 2018.