Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385374/Gau-569409.inp" -scrdir="/scratch/webmo-1704971/385374/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 569410. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jun-2026 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C11H13O3N piperonal O-NMe acetal -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 6 A8 7 D7 0 C 10 B10 5 A9 6 D8 0 O 4 B11 5 A10 6 D9 0 H 11 B12 12 A11 4 D10 0 H 11 B13 12 A12 4 D11 0 H 3 B14 4 A13 5 D12 0 O 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 N 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 18 B23 17 A22 16 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 17 B26 16 A25 1 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50757 B2 1.40959 B3 1.37273 B4 1.38992 B5 1.37207 B6 1.4042 B7 1.07584 B8 1.08376 B9 1.37336 B10 1.44982 B11 1.37348 B12 1.11656 B13 1.12215 B14 1.08501 B15 1.44195 B16 1.43157 B17 1.55029 B18 1.4692 B19 1.46875 B20 1.09081 B21 1.08876 B22 1.09856 B23 1.08899 B24 1.09268 B25 1.09677 B26 1.08975 B27 1.09948 A1 117.91624 A2 117.35488 A3 121.9845 A4 121.5874 A5 117.33006 A6 119.75297 A7 121.28101 A8 128.57945 A9 105.60968 A10 109.87098 A11 109.64319 A12 109.91446 A13 121.53947 A14 111.3212 A15 107.08371 A16 104.70873 A17 104.48959 A18 112.19875 A19 108.25537 A20 109.62078 A21 114.00952 A22 113.4049 A23 110.32866 A24 108.2788 A25 110.15784 A26 108.8169 D1 179.99465 D2 -0.11877 D3 -0.12688 D4 0.14056 D5 -179.35196 D6 179.94641 D7 -177.1347 D8 -172.62216 D9 -177.86656 D10 133.95352 D11 -103.48616 D12 -179.65778 D13 -171.1814 D14 -157.44563 D15 6.81447 D16 18.32647 D17 87.17789 D18 63.55984 D19 -178.85568 D20 -57.43327 D21 139.53838 D22 -98.80918 D23 127.41959 D24 -113.86687 D25 -52.76484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 estimate D2E/DX2 ! ! R2 R(1,16) 1.442 estimate D2E/DX2 ! ! R3 R(1,19) 1.4609 estimate D2E/DX2 ! ! R4 R(1,28) 1.0995 estimate D2E/DX2 ! ! R5 R(2,3) 1.4096 estimate D2E/DX2 ! ! R6 R(2,7) 1.392 estimate D2E/DX2 ! ! R7 R(3,4) 1.3727 estimate D2E/DX2 ! ! R8 R(3,15) 1.085 estimate D2E/DX2 ! ! R9 R(4,5) 1.3899 estimate D2E/DX2 ! ! R10 R(4,12) 1.3735 estimate D2E/DX2 ! ! R11 R(5,6) 1.3721 estimate D2E/DX2 ! ! R12 R(5,10) 1.3734 estimate D2E/DX2 ! ! R13 R(6,7) 1.4042 estimate D2E/DX2 ! ! R14 R(6,9) 1.0838 estimate D2E/DX2 ! ! R15 R(7,8) 1.0758 estimate D2E/DX2 ! ! R16 R(10,11) 1.4498 estimate D2E/DX2 ! ! R17 R(11,12) 1.447 estimate D2E/DX2 ! ! R18 R(11,13) 1.1166 estimate D2E/DX2 ! ! R19 R(11,14) 1.1222 estimate D2E/DX2 ! ! R20 R(16,17) 1.4316 estimate D2E/DX2 ! ! R21 R(17,18) 1.5503 estimate D2E/DX2 ! ! R22 R(17,26) 1.0968 estimate D2E/DX2 ! ! R23 R(17,27) 1.0897 estimate D2E/DX2 ! ! R24 R(18,19) 1.4692 estimate D2E/DX2 ! ! R25 R(18,24) 1.089 estimate D2E/DX2 ! ! R26 R(18,25) 1.0927 estimate D2E/DX2 ! ! R27 R(19,20) 1.4688 estimate D2E/DX2 ! ! R28 R(20,21) 1.0908 estimate D2E/DX2 ! ! R29 R(20,22) 1.0888 estimate D2E/DX2 ! ! R30 R(20,23) 1.0986 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.3212 estimate D2E/DX2 ! ! A2 A(2,1,19) 115.9642 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.8169 estimate D2E/DX2 ! ! A4 A(16,1,19) 106.4404 estimate D2E/DX2 ! ! A5 A(16,1,28) 107.5981 estimate D2E/DX2 ! ! A6 A(19,1,28) 106.2968 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9162 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6491 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.4337 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.3549 estimate D2E/DX2 ! ! A11 A(2,3,15) 121.104 estimate D2E/DX2 ! ! A12 A(4,3,15) 121.5395 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9845 estimate D2E/DX2 ! ! A14 A(3,4,12) 128.0993 estimate D2E/DX2 ! ! A15 A(5,4,12) 109.871 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5874 estimate D2E/DX2 ! ! A17 A(4,5,10) 109.7873 estimate D2E/DX2 ! ! A18 A(6,5,10) 128.5795 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.3301 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.281 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.3886 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3085 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.9363 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.753 estimate D2E/DX2 ! ! A25 A(5,10,11) 105.6097 estimate D2E/DX2 ! ! A26 A(10,11,12) 106.538 estimate D2E/DX2 ! ! A27 A(10,11,13) 109.6106 estimate D2E/DX2 ! ! A28 A(10,11,14) 109.7954 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.6432 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.9145 estimate D2E/DX2 ! ! A31 A(13,11,14) 111.2265 estimate D2E/DX2 ! ! A32 A(4,12,11) 105.6463 estimate D2E/DX2 ! ! A33 A(1,16,17) 107.0837 estimate D2E/DX2 ! ! A34 A(16,17,18) 104.7087 estimate D2E/DX2 ! ! A35 A(16,17,26) 108.2788 estimate D2E/DX2 ! ! A36 A(16,17,27) 110.1578 estimate D2E/DX2 ! ! A37 A(18,17,26) 112.8271 estimate D2E/DX2 ! ! A38 A(18,17,27) 112.0745 estimate D2E/DX2 ! ! A39 A(26,17,27) 108.6728 estimate D2E/DX2 ! ! A40 A(17,18,19) 104.4896 estimate D2E/DX2 ! ! A41 A(17,18,24) 113.4049 estimate D2E/DX2 ! ! A42 A(17,18,25) 110.3287 estimate D2E/DX2 ! ! A43 A(19,18,24) 111.1649 estimate D2E/DX2 ! ! A44 A(19,18,25) 109.0968 estimate D2E/DX2 ! ! A45 A(24,18,25) 108.276 estimate D2E/DX2 ! ! A46 A(1,19,18) 100.8517 estimate D2E/DX2 ! ! A47 A(1,19,20) 114.6391 estimate D2E/DX2 ! ! A48 A(18,19,20) 112.1987 estimate D2E/DX2 ! ! A49 A(19,20,21) 108.2554 estimate D2E/DX2 ! ! A50 A(19,20,22) 109.6208 estimate D2E/DX2 ! ! A51 A(19,20,23) 114.0095 estimate D2E/DX2 ! ! A52 A(21,20,22) 108.0007 estimate D2E/DX2 ! ! A53 A(21,20,23) 108.6175 estimate D2E/DX2 ! ! A54 A(22,20,23) 108.177 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -171.1814 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 8.4637 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 66.9493 estimate D2E/DX2 ! ! D4 D(19,1,2,7) -113.4056 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -52.7648 estimate D2E/DX2 ! ! D6 D(28,1,2,7) 126.8803 estimate D2E/DX2 ! ! D7 D(2,1,16,17) -157.4456 estimate D2E/DX2 ! ! D8 D(19,1,16,17) -30.2036 estimate D2E/DX2 ! ! D9 D(28,1,16,17) 83.408 estimate D2E/DX2 ! ! D10 D(2,1,19,18) 165.2857 estimate D2E/DX2 ! ! D11 D(2,1,19,20) 44.5448 estimate D2E/DX2 ! ! D12 D(16,1,19,18) 40.8594 estimate D2E/DX2 ! ! D13 D(16,1,19,20) -79.8816 estimate D2E/DX2 ! ! D14 D(28,1,19,18) -73.6406 estimate D2E/DX2 ! ! D15 D(28,1,19,20) 165.6184 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9946 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -0.4642 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.345 estimate D2E/DX2 ! ! D19 D(7,2,3,15) 179.8862 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -179.9752 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.5281 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.3389 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.1082 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.1188 estimate D2E/DX2 ! ! D25 D(2,3,4,12) 177.1797 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -179.6578 estimate D2E/DX2 ! ! D27 D(15,3,4,12) -2.3593 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.1269 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 177.6097 estimate D2E/DX2 ! ! D30 D(12,4,5,6) -177.8666 estimate D2E/DX2 ! ! D31 D(12,4,5,10) -0.13 estimate D2E/DX2 ! ! D32 D(3,4,12,11) 172.7723 estimate D2E/DX2 ! ! D33 D(5,4,12,11) -9.664 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 0.1406 estimate D2E/DX2 ! ! D35 D(4,5,6,9) 179.9464 estimate D2E/DX2 ! ! D36 D(10,5,6,7) -177.1347 estimate D2E/DX2 ! ! D37 D(10,5,6,9) 2.6711 estimate D2E/DX2 ! ! D38 D(4,5,10,11) 9.8444 estimate D2E/DX2 ! ! D39 D(6,5,10,11) -172.6222 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.0907 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.352 estimate D2E/DX2 ! ! D42 D(9,6,7,2) -179.7149 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.8424 estimate D2E/DX2 ! ! D44 D(5,10,11,12) -15.4948 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -134.0534 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 103.4854 estimate D2E/DX2 ! ! D47 D(10,11,12,4) 15.4163 estimate D2E/DX2 ! ! D48 D(13,11,12,4) 133.9535 estimate D2E/DX2 ! ! D49 D(14,11,12,4) -103.4862 estimate D2E/DX2 ! ! D50 D(1,16,17,18) 6.8145 estimate D2E/DX2 ! ! D51 D(1,16,17,26) 127.4196 estimate D2E/DX2 ! ! D52 D(1,16,17,27) -113.8669 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 18.3265 estimate D2E/DX2 ! ! D54 D(16,17,18,24) 139.5384 estimate D2E/DX2 ! ! D55 D(16,17,18,25) -98.8092 estimate D2E/DX2 ! ! D56 D(26,17,18,19) -99.2102 estimate D2E/DX2 ! ! D57 D(26,17,18,24) 22.0017 estimate D2E/DX2 ! ! D58 D(26,17,18,25) 143.6541 estimate D2E/DX2 ! ! D59 D(27,17,18,19) 137.7278 estimate D2E/DX2 ! ! D60 D(27,17,18,24) -101.0603 estimate D2E/DX2 ! ! D61 D(27,17,18,25) 20.5921 estimate D2E/DX2 ! ! D62 D(17,18,19,1) -35.2813 estimate D2E/DX2 ! ! D63 D(17,18,19,20) 87.1779 estimate D2E/DX2 ! ! D64 D(24,18,19,1) -157.9654 estimate D2E/DX2 ! ! D65 D(24,18,19,20) -35.5062 estimate D2E/DX2 ! ! D66 D(25,18,19,1) 82.7001 estimate D2E/DX2 ! ! D67 D(25,18,19,20) -154.8407 estimate D2E/DX2 ! ! D68 D(1,19,20,21) 177.8194 estimate D2E/DX2 ! ! D69 D(1,19,20,22) -64.5961 estimate D2E/DX2 ! ! D70 D(1,19,20,23) 56.8263 estimate D2E/DX2 ! ! D71 D(18,19,20,21) 63.5598 estimate D2E/DX2 ! ! D72 D(18,19,20,22) -178.8557 estimate D2E/DX2 ! ! D73 D(18,19,20,23) -57.4333 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 167 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507566 3 6 0 1.245562 0.000000 2.167509 4 6 0 1.232113 0.000114 3.540170 5 6 0 0.046041 0.002669 4.264810 6 6 0 -1.176586 0.007806 3.642131 7 6 0 -1.184938 0.007339 2.237960 8 1 0 -2.121993 0.021822 1.709623 9 1 0 -2.098367 0.008914 4.212088 10 8 0 0.322335 -0.051729 5.608993 11 6 0 1.753769 0.149043 5.721480 12 8 0 2.303294 -0.053044 4.398183 13 1 0 2.183584 -0.603632 6.425358 14 1 0 1.964727 1.195552 6.067235 15 1 0 2.175778 -0.007527 1.609045 16 8 0 -1.327382 0.205931 -0.524288 17 6 0 -1.340923 -0.323113 -1.854450 18 6 0 0.035174 -1.018697 -2.015441 19 7 0 0.514279 -1.208591 -0.639601 20 6 0 0.031232 -2.465136 -0.052241 21 1 0 0.445319 -3.293290 -0.628920 22 1 0 0.393151 -2.553395 0.970804 23 1 0 -1.063106 -2.560276 -0.038020 24 1 0 -0.019271 -1.967423 -2.547290 25 1 0 0.730274 -0.366069 -2.549161 26 1 0 -2.182859 -1.020954 -1.938546 27 1 0 -1.480512 0.480709 -2.576898 28 1 0 0.629723 0.828573 -0.354630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507566 0.000000 3 C 2.499904 1.409592 0.000000 4 C 3.748454 2.376885 1.372727 0.000000 5 C 4.265059 2.757630 2.416098 1.389919 0.000000 6 C 3.827471 2.437372 2.835731 2.410868 1.372069 7 C 2.532310 1.391979 2.431532 2.745530 2.371382 8 H 2.725095 2.131703 3.398612 3.821178 3.351077 9 H 4.705838 3.423108 3.919470 3.397594 2.145065 10 O 5.618486 4.114399 3.563543 2.260622 1.373363 11 C 5.986088 4.566726 3.593215 2.247758 2.249365 12 O 4.965077 3.696437 2.469315 1.373478 2.261876 13 H 6.813049 5.414526 4.401538 3.097437 3.099138 14 H 6.488515 5.106866 4.141787 2.889957 2.890166 15 H 2.706121 2.178156 1.085007 2.149374 3.404258 16 O 1.441954 2.435730 3.729373 4.807619 4.986288 17 C 2.311160 3.633955 4.792751 5.985559 6.282925 18 C 2.258536 3.667500 4.472120 5.773686 6.362771 19 N 1.460912 2.517042 3.142504 4.409846 5.073426 20 C 2.465887 2.917339 3.532532 4.519401 4.972646 21 H 3.382249 3.950777 4.393878 5.370928 5.913659 22 H 2.759865 2.638656 2.945935 3.718320 4.183829 23 H 2.772481 3.173963 4.092593 4.962567 5.129644 24 H 3.218666 4.506992 5.263068 6.518767 7.091560 25 H 2.676850 4.138156 4.758834 6.120938 6.858158 26 H 3.092762 4.205105 5.445742 6.536126 6.670639 27 H 3.010548 4.371023 5.492901 6.708787 7.026226 28 H 1.099475 2.133274 2.725248 4.027243 4.728850 6 7 8 9 10 6 C 0.000000 7 C 1.404196 0.000000 8 H 2.151413 1.075836 0.000000 9 H 1.083759 2.175210 2.502610 0.000000 10 O 2.473632 3.693132 4.602742 2.795500 0.000000 11 C 3.595917 4.559713 5.579669 4.139668 1.449816 12 O 3.561585 4.103410 5.178525 4.406029 2.321695 13 H 4.405787 5.408746 6.416178 4.858897 2.106015 14 H 4.142429 5.098586 6.088325 4.621516 2.112616 15 H 3.920717 3.419088 4.299048 5.004440 4.408718 16 O 4.173852 2.773039 2.378164 4.802759 6.356500 17 C 5.508985 4.108692 3.664924 6.122650 7.651344 18 C 5.876239 4.542339 4.428561 6.662589 7.690870 19 N 4.761499 3.556147 3.739345 5.643326 6.357681 20 C 4.606805 3.582907 3.731689 5.370346 6.161075 21 H 5.636461 4.665929 4.801025 6.388290 7.030961 22 H 4.019927 3.263956 3.674717 4.824832 5.270308 23 H 4.489035 3.433304 3.292831 5.073059 6.332536 24 H 6.599230 5.306324 5.147800 7.342870 8.385197 25 H 6.489067 5.169525 5.140343 7.338686 8.174393 26 H 5.763236 4.415477 3.794763 6.236831 8.011288 27 H 6.244383 4.847092 4.358479 6.833349 8.398962 28 H 4.462119 3.269394 3.533260 5.382307 6.036077 11 12 13 14 15 11 C 0.000000 12 O 1.447043 0.000000 13 H 1.116559 2.104024 0.000000 14 H 1.122154 2.111718 1.847488 0.000000 15 H 4.136995 2.792422 4.853069 4.622488 0.000000 16 O 6.964650 6.122059 7.828145 7.434078 4.107165 17 C 8.197241 7.242145 9.003114 8.717038 4.945966 18 C 8.011063 6.871057 8.719807 8.599751 4.329151 19 N 6.621393 5.469472 7.284655 7.270856 3.042949 20 C 6.567870 5.548579 7.075105 7.388303 3.660436 21 H 7.340932 6.262829 7.747172 8.203462 4.335806 22 H 5.632350 4.652668 6.062952 6.519053 3.172783 23 H 6.960390 6.107271 7.492978 7.781269 4.440689 24 H 8.717548 7.569593 9.339213 9.388860 5.092597 25 H 8.349633 7.130074 9.094533 8.843348 4.416866 26 H 8.691486 7.824100 9.444304 9.284820 5.710530 27 H 8.912555 7.953228 9.779673 9.332829 5.579332 28 H 6.216458 5.115400 7.101685 6.569418 2.635407 16 17 18 19 20 16 O 0.000000 17 C 1.431573 0.000000 18 C 2.362162 1.550290 0.000000 19 N 2.325057 2.387824 1.469196 0.000000 20 C 3.033687 3.117535 2.438515 1.468752 0.000000 21 H 3.924024 3.676212 2.695261 2.085867 1.090810 22 H 3.579024 3.995401 3.376552 2.101565 1.088759 23 H 2.821028 2.895081 2.737312 2.162659 1.098558 24 H 3.244558 2.220483 1.088994 2.121268 2.544707 25 H 2.942999 2.185023 1.092677 2.098312 3.336068 26 H 2.058449 1.096772 2.219366 2.999503 3.247461 27 H 2.076573 1.089746 2.204712 3.253620 4.163804 28 H 2.060759 2.731169 2.554248 2.060236 3.361271 21 22 23 24 25 21 H 0.000000 22 H 1.763316 0.000000 23 H 1.778150 1.771569 0.000000 24 H 2.377795 3.590326 2.781636 0.000000 25 H 3.512427 4.157908 3.786368 1.768094 0.000000 26 H 3.712943 4.177142 2.689862 2.438746 3.047633 27 H 4.663315 5.030168 3.983430 2.851219 2.367568 28 H 4.135093 3.640116 3.801343 3.611999 2.500649 26 27 28 26 H 0.000000 27 H 1.776450 0.000000 28 H 3.720235 3.084246 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709253 -0.073906 -0.650783 2 6 0 -0.260414 0.210085 -0.345879 3 6 0 0.675515 -0.819597 -0.571140 4 6 0 1.991463 -0.548522 -0.289753 5 6 0 2.400932 0.687698 0.196014 6 6 0 1.507055 1.704824 0.417398 7 6 0 0.155497 1.447897 0.136247 8 1 0 -0.577299 2.221261 0.285717 9 1 0 1.831689 2.666572 0.797117 10 8 0 3.752434 0.667206 0.439217 11 6 0 4.233981 -0.572405 -0.138228 12 8 0 3.068431 -1.396649 -0.374974 13 1 0 4.914346 -1.083236 0.584863 14 1 0 4.756683 -0.361793 -1.108617 15 1 0 0.363115 -1.789086 -0.944956 16 8 0 -2.507214 1.124224 -0.567278 17 6 0 -3.859271 0.713847 -0.337203 18 6 0 -3.773282 -0.818026 -0.115009 19 7 0 -2.360271 -1.064599 0.203013 20 6 0 -2.080073 -0.915772 1.637088 21 1 0 -2.644240 -1.677847 2.176367 22 1 0 -1.020967 -1.087121 1.822374 23 1 0 -2.344136 0.069805 2.044198 24 1 0 -4.423902 -1.176846 0.681138 25 1 0 -4.030965 -1.349957 -1.034026 26 1 0 -4.236922 1.250707 0.541472 27 1 0 -4.480376 0.968950 -1.195513 28 1 0 -1.787236 -0.454209 -1.679440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7550985 0.3200939 0.2963665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.4874892697 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.15D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.78D-07 NBFU= 482 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.578797007 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0041 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17416 -19.17389 -19.12450 -14.31432 -10.30334 Alpha occ. eigenvalues -- -10.24964 -10.23645 -10.23521 -10.21729 -10.20076 Alpha occ. eigenvalues -- -10.18592 -10.18369 -10.18075 -10.18003 -10.17198 Alpha occ. eigenvalues -- -1.12950 -1.05073 -1.04047 -0.91401 -0.86855 Alpha occ. eigenvalues -- -0.78816 -0.76054 -0.74197 -0.71142 -0.67895 Alpha occ. eigenvalues -- -0.63832 -0.63131 -0.61045 -0.58662 -0.52822 Alpha occ. eigenvalues -- -0.52561 -0.52375 -0.51336 -0.49707 -0.47736 Alpha occ. eigenvalues -- -0.46959 -0.45340 -0.44969 -0.43731 -0.41470 Alpha occ. eigenvalues -- -0.41161 -0.40408 -0.39984 -0.39406 -0.38479 Alpha occ. eigenvalues -- -0.37395 -0.36806 -0.36243 -0.35316 -0.33370 Alpha occ. eigenvalues -- -0.31864 -0.26683 -0.25150 -0.23911 -0.21679 Alpha virt. eigenvalues -- -0.01901 -0.00355 0.00056 0.00829 0.01902 Alpha virt. eigenvalues -- 0.02109 0.02481 0.02941 0.03553 0.03800 Alpha virt. eigenvalues -- 0.03974 0.04952 0.05302 0.05782 0.06512 Alpha virt. eigenvalues -- 0.06842 0.08011 0.08430 0.08548 0.09382 Alpha virt. eigenvalues -- 0.09920 0.10334 0.10980 0.11709 0.12101 Alpha virt. eigenvalues -- 0.12296 0.12942 0.13509 0.13736 0.14073 Alpha virt. eigenvalues -- 0.14206 0.14799 0.14992 0.15368 0.16141 Alpha virt. eigenvalues -- 0.16743 0.17098 0.17601 0.17749 0.17831 Alpha virt. eigenvalues -- 0.18303 0.18803 0.19526 0.19607 0.19845 Alpha virt. eigenvalues -- 0.20272 0.20622 0.21012 0.21606 0.22066 Alpha virt. eigenvalues -- 0.22357 0.23079 0.23644 0.23878 0.24521 Alpha virt. eigenvalues -- 0.24589 0.24960 0.25478 0.25930 0.26427 Alpha virt. eigenvalues -- 0.26903 0.27358 0.27464 0.28276 0.28324 Alpha virt. eigenvalues -- 0.28919 0.29424 0.29689 0.30126 0.30590 Alpha virt. eigenvalues -- 0.30897 0.31051 0.31602 0.31934 0.32496 Alpha virt. eigenvalues -- 0.33282 0.33615 0.34862 0.35373 0.35842 Alpha virt. eigenvalues -- 0.36720 0.36981 0.37848 0.38817 0.39375 Alpha virt. eigenvalues -- 0.41177 0.42387 0.43023 0.43265 0.44793 Alpha virt. eigenvalues -- 0.45518 0.46172 0.46903 0.48118 0.48743 Alpha virt. eigenvalues -- 0.49638 0.51337 0.51570 0.52229 0.52890 Alpha virt. eigenvalues -- 0.54314 0.54502 0.55402 0.56810 0.57762 Alpha virt. eigenvalues -- 0.58140 0.58290 0.59085 0.60284 0.60968 Alpha virt. eigenvalues -- 0.61137 0.61711 0.62048 0.62995 0.63660 Alpha virt. eigenvalues -- 0.64197 0.64942 0.66147 0.66499 0.66768 Alpha virt. eigenvalues -- 0.67441 0.67629 0.68343 0.68897 0.69561 Alpha virt. eigenvalues -- 0.70018 0.71099 0.71882 0.72345 0.72705 Alpha virt. eigenvalues -- 0.73158 0.74312 0.74613 0.75268 0.76793 Alpha virt. eigenvalues -- 0.78081 0.78740 0.79842 0.80199 0.80710 Alpha virt. eigenvalues -- 0.81891 0.84101 0.84660 0.85354 0.86052 Alpha virt. eigenvalues -- 0.86880 0.87941 0.88841 0.89670 0.91057 Alpha virt. eigenvalues -- 0.93229 0.94144 0.94347 0.95163 0.96538 Alpha virt. eigenvalues -- 0.97582 0.98658 1.00253 1.00519 1.01877 Alpha virt. eigenvalues -- 1.03367 1.03679 1.04836 1.05675 1.08052 Alpha virt. eigenvalues -- 1.09049 1.09784 1.10627 1.11385 1.12693 Alpha virt. eigenvalues -- 1.13289 1.14810 1.16041 1.17043 1.17899 Alpha virt. eigenvalues -- 1.18561 1.19737 1.19861 1.20621 1.21214 Alpha virt. eigenvalues -- 1.21676 1.23421 1.23890 1.24873 1.26545 Alpha virt. eigenvalues -- 1.27200 1.29868 1.29985 1.31285 1.32007 Alpha virt. eigenvalues -- 1.32520 1.32937 1.34845 1.35553 1.36106 Alpha virt. eigenvalues -- 1.37512 1.39169 1.39788 1.41827 1.42592 Alpha virt. eigenvalues -- 1.45814 1.45973 1.46428 1.47803 1.50078 Alpha virt. eigenvalues -- 1.52212 1.52677 1.54656 1.55402 1.57104 Alpha virt. eigenvalues -- 1.59492 1.60220 1.61216 1.63185 1.64930 Alpha virt. eigenvalues -- 1.66604 1.67991 1.71073 1.72232 1.73068 Alpha virt. eigenvalues -- 1.74596 1.75127 1.76269 1.77480 1.80132 Alpha virt. eigenvalues -- 1.80894 1.81549 1.83220 1.83761 1.86758 Alpha virt. eigenvalues -- 1.87125 1.87852 1.88711 1.91708 1.93743 Alpha virt. eigenvalues -- 1.94772 1.97361 1.98357 1.99014 2.00192 Alpha virt. eigenvalues -- 2.02053 2.04613 2.05230 2.10777 2.12531 Alpha virt. eigenvalues -- 2.13963 2.17430 2.18989 2.19725 2.21287 Alpha virt. eigenvalues -- 2.22193 2.22761 2.23758 2.26413 2.29652 Alpha virt. eigenvalues -- 2.30872 2.32373 2.32858 2.34206 2.36369 Alpha virt. eigenvalues -- 2.37852 2.39159 2.40459 2.40685 2.41091 Alpha virt. eigenvalues -- 2.43351 2.45922 2.48107 2.49571 2.50416 Alpha virt. eigenvalues -- 2.53143 2.55931 2.57146 2.60575 2.61952 Alpha virt. eigenvalues -- 2.63833 2.64196 2.67835 2.69760 2.72956 Alpha virt. eigenvalues -- 2.74231 2.76175 2.78513 2.79798 2.81499 Alpha virt. eigenvalues -- 2.82614 2.87149 2.87781 2.90620 2.90668 Alpha virt. eigenvalues -- 2.91687 2.93223 2.94738 2.97154 3.00240 Alpha virt. eigenvalues -- 3.01594 3.05968 3.08031 3.09593 3.12803 Alpha virt. eigenvalues -- 3.12980 3.17813 3.19312 3.19788 3.21908 Alpha virt. eigenvalues -- 3.24591 3.25504 3.26721 3.28174 3.30450 Alpha virt. eigenvalues -- 3.31466 3.31802 3.33041 3.34313 3.35557 Alpha virt. eigenvalues -- 3.36339 3.37803 3.39258 3.40497 3.41109 Alpha virt. eigenvalues -- 3.41460 3.42565 3.43783 3.46338 3.47646 Alpha virt. eigenvalues -- 3.48984 3.50033 3.50934 3.53142 3.54367 Alpha virt. eigenvalues -- 3.55357 3.56297 3.56893 3.58931 3.59734 Alpha virt. eigenvalues -- 3.61038 3.62997 3.63466 3.65186 3.65581 Alpha virt. eigenvalues -- 3.67395 3.67926 3.68536 3.70369 3.72293 Alpha virt. eigenvalues -- 3.73466 3.74299 3.76243 3.77682 3.79003 Alpha virt. eigenvalues -- 3.81036 3.82300 3.83815 3.85231 3.87923 Alpha virt. eigenvalues -- 3.89185 3.91279 3.94133 3.95261 4.00426 Alpha virt. eigenvalues -- 4.00981 4.02930 4.05920 4.08732 4.09791 Alpha virt. eigenvalues -- 4.13434 4.16254 4.19395 4.21195 4.22089 Alpha virt. eigenvalues -- 4.24541 4.27304 4.32328 4.37373 4.43180 Alpha virt. eigenvalues -- 4.47160 4.50813 4.65985 4.78664 4.80952 Alpha virt. eigenvalues -- 4.92119 5.02498 5.04819 5.06943 5.14724 Alpha virt. eigenvalues -- 5.25379 5.27959 5.32870 5.36485 5.39418 Alpha virt. eigenvalues -- 5.44331 5.55066 5.55277 5.63091 5.68713 Alpha virt. eigenvalues -- 5.74403 5.92925 6.95415 6.96887 7.00081 Alpha virt. eigenvalues -- 7.05854 7.08826 7.09996 7.11944 7.13603 Alpha virt. eigenvalues -- 7.16241 7.28008 7.31089 7.34137 7.44485 Alpha virt. eigenvalues -- 7.53245 7.54178 23.69115 23.90706 23.91393 Alpha virt. eigenvalues -- 23.93603 24.03649 24.05648 24.08012 24.12414 Alpha virt. eigenvalues -- 24.14715 24.23869 24.27677 35.60960 50.01815 Alpha virt. eigenvalues -- 50.05876 50.09989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.405549 -2.221968 -1.516288 0.575359 -0.324534 0.673003 2 C -2.221968 10.452697 1.883241 -1.377785 -2.065351 0.768747 3 C -1.516288 1.883241 8.330225 0.734542 -0.997626 -0.962437 4 C 0.575359 -1.377785 0.734542 8.224474 -0.306357 -1.460731 5 C -0.324534 -2.065351 -0.997626 -0.306357 9.945089 -2.184016 6 C 0.673003 0.768747 -0.962437 -1.460731 -2.184016 12.733492 7 C -0.049604 -1.550874 -1.271948 -0.965528 1.174482 -2.834551 8 H 0.005911 -0.048995 0.005802 0.000651 0.023934 -0.117245 9 H 0.007099 0.056615 -0.005824 -0.023252 -0.112488 0.547664 10 O -0.003674 -0.083850 0.104922 0.307073 0.396507 -0.940949 11 C 0.023552 -0.057792 0.031486 -0.060581 -0.142858 -0.171057 12 O 0.035283 -0.076570 -0.392678 0.129649 0.168819 0.059653 13 H -0.000746 -0.007327 0.018120 0.028787 -0.011616 -0.029002 14 H 0.000838 0.010599 -0.015834 -0.018349 0.010510 0.044484 15 H -0.035373 -0.019804 0.421187 -0.047107 -0.003258 -0.021994 16 O 0.152119 -0.076809 0.045369 0.013176 0.018235 0.095437 17 C -0.508566 0.024736 -0.123487 -0.036705 0.028890 0.023297 18 C 0.195388 -0.097728 0.094051 0.056141 -0.012227 -0.002206 19 N 0.078610 0.015700 0.167709 0.022719 0.006824 0.020600 20 C -0.071904 -0.003265 -0.050975 -0.015966 -0.005685 0.019692 21 H 0.012204 0.000932 0.006240 0.001646 -0.000331 -0.000072 22 H -0.005863 0.000047 0.015948 0.010934 0.008829 -0.009423 23 H -0.032696 -0.018071 -0.014511 -0.007399 -0.000648 0.008639 24 H 0.008425 0.013146 -0.003359 -0.000736 0.000309 -0.000767 25 H 0.054218 -0.009867 0.008693 0.001956 0.000211 -0.000906 26 H 0.024078 0.008919 0.008135 -0.000053 -0.000532 -0.004625 27 H -0.001854 -0.015837 -0.010158 -0.000125 0.000368 0.002128 28 H 0.559576 -0.130565 -0.086781 -0.001502 -0.003634 0.019716 7 8 9 10 11 12 1 C -0.049604 0.005911 0.007099 -0.003674 0.023552 0.035283 2 C -1.550874 -0.048995 0.056615 -0.083850 -0.057792 -0.076570 3 C -1.271948 0.005802 -0.005824 0.104922 0.031486 -0.392678 4 C -0.965528 0.000651 -0.023252 0.307073 -0.060581 0.129649 5 C 1.174482 0.023934 -0.112488 0.396507 -0.142858 0.168819 6 C -2.834551 -0.117245 0.547664 -0.940949 -0.171057 0.059653 7 C 11.405533 0.485648 -0.127399 0.098858 0.103578 0.029713 8 H 0.485648 0.543257 -0.004690 -0.000463 0.000509 0.000194 9 H -0.127399 -0.004690 0.567375 -0.001090 -0.001532 0.000025 10 O 0.098858 -0.000463 -0.001090 8.451811 0.271282 -0.029168 11 C 0.103578 0.000509 -0.001532 0.271282 4.775447 0.219855 12 O 0.029713 0.000194 0.000025 -0.029168 0.219855 8.425301 13 H 0.002746 -0.000001 -0.000001 -0.039955 0.419878 -0.043573 14 H -0.005590 -0.000001 -0.000003 -0.062949 0.417215 -0.059397 15 H 0.044239 -0.000366 0.000106 -0.000009 0.002828 -0.002053 16 O -0.065876 -0.004086 0.000062 0.000017 0.000022 -0.000009 17 C 0.227110 -0.003602 0.000118 -0.000029 0.000233 0.000026 18 C -0.220660 0.001366 -0.000059 0.000031 -0.000191 0.000230 19 N -0.181143 0.000585 0.000088 -0.000107 -0.001157 0.000137 20 C 0.028019 -0.002798 0.000216 -0.000188 0.000804 -0.000500 21 H -0.004852 -0.000020 -0.000000 -0.000001 -0.000034 -0.000002 22 H -0.006748 0.000048 -0.000007 0.000002 0.000427 -0.000042 23 H 0.021738 -0.000417 0.000007 0.000004 -0.000061 -0.000002 24 H 0.004056 -0.000005 0.000000 -0.000000 0.000001 0.000000 25 H -0.004356 0.000008 -0.000000 -0.000000 0.000003 0.000001 26 H -0.013581 0.000308 -0.000001 -0.000000 -0.000006 0.000000 27 H 0.019655 -0.000123 0.000000 -0.000000 0.000005 -0.000000 28 H 0.060969 -0.000300 0.000031 -0.000032 -0.000005 -0.000076 13 14 15 16 17 18 1 C -0.000746 0.000838 -0.035373 0.152119 -0.508566 0.195388 2 C -0.007327 0.010599 -0.019804 -0.076809 0.024736 -0.097728 3 C 0.018120 -0.015834 0.421187 0.045369 -0.123487 0.094051 4 C 0.028787 -0.018349 -0.047107 0.013176 -0.036705 0.056141 5 C -0.011616 0.010510 -0.003258 0.018235 0.028890 -0.012227 6 C -0.029002 0.044484 -0.021994 0.095437 0.023297 -0.002206 7 C 0.002746 -0.005590 0.044239 -0.065876 0.227110 -0.220660 8 H -0.000001 -0.000001 -0.000366 -0.004086 -0.003602 0.001366 9 H -0.000001 -0.000003 0.000106 0.000062 0.000118 -0.000059 10 O -0.039955 -0.062949 -0.000009 0.000017 -0.000029 0.000031 11 C 0.419878 0.417215 0.002828 0.000022 0.000233 -0.000191 12 O -0.043573 -0.059397 -0.002053 -0.000009 0.000026 0.000230 13 H 0.590234 -0.061115 -0.000027 0.000000 0.000007 0.000002 14 H -0.061115 0.613919 0.000041 -0.000000 -0.000012 -0.000004 15 H -0.000027 0.000041 0.545754 0.000535 0.000210 -0.001175 16 O 0.000000 -0.000000 0.000535 8.303650 0.205508 -0.078636 17 C 0.000007 -0.000012 0.000210 0.205508 5.320989 -0.129478 18 C 0.000002 -0.000004 -0.001175 -0.078636 -0.129478 5.495687 19 N 0.000001 -0.000003 0.003769 -0.046311 0.028207 0.267759 20 C -0.000030 0.000015 0.000855 0.004834 0.031494 -0.137620 21 H -0.000000 0.000000 -0.000022 -0.001160 -0.004890 0.000035 22 H 0.000000 -0.000000 0.000081 -0.000814 -0.004848 0.006877 23 H 0.000000 -0.000000 0.000042 0.007987 0.029191 -0.014817 24 H 0.000000 -0.000000 0.000017 0.007629 -0.042242 0.425190 25 H 0.000000 -0.000000 -0.000026 -0.012919 -0.090331 0.445839 26 H -0.000000 0.000000 -0.000005 -0.070727 0.405786 -0.018788 27 H 0.000000 -0.000000 0.000009 -0.047703 0.469875 -0.076173 28 H -0.000000 0.000002 0.003323 -0.056239 0.009409 -0.027807 19 20 21 22 23 24 1 C 0.078610 -0.071904 0.012204 -0.005863 -0.032696 0.008425 2 C 0.015700 -0.003265 0.000932 0.000047 -0.018071 0.013146 3 C 0.167709 -0.050975 0.006240 0.015948 -0.014511 -0.003359 4 C 0.022719 -0.015966 0.001646 0.010934 -0.007399 -0.000736 5 C 0.006824 -0.005685 -0.000331 0.008829 -0.000648 0.000309 6 C 0.020600 0.019692 -0.000072 -0.009423 0.008639 -0.000767 7 C -0.181143 0.028019 -0.004852 -0.006748 0.021738 0.004056 8 H 0.000585 -0.002798 -0.000020 0.000048 -0.000417 -0.000005 9 H 0.000088 0.000216 -0.000000 -0.000007 0.000007 0.000000 10 O -0.000107 -0.000188 -0.000001 0.000002 0.000004 -0.000000 11 C -0.001157 0.000804 -0.000034 0.000427 -0.000061 0.000001 12 O 0.000137 -0.000500 -0.000002 -0.000042 -0.000002 0.000000 13 H 0.000001 -0.000030 -0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000015 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.003769 0.000855 -0.000022 0.000081 0.000042 0.000017 16 O -0.046311 0.004834 -0.001160 -0.000814 0.007987 0.007629 17 C 0.028207 0.031494 -0.004890 -0.004848 0.029191 -0.042242 18 C 0.267759 -0.137620 0.000035 0.006877 -0.014817 0.425190 19 N 6.739133 0.271196 -0.055158 -0.054459 -0.017828 -0.053056 20 C 0.271196 5.003916 0.408785 0.415611 0.406508 -0.004949 21 H -0.055158 0.408785 0.577805 -0.021097 -0.041831 0.002645 22 H -0.054459 0.415611 -0.021097 0.540667 -0.037968 0.000709 23 H -0.017828 0.406508 -0.041831 -0.037968 0.588074 -0.000092 24 H -0.053056 -0.004949 0.002645 0.000709 -0.000092 0.586487 25 H -0.067085 0.006161 0.000929 -0.000322 -0.001376 -0.039417 26 H 0.009325 -0.009500 0.000403 -0.000145 -0.000673 -0.010238 27 H -0.003042 0.003706 -0.000087 0.000067 -0.000203 0.005773 28 H -0.099392 0.017767 -0.000215 0.000516 -0.001162 0.000189 25 26 27 28 1 C 0.054218 0.024078 -0.001854 0.559576 2 C -0.009867 0.008919 -0.015837 -0.130565 3 C 0.008693 0.008135 -0.010158 -0.086781 4 C 0.001956 -0.000053 -0.000125 -0.001502 5 C 0.000211 -0.000532 0.000368 -0.003634 6 C -0.000906 -0.004625 0.002128 0.019716 7 C -0.004356 -0.013581 0.019655 0.060969 8 H 0.000008 0.000308 -0.000123 -0.000300 9 H -0.000000 -0.000001 0.000000 0.000031 10 O -0.000000 -0.000000 -0.000000 -0.000032 11 C 0.000003 -0.000006 0.000005 -0.000005 12 O 0.000001 0.000000 -0.000000 -0.000076 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000002 15 H -0.000026 -0.000005 0.000009 0.003323 16 O -0.012919 -0.070727 -0.047703 -0.056239 17 C -0.090331 0.405786 0.469875 0.009409 18 C 0.445839 -0.018788 -0.076173 -0.027807 19 N -0.067085 0.009325 -0.003042 -0.099392 20 C 0.006161 -0.009500 0.003706 0.017767 21 H 0.000929 0.000403 -0.000087 -0.000215 22 H -0.000322 -0.000145 0.000067 0.000516 23 H -0.001376 -0.000673 -0.000203 -0.001162 24 H -0.039417 -0.010238 0.005773 0.000189 25 H 0.601340 0.007112 -0.009948 0.003245 26 H 0.007112 0.620755 -0.057330 -0.001841 27 H -0.009948 -0.057330 0.618388 0.004413 28 H 0.003245 -0.001841 0.004413 0.633373 Mulliken charges: 1 1 C -0.038145 2 C 0.627079 3 C -0.423763 4 C 0.215067 5 C 0.388155 6 C -0.276570 7 C -0.403637 8 H 0.114888 9 H 0.096940 10 O -0.468044 11 C 0.168151 12 O -0.464817 13 H 0.133621 14 H 0.125635 15 H 0.108224 16 O -0.393293 17 C 0.139103 18 C -0.171028 19 N -0.053620 20 C -0.316197 21 H 0.118150 22 H 0.140971 23 H 0.127568 24 H 0.100283 25 H 0.106835 26 H 0.103224 27 H 0.098197 28 H 0.097023 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058878 2 C 0.627079 3 C -0.315539 4 C 0.215067 5 C 0.388155 6 C -0.179631 7 C -0.288749 10 O -0.468044 11 C 0.427407 12 O -0.464817 16 O -0.393293 17 C 0.340524 18 C 0.036091 19 N -0.053620 20 C 0.070492 Electronic spatial extent (au): = 3713.5535 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3848 Y= -0.6536 Z= 0.3679 Tot= 0.8430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8889 YY= -92.1942 ZZ= -88.1714 XY= -0.3384 XZ= -2.4193 YZ= 1.1959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1959 YY= -8.1094 ZZ= -4.0866 XY= -0.3384 XZ= -2.4193 YZ= 1.1959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7735 YYY= 10.8777 ZZZ= -1.7346 XYY= 5.2075 XXY= -22.3504 XXZ= -5.1392 XZZ= -2.5329 YZZ= -5.9356 YYZ= 7.0613 XYZ= -4.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3409.0272 YYYY= -643.4251 ZZZZ= -344.5192 XXXY= -109.3300 XXXZ= -30.9666 YYYX= 1.9635 YYYZ= 14.0827 ZZZX= 5.3487 ZZZY= -2.2083 XXYY= -792.1711 XXZZ= -687.7973 YYZZ= -162.7123 XXYZ= -18.0901 YYXZ= 3.4915 ZZXY= 0.6322 N-N= 1.009487489270D+03 E-N=-3.670842938415D+03 KE= 7.046563393881D+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 0.000172857 0.000266199 -0.000008470 2 6 -0.001057352 -0.000562557 0.001437084 3 6 0.000250869 0.000683113 -0.001819489 4 6 -0.001771080 -0.000568483 0.000455732 5 6 0.003522861 -0.000809354 -0.000771971 6 6 -0.002984890 0.000028479 0.000195985 7 6 0.005374308 0.000243258 0.001137167 8 1 -0.002831170 0.000076751 -0.001634898 9 1 0.000863937 -0.000003938 -0.000570794 10 8 0.009743721 0.002827413 0.004576053 11 6 0.000754506 -0.001101030 0.002860053 12 8 -0.000285122 0.002469778 0.010095668 13 1 -0.006915973 0.010805514 -0.011205582 14 1 -0.003587456 -0.014215002 -0.005954396 15 1 -0.001207523 -0.000199282 0.001094094 16 8 -0.000039944 0.000181306 -0.000080822 17 6 -0.001517330 -0.003675483 0.001385266 18 6 0.000023489 0.000070996 0.000024931 19 7 0.000024245 0.000039537 0.000084282 20 6 -0.000015899 -0.000070012 0.000037121 21 1 0.000003141 0.000008858 0.000001215 22 1 -0.000008753 -0.000025246 -0.000028169 23 1 0.000010644 0.000013076 -0.000001705 24 1 0.000000869 0.000015413 0.000017835 25 1 0.000021475 0.000022476 -0.000012495 26 1 0.001764125 0.001588436 0.000179440 27 1 -0.000299679 0.001882304 -0.001432393 28 1 -0.000008877 0.000007477 -0.000060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.014215002 RMS 0.003255131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017009962 RMS 0.002315248 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 --- 0.00589 0.00666 0.00782 0.01199 0.01321 Eigenvalues --- 0.01530 0.02055 0.02099 0.02136 0.02190 Eigenvalues --- 0.02219 0.02252 0.02306 0.02346 0.03489 Eigenvalues --- 0.03672 0.04741 0.05483 0.05652 0.05887 Eigenvalues --- 0.06151 0.06979 0.07561 0.07622 0.08407 Eigenvalues --- 0.08693 0.08989 0.09951 0.11126 0.11397 Eigenvalues --- 0.11519 0.11767 0.12608 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16209 Eigenvalues --- 0.19363 0.21391 0.22449 0.23486 0.23688 Eigenvalues --- 0.24537 0.24831 0.25000 0.26725 0.31346 Eigenvalues --- 0.31596 0.31915 0.33411 0.33740 0.33842 Eigenvalues --- 0.34042 0.34505 0.34556 0.34719 0.34842 Eigenvalues --- 0.34929 0.34956 0.35396 0.35544 0.35647 Eigenvalues --- 0.35890 0.36502 0.37342 0.37736 0.39509 Eigenvalues --- 0.41429 0.41883 0.44798 0.46465 0.47161 Eigenvalues --- 0.48885 0.49945 0.50129 RFO step: Lambda=-2.61331570D-03 EMin= 5.89259578D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01239216 RMS(Int)= 0.00007985 Iteration 2 RMS(Cart)= 0.00010488 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84889 -0.00010 0.00000 -0.00033 -0.00033 2.84856 R2 2.72490 0.00001 0.00000 0.00004 0.00004 2.72494 R3 2.76072 -0.00005 0.00000 -0.00012 -0.00012 2.76060 R4 2.07771 0.00002 0.00000 0.00006 0.00006 2.07777 R5 2.66374 -0.00106 0.00000 -0.00265 -0.00265 2.66110 R6 2.63046 -0.00179 0.00000 -0.00406 -0.00405 2.62641 R7 2.59408 -0.00012 0.00000 -0.00021 -0.00021 2.59386 R8 2.05037 -0.00160 0.00000 -0.00448 -0.00448 2.04589 R9 2.62657 -0.00206 0.00000 -0.00276 -0.00281 2.62376 R10 2.59550 0.00012 0.00000 0.00065 0.00064 2.59614 R11 2.59283 0.00120 0.00000 0.00259 0.00259 2.59542 R12 2.59528 0.00011 0.00000 0.00063 0.00061 2.59589 R13 2.65355 -0.00020 0.00000 -0.00048 -0.00048 2.65307 R14 2.04801 -0.00103 0.00000 -0.00289 -0.00289 2.04512 R15 2.03303 0.00327 0.00000 0.00889 0.00889 2.04193 R16 2.73975 -0.01060 0.00000 -0.02878 -0.02875 2.71101 R17 2.73451 -0.00950 0.00000 -0.02569 -0.02565 2.70886 R18 2.10999 -0.01701 0.00000 -0.05286 -0.05286 2.05713 R19 2.12056 -0.01577 0.00000 -0.04988 -0.04988 2.07068 R20 2.70528 -0.00009 0.00000 -0.00021 -0.00021 2.70507 R21 2.92962 0.00002 0.00000 0.00006 0.00006 2.92968 R22 2.07260 -0.00238 0.00000 -0.00694 -0.00694 2.06566 R23 2.05932 0.00238 0.00000 0.00677 0.00677 2.06609 R24 2.77638 -0.00001 0.00000 -0.00003 -0.00003 2.77634 R25 2.05790 -0.00002 0.00000 -0.00006 -0.00006 2.05784 R26 2.06486 0.00003 0.00000 0.00010 0.00010 2.06496 R27 2.77554 0.00007 0.00000 0.00019 0.00019 2.77573 R28 2.06133 -0.00001 0.00000 -0.00002 -0.00002 2.06131 R29 2.05746 -0.00003 0.00000 -0.00008 -0.00008 2.05738 R30 2.07597 -0.00001 0.00000 -0.00003 -0.00003 2.07594 A1 1.94292 -0.00008 0.00000 -0.00048 -0.00048 1.94245 A2 2.02396 -0.00002 0.00000 -0.00016 -0.00016 2.02380 A3 1.89921 0.00006 0.00000 0.00057 0.00057 1.89978 A4 1.85774 0.00008 0.00000 0.00032 0.00032 1.85805 A5 1.87794 -0.00002 0.00000 -0.00025 -0.00025 1.87769 A6 1.85523 -0.00002 0.00000 0.00000 0.00000 1.85523 A7 2.05803 -0.00020 0.00000 -0.00058 -0.00059 2.05743 A8 2.12318 0.00000 0.00000 0.00023 0.00022 2.12340 A9 2.10196 0.00020 0.00000 0.00030 0.00029 2.10225 A10 2.04823 -0.00023 0.00000 -0.00090 -0.00090 2.04733 A11 2.11366 0.00044 0.00000 0.00245 0.00245 2.11611 A12 2.12126 -0.00021 0.00000 -0.00155 -0.00155 2.11972 A13 2.12903 0.00035 0.00000 0.00096 0.00096 2.13000 A14 2.23575 0.00093 0.00000 0.00168 0.00170 2.23745 A15 1.91761 -0.00126 0.00000 -0.00226 -0.00233 1.91528 A16 2.12210 0.00006 0.00000 0.00025 0.00025 2.12235 A17 1.91615 -0.00056 0.00000 0.00037 0.00028 1.91643 A18 2.24413 0.00052 0.00000 -0.00013 -0.00012 2.24401 A19 2.04780 -0.00098 0.00000 -0.00329 -0.00330 2.04450 A20 2.11675 0.00052 0.00000 0.00185 0.00185 2.11860 A21 2.11863 0.00046 0.00000 0.00146 0.00145 2.12009 A22 2.11723 0.00061 0.00000 0.00268 0.00268 2.11991 A23 2.07583 -0.00034 0.00000 -0.00156 -0.00156 2.07427 A24 2.09008 -0.00027 0.00000 -0.00114 -0.00114 2.08894 A25 1.84324 -0.00203 0.00000 -0.00898 -0.00897 1.83426 A26 1.85944 0.00592 0.00000 0.02242 0.02251 1.88195 A27 1.91307 -0.00172 0.00000 -0.00464 -0.00467 1.90839 A28 1.91629 -0.00179 0.00000 -0.01001 -0.00999 1.90630 A29 1.91363 -0.00156 0.00000 -0.00360 -0.00363 1.91001 A30 1.91837 -0.00191 0.00000 -0.01072 -0.01070 1.90767 A31 1.94127 0.00123 0.00000 0.00708 0.00705 1.94832 A32 1.84388 -0.00193 0.00000 -0.00862 -0.00861 1.83527 A33 1.86896 -0.00005 0.00000 -0.00017 -0.00017 1.86879 A34 1.82751 0.00002 0.00000 -0.00003 -0.00003 1.82749 A35 1.88982 -0.00001 0.00000 0.00039 0.00038 1.89021 A36 1.92262 -0.00015 0.00000 -0.00218 -0.00218 1.92043 A37 1.96920 0.00011 0.00000 0.00143 0.00143 1.97064 A38 1.95607 0.00004 0.00000 0.00008 0.00008 1.95615 A39 1.89670 -0.00002 0.00000 0.00020 0.00020 1.89689 A40 1.82369 0.00000 0.00000 -0.00004 -0.00004 1.82365 A41 1.97929 -0.00001 0.00000 -0.00007 -0.00007 1.97922 A42 1.92560 0.00000 0.00000 0.00011 0.00011 1.92571 A43 1.94019 -0.00000 0.00000 -0.00008 -0.00008 1.94011 A44 1.90410 -0.00001 0.00000 0.00002 0.00002 1.90412 A45 1.88977 0.00000 0.00000 0.00006 0.00006 1.88983 A46 1.76019 -0.00007 0.00000 -0.00045 -0.00045 1.75974 A47 2.00083 0.00007 0.00000 0.00039 0.00039 2.00122 A48 1.95824 0.00000 0.00000 -0.00015 -0.00015 1.95809 A49 1.88941 -0.00001 0.00000 -0.00011 -0.00011 1.88930 A50 1.91324 0.00004 0.00000 0.00028 0.00028 1.91352 A51 1.98984 -0.00002 0.00000 -0.00013 -0.00013 1.98972 A52 1.88497 -0.00001 0.00000 -0.00009 -0.00009 1.88488 A53 1.89573 0.00001 0.00000 0.00002 0.00002 1.89576 A54 1.88804 -0.00000 0.00000 0.00003 0.00003 1.88807 D1 -2.98768 0.00011 0.00000 0.00590 0.00590 -2.98178 D2 0.14772 -0.00006 0.00000 -0.00300 -0.00300 0.14472 D3 1.16849 0.00009 0.00000 0.00599 0.00599 1.17447 D4 -1.97930 -0.00008 0.00000 -0.00291 -0.00291 -1.98221 D5 -0.92092 0.00009 0.00000 0.00566 0.00566 -0.91526 D6 2.21448 -0.00008 0.00000 -0.00324 -0.00324 2.21124 D7 -2.74794 0.00003 0.00000 0.00073 0.00073 -2.74721 D8 -0.52715 0.00001 0.00000 0.00044 0.00044 -0.52671 D9 1.45574 0.00001 0.00000 0.00047 0.00047 1.45622 D10 2.88478 -0.00003 0.00000 -0.00019 -0.00019 2.88459 D11 0.77745 -0.00002 0.00000 0.00009 0.00009 0.77754 D12 0.71313 0.00003 0.00000 0.00029 0.00029 0.71342 D13 -1.39420 0.00003 0.00000 0.00057 0.00057 -1.39362 D14 -1.28527 0.00002 0.00000 0.00044 0.00044 -1.28483 D15 2.89059 0.00003 0.00000 0.00072 0.00072 2.89131 D16 3.14150 -0.00012 0.00000 -0.00727 -0.00727 3.13422 D17 -0.00810 -0.00012 0.00000 -0.00713 -0.00713 -0.01523 D18 0.00602 0.00005 0.00000 0.00151 0.00151 0.00753 D19 3.13961 0.00005 0.00000 0.00166 0.00166 3.14127 D20 -3.14116 0.00015 0.00000 0.00674 0.00674 -3.13442 D21 -0.00922 0.00007 0.00000 0.00466 0.00466 -0.00456 D22 -0.00592 -0.00003 0.00000 -0.00238 -0.00238 -0.00830 D23 3.12603 -0.00011 0.00000 -0.00446 -0.00446 3.12156 D24 -0.00207 -0.00006 0.00000 -0.00090 -0.00090 -0.00297 D25 3.09237 0.00037 0.00000 0.01037 0.01038 3.10275 D26 -3.13562 -0.00006 0.00000 -0.00106 -0.00107 -3.13668 D27 -0.04118 0.00036 0.00000 0.01020 0.01021 -0.03097 D28 -0.00221 0.00004 0.00000 0.00113 0.00113 -0.00109 D29 3.09987 0.00050 0.00000 0.01314 0.01313 3.11301 D30 -3.10436 -0.00036 0.00000 -0.00838 -0.00837 -3.11273 D31 -0.00227 0.00010 0.00000 0.00363 0.00364 0.00137 D32 3.01545 0.00026 0.00000 -0.00587 -0.00589 3.00956 D33 -0.16867 0.00067 0.00000 0.00435 0.00433 -0.16434 D34 0.00245 -0.00002 0.00000 -0.00185 -0.00185 0.00060 D35 3.14066 0.00014 0.00000 0.00464 0.00464 -3.13789 D36 -3.09158 -0.00053 0.00000 -0.01632 -0.01631 -3.10789 D37 0.04662 -0.00037 0.00000 -0.00983 -0.00983 0.03679 D38 0.17182 -0.00075 0.00000 -0.00977 -0.00976 0.16206 D39 -3.01283 -0.00027 0.00000 0.00332 0.00333 -3.00949 D40 0.00158 0.00001 0.00000 0.00249 0.00249 0.00407 D41 -3.13028 0.00009 0.00000 0.00459 0.00459 -3.12569 D42 -3.13662 -0.00015 0.00000 -0.00401 -0.00400 -3.14062 D43 0.01470 -0.00007 0.00000 -0.00191 -0.00190 0.01280 D44 -0.27044 0.00000 0.00000 0.00826 0.00830 -0.26213 D45 -2.33967 -0.00059 0.00000 0.00228 0.00229 -2.33739 D46 1.80616 0.00018 0.00000 0.00301 0.00298 1.80914 D47 0.26906 0.00010 0.00000 -0.00596 -0.00600 0.26306 D48 2.33793 0.00059 0.00000 -0.00065 -0.00065 2.33728 D49 -1.80617 -0.00015 0.00000 -0.00119 -0.00116 -1.80734 D50 0.11894 -0.00006 0.00000 -0.00107 -0.00107 0.11787 D51 2.22389 0.00008 0.00000 0.00078 0.00078 2.22467 D52 -1.98735 -0.00004 0.00000 -0.00001 -0.00001 -1.98736 D53 0.31986 0.00007 0.00000 0.00124 0.00124 0.32110 D54 2.43540 0.00007 0.00000 0.00108 0.00108 2.43649 D55 -1.72455 0.00007 0.00000 0.00119 0.00119 -1.72336 D56 -1.73155 0.00000 0.00000 0.00006 0.00006 -1.73149 D57 0.38400 0.00000 0.00000 -0.00010 -0.00010 0.38390 D58 2.50724 0.00001 0.00000 0.00000 0.00000 2.50724 D59 2.40380 -0.00008 0.00000 -0.00135 -0.00135 2.40245 D60 -1.76383 -0.00008 0.00000 -0.00152 -0.00152 -1.76535 D61 0.35940 -0.00008 0.00000 -0.00141 -0.00141 0.35799 D62 -0.61577 -0.00003 0.00000 -0.00082 -0.00082 -0.61660 D63 1.52154 0.00001 0.00000 -0.00071 -0.00071 1.52084 D64 -2.75702 -0.00003 0.00000 -0.00067 -0.00067 -2.75769 D65 -0.61970 0.00002 0.00000 -0.00055 -0.00055 -0.62025 D66 1.44339 -0.00003 0.00000 -0.00071 -0.00071 1.44268 D67 -2.70248 0.00002 0.00000 -0.00059 -0.00059 -2.70307 D68 3.10353 -0.00003 0.00000 -0.00071 -0.00071 3.10283 D69 -1.12741 -0.00003 0.00000 -0.00073 -0.00073 -1.12814 D70 0.99181 -0.00002 0.00000 -0.00057 -0.00057 0.99123 D71 1.10933 0.00001 0.00000 -0.00028 -0.00028 1.10905 D72 -3.12162 0.00001 0.00000 -0.00030 -0.00030 -3.12192 D73 -1.00240 0.00002 0.00000 -0.00015 -0.00015 -1.00255 Item Value Threshold Converged? Maximum Force 0.017010 0.000450 NO RMS Force 0.002315 0.000300 NO Maximum Displacement 0.069386 0.001800 NO RMS Displacement 0.012360 0.001200 NO Predicted change in Energy=-1.319374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003343 -0.004872 0.006087 2 6 0 0.003604 -0.011696 1.513463 3 6 0 1.248424 -0.010119 2.171811 4 6 0 1.234774 -0.007396 3.544354 5 6 0 0.050564 -0.002718 4.269181 6 6 0 -1.173950 0.000706 3.647182 7 6 0 -1.179167 -0.001476 2.243250 8 1 0 -2.119679 0.015993 1.711552 9 1 0 -2.094852 0.007767 4.215609 10 8 0 0.327969 -0.037790 5.614108 11 6 0 1.745937 0.158601 5.708362 12 8 0 2.305139 -0.047386 4.404639 13 1 0 2.165373 -0.568552 6.401428 14 1 0 1.947171 1.186418 6.030517 15 1 0 2.177554 -0.018296 1.616154 16 8 0 -1.323931 0.206443 -0.516390 17 6 0 -1.339560 -0.317366 -1.848481 18 6 0 0.035399 -1.014318 -2.013512 19 7 0 0.514717 -1.211791 -0.638833 20 6 0 0.028995 -2.470153 -0.057343 21 1 0 0.440781 -3.296346 -0.638448 22 1 0 0.391214 -2.564611 0.964998 23 1 0 -1.065549 -2.562670 -0.043063 24 1 0 -0.020855 -1.960337 -2.549907 25 1 0 0.731407 -0.360209 -2.544332 26 1 0 -2.180804 -1.009951 -1.935117 27 1 0 -1.478161 0.493821 -2.568296 28 1 0 0.634558 0.823901 -0.345507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507392 0.000000 3 C 2.498122 1.408191 0.000000 4 C 3.746434 2.374935 1.372614 0.000000 5 C 4.263356 2.756132 2.415344 1.388434 0.000000 6 C 3.826699 2.437118 2.836324 2.410931 1.373437 7 C 2.530463 1.389834 2.428657 2.742264 2.369944 8 H 2.723284 2.132683 3.399506 3.822573 3.354366 9 H 4.703474 3.421329 3.918537 3.396649 2.146111 10 O 5.617506 4.113537 3.563343 2.259890 1.373686 11 C 5.964839 4.545537 3.575358 2.229748 2.229699 12 O 4.964609 3.695570 2.470538 1.373817 2.259082 13 H 6.774400 5.373596 4.363749 3.056760 3.055988 14 H 6.441382 5.061295 4.099947 2.848457 2.848415 15 H 2.705493 2.176385 1.082637 2.146371 3.400423 16 O 1.441975 2.435208 3.726974 4.804409 4.983440 17 C 2.310943 3.633206 4.791117 5.983807 6.281499 18 C 2.258049 3.666854 4.471775 5.774277 6.363631 19 N 1.460848 2.516713 3.143574 4.412267 5.076011 20 C 2.466230 2.917548 3.536651 4.526732 4.980714 21 H 3.382392 3.951047 4.398765 5.379912 5.923265 22 H 2.760836 2.639778 2.952394 3.728809 4.194873 23 H 2.772594 3.173851 4.095809 4.968951 5.137559 24 H 3.218312 4.506526 5.263937 6.521549 7.094881 25 H 2.676000 4.137253 4.757297 6.119637 6.856771 26 H 3.090138 4.202482 5.442988 6.534209 6.669845 27 H 3.011809 4.371720 5.491524 6.706394 7.023862 28 H 1.099507 2.133564 2.722004 4.022727 4.724372 6 7 8 9 10 6 C 0.000000 7 C 1.403943 0.000000 8 H 2.154367 1.080542 0.000000 9 H 1.082229 2.174572 2.504193 0.000000 10 O 2.475084 3.692622 4.606931 2.797845 0.000000 11 C 3.577588 4.537494 5.562177 4.123436 1.434603 12 O 3.560915 4.100500 5.180324 4.404396 2.317781 13 H 4.365891 5.366373 6.379521 4.822807 2.068244 14 H 4.102145 5.052570 6.046703 4.584873 2.072172 15 H 3.918931 3.414836 4.298429 5.001130 4.405108 16 O 4.171349 2.771246 2.373440 4.798501 6.353852 17 C 5.507350 4.107040 3.659720 6.119588 7.651735 18 C 5.876756 4.541040 4.425157 6.662175 7.695440 19 N 4.763577 3.555349 3.737888 5.644713 6.364937 20 C 4.612562 3.584236 3.731852 5.376703 6.178280 21 H 5.643096 4.667396 4.801047 6.395973 7.051622 22 H 4.027990 3.266448 3.677152 4.833645 5.291791 23 H 4.494503 3.435091 3.292320 5.079656 6.349842 24 H 6.601457 5.305957 5.144996 7.344870 8.394582 25 H 6.488104 5.167197 5.136416 7.336208 8.174770 26 H 5.761705 4.413507 3.788732 6.234947 8.014352 27 H 6.242425 4.846205 4.353960 6.829197 8.396217 28 H 4.459811 3.266881 3.531293 5.377688 6.029388 11 12 13 14 15 11 C 0.000000 12 O 1.433468 0.000000 13 H 1.088585 2.068408 0.000000 14 H 1.095758 2.072170 1.806960 0.000000 15 H 4.118707 2.791554 4.816821 4.581595 0.000000 16 O 6.940744 6.119731 7.786659 7.383932 4.105929 17 C 8.176351 7.242805 8.967086 8.668481 4.946032 18 C 7.995563 6.875998 8.691761 8.555964 4.330747 19 N 6.609142 5.477049 7.259731 7.230737 3.045394 20 C 6.565181 5.564164 7.063704 7.356083 3.664492 21 H 7.343166 6.282062 7.744348 8.175541 4.341109 22 H 5.634772 4.672329 6.056951 6.492357 3.177850 23 H 6.956196 6.121295 7.479761 7.747291 4.443485 24 H 8.706920 7.578611 9.318962 9.348736 5.095154 25 H 8.330990 7.131809 9.062355 8.797623 4.417906 26 H 8.672230 7.825773 9.411804 9.236641 5.708782 27 H 8.888771 7.951610 9.739606 9.281820 5.579977 28 H 6.190890 5.110173 7.057156 6.519820 2.634056 16 17 18 19 20 16 O 0.000000 17 C 1.431462 0.000000 18 C 2.362077 1.550319 0.000000 19 N 2.325297 2.387799 1.469178 0.000000 20 C 3.034023 3.116987 2.438461 1.468854 0.000000 21 H 3.924110 3.675339 2.694956 2.085866 1.090800 22 H 3.579800 3.995166 3.376616 2.101820 1.088718 23 H 2.821132 2.894133 2.737179 2.162650 1.098540 24 H 3.244708 2.220436 1.088961 2.121170 2.544655 25 H 2.942457 2.185165 1.092728 2.098350 3.336219 26 H 2.055876 1.093102 2.217593 2.997820 3.246757 27 H 2.077665 1.093329 2.207517 3.256302 4.166718 28 H 2.060615 2.731036 2.553484 2.060204 3.361627 21 22 23 24 25 21 H 0.000000 22 H 1.763216 0.000000 23 H 1.778143 1.771539 0.000000 24 H 2.377332 3.590196 2.781808 0.000000 25 H 3.512515 4.158186 3.786321 1.768145 0.000000 26 H 3.712366 4.176471 2.689721 2.438561 3.045370 27 H 4.666050 5.033163 3.986124 2.854289 2.368994 28 H 4.135191 3.641243 3.801407 3.611222 2.499266 26 27 28 26 H 0.000000 27 H 1.776500 0.000000 28 H 3.717006 3.084368 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705305 -0.075967 -0.648110 2 6 0 -0.257575 0.204951 -0.336033 3 6 0 0.676350 -0.824761 -0.560712 4 6 0 1.992424 -0.553197 -0.280937 5 6 0 2.403221 0.682379 0.201084 6 6 0 1.509809 1.701722 0.422634 7 6 0 0.159081 1.441923 0.141393 8 1 0 -0.576986 2.219521 0.286719 9 1 0 1.834304 2.664576 0.795240 10 8 0 3.758072 0.666671 0.427235 11 6 0 4.217917 -0.566388 -0.143900 12 8 0 3.072644 -1.396708 -0.375738 13 1 0 4.887825 -1.060860 0.557340 14 1 0 4.714072 -0.358890 -1.098604 15 1 0 0.365968 -1.793204 -0.932040 16 8 0 -2.500036 1.124799 -0.571579 17 6 0 -3.854228 0.718911 -0.346847 18 6 0 -3.773815 -0.812875 -0.121781 19 7 0 -2.363331 -1.062862 0.204602 20 6 0 -2.090819 -0.911557 1.640002 21 1 0 -2.660521 -1.670604 2.177712 22 1 0 -1.033428 -1.085803 1.832016 23 1 0 -2.354210 0.075784 2.043204 24 1 0 -4.429818 -1.168509 0.671327 25 1 0 -4.027850 -1.345652 -1.041384 26 1 0 -4.233852 1.257767 0.525158 27 1 0 -4.470652 0.975278 -1.212679 28 1 0 -1.779339 -0.458314 -1.676334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7592468 0.3203744 0.2966925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.6388219920 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.74D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000545 0.000257 0.000396 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580111861 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001752 -0.000010063 -0.000066335 2 6 -0.000264004 0.000008463 0.000131016 3 6 -0.000184915 0.000282623 -0.000355473 4 6 -0.000817861 -0.000352485 -0.001329461 5 6 -0.000777016 -0.000212427 -0.001271067 6 6 -0.000586223 0.000187498 -0.000153576 7 6 0.000466040 0.000037720 0.000119898 8 1 -0.000057960 -0.000052542 -0.000027118 9 1 0.000080816 -0.000049389 -0.000041701 10 8 0.002373212 0.000023236 -0.000069719 11 6 0.000024564 0.000371117 0.000925247 12 8 -0.000601681 -0.000035117 0.001938337 13 1 0.000220992 -0.000221457 0.000182259 14 1 0.000074422 0.000087827 0.000022716 15 1 0.000071712 -0.000088544 0.000113156 16 8 0.000045467 0.000020628 0.000008804 17 6 -0.000145031 -0.000378988 0.000056374 18 6 0.000004436 0.000046987 -0.000083235 19 7 -0.000015804 0.000079441 0.000007019 20 6 -0.000024990 0.000004701 0.000002896 21 1 0.000001463 0.000007324 0.000002080 22 1 0.000009659 0.000005206 0.000010860 23 1 0.000001564 0.000001214 0.000004437 24 1 -0.000002911 -0.000006630 -0.000014564 25 1 -0.000017384 -0.000014367 0.000012516 26 1 0.000115886 0.000148329 -0.000002056 27 1 0.000019024 0.000128549 -0.000150988 28 1 -0.000011724 -0.000018851 0.000027677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373212 RMS 0.000449833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662655 RMS 0.000315786 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-03 DEPred=-1.32D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 5.0454D-01 2.9332D-01 Trust test= 9.97D-01 RLast= 9.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.00666 0.00782 0.01199 0.01313 Eigenvalues --- 0.01531 0.02055 0.02099 0.02136 0.02187 Eigenvalues --- 0.02219 0.02251 0.02305 0.02339 0.03489 Eigenvalues --- 0.03672 0.04742 0.05477 0.05651 0.05885 Eigenvalues --- 0.06151 0.06980 0.07456 0.07621 0.08407 Eigenvalues --- 0.08692 0.08989 0.09897 0.11132 0.11397 Eigenvalues --- 0.11666 0.11909 0.12606 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16207 Eigenvalues --- 0.19362 0.21389 0.22409 0.23512 0.24273 Eigenvalues --- 0.24555 0.24858 0.24994 0.26725 0.31397 Eigenvalues --- 0.31599 0.32575 0.33412 0.33741 0.33842 Eigenvalues --- 0.33997 0.34505 0.34555 0.34610 0.34719 Eigenvalues --- 0.34912 0.34929 0.34957 0.35407 0.35544 Eigenvalues --- 0.35890 0.36505 0.37392 0.37737 0.39512 Eigenvalues --- 0.41339 0.41876 0.44775 0.46414 0.47164 Eigenvalues --- 0.48879 0.50023 0.50577 RFO step: Lambda=-5.41063129D-05 EMin= 5.89435948D-03 Quartic linear search produced a step of -0.01335. Iteration 1 RMS(Cart)= 0.00253618 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84856 0.00019 0.00000 0.00057 0.00057 2.84913 R2 2.72494 0.00002 -0.00000 0.00006 0.00006 2.72500 R3 2.76060 -0.00003 0.00000 -0.00012 -0.00012 2.76048 R4 2.07777 -0.00003 -0.00000 -0.00008 -0.00009 2.07768 R5 2.66110 0.00009 0.00004 0.00010 0.00013 2.66123 R6 2.62641 -0.00009 0.00005 -0.00032 -0.00027 2.62614 R7 2.59386 0.00019 0.00000 0.00037 0.00037 2.59424 R8 2.04589 0.00000 0.00006 -0.00014 -0.00008 2.04580 R9 2.62376 -0.00052 0.00004 -0.00114 -0.00110 2.62266 R10 2.59614 0.00166 -0.00001 0.00332 0.00331 2.59945 R11 2.59542 0.00033 -0.00003 0.00073 0.00069 2.59611 R12 2.59589 0.00141 -0.00001 0.00277 0.00276 2.59865 R13 2.65307 0.00001 0.00001 0.00000 0.00001 2.65308 R14 2.04512 -0.00009 0.00004 -0.00035 -0.00031 2.04480 R15 2.04193 0.00006 -0.00012 0.00048 0.00036 2.04229 R16 2.71101 -0.00082 0.00038 -0.00319 -0.00281 2.70820 R17 2.70886 -0.00054 0.00034 -0.00229 -0.00195 2.70692 R18 2.05713 0.00035 0.00071 -0.00076 -0.00005 2.05707 R19 2.07068 0.00010 0.00067 -0.00142 -0.00075 2.06993 R20 2.70507 0.00011 0.00000 0.00029 0.00030 2.70537 R21 2.92968 -0.00005 -0.00000 -0.00015 -0.00015 2.92952 R22 2.06566 -0.00018 0.00009 -0.00077 -0.00068 2.06498 R23 2.06609 0.00019 -0.00009 0.00078 0.00069 2.06678 R24 2.77634 0.00007 0.00000 0.00015 0.00015 2.77649 R25 2.05784 0.00001 0.00000 0.00003 0.00004 2.05787 R26 2.06496 -0.00003 -0.00000 -0.00007 -0.00007 2.06489 R27 2.77573 -0.00000 -0.00000 -0.00000 -0.00001 2.77572 R28 2.06131 -0.00001 0.00000 -0.00002 -0.00002 2.06130 R29 2.05738 0.00001 0.00000 0.00003 0.00003 2.05741 R30 2.07594 -0.00000 0.00000 -0.00001 -0.00000 2.07593 A1 1.94245 0.00011 0.00001 0.00080 0.00080 1.94325 A2 2.02380 -0.00002 0.00000 -0.00009 -0.00009 2.02371 A3 1.89978 -0.00003 -0.00001 -0.00033 -0.00033 1.89945 A4 1.85805 -0.00005 -0.00000 -0.00020 -0.00020 1.85785 A5 1.87769 -0.00002 0.00000 -0.00013 -0.00013 1.87756 A6 1.85523 0.00001 -0.00000 -0.00009 -0.00009 1.85514 A7 2.05743 -0.00007 0.00001 -0.00029 -0.00029 2.05715 A8 2.12340 0.00013 -0.00000 0.00051 0.00050 2.12390 A9 2.10225 -0.00006 -0.00000 -0.00022 -0.00022 2.10203 A10 2.04733 -0.00008 0.00001 -0.00037 -0.00036 2.04697 A11 2.11611 0.00017 -0.00003 0.00110 0.00106 2.11717 A12 2.11972 -0.00010 0.00002 -0.00074 -0.00072 2.11900 A13 2.13000 0.00006 -0.00001 0.00025 0.00023 2.13023 A14 2.23745 0.00066 -0.00002 0.00262 0.00259 2.24005 A15 1.91528 -0.00073 0.00003 -0.00276 -0.00273 1.91255 A16 2.12235 0.00015 -0.00000 0.00060 0.00060 2.12295 A17 1.91643 -0.00083 -0.00000 -0.00319 -0.00319 1.91324 A18 2.24401 0.00068 0.00000 0.00265 0.00265 2.24666 A19 2.04450 -0.00025 0.00004 -0.00118 -0.00114 2.04336 A20 2.11860 0.00012 -0.00002 0.00056 0.00053 2.11913 A21 2.12009 0.00013 -0.00002 0.00063 0.00061 2.12069 A22 2.11991 0.00018 -0.00004 0.00092 0.00088 2.12080 A23 2.07427 -0.00008 0.00002 -0.00044 -0.00042 2.07385 A24 2.08894 -0.00009 0.00002 -0.00048 -0.00046 2.08848 A25 1.83426 0.00157 0.00012 0.00573 0.00585 1.84012 A26 1.88195 -0.00136 -0.00030 -0.00575 -0.00605 1.87589 A27 1.90839 0.00042 0.00006 0.00151 0.00157 1.90997 A28 1.90630 0.00038 0.00013 0.00168 0.00181 1.90811 A29 1.91001 0.00024 0.00005 0.00018 0.00023 1.91024 A30 1.90767 0.00031 0.00014 0.00092 0.00106 1.90873 A31 1.94832 -0.00004 -0.00009 0.00120 0.00110 1.94942 A32 1.83527 0.00133 0.00011 0.00502 0.00513 1.84040 A33 1.86879 0.00004 0.00000 0.00019 0.00019 1.86899 A34 1.82749 -0.00002 0.00000 -0.00002 -0.00002 1.82746 A35 1.89021 -0.00000 -0.00001 0.00020 0.00020 1.89041 A36 1.92043 0.00004 0.00003 -0.00000 0.00003 1.92046 A37 1.97064 0.00005 -0.00002 0.00053 0.00051 1.97114 A38 1.95615 -0.00005 -0.00000 -0.00061 -0.00061 1.95554 A39 1.89689 -0.00000 -0.00000 -0.00007 -0.00007 1.89682 A40 1.82365 -0.00001 0.00000 -0.00006 -0.00006 1.82359 A41 1.97922 -0.00001 0.00000 0.00002 0.00003 1.97925 A42 1.92571 0.00001 -0.00000 -0.00005 -0.00005 1.92566 A43 1.94011 0.00002 0.00000 0.00014 0.00014 1.94025 A44 1.90412 -0.00001 -0.00000 -0.00004 -0.00004 1.90408 A45 1.88983 -0.00000 -0.00000 -0.00001 -0.00001 1.88982 A46 1.75974 0.00006 0.00001 0.00038 0.00039 1.76013 A47 2.00122 -0.00005 -0.00001 -0.00031 -0.00031 2.00091 A48 1.95809 -0.00000 0.00000 0.00007 0.00007 1.95816 A49 1.88930 -0.00000 0.00000 -0.00002 -0.00002 1.88928 A50 1.91352 -0.00001 -0.00000 -0.00008 -0.00009 1.91343 A51 1.98972 0.00001 0.00000 0.00004 0.00004 1.98975 A52 1.88488 0.00000 0.00000 0.00000 0.00001 1.88488 A53 1.89576 0.00000 -0.00000 0.00005 0.00005 1.89581 A54 1.88807 0.00000 -0.00000 0.00001 0.00001 1.88808 D1 -2.98178 -0.00001 -0.00008 0.00062 0.00055 -2.98123 D2 0.14472 -0.00000 0.00004 0.00034 0.00038 0.14511 D3 1.17447 -0.00001 -0.00008 0.00031 0.00023 1.17470 D4 -1.98221 -0.00000 0.00004 0.00003 0.00007 -1.98215 D5 -0.91526 0.00002 -0.00008 0.00074 0.00066 -0.91460 D6 2.21124 0.00002 0.00004 0.00046 0.00050 2.21174 D7 -2.74721 0.00003 -0.00001 -0.00000 -0.00001 -2.74722 D8 -0.52671 0.00003 -0.00001 0.00027 0.00027 -0.52644 D9 1.45622 0.00001 -0.00001 0.00001 0.00001 1.45623 D10 2.88459 0.00006 0.00000 0.00048 0.00048 2.88507 D11 0.77754 0.00004 -0.00000 0.00030 0.00030 0.77785 D12 0.71342 -0.00003 -0.00000 -0.00035 -0.00035 0.71308 D13 -1.39362 -0.00005 -0.00001 -0.00052 -0.00053 -1.39415 D14 -1.28483 0.00001 -0.00001 -0.00007 -0.00007 -1.28490 D15 2.89131 -0.00001 -0.00001 -0.00024 -0.00025 2.89105 D16 3.13422 0.00002 0.00010 0.00052 0.00061 3.13484 D17 -0.01523 -0.00003 0.00010 -0.00140 -0.00130 -0.01653 D18 0.00753 0.00001 -0.00002 0.00079 0.00077 0.00830 D19 3.14127 -0.00004 -0.00002 -0.00113 -0.00115 3.14012 D20 -3.13442 0.00001 -0.00009 0.00078 0.00069 -3.13373 D21 -0.00456 0.00002 -0.00006 0.00126 0.00120 -0.00336 D22 -0.00830 0.00001 0.00003 0.00049 0.00052 -0.00777 D23 3.12156 0.00003 0.00006 0.00097 0.00103 3.12259 D24 -0.00297 -0.00003 0.00001 -0.00161 -0.00160 -0.00457 D25 3.10275 0.00003 -0.00014 0.00265 0.00251 3.10526 D26 -3.13668 0.00002 0.00001 0.00030 0.00031 -3.13637 D27 -0.03097 0.00007 -0.00014 0.00455 0.00442 -0.02655 D28 -0.00109 0.00003 -0.00002 0.00117 0.00115 0.00007 D29 3.11301 0.00007 -0.00018 0.00360 0.00341 3.11642 D30 -3.11273 -0.00004 0.00011 -0.00248 -0.00236 -3.11509 D31 0.00137 0.00000 -0.00005 -0.00005 -0.00010 0.00127 D32 3.00956 -0.00017 0.00008 -0.00598 -0.00590 3.00366 D33 -0.16434 -0.00011 -0.00006 -0.00211 -0.00217 -0.16651 D34 0.00060 -0.00001 0.00002 0.00016 0.00019 0.00079 D35 -3.13789 -0.00003 -0.00006 -0.00063 -0.00069 -3.13858 D36 -3.10789 -0.00003 0.00022 -0.00265 -0.00244 -3.11033 D37 0.03679 -0.00005 0.00013 -0.00344 -0.00331 0.03348 D38 0.16206 0.00013 0.00013 0.00226 0.00239 0.16445 D39 -3.00949 0.00016 -0.00004 0.00485 0.00481 -3.00469 D40 0.00407 -0.00001 -0.00003 -0.00096 -0.00100 0.00307 D41 -3.12569 -0.00003 -0.00006 -0.00145 -0.00151 -3.12720 D42 -3.14062 0.00001 0.00005 -0.00017 -0.00012 -3.14074 D43 0.01280 -0.00001 0.00003 -0.00066 -0.00063 0.01217 D44 -0.26213 -0.00003 -0.00011 -0.00285 -0.00296 -0.26509 D45 -2.33739 0.00023 -0.00003 -0.00059 -0.00062 -2.33801 D46 1.80914 -0.00023 -0.00004 -0.00411 -0.00415 1.80499 D47 0.26306 -0.00000 0.00008 0.00273 0.00280 0.26587 D48 2.33728 -0.00015 0.00001 0.00131 0.00132 2.33860 D49 -1.80734 0.00015 0.00002 0.00350 0.00352 -1.80382 D50 0.11787 -0.00001 0.00001 -0.00001 0.00000 0.11787 D51 2.22467 0.00003 -0.00001 0.00069 0.00068 2.22535 D52 -1.98736 0.00004 0.00000 0.00073 0.00073 -1.98664 D53 0.32110 -0.00001 -0.00002 -0.00023 -0.00025 0.32085 D54 2.43649 -0.00000 -0.00001 -0.00009 -0.00010 2.43638 D55 -1.72336 -0.00000 -0.00002 -0.00013 -0.00014 -1.72350 D56 -1.73149 -0.00002 -0.00000 -0.00074 -0.00074 -1.73223 D57 0.38390 -0.00001 0.00000 -0.00059 -0.00059 0.38331 D58 2.50724 -0.00001 -0.00000 -0.00063 -0.00063 2.50661 D59 2.40245 -0.00001 0.00002 -0.00057 -0.00056 2.40189 D60 -1.76535 0.00000 0.00002 -0.00043 -0.00041 -1.76576 D61 0.35799 0.00000 0.00002 -0.00047 -0.00045 0.35754 D62 -0.61660 -0.00000 0.00001 0.00023 0.00024 -0.61636 D63 1.52084 -0.00003 0.00001 0.00013 0.00014 1.52097 D64 -2.75769 0.00001 0.00001 0.00016 0.00017 -2.75752 D65 -0.62025 -0.00002 0.00001 0.00006 0.00007 -0.62019 D66 1.44268 0.00000 0.00001 0.00012 0.00013 1.44281 D67 -2.70307 -0.00002 0.00001 0.00002 0.00002 -2.70305 D68 3.10283 0.00003 0.00001 0.00001 0.00002 3.10285 D69 -1.12814 0.00002 0.00001 -0.00004 -0.00003 -1.12817 D70 0.99123 0.00002 0.00001 -0.00006 -0.00005 0.99118 D71 1.10905 -0.00002 0.00000 -0.00032 -0.00031 1.10874 D72 -3.12192 -0.00003 0.00000 -0.00037 -0.00037 -3.12229 D73 -1.00255 -0.00003 0.00000 -0.00039 -0.00039 -1.00294 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.011565 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-2.727086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002664 -0.005358 0.005884 2 6 0 0.002828 -0.013022 1.513559 3 6 0 1.247855 -0.011690 2.171665 4 6 0 1.234015 -0.010478 3.544405 5 6 0 0.050375 -0.005171 4.269044 6 6 0 -1.174898 -0.000909 3.647735 7 6 0 -1.179499 -0.003138 2.243797 8 1 0 -2.120204 0.013563 1.712029 9 1 0 -2.095564 0.006002 4.216230 10 8 0 0.332526 -0.037758 5.614539 11 6 0 1.748255 0.162231 5.712227 12 8 0 2.303509 -0.048260 4.408667 13 1 0 2.169307 -0.562432 6.406872 14 1 0 1.947924 1.191239 6.030179 15 1 0 2.177410 -0.020667 1.616819 16 8 0 -1.324094 0.206790 -0.517648 17 6 0 -1.339082 -0.316407 -1.850154 18 6 0 0.035564 -1.013946 -2.014544 19 7 0 0.513918 -1.211985 -0.639527 20 6 0 0.027411 -2.470314 -0.058630 21 1 0 0.439042 -3.296481 -0.639863 22 1 0 0.389308 -2.565217 0.963804 23 1 0 -1.067176 -2.562342 -0.044694 24 1 0 -0.020783 -1.959745 -2.551355 25 1 0 0.732174 -0.359975 -2.544666 26 1 0 -2.180711 -1.007792 -1.938094 27 1 0 -1.476075 0.495547 -2.569967 28 1 0 0.634416 0.823312 -0.344848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507694 0.000000 3 C 2.498228 1.408260 0.000000 4 C 3.746649 2.374903 1.372810 0.000000 5 C 4.263427 2.755906 2.415161 1.387853 0.000000 6 C 3.827499 2.437600 2.837011 2.411148 1.373804 7 C 2.530962 1.389691 2.428440 2.741657 2.369434 8 H 2.723574 2.132455 3.399371 3.822168 3.354116 9 H 4.704222 3.421702 3.919057 3.396722 2.146617 10 O 5.618440 4.114286 3.562568 2.258071 1.375146 11 C 5.969717 4.550389 3.579976 2.234664 2.234636 12 O 4.967920 3.698111 2.473848 1.375570 2.257867 13 H 6.780658 5.379591 4.369139 3.061559 3.061164 14 H 6.442670 5.062953 4.101861 2.851817 2.851961 15 H 2.706449 2.177045 1.082593 2.146086 3.399826 16 O 1.442006 2.436153 3.727608 4.805351 4.984628 17 C 2.311258 3.634190 4.791673 5.984621 6.282679 18 C 2.258421 3.667483 4.471970 5.774526 6.364066 19 N 1.460783 2.516845 3.143592 4.412193 5.075958 20 C 2.465924 2.917305 3.536740 4.526427 4.980584 21 H 3.382146 3.950774 4.398718 5.379395 5.922935 22 H 2.760432 2.639185 2.952377 3.728233 4.194440 23 H 2.772235 3.173657 4.096028 4.968815 5.137741 24 H 3.218641 4.507085 5.264150 6.521691 7.095299 25 H 2.676424 4.137815 4.757206 6.119704 6.856923 26 H 3.090478 4.203727 5.444025 6.535502 6.671699 27 H 3.012073 4.372754 5.491826 6.707174 7.025158 28 H 1.099462 2.133549 2.721465 4.022563 4.723927 6 7 8 9 10 6 C 0.000000 7 C 1.403947 0.000000 8 H 2.154245 1.080733 0.000000 9 H 1.082063 2.174799 2.504334 0.000000 10 O 2.478307 3.694498 4.609567 2.802285 0.000000 11 C 3.582397 4.541926 5.566747 4.127633 1.433118 12 O 3.560979 4.101224 5.181208 4.403614 2.310629 13 H 4.371711 5.372011 6.385392 4.828163 2.068052 14 H 4.104786 5.054106 6.048388 4.587481 2.071883 15 H 3.919564 3.415003 4.298805 5.001595 4.402914 16 O 4.173225 2.773185 2.375412 4.800529 6.356721 17 C 5.509381 4.109020 3.661718 6.121866 7.654644 18 C 5.878169 4.542200 4.426111 6.663674 7.697015 19 N 4.764391 3.555634 3.737698 5.645465 6.365929 20 C 4.613095 3.583959 3.730566 5.377136 6.180232 21 H 5.643500 4.667042 4.799742 6.396270 7.053238 22 H 4.028139 3.265546 3.675268 4.833636 5.293449 23 H 4.495173 3.435016 3.290932 5.080301 6.352921 24 H 6.602858 5.307016 5.145673 7.346366 8.396469 25 H 6.489352 5.168289 5.137611 7.337558 8.175339 26 H 5.764283 4.415877 3.790808 6.237848 8.018703 27 H 6.244757 4.848605 4.356914 6.831976 8.398904 28 H 4.460232 3.267168 3.531907 5.378124 6.028836 11 12 13 14 15 11 C 0.000000 12 O 1.432439 0.000000 13 H 1.088556 2.067657 0.000000 14 H 1.095362 2.071738 1.807283 0.000000 15 H 4.121892 2.794831 4.820600 4.582480 0.000000 16 O 6.946413 6.123164 7.793878 7.385748 4.107094 17 C 8.182320 7.246601 8.974844 8.670470 4.947028 18 C 8.001231 6.879955 8.699252 8.557893 4.331386 19 N 6.614895 5.480982 7.267323 7.233038 3.045906 20 C 6.572243 5.568097 7.073221 7.359954 3.664750 21 H 7.350223 6.286083 7.754052 8.179597 4.341140 22 H 5.642095 4.676144 6.066839 6.496799 3.177809 23 H 6.963627 6.124913 7.489805 7.751405 4.443881 24 H 8.713155 7.582745 9.327316 9.351322 5.095660 25 H 8.335551 7.135482 9.068428 8.798425 4.418348 26 H 8.679467 7.830090 9.421225 9.239845 5.710083 27 H 8.893938 7.955018 9.746372 9.282793 5.580645 28 H 6.194015 5.112868 7.061296 6.519328 2.634629 16 17 18 19 20 16 O 0.000000 17 C 1.431620 0.000000 18 C 2.362110 1.550237 0.000000 19 N 2.325095 2.387737 1.469257 0.000000 20 C 3.033834 3.117079 2.438581 1.468850 0.000000 21 H 3.923837 3.675238 2.694905 2.085840 1.090791 22 H 3.579730 3.995353 3.376705 2.101770 1.088736 23 H 2.820955 2.894451 2.737494 2.162671 1.098537 24 H 3.244759 2.220395 1.088979 2.121352 2.544933 25 H 2.942493 2.185028 1.092691 2.098359 3.336255 26 H 2.055887 1.092742 2.217601 2.998166 3.247639 27 H 2.078098 1.093694 2.207286 3.256123 4.166967 28 H 2.060515 2.731227 2.553826 2.060046 3.361301 21 22 23 24 25 21 H 0.000000 22 H 1.763227 0.000000 23 H 1.778167 1.771559 0.000000 24 H 2.377416 3.590420 2.782339 0.000000 25 H 3.512445 4.158126 3.786547 1.768121 0.000000 26 H 3.713033 4.177510 2.691013 2.438769 3.045077 27 H 4.666096 5.033435 3.986839 2.854239 2.368316 28 H 4.134961 3.640711 3.801073 3.611560 2.499785 26 27 28 26 H 0.000000 27 H 1.776458 0.000000 28 H 3.717030 3.084275 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705869 -0.075864 -0.647839 2 6 0 -0.258036 0.205256 -0.334958 3 6 0 0.675878 -0.824605 -0.559431 4 6 0 1.991844 -0.553020 -0.278213 5 6 0 2.402444 0.682333 0.202873 6 6 0 1.509421 1.702622 0.423911 7 6 0 0.158876 1.441930 0.142602 8 1 0 -0.577563 2.219309 0.288625 9 1 0 1.833833 2.665328 0.796490 10 8 0 3.759332 0.663439 0.425416 11 6 0 4.222654 -0.565699 -0.147631 12 8 0 3.076141 -1.394047 -0.373964 13 1 0 4.894926 -1.060351 0.551170 14 1 0 4.714481 -0.357155 -1.103891 15 1 0 0.366457 -1.793652 -0.929854 16 8 0 -2.501620 1.124341 -0.572556 17 6 0 -3.855886 0.717727 -0.348582 18 6 0 -3.774691 -0.813797 -0.122585 19 7 0 -2.364131 -1.062688 0.204660 20 6 0 -2.092364 -0.910546 1.640110 21 1 0 -2.662054 -1.669524 2.177912 22 1 0 -1.034981 -1.084383 1.832642 23 1 0 -2.356222 0.076919 2.042697 24 1 0 -4.430992 -1.169401 0.670316 25 1 0 -4.027845 -1.347198 -1.042025 26 1 0 -4.236780 1.257100 0.522097 27 1 0 -4.471891 0.972633 -1.215604 28 1 0 -1.778910 -0.458706 -1.675901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7606209 0.3200647 0.2964628 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.4846584123 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.80D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000044 0.000024 -0.000071 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580134350 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024767 -0.000014558 -0.000122942 2 6 -0.000118683 -0.000009133 0.000059592 3 6 0.000156063 0.000071795 0.000014835 4 6 -0.000016373 -0.000019251 -0.000080606 5 6 -0.000032777 -0.000016122 0.000003087 6 6 -0.000078077 0.000054429 0.000181615 7 6 0.000114502 0.000002237 -0.000013044 8 1 0.000029052 -0.000005367 0.000024229 9 1 -0.000008105 -0.000009143 -0.000022779 10 8 0.000067257 -0.000006110 0.000498878 11 6 -0.001008383 -0.000124529 -0.001204635 12 8 0.000547948 -0.000054402 0.000072161 13 1 0.000161142 -0.000237695 0.000252635 14 1 0.000120715 0.000372090 0.000183422 15 1 0.000034533 -0.000010467 -0.000009448 16 8 -0.000025129 0.000008804 0.000078721 17 6 0.000034037 0.000008143 -0.000031068 18 6 0.000005274 0.000029843 0.000010521 19 7 0.000012166 -0.000011493 0.000024190 20 6 0.000000426 -0.000012370 -0.000005877 21 1 -0.000003266 -0.000003417 0.000004585 22 1 0.000003559 -0.000003591 -0.000000598 23 1 -0.000001621 0.000001146 -0.000001455 24 1 0.000005199 -0.000005202 0.000011916 25 1 -0.000003348 -0.000005112 0.000004293 26 1 -0.000029667 0.000000190 0.000013956 27 1 0.000011411 -0.000014924 0.000019588 28 1 -0.000002620 0.000014208 0.000034227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204635 RMS 0.000204815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650679 RMS 0.000102618 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.25D-05 DEPred=-2.73D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8197D-02 Trust test= 8.25D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00589 0.00666 0.00782 0.01199 0.01297 Eigenvalues --- 0.01530 0.02055 0.02090 0.02136 0.02160 Eigenvalues --- 0.02213 0.02252 0.02305 0.02307 0.03488 Eigenvalues --- 0.03672 0.04741 0.05479 0.05653 0.05886 Eigenvalues --- 0.06151 0.06980 0.07462 0.07622 0.08406 Eigenvalues --- 0.08690 0.08985 0.10043 0.11132 0.11392 Eigenvalues --- 0.11609 0.11866 0.12607 0.15957 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16221 Eigenvalues --- 0.19365 0.21393 0.21977 0.23496 0.24547 Eigenvalues --- 0.24849 0.24978 0.26725 0.30431 0.31347 Eigenvalues --- 0.31583 0.32562 0.33390 0.33627 0.33745 Eigenvalues --- 0.33842 0.34236 0.34506 0.34570 0.34719 Eigenvalues --- 0.34928 0.34955 0.34973 0.35409 0.35550 Eigenvalues --- 0.35892 0.36521 0.37416 0.37749 0.39514 Eigenvalues --- 0.41479 0.41886 0.44854 0.46508 0.47146 Eigenvalues --- 0.48868 0.49778 0.51592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.19313329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08581 -0.08581 Iteration 1 RMS(Cart)= 0.00076311 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84913 -0.00004 0.00005 -0.00012 -0.00007 2.84906 R2 2.72500 -0.00003 0.00000 -0.00007 -0.00007 2.72493 R3 2.76048 -0.00001 -0.00001 -0.00002 -0.00003 2.76045 R4 2.07768 -0.00000 -0.00001 -0.00000 -0.00001 2.07767 R5 2.66123 0.00000 0.00001 0.00000 0.00001 2.66124 R6 2.62614 -0.00002 -0.00002 -0.00005 -0.00007 2.62606 R7 2.59424 -0.00010 0.00003 -0.00017 -0.00014 2.59410 R8 2.04580 0.00003 -0.00001 0.00009 0.00008 2.04589 R9 2.62266 0.00030 -0.00009 0.00069 0.00059 2.62325 R10 2.59945 -0.00003 0.00028 -0.00007 0.00022 2.59967 R11 2.59611 -0.00010 0.00006 -0.00018 -0.00012 2.59599 R12 2.59865 -0.00004 0.00024 -0.00010 0.00014 2.59879 R13 2.65308 -0.00001 0.00000 -0.00003 -0.00003 2.65304 R14 2.04480 -0.00001 -0.00003 -0.00000 -0.00003 2.04477 R15 2.04229 -0.00004 0.00003 -0.00011 -0.00008 2.04221 R16 2.70820 -0.00034 -0.00024 -0.00076 -0.00100 2.70720 R17 2.70692 -0.00008 -0.00017 -0.00021 -0.00037 2.70654 R18 2.05707 0.00038 -0.00000 0.00110 0.00109 2.05817 R19 2.06993 0.00042 -0.00006 0.00124 0.00117 2.07111 R20 2.70537 0.00000 0.00003 -0.00000 0.00002 2.70539 R21 2.92952 0.00001 -0.00001 0.00004 0.00003 2.92955 R22 2.06498 0.00002 -0.00006 0.00008 0.00002 2.06500 R23 2.06678 -0.00003 0.00006 -0.00008 -0.00003 2.06676 R24 2.77649 -0.00003 0.00001 -0.00005 -0.00004 2.77645 R25 2.05787 -0.00000 0.00000 -0.00000 -0.00000 2.05787 R26 2.06489 -0.00001 -0.00001 -0.00002 -0.00002 2.06486 R27 2.77572 0.00001 -0.00000 0.00003 0.00003 2.77576 R28 2.06130 -0.00000 -0.00000 -0.00000 -0.00000 2.06129 R29 2.05741 0.00000 0.00000 0.00000 0.00000 2.05742 R30 2.07593 0.00000 -0.00000 0.00000 0.00000 2.07594 A1 1.94325 -0.00005 0.00007 -0.00033 -0.00027 1.94298 A2 2.02371 -0.00001 -0.00001 -0.00007 -0.00007 2.02363 A3 1.89945 -0.00001 -0.00003 -0.00013 -0.00016 1.89929 A4 1.85785 0.00004 -0.00002 0.00016 0.00014 1.85799 A5 1.87756 0.00001 -0.00001 0.00013 0.00012 1.87768 A6 1.85514 0.00002 -0.00001 0.00029 0.00028 1.85542 A7 2.05715 -0.00004 -0.00002 -0.00013 -0.00016 2.05699 A8 2.12390 -0.00003 0.00004 -0.00009 -0.00004 2.12386 A9 2.10203 0.00007 -0.00002 0.00022 0.00020 2.10223 A10 2.04697 -0.00012 -0.00003 -0.00042 -0.00045 2.04652 A11 2.11717 0.00007 0.00009 0.00024 0.00033 2.11751 A12 2.11900 0.00005 -0.00006 0.00017 0.00011 2.11911 A13 2.13023 0.00005 0.00002 0.00019 0.00021 2.13044 A14 2.24005 -0.00012 0.00022 -0.00057 -0.00035 2.23970 A15 1.91255 0.00007 -0.00023 0.00039 0.00016 1.91271 A16 2.12295 0.00002 0.00005 0.00010 0.00015 2.12310 A17 1.91324 0.00011 -0.00027 0.00050 0.00022 1.91346 A18 2.24666 -0.00013 0.00023 -0.00058 -0.00035 2.24631 A19 2.04336 -0.00012 -0.00010 -0.00040 -0.00050 2.04286 A20 2.11913 0.00008 0.00005 0.00033 0.00038 2.11951 A21 2.12069 0.00003 0.00005 0.00007 0.00013 2.12082 A22 2.12080 0.00010 0.00008 0.00031 0.00039 2.12119 A23 2.07385 -0.00004 -0.00004 -0.00012 -0.00016 2.07370 A24 2.08848 -0.00006 -0.00004 -0.00019 -0.00023 2.08825 A25 1.84012 -0.00039 0.00050 -0.00174 -0.00123 1.83888 A26 1.87589 0.00065 -0.00052 0.00223 0.00171 1.87761 A27 1.90997 -0.00019 0.00013 -0.00070 -0.00056 1.90940 A28 1.90811 -0.00009 0.00016 0.00011 0.00026 1.90838 A29 1.91024 -0.00020 0.00002 -0.00075 -0.00073 1.90951 A30 1.90873 -0.00010 0.00009 0.00005 0.00014 1.90888 A31 1.94942 -0.00004 0.00009 -0.00082 -0.00073 1.94869 A32 1.84040 -0.00045 0.00044 -0.00184 -0.00140 1.83901 A33 1.86899 -0.00004 0.00002 -0.00018 -0.00017 1.86882 A34 1.82746 0.00001 -0.00000 0.00004 0.00004 1.82750 A35 1.89041 -0.00002 0.00002 -0.00015 -0.00013 1.89028 A36 1.92046 -0.00001 0.00000 -0.00004 -0.00004 1.92042 A37 1.97114 0.00002 0.00004 0.00015 0.00019 1.97134 A38 1.95554 -0.00001 -0.00005 -0.00004 -0.00009 1.95545 A39 1.89682 0.00000 -0.00001 0.00003 0.00002 1.89685 A40 1.82359 0.00000 -0.00001 0.00005 0.00005 1.82363 A41 1.97925 0.00001 0.00000 0.00003 0.00003 1.97928 A42 1.92566 -0.00000 -0.00000 0.00002 0.00002 1.92567 A43 1.94025 -0.00001 0.00001 -0.00012 -0.00011 1.94015 A44 1.90408 0.00000 -0.00000 -0.00000 -0.00001 1.90407 A45 1.88982 0.00000 -0.00000 0.00002 0.00002 1.88983 A46 1.76013 -0.00003 0.00003 -0.00016 -0.00013 1.76000 A47 2.00091 0.00002 -0.00003 0.00005 0.00002 2.00093 A48 1.95816 0.00000 0.00001 -0.00004 -0.00003 1.95812 A49 1.88928 0.00001 -0.00000 0.00005 0.00005 1.88933 A50 1.91343 0.00000 -0.00001 0.00001 0.00000 1.91344 A51 1.98975 -0.00000 0.00000 -0.00003 -0.00002 1.98973 A52 1.88488 -0.00001 0.00000 -0.00003 -0.00003 1.88485 A53 1.89581 -0.00000 0.00000 -0.00002 -0.00001 1.89580 A54 1.88808 0.00000 0.00000 0.00001 0.00001 1.88810 D1 -2.98123 0.00001 0.00005 0.00019 0.00024 -2.98099 D2 0.14511 0.00001 0.00003 0.00008 0.00011 0.14522 D3 1.17470 0.00000 0.00002 0.00030 0.00032 1.17502 D4 -1.98215 -0.00000 0.00001 0.00019 0.00020 -1.98195 D5 -0.91460 -0.00001 0.00006 0.00007 0.00013 -0.91446 D6 2.21174 -0.00001 0.00004 -0.00004 0.00000 2.21175 D7 -2.74722 -0.00001 -0.00000 -0.00008 -0.00008 -2.74730 D8 -0.52644 -0.00002 0.00002 -0.00027 -0.00025 -0.52669 D9 1.45623 0.00003 0.00000 0.00019 0.00019 1.45642 D10 2.88507 -0.00001 0.00004 -0.00018 -0.00014 2.88493 D11 0.77785 -0.00001 0.00003 -0.00006 -0.00003 0.77782 D12 0.71308 0.00003 -0.00003 0.00017 0.00014 0.71322 D13 -1.39415 0.00003 -0.00005 0.00030 0.00026 -1.39390 D14 -1.28490 -0.00002 -0.00001 -0.00018 -0.00019 -1.28509 D15 2.89105 -0.00001 -0.00002 -0.00005 -0.00008 2.89098 D16 3.13484 0.00001 0.00005 0.00036 0.00042 3.13525 D17 -0.01653 -0.00000 -0.00011 -0.00006 -0.00017 -0.01670 D18 0.00830 0.00001 0.00007 0.00048 0.00054 0.00884 D19 3.14012 0.00000 -0.00010 0.00005 -0.00005 3.14007 D20 -3.13373 0.00000 0.00006 0.00004 0.00010 -3.13363 D21 -0.00336 0.00000 0.00010 0.00003 0.00013 -0.00323 D22 -0.00777 -0.00000 0.00004 -0.00008 -0.00004 -0.00781 D23 3.12259 -0.00000 0.00009 -0.00009 -0.00000 3.12259 D24 -0.00457 -0.00002 -0.00014 -0.00046 -0.00060 -0.00517 D25 3.10526 0.00001 0.00022 0.00010 0.00032 3.10558 D26 -3.13637 -0.00000 0.00003 -0.00004 -0.00002 -3.13639 D27 -0.02655 0.00002 0.00038 0.00053 0.00091 -0.02564 D28 0.00007 0.00000 0.00010 0.00005 0.00015 0.00021 D29 3.11642 0.00002 0.00029 0.00050 0.00079 3.11721 D30 -3.11509 -0.00002 -0.00020 -0.00041 -0.00061 -3.11570 D31 0.00127 0.00001 -0.00001 0.00004 0.00003 0.00130 D32 3.00366 -0.00001 -0.00051 -0.00124 -0.00174 3.00192 D33 -0.16651 0.00002 -0.00019 -0.00073 -0.00091 -0.16742 D34 0.00079 0.00001 0.00002 0.00036 0.00037 0.00116 D35 -3.13858 0.00000 -0.00006 0.00004 -0.00002 -3.13861 D36 -3.11033 -0.00002 -0.00021 -0.00021 -0.00042 -3.11075 D37 0.03348 -0.00003 -0.00028 -0.00053 -0.00081 0.03267 D38 0.16445 -0.00001 0.00021 0.00070 0.00091 0.16535 D39 -3.00469 0.00002 0.00041 0.00121 0.00162 -3.00306 D40 0.00307 -0.00001 -0.00009 -0.00034 -0.00042 0.00265 D41 -3.12720 -0.00001 -0.00013 -0.00033 -0.00046 -3.12766 D42 -3.14074 -0.00000 -0.00001 -0.00002 -0.00003 -3.14077 D43 0.01217 -0.00000 -0.00005 -0.00001 -0.00006 0.01211 D44 -0.26509 -0.00009 -0.00025 -0.00153 -0.00178 -0.26687 D45 -2.33801 -0.00011 -0.00005 -0.00153 -0.00158 -2.33958 D46 1.80499 0.00012 -0.00036 -0.00013 -0.00048 1.80451 D47 0.26587 0.00009 0.00024 0.00155 0.00179 0.26765 D48 2.33860 0.00012 0.00011 0.00158 0.00169 2.34030 D49 -1.80382 -0.00012 0.00030 0.00011 0.00041 -1.80341 D50 0.11787 0.00000 0.00000 0.00022 0.00022 0.11809 D51 2.22535 0.00002 0.00006 0.00034 0.00040 2.22575 D52 -1.98664 0.00001 0.00006 0.00026 0.00033 -1.98631 D53 0.32085 0.00001 -0.00002 -0.00013 -0.00015 0.32070 D54 2.43638 -0.00000 -0.00001 -0.00022 -0.00023 2.43615 D55 -1.72350 0.00000 -0.00001 -0.00016 -0.00017 -1.72367 D56 -1.73223 0.00001 -0.00006 -0.00005 -0.00011 -1.73234 D57 0.38331 0.00000 -0.00005 -0.00015 -0.00020 0.38311 D58 2.50661 0.00001 -0.00005 -0.00008 -0.00014 2.50647 D59 2.40189 0.00000 -0.00005 -0.00018 -0.00022 2.40167 D60 -1.76576 -0.00001 -0.00004 -0.00027 -0.00031 -1.76607 D61 0.35754 -0.00000 -0.00004 -0.00021 -0.00025 0.35730 D62 -0.61636 0.00000 0.00002 0.00005 0.00007 -0.61629 D63 1.52097 0.00001 0.00001 -0.00001 0.00000 1.52097 D64 -2.75752 -0.00000 0.00001 0.00004 0.00006 -2.75746 D65 -0.62019 0.00000 0.00001 -0.00001 -0.00001 -0.62020 D66 1.44281 0.00000 0.00001 0.00010 0.00011 1.44292 D67 -2.70305 0.00001 0.00000 0.00004 0.00004 -2.70300 D68 3.10285 -0.00001 0.00000 -0.00023 -0.00023 3.10263 D69 -1.12817 -0.00001 -0.00000 -0.00023 -0.00023 -1.12840 D70 0.99118 -0.00001 -0.00000 -0.00022 -0.00023 0.99095 D71 1.10874 0.00001 -0.00003 -0.00003 -0.00005 1.10868 D72 -3.12229 0.00001 -0.00003 -0.00003 -0.00006 -3.12235 D73 -1.00294 0.00001 -0.00003 -0.00002 -0.00006 -1.00300 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003707 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-2.596948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003042 -0.005434 0.006054 2 6 0 0.003270 -0.013316 1.513693 3 6 0 1.248432 -0.011957 2.171556 4 6 0 1.234247 -0.011453 3.544220 5 6 0 0.050312 -0.006154 4.268978 6 6 0 -1.174972 -0.001361 3.647833 7 6 0 -1.179024 -0.003505 2.243910 8 1 0 -2.119611 0.013175 1.712014 9 1 0 -2.095775 0.005519 4.216077 10 8 0 0.332134 -0.038500 5.614623 11 6 0 1.747219 0.162923 5.710914 12 8 0 2.303935 -0.049032 4.408432 13 1 0 2.169123 -0.560771 6.406959 14 1 0 1.946509 1.192866 6.028217 15 1 0 2.178100 -0.020918 1.616813 16 8 0 -1.323812 0.206992 -0.517021 17 6 0 -1.339021 -0.315922 -1.849648 18 6 0 0.035436 -1.013798 -2.014328 19 7 0 0.514011 -1.212112 -0.639451 20 6 0 0.027276 -2.470410 -0.058634 21 1 0 0.438511 -3.296634 -0.640064 22 1 0 0.389388 -2.565586 0.963700 23 1 0 -1.067338 -2.562106 -0.044466 24 1 0 -0.021211 -1.959575 -2.551143 25 1 0 0.732123 -0.359982 -2.544515 26 1 0 -2.180984 -1.006913 -1.937598 27 1 0 -1.475743 0.496253 -2.569242 28 1 0 0.634837 0.823306 -0.344416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507659 0.000000 3 C 2.498087 1.408267 0.000000 4 C 3.746267 2.374521 1.372737 0.000000 5 C 4.263186 2.755696 2.415514 1.388166 0.000000 6 C 3.827569 2.437817 2.837674 2.411467 1.373741 7 C 2.530866 1.389652 2.428548 2.741303 2.369003 8 H 2.723289 2.132289 3.399342 3.821773 3.353655 9 H 4.704195 3.421875 3.919706 3.397165 2.146770 10 O 5.618313 4.114173 3.563007 2.258563 1.375220 11 C 5.967907 4.548525 3.578606 2.233407 2.233217 12 O 4.967589 3.697817 2.473677 1.375684 2.258341 13 H 6.780257 5.379096 4.368925 3.061211 3.060706 14 H 6.440453 5.060828 4.100334 2.850954 2.850988 15 H 2.706596 2.177287 1.082637 2.146124 3.400248 16 O 1.441969 2.435873 3.727308 4.804691 4.983917 17 C 2.311096 3.633920 4.791387 5.983997 6.282021 18 C 2.258271 3.667278 4.471763 5.774019 6.363607 19 N 1.460766 2.516743 3.143486 4.411737 5.075631 20 C 2.465944 2.917207 3.536801 4.525904 4.980092 21 H 3.382174 3.950731 4.398895 5.379018 5.922554 22 H 2.760567 2.639254 2.952608 3.727797 4.194106 23 H 2.772155 3.173388 4.095950 4.968077 5.136908 24 H 3.218464 4.506818 5.263943 6.521105 7.094718 25 H 2.676316 4.137687 4.756997 6.119338 6.856657 26 H 3.090423 4.203523 5.443893 6.534912 6.670966 27 H 3.011751 4.372356 5.491318 6.706432 7.024423 28 H 1.099456 2.133397 2.721080 4.022139 4.723673 6 7 8 9 10 6 C 0.000000 7 C 1.403930 0.000000 8 H 2.154054 1.080693 0.000000 9 H 1.082048 2.174846 2.504188 0.000000 10 O 2.478106 3.694121 4.609130 2.802251 0.000000 11 C 3.580850 4.539902 5.564710 4.126489 1.432588 12 O 3.561401 4.101003 5.180956 4.404251 2.311495 13 H 4.371348 5.371369 6.384760 4.828043 2.067629 14 H 4.103175 5.051855 6.046041 4.586252 2.072084 15 H 3.920270 3.415236 4.298901 5.002288 4.403452 16 O 4.172717 2.772726 2.374754 4.799868 6.356058 17 C 5.508916 4.108579 3.661019 6.121194 7.654088 18 C 5.877940 4.541827 4.425440 6.663258 7.696761 19 N 4.764387 3.555400 3.737202 5.645331 6.365837 20 C 4.612971 3.583642 3.729948 5.376869 6.180046 21 H 5.643421 4.666735 4.799072 6.396008 7.053216 22 H 4.028280 3.265442 3.674923 4.833691 5.293442 23 H 4.494671 3.434469 3.290072 5.079626 6.352353 24 H 6.602505 5.306531 5.144855 7.345793 8.396137 25 H 6.489283 5.168034 5.137088 7.337316 8.175260 26 H 5.763700 4.415401 3.789989 6.236986 8.018081 27 H 6.244206 4.848117 4.356269 6.831238 8.398216 28 H 4.460217 3.266977 3.531601 5.378022 6.028639 11 12 13 14 15 11 C 0.000000 12 O 1.432242 0.000000 13 H 1.089135 2.067404 0.000000 14 H 1.095984 2.072141 1.807828 0.000000 15 H 4.120815 2.794595 4.820479 4.581200 0.000000 16 O 6.944087 6.122596 7.793045 7.382891 4.107138 17 C 8.180236 7.246097 8.974329 8.667866 4.947071 18 C 7.999639 6.879586 8.699191 8.555939 4.331513 19 N 6.613520 5.480666 7.267429 7.231442 3.046122 20 C 6.571174 5.567848 7.073763 7.358859 3.665130 21 H 7.349569 6.286018 7.755030 8.178975 4.341655 22 H 5.641321 4.675972 6.067603 6.496146 3.178267 23 H 6.962177 6.124485 7.490053 7.749875 4.444137 24 H 8.711712 7.582359 9.327475 9.349611 5.095803 25 H 8.334024 7.135177 9.068305 8.796465 4.418423 26 H 8.677501 7.829695 9.420939 9.237393 5.710309 27 H 8.891545 7.954322 9.745487 9.279729 5.580420 28 H 6.191972 5.112380 7.060507 6.516710 2.634539 16 17 18 19 20 16 O 0.000000 17 C 1.431631 0.000000 18 C 2.362162 1.550251 0.000000 19 N 2.325175 2.387773 1.469234 0.000000 20 C 3.033816 3.117101 2.438549 1.468868 0.000000 21 H 3.923814 3.675236 2.694886 2.085889 1.090789 22 H 3.579774 3.995412 3.376682 2.101789 1.088739 23 H 2.820815 2.894450 2.737467 2.162674 1.098539 24 H 3.244756 2.220431 1.088978 2.121257 2.544780 25 H 2.942629 2.185044 1.092679 2.098325 3.336213 26 H 2.055809 1.092752 2.217757 2.998381 3.247882 27 H 2.078068 1.093681 2.207225 3.256029 4.166931 28 H 2.060569 2.731241 2.553985 2.060236 3.361454 21 22 23 24 25 21 H 0.000000 22 H 1.763208 0.000000 23 H 1.778159 1.771570 0.000000 24 H 2.377245 3.590260 2.782240 0.000000 25 H 3.512416 4.158093 3.786510 1.768121 0.000000 26 H 3.713242 4.177775 2.691242 2.438979 3.045170 27 H 4.666057 5.033414 3.986835 2.854310 2.368211 28 H 4.135197 3.640880 3.801104 3.611713 2.500014 26 27 28 26 H 0.000000 27 H 1.776471 0.000000 28 H 3.717093 3.084050 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705667 -0.076191 -0.647888 2 6 0 -0.257858 0.204825 -0.334973 3 6 0 0.675823 -0.825265 -0.559401 4 6 0 1.991560 -0.553575 -0.277573 5 6 0 2.402258 0.682162 0.203349 6 6 0 1.509497 1.702730 0.423768 7 6 0 0.159088 1.441531 0.142360 8 1 0 -0.577422 2.218816 0.288226 9 1 0 1.833674 2.665576 0.796145 10 8 0 3.759256 0.663696 0.425713 11 6 0 4.221210 -0.564771 -0.148547 12 8 0 3.075858 -1.394769 -0.373470 13 1 0 4.895194 -1.059507 0.549447 14 1 0 4.712395 -0.355906 -1.105779 15 1 0 0.366487 -1.794463 -0.929631 16 8 0 -2.500934 1.124313 -0.572947 17 6 0 -3.855327 0.718049 -0.349033 18 6 0 -3.774522 -0.813419 -0.122412 19 7 0 -2.364066 -1.062594 0.204965 20 6 0 -2.092338 -0.909954 1.640388 21 1 0 -2.662305 -1.668496 2.178507 22 1 0 -1.035027 -1.084081 1.833066 23 1 0 -2.355888 0.077777 2.042530 24 1 0 -4.430857 -1.168560 0.670666 25 1 0 -4.027807 -1.347138 -1.041617 26 1 0 -4.236195 1.258045 0.521282 27 1 0 -4.471074 0.972651 -1.216311 28 1 0 -1.778507 -0.459213 -1.675892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7604053 0.3201354 0.2965264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.5257929257 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.82D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000002 0.000021 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580137363 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019127 -0.000004339 -0.000022596 2 6 -0.000065974 0.000004696 0.000021710 3 6 0.000054443 0.000003927 0.000046225 4 6 -0.000066778 0.000026804 -0.000055458 5 6 -0.000035195 0.000018682 -0.000081040 6 6 0.000036108 0.000004889 0.000077202 7 6 0.000025388 -0.000002071 -0.000049632 8 1 0.000007767 0.000002979 -0.000002824 9 1 -0.000000190 0.000000691 -0.000011115 10 8 0.000115387 -0.000016506 0.000101926 11 6 -0.000239436 -0.000113072 -0.000143954 12 8 0.000105533 -0.000033033 0.000028590 13 1 0.000045203 0.000041252 0.000060553 14 1 0.000028711 0.000064236 0.000025189 15 1 -0.000003193 0.000003199 0.000002175 16 8 0.000014935 -0.000011153 0.000018990 17 6 0.000007901 0.000017021 -0.000035550 18 6 -0.000003059 0.000000155 -0.000004711 19 7 -0.000000088 0.000012871 0.000011260 20 6 -0.000003698 -0.000003383 0.000004519 21 1 0.000000324 0.000001897 -0.000000483 22 1 0.000001843 -0.000001713 -0.000000660 23 1 0.000001711 0.000000738 -0.000000862 24 1 0.000000177 -0.000000797 0.000000627 25 1 -0.000003600 0.000000216 -0.000001463 26 1 -0.000012725 -0.000004851 0.000000813 27 1 0.000004390 -0.000011750 0.000008887 28 1 0.000003242 -0.000001586 0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239436 RMS 0.000046536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113008 RMS 0.000018735 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-06 DEPred=-2.60D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-03 DXNew= 5.0454D-01 1.8708D-02 Trust test= 1.16D+00 RLast= 6.24D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00588 0.00665 0.00782 0.01123 0.01200 Eigenvalues --- 0.01530 0.02055 0.02095 0.02135 0.02158 Eigenvalues --- 0.02220 0.02252 0.02303 0.02309 0.03492 Eigenvalues --- 0.03672 0.04742 0.05481 0.05654 0.05886 Eigenvalues --- 0.06153 0.06980 0.07622 0.07676 0.08409 Eigenvalues --- 0.08694 0.08983 0.09647 0.11133 0.11387 Eigenvalues --- 0.11602 0.11880 0.12605 0.15946 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16230 Eigenvalues --- 0.19369 0.21401 0.22027 0.23501 0.24547 Eigenvalues --- 0.24831 0.24976 0.26724 0.29770 0.30766 Eigenvalues --- 0.31470 0.32180 0.32798 0.33436 0.33741 Eigenvalues --- 0.33843 0.34048 0.34506 0.34621 0.34719 Eigenvalues --- 0.34838 0.34930 0.34957 0.35420 0.35551 Eigenvalues --- 0.35890 0.36500 0.37403 0.37739 0.39537 Eigenvalues --- 0.41781 0.41936 0.44732 0.46773 0.47152 Eigenvalues --- 0.48870 0.49746 0.51969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.38417580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81400 -0.78044 -0.03356 Iteration 1 RMS(Cart)= 0.00095345 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84906 0.00002 -0.00003 0.00012 0.00009 2.84915 R2 2.72493 -0.00001 -0.00005 0.00000 -0.00005 2.72488 R3 2.76045 -0.00001 -0.00003 -0.00002 -0.00005 2.76040 R4 2.07767 0.00000 -0.00001 0.00001 -0.00000 2.07767 R5 2.66124 0.00004 0.00001 0.00011 0.00012 2.66136 R6 2.62606 -0.00004 -0.00007 -0.00005 -0.00012 2.62594 R7 2.59410 -0.00003 -0.00010 0.00000 -0.00010 2.59400 R8 2.04589 -0.00000 0.00007 -0.00008 -0.00001 2.04588 R9 2.62325 -0.00000 0.00045 -0.00037 0.00007 2.62332 R10 2.59967 0.00005 0.00029 -0.00002 0.00026 2.59993 R11 2.59599 -0.00004 -0.00007 -0.00003 -0.00010 2.59589 R12 2.59879 0.00006 0.00021 0.00004 0.00025 2.59903 R13 2.65304 0.00004 -0.00003 0.00013 0.00010 2.65315 R14 2.04477 -0.00001 -0.00003 -0.00000 -0.00003 2.04474 R15 2.04221 -0.00001 -0.00005 0.00004 -0.00001 2.04220 R16 2.70720 -0.00011 -0.00091 0.00027 -0.00064 2.70656 R17 2.70654 0.00001 -0.00037 0.00025 -0.00012 2.70643 R18 2.05817 0.00003 0.00089 -0.00068 0.00021 2.05838 R19 2.07111 0.00007 0.00093 -0.00055 0.00038 2.07149 R20 2.70539 0.00002 0.00003 0.00004 0.00007 2.70546 R21 2.92955 -0.00001 0.00002 -0.00003 -0.00001 2.92954 R22 2.06500 0.00001 -0.00001 0.00003 0.00002 2.06503 R23 2.06676 -0.00001 0.00000 -0.00004 -0.00003 2.06672 R24 2.77645 0.00001 -0.00003 0.00007 0.00004 2.77649 R25 2.05787 0.00000 -0.00000 0.00000 0.00000 2.05787 R26 2.06486 -0.00000 -0.00002 0.00001 -0.00001 2.06485 R27 2.77576 0.00000 0.00003 -0.00001 0.00001 2.77577 R28 2.06129 -0.00000 -0.00000 -0.00000 -0.00001 2.06129 R29 2.05742 0.00000 0.00000 -0.00000 0.00000 2.05742 R30 2.07594 -0.00000 0.00000 -0.00001 -0.00001 2.07593 A1 1.94298 0.00001 -0.00019 0.00026 0.00007 1.94306 A2 2.02363 -0.00000 -0.00006 0.00007 0.00000 2.02364 A3 1.89929 -0.00000 -0.00014 0.00006 -0.00009 1.89920 A4 1.85799 -0.00000 0.00011 -0.00014 -0.00003 1.85797 A5 1.87768 0.00000 0.00010 -0.00006 0.00003 1.87772 A6 1.85542 -0.00000 0.00022 -0.00022 0.00000 1.85542 A7 2.05699 0.00000 -0.00014 0.00010 -0.00003 2.05696 A8 2.12386 0.00000 -0.00002 0.00003 0.00001 2.12387 A9 2.10223 -0.00000 0.00015 -0.00013 0.00002 2.10225 A10 2.04652 -0.00001 -0.00038 0.00026 -0.00012 2.04640 A11 2.11751 0.00001 0.00031 -0.00020 0.00010 2.11761 A12 2.11911 0.00000 0.00007 -0.00005 0.00002 2.11913 A13 2.13044 0.00001 0.00018 -0.00009 0.00009 2.13053 A14 2.23970 -0.00001 -0.00020 0.00020 0.00000 2.23970 A15 1.91271 -0.00000 0.00004 -0.00012 -0.00008 1.91263 A16 2.12310 0.00000 0.00014 -0.00009 0.00005 2.12315 A17 1.91346 0.00000 0.00007 -0.00015 -0.00008 1.91338 A18 2.24631 -0.00001 -0.00020 0.00023 0.00003 2.24634 A19 2.04286 -0.00001 -0.00045 0.00031 -0.00013 2.04272 A20 2.11951 0.00001 0.00032 -0.00017 0.00016 2.11967 A21 2.12082 -0.00001 0.00012 -0.00015 -0.00003 2.12079 A22 2.12119 0.00000 0.00035 -0.00025 0.00010 2.12128 A23 2.07370 -0.00001 -0.00014 0.00005 -0.00010 2.07360 A24 2.08825 0.00001 -0.00020 0.00020 -0.00000 2.08825 A25 1.83888 -0.00002 -0.00081 0.00046 -0.00035 1.83853 A26 1.87761 0.00007 0.00119 -0.00091 0.00028 1.87789 A27 1.90940 0.00001 -0.00041 0.00080 0.00039 1.90980 A28 1.90838 -0.00001 0.00028 -0.00025 0.00003 1.90840 A29 1.90951 -0.00000 -0.00059 0.00081 0.00022 1.90973 A30 1.90888 -0.00002 0.00015 -0.00037 -0.00022 1.90866 A31 1.94869 -0.00004 -0.00056 -0.00011 -0.00067 1.94802 A32 1.83901 -0.00005 -0.00097 0.00047 -0.00050 1.83851 A33 1.86882 0.00001 -0.00013 0.00013 0.00000 1.86882 A34 1.82750 -0.00001 0.00003 -0.00006 -0.00003 1.82746 A35 1.89028 -0.00000 -0.00010 0.00005 -0.00005 1.89023 A36 1.92042 0.00001 -0.00003 0.00006 0.00002 1.92044 A37 1.97134 0.00001 0.00017 -0.00010 0.00008 1.97142 A38 1.95545 -0.00000 -0.00009 0.00006 -0.00003 1.95542 A39 1.89685 -0.00000 0.00002 -0.00001 0.00001 1.89686 A40 1.82363 0.00000 0.00003 0.00001 0.00004 1.82368 A41 1.97928 0.00000 0.00003 -0.00001 0.00002 1.97930 A42 1.92567 -0.00000 0.00001 -0.00007 -0.00005 1.92562 A43 1.94015 0.00000 -0.00008 0.00007 -0.00001 1.94014 A44 1.90407 0.00000 -0.00001 0.00002 0.00001 1.90408 A45 1.88983 0.00000 0.00001 -0.00002 -0.00001 1.88983 A46 1.76000 0.00000 -0.00009 0.00011 0.00002 1.76002 A47 2.00093 -0.00000 0.00001 -0.00002 -0.00001 2.00092 A48 1.95812 -0.00000 -0.00002 0.00002 -0.00001 1.95812 A49 1.88933 -0.00000 0.00004 -0.00006 -0.00002 1.88930 A50 1.91344 0.00000 -0.00000 0.00002 0.00002 1.91346 A51 1.98973 -0.00000 -0.00002 0.00001 -0.00001 1.98972 A52 1.88485 -0.00000 -0.00002 0.00001 -0.00001 1.88484 A53 1.89580 0.00000 -0.00001 0.00001 0.00000 1.89580 A54 1.88810 0.00000 0.00001 0.00001 0.00002 1.88812 D1 -2.98099 0.00000 0.00021 -0.00006 0.00015 -2.98084 D2 0.14522 0.00000 0.00011 0.00002 0.00012 0.14535 D3 1.17502 -0.00000 0.00027 -0.00014 0.00013 1.17515 D4 -1.98195 -0.00000 0.00016 -0.00006 0.00010 -1.98185 D5 -0.91446 0.00000 0.00013 0.00006 0.00018 -0.91428 D6 2.21175 0.00000 0.00002 0.00014 0.00016 2.21190 D7 -2.74730 -0.00000 -0.00007 -0.00024 -0.00031 -2.74761 D8 -0.52669 -0.00000 -0.00019 -0.00008 -0.00027 -0.52697 D9 1.45642 -0.00000 0.00016 -0.00042 -0.00026 1.45615 D10 2.88493 0.00000 -0.00010 0.00022 0.00012 2.88505 D11 0.77782 0.00000 -0.00001 0.00013 0.00012 0.77794 D12 0.71322 -0.00000 0.00011 -0.00006 0.00004 0.71326 D13 -1.39390 -0.00000 0.00019 -0.00015 0.00004 -1.39385 D14 -1.28509 -0.00000 -0.00015 0.00017 0.00001 -1.28508 D15 2.89098 -0.00000 -0.00007 0.00008 0.00001 2.89099 D16 3.13525 0.00000 0.00036 -0.00033 0.00003 3.13528 D17 -0.01670 0.00000 -0.00018 0.00020 0.00002 -0.01668 D18 0.00884 0.00000 0.00047 -0.00041 0.00006 0.00890 D19 3.14007 0.00000 -0.00008 0.00012 0.00005 3.14012 D20 -3.13363 0.00000 0.00010 -0.00012 -0.00002 -3.13365 D21 -0.00323 -0.00000 0.00015 -0.00019 -0.00005 -0.00328 D22 -0.00781 -0.00000 -0.00001 -0.00003 -0.00005 -0.00786 D23 3.12259 -0.00000 0.00003 -0.00011 -0.00008 3.12251 D24 -0.00517 -0.00000 -0.00054 0.00051 -0.00004 -0.00521 D25 3.10558 0.00000 0.00034 -0.00021 0.00014 3.10572 D26 -3.13639 -0.00000 -0.00000 -0.00002 -0.00003 -3.13642 D27 -0.02564 0.00000 0.00089 -0.00074 0.00015 -0.02549 D28 0.00021 -0.00000 0.00016 -0.00016 0.00000 0.00021 D29 3.11721 0.00001 0.00076 -0.00058 0.00018 3.11739 D30 -3.11570 -0.00000 -0.00058 0.00043 -0.00015 -3.11584 D31 0.00130 0.00000 0.00002 0.00000 0.00003 0.00133 D32 3.00192 -0.00000 -0.00162 0.00011 -0.00151 3.00041 D33 -0.16742 0.00000 -0.00081 -0.00053 -0.00135 -0.16877 D34 0.00116 0.00000 0.00031 -0.00030 0.00001 0.00118 D35 -3.13861 0.00000 -0.00004 0.00009 0.00005 -3.13856 D36 -3.11075 -0.00001 -0.00042 0.00023 -0.00019 -3.11094 D37 0.03267 -0.00000 -0.00077 0.00061 -0.00016 0.03251 D38 0.16535 0.00000 0.00082 0.00052 0.00134 0.16670 D39 -3.00306 0.00001 0.00148 0.00005 0.00153 -3.00153 D40 0.00265 -0.00000 -0.00038 0.00039 0.00001 0.00266 D41 -3.12766 0.00000 -0.00042 0.00046 0.00004 -3.12762 D42 -3.14077 -0.00000 -0.00003 0.00000 -0.00002 -3.14079 D43 0.01211 -0.00000 -0.00007 0.00008 0.00001 0.01211 D44 -0.26687 -0.00002 -0.00155 -0.00070 -0.00225 -0.26912 D45 -2.33958 -0.00006 -0.00131 -0.00159 -0.00290 -2.34248 D46 1.80451 -0.00001 -0.00053 -0.00181 -0.00234 1.80217 D47 0.26765 0.00002 0.00155 0.00071 0.00226 0.26991 D48 2.34030 0.00007 0.00142 0.00159 0.00301 2.34331 D49 -1.80341 -0.00000 0.00045 0.00173 0.00219 -1.80123 D50 0.11809 0.00000 0.00018 0.00018 0.00036 0.11845 D51 2.22575 0.00000 0.00035 0.00006 0.00041 2.22616 D52 -1.98631 0.00000 0.00029 0.00012 0.00041 -1.98590 D53 0.32070 -0.00000 -0.00013 -0.00021 -0.00034 0.32036 D54 2.43615 -0.00000 -0.00019 -0.00012 -0.00031 2.43584 D55 -1.72367 -0.00000 -0.00015 -0.00020 -0.00035 -1.72402 D56 -1.73234 0.00000 -0.00012 -0.00018 -0.00030 -1.73264 D57 0.38311 0.00000 -0.00018 -0.00010 -0.00028 0.38283 D58 2.50647 0.00000 -0.00013 -0.00018 -0.00031 2.50616 D59 2.40167 -0.00000 -0.00020 -0.00015 -0.00035 2.40132 D60 -1.76607 -0.00000 -0.00026 -0.00006 -0.00032 -1.76639 D61 0.35730 -0.00000 -0.00022 -0.00014 -0.00036 0.35694 D62 -0.61629 0.00000 0.00006 0.00010 0.00017 -0.61612 D63 1.52097 0.00000 0.00001 0.00016 0.00016 1.52114 D64 -2.75746 -0.00000 0.00005 0.00007 0.00013 -2.75734 D65 -0.62020 -0.00000 -0.00000 0.00013 0.00012 -0.62008 D66 1.44292 -0.00000 0.00009 0.00004 0.00013 1.44305 D67 -2.70300 -0.00000 0.00003 0.00009 0.00013 -2.70288 D68 3.10263 0.00000 -0.00018 0.00005 -0.00013 3.10250 D69 -1.12840 -0.00000 -0.00019 0.00004 -0.00015 -1.12855 D70 0.99095 0.00000 -0.00019 0.00008 -0.00011 0.99084 D71 1.10868 -0.00000 -0.00005 -0.00009 -0.00015 1.10853 D72 -3.12235 -0.00000 -0.00006 -0.00010 -0.00016 -3.12251 D73 -1.00300 -0.00000 -0.00006 -0.00006 -0.00012 -1.00312 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006134 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-3.687972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003105 -0.005662 0.006234 2 6 0 0.003372 -0.013793 1.513919 3 6 0 1.248632 -0.012585 2.171736 4 6 0 1.234364 -0.012342 3.544349 5 6 0 0.050416 -0.007116 4.269158 6 6 0 -1.174865 -0.002135 3.648132 7 6 0 -1.178838 -0.004029 2.244153 8 1 0 -2.119389 0.012842 1.712211 9 1 0 -2.095700 0.004732 4.216290 10 8 0 0.332409 -0.039514 5.614899 11 6 0 1.746923 0.163774 5.710628 12 8 0 2.304113 -0.049963 4.408707 13 1 0 2.170117 -0.557525 6.408548 14 1 0 1.945056 1.194787 6.025867 15 1 0 2.178319 -0.021468 1.617033 16 8 0 -1.323661 0.207090 -0.516857 17 6 0 -1.338793 -0.315256 -1.849747 18 6 0 0.035420 -1.013611 -2.014376 19 7 0 0.513851 -1.212293 -0.639477 20 6 0 0.026794 -2.470606 -0.058943 21 1 0 0.437790 -3.296781 -0.640607 22 1 0 0.388928 -2.566158 0.963349 23 1 0 -1.067841 -2.562007 -0.044775 24 1 0 -0.021497 -1.959294 -2.551330 25 1 0 0.732350 -0.359952 -2.544428 26 1 0 -2.181075 -1.005822 -1.938147 27 1 0 -1.474971 0.497260 -2.569032 28 1 0 0.635089 0.823021 -0.344027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507707 0.000000 3 C 2.498156 1.408331 0.000000 4 C 3.746238 2.374445 1.372687 0.000000 5 C 4.263187 2.755649 2.415560 1.388203 0.000000 6 C 3.827668 2.437877 2.837814 2.411485 1.373686 7 C 2.530864 1.389590 2.428565 2.741190 2.368906 8 H 2.723175 2.132169 3.399320 3.821652 3.353569 9 H 4.704217 3.421879 3.919828 3.397223 2.146799 10 O 5.618425 4.114239 3.563082 2.258636 1.375350 11 C 5.967388 4.547952 3.578149 2.233047 2.232751 12 O 4.967732 3.697906 2.473757 1.375824 2.258420 13 H 6.781601 5.380318 4.369973 3.062105 3.061547 14 H 6.438030 5.058506 4.098424 2.849592 2.849607 15 H 2.706747 2.177403 1.082632 2.146085 3.400286 16 O 1.441942 2.435951 3.727396 4.804690 4.983966 17 C 2.311104 3.634079 4.791524 5.984076 6.282185 18 C 2.258290 3.667360 4.471853 5.774031 6.363651 19 N 1.460741 2.516765 3.143584 4.411737 5.075620 20 C 2.465920 2.917254 3.537045 4.526036 4.980141 21 H 3.382132 3.950785 4.399168 5.379212 5.922646 22 H 2.760628 2.639383 2.952969 3.728042 4.194241 23 H 2.772080 3.173392 4.096159 4.968174 5.136923 24 H 3.218450 4.506866 5.264054 6.521129 7.094733 25 H 2.676415 4.137803 4.757039 6.119319 6.856711 26 H 3.090563 4.203890 5.444313 6.535288 6.671401 27 H 3.011583 4.372317 5.491160 6.706237 7.024389 28 H 1.099455 2.133374 2.720980 4.021993 4.723605 6 7 8 9 10 6 C 0.000000 7 C 1.403985 0.000000 8 H 2.154098 1.080686 0.000000 9 H 1.082029 2.174865 2.504204 0.000000 10 O 2.478194 3.694191 4.609232 2.802459 0.000000 11 C 3.580260 4.539238 5.564035 4.126026 1.432250 12 O 3.561467 4.101018 5.180965 4.404358 2.311411 13 H 4.372329 5.372526 6.385981 4.829008 2.067700 14 H 4.101238 5.049478 6.043536 4.584595 2.071961 15 H 3.920405 3.415272 4.298899 5.002405 4.403480 16 O 4.172894 2.772855 2.374797 4.799966 6.356242 17 C 5.509227 4.108828 3.661219 6.121446 7.654402 18 C 5.878084 4.541889 4.425411 6.663325 7.696941 19 N 4.764434 3.555337 3.737024 5.645297 6.365968 20 C 4.612997 3.583547 3.729692 5.376793 6.180299 21 H 5.643458 4.666641 4.798804 6.395936 7.053527 22 H 4.028364 3.265403 3.674737 4.833681 5.293773 23 H 4.494658 3.434351 3.289772 5.079500 6.352604 24 H 6.602580 5.306521 5.144731 7.345775 8.396315 25 H 6.489476 5.168156 5.137156 7.337450 8.175405 26 H 5.764230 4.415847 3.790330 6.237436 8.018719 27 H 6.244404 4.848271 4.356487 6.831433 8.398301 28 H 4.460285 3.266959 3.531523 5.378038 6.028630 11 12 13 14 15 11 C 0.000000 12 O 1.432181 0.000000 13 H 1.089245 2.067592 0.000000 14 H 1.096185 2.072083 1.807676 0.000000 15 H 4.120429 2.794652 4.821414 4.579465 0.000000 16 O 6.943482 6.122745 7.794380 7.380197 4.107261 17 C 8.179876 7.246336 8.976111 8.665401 4.947216 18 C 7.999448 6.879795 8.701183 8.553902 4.331685 19 N 6.613460 5.480895 7.269566 7.229744 3.046367 20 C 6.571663 5.568266 7.076874 7.357972 3.665547 21 H 7.350336 6.286538 7.758547 8.178502 4.342125 22 H 5.642103 4.676500 6.071031 6.495793 3.178784 23 H 6.962574 6.124862 7.493176 7.748790 4.444491 24 H 8.711755 7.582620 9.329927 9.347934 5.096039 25 H 8.333642 7.135308 9.069839 8.794193 4.418502 26 H 8.677608 7.830270 9.423436 9.235429 5.710742 27 H 8.890702 7.954229 9.746598 9.276606 5.580210 28 H 6.191092 5.112359 7.061124 6.513814 2.634478 16 17 18 19 20 16 O 0.000000 17 C 1.431666 0.000000 18 C 2.362155 1.550246 0.000000 19 N 2.325110 2.387827 1.469258 0.000000 20 C 3.033722 3.117264 2.438571 1.468876 0.000000 21 H 3.923663 3.675289 2.694811 2.085875 1.090786 22 H 3.579787 3.995633 3.376717 2.101811 1.088739 23 H 2.820674 2.894689 2.737525 2.162672 1.098536 24 H 3.244677 2.220439 1.088979 2.121271 2.544753 25 H 2.942747 2.184997 1.092674 2.098348 3.336211 26 H 2.055816 1.092765 2.217819 2.998633 3.248335 27 H 2.078103 1.093663 2.207183 3.255943 4.167022 28 H 2.060569 2.731131 2.553994 2.060216 3.361439 21 22 23 24 25 21 H 0.000000 22 H 1.763200 0.000000 23 H 1.778154 1.771584 0.000000 24 H 2.377116 3.590224 2.782251 0.000000 25 H 3.512302 4.158099 3.786555 1.768114 0.000000 26 H 3.713563 4.178306 2.691813 2.439032 3.045122 27 H 4.666071 5.033524 3.987072 2.854393 2.368055 28 H 4.135172 3.640928 3.801044 3.611727 2.500130 26 27 28 26 H 0.000000 27 H 1.776473 0.000000 28 H 3.717077 3.083686 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705602 -0.076323 -0.647769 2 6 0 -0.257757 0.204669 -0.334773 3 6 0 0.675891 -0.825584 -0.558996 4 6 0 1.991538 -0.553834 -0.277048 5 6 0 2.402278 0.681989 0.203724 6 6 0 1.509649 1.702652 0.423887 7 6 0 0.159225 1.441374 0.142351 8 1 0 -0.577302 2.218685 0.287945 9 1 0 1.833738 2.665576 0.796088 10 8 0 3.759419 0.663433 0.426012 11 6 0 4.220932 -0.564090 -0.149776 12 8 0 3.075998 -1.395062 -0.372835 13 1 0 4.897412 -1.058761 0.546018 14 1 0 4.709924 -0.354338 -1.108167 15 1 0 0.366605 -1.794834 -0.929116 16 8 0 -2.500843 1.124195 -0.573301 17 6 0 -3.855367 0.717999 -0.349831 18 6 0 -3.774585 -0.813350 -0.122437 19 7 0 -2.364163 -1.062419 0.205270 20 6 0 -2.092687 -0.909297 1.640697 21 1 0 -2.662874 -1.667570 2.178957 22 1 0 -1.035444 -1.083518 1.833665 23 1 0 -2.356197 0.078609 2.042426 24 1 0 -4.431041 -1.168120 0.670708 25 1 0 -4.027757 -1.347475 -1.041431 26 1 0 -4.236638 1.258478 0.520025 27 1 0 -4.470708 0.972109 -1.217520 28 1 0 -1.778268 -0.459670 -1.675663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7604815 0.3201226 0.2965256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.5251150317 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.82D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000087 0.000004 0.000007 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580137895 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012498 0.000004637 -0.000009375 2 6 -0.000002309 -0.000001311 -0.000007759 3 6 0.000002099 -0.000008430 0.000018226 4 6 0.000003037 0.000035807 0.000008487 5 6 -0.000020811 0.000034058 -0.000021622 6 6 0.000036388 -0.000000224 0.000010417 7 6 -0.000016630 -0.000007513 -0.000019519 8 1 -0.000001983 0.000002005 -0.000000870 9 1 -0.000004477 0.000002232 -0.000000374 10 8 0.000018490 -0.000063903 -0.000009041 11 6 0.000012395 0.000032147 0.000088409 12 8 -0.000006681 -0.000062694 -0.000030175 13 1 -0.000011508 0.000041425 -0.000025727 14 1 -0.000003451 -0.000007705 -0.000014948 15 1 -0.000005783 0.000004269 -0.000003607 16 8 0.000000186 -0.000003077 0.000014802 17 6 0.000001007 0.000004772 -0.000002976 18 6 0.000005164 -0.000002957 -0.000000016 19 7 0.000002435 -0.000001353 0.000001490 20 6 -0.000000841 -0.000001918 -0.000000909 21 1 0.000000208 -0.000000508 0.000000299 22 1 0.000001332 0.000000724 -0.000000177 23 1 0.000000459 0.000000512 0.000000090 24 1 -0.000000140 0.000000050 0.000002345 25 1 0.000001744 -0.000000780 -0.000001258 26 1 -0.000001964 0.000000227 0.000001375 27 1 0.000001309 -0.000001814 0.000004746 28 1 0.000002820 0.000001320 -0.000002335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088409 RMS 0.000018253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048098 RMS 0.000008034 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.32D-07 DEPred=-3.69D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.11D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00467 0.00616 0.00667 0.00783 0.01200 Eigenvalues --- 0.01531 0.02056 0.02102 0.02138 0.02187 Eigenvalues --- 0.02225 0.02253 0.02305 0.02372 0.03492 Eigenvalues --- 0.03672 0.04742 0.05482 0.05656 0.05885 Eigenvalues --- 0.06153 0.06980 0.07622 0.07939 0.08415 Eigenvalues --- 0.08696 0.08993 0.10254 0.11135 0.11396 Eigenvalues --- 0.11592 0.11882 0.12607 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16253 Eigenvalues --- 0.19383 0.21553 0.22470 0.23511 0.24541 Eigenvalues --- 0.24828 0.24994 0.26727 0.30457 0.31354 Eigenvalues --- 0.31662 0.32328 0.33422 0.33738 0.33842 Eigenvalues --- 0.34045 0.34505 0.34595 0.34719 0.34833 Eigenvalues --- 0.34929 0.34957 0.35387 0.35547 0.35890 Eigenvalues --- 0.36459 0.36872 0.37720 0.39524 0.40486 Eigenvalues --- 0.41834 0.42574 0.44829 0.46816 0.47262 Eigenvalues --- 0.48913 0.49577 0.51647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.18467603D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03650 -0.83168 -0.21211 0.00729 Iteration 1 RMS(Cart)= 0.00097910 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84915 -0.00001 0.00007 -0.00006 0.00002 2.84917 R2 2.72488 -0.00001 -0.00007 -0.00000 -0.00007 2.72481 R3 2.76040 0.00000 -0.00006 0.00003 -0.00003 2.76037 R4 2.07767 0.00000 -0.00000 0.00001 0.00001 2.07768 R5 2.66136 0.00001 0.00013 -0.00005 0.00008 2.66144 R6 2.62594 -0.00000 -0.00014 0.00006 -0.00007 2.62587 R7 2.59400 -0.00000 -0.00013 0.00006 -0.00007 2.59393 R8 2.04588 -0.00000 0.00001 -0.00002 -0.00001 2.04587 R9 2.62332 -0.00001 0.00020 -0.00015 0.00005 2.62338 R10 2.59993 -0.00000 0.00029 -0.00009 0.00020 2.60013 R11 2.59589 -0.00001 -0.00014 0.00005 -0.00009 2.59580 R12 2.59903 0.00001 0.00026 -0.00006 0.00021 2.59924 R13 2.65315 0.00001 0.00010 -0.00002 0.00008 2.65322 R14 2.04474 0.00000 -0.00004 0.00002 -0.00002 2.04472 R15 2.04220 0.00000 -0.00003 0.00003 0.00000 2.04220 R16 2.70656 0.00000 -0.00085 0.00035 -0.00050 2.70606 R17 2.70643 0.00003 -0.00018 0.00012 -0.00006 2.70637 R18 2.05838 -0.00005 0.00044 -0.00040 0.00004 2.05841 R19 2.07149 -0.00001 0.00064 -0.00040 0.00024 2.07173 R20 2.70546 0.00000 0.00007 -0.00003 0.00004 2.70549 R21 2.92954 0.00001 -0.00000 0.00003 0.00003 2.92957 R22 2.06503 0.00000 0.00003 -0.00003 0.00000 2.06503 R23 2.06672 -0.00000 -0.00004 0.00003 -0.00002 2.06671 R24 2.77649 -0.00001 0.00004 -0.00003 0.00001 2.77650 R25 2.05787 -0.00000 0.00000 -0.00000 -0.00000 2.05787 R26 2.06485 0.00000 -0.00001 0.00001 -0.00000 2.06485 R27 2.77577 0.00000 0.00002 -0.00001 0.00001 2.77579 R28 2.06129 0.00000 -0.00001 0.00000 -0.00000 2.06128 R29 2.05742 0.00000 0.00000 -0.00000 0.00000 2.05742 R30 2.07593 -0.00000 -0.00000 0.00000 -0.00000 2.07593 A1 1.94306 -0.00001 0.00002 -0.00005 -0.00004 1.94302 A2 2.02364 -0.00000 -0.00001 -0.00002 -0.00003 2.02360 A3 1.89920 0.00000 -0.00012 0.00008 -0.00004 1.89916 A4 1.85797 0.00001 0.00000 0.00002 0.00003 1.85799 A5 1.87772 0.00000 0.00006 -0.00000 0.00006 1.87778 A6 1.85542 -0.00000 0.00006 -0.00002 0.00004 1.85546 A7 2.05696 0.00000 -0.00007 0.00003 -0.00003 2.05692 A8 2.12387 -0.00000 0.00000 -0.00001 -0.00001 2.12387 A9 2.10225 -0.00000 0.00006 -0.00002 0.00004 2.10229 A10 2.04640 0.00001 -0.00022 0.00012 -0.00009 2.04631 A11 2.11761 -0.00001 0.00017 -0.00011 0.00005 2.11766 A12 2.11913 0.00000 0.00005 -0.00001 0.00004 2.11917 A13 2.13053 -0.00001 0.00013 -0.00008 0.00005 2.13057 A14 2.23970 0.00000 -0.00009 0.00014 0.00005 2.23975 A15 1.91263 0.00000 -0.00003 -0.00007 -0.00010 1.91253 A16 2.12315 0.00000 0.00008 -0.00002 0.00006 2.12321 A17 1.91338 -0.00001 -0.00002 -0.00013 -0.00015 1.91324 A18 2.24634 0.00000 -0.00006 0.00014 0.00008 2.24643 A19 2.04272 0.00001 -0.00023 0.00013 -0.00010 2.04263 A20 2.11967 -0.00000 0.00024 -0.00011 0.00013 2.11980 A21 2.12079 -0.00001 -0.00001 -0.00002 -0.00003 2.12076 A22 2.12128 -0.00002 0.00017 -0.00013 0.00005 2.12133 A23 2.07360 0.00001 -0.00013 0.00009 -0.00004 2.07356 A24 2.08825 0.00001 -0.00005 0.00004 -0.00001 2.08824 A25 1.83853 0.00001 -0.00066 0.00035 -0.00031 1.83823 A26 1.87789 -0.00003 0.00069 -0.00067 0.00002 1.87791 A27 1.90980 0.00001 0.00028 -0.00009 0.00019 1.90999 A28 1.90840 0.00001 0.00007 0.00012 0.00018 1.90858 A29 1.90973 -0.00000 0.00008 -0.00006 0.00002 1.90975 A30 1.90866 0.00001 -0.00021 0.00017 -0.00004 1.90862 A31 1.94802 -0.00000 -0.00085 0.00050 -0.00036 1.94767 A32 1.83851 0.00001 -0.00084 0.00040 -0.00044 1.83807 A33 1.86882 -0.00001 -0.00003 -0.00003 -0.00007 1.86876 A34 1.82746 0.00000 -0.00003 0.00004 0.00001 1.82747 A35 1.89023 -0.00000 -0.00008 0.00002 -0.00006 1.89017 A36 1.92044 -0.00000 0.00002 -0.00003 -0.00002 1.92042 A37 1.97142 0.00000 0.00012 -0.00004 0.00008 1.97149 A38 1.95542 -0.00000 -0.00005 0.00002 -0.00003 1.95539 A39 1.89686 0.00000 0.00001 -0.00000 0.00001 1.89687 A40 1.82368 -0.00000 0.00005 -0.00003 0.00003 1.82370 A41 1.97930 0.00000 0.00002 -0.00001 0.00001 1.97931 A42 1.92562 0.00000 -0.00005 0.00004 -0.00001 1.92561 A43 1.94014 0.00000 -0.00003 -0.00000 -0.00003 1.94010 A44 1.90408 0.00000 0.00001 -0.00001 0.00000 1.90408 A45 1.88983 -0.00000 -0.00000 0.00000 -0.00000 1.88983 A46 1.76002 -0.00000 -0.00001 -0.00001 -0.00001 1.76001 A47 2.00092 -0.00000 -0.00001 -0.00001 -0.00001 2.00091 A48 1.95812 0.00000 -0.00001 0.00001 -0.00001 1.95811 A49 1.88930 0.00000 -0.00002 0.00002 0.00000 1.88930 A50 1.91346 -0.00000 0.00002 -0.00003 -0.00000 1.91345 A51 1.98972 -0.00000 -0.00001 0.00000 -0.00001 1.98971 A52 1.88484 0.00000 -0.00002 0.00001 -0.00001 1.88483 A53 1.89580 0.00000 -0.00000 0.00001 0.00000 1.89580 A54 1.88812 0.00000 0.00003 -0.00001 0.00002 1.88814 D1 -2.98084 0.00000 0.00020 -0.00014 0.00006 -2.98078 D2 0.14535 0.00000 0.00015 -0.00010 0.00005 0.14540 D3 1.17515 -0.00000 0.00020 -0.00011 0.00008 1.17523 D4 -1.98185 -0.00000 0.00014 -0.00007 0.00007 -1.98178 D5 -0.91428 -0.00000 0.00021 -0.00013 0.00008 -0.91420 D6 2.21190 0.00000 0.00016 -0.00008 0.00008 2.21198 D7 -2.74761 0.00000 -0.00033 0.00008 -0.00025 -2.74786 D8 -0.52697 -0.00000 -0.00033 0.00003 -0.00030 -0.52727 D9 1.45615 -0.00000 -0.00024 0.00001 -0.00022 1.45593 D10 2.88505 -0.00000 0.00009 -0.00006 0.00003 2.88509 D11 0.77794 -0.00000 0.00011 -0.00006 0.00005 0.77799 D12 0.71326 0.00001 0.00008 0.00001 0.00009 0.71335 D13 -1.39385 0.00000 0.00010 0.00001 0.00011 -1.39375 D14 -1.28508 0.00000 -0.00002 0.00001 -0.00001 -1.28509 D15 2.89099 -0.00000 0.00000 0.00001 0.00001 2.89100 D16 3.13528 -0.00000 0.00011 -0.00011 0.00000 3.13528 D17 -0.01668 0.00000 -0.00001 -0.00003 -0.00003 -0.01671 D18 0.00890 -0.00000 0.00017 -0.00016 0.00001 0.00891 D19 3.14012 -0.00000 0.00005 -0.00007 -0.00002 3.14010 D20 -3.13365 0.00000 -0.00000 0.00003 0.00002 -3.13362 D21 -0.00328 -0.00000 -0.00003 0.00000 -0.00003 -0.00330 D22 -0.00786 0.00000 -0.00006 0.00007 0.00002 -0.00784 D23 3.12251 -0.00000 -0.00009 0.00005 -0.00003 3.12248 D24 -0.00521 0.00000 -0.00015 0.00013 -0.00001 -0.00522 D25 3.10572 -0.00001 0.00019 -0.00032 -0.00013 3.10559 D26 -3.13642 0.00000 -0.00003 0.00005 0.00002 -3.13640 D27 -0.02549 -0.00001 0.00031 -0.00040 -0.00009 -0.02559 D28 0.00021 -0.00000 0.00002 -0.00003 -0.00001 0.00021 D29 3.11739 -0.00001 0.00032 -0.00044 -0.00012 3.11727 D30 -3.11584 0.00001 -0.00026 0.00035 0.00009 -3.11576 D31 0.00133 -0.00000 0.00004 -0.00007 -0.00003 0.00130 D32 3.00041 -0.00001 -0.00188 0.00019 -0.00168 2.99872 D33 -0.16877 -0.00002 -0.00157 -0.00022 -0.00178 -0.17055 D34 0.00118 -0.00000 0.00009 -0.00006 0.00003 0.00121 D35 -3.13856 -0.00000 0.00005 -0.00008 -0.00003 -3.13859 D36 -3.11094 0.00001 -0.00027 0.00044 0.00017 -3.11077 D37 0.03251 0.00001 -0.00031 0.00042 0.00011 0.03262 D38 0.16670 0.00002 0.00156 0.00030 0.00186 0.16856 D39 -3.00153 0.00001 0.00189 -0.00015 0.00174 -2.99979 D40 0.00266 0.00000 -0.00007 0.00004 -0.00004 0.00262 D41 -3.12762 0.00000 -0.00004 0.00006 0.00001 -3.12761 D42 -3.14079 0.00000 -0.00003 0.00006 0.00003 -3.14077 D43 0.01211 0.00000 -0.00000 0.00008 0.00008 0.01219 D44 -0.26912 -0.00002 -0.00268 -0.00033 -0.00300 -0.27213 D45 -2.34248 -0.00001 -0.00332 0.00018 -0.00314 -2.34562 D46 1.80217 -0.00002 -0.00249 -0.00045 -0.00294 1.79924 D47 0.26991 0.00002 0.00269 0.00029 0.00297 0.27288 D48 2.34331 0.00001 0.00346 -0.00024 0.00322 2.34653 D49 -1.80123 0.00002 0.00232 0.00044 0.00277 -1.79846 D50 0.11845 0.00000 0.00042 -0.00004 0.00038 0.11882 D51 2.22616 0.00000 0.00050 -0.00006 0.00044 2.22660 D52 -1.98590 0.00000 0.00048 -0.00007 0.00041 -1.98549 D53 0.32036 -0.00000 -0.00038 0.00004 -0.00034 0.32002 D54 2.43584 -0.00000 -0.00037 0.00002 -0.00035 2.43548 D55 -1.72402 0.00000 -0.00039 0.00004 -0.00035 -1.72437 D56 -1.73264 0.00000 -0.00033 0.00002 -0.00031 -1.73295 D57 0.38283 -0.00000 -0.00032 -0.00001 -0.00033 0.38251 D58 2.50616 0.00000 -0.00035 0.00002 -0.00033 2.50584 D59 2.40132 -0.00000 -0.00040 0.00003 -0.00037 2.40095 D60 -1.76639 -0.00000 -0.00039 0.00001 -0.00038 -1.76677 D61 0.35694 -0.00000 -0.00042 0.00004 -0.00038 0.35656 D62 -0.61612 0.00000 0.00019 -0.00001 0.00017 -0.61595 D63 1.52114 0.00000 0.00017 -0.00002 0.00015 1.52129 D64 -2.75734 0.00000 0.00014 0.00002 0.00016 -2.75718 D65 -0.62008 0.00000 0.00012 0.00001 0.00014 -0.61994 D66 1.44305 0.00000 0.00016 0.00002 0.00018 1.44323 D67 -2.70288 0.00000 0.00014 0.00002 0.00016 -2.70272 D68 3.10250 -0.00000 -0.00018 0.00005 -0.00013 3.10236 D69 -1.12855 -0.00000 -0.00020 0.00006 -0.00014 -1.12870 D70 0.99084 -0.00000 -0.00016 0.00003 -0.00013 0.99071 D71 1.10853 0.00000 -0.00016 0.00006 -0.00011 1.10843 D72 -3.12251 0.00000 -0.00018 0.00006 -0.00012 -3.12263 D73 -1.00312 0.00000 -0.00014 0.00003 -0.00010 -1.00322 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006274 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-2.430818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003214 -0.005825 0.006397 2 6 0 0.003491 -0.014233 1.514089 3 6 0 1.248815 -0.013253 2.171876 4 6 0 1.234475 -0.013263 3.544450 5 6 0 0.050499 -0.008052 4.269266 6 6 0 -1.174774 -0.002826 3.648325 7 6 0 -1.178684 -0.004491 2.244306 8 1 0 -2.119213 0.012590 1.712330 9 1 0 -2.095645 0.003999 4.216410 10 8 0 0.332697 -0.040887 5.615066 11 6 0 1.746647 0.164676 5.710341 12 8 0 2.304207 -0.051272 4.408979 13 1 0 2.171059 -0.554205 6.410044 14 1 0 1.943466 1.196782 6.023268 15 1 0 2.178505 -0.022145 1.617186 16 8 0 -1.323509 0.207215 -0.516584 17 6 0 -1.338586 -0.314598 -1.849704 18 6 0 0.035401 -1.013421 -2.014370 19 7 0 0.513757 -1.212433 -0.639488 20 6 0 0.026417 -2.470748 -0.059181 21 1 0 0.437166 -3.296907 -0.641037 22 1 0 0.388603 -2.566604 0.963066 23 1 0 -1.068240 -2.561865 -0.044969 24 1 0 -0.021818 -1.959036 -2.551411 25 1 0 0.732563 -0.359950 -2.544344 26 1 0 -2.181171 -1.004744 -1.938499 27 1 0 -1.474278 0.498268 -2.568671 28 1 0 0.635350 0.822827 -0.343675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507716 0.000000 3 C 2.498174 1.408373 0.000000 4 C 3.746182 2.374382 1.372649 0.000000 5 C 4.263132 2.755585 2.415582 1.388231 0.000000 6 C 3.827703 2.437910 2.837921 2.411510 1.373641 7 C 2.530835 1.389550 2.428595 2.741128 2.368832 8 H 2.723095 2.132110 3.399333 3.821591 3.353505 9 H 4.704202 3.421877 3.919927 3.397282 2.146828 10 O 5.618448 4.114255 3.563087 2.258631 1.375460 11 C 5.966876 4.547432 3.577741 2.232727 2.232365 12 O 4.967833 3.697980 2.473849 1.375929 2.258448 13 H 6.782844 5.381477 4.370954 3.062913 3.062350 14 H 6.435339 5.055963 4.096334 2.848055 2.848065 15 H 2.706806 2.177471 1.082628 2.146070 3.400314 16 O 1.441905 2.435898 3.727368 4.804569 4.983834 17 C 2.311034 3.634074 4.791509 5.984007 6.282143 18 C 2.258271 3.667345 4.471841 5.773957 6.363575 19 N 1.460727 2.516733 3.143582 4.411664 5.075530 20 C 2.465904 2.917219 3.537111 4.526013 4.980051 21 H 3.382116 3.950771 4.399277 5.379250 5.922598 22 H 2.760675 2.639419 2.953097 3.728081 4.194217 23 H 2.772001 3.173278 4.096165 4.968078 5.136746 24 H 3.218390 4.506793 5.264030 6.521029 7.094589 25 H 2.676496 4.137867 4.757041 6.119274 6.856699 26 H 3.090631 4.204073 5.444543 6.535473 6.671589 27 H 3.011323 4.372115 5.490872 6.705912 7.024151 28 H 1.099459 2.133355 2.720913 4.021880 4.723520 6 7 8 9 10 6 C 0.000000 7 C 1.404025 0.000000 8 H 2.154131 1.080688 0.000000 9 H 1.082021 2.174876 2.504206 0.000000 10 O 2.478303 3.694268 4.609346 2.802694 0.000000 11 C 3.579758 4.538676 5.563461 4.125634 1.431988 12 O 3.561495 4.101039 5.180988 4.404410 2.311191 13 H 4.373295 5.373670 6.387191 4.829947 2.067622 14 H 4.099126 5.046923 6.040849 4.582781 2.071963 15 H 3.920508 3.415305 4.298912 5.002500 4.403453 16 O 4.172854 2.772780 2.374675 4.799867 6.356233 17 C 5.509298 4.108851 3.661218 6.121469 7.654469 18 C 5.878091 4.541835 4.425309 6.663267 7.696915 19 N 4.764413 3.555242 3.736879 5.645213 6.365905 20 C 4.612927 3.583398 3.729470 5.376634 6.180219 21 H 5.643399 4.666495 4.798561 6.395773 7.053468 22 H 4.028364 3.265330 3.674612 4.833605 5.293720 23 H 4.494491 3.434114 3.289447 5.079229 6.352475 24 H 6.602484 5.306362 5.144498 7.345588 8.396208 25 H 6.489578 5.168209 5.137187 7.337507 8.175430 26 H 5.764485 4.416033 3.790431 6.237611 8.019033 27 H 6.244345 4.848185 4.356466 6.831378 8.398178 28 H 4.460305 3.266929 3.531467 5.378029 6.028615 11 12 13 14 15 11 C 0.000000 12 O 1.432148 0.000000 13 H 1.089266 2.067590 0.000000 14 H 1.096314 2.072125 1.807581 0.000000 15 H 4.120112 2.794773 4.822305 4.577618 0.000000 16 O 6.942785 6.122770 7.795508 7.377129 4.107272 17 C 8.179404 7.246406 8.977665 8.662553 4.947200 18 C 7.999215 6.879871 8.703027 8.551570 4.331712 19 N 6.613379 5.480970 7.271576 7.227773 3.046433 20 C 6.572065 5.568361 7.079795 7.356768 3.665699 21 H 7.351008 6.286705 7.761866 8.177723 4.342339 22 H 5.642765 4.676617 6.074247 6.495099 3.178977 23 H 6.962845 6.124878 7.496063 7.747342 4.444580 24 H 8.711726 7.582676 9.332199 9.345942 5.096093 25 H 8.333272 7.135408 9.071277 8.791682 4.418506 26 H 8.677561 7.830595 9.425660 9.233044 5.710971 27 H 8.889752 7.954027 9.747488 9.273097 5.579880 28 H 6.190255 5.112422 7.061682 6.510682 2.634442 16 17 18 19 20 16 O 0.000000 17 C 1.431686 0.000000 18 C 2.362192 1.550261 0.000000 19 N 2.325091 2.387866 1.469262 0.000000 20 C 3.033645 3.117401 2.438575 1.468882 0.000000 21 H 3.923561 3.675369 2.694766 2.085882 1.090785 22 H 3.579771 3.995796 3.376722 2.101814 1.088740 23 H 2.820529 2.894885 2.737561 2.162669 1.098535 24 H 3.244620 2.220460 1.088978 2.121251 2.544678 25 H 2.942944 2.185003 1.092672 2.098351 3.336188 26 H 2.055790 1.092766 2.217888 2.998867 3.248761 27 H 2.078102 1.093654 2.207167 3.255845 4.167095 28 H 2.060583 2.730985 2.554010 2.060236 3.361454 21 22 23 24 25 21 H 0.000000 22 H 1.763193 0.000000 23 H 1.778154 1.771595 0.000000 24 H 2.376992 3.590143 2.782203 0.000000 25 H 3.512201 4.158071 3.786581 1.768111 0.000000 26 H 3.713907 4.178783 2.692340 2.439086 3.045104 27 H 4.666128 5.033580 3.987274 2.854519 2.367969 28 H 4.135204 3.640975 3.800998 3.611748 2.500271 26 27 28 26 H 0.000000 27 H 1.776475 0.000000 28 H 3.717025 3.083257 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705540 -0.076431 -0.647721 2 6 0 -0.257701 0.204537 -0.334627 3 6 0 0.675915 -0.825844 -0.558664 4 6 0 1.991491 -0.554051 -0.276614 5 6 0 2.402235 0.681849 0.204040 6 6 0 1.509711 1.702589 0.423989 7 6 0 0.159275 1.441251 0.142362 8 1 0 -0.577263 2.218592 0.287751 9 1 0 1.833719 2.665560 0.796114 10 8 0 3.759445 0.663035 0.426564 11 6 0 4.220675 -0.563347 -0.151229 12 8 0 3.076078 -1.395329 -0.372031 13 1 0 4.899569 -1.057949 0.542292 14 1 0 4.707176 -0.352522 -1.110798 15 1 0 0.366638 -1.795138 -0.928664 16 8 0 -2.500657 1.124141 -0.573537 17 6 0 -3.855284 0.717999 -0.350467 18 6 0 -3.774583 -0.813278 -0.122457 19 7 0 -2.364200 -1.062314 0.205463 20 6 0 -2.092880 -0.908846 1.640890 21 1 0 -2.663234 -1.666895 2.179283 22 1 0 -1.035685 -1.083171 1.834032 23 1 0 -2.356310 0.079205 2.042310 24 1 0 -4.431099 -1.167718 0.670784 25 1 0 -4.027718 -1.347749 -1.041258 26 1 0 -4.236887 1.258881 0.518994 27 1 0 -4.470245 0.971739 -1.218520 28 1 0 -1.778076 -0.459980 -1.675553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605461 0.3201258 0.2965368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.5353720089 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.83D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000002 0.000004 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580138192 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009963 0.000010210 0.000019998 2 6 0.000046294 -0.000002824 -0.000018355 3 6 -0.000034069 -0.000016009 -0.000000696 4 6 0.000053713 0.000038750 0.000053035 5 6 0.000001802 0.000037541 0.000030615 6 6 0.000028784 -0.000009156 -0.000035698 7 6 -0.000043270 -0.000005682 0.000007313 8 1 -0.000003063 0.000002089 0.000001667 9 1 -0.000004347 0.000003570 0.000006771 10 8 -0.000073373 -0.000063625 -0.000065161 11 6 0.000172523 0.000069931 0.000201452 12 8 -0.000067309 -0.000052348 -0.000073964 13 1 -0.000037144 0.000035801 -0.000057079 14 1 -0.000031494 -0.000042731 -0.000048284 15 1 -0.000006506 0.000005040 -0.000006788 16 8 0.000003266 -0.000006169 -0.000004464 17 6 -0.000008189 0.000003744 0.000007879 18 6 0.000006423 -0.000005179 0.000000354 19 7 0.000000501 -0.000004472 -0.000005912 20 6 0.000001031 0.000000401 -0.000000350 21 1 0.000000626 -0.000000115 -0.000000269 22 1 -0.000000053 0.000000695 -0.000000111 23 1 0.000000203 -0.000000146 0.000000456 24 1 -0.000002127 0.000000934 0.000000015 25 1 0.000001689 -0.000000514 -0.000002122 26 1 0.000003881 -0.000000387 -0.000001646 27 1 -0.000000881 0.000001505 -0.000000977 28 1 0.000001053 -0.000000855 -0.000007681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201452 RMS 0.000039577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085112 RMS 0.000015204 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 1 2 3 4 5 6 DE= -2.97D-07 DEPred=-2.43D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.38D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00282 0.00601 0.00667 0.00783 0.01200 Eigenvalues --- 0.01531 0.02056 0.02100 0.02138 0.02193 Eigenvalues --- 0.02223 0.02253 0.02305 0.02377 0.03493 Eigenvalues --- 0.03675 0.04743 0.05488 0.05657 0.05887 Eigenvalues --- 0.06155 0.06980 0.07622 0.08114 0.08429 Eigenvalues --- 0.08714 0.09011 0.10987 0.11142 0.11404 Eigenvalues --- 0.11672 0.11884 0.12611 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16006 0.16057 0.16271 Eigenvalues --- 0.19400 0.21664 0.22503 0.23558 0.24564 Eigenvalues --- 0.24850 0.24992 0.26731 0.30618 0.31423 Eigenvalues --- 0.31751 0.32473 0.33436 0.33742 0.33842 Eigenvalues --- 0.34035 0.34506 0.34611 0.34719 0.34820 Eigenvalues --- 0.34930 0.34957 0.35404 0.35549 0.35890 Eigenvalues --- 0.36486 0.37132 0.37746 0.39528 0.41579 Eigenvalues --- 0.41897 0.42984 0.45397 0.46878 0.47215 Eigenvalues --- 0.48896 0.51539 0.51868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.46116670D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.11179 -1.11179 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099910 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 -0.00000 0.00002 -0.00000 0.00002 2.84919 R2 2.72481 -0.00000 -0.00008 0.00002 -0.00006 2.72475 R3 2.76037 0.00001 -0.00003 0.00003 -0.00000 2.76037 R4 2.07768 0.00000 0.00001 0.00000 0.00001 2.07769 R5 2.66144 -0.00001 0.00009 -0.00005 0.00003 2.66147 R6 2.62587 0.00002 -0.00008 0.00007 -0.00001 2.62586 R7 2.59393 0.00002 -0.00008 0.00006 -0.00002 2.59391 R8 2.04587 -0.00000 -0.00001 0.00000 -0.00001 2.04586 R9 2.62338 -0.00001 0.00006 -0.00003 0.00003 2.62341 R10 2.60013 -0.00004 0.00022 -0.00016 0.00006 2.60019 R11 2.59580 0.00001 -0.00009 0.00004 -0.00005 2.59575 R12 2.59924 -0.00002 0.00023 -0.00011 0.00012 2.59936 R13 2.65322 -0.00001 0.00008 -0.00004 0.00004 2.65327 R14 2.04472 0.00001 -0.00002 0.00002 0.00000 2.04473 R15 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R16 2.70606 0.00009 -0.00055 0.00037 -0.00018 2.70588 R17 2.70637 0.00004 -0.00007 0.00013 0.00006 2.70643 R18 2.05841 -0.00007 0.00004 -0.00017 -0.00013 2.05828 R19 2.07173 -0.00006 0.00027 -0.00021 0.00006 2.07179 R20 2.70549 -0.00000 0.00004 -0.00002 0.00003 2.70552 R21 2.92957 0.00001 0.00003 0.00000 0.00003 2.92960 R22 2.06503 -0.00000 0.00000 -0.00001 -0.00000 2.06502 R23 2.06671 0.00000 -0.00002 0.00001 -0.00001 2.06670 R24 2.77650 -0.00000 0.00001 0.00001 0.00002 2.77652 R25 2.05787 -0.00000 -0.00000 0.00000 -0.00000 2.05787 R26 2.06485 0.00000 -0.00000 0.00000 0.00000 2.06485 R27 2.77579 -0.00000 0.00001 -0.00001 0.00001 2.77579 R28 2.06128 0.00000 -0.00000 0.00000 -0.00000 2.06128 R29 2.05742 -0.00000 0.00000 -0.00000 0.00000 2.05742 R30 2.07593 0.00000 -0.00000 0.00000 -0.00000 2.07593 A1 1.94302 0.00000 -0.00004 0.00006 0.00002 1.94304 A2 2.02360 0.00000 -0.00004 0.00004 -0.00000 2.02360 A3 1.89916 0.00000 -0.00005 0.00005 0.00000 1.89916 A4 1.85799 -0.00000 0.00003 -0.00005 -0.00002 1.85797 A5 1.87778 -0.00000 0.00007 -0.00004 0.00003 1.87780 A6 1.85546 -0.00000 0.00004 -0.00007 -0.00003 1.85543 A7 2.05692 0.00001 -0.00004 0.00003 -0.00001 2.05691 A8 2.12387 -0.00000 -0.00001 0.00000 -0.00000 2.12387 A9 2.10229 -0.00001 0.00004 -0.00003 0.00001 2.10230 A10 2.04631 0.00002 -0.00010 0.00011 0.00000 2.04631 A11 2.11766 -0.00002 0.00006 -0.00011 -0.00005 2.11762 A12 2.11917 -0.00000 0.00004 0.00000 0.00005 2.11921 A13 2.13057 -0.00002 0.00005 -0.00007 -0.00002 2.13056 A14 2.23975 0.00000 0.00006 0.00003 0.00009 2.23984 A15 1.91253 0.00001 -0.00011 0.00003 -0.00008 1.91244 A16 2.12321 -0.00001 0.00007 -0.00004 0.00002 2.12324 A17 1.91324 0.00000 -0.00016 0.00003 -0.00013 1.91310 A18 2.24643 0.00000 0.00009 0.00000 0.00010 2.24653 A19 2.04263 0.00003 -0.00011 0.00011 0.00001 2.04263 A20 2.11980 -0.00002 0.00014 -0.00010 0.00004 2.11984 A21 2.12076 -0.00001 -0.00003 -0.00001 -0.00005 2.12072 A22 2.12133 -0.00002 0.00005 -0.00008 -0.00002 2.12131 A23 2.07356 0.00001 -0.00005 0.00006 0.00002 2.07358 A24 2.08824 0.00001 -0.00001 0.00002 0.00001 2.08825 A25 1.83823 0.00002 -0.00034 0.00003 -0.00031 1.83792 A26 1.87791 -0.00007 0.00002 -0.00023 -0.00021 1.87770 A27 1.90999 0.00001 0.00021 -0.00006 0.00015 1.91014 A28 1.90858 0.00001 0.00020 -0.00015 0.00005 1.90864 A29 1.90975 0.00001 0.00002 0.00004 0.00006 1.90981 A30 1.90862 0.00001 -0.00004 -0.00005 -0.00009 1.90852 A31 1.94767 0.00003 -0.00040 0.00043 0.00003 1.94770 A32 1.83807 0.00003 -0.00049 0.00012 -0.00038 1.83769 A33 1.86876 0.00000 -0.00007 0.00005 -0.00003 1.86873 A34 1.82747 0.00000 0.00001 -0.00001 -0.00000 1.82747 A35 1.89017 0.00000 -0.00007 0.00004 -0.00002 1.89014 A36 1.92042 -0.00000 -0.00002 0.00002 0.00000 1.92043 A37 1.97149 -0.00000 0.00009 -0.00006 0.00003 1.97152 A38 1.95539 0.00000 -0.00003 0.00002 -0.00002 1.95537 A39 1.89687 0.00000 0.00002 -0.00001 0.00001 1.89688 A40 1.82370 -0.00000 0.00003 -0.00001 0.00002 1.82372 A41 1.97931 -0.00000 0.00002 -0.00003 -0.00001 1.97930 A42 1.92561 0.00000 -0.00001 0.00001 -0.00000 1.92561 A43 1.94010 0.00000 -0.00004 0.00003 -0.00001 1.94009 A44 1.90408 0.00000 0.00000 0.00001 0.00002 1.90409 A45 1.88983 -0.00000 -0.00000 -0.00001 -0.00001 1.88982 A46 1.76001 0.00000 -0.00001 0.00002 0.00001 1.76002 A47 2.00091 -0.00000 -0.00001 0.00001 -0.00001 2.00090 A48 1.95811 0.00000 -0.00001 0.00001 0.00000 1.95811 A49 1.88930 -0.00000 0.00000 -0.00001 -0.00001 1.88930 A50 1.91345 -0.00000 -0.00000 0.00001 0.00000 1.91345 A51 1.98971 0.00000 -0.00001 0.00001 -0.00001 1.98970 A52 1.88483 0.00000 -0.00001 0.00001 -0.00000 1.88483 A53 1.89580 0.00000 0.00000 0.00000 0.00000 1.89581 A54 1.88814 -0.00000 0.00002 -0.00001 0.00001 1.88815 D1 -2.98078 -0.00000 0.00007 -0.00014 -0.00007 -2.98085 D2 0.14540 -0.00000 0.00006 -0.00013 -0.00007 0.14533 D3 1.17523 -0.00000 0.00009 -0.00015 -0.00006 1.17517 D4 -1.98178 -0.00000 0.00008 -0.00014 -0.00006 -1.98184 D5 -0.91420 0.00000 0.00009 -0.00012 -0.00003 -0.91422 D6 2.21198 0.00000 0.00009 -0.00011 -0.00003 2.21195 D7 -2.74786 -0.00000 -0.00028 -0.00002 -0.00030 -2.74816 D8 -0.52727 0.00000 -0.00034 0.00004 -0.00030 -0.52757 D9 1.45593 -0.00001 -0.00024 -0.00008 -0.00033 1.45560 D10 2.88509 0.00000 0.00004 0.00005 0.00008 2.88517 D11 0.77799 -0.00000 0.00006 0.00002 0.00008 0.77807 D12 0.71335 -0.00000 0.00010 -0.00002 0.00008 0.71342 D13 -1.39375 -0.00000 0.00012 -0.00005 0.00007 -1.39367 D14 -1.28509 0.00000 -0.00001 0.00008 0.00007 -1.28502 D15 2.89100 0.00000 0.00001 0.00005 0.00006 2.89107 D16 3.13528 -0.00000 0.00000 -0.00008 -0.00007 3.13521 D17 -0.01671 -0.00000 -0.00004 -0.00000 -0.00004 -0.01676 D18 0.00891 -0.00000 0.00001 -0.00008 -0.00007 0.00883 D19 3.14010 -0.00000 -0.00003 -0.00001 -0.00004 3.14006 D20 -3.13362 -0.00000 0.00003 -0.00003 0.00000 -3.13362 D21 -0.00330 -0.00000 -0.00003 -0.00002 -0.00005 -0.00335 D22 -0.00784 0.00000 0.00002 -0.00002 -0.00000 -0.00784 D23 3.12248 -0.00000 -0.00004 -0.00001 -0.00005 3.12243 D24 -0.00522 0.00000 -0.00002 0.00011 0.00010 -0.00512 D25 3.10559 -0.00001 -0.00014 -0.00027 -0.00041 3.10518 D26 -3.13640 0.00000 0.00002 0.00004 0.00006 -3.13633 D27 -0.02559 -0.00001 -0.00010 -0.00034 -0.00045 -0.02603 D28 0.00021 -0.00000 -0.00001 -0.00004 -0.00005 0.00016 D29 3.11727 -0.00001 -0.00013 -0.00033 -0.00046 3.11681 D30 -3.11576 0.00001 0.00009 0.00028 0.00038 -3.11538 D31 0.00130 -0.00000 -0.00003 -0.00001 -0.00004 0.00126 D32 2.99872 -0.00001 -0.00187 0.00029 -0.00158 2.99715 D33 -0.17055 -0.00002 -0.00198 -0.00005 -0.00204 -0.17259 D34 0.00121 -0.00000 0.00003 -0.00007 -0.00003 0.00118 D35 -3.13859 -0.00000 -0.00003 -0.00002 -0.00005 -3.13864 D36 -3.11077 0.00001 0.00019 0.00029 0.00048 -3.11030 D37 0.03262 0.00001 0.00012 0.00033 0.00046 0.03307 D38 0.16856 0.00001 0.00207 0.00005 0.00212 0.17068 D39 -2.99979 0.00000 0.00193 -0.00027 0.00166 -2.99813 D40 0.00262 0.00000 -0.00004 0.00009 0.00005 0.00268 D41 -3.12761 0.00000 0.00002 0.00009 0.00010 -3.12750 D42 -3.14077 0.00000 0.00003 0.00004 0.00007 -3.14069 D43 0.01219 0.00000 0.00009 0.00004 0.00012 0.01231 D44 -0.27213 -0.00001 -0.00334 -0.00004 -0.00338 -0.27551 D45 -2.34562 0.00001 -0.00349 0.00008 -0.00341 -2.34903 D46 1.79924 -0.00003 -0.00327 -0.00031 -0.00358 1.79565 D47 0.27288 0.00001 0.00331 0.00004 0.00335 0.27623 D48 2.34653 -0.00001 0.00358 -0.00014 0.00344 2.34997 D49 -1.79846 0.00004 0.00307 0.00038 0.00346 -1.79500 D50 0.11882 0.00000 0.00042 -0.00003 0.00039 0.11921 D51 2.22660 -0.00000 0.00049 -0.00008 0.00041 2.22701 D52 -1.98549 -0.00000 0.00046 -0.00005 0.00041 -1.98508 D53 0.32002 0.00000 -0.00038 0.00003 -0.00035 0.31968 D54 2.43548 0.00000 -0.00039 0.00004 -0.00036 2.43513 D55 -1.72437 0.00000 -0.00039 0.00001 -0.00038 -1.72474 D56 -1.73295 -0.00000 -0.00035 0.00002 -0.00033 -1.73329 D57 0.38251 -0.00000 -0.00037 0.00002 -0.00034 0.38217 D58 2.50584 -0.00000 -0.00036 0.00000 -0.00036 2.50548 D59 2.40095 0.00000 -0.00041 0.00006 -0.00035 2.40060 D60 -1.76677 0.00000 -0.00043 0.00007 -0.00036 -1.76713 D61 0.35656 0.00000 -0.00042 0.00004 -0.00038 0.35618 D62 -0.61595 0.00000 0.00019 -0.00002 0.00017 -0.61578 D63 1.52129 0.00000 0.00017 0.00000 0.00017 1.52146 D64 -2.75718 0.00000 0.00018 0.00000 0.00018 -2.75700 D65 -0.61994 0.00000 0.00015 0.00003 0.00018 -0.61976 D66 1.44323 0.00000 0.00020 -0.00001 0.00019 1.44342 D67 -2.70272 0.00000 0.00017 0.00001 0.00019 -2.70253 D68 3.10236 0.00000 -0.00015 0.00007 -0.00008 3.10228 D69 -1.12870 0.00000 -0.00016 0.00007 -0.00009 -1.12879 D70 0.99071 0.00000 -0.00015 0.00007 -0.00008 0.99063 D71 1.10843 -0.00000 -0.00012 0.00003 -0.00009 1.10834 D72 -3.12263 -0.00000 -0.00013 0.00003 -0.00010 -3.12273 D73 -1.00322 -0.00000 -0.00012 0.00003 -0.00009 -1.00331 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006283 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-1.729522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003255 -0.005983 0.006590 2 6 0 0.003547 -0.014635 1.514291 3 6 0 1.248900 -0.013965 2.172061 4 6 0 1.234590 -0.014104 3.544623 5 6 0 0.050605 -0.008841 4.269454 6 6 0 -1.174659 -0.003380 3.648561 7 6 0 -1.178615 -0.004817 2.244518 8 1 0 -2.119154 0.012550 1.712569 9 1 0 -2.095539 0.003437 4.216637 10 8 0 0.332988 -0.042436 5.615260 11 6 0 1.746518 0.165502 5.710155 12 8 0 2.304265 -0.052852 4.409241 13 1 0 2.172074 -0.550880 6.411614 14 1 0 1.941798 1.198750 6.020372 15 1 0 2.178549 -0.022957 1.617311 16 8 0 -1.323416 0.207259 -0.516355 17 6 0 -1.338378 -0.313990 -1.849712 18 6 0 0.035426 -1.013211 -2.014378 19 7 0 0.513667 -1.212539 -0.639492 20 6 0 0.026112 -2.470894 -0.059441 21 1 0 0.436711 -3.296998 -0.641479 22 1 0 0.388301 -2.567032 0.962779 23 1 0 -1.068560 -2.561815 -0.045240 24 1 0 -0.022060 -1.958747 -2.551525 25 1 0 0.732805 -0.359896 -2.544259 26 1 0 -2.181194 -1.003795 -1.938963 27 1 0 -1.473622 0.499222 -2.568366 28 1 0 0.635503 0.822643 -0.343358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507726 0.000000 3 C 2.498191 1.408392 0.000000 4 C 3.746188 2.374388 1.372636 0.000000 5 C 4.263128 2.755571 2.415573 1.388247 0.000000 6 C 3.827720 2.437910 2.837922 2.411514 1.373612 7 C 2.530838 1.389545 2.428614 2.741153 2.368831 8 H 2.723110 2.132115 3.399357 3.821614 3.353502 9 H 4.704202 3.421865 3.919932 3.397303 2.146828 10 O 5.618472 4.114274 3.563050 2.258589 1.375523 11 C 5.966491 4.547051 3.577420 2.232455 2.232070 12 O 4.967915 3.698040 2.473920 1.375961 2.258420 13 H 6.784174 5.382736 4.371995 3.063763 3.063216 14 H 6.432332 5.053106 4.093932 2.846135 2.846155 15 H 2.706771 2.177456 1.082624 2.146081 3.400324 16 O 1.441874 2.435896 3.727376 4.804575 4.983834 17 C 2.310998 3.634129 4.791523 5.984058 6.282244 18 C 2.258286 3.667380 4.471833 5.773968 6.363610 19 N 1.460726 2.516739 3.143562 4.411666 5.075536 20 C 2.465901 2.917250 3.537133 4.526093 4.980124 21 H 3.382109 3.950808 4.399315 5.379355 5.922695 22 H 2.760712 2.639494 2.953159 3.728213 4.194339 23 H 2.771959 3.173276 4.096168 4.968144 5.136808 24 H 3.218366 4.506782 5.264008 6.521029 7.094587 25 H 2.676627 4.137977 4.757069 6.119301 6.856772 26 H 3.090732 4.204342 5.444798 6.535808 6.671979 27 H 3.011113 4.371975 5.490641 6.705710 7.024043 28 H 1.099464 2.133369 2.720938 4.021871 4.723506 6 7 8 9 10 6 C 0.000000 7 C 1.404049 0.000000 8 H 2.154156 1.080687 0.000000 9 H 1.082024 2.174872 2.504196 0.000000 10 O 2.478393 3.694355 4.609449 2.802854 0.000000 11 C 3.579381 4.538287 5.563049 4.125319 1.431890 12 O 3.561460 4.101071 5.181019 4.404377 2.310957 13 H 4.374339 5.374941 6.388515 4.830912 2.067591 14 H 4.096694 5.044068 6.037844 4.580646 2.071938 15 H 3.920505 3.415299 4.298905 5.002500 4.403415 16 O 4.172891 2.772790 2.374703 4.799888 6.356314 17 C 5.509473 4.108995 3.661432 6.121653 7.654608 18 C 5.878175 4.541911 4.425442 6.663342 7.696903 19 N 4.764442 3.555267 3.736948 5.645222 6.365823 20 C 4.612998 3.583452 3.729568 5.376667 6.180114 21 H 5.643481 4.666553 4.798656 6.395815 7.053348 22 H 4.028472 3.265429 3.674747 4.833670 5.293602 23 H 4.494554 3.434144 3.289529 5.079251 6.352391 24 H 6.602500 5.306363 5.144542 7.345576 8.396111 25 H 6.489726 5.168365 5.137409 7.337660 8.175475 26 H 5.764926 4.416405 3.790843 6.238049 8.019452 27 H 6.244371 4.848189 4.356600 6.831460 8.398153 28 H 4.460316 3.266928 3.531462 5.378033 6.028682 11 12 13 14 15 11 C 0.000000 12 O 1.432179 0.000000 13 H 1.089196 2.067608 0.000000 14 H 1.096344 2.072108 1.807568 0.000000 15 H 4.119895 2.794919 4.823286 4.575539 0.000000 16 O 6.942310 6.122844 7.796793 7.373837 4.107224 17 C 8.179125 7.246485 8.979360 8.659455 4.947093 18 C 7.999101 6.879884 8.704962 8.548931 4.331599 19 N 6.613391 5.480951 7.273665 7.225487 3.046326 20 C 6.572565 5.568306 7.082807 7.355288 3.665635 21 H 7.351718 6.286654 7.765229 8.176631 4.342290 22 H 5.643499 4.676550 6.077543 6.494129 3.178949 23 H 6.963297 6.124806 7.499103 7.745693 4.444502 24 H 8.711811 7.582643 9.334569 9.343657 5.095994 25 H 8.333007 7.135470 9.072797 8.788853 4.418413 26 H 8.677740 7.830921 9.428055 9.230453 5.711084 27 H 8.889014 7.953881 9.748531 9.269350 5.579509 28 H 6.189605 5.112579 7.062384 6.507297 2.634437 16 17 18 19 20 16 O 0.000000 17 C 1.431700 0.000000 18 C 2.362217 1.550278 0.000000 19 N 2.325050 2.387906 1.469271 0.000000 20 C 3.033561 3.117553 2.438587 1.468886 0.000000 21 H 3.923457 3.675473 2.694729 2.085880 1.090784 22 H 3.579734 3.995964 3.376735 2.101818 1.088741 23 H 2.820402 2.895106 2.737601 2.162666 1.098533 24 H 3.244537 2.220464 1.088976 2.121249 2.544621 25 H 2.943145 2.185018 1.092672 2.098371 3.336173 26 H 2.055784 1.092764 2.217922 2.999078 3.249181 27 H 2.078113 1.093649 2.207166 3.255763 4.167192 28 H 2.060580 2.730796 2.553970 2.060220 3.361451 21 22 23 24 25 21 H 0.000000 22 H 1.763190 0.000000 23 H 1.778155 1.771602 0.000000 24 H 2.376901 3.590088 2.782142 0.000000 25 H 3.512095 4.158058 3.786616 1.768105 0.000000 26 H 3.714252 4.179249 2.692873 2.439062 3.045058 27 H 4.666213 5.033652 3.987504 2.854633 2.367907 28 H 4.135195 3.641016 3.800956 3.611720 2.500367 26 27 28 26 H 0.000000 27 H 1.776475 0.000000 28 H 3.716936 3.082802 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705482 -0.076415 -0.647657 2 6 0 -0.257641 0.204509 -0.334488 3 6 0 0.675937 -0.825967 -0.558359 4 6 0 1.991512 -0.554203 -0.276336 5 6 0 2.402282 0.681732 0.204247 6 6 0 1.509825 1.702516 0.424090 7 6 0 0.159365 1.441246 0.142399 8 1 0 -0.577123 2.218667 0.287616 9 1 0 1.833827 2.665496 0.796201 10 8 0 3.759466 0.662546 0.427286 11 6 0 4.220528 -0.562724 -0.152752 12 8 0 3.076091 -1.395612 -0.371152 13 1 0 4.901812 -1.057232 0.538378 14 1 0 4.704094 -0.350584 -1.113548 15 1 0 0.366572 -1.795273 -0.928244 16 8 0 -2.500560 1.124153 -0.573570 17 6 0 -3.855274 0.717992 -0.350969 18 6 0 -3.774592 -0.813243 -0.122562 19 7 0 -2.364232 -1.062230 0.205535 20 6 0 -2.093068 -0.908631 1.640981 21 1 0 -2.663542 -1.666585 2.179380 22 1 0 -1.035909 -1.083023 1.834266 23 1 0 -2.356477 0.079480 2.042261 24 1 0 -4.431167 -1.167464 0.670726 25 1 0 -4.027686 -1.347947 -1.041239 26 1 0 -4.237251 1.259088 0.518193 27 1 0 -4.469880 0.971477 -1.219342 28 1 0 -1.777972 -0.460042 -1.675469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605881 0.3201246 0.2965409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.5399189400 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.84D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000011 -0.000000 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580138455 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002284 0.000010047 0.000020236 2 6 0.000058861 -0.000004766 -0.000019686 3 6 -0.000045196 -0.000011322 -0.000019189 4 6 0.000063063 0.000024652 0.000057129 5 6 0.000018281 0.000025460 0.000052796 6 6 0.000002834 -0.000008089 -0.000055673 7 6 -0.000038927 -0.000002545 0.000026969 8 1 -0.000003364 0.000000468 0.000001810 9 1 -0.000001727 0.000002468 0.000008571 10 8 -0.000106213 -0.000046696 -0.000061347 11 6 0.000195671 0.000076318 0.000161002 12 8 -0.000066370 -0.000033251 -0.000059402 13 1 -0.000037914 0.000011261 -0.000053459 14 1 -0.000035171 -0.000038102 -0.000045934 15 1 -0.000002398 0.000002629 -0.000005456 16 8 -0.000004976 -0.000002959 -0.000010650 17 6 -0.000007948 0.000000100 0.000018692 18 6 0.000007006 -0.000002796 0.000003100 19 7 0.000002221 -0.000009073 -0.000008735 20 6 0.000002288 0.000002185 -0.000001671 21 1 0.000000487 -0.000000629 0.000000178 22 1 -0.000000588 0.000000850 0.000000363 23 1 -0.000000481 -0.000000411 0.000000608 24 1 -0.000001748 0.000000353 0.000000027 25 1 0.000001660 -0.000000878 -0.000000837 26 1 0.000005469 0.000000726 -0.000000865 27 1 -0.000001712 0.000004053 -0.000003254 28 1 -0.000000825 -0.000000053 -0.000005322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195671 RMS 0.000039420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102843 RMS 0.000014840 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 1 2 3 4 5 6 7 DE= -2.63D-07 DEPred=-1.73D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.41D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00199 0.00598 0.00668 0.00783 0.01200 Eigenvalues --- 0.01531 0.02057 0.02095 0.02138 0.02175 Eigenvalues --- 0.02219 0.02253 0.02305 0.02324 0.03494 Eigenvalues --- 0.03674 0.04743 0.05488 0.05658 0.05888 Eigenvalues --- 0.06154 0.06980 0.07622 0.08164 0.08433 Eigenvalues --- 0.08713 0.08999 0.11140 0.11175 0.11407 Eigenvalues --- 0.11800 0.11914 0.12614 0.15968 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16062 0.16279 Eigenvalues --- 0.19403 0.21694 0.22191 0.23538 0.24567 Eigenvalues --- 0.24865 0.24997 0.26730 0.30735 0.31423 Eigenvalues --- 0.31853 0.32480 0.33440 0.33742 0.33843 Eigenvalues --- 0.33945 0.34506 0.34618 0.34668 0.34720 Eigenvalues --- 0.34930 0.34956 0.35404 0.35532 0.35623 Eigenvalues --- 0.35900 0.36544 0.37745 0.38609 0.39594 Eigenvalues --- 0.41875 0.42364 0.45139 0.47053 0.47235 Eigenvalues --- 0.48867 0.51310 0.52394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.53575103D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.90203 -0.90203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00083574 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84919 -0.00001 0.00002 -0.00004 -0.00002 2.84917 R2 2.72475 0.00000 -0.00005 0.00002 -0.00004 2.72471 R3 2.76037 0.00001 -0.00000 0.00002 0.00002 2.76039 R4 2.07769 0.00000 0.00001 0.00000 0.00001 2.07770 R5 2.66147 -0.00003 0.00003 -0.00006 -0.00003 2.66145 R6 2.62586 0.00003 -0.00001 0.00005 0.00004 2.62590 R7 2.59391 0.00003 -0.00002 0.00004 0.00002 2.59393 R8 2.04586 0.00000 -0.00001 0.00001 -0.00000 2.04586 R9 2.62341 0.00000 0.00003 0.00000 0.00003 2.62344 R10 2.60019 -0.00005 0.00005 -0.00011 -0.00005 2.60014 R11 2.59575 0.00002 -0.00005 0.00005 -0.00000 2.59575 R12 2.59936 -0.00003 0.00011 -0.00009 0.00002 2.59938 R13 2.65327 -0.00002 0.00004 -0.00005 -0.00001 2.65325 R14 2.04473 0.00001 0.00000 0.00001 0.00002 2.04475 R15 2.04220 0.00000 -0.00000 0.00000 -0.00000 2.04220 R16 2.70588 0.00010 -0.00017 0.00029 0.00012 2.70600 R17 2.70643 0.00002 0.00005 0.00005 0.00010 2.70653 R18 2.05828 -0.00006 -0.00012 -0.00009 -0.00021 2.05807 R19 2.07179 -0.00006 0.00005 -0.00012 -0.00007 2.07172 R20 2.70552 -0.00001 0.00002 -0.00004 -0.00001 2.70551 R21 2.92960 0.00001 0.00003 0.00002 0.00005 2.92965 R22 2.06502 -0.00000 -0.00000 -0.00001 -0.00001 2.06502 R23 2.06670 0.00001 -0.00001 0.00001 0.00000 2.06670 R24 2.77652 -0.00001 0.00002 -0.00002 -0.00000 2.77652 R25 2.05787 -0.00000 -0.00000 0.00000 -0.00000 2.05786 R26 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R27 2.77579 -0.00000 0.00001 -0.00001 -0.00000 2.77579 R28 2.06128 0.00000 -0.00000 0.00000 -0.00000 2.06128 R29 2.05742 -0.00000 0.00000 0.00000 0.00000 2.05742 R30 2.07593 0.00000 -0.00000 0.00000 0.00000 2.07593 A1 1.94304 -0.00000 0.00002 -0.00003 -0.00001 1.94303 A2 2.02360 0.00000 -0.00000 -0.00001 -0.00001 2.02359 A3 1.89916 0.00000 0.00000 0.00003 0.00004 1.89920 A4 1.85797 0.00000 -0.00002 0.00001 -0.00001 1.85797 A5 1.87780 -0.00000 0.00002 -0.00001 0.00002 1.87782 A6 1.85543 -0.00000 -0.00002 -0.00000 -0.00003 1.85540 A7 2.05691 0.00001 -0.00001 0.00003 0.00002 2.05693 A8 2.12387 -0.00000 -0.00000 -0.00002 -0.00002 2.12384 A9 2.10230 -0.00000 0.00001 -0.00001 0.00000 2.10231 A10 2.04631 0.00002 0.00000 0.00006 0.00006 2.04637 A11 2.11762 -0.00002 -0.00004 -0.00005 -0.00009 2.11753 A12 2.11921 -0.00000 0.00004 -0.00001 0.00003 2.11924 A13 2.13056 -0.00002 -0.00002 -0.00005 -0.00006 2.13050 A14 2.23984 0.00000 0.00008 0.00001 0.00009 2.23993 A15 1.91244 0.00001 -0.00008 0.00003 -0.00004 1.91240 A16 2.12324 -0.00001 0.00002 -0.00003 -0.00001 2.12323 A17 1.91310 0.00001 -0.00012 0.00004 -0.00008 1.91302 A18 2.24653 0.00000 0.00009 -0.00001 0.00008 2.24660 A19 2.04263 0.00002 0.00000 0.00006 0.00007 2.04270 A20 2.11984 -0.00002 0.00004 -0.00007 -0.00004 2.11980 A21 2.12072 -0.00000 -0.00004 0.00001 -0.00003 2.12069 A22 2.12131 -0.00001 -0.00002 -0.00004 -0.00006 2.12125 A23 2.07358 0.00001 0.00001 0.00003 0.00004 2.07362 A24 2.08825 0.00000 0.00001 0.00001 0.00002 2.08826 A25 1.83792 0.00000 -0.00028 -0.00003 -0.00031 1.83760 A26 1.87770 -0.00005 -0.00019 -0.00010 -0.00030 1.87740 A27 1.91014 -0.00000 0.00013 -0.00011 0.00002 1.91016 A28 1.90864 -0.00000 0.00005 -0.00011 -0.00006 1.90857 A29 1.90981 0.00001 0.00006 -0.00002 0.00003 1.90984 A30 1.90852 0.00001 -0.00008 0.00000 -0.00008 1.90844 A31 1.94770 0.00004 0.00003 0.00033 0.00036 1.94806 A32 1.83769 0.00002 -0.00034 0.00005 -0.00030 1.83739 A33 1.86873 -0.00000 -0.00002 -0.00001 -0.00003 1.86869 A34 1.82747 0.00000 -0.00000 0.00002 0.00002 1.82749 A35 1.89014 0.00000 -0.00002 0.00001 -0.00001 1.89013 A36 1.92043 -0.00000 0.00000 -0.00000 0.00000 1.92043 A37 1.97152 -0.00000 0.00003 -0.00003 -0.00000 1.97152 A38 1.95537 0.00000 -0.00002 0.00001 -0.00001 1.95536 A39 1.89688 0.00000 0.00001 -0.00000 0.00001 1.89689 A40 1.82372 -0.00000 0.00002 -0.00001 0.00001 1.82373 A41 1.97930 -0.00000 -0.00001 -0.00001 -0.00003 1.97927 A42 1.92561 0.00000 -0.00000 0.00002 0.00002 1.92563 A43 1.94009 0.00000 -0.00001 -0.00000 -0.00001 1.94008 A44 1.90409 0.00000 0.00001 -0.00000 0.00001 1.90411 A45 1.88982 -0.00000 -0.00001 0.00000 -0.00000 1.88982 A46 1.76002 -0.00000 0.00001 -0.00001 -0.00000 1.76001 A47 2.00090 -0.00000 -0.00001 -0.00001 -0.00001 2.00089 A48 1.95811 0.00000 0.00000 0.00000 0.00000 1.95812 A49 1.88930 0.00000 -0.00001 0.00001 0.00000 1.88930 A50 1.91345 -0.00000 0.00000 -0.00000 -0.00000 1.91345 A51 1.98970 0.00000 -0.00001 0.00000 -0.00001 1.98970 A52 1.88483 0.00000 -0.00000 0.00000 -0.00000 1.88483 A53 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A54 1.88815 -0.00000 0.00001 -0.00001 0.00000 1.88815 D1 -2.98085 -0.00000 -0.00006 -0.00015 -0.00021 -2.98106 D2 0.14533 -0.00000 -0.00006 -0.00016 -0.00022 0.14511 D3 1.17517 -0.00000 -0.00005 -0.00014 -0.00019 1.17498 D4 -1.98184 -0.00000 -0.00005 -0.00014 -0.00020 -1.98204 D5 -0.91422 -0.00000 -0.00002 -0.00015 -0.00017 -0.91440 D6 2.21195 -0.00000 -0.00003 -0.00016 -0.00018 2.21177 D7 -2.74816 0.00000 -0.00027 0.00006 -0.00021 -2.74838 D8 -0.52757 -0.00000 -0.00027 0.00004 -0.00024 -0.52781 D9 1.45560 -0.00000 -0.00030 0.00003 -0.00026 1.45534 D10 2.88517 -0.00000 0.00008 -0.00003 0.00004 2.88521 D11 0.77807 -0.00000 0.00007 -0.00002 0.00005 0.77812 D12 0.71342 0.00000 0.00007 -0.00000 0.00007 0.71349 D13 -1.39367 0.00000 0.00007 0.00001 0.00007 -1.39360 D14 -1.28502 0.00000 0.00006 0.00000 0.00006 -1.28496 D15 2.89107 0.00000 0.00006 0.00001 0.00007 2.89113 D16 3.13521 -0.00000 -0.00007 -0.00007 -0.00014 3.13507 D17 -0.01676 -0.00000 -0.00004 -0.00004 -0.00008 -0.01683 D18 0.00883 -0.00000 -0.00007 -0.00006 -0.00013 0.00870 D19 3.14006 -0.00000 -0.00004 -0.00003 -0.00007 3.13999 D20 -3.13362 0.00000 0.00000 0.00002 0.00002 -3.13360 D21 -0.00335 0.00000 -0.00004 0.00002 -0.00002 -0.00337 D22 -0.00784 0.00000 -0.00000 0.00002 0.00001 -0.00783 D23 3.12243 0.00000 -0.00004 0.00002 -0.00003 3.12240 D24 -0.00512 0.00000 0.00009 0.00006 0.00015 -0.00498 D25 3.10518 -0.00001 -0.00037 -0.00014 -0.00052 3.10466 D26 -3.13633 0.00000 0.00006 0.00003 0.00008 -3.13625 D27 -0.02603 -0.00001 -0.00040 -0.00017 -0.00058 -0.02661 D28 0.00016 -0.00000 -0.00004 -0.00000 -0.00004 0.00012 D29 3.11681 -0.00001 -0.00042 -0.00016 -0.00058 3.11623 D30 -3.11538 0.00001 0.00034 0.00017 0.00051 -3.11488 D31 0.00126 -0.00000 -0.00004 0.00001 -0.00003 0.00123 D32 2.99715 -0.00000 -0.00142 0.00014 -0.00128 2.99587 D33 -0.17259 -0.00001 -0.00184 -0.00004 -0.00188 -0.17446 D34 0.00118 -0.00000 -0.00003 -0.00005 -0.00008 0.00110 D35 -3.13864 -0.00000 -0.00005 -0.00002 -0.00007 -3.13871 D36 -3.11030 0.00001 0.00043 0.00014 0.00057 -3.10972 D37 0.03307 0.00001 0.00041 0.00017 0.00058 0.03365 D38 0.17068 0.00001 0.00191 0.00001 0.00192 0.17260 D39 -2.99813 0.00000 0.00150 -0.00016 0.00133 -2.99680 D40 0.00268 0.00000 0.00005 0.00004 0.00009 0.00277 D41 -3.12750 0.00000 0.00009 0.00004 0.00013 -3.12737 D42 -3.14069 0.00000 0.00007 0.00001 0.00008 -3.14061 D43 0.01231 0.00000 0.00011 0.00001 0.00012 0.01244 D44 -0.27551 -0.00001 -0.00305 -0.00002 -0.00306 -0.27857 D45 -2.34903 0.00002 -0.00308 0.00013 -0.00294 -2.35198 D46 1.79565 -0.00003 -0.00323 -0.00013 -0.00336 1.79229 D47 0.27623 0.00001 0.00302 0.00003 0.00304 0.27928 D48 2.34997 -0.00002 0.00310 -0.00018 0.00292 2.35289 D49 -1.79500 0.00003 0.00312 0.00021 0.00333 -1.79167 D50 0.11921 0.00000 0.00035 -0.00005 0.00030 0.11951 D51 2.22701 -0.00000 0.00037 -0.00007 0.00030 2.22731 D52 -1.98508 -0.00000 0.00037 -0.00007 0.00030 -1.98479 D53 0.31968 0.00000 -0.00031 0.00005 -0.00026 0.31942 D54 2.43513 0.00000 -0.00032 0.00004 -0.00028 2.43485 D55 -1.72474 0.00000 -0.00034 0.00005 -0.00029 -1.72504 D56 -1.73329 -0.00000 -0.00030 0.00005 -0.00025 -1.73354 D57 0.38217 -0.00000 -0.00031 0.00004 -0.00027 0.38189 D58 2.50548 -0.00000 -0.00033 0.00004 -0.00028 2.50519 D59 2.40060 0.00000 -0.00032 0.00006 -0.00025 2.40035 D60 -1.76713 0.00000 -0.00032 0.00005 -0.00027 -1.76741 D61 0.35618 0.00000 -0.00034 0.00006 -0.00029 0.35589 D62 -0.61578 0.00000 0.00015 -0.00002 0.00013 -0.61565 D63 1.52146 -0.00000 0.00015 -0.00004 0.00011 1.52157 D64 -2.75700 0.00000 0.00016 -0.00000 0.00016 -2.75683 D65 -0.61976 0.00000 0.00016 -0.00002 0.00014 -0.61961 D66 1.44342 0.00000 0.00017 -0.00000 0.00017 1.44358 D67 -2.70253 0.00000 0.00017 -0.00002 0.00015 -2.70239 D68 3.10228 -0.00000 -0.00007 0.00005 -0.00002 3.10226 D69 -1.12879 0.00000 -0.00008 0.00006 -0.00002 -1.12881 D70 0.99063 -0.00000 -0.00007 0.00004 -0.00003 0.99060 D71 1.10834 0.00000 -0.00008 0.00007 -0.00001 1.10833 D72 -3.12273 0.00000 -0.00009 0.00008 -0.00001 -3.12274 D73 -1.00331 0.00000 -0.00008 0.00006 -0.00002 -1.00333 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005038 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-1.267530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003279 -0.006075 0.006758 2 6 0 0.003588 -0.014945 1.514445 3 6 0 1.248925 -0.014648 2.172215 4 6 0 1.234688 -0.014813 3.544789 5 6 0 0.050685 -0.009397 4.269620 6 6 0 -1.174569 -0.003700 3.648710 7 6 0 -1.178598 -0.004960 2.244675 8 1 0 -2.119152 0.012720 1.712762 9 1 0 -2.095442 0.003171 4.216813 10 8 0 0.333155 -0.043812 5.615398 11 6 0 1.746475 0.166113 5.710006 12 8 0 2.304277 -0.054440 4.409428 13 1 0 2.172847 -0.548214 6.412890 14 1 0 1.940355 1.200339 6.017709 15 1 0 2.178523 -0.023838 1.617385 16 8 0 -1.323384 0.207253 -0.516121 17 6 0 -1.338251 -0.313551 -1.849647 18 6 0 0.035455 -1.013007 -2.014362 19 7 0 0.513649 -1.212570 -0.639496 20 6 0 0.025996 -2.470974 -0.059638 21 1 0 0.436540 -3.297024 -0.641792 22 1 0 0.388169 -2.567288 0.962571 23 1 0 -1.068683 -2.561811 -0.045463 24 1 0 -0.022217 -1.958482 -2.551593 25 1 0 0.732964 -0.359785 -2.544189 26 1 0 -2.181189 -1.003155 -1.939235 27 1 0 -1.473227 0.499925 -2.568054 28 1 0 0.635557 0.822565 -0.343118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 C 2.498182 1.408377 0.000000 4 C 3.746213 2.374427 1.372648 0.000000 5 C 4.263127 2.755583 2.415557 1.388263 0.000000 6 C 3.827682 2.437882 2.837866 2.411522 1.373611 7 C 2.530832 1.389568 2.428624 2.741230 2.368873 8 H 2.723144 2.132163 3.399380 3.821691 3.353536 9 H 4.704177 3.421848 3.919884 3.397308 2.146813 10 O 5.618460 4.114275 3.563004 2.258545 1.375533 11 C 5.966190 4.546775 3.577177 2.232224 2.231865 12 O 4.967941 3.698061 2.473959 1.375933 2.258374 13 H 6.785239 5.383755 4.372831 3.064418 3.063903 14 H 6.429560 5.050482 4.091711 2.844274 2.844316 15 H 2.706681 2.177388 1.082623 2.146111 3.400332 16 O 1.441855 2.435863 3.727353 4.804585 4.983806 17 C 2.310948 3.634117 4.791470 5.984078 6.282283 18 C 2.258290 3.667373 4.471762 5.773968 6.363639 19 N 1.460737 2.516730 3.143464 4.411662 5.075567 20 C 2.465898 2.917245 3.536985 4.526098 4.980206 21 H 3.382112 3.950804 4.399159 5.379351 5.922782 22 H 2.760713 2.639493 2.952984 3.728214 4.194434 23 H 2.771933 3.173263 4.096027 4.968161 5.136900 24 H 3.218338 4.506736 5.263901 6.521007 7.094589 25 H 2.676730 4.138045 4.757079 6.119346 6.856842 26 H 3.090786 4.204487 5.444892 6.536020 6.672233 27 H 3.010940 4.371827 5.490450 6.705565 7.023923 28 H 1.099470 2.133390 2.721037 4.021938 4.723515 6 7 8 9 10 6 C 0.000000 7 C 1.404042 0.000000 8 H 2.154160 1.080687 0.000000 9 H 1.082033 2.174855 2.504182 0.000000 10 O 2.478447 3.694412 4.609509 2.802914 0.000000 11 C 3.579144 4.538043 5.562783 4.125106 1.431954 12 O 3.561409 4.101100 5.181046 4.404310 2.310800 13 H 4.375200 5.375995 6.389609 4.831673 2.067578 14 H 4.094462 5.041468 6.035115 4.578657 2.071922 15 H 3.920448 3.415276 4.298888 5.002452 4.403395 16 O 4.172825 2.772723 2.374660 4.799832 6.356311 17 C 5.509513 4.109037 3.661559 6.121730 7.654623 18 C 5.878201 4.541969 4.425596 6.663398 7.696831 19 N 4.764469 3.555344 3.737124 5.645274 6.365711 20 C 4.613095 3.583592 3.729852 5.376795 6.179927 21 H 5.643587 4.666696 4.798947 6.395957 7.053120 22 H 4.028583 3.265590 3.675035 4.833805 5.293369 23 H 4.494670 3.434283 3.289839 5.079405 6.352229 24 H 6.602488 5.306378 5.144656 7.345588 8.395951 25 H 6.489799 5.168481 5.137602 7.337763 8.175485 26 H 5.765182 4.416637 3.791165 6.238347 8.019647 27 H 6.244277 4.848100 4.356601 6.831422 8.398068 28 H 4.460265 3.266900 3.531418 5.377986 6.028762 11 12 13 14 15 11 C 0.000000 12 O 1.432232 0.000000 13 H 1.089083 2.067594 0.000000 14 H 1.096309 2.072071 1.807667 0.000000 15 H 4.119744 2.795041 4.824092 4.573640 0.000000 16 O 6.941929 6.122862 7.797791 7.370831 4.107141 17 C 8.178872 7.246458 8.980667 8.656582 4.946912 18 C 7.998986 6.879788 8.706494 8.546444 4.331372 19 N 6.613380 5.480807 7.275331 7.223296 3.046047 20 C 6.572904 5.568011 7.085166 7.353738 3.665277 21 H 7.352182 6.286304 7.767834 8.175371 4.341905 22 H 5.643989 4.676184 6.080107 6.492975 3.178567 23 H 6.963627 6.124526 7.501493 7.744039 4.444178 24 H 8.711842 7.582464 9.336440 9.341455 5.095732 25 H 8.332797 7.135479 9.074031 8.786233 4.418281 26 H 8.677823 7.831027 9.429877 9.227972 5.711015 27 H 8.888429 7.953748 9.749348 9.265983 5.579203 28 H 6.189134 5.112774 7.062998 6.504255 2.634524 16 17 18 19 20 16 O 0.000000 17 C 1.431694 0.000000 18 C 2.362246 1.550303 0.000000 19 N 2.325040 2.387935 1.469269 0.000000 20 C 3.033498 3.117656 2.438587 1.468885 0.000000 21 H 3.923402 3.675583 2.694727 2.085882 1.090783 22 H 3.579668 3.996051 3.376733 2.101815 1.088741 23 H 2.820302 2.895241 2.737604 2.162661 1.098533 24 H 3.244470 2.220466 1.088975 2.121238 2.544565 25 H 2.943325 2.185053 1.092673 2.098380 3.336154 26 H 2.055765 1.092760 2.217938 2.999221 3.249468 27 H 2.078109 1.093649 2.207183 3.255710 4.167261 28 H 2.060580 2.730623 2.553919 2.060213 3.361448 21 22 23 24 25 21 H 0.000000 22 H 1.763189 0.000000 23 H 1.778158 1.771604 0.000000 24 H 2.376866 3.590043 2.782047 0.000000 25 H 3.512030 4.158043 3.786619 1.768102 0.000000 26 H 3.714525 4.179544 2.693223 2.439014 3.045025 27 H 4.666317 5.033677 3.987649 2.854726 2.367900 28 H 4.135194 3.641035 3.800925 3.611683 2.500431 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716840 3.082435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705434 -0.076315 -0.647634 2 6 0 -0.257607 0.204528 -0.334384 3 6 0 0.675924 -0.826001 -0.558111 4 6 0 1.991546 -0.554303 -0.276185 5 6 0 2.402345 0.681658 0.204356 6 6 0 1.509897 1.702454 0.424176 7 6 0 0.159430 1.441302 0.142450 8 1 0 -0.576994 2.218805 0.287546 9 1 0 1.833943 2.665419 0.796314 10 8 0 3.759436 0.662136 0.427993 11 6 0 4.220414 -0.562272 -0.154087 12 8 0 3.076022 -1.395870 -0.370352 13 1 0 4.903624 -1.056658 0.535049 14 1 0 4.701254 -0.348869 -1.115933 15 1 0 0.366436 -1.795307 -0.927889 16 8 0 -2.500463 1.124254 -0.573403 17 6 0 -3.855221 0.718051 -0.351189 18 6 0 -3.774573 -0.813202 -0.122722 19 7 0 -2.364234 -1.062220 0.205434 20 6 0 -2.093145 -0.908734 1.640905 21 1 0 -2.663659 -1.666718 2.179220 22 1 0 -1.035999 -1.083158 1.834231 23 1 0 -2.356558 0.079355 2.042239 24 1 0 -4.431175 -1.167353 0.670573 25 1 0 -4.027673 -1.347951 -1.041372 26 1 0 -4.237453 1.259154 0.517851 27 1 0 -4.469586 0.971498 -1.219745 28 1 0 -1.777937 -0.459840 -1.675489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605950 0.3201322 0.2965469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.5465621962 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.85D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580138620 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004383 0.000005397 0.000015154 2 6 0.000041324 -0.000003778 -0.000008544 3 6 -0.000031743 0.000000333 -0.000024027 4 6 0.000031239 0.000003248 0.000025477 5 6 0.000021953 0.000005193 0.000038790 6 6 -0.000019103 -0.000001766 -0.000043910 7 6 -0.000016374 0.000001759 0.000031343 8 1 -0.000001439 -0.000001280 0.000001070 9 1 0.000001295 0.000000006 0.000006062 10 8 -0.000072489 -0.000015953 -0.000023906 11 6 0.000117718 0.000045317 0.000045981 12 8 -0.000031712 -0.000007608 -0.000006997 13 1 -0.000019445 -0.000010431 -0.000023737 14 1 -0.000021154 -0.000014056 -0.000021401 15 1 0.000002056 -0.000000542 -0.000001239 16 8 -0.000004274 -0.000001582 -0.000012309 17 6 -0.000006286 -0.000003300 0.000015760 18 6 0.000003575 -0.000000385 0.000001570 19 7 0.000000489 -0.000005125 -0.000006615 20 6 0.000001772 0.000001522 -0.000000924 21 1 0.000000371 -0.000000497 0.000000247 22 1 -0.000000796 0.000000112 0.000000176 23 1 -0.000000386 -0.000000602 0.000000418 24 1 -0.000001056 -0.000000093 -0.000000720 25 1 0.000000013 -0.000000473 0.000000018 26 1 0.000004238 0.000000909 -0.000001023 27 1 -0.000001338 0.000003509 -0.000004661 28 1 -0.000002830 0.000000166 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117718 RMS 0.000021523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063056 RMS 0.000008234 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 1 2 3 4 5 6 7 8 DE= -1.65D-07 DEPred=-1.27D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00203 0.00596 0.00667 0.00782 0.01200 Eigenvalues --- 0.01531 0.02054 0.02095 0.02137 0.02147 Eigenvalues --- 0.02222 0.02253 0.02297 0.02307 0.03495 Eigenvalues --- 0.03672 0.04743 0.05491 0.05658 0.05888 Eigenvalues --- 0.06154 0.06980 0.07622 0.08225 0.08442 Eigenvalues --- 0.08713 0.08973 0.10304 0.11142 0.11391 Eigenvalues --- 0.11623 0.11887 0.12605 0.15931 0.16000 Eigenvalues --- 0.16000 0.16002 0.16020 0.16045 0.16282 Eigenvalues --- 0.19413 0.21685 0.21871 0.23497 0.24580 Eigenvalues --- 0.24832 0.24974 0.26732 0.29257 0.30993 Eigenvalues --- 0.31449 0.32113 0.32534 0.33447 0.33744 Eigenvalues --- 0.33843 0.34080 0.34506 0.34642 0.34720 Eigenvalues --- 0.34883 0.34930 0.34957 0.35420 0.35553 Eigenvalues --- 0.35891 0.36504 0.37749 0.38121 0.39575 Eigenvalues --- 0.41865 0.42408 0.44908 0.47034 0.47511 Eigenvalues --- 0.48883 0.50463 0.51651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.14424018D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.11760 -0.11760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012011 RMS(Int)= 0.00000003 Iteration 2 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 2.84917 -0.00000 -0.00000 -0.00001 -0.00001 2.84915 R2 2.72471 0.00001 -0.00000 0.00002 0.00001 2.72473 R3 2.76039 0.00001 0.00000 0.00002 0.00002 2.76041 R4 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 R5 2.66145 -0.00002 -0.00000 -0.00005 -0.00005 2.66139 R6 2.62590 0.00002 0.00001 0.00005 0.00005 2.62595 R7 2.59393 0.00002 0.00000 0.00004 0.00004 2.59397 R8 2.04586 0.00000 -0.00000 0.00001 0.00001 2.04587 R9 2.62344 0.00001 0.00000 0.00000 0.00000 2.62344 R10 2.60014 -0.00002 -0.00001 -0.00006 -0.00007 2.60007 R11 2.59575 0.00002 -0.00000 0.00004 0.00004 2.59579 R12 2.59938 -0.00002 0.00000 -0.00006 -0.00006 2.59932 R13 2.65325 -0.00002 -0.00000 -0.00005 -0.00005 2.65321 R14 2.04475 0.00000 0.00000 0.00001 0.00001 2.04476 R15 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 R16 2.70600 0.00006 0.00001 0.00021 0.00023 2.70623 R17 2.70653 -0.00001 0.00001 0.00001 0.00002 2.70655 R18 2.05807 -0.00002 -0.00002 -0.00006 -0.00008 2.05799 R19 2.07172 -0.00002 -0.00001 -0.00008 -0.00009 2.07164 R20 2.70551 -0.00001 -0.00000 -0.00002 -0.00002 2.70549 R21 2.92965 0.00000 0.00001 0.00000 0.00001 2.92966 R22 2.06502 -0.00000 -0.00000 -0.00001 -0.00001 2.06501 R23 2.06670 0.00001 0.00000 0.00001 0.00001 2.06671 R24 2.77652 -0.00000 -0.00000 -0.00001 -0.00001 2.77651 R25 2.05786 0.00000 -0.00000 0.00000 0.00000 2.05786 R26 2.06485 -0.00000 0.00000 0.00000 0.00000 2.06485 R27 2.77579 -0.00000 -0.00000 -0.00000 -0.00000 2.77579 R28 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R29 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R30 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A1 1.94303 0.00000 -0.00000 0.00001 0.00001 1.94304 A2 2.02359 0.00000 -0.00000 0.00001 0.00001 2.02360 A3 1.89920 0.00000 0.00000 0.00002 0.00002 1.89922 A4 1.85797 -0.00000 -0.00000 -0.00001 -0.00002 1.85795 A5 1.87782 -0.00000 0.00000 -0.00002 -0.00002 1.87780 A6 1.85540 -0.00000 -0.00000 -0.00001 -0.00002 1.85539 A7 2.05693 0.00000 0.00000 0.00002 0.00002 2.05695 A8 2.12384 -0.00000 -0.00000 -0.00001 -0.00001 2.12383 A9 2.10231 0.00000 0.00000 -0.00001 -0.00001 2.10229 A10 2.04637 0.00001 0.00001 0.00004 0.00005 2.04641 A11 2.11753 -0.00000 -0.00001 -0.00002 -0.00003 2.11749 A12 2.11924 -0.00000 0.00000 -0.00001 -0.00001 2.11923 A13 2.13050 -0.00001 -0.00001 -0.00002 -0.00003 2.13046 A14 2.23993 0.00000 0.00001 0.00001 0.00002 2.23995 A15 1.91240 0.00001 -0.00001 0.00001 0.00001 1.91241 A16 2.12323 -0.00001 -0.00000 -0.00002 -0.00002 2.12320 A17 1.91302 0.00001 -0.00001 0.00003 0.00002 1.91304 A18 2.24660 -0.00000 0.00001 -0.00001 -0.00000 2.24660 A19 2.04270 0.00000 0.00001 0.00004 0.00004 2.04274 A20 2.11980 -0.00001 -0.00000 -0.00006 -0.00006 2.11974 A21 2.12069 0.00000 -0.00000 0.00002 0.00002 2.12070 A22 2.12125 0.00000 -0.00001 -0.00001 -0.00002 2.12122 A23 2.07362 0.00000 0.00001 0.00001 0.00002 2.07364 A24 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08827 A25 1.83760 -0.00001 -0.00004 -0.00002 -0.00006 1.83754 A26 1.87740 -0.00001 -0.00003 -0.00006 -0.00010 1.87730 A27 1.91016 -0.00001 0.00000 -0.00010 -0.00010 1.91006 A28 1.90857 -0.00001 -0.00001 -0.00009 -0.00009 1.90848 A29 1.90984 -0.00000 0.00000 -0.00003 -0.00002 1.90982 A30 1.90844 0.00000 -0.00001 0.00002 0.00001 1.90846 A31 1.94806 0.00002 0.00004 0.00025 0.00029 1.94835 A32 1.83739 0.00001 -0.00003 0.00004 0.00001 1.83740 A33 1.86869 0.00000 -0.00000 0.00001 0.00001 1.86870 A34 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 A35 1.89013 0.00000 -0.00000 0.00002 0.00002 1.89015 A36 1.92043 -0.00000 0.00000 0.00001 0.00001 1.92044 A37 1.97152 -0.00000 -0.00000 -0.00002 -0.00002 1.97149 A38 1.95536 -0.00000 -0.00000 -0.00000 -0.00000 1.95536 A39 1.89689 0.00000 0.00000 -0.00000 -0.00000 1.89688 A40 1.82373 -0.00000 0.00000 -0.00001 -0.00001 1.82373 A41 1.97927 -0.00000 -0.00000 -0.00001 -0.00002 1.97925 A42 1.92563 0.00000 0.00000 0.00001 0.00001 1.92564 A43 1.94008 0.00000 -0.00000 0.00001 0.00001 1.94009 A44 1.90411 0.00000 0.00000 0.00000 0.00001 1.90411 A45 1.88982 -0.00000 -0.00000 0.00000 -0.00000 1.88981 A46 1.76001 -0.00000 -0.00000 0.00000 0.00000 1.76002 A47 2.00089 -0.00000 -0.00000 0.00000 -0.00000 2.00089 A48 1.95812 -0.00000 0.00000 -0.00000 -0.00000 1.95811 A49 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A50 1.91345 0.00000 -0.00000 0.00000 0.00000 1.91345 A51 1.98970 0.00000 -0.00000 0.00000 0.00000 1.98970 A52 1.88483 -0.00000 -0.00000 0.00000 0.00000 1.88483 A53 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A54 1.88815 -0.00000 0.00000 -0.00001 -0.00001 1.88815 D1 -2.98106 -0.00000 -0.00003 -0.00013 -0.00015 -2.98121 D2 0.14511 -0.00000 -0.00003 -0.00015 -0.00017 0.14493 D3 1.17498 0.00000 -0.00002 -0.00013 -0.00015 1.17483 D4 -1.98204 -0.00000 -0.00002 -0.00015 -0.00017 -1.98221 D5 -0.91440 -0.00000 -0.00002 -0.00014 -0.00016 -0.91455 D6 2.21177 -0.00000 -0.00002 -0.00016 -0.00018 2.21159 D7 -2.74838 0.00000 -0.00003 0.00002 -0.00000 -2.74838 D8 -0.52781 0.00000 -0.00003 0.00004 0.00001 -0.52780 D9 1.45534 -0.00000 -0.00003 0.00001 -0.00003 1.45532 D10 2.88521 -0.00000 0.00001 0.00001 0.00002 2.88523 D11 0.77812 -0.00000 0.00001 0.00001 0.00002 0.77814 D12 0.71349 -0.00000 0.00001 -0.00000 0.00001 0.71350 D13 -1.39360 -0.00000 0.00001 0.00000 0.00001 -1.39359 D14 -1.28496 0.00000 0.00001 0.00004 0.00004 -1.28491 D15 2.89113 0.00000 0.00001 0.00004 0.00005 2.89118 D16 3.13507 -0.00000 -0.00002 -0.00003 -0.00005 3.13502 D17 -0.01683 -0.00000 -0.00001 -0.00005 -0.00006 -0.01689 D18 0.00870 -0.00000 -0.00002 -0.00001 -0.00003 0.00868 D19 3.13999 -0.00000 -0.00001 -0.00003 -0.00003 3.13995 D20 -3.13360 0.00000 0.00000 0.00002 0.00002 -3.13358 D21 -0.00337 0.00000 -0.00000 0.00003 0.00003 -0.00334 D22 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D23 3.12240 0.00000 -0.00000 0.00001 0.00001 3.12241 D24 -0.00498 0.00000 0.00002 0.00001 0.00003 -0.00495 D25 3.10466 -0.00000 -0.00006 -0.00010 -0.00016 3.10450 D26 -3.13625 0.00000 0.00001 0.00002 0.00003 -3.13622 D27 -0.02661 -0.00000 -0.00007 -0.00009 -0.00015 -0.02676 D28 0.00012 -0.00000 -0.00000 0.00001 0.00000 0.00012 D29 3.11623 -0.00000 -0.00007 -0.00008 -0.00015 3.11608 D30 -3.11488 0.00000 0.00006 0.00010 0.00016 -3.11472 D31 0.00123 -0.00000 -0.00000 0.00001 0.00001 0.00124 D32 2.99587 -0.00000 -0.00015 0.00007 -0.00008 2.99579 D33 -0.17446 -0.00001 -0.00022 -0.00003 -0.00025 -0.17471 D34 0.00110 -0.00000 -0.00001 -0.00002 -0.00003 0.00106 D35 -3.13871 -0.00000 -0.00001 -0.00002 -0.00003 -3.13874 D36 -3.10972 0.00000 0.00007 0.00008 0.00015 -3.10957 D37 0.03365 0.00000 0.00007 0.00008 0.00015 0.03381 D38 0.17260 0.00000 0.00023 -0.00001 0.00022 0.17282 D39 -2.99680 -0.00000 0.00016 -0.00010 0.00005 -2.99675 D40 0.00277 0.00000 0.00001 0.00002 0.00003 0.00280 D41 -3.12737 -0.00000 0.00002 0.00001 0.00002 -3.12735 D42 -3.14061 0.00000 0.00001 0.00002 0.00003 -3.14058 D43 0.01244 0.00000 0.00001 0.00000 0.00002 0.01245 D44 -0.27857 -0.00000 -0.00036 0.00001 -0.00035 -0.27892 D45 -2.35198 0.00001 -0.00035 0.00013 -0.00022 -2.35219 D46 1.79229 -0.00001 -0.00040 -0.00005 -0.00045 1.79184 D47 0.27928 0.00000 0.00036 0.00001 0.00037 0.27964 D48 2.35289 -0.00002 0.00034 -0.00017 0.00018 2.35307 D49 -1.79167 0.00002 0.00039 0.00014 0.00053 -1.79114 D50 0.11951 -0.00000 0.00004 -0.00005 -0.00001 0.11949 D51 2.22731 -0.00000 0.00003 -0.00007 -0.00003 2.22728 D52 -1.98479 -0.00000 0.00003 -0.00005 -0.00002 -1.98481 D53 0.31942 0.00000 -0.00003 0.00005 0.00002 0.31944 D54 2.43485 0.00000 -0.00003 0.00005 0.00002 2.43487 D55 -1.72504 0.00000 -0.00003 0.00005 0.00001 -1.72502 D56 -1.73354 -0.00000 -0.00003 0.00004 0.00001 -1.73353 D57 0.38189 -0.00000 -0.00003 0.00004 0.00001 0.38190 D58 2.50519 -0.00000 -0.00003 0.00004 0.00000 2.50520 D59 2.40035 0.00000 -0.00003 0.00007 0.00004 2.40038 D60 -1.76741 0.00000 -0.00003 0.00006 0.00003 -1.76738 D61 0.35589 0.00000 -0.00003 0.00006 0.00003 0.35592 D62 -0.61565 -0.00000 0.00002 -0.00004 -0.00002 -0.61567 D63 1.52157 -0.00000 0.00001 -0.00003 -0.00002 1.52155 D64 -2.75683 0.00000 0.00002 -0.00002 -0.00000 -2.75683 D65 -0.61961 0.00000 0.00002 -0.00002 -0.00000 -0.61962 D66 1.44358 0.00000 0.00002 -0.00003 -0.00001 1.44357 D67 -2.70239 0.00000 0.00002 -0.00003 -0.00001 -2.70240 D68 3.10226 0.00000 -0.00000 0.00005 0.00004 3.10230 D69 -1.12881 0.00000 -0.00000 0.00005 0.00005 -1.12876 D70 0.99060 -0.00000 -0.00000 0.00005 0.00004 0.99065 D71 1.10833 0.00000 -0.00000 0.00005 0.00004 1.10837 D72 -3.12274 0.00000 -0.00000 0.00005 0.00005 -3.12269 D73 -1.00333 0.00000 -0.00000 0.00004 0.00004 -1.00328 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-2.572108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4607 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3726 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3883 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3759 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3736 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3755 -DE/DX = 0.0 ! ! R13 R(6,7) 1.404 -DE/DX = 0.0 ! ! R14 R(6,9) 1.082 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,11) 1.432 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.4322 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0963 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4317 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5503 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0928 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0936 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4693 -DE/DX = 0.0 ! ! R25 R(18,24) 1.089 -DE/DX = 0.0 ! ! R26 R(18,25) 1.0927 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4689 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0908 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0887 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.3273 -DE/DX = 0.0 ! ! A2 A(2,1,19) 115.9431 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8162 -DE/DX = 0.0 ! ! A4 A(16,1,19) 106.4538 -DE/DX = 0.0 ! ! A5 A(16,1,28) 107.5911 -DE/DX = 0.0 ! ! A6 A(19,1,28) 106.3069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8535 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6873 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4532 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.2481 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.3254 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.4238 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.0684 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3387 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.5723 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.652 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.608 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.7209 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.038 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4555 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.5064 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5385 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8097 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6487 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.2869 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5672 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.4441 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.3531 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4259 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3458 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.6155 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.2749 -DE/DX = 0.0 ! ! A33 A(1,16,17) 107.0683 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7074 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.2965 -DE/DX = 0.0 ! ! A36 A(16,17,27) 110.0325 -DE/DX = 0.0 ! ! A37 A(18,17,26) 112.9597 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.0341 -DE/DX = 0.0 ! ! A39 A(26,17,27) 108.6835 -DE/DX = 0.0 ! ! A40 A(17,18,19) 104.4923 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.4038 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.3304 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1585 -DE/DX = 0.0 ! ! A44 A(19,18,25) 109.0974 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.2784 -DE/DX = 0.0 ! ! A46 A(1,19,18) 100.8414 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.6424 -DE/DX = 0.0 ! ! A48 A(18,19,20) 112.1918 -DE/DX = 0.0 ! ! A49 A(19,20,21) 108.249 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.6326 -DE/DX = 0.0 ! ! A51 A(19,20,23) 114.0013 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.9925 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.6219 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.1832 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -170.8022 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 8.314 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 67.3215 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -113.5623 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.3911 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 126.7251 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -157.4704 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -30.2413 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 83.3849 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 165.3105 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) 44.5829 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 40.8801 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) -79.8475 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -73.6226 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 165.6498 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.6263 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -0.9644 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.4987 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.908 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.542 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.193 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.4485 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 178.9005 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.2853 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 177.884 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.6939 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.5247 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0068 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.5466 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.4692 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0705 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 171.6505 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -9.996 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 0.0629 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) -179.8349 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1739 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.9283 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.8893 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -171.704 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.1585 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.1851 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.9437 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.7127 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.9607 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -134.7584 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 102.6908 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 16.0013 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 134.8107 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -102.6549 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) 6.8473 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 127.6153 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -113.7199 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 18.3013 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 139.5065 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -98.8373 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -99.3244 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 21.8809 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 143.537 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 137.5298 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -101.2649 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 20.3912 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -35.274 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) 87.1796 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -157.9549 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) -35.5013 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 82.7112 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -154.8353 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 177.7463 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) -64.6761 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) 56.7575 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 63.5024 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -178.92 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) -57.4864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003279 -0.006075 0.006758 2 6 0 0.003588 -0.014945 1.514445 3 6 0 1.248925 -0.014648 2.172215 4 6 0 1.234688 -0.014813 3.544789 5 6 0 0.050685 -0.009397 4.269620 6 6 0 -1.174569 -0.003700 3.648710 7 6 0 -1.178598 -0.004960 2.244675 8 1 0 -2.119152 0.012720 1.712762 9 1 0 -2.095442 0.003171 4.216813 10 8 0 0.333155 -0.043812 5.615398 11 6 0 1.746475 0.166113 5.710006 12 8 0 2.304277 -0.054440 4.409428 13 1 0 2.172847 -0.548214 6.412890 14 1 0 1.940355 1.200339 6.017709 15 1 0 2.178523 -0.023838 1.617385 16 8 0 -1.323384 0.207253 -0.516121 17 6 0 -1.338251 -0.313551 -1.849647 18 6 0 0.035455 -1.013007 -2.014362 19 7 0 0.513649 -1.212570 -0.639496 20 6 0 0.025996 -2.470974 -0.059638 21 1 0 0.436540 -3.297024 -0.641792 22 1 0 0.388169 -2.567288 0.962571 23 1 0 -1.068683 -2.561811 -0.045463 24 1 0 -0.022217 -1.958482 -2.551593 25 1 0 0.732964 -0.359785 -2.544189 26 1 0 -2.181189 -1.003155 -1.939235 27 1 0 -1.473227 0.499925 -2.568054 28 1 0 0.635557 0.822565 -0.343118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 C 2.498182 1.408377 0.000000 4 C 3.746213 2.374427 1.372648 0.000000 5 C 4.263127 2.755583 2.415557 1.388263 0.000000 6 C 3.827682 2.437882 2.837866 2.411522 1.373611 7 C 2.530832 1.389568 2.428624 2.741230 2.368873 8 H 2.723144 2.132163 3.399380 3.821691 3.353536 9 H 4.704177 3.421848 3.919884 3.397308 2.146813 10 O 5.618460 4.114275 3.563004 2.258545 1.375533 11 C 5.966190 4.546775 3.577177 2.232224 2.231865 12 O 4.967941 3.698061 2.473959 1.375933 2.258374 13 H 6.785239 5.383755 4.372831 3.064418 3.063903 14 H 6.429560 5.050482 4.091711 2.844274 2.844316 15 H 2.706681 2.177388 1.082623 2.146111 3.400332 16 O 1.441855 2.435863 3.727353 4.804585 4.983806 17 C 2.310948 3.634117 4.791470 5.984078 6.282283 18 C 2.258290 3.667373 4.471762 5.773968 6.363639 19 N 1.460737 2.516730 3.143464 4.411662 5.075567 20 C 2.465898 2.917245 3.536985 4.526098 4.980206 21 H 3.382112 3.950804 4.399159 5.379351 5.922782 22 H 2.760713 2.639493 2.952984 3.728214 4.194434 23 H 2.771933 3.173263 4.096027 4.968161 5.136900 24 H 3.218338 4.506736 5.263901 6.521007 7.094589 25 H 2.676730 4.138045 4.757079 6.119346 6.856842 26 H 3.090786 4.204487 5.444892 6.536020 6.672233 27 H 3.010940 4.371827 5.490450 6.705565 7.023923 28 H 1.099470 2.133390 2.721037 4.021938 4.723515 6 7 8 9 10 6 C 0.000000 7 C 1.404042 0.000000 8 H 2.154160 1.080687 0.000000 9 H 1.082033 2.174855 2.504182 0.000000 10 O 2.478447 3.694412 4.609509 2.802914 0.000000 11 C 3.579144 4.538043 5.562783 4.125106 1.431954 12 O 3.561409 4.101100 5.181046 4.404310 2.310800 13 H 4.375200 5.375995 6.389609 4.831673 2.067578 14 H 4.094462 5.041468 6.035115 4.578657 2.071922 15 H 3.920448 3.415276 4.298888 5.002452 4.403395 16 O 4.172825 2.772723 2.374660 4.799832 6.356311 17 C 5.509513 4.109037 3.661559 6.121730 7.654623 18 C 5.878201 4.541969 4.425596 6.663398 7.696831 19 N 4.764469 3.555344 3.737124 5.645274 6.365711 20 C 4.613095 3.583592 3.729852 5.376795 6.179927 21 H 5.643587 4.666696 4.798947 6.395957 7.053120 22 H 4.028583 3.265590 3.675035 4.833805 5.293369 23 H 4.494670 3.434283 3.289839 5.079405 6.352229 24 H 6.602488 5.306378 5.144656 7.345588 8.395951 25 H 6.489799 5.168481 5.137602 7.337763 8.175485 26 H 5.765182 4.416637 3.791165 6.238347 8.019647 27 H 6.244277 4.848100 4.356601 6.831422 8.398068 28 H 4.460265 3.266900 3.531418 5.377986 6.028762 11 12 13 14 15 11 C 0.000000 12 O 1.432232 0.000000 13 H 1.089083 2.067594 0.000000 14 H 1.096309 2.072071 1.807667 0.000000 15 H 4.119744 2.795041 4.824092 4.573640 0.000000 16 O 6.941929 6.122862 7.797791 7.370831 4.107141 17 C 8.178872 7.246458 8.980667 8.656582 4.946912 18 C 7.998986 6.879788 8.706494 8.546444 4.331372 19 N 6.613380 5.480807 7.275331 7.223296 3.046047 20 C 6.572904 5.568011 7.085166 7.353738 3.665277 21 H 7.352182 6.286304 7.767834 8.175371 4.341905 22 H 5.643989 4.676184 6.080107 6.492975 3.178567 23 H 6.963627 6.124526 7.501493 7.744039 4.444178 24 H 8.711842 7.582464 9.336440 9.341455 5.095732 25 H 8.332797 7.135479 9.074031 8.786233 4.418281 26 H 8.677823 7.831027 9.429877 9.227972 5.711015 27 H 8.888429 7.953748 9.749348 9.265983 5.579203 28 H 6.189134 5.112774 7.062998 6.504255 2.634524 16 17 18 19 20 16 O 0.000000 17 C 1.431694 0.000000 18 C 2.362246 1.550303 0.000000 19 N 2.325040 2.387935 1.469269 0.000000 20 C 3.033498 3.117656 2.438587 1.468885 0.000000 21 H 3.923402 3.675583 2.694727 2.085882 1.090783 22 H 3.579668 3.996051 3.376733 2.101815 1.088741 23 H 2.820302 2.895241 2.737604 2.162661 1.098533 24 H 3.244470 2.220466 1.088975 2.121238 2.544565 25 H 2.943325 2.185053 1.092673 2.098380 3.336154 26 H 2.055765 1.092760 2.217938 2.999221 3.249468 27 H 2.078109 1.093649 2.207183 3.255710 4.167261 28 H 2.060580 2.730623 2.553919 2.060213 3.361448 21 22 23 24 25 21 H 0.000000 22 H 1.763189 0.000000 23 H 1.778158 1.771604 0.000000 24 H 2.376866 3.590043 2.782047 0.000000 25 H 3.512030 4.158043 3.786619 1.768102 0.000000 26 H 3.714525 4.179544 2.693223 2.439014 3.045025 27 H 4.666317 5.033677 3.987649 2.854726 2.367900 28 H 4.135194 3.641035 3.800925 3.611683 2.500431 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716840 3.082435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705434 -0.076315 -0.647634 2 6 0 -0.257607 0.204528 -0.334384 3 6 0 0.675924 -0.826001 -0.558111 4 6 0 1.991546 -0.554303 -0.276185 5 6 0 2.402345 0.681658 0.204356 6 6 0 1.509897 1.702454 0.424176 7 6 0 0.159430 1.441302 0.142450 8 1 0 -0.576994 2.218805 0.287546 9 1 0 1.833943 2.665419 0.796314 10 8 0 3.759436 0.662136 0.427993 11 6 0 4.220414 -0.562272 -0.154087 12 8 0 3.076022 -1.395870 -0.370352 13 1 0 4.903624 -1.056658 0.535049 14 1 0 4.701254 -0.348869 -1.115933 15 1 0 0.366436 -1.795307 -0.927889 16 8 0 -2.500463 1.124254 -0.573403 17 6 0 -3.855221 0.718051 -0.351189 18 6 0 -3.774573 -0.813202 -0.122722 19 7 0 -2.364234 -1.062220 0.205434 20 6 0 -2.093145 -0.908734 1.640905 21 1 0 -2.663659 -1.666718 2.179220 22 1 0 -1.035999 -1.083158 1.834231 23 1 0 -2.356558 0.079355 2.042239 24 1 0 -4.431175 -1.167353 0.670573 25 1 0 -4.027673 -1.347951 -1.041372 26 1 0 -4.237453 1.259154 0.517851 27 1 0 -4.469586 0.971498 -1.219745 28 1 0 -1.777937 -0.459840 -1.675489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605950 0.3201322 0.2965469 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17286 -19.17278 -19.12474 -14.31459 -10.29494 Alpha occ. eigenvalues -- -10.24992 -10.23663 -10.23564 -10.21751 -10.20100 Alpha occ. eigenvalues -- -10.18621 -10.18384 -10.18092 -10.18060 -10.17255 Alpha occ. eigenvalues -- -1.13385 -1.05101 -1.04220 -0.91428 -0.86983 Alpha occ. eigenvalues -- -0.78940 -0.76158 -0.74306 -0.71203 -0.68027 Alpha occ. eigenvalues -- -0.63909 -0.63220 -0.61097 -0.58766 -0.53107 Alpha occ. eigenvalues -- -0.52882 -0.52481 -0.51498 -0.49751 -0.47755 Alpha occ. eigenvalues -- -0.46977 -0.45389 -0.45066 -0.43775 -0.41518 Alpha occ. eigenvalues -- -0.41169 -0.40468 -0.40042 -0.39519 -0.38492 Alpha occ. eigenvalues -- -0.37403 -0.36819 -0.36280 -0.35389 -0.33397 Alpha occ. eigenvalues -- -0.31851 -0.26714 -0.25205 -0.23941 -0.21705 Alpha virt. eigenvalues -- -0.01966 -0.00366 0.00049 0.00932 0.01903 Alpha virt. eigenvalues -- 0.02160 0.02467 0.03083 0.03622 0.03879 Alpha virt. eigenvalues -- 0.04009 0.05003 0.05330 0.05766 0.06505 Alpha virt. eigenvalues -- 0.06881 0.08026 0.08416 0.08568 0.09470 Alpha virt. eigenvalues -- 0.09938 0.10334 0.11076 0.11898 0.12127 Alpha virt. eigenvalues -- 0.12444 0.13059 0.13520 0.13764 0.14119 Alpha virt. eigenvalues -- 0.14279 0.14846 0.14993 0.15417 0.16273 Alpha virt. eigenvalues -- 0.16769 0.17129 0.17631 0.17826 0.17957 Alpha virt. eigenvalues -- 0.18492 0.18860 0.19615 0.19737 0.20009 Alpha virt. eigenvalues -- 0.20256 0.20828 0.21045 0.21629 0.22075 Alpha virt. eigenvalues -- 0.22358 0.23181 0.23681 0.23901 0.24490 Alpha virt. eigenvalues -- 0.24787 0.24917 0.25464 0.25955 0.26408 Alpha virt. eigenvalues -- 0.26910 0.27377 0.27499 0.28245 0.28332 Alpha virt. eigenvalues -- 0.28992 0.29449 0.29748 0.30164 0.30621 Alpha virt. eigenvalues -- 0.30930 0.31039 0.31580 0.31935 0.32541 Alpha virt. eigenvalues -- 0.33221 0.33578 0.34903 0.35403 0.35845 Alpha virt. eigenvalues -- 0.36809 0.36966 0.37847 0.38858 0.39410 Alpha virt. eigenvalues -- 0.41126 0.42402 0.43001 0.43312 0.44813 Alpha virt. eigenvalues -- 0.45754 0.46253 0.46979 0.48171 0.48760 Alpha virt. eigenvalues -- 0.49609 0.51311 0.51570 0.52217 0.52925 Alpha virt. eigenvalues -- 0.54317 0.54474 0.55359 0.56818 0.57767 Alpha virt. eigenvalues -- 0.58284 0.58480 0.59258 0.60320 0.61055 Alpha virt. eigenvalues -- 0.61201 0.62067 0.62323 0.63612 0.64034 Alpha virt. eigenvalues -- 0.64245 0.65016 0.66213 0.66555 0.66757 Alpha virt. eigenvalues -- 0.67503 0.67667 0.68443 0.68939 0.69572 Alpha virt. eigenvalues -- 0.70076 0.71124 0.71893 0.72368 0.72682 Alpha virt. eigenvalues -- 0.73200 0.74398 0.74618 0.75222 0.76893 Alpha virt. eigenvalues -- 0.78123 0.78697 0.80032 0.80213 0.80628 Alpha virt. eigenvalues -- 0.81881 0.84083 0.84659 0.85413 0.86091 Alpha virt. eigenvalues -- 0.86914 0.87943 0.89009 0.89741 0.91042 Alpha virt. eigenvalues -- 0.93353 0.94098 0.94312 0.95196 0.96530 Alpha virt. eigenvalues -- 0.97619 0.98667 1.00380 1.00564 1.01933 Alpha virt. eigenvalues -- 1.03321 1.03595 1.04827 1.05804 1.07983 Alpha virt. eigenvalues -- 1.09037 1.09857 1.10824 1.11607 1.12666 Alpha virt. eigenvalues -- 1.13243 1.14806 1.15975 1.17013 1.17938 Alpha virt. eigenvalues -- 1.18709 1.19791 1.20145 1.20691 1.21301 Alpha virt. eigenvalues -- 1.21653 1.23488 1.24093 1.24935 1.26525 Alpha virt. eigenvalues -- 1.27170 1.29857 1.29969 1.31231 1.32003 Alpha virt. eigenvalues -- 1.32696 1.33041 1.34792 1.35508 1.36216 Alpha virt. eigenvalues -- 1.37551 1.39271 1.39831 1.42071 1.42690 Alpha virt. eigenvalues -- 1.45828 1.46255 1.46449 1.48017 1.50210 Alpha virt. eigenvalues -- 1.52388 1.52859 1.54669 1.55902 1.57283 Alpha virt. eigenvalues -- 1.59784 1.60419 1.61250 1.63324 1.65160 Alpha virt. eigenvalues -- 1.66754 1.67976 1.71271 1.72304 1.73528 Alpha virt. eigenvalues -- 1.74847 1.75671 1.76262 1.77706 1.80127 Alpha virt. eigenvalues -- 1.80997 1.81538 1.83446 1.84624 1.86855 Alpha virt. eigenvalues -- 1.87221 1.87938 1.88701 1.91665 1.93871 Alpha virt. eigenvalues -- 1.94915 1.97788 1.98597 1.98892 2.00488 Alpha virt. eigenvalues -- 2.02338 2.04666 2.05891 2.11047 2.13532 Alpha virt. eigenvalues -- 2.14013 2.19756 2.20094 2.20445 2.22122 Alpha virt. eigenvalues -- 2.22863 2.24318 2.25041 2.26420 2.29680 Alpha virt. eigenvalues -- 2.30784 2.32610 2.32809 2.34284 2.36663 Alpha virt. eigenvalues -- 2.38097 2.39140 2.40648 2.41047 2.41913 Alpha virt. eigenvalues -- 2.44178 2.47022 2.48105 2.51048 2.51226 Alpha virt. eigenvalues -- 2.53135 2.56330 2.57262 2.61642 2.62279 Alpha virt. eigenvalues -- 2.64294 2.64324 2.67896 2.69971 2.73121 Alpha virt. eigenvalues -- 2.74332 2.76142 2.78485 2.79848 2.81497 Alpha virt. eigenvalues -- 2.82544 2.87051 2.87867 2.90604 2.90679 Alpha virt. eigenvalues -- 2.91664 2.93104 2.94951 2.97215 3.00515 Alpha virt. eigenvalues -- 3.01723 3.05978 3.08126 3.09778 3.12963 Alpha virt. eigenvalues -- 3.13452 3.17793 3.19355 3.19930 3.21952 Alpha virt. eigenvalues -- 3.24499 3.25581 3.26704 3.28290 3.30543 Alpha virt. eigenvalues -- 3.31201 3.31911 3.33141 3.34657 3.35523 Alpha virt. eigenvalues -- 3.36446 3.37884 3.39535 3.40732 3.41192 Alpha virt. eigenvalues -- 3.42127 3.42892 3.43739 3.46261 3.47657 Alpha virt. eigenvalues -- 3.49026 3.50047 3.50922 3.53117 3.54387 Alpha virt. eigenvalues -- 3.55316 3.56268 3.56897 3.58995 3.59693 Alpha virt. eigenvalues -- 3.61047 3.63076 3.63418 3.65265 3.65759 Alpha virt. eigenvalues -- 3.67487 3.68113 3.68502 3.70540 3.72356 Alpha virt. eigenvalues -- 3.73474 3.74322 3.76520 3.77592 3.79055 Alpha virt. eigenvalues -- 3.81266 3.82390 3.83870 3.85882 3.87960 Alpha virt. eigenvalues -- 3.89412 3.91888 3.94148 3.95151 4.00648 Alpha virt. eigenvalues -- 4.01104 4.03156 4.07323 4.09785 4.12875 Alpha virt. eigenvalues -- 4.15726 4.18122 4.19407 4.21103 4.22061 Alpha virt. eigenvalues -- 4.24757 4.27266 4.32212 4.37493 4.43296 Alpha virt. eigenvalues -- 4.47157 4.50843 4.66016 4.78630 4.81110 Alpha virt. eigenvalues -- 4.92058 5.02907 5.04811 5.07057 5.14716 Alpha virt. eigenvalues -- 5.25384 5.28479 5.32917 5.36526 5.41792 Alpha virt. eigenvalues -- 5.44374 5.55064 5.57496 5.63086 5.68884 Alpha virt. eigenvalues -- 5.74397 5.94265 6.95941 6.97124 7.00845 Alpha virt. eigenvalues -- 7.06474 7.08798 7.10351 7.12168 7.13611 Alpha virt. eigenvalues -- 7.16223 7.28014 7.32017 7.35044 7.45115 Alpha virt. eigenvalues -- 7.53005 7.54150 23.69665 23.90716 23.92503 Alpha virt. eigenvalues -- 23.96910 24.03860 24.05983 24.08078 24.12486 Alpha virt. eigenvalues -- 24.14986 24.24072 24.27884 35.60980 50.01998 Alpha virt. eigenvalues -- 50.05966 50.09982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.477467 -2.279326 -1.536943 0.574971 -0.334058 0.682916 2 C -2.279326 10.637760 1.895625 -1.438083 -2.084407 0.808414 3 C -1.536943 1.895625 8.360134 0.717531 -0.969470 -1.007865 4 C 0.574971 -1.438083 0.717531 8.172881 -0.219577 -1.449799 5 C -0.334058 -2.084407 -0.969470 -0.219577 9.909532 -2.212176 6 C 0.682916 0.808414 -1.007865 -1.449799 -2.212176 12.768791 7 C -0.034591 -1.637874 -1.254682 -0.949867 1.158485 -2.849052 8 H 0.006112 -0.049778 0.005707 0.000920 0.024780 -0.118328 9 H 0.007052 0.058381 -0.005908 -0.023586 -0.113263 0.550307 10 O -0.002930 -0.084339 0.109452 0.318905 0.373520 -0.933795 11 C 0.024660 -0.066683 0.033836 -0.039074 -0.133156 -0.190713 12 O 0.035364 -0.077962 -0.398045 0.128143 0.178139 0.059482 13 H -0.000778 -0.008519 0.019752 0.029763 -0.015122 -0.032776 14 H 0.000906 0.012741 -0.017737 -0.021331 0.013298 0.052277 15 H -0.036001 -0.020150 0.422231 -0.047795 -0.003615 -0.021095 16 O 0.152471 -0.077774 0.043548 0.012641 0.017849 0.094772 17 C -0.515485 0.023805 -0.127882 -0.037830 0.029615 0.022193 18 C 0.199562 -0.102368 0.092980 0.058492 -0.011093 -0.003630 19 N 0.082342 0.023902 0.161735 0.021366 0.005511 0.021279 20 C -0.075607 -0.000090 -0.049539 -0.017531 -0.005520 0.019956 21 H 0.011683 0.001255 0.006603 0.001718 -0.000316 -0.000074 22 H -0.005017 -0.000094 0.015761 0.011041 0.008412 -0.008792 23 H -0.031086 -0.021084 -0.016097 -0.007587 -0.000464 0.008616 24 H 0.007922 0.013470 -0.003269 -0.000754 0.000311 -0.000759 25 H 0.054942 -0.011088 0.009240 0.002173 0.000225 -0.000922 26 H 0.024932 0.008484 0.008094 -0.000046 -0.000538 -0.004575 27 H -0.001904 -0.015837 -0.009974 -0.000074 0.000365 0.002077 28 H 0.559660 -0.133153 -0.084042 -0.000031 -0.003460 0.019723 7 8 9 10 11 12 1 C -0.034591 0.006112 0.007052 -0.002930 0.024660 0.035364 2 C -1.637874 -0.049778 0.058381 -0.084339 -0.066683 -0.077962 3 C -1.254682 0.005707 -0.005908 0.109452 0.033836 -0.398045 4 C -0.949867 0.000920 -0.023586 0.318905 -0.039074 0.128143 5 C 1.158485 0.024780 -0.113263 0.373520 -0.133156 0.178139 6 C -2.849052 -0.118328 0.550307 -0.933795 -0.190713 0.059482 7 C 11.450641 0.485759 -0.129883 0.100267 0.101854 0.028183 8 H 0.485759 0.543725 -0.004684 -0.000470 0.000539 0.000198 9 H -0.129883 -0.004684 0.566124 -0.001035 -0.001536 0.000020 10 O 0.100267 -0.000470 -0.001035 8.457059 0.268353 -0.027234 11 C 0.101854 0.000539 -0.001536 0.268353 4.734175 0.220189 12 O 0.028183 0.000198 0.000020 -0.027234 0.220189 8.429883 13 H 0.003884 -0.000001 -0.000002 -0.040704 0.430140 -0.044553 14 H -0.007372 -0.000001 -0.000008 -0.066961 0.421407 -0.062761 15 H 0.044523 -0.000365 0.000106 -0.000014 0.002937 -0.002083 16 O -0.061894 -0.004281 0.000063 0.000021 0.000030 -0.000013 17 C 0.239557 -0.003776 0.000115 -0.000022 0.000296 0.000022 18 C -0.220630 0.001343 -0.000056 0.000032 -0.000166 0.000216 19 N -0.183102 0.000527 0.000090 -0.000107 -0.001157 0.000141 20 C 0.029173 -0.002779 0.000224 -0.000193 0.000801 -0.000473 21 H -0.005328 -0.000020 -0.000000 -0.000001 -0.000034 -0.000002 22 H -0.007700 0.000054 -0.000008 0.000003 0.000422 -0.000036 23 H 0.025166 -0.000421 0.000007 0.000004 -0.000059 -0.000002 24 H 0.004016 -0.000005 0.000000 -0.000000 0.000001 0.000000 25 H -0.004877 0.000008 -0.000000 -0.000000 0.000004 0.000001 26 H -0.013647 0.000307 -0.000001 -0.000000 -0.000007 0.000000 27 H 0.019294 -0.000123 0.000000 -0.000000 0.000005 -0.000000 28 H 0.058565 -0.000279 0.000031 -0.000033 0.000010 -0.000082 13 14 15 16 17 18 1 C -0.000778 0.000906 -0.036001 0.152471 -0.515485 0.199562 2 C -0.008519 0.012741 -0.020150 -0.077774 0.023805 -0.102368 3 C 0.019752 -0.017737 0.422231 0.043548 -0.127882 0.092980 4 C 0.029763 -0.021331 -0.047795 0.012641 -0.037830 0.058492 5 C -0.015122 0.013298 -0.003615 0.017849 0.029615 -0.011093 6 C -0.032776 0.052277 -0.021095 0.094772 0.022193 -0.003630 7 C 0.003884 -0.007372 0.044523 -0.061894 0.239557 -0.220630 8 H -0.000001 -0.000001 -0.000365 -0.004281 -0.003776 0.001343 9 H -0.000002 -0.000008 0.000106 0.000063 0.000115 -0.000056 10 O -0.040704 -0.066961 -0.000014 0.000021 -0.000022 0.000032 11 C 0.430140 0.421407 0.002937 0.000030 0.000296 -0.000166 12 O -0.044553 -0.062761 -0.002083 -0.000013 0.000022 0.000216 13 H 0.596071 -0.063919 -0.000031 0.000000 0.000007 0.000002 14 H -0.063919 0.621960 0.000041 -0.000000 -0.000013 -0.000005 15 H -0.000031 0.000041 0.545406 0.000549 0.000209 -0.001160 16 O 0.000000 -0.000000 0.000549 8.303847 0.204655 -0.078370 17 C 0.000007 -0.000013 0.000209 0.204655 5.322961 -0.131496 18 C 0.000002 -0.000005 -0.001160 -0.078370 -0.131496 5.500187 19 N 0.000001 -0.000003 0.003813 -0.046458 0.027712 0.267414 20 C -0.000032 0.000018 0.000848 0.004975 0.031952 -0.139398 21 H -0.000000 0.000000 -0.000022 -0.001159 -0.004862 0.000156 22 H 0.000000 -0.000000 0.000088 -0.000801 -0.004885 0.006949 23 H 0.000000 -0.000000 0.000042 0.007964 0.029125 -0.014901 24 H 0.000000 -0.000000 0.000017 0.007623 -0.041841 0.424623 25 H 0.000000 -0.000000 -0.000026 -0.012922 -0.090750 0.446712 26 H -0.000000 0.000000 -0.000005 -0.070251 0.404587 -0.018002 27 H 0.000000 -0.000000 0.000009 -0.048343 0.471200 -0.076962 28 H -0.000000 0.000002 0.003374 -0.056310 0.010111 -0.028228 19 20 21 22 23 24 1 C 0.082342 -0.075607 0.011683 -0.005017 -0.031086 0.007922 2 C 0.023902 -0.000090 0.001255 -0.000094 -0.021084 0.013470 3 C 0.161735 -0.049539 0.006603 0.015761 -0.016097 -0.003269 4 C 0.021366 -0.017531 0.001718 0.011041 -0.007587 -0.000754 5 C 0.005511 -0.005520 -0.000316 0.008412 -0.000464 0.000311 6 C 0.021279 0.019956 -0.000074 -0.008792 0.008616 -0.000759 7 C -0.183102 0.029173 -0.005328 -0.007700 0.025166 0.004016 8 H 0.000527 -0.002779 -0.000020 0.000054 -0.000421 -0.000005 9 H 0.000090 0.000224 -0.000000 -0.000008 0.000007 0.000000 10 O -0.000107 -0.000193 -0.000001 0.000003 0.000004 -0.000000 11 C -0.001157 0.000801 -0.000034 0.000422 -0.000059 0.000001 12 O 0.000141 -0.000473 -0.000002 -0.000036 -0.000002 0.000000 13 H 0.000001 -0.000032 -0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000018 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.003813 0.000848 -0.000022 0.000088 0.000042 0.000017 16 O -0.046458 0.004975 -0.001159 -0.000801 0.007964 0.007623 17 C 0.027712 0.031952 -0.004862 -0.004885 0.029125 -0.041841 18 C 0.267414 -0.139398 0.000156 0.006949 -0.014901 0.424623 19 N 6.736294 0.271568 -0.055013 -0.054395 -0.018061 -0.052907 20 C 0.271568 5.004016 0.408770 0.415628 0.406516 -0.004885 21 H -0.055013 0.408770 0.577559 -0.021118 -0.041773 0.002642 22 H -0.054395 0.415628 -0.021118 0.540760 -0.037980 0.000711 23 H -0.018061 0.406516 -0.041773 -0.037980 0.587828 -0.000089 24 H -0.052907 -0.004885 0.002642 0.000711 -0.000089 0.586490 25 H -0.067205 0.006113 0.000927 -0.000321 -0.001375 -0.039374 26 H 0.009342 -0.009472 0.000400 -0.000145 -0.000673 -0.010200 27 H -0.003124 0.003709 -0.000086 0.000068 -0.000206 0.005774 28 H -0.099454 0.017770 -0.000214 0.000520 -0.001176 0.000193 25 26 27 28 1 C 0.054942 0.024932 -0.001904 0.559660 2 C -0.011088 0.008484 -0.015837 -0.133153 3 C 0.009240 0.008094 -0.009974 -0.084042 4 C 0.002173 -0.000046 -0.000074 -0.000031 5 C 0.000225 -0.000538 0.000365 -0.003460 6 C -0.000922 -0.004575 0.002077 0.019723 7 C -0.004877 -0.013647 0.019294 0.058565 8 H 0.000008 0.000307 -0.000123 -0.000279 9 H -0.000000 -0.000001 0.000000 0.000031 10 O -0.000000 -0.000000 -0.000000 -0.000033 11 C 0.000004 -0.000007 0.000005 0.000010 12 O 0.000001 0.000000 -0.000000 -0.000082 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000002 15 H -0.000026 -0.000005 0.000009 0.003374 16 O -0.012922 -0.070251 -0.048343 -0.056310 17 C -0.090750 0.404587 0.471200 0.010111 18 C 0.446712 -0.018002 -0.076962 -0.028228 19 N -0.067205 0.009342 -0.003124 -0.099454 20 C 0.006113 -0.009472 0.003709 0.017770 21 H 0.000927 0.000400 -0.000086 -0.000214 22 H -0.000321 -0.000145 0.000068 0.000520 23 H -0.001375 -0.000673 -0.000206 -0.001176 24 H -0.039374 -0.010200 0.005774 0.000193 25 H 0.601124 0.007096 -0.009947 0.003303 26 H 0.007096 0.620123 -0.057249 -0.001849 27 H -0.009947 -0.057249 0.618785 0.004448 28 H 0.003303 -0.001849 0.004448 0.633394 Mulliken charges: 1 1 C -0.049238 2 C 0.624773 3 C -0.420777 4 C 0.202420 5 C 0.386192 6 C -0.276448 7 C -0.388865 8 H 0.115330 9 H 0.097450 10 O -0.469778 11 C 0.192923 12 O -0.466734 13 H 0.126815 14 H 0.117462 15 H 0.108174 16 O -0.392434 17 C 0.140721 18 C -0.172202 19 N -0.052049 20 C -0.316518 21 H 0.118311 22 H 0.140876 23 H 0.127768 24 H 0.100291 25 H 0.106938 26 H 0.103292 27 H 0.098095 28 H 0.097208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047970 2 C 0.624773 3 C -0.312604 4 C 0.202420 5 C 0.386192 6 C -0.178998 7 C -0.273535 10 O -0.469778 11 C 0.437200 12 O -0.466734 16 O -0.392434 17 C 0.342109 18 C 0.035027 19 N -0.052049 20 C 0.070437 Electronic spatial extent (au): = 3710.8814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4935 Y= -0.6041 Z= 0.3482 Tot= 0.8542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4566 YY= -92.0950 ZZ= -88.1140 XY= -0.1580 XZ= -2.4555 YZ= 1.2570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7653 YY= -7.8732 ZZ= -3.8921 XY= -0.1580 XZ= -2.4555 YZ= 1.2570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3602 YYY= 10.9449 ZZZ= -1.9301 XYY= 5.3428 XXY= -21.1524 XXZ= -5.2391 XZZ= -2.4262 YZZ= -5.8994 YYZ= 6.8982 XYZ= -4.2026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3422.8085 YYYY= -640.2309 ZZZZ= -344.0892 XXXY= -105.0283 XXXZ= -31.4398 YYYX= 1.9074 YYYZ= 14.2146 ZZZX= 4.9844 ZZZY= -2.3392 XXYY= -790.8162 XXZZ= -687.3652 YYZZ= -162.2970 XXYZ= -16.9612 YYXZ= 3.1478 ZZXY= 0.8779 N-N= 1.010546562196D+03 E-N=-3.673024085149D+03 KE= 7.047890353103D+02 B after Tr= -0.002198 0.003693 -0.005805 Rot= 1.000000 0.000138 0.000150 0.000011 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,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 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,6,A8,7,D7,0 C,10,B10,5,A9,6,D8,0 O,4,B11,5,A10,6,D9,0 H,11,B12,12,A11,4,D10,0 H,11,B13,12,A12,4,D11,0 H,3,B14,4,A13,5,D12,0 O,1,B15,2,A14,3,D13,0 C,16,B16,1,A15,2,D14,0 C,17,B17,16,A16,1,D15,0 N,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,20,B21,19,A20,18,D19,0 H,20,B22,19,A21,18,D20,0 H,18,B23,17,A22,16,D21,0 H,18,B24,17,A23,16,D22,0 H,17,B25,16,A24,1,D23,0 H,17,B26,16,A25,1,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.50771354 B2=1.40837684 B3=1.37264828 B4=1.38826253 B5=1.37361093 B6=1.4040416 B7=1.08068724 B8=1.08203258 B9=1.37553334 B10=1.43195401 B11=1.37593309 B12=1.08908324 B13=1.09630931 B14=1.08262312 B15=1.44185503 B16=1.43169397 B17=1.55030251 B18=1.46926882 B19=1.46888528 B20=1.09078342 B21=1.08874074 B22=1.0985331 B23=1.08897467 B24=1.09267322 B25=1.09276 B26=1.09364948 B27=1.09946953 A1=117.85351496 A2=117.24809483 A3=122.06839767 A4=121.65202174 A5=117.03801253 A6=119.64865815 A7=121.45552759 A8=128.72087288 A9=105.28693073 A10=109.57228975 A11=109.42588259 A12=109.34576871 A13=121.4237749 A14=111.32734755 A15=107.06827227 A16=104.70743355 A17=104.49230799 A18=112.19179368 A19=108.24896996 A20=109.63261013 A21=114.00132369 A22=113.4037799 A23=110.33038485 A24=108.29645258 A25=110.03249007 A26=108.81620019 D1=179.62631822 D2=-0.2852699 D3=0.00684222 D4=0.06289441 D5=-179.18511965 D6=-179.8349414 D7=-178.17387664 D8=-171.70398396 D9=-178.46920701 D10=134.8107119 D11=-102.65492033 D12=-179.69391132 D13=-170.80223954 D14=-157.47037866 D15=6.84734353 D16=18.30127128 D17=87.17958648 D18=63.50240947 D19=-178.91995026 D20=-57.48640961 D21=139.50651425 D22=-98.83734548 D23=127.61530051 D24=-113.71987622 D25=-52.39106635 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\02- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H13O3N piperonal O-NMe acetal\\0,1\C,0.0032790537,-0.006074818,0.0067576939\C,0.0035878451,- 0.0149453049,1.51444511\C,1.2489249183,-0.0146475441,2.1722146741\C,1. 2346876755,-0.0148126041,3.5447891118\C,0.0506845048,-0.0093965308,4.2 696201285\C,-1.1745688165,-0.0037000102,3.6487104371\C,-1.1785983187,- 0.0049602496,2.2446751829\H,-2.1191515812,0.0127195322,1.7127617582\H, -2.0954417327,0.0031711994,4.2168128556\O,0.3331549212,-0.0438120882,5 .6153979667\C,1.7464747805,0.1661131867,5.7100058084\O,2.304276896,-0. 0544404803,4.4094279898\H,2.1728467682,-0.5482142479,6.412889542\H,1.9 403553861,1.2003390441,6.0177090682\H,2.1785229683,-0.0238376977,1.617 385135\O,-1.3233839144,0.2072531805,-0.5161213078\C,-1.3382505204,-0.3 135506918,-1.8496466842\C,0.0354552179,-1.013007136,-2.0143618997\N,0. 5136494947,-1.2125697933,-0.6394961445\C,0.0259961217,-2.4709744957,-0 .059637738\H,0.4365400609,-3.297024416,-0.6417920771\H,0.3881689371,-2 .5672883204,0.9625710976\H,-1.0686832145,-2.561810537,-0.0454627251\H, -0.0222174865,-1.9584819552,-2.5515928257\H,0.7329641743,-0.3597852458 ,-2.5441893945\H,-2.1811885314,-1.0031548147,-1.9392351166\H,-1.473226 6575,0.4999245406,-2.5680537186\H,0.6355572809,0.8225652305,-0.3431182 248\\Version=ES64L-G16RevC.01\State=1-A\HF=-707.5801386\RMSD=3.491e-09 \RMSF=2.152e-05\Dipole=0.1341323,-0.2312721,-0.2036295\Quadrupole=-3.9 542074,-3.1171988,7.0714062,2.4793944,3.5105459,2.7649629\PG=C01 [X(C1 1H13N1O3)]\\@ The archive entry for this job was punched. HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 2 hours 20 minutes 25.6 seconds. Elapsed time: 0 days 2 hours 21 minutes 0.1 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 13:04:53 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" -------------------------------- C11H13O3N piperonal O-NMe acetal -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0032790537,-0.006074818,0.0067576939 C,0,0.0035878451,-0.0149453049,1.51444511 C,0,1.2489249183,-0.0146475441,2.1722146741 C,0,1.2346876755,-0.0148126041,3.5447891118 C,0,0.0506845048,-0.0093965308,4.2696201285 C,0,-1.1745688165,-0.0037000102,3.6487104371 C,0,-1.1785983187,-0.0049602496,2.2446751829 H,0,-2.1191515812,0.0127195322,1.7127617582 H,0,-2.0954417327,0.0031711994,4.2168128556 O,0,0.3331549212,-0.0438120882,5.6153979667 C,0,1.7464747805,0.1661131867,5.7100058084 O,0,2.304276896,-0.0544404803,4.4094279898 H,0,2.1728467682,-0.5482142479,6.412889542 H,0,1.9403553861,1.2003390441,6.0177090682 H,0,2.1785229683,-0.0238376977,1.617385135 O,0,-1.3233839144,0.2072531805,-0.5161213078 C,0,-1.3382505204,-0.3135506918,-1.8496466842 C,0,0.0354552179,-1.013007136,-2.0143618997 N,0,0.5136494947,-1.2125697933,-0.6394961445 C,0,0.0259961217,-2.4709744957,-0.059637738 H,0,0.4365400609,-3.297024416,-0.6417920771 H,0,0.3881689371,-2.5672883204,0.9625710976 H,0,-1.0686832145,-2.561810537,-0.0454627251 H,0,-0.0222174865,-1.9584819552,-2.5515928257 H,0,0.7329641743,-0.3597852458,-2.5441893945 H,0,-2.1811885314,-1.0031548147,-1.9392351166 H,0,-1.4732266575,0.4999245406,-2.5680537186 H,0,0.6355572809,0.8225652305,-0.3431182248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4607 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4084 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3726 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0826 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.3759 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3736 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3755 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.404 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.082 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.432 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4322 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4317 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5503 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0928 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4693 calculate D2E/DX2 analytically ! ! R25 R(18,24) 1.089 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.0927 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4689 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0908 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.0887 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.3273 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 115.9431 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.8162 calculate D2E/DX2 analytically ! ! A4 A(16,1,19) 106.4538 calculate D2E/DX2 analytically ! ! A5 A(16,1,28) 107.5911 calculate D2E/DX2 analytically ! ! A6 A(19,1,28) 106.3069 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8535 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6873 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.4532 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.2481 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 121.3254 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.4238 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.0684 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 128.3387 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 109.5723 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.652 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 109.608 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 128.7209 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.038 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.4555 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.5064 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.5385 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.8097 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6487 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 105.2869 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 107.5672 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 109.4441 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 109.3531 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 109.4259 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.3458 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 111.6155 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 105.2749 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 107.0683 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 104.7074 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 108.2965 calculate D2E/DX2 analytically ! ! A36 A(16,17,27) 110.0325 calculate D2E/DX2 analytically ! ! A37 A(18,17,26) 112.9597 calculate D2E/DX2 analytically ! ! A38 A(18,17,27) 112.0341 calculate D2E/DX2 analytically ! ! A39 A(26,17,27) 108.6835 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 104.4923 calculate D2E/DX2 analytically ! ! A41 A(17,18,24) 113.4038 calculate D2E/DX2 analytically ! ! A42 A(17,18,25) 110.3304 calculate D2E/DX2 analytically ! ! A43 A(19,18,24) 111.1585 calculate D2E/DX2 analytically ! ! A44 A(19,18,25) 109.0974 calculate D2E/DX2 analytically ! ! A45 A(24,18,25) 108.2784 calculate D2E/DX2 analytically ! ! A46 A(1,19,18) 100.8414 calculate D2E/DX2 analytically ! ! A47 A(1,19,20) 114.6424 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 112.1918 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 108.249 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 109.6326 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 114.0013 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 107.9925 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 108.6219 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 108.1832 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -170.8022 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 8.314 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 67.3215 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -113.5623 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -52.3911 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) 126.7251 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -157.4704 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,17) -30.2413 calculate D2E/DX2 analytically ! ! D9 D(28,1,16,17) 83.3849 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,18) 165.3105 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,20) 44.5829 calculate D2E/DX2 analytically ! ! D12 D(16,1,19,18) 40.8801 calculate D2E/DX2 analytically ! ! D13 D(16,1,19,20) -79.8475 calculate D2E/DX2 analytically ! ! D14 D(28,1,19,18) -73.6226 calculate D2E/DX2 analytically ! ! D15 D(28,1,19,20) 165.6498 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.6263 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) -0.9644 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.4987 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,15) 179.908 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -179.542 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.193 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.4485 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 178.9005 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.2853 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) 177.884 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -179.6939 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,12) -1.5247 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0068 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 178.5466 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,6) -178.4692 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,10) 0.0705 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,11) 171.6505 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,11) -9.996 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 0.0629 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) -179.8349 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,7) -178.1739 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,9) 1.9283 calculate D2E/DX2 analytically ! ! D38 D(4,5,10,11) 9.8893 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -171.704 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.1585 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.1851 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -179.9437 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.7127 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -15.9607 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -134.7584 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 102.6908 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,4) 16.0013 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,4) 134.8107 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,4) -102.6549 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,18) 6.8473 calculate D2E/DX2 analytically ! ! D51 D(1,16,17,26) 127.6153 calculate D2E/DX2 analytically ! ! D52 D(1,16,17,27) -113.7199 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 18.3013 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,24) 139.5065 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,25) -98.8373 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,19) -99.3244 calculate D2E/DX2 analytically ! ! D57 D(26,17,18,24) 21.8809 calculate D2E/DX2 analytically ! ! D58 D(26,17,18,25) 143.537 calculate D2E/DX2 analytically ! ! D59 D(27,17,18,19) 137.5298 calculate D2E/DX2 analytically ! ! D60 D(27,17,18,24) -101.2649 calculate D2E/DX2 analytically ! ! D61 D(27,17,18,25) 20.3912 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,1) -35.274 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) 87.1796 calculate D2E/DX2 analytically ! ! D64 D(24,18,19,1) -157.9549 calculate D2E/DX2 analytically ! ! D65 D(24,18,19,20) -35.5013 calculate D2E/DX2 analytically ! ! D66 D(25,18,19,1) 82.7112 calculate D2E/DX2 analytically ! ! D67 D(25,18,19,20) -154.8353 calculate D2E/DX2 analytically ! ! D68 D(1,19,20,21) 177.7463 calculate D2E/DX2 analytically ! ! D69 D(1,19,20,22) -64.6761 calculate D2E/DX2 analytically ! ! D70 D(1,19,20,23) 56.7575 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) 63.5024 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,22) -178.92 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,23) -57.4864 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003279 -0.006075 0.006758 2 6 0 0.003588 -0.014945 1.514445 3 6 0 1.248925 -0.014648 2.172215 4 6 0 1.234688 -0.014813 3.544789 5 6 0 0.050685 -0.009397 4.269620 6 6 0 -1.174569 -0.003700 3.648710 7 6 0 -1.178598 -0.004960 2.244675 8 1 0 -2.119152 0.012720 1.712762 9 1 0 -2.095442 0.003171 4.216813 10 8 0 0.333155 -0.043812 5.615398 11 6 0 1.746475 0.166113 5.710006 12 8 0 2.304277 -0.054440 4.409428 13 1 0 2.172847 -0.548214 6.412890 14 1 0 1.940355 1.200339 6.017709 15 1 0 2.178523 -0.023838 1.617385 16 8 0 -1.323384 0.207253 -0.516121 17 6 0 -1.338251 -0.313551 -1.849647 18 6 0 0.035455 -1.013007 -2.014362 19 7 0 0.513649 -1.212570 -0.639496 20 6 0 0.025996 -2.470974 -0.059638 21 1 0 0.436540 -3.297024 -0.641792 22 1 0 0.388169 -2.567288 0.962571 23 1 0 -1.068683 -2.561811 -0.045463 24 1 0 -0.022217 -1.958482 -2.551593 25 1 0 0.732964 -0.359785 -2.544189 26 1 0 -2.181189 -1.003155 -1.939235 27 1 0 -1.473227 0.499925 -2.568054 28 1 0 0.635557 0.822565 -0.343118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 C 2.498182 1.408377 0.000000 4 C 3.746213 2.374427 1.372648 0.000000 5 C 4.263127 2.755583 2.415557 1.388263 0.000000 6 C 3.827682 2.437882 2.837866 2.411522 1.373611 7 C 2.530832 1.389568 2.428624 2.741230 2.368873 8 H 2.723144 2.132163 3.399380 3.821691 3.353536 9 H 4.704177 3.421848 3.919884 3.397308 2.146813 10 O 5.618460 4.114275 3.563004 2.258545 1.375533 11 C 5.966190 4.546775 3.577177 2.232224 2.231865 12 O 4.967941 3.698061 2.473959 1.375933 2.258374 13 H 6.785239 5.383755 4.372831 3.064418 3.063903 14 H 6.429560 5.050482 4.091711 2.844274 2.844316 15 H 2.706681 2.177388 1.082623 2.146111 3.400332 16 O 1.441855 2.435863 3.727353 4.804585 4.983806 17 C 2.310948 3.634117 4.791470 5.984078 6.282283 18 C 2.258290 3.667373 4.471762 5.773968 6.363639 19 N 1.460737 2.516730 3.143464 4.411662 5.075567 20 C 2.465898 2.917245 3.536985 4.526098 4.980206 21 H 3.382112 3.950804 4.399159 5.379351 5.922782 22 H 2.760713 2.639493 2.952984 3.728214 4.194434 23 H 2.771933 3.173263 4.096027 4.968161 5.136900 24 H 3.218338 4.506736 5.263901 6.521007 7.094589 25 H 2.676730 4.138045 4.757079 6.119346 6.856842 26 H 3.090786 4.204487 5.444892 6.536020 6.672233 27 H 3.010940 4.371827 5.490450 6.705565 7.023923 28 H 1.099470 2.133390 2.721037 4.021938 4.723515 6 7 8 9 10 6 C 0.000000 7 C 1.404042 0.000000 8 H 2.154160 1.080687 0.000000 9 H 1.082033 2.174855 2.504182 0.000000 10 O 2.478447 3.694412 4.609509 2.802914 0.000000 11 C 3.579144 4.538043 5.562783 4.125106 1.431954 12 O 3.561409 4.101100 5.181046 4.404310 2.310800 13 H 4.375200 5.375995 6.389609 4.831673 2.067578 14 H 4.094462 5.041468 6.035115 4.578657 2.071922 15 H 3.920448 3.415276 4.298888 5.002452 4.403395 16 O 4.172825 2.772723 2.374660 4.799832 6.356311 17 C 5.509513 4.109037 3.661559 6.121730 7.654623 18 C 5.878201 4.541969 4.425596 6.663398 7.696831 19 N 4.764469 3.555344 3.737124 5.645274 6.365711 20 C 4.613095 3.583592 3.729852 5.376795 6.179927 21 H 5.643587 4.666696 4.798947 6.395957 7.053120 22 H 4.028583 3.265590 3.675035 4.833805 5.293369 23 H 4.494670 3.434283 3.289839 5.079405 6.352229 24 H 6.602488 5.306378 5.144656 7.345588 8.395951 25 H 6.489799 5.168481 5.137602 7.337763 8.175485 26 H 5.765182 4.416637 3.791165 6.238347 8.019647 27 H 6.244277 4.848100 4.356601 6.831422 8.398068 28 H 4.460265 3.266900 3.531418 5.377986 6.028762 11 12 13 14 15 11 C 0.000000 12 O 1.432232 0.000000 13 H 1.089083 2.067594 0.000000 14 H 1.096309 2.072071 1.807667 0.000000 15 H 4.119744 2.795041 4.824092 4.573640 0.000000 16 O 6.941929 6.122862 7.797791 7.370831 4.107141 17 C 8.178872 7.246458 8.980667 8.656582 4.946912 18 C 7.998986 6.879788 8.706494 8.546444 4.331372 19 N 6.613380 5.480807 7.275331 7.223296 3.046047 20 C 6.572904 5.568011 7.085166 7.353738 3.665277 21 H 7.352182 6.286304 7.767834 8.175371 4.341905 22 H 5.643989 4.676184 6.080107 6.492975 3.178567 23 H 6.963627 6.124526 7.501493 7.744039 4.444178 24 H 8.711842 7.582464 9.336440 9.341455 5.095732 25 H 8.332797 7.135479 9.074031 8.786233 4.418281 26 H 8.677823 7.831027 9.429877 9.227972 5.711015 27 H 8.888429 7.953748 9.749348 9.265983 5.579203 28 H 6.189134 5.112774 7.062998 6.504255 2.634524 16 17 18 19 20 16 O 0.000000 17 C 1.431694 0.000000 18 C 2.362246 1.550303 0.000000 19 N 2.325040 2.387935 1.469269 0.000000 20 C 3.033498 3.117656 2.438587 1.468885 0.000000 21 H 3.923402 3.675583 2.694727 2.085882 1.090783 22 H 3.579668 3.996051 3.376733 2.101815 1.088741 23 H 2.820302 2.895241 2.737604 2.162661 1.098533 24 H 3.244470 2.220466 1.088975 2.121238 2.544565 25 H 2.943325 2.185053 1.092673 2.098380 3.336154 26 H 2.055765 1.092760 2.217938 2.999221 3.249468 27 H 2.078109 1.093649 2.207183 3.255710 4.167261 28 H 2.060580 2.730623 2.553919 2.060213 3.361448 21 22 23 24 25 21 H 0.000000 22 H 1.763189 0.000000 23 H 1.778158 1.771604 0.000000 24 H 2.376866 3.590043 2.782047 0.000000 25 H 3.512030 4.158043 3.786619 1.768102 0.000000 26 H 3.714525 4.179544 2.693223 2.439014 3.045025 27 H 4.666317 5.033677 3.987649 2.854726 2.367900 28 H 4.135194 3.641035 3.800925 3.611683 2.500431 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716840 3.082435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705434 -0.076315 -0.647634 2 6 0 -0.257607 0.204528 -0.334384 3 6 0 0.675924 -0.826001 -0.558111 4 6 0 1.991546 -0.554303 -0.276185 5 6 0 2.402345 0.681658 0.204356 6 6 0 1.509897 1.702454 0.424176 7 6 0 0.159430 1.441302 0.142450 8 1 0 -0.576994 2.218805 0.287546 9 1 0 1.833943 2.665419 0.796314 10 8 0 3.759436 0.662136 0.427993 11 6 0 4.220414 -0.562272 -0.154087 12 8 0 3.076022 -1.395870 -0.370352 13 1 0 4.903624 -1.056658 0.535049 14 1 0 4.701254 -0.348869 -1.115933 15 1 0 0.366436 -1.795307 -0.927889 16 8 0 -2.500463 1.124254 -0.573403 17 6 0 -3.855221 0.718051 -0.351189 18 6 0 -3.774573 -0.813202 -0.122722 19 7 0 -2.364234 -1.062220 0.205434 20 6 0 -2.093145 -0.908734 1.640905 21 1 0 -2.663659 -1.666718 2.179220 22 1 0 -1.035999 -1.083158 1.834231 23 1 0 -2.356558 0.079355 2.042239 24 1 0 -4.431175 -1.167353 0.670573 25 1 0 -4.027673 -1.347951 -1.041372 26 1 0 -4.237453 1.259154 0.517851 27 1 0 -4.469586 0.971498 -1.219745 28 1 0 -1.777937 -0.459840 -1.675489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605950 0.3201322 0.2965469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.5465621962 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.85D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385374/Gau-569410.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580138620 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 482 NBasis= 483 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 482 NOA= 55 NOB= 55 NVA= 427 NVB= 427 **** Warning!!: The largest alpha MO coefficient is 0.15661057D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.70D-14 1.15D-09 XBig12= 1.79D+02 7.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.70D-14 1.15D-09 XBig12= 4.68D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.70D-14 1.15D-09 XBig12= 6.66D-01 9.48D-02. 84 vectors produced by pass 3 Test12= 2.70D-14 1.15D-09 XBig12= 2.65D-03 4.11D-03. 84 vectors produced by pass 4 Test12= 2.70D-14 1.15D-09 XBig12= 6.85D-06 2.54D-04. 79 vectors produced by pass 5 Test12= 2.70D-14 1.15D-09 XBig12= 1.23D-08 8.27D-06. 27 vectors produced by pass 6 Test12= 2.70D-14 1.15D-09 XBig12= 2.25D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 2.70D-14 1.15D-09 XBig12= 3.57D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.76D-15 Solved reduced A of dimension 529 with 87 vectors. Isotropic polarizability for W= 0.000000 145.36 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17286 -19.17278 -19.12474 -14.31459 -10.29494 Alpha occ. eigenvalues -- -10.24992 -10.23663 -10.23564 -10.21751 -10.20100 Alpha occ. eigenvalues -- -10.18621 -10.18384 -10.18092 -10.18060 -10.17255 Alpha occ. eigenvalues -- -1.13385 -1.05101 -1.04220 -0.91428 -0.86983 Alpha occ. eigenvalues -- -0.78940 -0.76158 -0.74306 -0.71203 -0.68027 Alpha occ. eigenvalues -- -0.63909 -0.63220 -0.61097 -0.58766 -0.53107 Alpha occ. eigenvalues -- -0.52882 -0.52481 -0.51498 -0.49751 -0.47755 Alpha occ. eigenvalues -- -0.46977 -0.45389 -0.45066 -0.43775 -0.41518 Alpha occ. eigenvalues -- -0.41169 -0.40468 -0.40042 -0.39519 -0.38492 Alpha occ. eigenvalues -- -0.37403 -0.36819 -0.36280 -0.35389 -0.33397 Alpha occ. eigenvalues -- -0.31851 -0.26714 -0.25205 -0.23941 -0.21705 Alpha virt. eigenvalues -- -0.01966 -0.00366 0.00049 0.00932 0.01903 Alpha virt. eigenvalues -- 0.02160 0.02467 0.03083 0.03622 0.03879 Alpha virt. eigenvalues -- 0.04009 0.05003 0.05330 0.05766 0.06505 Alpha virt. eigenvalues -- 0.06881 0.08026 0.08416 0.08568 0.09470 Alpha virt. eigenvalues -- 0.09938 0.10334 0.11076 0.11898 0.12127 Alpha virt. eigenvalues -- 0.12444 0.13059 0.13520 0.13764 0.14119 Alpha virt. eigenvalues -- 0.14279 0.14846 0.14993 0.15417 0.16273 Alpha virt. eigenvalues -- 0.16769 0.17129 0.17631 0.17826 0.17957 Alpha virt. eigenvalues -- 0.18492 0.18860 0.19615 0.19737 0.20009 Alpha virt. eigenvalues -- 0.20256 0.20828 0.21045 0.21629 0.22075 Alpha virt. eigenvalues -- 0.22358 0.23181 0.23681 0.23901 0.24490 Alpha virt. eigenvalues -- 0.24787 0.24917 0.25464 0.25955 0.26408 Alpha virt. eigenvalues -- 0.26910 0.27377 0.27499 0.28245 0.28332 Alpha virt. eigenvalues -- 0.28992 0.29449 0.29748 0.30164 0.30621 Alpha virt. eigenvalues -- 0.30930 0.31039 0.31580 0.31935 0.32541 Alpha virt. eigenvalues -- 0.33221 0.33578 0.34903 0.35403 0.35845 Alpha virt. eigenvalues -- 0.36809 0.36966 0.37847 0.38858 0.39410 Alpha virt. eigenvalues -- 0.41126 0.42402 0.43001 0.43312 0.44813 Alpha virt. eigenvalues -- 0.45754 0.46253 0.46979 0.48171 0.48760 Alpha virt. eigenvalues -- 0.49609 0.51311 0.51570 0.52217 0.52925 Alpha virt. eigenvalues -- 0.54317 0.54474 0.55359 0.56818 0.57767 Alpha virt. eigenvalues -- 0.58284 0.58480 0.59258 0.60320 0.61055 Alpha virt. eigenvalues -- 0.61201 0.62067 0.62323 0.63612 0.64034 Alpha virt. eigenvalues -- 0.64245 0.65016 0.66213 0.66555 0.66757 Alpha virt. eigenvalues -- 0.67503 0.67667 0.68443 0.68939 0.69572 Alpha virt. eigenvalues -- 0.70076 0.71124 0.71893 0.72368 0.72682 Alpha virt. eigenvalues -- 0.73200 0.74398 0.74618 0.75222 0.76893 Alpha virt. eigenvalues -- 0.78123 0.78697 0.80032 0.80213 0.80628 Alpha virt. eigenvalues -- 0.81881 0.84083 0.84659 0.85413 0.86091 Alpha virt. eigenvalues -- 0.86914 0.87943 0.89009 0.89741 0.91042 Alpha virt. eigenvalues -- 0.93353 0.94098 0.94312 0.95196 0.96530 Alpha virt. eigenvalues -- 0.97619 0.98667 1.00380 1.00564 1.01933 Alpha virt. eigenvalues -- 1.03321 1.03595 1.04827 1.05804 1.07983 Alpha virt. eigenvalues -- 1.09037 1.09857 1.10824 1.11607 1.12666 Alpha virt. eigenvalues -- 1.13243 1.14806 1.15975 1.17013 1.17938 Alpha virt. eigenvalues -- 1.18709 1.19791 1.20145 1.20691 1.21301 Alpha virt. eigenvalues -- 1.21653 1.23488 1.24093 1.24935 1.26525 Alpha virt. eigenvalues -- 1.27170 1.29857 1.29969 1.31231 1.32003 Alpha virt. eigenvalues -- 1.32696 1.33041 1.34792 1.35508 1.36216 Alpha virt. eigenvalues -- 1.37551 1.39271 1.39831 1.42071 1.42690 Alpha virt. eigenvalues -- 1.45828 1.46255 1.46449 1.48017 1.50210 Alpha virt. eigenvalues -- 1.52388 1.52859 1.54669 1.55902 1.57283 Alpha virt. eigenvalues -- 1.59784 1.60419 1.61250 1.63324 1.65160 Alpha virt. eigenvalues -- 1.66754 1.67976 1.71271 1.72304 1.73528 Alpha virt. eigenvalues -- 1.74847 1.75671 1.76262 1.77706 1.80127 Alpha virt. eigenvalues -- 1.80997 1.81538 1.83446 1.84624 1.86855 Alpha virt. eigenvalues -- 1.87221 1.87938 1.88701 1.91665 1.93871 Alpha virt. eigenvalues -- 1.94915 1.97788 1.98597 1.98892 2.00488 Alpha virt. eigenvalues -- 2.02338 2.04666 2.05891 2.11047 2.13532 Alpha virt. eigenvalues -- 2.14013 2.19756 2.20094 2.20445 2.22122 Alpha virt. eigenvalues -- 2.22863 2.24318 2.25041 2.26420 2.29680 Alpha virt. eigenvalues -- 2.30784 2.32610 2.32809 2.34284 2.36663 Alpha virt. eigenvalues -- 2.38097 2.39140 2.40648 2.41047 2.41913 Alpha virt. eigenvalues -- 2.44178 2.47022 2.48105 2.51048 2.51226 Alpha virt. eigenvalues -- 2.53135 2.56330 2.57262 2.61642 2.62279 Alpha virt. eigenvalues -- 2.64294 2.64324 2.67896 2.69971 2.73121 Alpha virt. eigenvalues -- 2.74332 2.76142 2.78485 2.79848 2.81497 Alpha virt. eigenvalues -- 2.82544 2.87051 2.87867 2.90604 2.90679 Alpha virt. eigenvalues -- 2.91664 2.93104 2.94951 2.97215 3.00515 Alpha virt. eigenvalues -- 3.01723 3.05978 3.08126 3.09778 3.12963 Alpha virt. eigenvalues -- 3.13452 3.17793 3.19355 3.19930 3.21952 Alpha virt. eigenvalues -- 3.24499 3.25581 3.26704 3.28290 3.30543 Alpha virt. eigenvalues -- 3.31201 3.31911 3.33141 3.34657 3.35523 Alpha virt. eigenvalues -- 3.36446 3.37884 3.39535 3.40732 3.41192 Alpha virt. eigenvalues -- 3.42127 3.42892 3.43739 3.46261 3.47657 Alpha virt. eigenvalues -- 3.49026 3.50047 3.50922 3.53117 3.54387 Alpha virt. eigenvalues -- 3.55316 3.56268 3.56897 3.58995 3.59693 Alpha virt. eigenvalues -- 3.61047 3.63076 3.63418 3.65265 3.65759 Alpha virt. eigenvalues -- 3.67487 3.68113 3.68502 3.70540 3.72356 Alpha virt. eigenvalues -- 3.73474 3.74322 3.76520 3.77592 3.79055 Alpha virt. eigenvalues -- 3.81266 3.82390 3.83870 3.85882 3.87960 Alpha virt. eigenvalues -- 3.89412 3.91888 3.94148 3.95151 4.00648 Alpha virt. eigenvalues -- 4.01104 4.03156 4.07323 4.09785 4.12875 Alpha virt. eigenvalues -- 4.15726 4.18122 4.19407 4.21103 4.22061 Alpha virt. eigenvalues -- 4.24757 4.27266 4.32212 4.37493 4.43296 Alpha virt. eigenvalues -- 4.47157 4.50843 4.66016 4.78630 4.81110 Alpha virt. eigenvalues -- 4.92058 5.02907 5.04811 5.07057 5.14716 Alpha virt. eigenvalues -- 5.25384 5.28479 5.32917 5.36526 5.41792 Alpha virt. eigenvalues -- 5.44374 5.55064 5.57496 5.63086 5.68884 Alpha virt. eigenvalues -- 5.74397 5.94265 6.95941 6.97124 7.00845 Alpha virt. eigenvalues -- 7.06474 7.08798 7.10351 7.12168 7.13611 Alpha virt. eigenvalues -- 7.16223 7.28014 7.32017 7.35044 7.45115 Alpha virt. eigenvalues -- 7.53005 7.54150 23.69665 23.90716 23.92504 Alpha virt. eigenvalues -- 23.96910 24.03860 24.05983 24.08078 24.12486 Alpha virt. eigenvalues -- 24.14986 24.24072 24.27884 35.60980 50.01998 Alpha virt. eigenvalues -- 50.05966 50.09982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.477468 -2.279326 -1.536943 0.574971 -0.334058 0.682916 2 C -2.279326 10.637760 1.895625 -1.438083 -2.084408 0.808414 3 C -1.536943 1.895625 8.360134 0.717531 -0.969470 -1.007865 4 C 0.574971 -1.438083 0.717531 8.172882 -0.219577 -1.449800 5 C -0.334058 -2.084408 -0.969470 -0.219577 9.909534 -2.212177 6 C 0.682916 0.808414 -1.007865 -1.449800 -2.212177 12.768793 7 C -0.034591 -1.637875 -1.254682 -0.949868 1.158485 -2.849053 8 H 0.006112 -0.049778 0.005707 0.000920 0.024780 -0.118328 9 H 0.007052 0.058381 -0.005908 -0.023586 -0.113263 0.550307 10 O -0.002930 -0.084339 0.109452 0.318905 0.373520 -0.933795 11 C 0.024660 -0.066683 0.033836 -0.039074 -0.133156 -0.190713 12 O 0.035364 -0.077962 -0.398045 0.128143 0.178139 0.059482 13 H -0.000778 -0.008519 0.019752 0.029763 -0.015122 -0.032776 14 H 0.000906 0.012741 -0.017737 -0.021331 0.013298 0.052277 15 H -0.036001 -0.020150 0.422231 -0.047795 -0.003615 -0.021095 16 O 0.152471 -0.077774 0.043548 0.012641 0.017849 0.094772 17 C -0.515485 0.023805 -0.127882 -0.037830 0.029615 0.022193 18 C 0.199562 -0.102368 0.092980 0.058492 -0.011093 -0.003630 19 N 0.082341 0.023903 0.161735 0.021366 0.005511 0.021279 20 C -0.075607 -0.000090 -0.049539 -0.017531 -0.005520 0.019956 21 H 0.011683 0.001255 0.006603 0.001718 -0.000316 -0.000074 22 H -0.005017 -0.000094 0.015761 0.011041 0.008412 -0.008792 23 H -0.031086 -0.021084 -0.016097 -0.007587 -0.000464 0.008616 24 H 0.007922 0.013470 -0.003269 -0.000754 0.000311 -0.000759 25 H 0.054942 -0.011088 0.009240 0.002173 0.000225 -0.000922 26 H 0.024932 0.008484 0.008094 -0.000046 -0.000538 -0.004575 27 H -0.001904 -0.015837 -0.009974 -0.000074 0.000365 0.002077 28 H 0.559660 -0.133153 -0.084042 -0.000031 -0.003460 0.019723 7 8 9 10 11 12 1 C -0.034591 0.006112 0.007052 -0.002930 0.024660 0.035364 2 C -1.637875 -0.049778 0.058381 -0.084339 -0.066683 -0.077962 3 C -1.254682 0.005707 -0.005908 0.109452 0.033836 -0.398045 4 C -0.949868 0.000920 -0.023586 0.318905 -0.039074 0.128143 5 C 1.158485 0.024780 -0.113263 0.373520 -0.133156 0.178139 6 C -2.849053 -0.118328 0.550307 -0.933795 -0.190713 0.059482 7 C 11.450642 0.485759 -0.129883 0.100267 0.101854 0.028183 8 H 0.485759 0.543725 -0.004684 -0.000470 0.000539 0.000198 9 H -0.129883 -0.004684 0.566124 -0.001035 -0.001536 0.000020 10 O 0.100267 -0.000470 -0.001035 8.457059 0.268353 -0.027234 11 C 0.101854 0.000539 -0.001536 0.268353 4.734175 0.220189 12 O 0.028183 0.000198 0.000020 -0.027234 0.220189 8.429883 13 H 0.003884 -0.000001 -0.000002 -0.040704 0.430140 -0.044553 14 H -0.007372 -0.000001 -0.000008 -0.066961 0.421407 -0.062761 15 H 0.044523 -0.000365 0.000106 -0.000014 0.002937 -0.002083 16 O -0.061894 -0.004281 0.000063 0.000021 0.000030 -0.000013 17 C 0.239557 -0.003776 0.000115 -0.000022 0.000296 0.000022 18 C -0.220630 0.001343 -0.000056 0.000032 -0.000166 0.000216 19 N -0.183102 0.000527 0.000090 -0.000107 -0.001157 0.000141 20 C 0.029173 -0.002779 0.000224 -0.000193 0.000801 -0.000473 21 H -0.005328 -0.000020 -0.000000 -0.000001 -0.000034 -0.000002 22 H -0.007700 0.000054 -0.000008 0.000003 0.000422 -0.000036 23 H 0.025166 -0.000421 0.000007 0.000004 -0.000059 -0.000002 24 H 0.004016 -0.000005 0.000000 -0.000000 0.000001 0.000000 25 H -0.004877 0.000008 -0.000000 -0.000000 0.000004 0.000001 26 H -0.013647 0.000307 -0.000001 -0.000000 -0.000007 0.000000 27 H 0.019294 -0.000123 0.000000 -0.000000 0.000005 -0.000000 28 H 0.058565 -0.000279 0.000031 -0.000033 0.000010 -0.000082 13 14 15 16 17 18 1 C -0.000778 0.000906 -0.036001 0.152471 -0.515485 0.199562 2 C -0.008519 0.012741 -0.020150 -0.077774 0.023805 -0.102368 3 C 0.019752 -0.017737 0.422231 0.043548 -0.127882 0.092980 4 C 0.029763 -0.021331 -0.047795 0.012641 -0.037830 0.058492 5 C -0.015122 0.013298 -0.003615 0.017849 0.029615 -0.011093 6 C -0.032776 0.052277 -0.021095 0.094772 0.022193 -0.003630 7 C 0.003884 -0.007372 0.044523 -0.061894 0.239557 -0.220630 8 H -0.000001 -0.000001 -0.000365 -0.004281 -0.003776 0.001343 9 H -0.000002 -0.000008 0.000106 0.000063 0.000115 -0.000056 10 O -0.040704 -0.066961 -0.000014 0.000021 -0.000022 0.000032 11 C 0.430140 0.421407 0.002937 0.000030 0.000296 -0.000166 12 O -0.044553 -0.062761 -0.002083 -0.000013 0.000022 0.000216 13 H 0.596071 -0.063919 -0.000031 0.000000 0.000007 0.000002 14 H -0.063919 0.621960 0.000041 -0.000000 -0.000013 -0.000005 15 H -0.000031 0.000041 0.545406 0.000549 0.000209 -0.001160 16 O 0.000000 -0.000000 0.000549 8.303847 0.204656 -0.078370 17 C 0.000007 -0.000013 0.000209 0.204656 5.322961 -0.131496 18 C 0.000002 -0.000005 -0.001160 -0.078370 -0.131496 5.500187 19 N 0.000001 -0.000003 0.003813 -0.046458 0.027712 0.267414 20 C -0.000032 0.000018 0.000848 0.004975 0.031952 -0.139398 21 H -0.000000 0.000000 -0.000022 -0.001159 -0.004862 0.000156 22 H 0.000000 -0.000000 0.000088 -0.000801 -0.004885 0.006949 23 H 0.000000 -0.000000 0.000042 0.007964 0.029125 -0.014901 24 H 0.000000 -0.000000 0.000017 0.007623 -0.041841 0.424623 25 H 0.000000 -0.000000 -0.000026 -0.012922 -0.090750 0.446712 26 H -0.000000 0.000000 -0.000005 -0.070251 0.404587 -0.018002 27 H 0.000000 -0.000000 0.000009 -0.048343 0.471200 -0.076962 28 H -0.000000 0.000002 0.003374 -0.056310 0.010111 -0.028228 19 20 21 22 23 24 1 C 0.082341 -0.075607 0.011683 -0.005017 -0.031086 0.007922 2 C 0.023903 -0.000090 0.001255 -0.000094 -0.021084 0.013470 3 C 0.161735 -0.049539 0.006603 0.015761 -0.016097 -0.003269 4 C 0.021366 -0.017531 0.001718 0.011041 -0.007587 -0.000754 5 C 0.005511 -0.005520 -0.000316 0.008412 -0.000464 0.000311 6 C 0.021279 0.019956 -0.000074 -0.008792 0.008616 -0.000759 7 C -0.183102 0.029173 -0.005328 -0.007700 0.025166 0.004016 8 H 0.000527 -0.002779 -0.000020 0.000054 -0.000421 -0.000005 9 H 0.000090 0.000224 -0.000000 -0.000008 0.000007 0.000000 10 O -0.000107 -0.000193 -0.000001 0.000003 0.000004 -0.000000 11 C -0.001157 0.000801 -0.000034 0.000422 -0.000059 0.000001 12 O 0.000141 -0.000473 -0.000002 -0.000036 -0.000002 0.000000 13 H 0.000001 -0.000032 -0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000018 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.003813 0.000848 -0.000022 0.000088 0.000042 0.000017 16 O -0.046458 0.004975 -0.001159 -0.000801 0.007964 0.007623 17 C 0.027712 0.031952 -0.004862 -0.004885 0.029125 -0.041841 18 C 0.267414 -0.139398 0.000156 0.006949 -0.014901 0.424623 19 N 6.736294 0.271568 -0.055013 -0.054395 -0.018061 -0.052907 20 C 0.271568 5.004016 0.408770 0.415628 0.406516 -0.004885 21 H -0.055013 0.408770 0.577559 -0.021118 -0.041773 0.002642 22 H -0.054395 0.415628 -0.021118 0.540760 -0.037980 0.000711 23 H -0.018061 0.406516 -0.041773 -0.037980 0.587828 -0.000089 24 H -0.052907 -0.004885 0.002642 0.000711 -0.000089 0.586490 25 H -0.067205 0.006113 0.000927 -0.000321 -0.001375 -0.039374 26 H 0.009342 -0.009472 0.000400 -0.000145 -0.000673 -0.010200 27 H -0.003124 0.003709 -0.000086 0.000068 -0.000206 0.005774 28 H -0.099454 0.017770 -0.000214 0.000520 -0.001176 0.000193 25 26 27 28 1 C 0.054942 0.024932 -0.001904 0.559660 2 C -0.011088 0.008484 -0.015837 -0.133153 3 C 0.009240 0.008094 -0.009974 -0.084042 4 C 0.002173 -0.000046 -0.000074 -0.000031 5 C 0.000225 -0.000538 0.000365 -0.003460 6 C -0.000922 -0.004575 0.002077 0.019723 7 C -0.004877 -0.013647 0.019294 0.058565 8 H 0.000008 0.000307 -0.000123 -0.000279 9 H -0.000000 -0.000001 0.000000 0.000031 10 O -0.000000 -0.000000 -0.000000 -0.000033 11 C 0.000004 -0.000007 0.000005 0.000010 12 O 0.000001 0.000000 -0.000000 -0.000082 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000002 15 H -0.000026 -0.000005 0.000009 0.003374 16 O -0.012922 -0.070251 -0.048343 -0.056310 17 C -0.090750 0.404587 0.471200 0.010111 18 C 0.446712 -0.018002 -0.076962 -0.028228 19 N -0.067205 0.009342 -0.003124 -0.099454 20 C 0.006113 -0.009472 0.003709 0.017770 21 H 0.000927 0.000400 -0.000086 -0.000214 22 H -0.000321 -0.000145 0.000068 0.000520 23 H -0.001375 -0.000673 -0.000206 -0.001176 24 H -0.039374 -0.010200 0.005774 0.000193 25 H 0.601124 0.007096 -0.009947 0.003303 26 H 0.007096 0.620123 -0.057249 -0.001849 27 H -0.009947 -0.057249 0.618785 0.004448 28 H 0.003303 -0.001849 0.004448 0.633394 Mulliken charges: 1 1 C -0.049238 2 C 0.624773 3 C -0.420777 4 C 0.202420 5 C 0.386192 6 C -0.276448 7 C -0.388865 8 H 0.115330 9 H 0.097450 10 O -0.469778 11 C 0.192923 12 O -0.466733 13 H 0.126815 14 H 0.117462 15 H 0.108174 16 O -0.392434 17 C 0.140721 18 C -0.172202 19 N -0.052048 20 C -0.316518 21 H 0.118311 22 H 0.140876 23 H 0.127768 24 H 0.100291 25 H 0.106938 26 H 0.103292 27 H 0.098095 28 H 0.097208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047971 2 C 0.624773 3 C -0.312603 4 C 0.202420 5 C 0.386192 6 C -0.178998 7 C -0.273535 10 O -0.469778 11 C 0.437200 12 O -0.466733 16 O -0.392434 17 C 0.342109 18 C 0.035027 19 N -0.052048 20 C 0.070437 APT charges: 1 1 C 0.778618 2 C -0.053489 3 C -0.067224 4 C 0.418799 5 C 0.453615 6 C -0.037265 7 C -0.099951 8 H 0.080062 9 H 0.053722 10 O -0.822051 11 C 0.865817 12 O -0.798145 13 H -0.029049 14 H -0.066260 15 H 0.073129 16 O -0.762725 17 C 0.445719 18 C 0.268854 19 N -0.624173 20 C 0.261890 21 H -0.021065 22 H 0.001267 23 H -0.041335 24 H -0.016698 25 H -0.039948 26 H -0.054133 27 H -0.062665 28 H -0.105316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.673302 2 C -0.053489 3 C 0.005905 4 C 0.418799 5 C 0.453615 6 C 0.016457 7 C -0.019888 10 O -0.822051 11 C 0.770508 12 O -0.798145 16 O -0.762725 17 C 0.328921 18 C 0.212209 19 N -0.624173 20 C 0.200757 Electronic spatial extent (au): = 3710.8814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4935 Y= -0.6041 Z= 0.3482 Tot= 0.8542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4566 YY= -92.0950 ZZ= -88.1140 XY= -0.1580 XZ= -2.4555 YZ= 1.2570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7652 YY= -7.8732 ZZ= -3.8921 XY= -0.1580 XZ= -2.4555 YZ= 1.2570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3602 YYY= 10.9449 ZZZ= -1.9301 XYY= 5.3428 XXY= -21.1524 XXZ= -5.2391 XZZ= -2.4262 YZZ= -5.8994 YYZ= 6.8982 XYZ= -4.2026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3422.8087 YYYY= -640.2310 ZZZZ= -344.0893 XXXY= -105.0283 XXXZ= -31.4398 YYYX= 1.9074 YYYZ= 14.2146 ZZZX= 4.9845 ZZZY= -2.3392 XXYY= -790.8162 XXZZ= -687.3652 YYZZ= -162.2970 XXYZ= -16.9612 YYXZ= 3.1478 ZZXY= 0.8779 N-N= 1.010546562196D+03 E-N=-3.673024083544D+03 KE= 7.047890352179D+02 Exact polarizability: 197.351 -3.659 131.443 3.393 7.049 107.289 Approx polarizability: 259.406 -6.930 223.146 9.039 21.187 167.187 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 --- -7.0537 -2.0988 -0.0013 0.0005 0.0011 2.1865 Low frequencies --- 34.6926 64.0822 90.4667 Diagonal vibrational polarizability: 28.2173086 19.1665348 39.0079461 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 -- 34.6905 64.0821 90.4666 Red. masses -- 4.3608 3.8881 3.2474 Frc consts -- 0.0031 0.0094 0.0157 IR Inten -- 0.2891 3.2292 0.6038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 -0.02 -0.01 -0.09 0.00 -0.08 -0.04 2 6 0.00 -0.06 0.01 -0.01 0.02 -0.15 0.00 -0.10 0.01 3 6 0.03 -0.01 -0.09 -0.00 0.03 -0.16 0.03 -0.08 0.05 4 6 0.03 0.00 -0.07 -0.02 0.02 -0.07 0.03 -0.03 0.05 5 6 -0.01 -0.04 0.07 -0.04 -0.01 0.02 -0.02 0.00 0.01 6 6 -0.04 -0.09 0.18 -0.05 -0.01 -0.00 -0.05 -0.02 -0.01 7 6 -0.03 -0.10 0.15 -0.03 0.00 -0.09 -0.04 -0.08 -0.01 8 1 -0.06 -0.13 0.22 -0.04 -0.01 -0.08 -0.06 -0.10 -0.05 9 1 -0.07 -0.12 0.28 -0.07 -0.03 0.06 -0.09 -0.00 -0.04 10 8 -0.01 -0.02 0.06 -0.06 -0.04 0.14 -0.01 0.07 -0.01 11 6 0.03 0.07 -0.08 -0.02 -0.04 0.18 0.02 0.11 -0.07 12 8 0.05 0.05 -0.17 -0.02 0.01 -0.03 0.06 0.02 0.07 13 1 0.05 0.01 -0.15 -0.15 -0.09 0.27 0.15 0.16 -0.15 14 1 0.01 0.19 -0.07 0.14 -0.03 0.26 -0.11 0.15 -0.13 15 1 0.06 0.02 -0.20 0.01 0.05 -0.21 0.07 -0.10 0.06 16 8 0.03 -0.06 -0.16 -0.03 -0.01 -0.10 0.07 -0.02 -0.14 17 6 0.01 -0.00 -0.14 0.00 0.01 0.16 0.07 0.14 0.16 18 6 -0.02 0.03 0.06 0.03 0.01 0.14 -0.07 0.13 0.01 19 7 -0.03 0.04 0.12 0.06 0.02 -0.00 -0.08 -0.01 -0.03 20 6 -0.05 0.20 0.10 0.21 0.03 -0.03 -0.04 -0.09 -0.03 21 1 -0.07 0.27 0.18 0.24 0.05 0.04 -0.11 -0.04 -0.04 22 1 -0.05 0.21 0.14 0.22 0.01 -0.13 -0.06 -0.21 -0.06 23 1 -0.04 0.25 -0.01 0.27 0.04 -0.01 0.08 -0.07 0.01 24 1 -0.04 0.14 0.10 0.10 0.00 0.20 -0.09 0.10 -0.03 25 1 -0.01 -0.09 0.13 -0.06 0.02 0.16 -0.11 0.25 -0.05 26 1 0.00 0.12 -0.22 0.17 0.00 0.24 0.35 0.10 0.32 27 1 0.04 -0.10 -0.18 -0.16 0.02 0.28 -0.11 0.32 0.34 28 1 0.03 -0.21 0.06 -0.07 -0.05 -0.07 0.03 -0.11 -0.03 4 5 6 A A A Frequencies -- 112.4907 139.6384 174.6076 Red. masses -- 2.5770 2.1743 5.8477 Frc consts -- 0.0192 0.0250 0.1050 IR Inten -- 6.9913 0.5114 5.1424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.02 0.00 -0.01 -0.03 -0.03 0.05 2 6 -0.00 -0.04 0.04 0.01 0.03 0.02 0.02 -0.09 -0.10 3 6 0.02 -0.01 -0.01 -0.00 0.02 0.01 0.06 -0.06 -0.12 4 6 0.03 0.02 -0.05 -0.00 0.01 0.00 0.06 -0.01 -0.11 5 6 0.01 0.02 -0.06 0.02 -0.00 0.00 -0.00 -0.02 -0.03 6 6 -0.01 -0.00 -0.02 0.03 0.01 0.02 -0.02 -0.01 -0.17 7 6 -0.01 -0.04 0.04 0.02 0.03 0.02 0.01 -0.04 -0.21 8 1 -0.02 -0.05 0.07 0.03 0.04 0.02 -0.01 -0.05 -0.26 9 1 -0.02 0.00 -0.02 0.04 0.00 0.02 -0.05 0.01 -0.17 10 8 0.02 0.08 -0.12 0.02 -0.02 -0.01 -0.05 -0.05 0.25 11 6 0.06 -0.07 0.21 -0.00 -0.03 -0.01 0.05 0.11 0.03 12 8 0.04 0.04 -0.12 -0.02 -0.01 -0.02 0.11 0.03 -0.05 13 1 -0.27 -0.07 0.54 -0.01 -0.04 -0.01 0.13 0.06 -0.10 14 1 0.47 -0.27 0.38 0.01 -0.04 -0.01 -0.04 0.31 0.03 15 1 0.04 -0.01 -0.02 -0.02 0.03 0.01 0.09 -0.09 -0.08 16 8 0.02 -0.01 0.02 -0.05 -0.03 -0.07 0.06 0.02 0.28 17 6 0.01 0.04 0.01 -0.01 -0.06 0.17 0.02 0.03 0.04 18 6 -0.04 0.03 -0.02 0.05 -0.08 -0.12 -0.04 0.01 -0.04 19 7 -0.05 -0.01 0.02 0.04 -0.01 -0.01 -0.05 -0.04 0.02 20 6 -0.09 -0.03 0.02 -0.10 0.14 0.01 -0.18 0.10 0.04 21 1 -0.11 -0.03 0.00 -0.07 0.13 0.02 -0.15 0.09 0.06 22 1 -0.10 -0.04 0.05 -0.10 0.28 0.12 -0.18 0.22 0.14 23 1 -0.09 -0.03 0.03 -0.25 0.15 -0.10 -0.31 0.11 -0.08 24 1 -0.07 0.03 -0.04 -0.02 -0.29 -0.27 -0.09 -0.03 -0.10 25 1 -0.03 0.06 -0.04 0.22 0.08 -0.25 0.01 0.06 -0.09 26 1 0.03 0.03 0.02 0.18 -0.23 0.36 -0.10 -0.01 0.01 27 1 0.02 0.08 0.02 -0.20 0.12 0.35 0.16 0.09 -0.04 28 1 0.00 -0.03 0.03 0.06 -0.02 0.00 -0.18 0.06 0.03 7 8 9 A A A Frequencies -- 205.1864 221.3685 252.5822 Red. masses -- 1.6306 2.0744 4.3245 Frc consts -- 0.0404 0.0599 0.1626 IR Inten -- 0.9411 0.3069 0.4545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.00 0.01 -0.04 -0.01 -0.02 0.04 2 6 -0.00 -0.03 -0.02 0.00 -0.03 -0.07 0.02 0.05 -0.05 3 6 -0.00 -0.03 -0.01 0.02 -0.02 -0.09 0.06 0.13 -0.26 4 6 -0.01 -0.02 0.01 0.00 -0.02 -0.00 0.05 0.09 -0.15 5 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.02 0.08 0.07 -0.14 6 6 -0.03 -0.03 0.04 -0.05 -0.05 0.07 0.05 0.03 -0.01 7 6 -0.03 -0.04 0.03 -0.03 -0.07 0.06 0.03 -0.00 0.10 8 1 -0.04 -0.06 0.05 -0.06 -0.11 0.13 0.01 -0.05 0.28 9 1 -0.04 -0.03 0.06 -0.07 -0.07 0.12 0.03 -0.01 0.10 10 8 -0.01 0.04 -0.06 -0.01 0.06 -0.10 0.06 -0.02 0.01 11 6 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.05 0.01 12 8 0.00 -0.01 0.04 0.01 -0.03 0.13 -0.02 -0.06 0.23 13 1 -0.00 0.05 0.03 0.03 0.09 0.03 0.11 0.00 -0.07 14 1 0.00 -0.03 -0.00 -0.04 -0.07 -0.03 -0.15 -0.07 -0.08 15 1 0.01 -0.03 -0.02 0.03 -0.01 -0.12 0.08 0.15 -0.32 16 8 0.01 0.01 0.10 0.02 0.03 0.07 -0.03 -0.03 -0.04 17 6 0.00 -0.01 0.01 0.02 0.02 0.01 -0.03 -0.01 -0.00 18 6 0.01 -0.02 -0.03 0.01 0.01 0.01 -0.04 -0.00 0.00 19 7 0.02 -0.02 -0.04 0.02 0.00 -0.03 -0.05 -0.00 0.07 20 6 0.06 0.11 -0.06 0.01 0.07 -0.03 -0.11 -0.10 0.09 21 1 -0.32 0.49 0.07 0.41 -0.23 -0.04 -0.38 0.07 0.03 22 1 -0.03 -0.36 -0.00 0.10 0.59 -0.08 -0.17 -0.43 0.16 23 1 0.52 0.31 -0.25 -0.46 -0.08 0.01 0.17 -0.03 0.09 24 1 0.01 -0.05 -0.05 0.04 0.02 0.04 -0.08 -0.00 -0.03 25 1 0.03 0.01 -0.05 -0.03 0.00 0.03 0.01 -0.00 -0.01 26 1 -0.04 -0.04 0.01 -0.02 0.02 -0.01 -0.00 -0.01 0.01 27 1 0.05 0.01 -0.01 0.05 0.00 -0.02 -0.05 -0.00 0.01 28 1 -0.04 0.07 -0.05 -0.07 0.05 -0.05 -0.01 -0.09 0.07 10 11 12 A A A Frequencies -- 283.3985 340.4062 354.4507 Red. masses -- 5.7558 4.0939 5.3519 Frc consts -- 0.2724 0.2795 0.3962 IR Inten -- 0.1666 5.6455 0.8572 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.06 -0.02 0.11 0.04 0.01 -0.06 -0.05 2 6 0.01 0.00 0.03 0.01 0.00 -0.10 0.02 0.07 -0.20 3 6 -0.07 -0.00 -0.04 -0.01 -0.07 -0.07 0.04 0.10 -0.13 4 6 -0.11 0.02 -0.06 0.00 -0.13 0.05 -0.03 0.02 0.22 5 6 -0.14 0.03 -0.07 -0.06 -0.12 0.07 0.00 -0.03 0.31 6 6 -0.10 0.06 -0.03 -0.02 -0.09 0.03 -0.01 0.02 0.11 7 6 -0.08 0.02 0.03 0.00 -0.02 -0.08 0.03 0.08 -0.19 8 1 -0.13 -0.03 0.03 0.01 -0.01 -0.13 0.05 0.13 -0.31 9 1 -0.07 0.04 -0.02 0.02 -0.10 0.01 -0.04 0.07 0.02 10 8 -0.16 -0.01 -0.00 -0.06 0.06 -0.06 0.09 0.04 -0.13 11 6 -0.17 -0.01 0.00 0.05 0.08 0.02 -0.02 -0.06 -0.06 12 8 -0.16 -0.00 -0.01 0.11 -0.03 0.01 -0.07 0.03 -0.03 13 1 -0.18 -0.01 0.01 0.06 0.16 0.07 -0.07 -0.09 -0.02 14 1 -0.15 -0.02 0.01 0.07 0.07 0.03 0.03 -0.15 -0.05 15 1 -0.11 0.01 -0.04 -0.05 -0.03 -0.12 0.12 0.15 -0.33 16 8 0.25 -0.02 0.01 -0.10 0.13 -0.04 0.08 -0.07 0.05 17 6 0.24 0.04 -0.04 -0.08 -0.01 -0.02 0.07 0.00 0.02 18 6 0.19 0.02 -0.11 0.10 -0.01 -0.09 -0.01 0.00 0.08 19 7 0.13 -0.02 0.09 0.05 0.17 0.12 -0.00 -0.08 0.01 20 6 0.01 -0.06 0.12 0.01 -0.10 0.15 -0.15 -0.04 0.04 21 1 -0.06 -0.07 0.04 -0.11 -0.13 -0.03 -0.30 0.03 -0.01 22 1 -0.01 -0.10 0.20 -0.02 -0.30 0.16 -0.19 -0.12 0.20 23 1 0.01 -0.07 0.14 0.13 -0.15 0.36 -0.14 -0.01 -0.04 24 1 0.03 -0.03 -0.26 -0.03 -0.17 -0.27 0.03 0.10 0.15 25 1 0.36 0.10 -0.20 0.38 0.03 -0.20 -0.14 -0.03 0.13 26 1 0.24 0.01 -0.02 -0.11 -0.10 0.02 0.07 0.06 -0.02 27 1 0.27 0.11 -0.04 -0.12 -0.02 0.01 0.10 -0.01 -0.01 28 1 0.11 -0.12 0.09 -0.13 0.04 0.08 -0.09 -0.11 -0.03 13 14 15 A A A Frequencies -- 421.5923 429.1338 479.7977 Red. masses -- 2.5165 3.1240 3.8496 Frc consts -- 0.2635 0.3390 0.5221 IR Inten -- 3.2878 4.9681 7.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.06 -0.04 -0.03 -0.01 -0.01 -0.08 0.05 2 6 -0.03 -0.06 0.03 -0.01 -0.04 -0.12 -0.01 0.16 0.01 3 6 0.04 0.04 -0.08 0.02 -0.05 0.13 -0.07 0.09 0.01 4 6 -0.00 0.03 0.10 0.03 0.13 -0.10 0.01 -0.09 -0.09 5 6 0.03 0.02 0.10 0.07 0.11 -0.06 -0.05 -0.10 -0.03 6 6 -0.00 0.05 -0.09 -0.06 -0.04 0.19 0.05 -0.06 0.11 7 6 -0.02 -0.06 0.03 -0.00 -0.03 -0.15 0.05 0.20 -0.06 8 1 -0.04 -0.07 0.04 -0.02 -0.03 -0.21 0.13 0.29 -0.09 9 1 -0.06 0.14 -0.28 -0.22 -0.11 0.52 0.23 -0.17 0.25 10 8 0.06 -0.01 0.00 0.08 -0.02 0.01 -0.08 0.02 -0.04 11 6 -0.00 -0.04 -0.02 -0.01 -0.07 -0.02 0.04 0.07 0.03 12 8 -0.04 0.02 -0.01 -0.06 0.04 0.02 0.09 -0.06 0.03 13 1 -0.02 -0.08 -0.04 -0.02 -0.12 -0.04 0.07 0.15 0.06 14 1 -0.00 -0.05 -0.02 -0.02 -0.09 -0.03 0.04 0.07 0.03 15 1 0.14 0.07 -0.26 0.09 -0.20 0.46 -0.27 0.12 0.10 16 8 -0.01 -0.02 0.03 -0.01 0.01 0.02 0.04 -0.12 0.03 17 6 -0.04 0.03 -0.03 -0.02 0.02 -0.01 0.01 0.03 -0.02 18 6 -0.05 0.02 -0.13 -0.00 0.01 -0.06 -0.11 0.02 -0.07 19 7 -0.09 0.01 0.07 -0.02 0.03 0.05 -0.11 -0.10 0.04 20 6 0.15 0.02 0.02 0.04 -0.01 0.05 0.08 0.02 -0.00 21 1 0.36 -0.03 0.17 0.09 -0.04 0.06 0.26 0.03 0.20 22 1 0.22 0.12 -0.26 0.06 -0.02 -0.03 0.13 0.11 -0.22 23 1 0.19 0.00 0.09 0.07 -0.03 0.11 0.12 0.04 -0.04 24 1 -0.23 -0.11 -0.33 -0.10 -0.07 -0.17 -0.22 0.00 -0.18 25 1 0.20 0.12 -0.26 0.14 0.06 -0.13 -0.01 0.09 -0.14 26 1 -0.03 -0.03 0.01 -0.03 -0.02 0.00 0.06 0.03 0.00 27 1 -0.01 0.13 -0.02 -0.00 0.05 -0.01 0.05 0.13 -0.01 28 1 -0.04 -0.08 0.06 -0.15 -0.06 0.01 0.06 -0.13 0.07 16 17 18 A A A Frequencies -- 577.3345 615.4186 671.0556 Red. masses -- 6.3191 4.5847 6.9437 Frc consts -- 1.2410 1.0231 1.8423 IR Inten -- 6.6537 3.3155 3.4673 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.09 0.05 0.02 0.11 0.14 -0.02 0.03 2 6 0.15 -0.13 0.11 -0.03 -0.10 0.32 0.26 0.02 -0.09 3 6 0.01 -0.20 -0.13 0.07 0.06 -0.07 0.26 -0.06 0.02 4 6 -0.09 0.04 -0.09 0.08 0.06 -0.18 0.14 -0.06 0.12 5 6 -0.03 -0.01 0.07 -0.05 -0.02 0.14 -0.14 0.14 -0.06 6 6 0.24 0.07 0.12 -0.16 -0.03 0.07 -0.09 0.28 0.08 7 6 0.34 -0.09 -0.10 -0.12 0.07 -0.16 -0.06 0.11 0.03 8 1 0.30 -0.09 -0.30 -0.12 0.17 -0.64 -0.34 -0.17 0.14 9 1 0.28 0.07 0.10 -0.18 0.05 -0.10 -0.08 0.21 0.26 10 8 -0.11 0.09 -0.03 0.02 -0.02 -0.05 -0.18 -0.12 -0.05 11 6 -0.17 0.08 0.03 0.03 -0.08 -0.03 -0.04 -0.09 -0.04 12 8 -0.14 0.09 0.03 0.05 -0.06 0.06 0.07 -0.14 -0.07 13 1 -0.20 0.07 0.05 0.05 -0.05 -0.02 0.00 0.05 0.02 14 1 -0.15 0.06 0.04 0.02 -0.08 -0.03 -0.01 -0.05 -0.01 15 1 0.08 -0.21 -0.16 0.09 0.11 -0.21 0.28 -0.09 0.06 16 8 -0.03 -0.00 -0.03 -0.01 0.06 -0.03 -0.03 -0.06 0.04 17 6 -0.05 -0.03 0.01 0.00 -0.01 0.00 -0.08 -0.05 0.02 18 6 -0.07 -0.01 -0.00 0.03 -0.01 0.02 -0.10 0.01 -0.01 19 7 -0.05 0.01 -0.01 0.02 0.02 -0.04 -0.06 0.14 0.01 20 6 0.01 0.01 -0.05 0.00 0.01 -0.06 -0.02 0.01 -0.04 21 1 0.07 0.02 0.03 -0.01 0.02 -0.06 0.02 -0.04 -0.07 22 1 0.03 0.03 -0.13 -0.00 0.03 -0.03 -0.01 -0.05 -0.14 23 1 0.05 0.02 -0.04 -0.01 0.02 -0.08 0.06 -0.03 0.12 24 1 -0.03 0.02 0.05 0.10 0.02 0.09 -0.03 0.01 0.05 25 1 -0.11 -0.05 0.03 -0.05 -0.05 0.06 -0.11 -0.06 0.03 26 1 -0.02 -0.06 0.04 -0.02 -0.04 0.01 -0.05 -0.10 0.06 27 1 -0.07 0.01 0.03 -0.02 -0.04 0.02 -0.06 0.05 0.03 28 1 0.18 0.06 0.08 0.20 0.12 0.07 0.16 -0.02 0.02 19 20 21 A A A Frequencies -- 695.4131 725.5665 734.2998 Red. masses -- 2.9907 5.1013 7.0071 Frc consts -- 0.8521 1.5823 2.2260 IR Inten -- 5.7913 4.8728 5.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 0.04 -0.10 -0.13 0.03 0.02 0.10 2 6 -0.03 0.01 -0.01 -0.01 0.00 0.04 0.04 -0.00 0.02 3 6 -0.03 0.02 0.00 0.02 0.06 0.05 0.16 0.14 0.03 4 6 -0.02 0.00 0.00 0.04 0.02 -0.10 0.12 -0.07 0.12 5 6 0.02 -0.01 -0.01 0.04 -0.06 0.06 0.11 0.03 -0.11 6 6 -0.01 -0.04 -0.02 0.02 -0.10 -0.04 -0.03 -0.17 -0.04 7 6 -0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.00 -0.02 -0.07 8 1 0.02 0.02 0.02 0.09 0.09 -0.10 0.03 -0.02 0.12 9 1 -0.01 -0.04 -0.01 0.09 -0.06 -0.21 -0.05 -0.28 0.25 10 8 0.03 0.01 0.01 0.02 0.12 0.03 0.03 0.29 0.11 11 6 0.01 0.01 0.00 -0.08 0.02 0.02 -0.21 0.04 0.04 12 8 -0.01 0.01 0.00 -0.06 -0.07 -0.02 -0.14 -0.29 -0.15 13 1 0.01 -0.01 -0.01 -0.07 0.01 -0.01 -0.15 0.07 -0.02 14 1 0.01 0.00 -0.00 -0.14 0.05 0.00 -0.39 0.13 -0.00 15 1 -0.05 0.03 -0.00 0.02 0.06 0.06 0.26 0.13 -0.03 16 8 0.13 0.03 0.01 -0.01 -0.28 0.11 -0.02 0.13 -0.04 17 6 0.13 -0.16 -0.00 -0.08 -0.00 0.04 0.01 0.00 -0.01 18 6 -0.11 -0.15 -0.04 0.06 0.10 0.04 -0.02 -0.03 -0.01 19 7 -0.12 0.19 0.03 0.03 0.30 -0.01 -0.01 -0.11 0.00 20 6 -0.02 0.02 -0.03 -0.03 0.03 -0.08 0.01 -0.01 0.01 21 1 0.05 -0.05 -0.06 -0.12 -0.14 -0.40 0.05 0.06 0.14 22 1 0.00 -0.09 -0.22 -0.07 -0.13 -0.00 0.02 0.05 -0.02 23 1 0.12 -0.04 0.22 -0.03 -0.11 0.27 0.01 0.04 -0.13 24 1 -0.03 0.15 0.17 0.12 -0.19 -0.05 -0.02 0.08 0.04 25 1 -0.23 -0.44 0.16 0.21 0.20 -0.07 -0.10 -0.08 0.04 26 1 0.28 -0.43 0.22 -0.10 0.19 -0.09 -0.01 -0.08 0.04 27 1 0.08 0.19 0.15 0.04 -0.08 -0.08 -0.05 0.02 0.03 28 1 -0.03 0.02 -0.01 0.13 -0.16 -0.13 0.02 0.07 0.08 22 23 24 A A A Frequencies -- 747.1007 805.9871 821.4311 Red. masses -- 4.0953 2.1997 2.5444 Frc consts -- 1.3468 0.8419 1.0115 IR Inten -- 0.2824 38.0418 3.2856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.07 -0.02 0.19 -0.08 -0.00 0.01 2 6 0.04 0.04 -0.15 0.05 0.03 -0.04 -0.04 -0.02 -0.00 3 6 0.05 -0.01 0.09 -0.01 -0.01 -0.03 -0.07 -0.06 -0.03 4 6 0.08 0.08 -0.27 -0.02 -0.00 -0.01 -0.02 -0.03 -0.02 5 6 -0.04 -0.08 0.28 -0.01 -0.06 0.08 0.00 0.05 0.02 6 6 0.02 0.07 -0.08 -0.03 -0.05 -0.12 0.02 0.14 0.04 7 6 -0.01 -0.03 0.13 -0.03 0.02 -0.06 0.02 0.02 0.00 8 1 -0.02 -0.05 0.14 -0.13 -0.19 0.57 -0.03 -0.02 0.01 9 1 0.09 0.19 -0.45 -0.09 -0.25 0.45 -0.04 0.15 0.09 10 8 -0.03 0.07 -0.03 0.04 0.00 -0.01 0.05 0.06 0.03 11 6 -0.05 -0.03 -0.01 0.01 -0.00 -0.01 0.03 -0.01 0.00 12 8 0.01 -0.09 0.01 -0.02 0.07 0.02 0.03 -0.11 -0.03 13 1 -0.03 0.01 -0.00 -0.02 -0.06 -0.02 0.06 0.02 -0.01 14 1 -0.07 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.02 -0.00 15 1 0.00 -0.19 0.59 -0.11 -0.10 0.30 -0.12 -0.05 -0.03 16 8 0.01 0.07 -0.02 -0.02 -0.01 -0.02 0.06 0.05 -0.04 17 6 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.06 -0.01 0.06 18 6 -0.04 -0.03 -0.02 0.03 0.02 0.02 0.06 -0.08 0.11 19 7 -0.01 -0.08 0.01 -0.01 0.03 0.01 -0.09 0.03 0.04 20 6 0.01 -0.01 0.05 -0.03 -0.00 -0.12 -0.04 -0.01 -0.12 21 1 0.03 0.02 0.12 0.00 0.02 -0.06 0.01 0.01 -0.04 22 1 0.02 0.02 0.03 -0.02 0.01 -0.16 -0.02 -0.02 -0.22 23 1 0.02 0.02 -0.02 0.01 0.01 -0.13 0.02 -0.00 -0.08 24 1 -0.06 0.06 0.00 0.06 -0.01 0.03 -0.08 -0.44 -0.17 25 1 -0.07 -0.07 0.02 0.03 0.03 0.01 0.31 0.22 -0.14 26 1 0.03 -0.07 0.04 -0.04 0.02 -0.02 -0.08 0.31 -0.21 27 1 -0.02 0.06 0.03 -0.01 -0.08 -0.01 0.16 -0.40 -0.13 28 1 -0.13 0.02 -0.02 0.15 -0.02 0.18 -0.14 -0.06 0.03 25 26 27 A A A Frequencies -- 823.0051 848.2270 875.0152 Red. masses -- 4.1268 1.8732 2.7927 Frc consts -- 1.6469 0.7941 1.2598 IR Inten -- 22.4669 11.2730 7.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 -0.06 -0.01 -0.11 0.10 0.17 -0.10 2 6 0.02 0.00 0.01 -0.06 -0.04 0.08 0.11 0.03 0.01 3 6 -0.16 -0.19 -0.10 -0.00 0.02 0.06 0.03 -0.09 0.04 4 6 -0.08 -0.09 -0.05 0.01 0.03 -0.03 0.01 -0.02 -0.03 5 6 0.00 0.05 0.02 -0.01 -0.00 0.07 -0.01 -0.04 -0.00 6 6 -0.04 0.15 0.03 0.05 0.08 -0.09 -0.05 -0.07 -0.06 7 6 -0.05 0.06 0.00 0.05 -0.01 -0.07 -0.07 0.06 0.01 8 1 -0.19 -0.07 0.02 0.00 -0.13 0.39 -0.10 0.03 -0.01 9 1 -0.13 0.14 0.14 -0.10 -0.18 0.72 0.03 -0.15 0.08 10 8 0.20 0.13 0.08 -0.05 -0.00 -0.02 0.06 0.02 0.01 11 6 0.07 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 12 8 -0.00 -0.12 -0.03 0.04 -0.04 0.00 -0.04 0.08 0.02 13 1 0.08 -0.09 -0.07 0.01 0.05 0.02 -0.05 -0.11 -0.04 14 1 -0.02 -0.01 -0.03 0.01 0.02 0.01 -0.03 -0.05 -0.02 15 1 -0.39 -0.14 -0.05 0.10 0.13 -0.32 0.02 0.06 -0.34 16 8 -0.04 -0.10 0.03 0.01 -0.01 0.01 0.06 -0.01 -0.02 17 6 -0.03 -0.00 -0.04 0.00 0.02 -0.01 -0.04 -0.06 0.06 18 6 -0.04 0.08 -0.08 -0.00 -0.01 -0.01 -0.13 -0.02 0.05 19 7 0.08 -0.02 -0.04 0.02 -0.00 -0.02 -0.04 -0.05 -0.03 20 6 0.03 0.01 0.08 0.02 0.01 0.07 0.01 0.00 0.10 21 1 -0.01 -0.00 0.02 -0.02 -0.02 -0.01 0.04 0.01 0.15 22 1 0.02 0.01 0.17 0.01 -0.01 0.13 0.02 0.01 0.05 23 1 -0.01 -0.00 0.06 -0.02 -0.02 0.09 0.03 0.01 0.10 24 1 0.06 0.35 0.12 -0.00 0.01 0.00 -0.25 -0.32 -0.18 25 1 -0.22 -0.13 0.10 -0.02 -0.03 0.00 0.02 0.28 -0.17 26 1 0.10 -0.20 0.14 0.03 -0.01 0.02 -0.08 0.28 -0.18 27 1 -0.10 0.31 0.09 0.00 0.07 0.01 0.12 -0.28 -0.11 28 1 0.15 0.07 -0.01 -0.07 0.02 -0.12 0.23 0.17 -0.12 28 29 30 A A A Frequencies -- 891.6563 909.5819 930.7795 Red. masses -- 1.7237 3.9290 3.1961 Frc consts -- 0.8074 1.9152 1.6314 IR Inten -- 23.2017 28.8421 39.3635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.03 0.23 0.06 -0.01 0.17 0.14 2 6 -0.03 -0.03 0.08 -0.06 0.01 -0.03 -0.02 0.03 -0.05 3 6 0.02 0.07 -0.16 -0.02 0.06 0.04 -0.05 0.05 0.06 4 6 -0.01 -0.01 0.07 -0.00 0.05 0.01 -0.01 0.04 -0.00 5 6 0.00 0.01 0.01 0.02 0.04 0.01 0.02 0.04 0.00 6 6 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.04 -0.02 0.04 7 6 0.01 -0.02 -0.02 0.06 -0.13 -0.04 0.06 -0.12 -0.06 8 1 0.01 -0.03 0.02 0.08 -0.13 -0.01 0.02 -0.20 0.18 9 1 -0.05 -0.01 0.08 -0.25 0.10 -0.08 -0.24 0.16 -0.29 10 8 -0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.05 0.00 0.00 11 6 0.01 0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.04 -0.02 12 8 0.01 -0.01 -0.01 0.06 -0.05 -0.01 0.05 -0.04 -0.00 13 1 0.01 0.03 0.02 0.04 0.07 0.03 0.04 0.05 0.02 14 1 0.02 0.01 0.00 0.03 0.04 0.01 0.03 0.03 0.01 15 1 -0.11 -0.27 0.87 0.04 0.09 -0.08 -0.04 0.14 -0.18 16 8 0.03 -0.03 -0.00 -0.04 -0.11 -0.01 0.05 -0.12 -0.03 17 6 -0.00 -0.00 0.01 0.11 -0.23 0.03 -0.06 0.16 -0.02 18 6 -0.04 -0.02 0.01 0.05 0.25 -0.01 -0.09 -0.16 0.01 19 7 0.01 -0.00 -0.03 -0.03 -0.05 0.01 0.08 0.01 -0.02 20 6 0.02 0.01 0.06 -0.02 -0.01 -0.02 0.02 0.00 -0.01 21 1 -0.01 -0.01 0.01 0.05 0.03 0.11 -0.03 0.02 -0.05 22 1 0.01 -0.00 0.11 0.01 0.04 -0.10 0.00 0.00 0.09 23 1 -0.00 -0.01 0.08 0.03 0.02 -0.06 -0.03 0.00 -0.04 24 1 -0.06 -0.11 -0.04 -0.20 0.45 -0.14 0.07 -0.36 0.05 25 1 -0.01 0.07 -0.05 0.06 0.30 -0.05 -0.07 -0.11 -0.02 26 1 0.01 0.10 -0.05 0.08 -0.16 -0.04 0.13 0.33 -0.04 27 1 0.05 -0.03 -0.03 0.05 -0.40 0.02 0.09 0.39 -0.06 28 1 0.08 0.09 -0.08 0.07 0.15 0.08 0.16 0.08 0.15 31 32 33 A A A Frequencies -- 949.2582 954.8157 983.5132 Red. masses -- 4.9239 1.5996 3.7484 Frc consts -- 2.6141 0.8592 2.1363 IR Inten -- 36.8832 14.7027 19.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.00 -0.05 -0.04 -0.19 0.20 -0.01 2 6 0.01 -0.03 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.04 3 6 0.00 0.06 0.05 -0.00 -0.02 -0.00 0.13 -0.12 -0.03 4 6 0.02 0.00 -0.05 -0.00 -0.00 -0.00 0.07 -0.04 -0.01 5 6 -0.03 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.00 6 6 -0.02 0.02 0.07 -0.00 -0.03 0.09 0.03 -0.01 0.01 7 6 0.01 -0.02 -0.11 0.02 0.07 -0.12 -0.08 0.13 -0.00 8 1 -0.15 -0.28 0.49 -0.10 -0.20 0.75 -0.09 0.10 0.20 9 1 -0.09 0.20 -0.31 0.14 0.15 -0.51 0.34 -0.09 -0.05 10 8 0.10 -0.20 -0.09 -0.02 0.04 0.03 0.04 -0.03 -0.02 11 6 0.13 0.36 0.14 -0.03 -0.08 -0.03 -0.05 0.06 0.03 12 8 -0.20 -0.12 -0.03 0.04 0.03 0.01 -0.05 0.03 -0.00 13 1 0.12 0.33 0.13 -0.03 -0.08 -0.03 -0.07 -0.02 -0.01 14 1 0.02 0.05 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.01 15 1 0.06 0.10 -0.10 -0.02 -0.01 -0.01 0.42 -0.23 0.00 16 8 0.01 0.02 -0.00 -0.00 0.03 0.00 -0.08 -0.15 0.00 17 6 -0.01 -0.03 0.02 0.01 -0.03 0.01 0.12 0.10 -0.06 18 6 -0.03 0.02 -0.00 0.00 0.02 -0.00 0.13 -0.05 0.02 19 7 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.04 -0.03 0.04 20 6 0.01 0.01 0.03 0.01 0.01 0.02 -0.02 -0.01 -0.04 21 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.07 22 1 0.00 -0.00 0.05 0.00 -0.01 0.03 -0.01 0.01 -0.12 23 1 -0.01 -0.00 0.03 -0.00 -0.01 0.04 0.02 0.01 -0.05 24 1 -0.03 -0.02 -0.02 -0.01 0.03 -0.01 0.01 0.12 -0.00 25 1 -0.04 0.06 -0.03 -0.01 0.03 -0.01 0.17 -0.13 0.05 26 1 -0.05 0.00 -0.02 -0.03 -0.04 -0.00 0.29 0.07 0.04 27 1 0.01 -0.09 -0.01 -0.00 -0.08 0.00 0.06 0.28 0.03 28 1 0.08 0.03 -0.03 -0.01 0.00 -0.06 -0.25 0.13 0.01 34 35 36 A A A Frequencies -- 1016.7856 1037.0026 1059.0915 Red. masses -- 2.8463 3.3221 4.9441 Frc consts -- 1.7337 2.1049 3.2674 IR Inten -- 10.3358 136.8783 140.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 -0.11 -0.08 0.05 0.01 0.01 0.02 -0.02 2 6 0.04 0.00 0.03 -0.05 -0.02 0.01 0.03 -0.03 0.00 3 6 -0.02 0.03 0.00 0.02 -0.03 -0.01 0.03 0.01 0.01 4 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.09 0.02 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 -0.04 -0.03 6 6 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.03 -0.01 7 6 0.03 -0.03 -0.02 -0.03 0.05 0.00 0.04 0.02 0.01 8 1 -0.00 -0.09 0.05 0.00 0.07 0.07 0.03 0.01 0.04 9 1 -0.15 0.04 -0.03 0.15 -0.03 0.01 0.30 -0.13 -0.02 10 8 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.14 0.13 0.09 11 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.41 -0.08 -0.14 12 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.21 -0.06 0.02 13 1 0.02 -0.00 0.00 -0.02 0.01 -0.00 0.20 -0.10 0.05 14 1 0.03 -0.00 -0.00 -0.04 0.01 0.01 0.53 -0.15 -0.08 15 1 -0.15 0.06 0.04 0.15 -0.08 0.01 0.35 -0.10 0.02 16 8 0.08 -0.01 0.02 0.21 0.02 -0.01 -0.02 -0.01 0.01 17 6 -0.19 0.04 -0.03 -0.24 -0.10 -0.04 0.02 0.01 -0.03 18 6 0.22 -0.00 0.02 -0.07 0.09 0.05 -0.02 -0.01 0.03 19 7 -0.15 -0.05 0.04 0.11 -0.03 0.10 0.01 -0.01 0.03 20 6 -0.09 -0.03 0.02 0.04 -0.02 -0.13 0.01 -0.01 -0.03 21 1 0.19 0.03 0.41 -0.14 0.03 -0.24 -0.03 0.01 -0.05 22 1 0.00 0.03 -0.46 -0.02 0.04 0.29 -0.01 0.01 0.06 23 1 0.18 0.06 -0.01 -0.18 -0.03 -0.25 -0.04 -0.01 -0.06 24 1 0.30 0.06 0.11 -0.32 0.10 -0.15 -0.15 0.02 -0.07 25 1 0.12 -0.16 0.13 0.32 -0.04 0.03 0.12 -0.02 0.00 26 1 0.02 -0.06 0.11 0.06 -0.20 0.13 0.07 -0.03 0.03 27 1 -0.26 0.19 0.07 -0.27 0.20 0.09 -0.03 0.08 0.02 28 1 0.17 -0.05 -0.08 -0.18 -0.16 0.09 -0.02 0.02 -0.02 37 38 39 A A A Frequencies -- 1068.9817 1117.6597 1141.8871 Red. masses -- 2.2844 2.6131 1.5188 Frc consts -- 1.5380 1.9232 1.1668 IR Inten -- 33.4922 37.3877 9.1924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 0.11 0.11 -0.01 -0.03 0.02 0.00 0.00 2 6 -0.08 -0.01 -0.04 -0.04 0.03 -0.00 -0.00 -0.01 -0.01 3 6 0.02 -0.05 -0.01 -0.05 -0.14 -0.05 -0.01 0.02 0.00 4 6 -0.01 0.03 0.01 -0.09 0.14 0.03 -0.02 0.03 0.01 5 6 0.01 0.00 0.00 0.15 0.07 0.05 -0.02 -0.02 -0.01 6 6 0.04 0.00 0.01 -0.02 -0.10 -0.04 0.01 0.01 0.00 7 6 -0.04 0.05 0.02 -0.03 0.09 0.03 -0.01 -0.01 -0.00 8 1 0.02 0.11 0.01 0.31 0.38 0.18 -0.09 -0.08 -0.04 9 1 0.25 -0.07 0.01 -0.28 -0.01 -0.05 0.17 -0.05 0.01 10 8 -0.02 0.01 0.00 -0.06 -0.04 -0.03 -0.01 0.02 -0.05 11 6 0.03 -0.00 -0.01 -0.01 0.01 0.01 0.05 -0.08 0.16 12 8 -0.01 -0.02 -0.00 0.04 -0.08 -0.02 -0.01 0.03 -0.04 13 1 0.03 0.04 0.02 0.14 0.37 0.13 0.62 -0.06 -0.36 14 1 0.04 0.01 0.00 0.00 0.13 0.04 -0.57 0.23 -0.08 15 1 0.34 -0.15 -0.02 0.37 -0.29 -0.04 0.06 -0.01 0.01 16 8 0.11 -0.02 -0.04 -0.03 0.02 0.02 -0.01 -0.00 0.00 17 6 -0.09 -0.04 0.08 0.01 0.01 -0.02 0.00 0.00 -0.01 18 6 0.05 0.03 -0.10 -0.02 -0.01 0.03 -0.00 -0.00 0.01 19 7 0.00 0.02 -0.12 -0.01 -0.00 0.02 -0.00 0.00 -0.00 20 6 -0.01 0.02 0.09 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 21 1 0.07 -0.02 0.11 0.01 0.01 0.03 0.00 0.01 0.03 22 1 0.02 -0.01 -0.13 -0.00 0.01 -0.02 0.00 0.01 0.00 23 1 0.11 0.02 0.15 0.00 0.00 -0.02 -0.00 0.00 -0.02 24 1 0.49 -0.07 0.21 -0.08 -0.05 -0.04 -0.01 -0.01 -0.01 25 1 -0.40 0.10 -0.02 0.08 -0.01 0.00 0.01 0.00 -0.00 26 1 -0.19 0.13 -0.08 0.04 -0.04 0.02 0.01 -0.00 0.00 27 1 0.08 -0.22 -0.08 -0.05 0.05 0.03 -0.01 0.01 0.00 28 1 -0.08 -0.05 0.12 0.24 0.01 -0.04 0.04 0.02 -0.01 40 41 42 A A A Frequencies -- 1148.6980 1157.5663 1173.7015 Red. masses -- 1.5490 1.4612 1.9555 Frc consts -- 1.2043 1.1536 1.5871 IR Inten -- 0.5526 10.6291 6.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.02 0.02 -0.00 0.02 0.04 -0.08 2 6 -0.04 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.03 3 6 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 4 6 -0.05 0.04 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.06 0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.01 6 6 0.09 0.01 0.02 0.02 -0.00 0.00 0.01 -0.01 -0.00 7 6 -0.11 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 8 1 -0.48 -0.35 -0.19 -0.12 -0.09 -0.05 -0.07 -0.06 0.00 9 1 0.61 -0.15 0.03 0.13 -0.04 0.00 0.04 -0.02 -0.00 10 8 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 -0.03 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 8 0.04 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 13 1 -0.10 0.13 0.12 0.01 0.03 0.02 0.02 0.05 0.02 14 1 0.12 0.02 0.04 0.01 0.01 0.01 -0.00 0.00 0.00 15 1 0.05 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.00 0.01 16 8 -0.02 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.03 17 6 0.01 -0.00 -0.02 -0.01 0.02 0.01 -0.01 0.04 0.15 18 6 -0.01 -0.00 0.03 -0.00 -0.01 0.00 -0.02 -0.04 -0.12 19 7 -0.02 0.02 -0.00 0.04 -0.11 0.04 0.07 0.02 0.13 20 6 -0.00 -0.03 0.01 -0.04 0.13 -0.04 -0.03 -0.05 -0.06 21 1 0.00 0.06 0.14 0.08 -0.24 -0.43 0.05 0.05 0.17 22 1 0.01 0.07 0.03 -0.06 -0.31 -0.30 -0.00 0.07 -0.09 23 1 -0.02 0.03 -0.15 0.14 -0.10 0.65 0.04 0.03 -0.19 24 1 -0.03 -0.07 -0.02 -0.09 0.11 -0.02 -0.09 0.43 0.04 25 1 0.06 0.02 -0.00 0.01 -0.02 0.01 -0.15 -0.26 0.05 26 1 0.06 -0.03 0.02 -0.03 0.03 -0.01 -0.47 0.14 -0.11 27 1 -0.03 0.06 0.02 -0.01 -0.01 -0.00 0.43 -0.07 -0.19 28 1 0.17 0.07 -0.03 0.06 -0.02 0.01 -0.07 -0.23 0.03 43 44 45 A A A Frequencies -- 1204.5749 1210.1925 1222.1453 Red. masses -- 1.4576 1.5299 1.4223 Frc consts -- 1.2461 1.3202 1.2516 IR Inten -- 2.0560 1.7205 5.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.02 -0.02 -0.00 -0.02 -0.05 -0.00 -0.00 2 6 0.10 -0.01 0.01 0.02 -0.02 0.02 0.10 -0.02 0.02 3 6 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 4 6 0.01 0.04 0.01 0.02 0.00 0.00 -0.00 0.05 0.02 5 6 0.05 0.02 0.02 0.01 0.01 0.01 0.09 0.02 0.02 6 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 7 6 -0.01 0.02 0.01 0.00 0.01 -0.00 -0.02 0.03 0.01 8 1 -0.11 -0.07 -0.05 0.00 0.01 0.02 -0.13 -0.06 -0.03 9 1 0.05 -0.06 -0.01 0.03 -0.02 -0.00 -0.02 -0.03 -0.02 10 8 -0.03 -0.01 0.02 -0.00 -0.00 0.02 -0.05 -0.01 -0.04 11 6 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.01 12 8 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.02 -0.03 0.01 13 1 0.19 0.53 0.20 0.12 0.35 0.13 -0.09 -0.30 -0.12 14 1 -0.14 -0.39 -0.16 -0.12 -0.34 -0.14 0.17 0.54 0.20 15 1 -0.41 0.12 -0.03 -0.18 0.05 -0.00 -0.37 0.10 -0.02 16 8 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 17 6 -0.01 0.01 0.02 0.02 -0.03 -0.05 -0.00 -0.00 -0.02 18 6 0.05 -0.01 -0.02 -0.07 0.04 0.02 -0.01 -0.01 -0.03 19 7 -0.07 -0.01 -0.02 0.13 0.02 0.01 0.03 0.01 0.00 20 6 0.06 0.02 0.01 -0.10 -0.03 -0.00 -0.01 -0.01 -0.00 21 1 -0.12 0.01 -0.20 0.18 -0.02 0.31 0.02 0.00 0.04 22 1 0.01 -0.02 0.24 -0.01 0.03 -0.40 0.00 0.01 -0.05 23 1 -0.14 -0.04 0.01 0.23 0.07 -0.01 0.03 0.01 -0.01 24 1 -0.01 0.14 -0.00 0.10 -0.27 0.03 0.01 0.05 0.01 25 1 0.02 -0.07 0.02 -0.09 0.19 -0.06 -0.10 0.03 -0.03 26 1 -0.03 0.04 -0.01 0.19 -0.02 0.01 0.24 0.19 -0.04 27 1 -0.03 -0.09 0.00 -0.06 0.09 0.04 -0.24 -0.20 0.09 28 1 -0.14 0.08 -0.01 -0.28 -0.12 0.04 -0.31 -0.02 0.02 46 47 48 A A A Frequencies -- 1225.9157 1263.4604 1287.3864 Red. masses -- 1.2024 4.8570 1.4337 Frc consts -- 1.0646 4.5681 1.4000 IR Inten -- 6.2190 301.5879 10.2872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.01 -0.02 0.00 0.01 0.02 0.05 -0.05 2 6 0.04 -0.00 0.01 0.16 -0.16 -0.02 0.02 0.02 0.03 3 6 0.00 -0.01 -0.00 -0.14 0.09 0.01 -0.01 0.01 -0.00 4 6 0.00 0.02 0.01 -0.09 0.24 0.07 -0.03 0.00 -0.00 5 6 0.04 0.01 0.01 -0.19 -0.09 -0.06 -0.00 -0.02 -0.01 6 6 -0.00 -0.02 -0.01 -0.21 -0.02 -0.04 -0.01 -0.01 -0.00 7 6 -0.01 0.01 0.00 0.17 0.08 0.05 0.02 0.00 0.00 8 1 -0.05 -0.02 -0.02 0.10 0.00 0.01 -0.12 -0.12 -0.05 9 1 -0.03 -0.01 -0.01 0.55 -0.29 -0.01 -0.07 0.01 -0.01 10 8 -0.02 -0.00 -0.01 0.14 -0.03 0.01 0.01 0.00 0.00 11 6 0.01 0.00 0.00 -0.09 0.03 -0.00 -0.00 -0.00 0.00 12 8 -0.01 -0.01 0.00 0.12 -0.08 -0.01 0.01 -0.00 -0.00 13 1 -0.02 -0.09 -0.04 -0.12 0.02 0.03 0.01 0.02 0.01 14 1 0.06 0.18 0.07 0.09 0.05 0.08 0.00 0.00 0.00 15 1 -0.18 0.05 -0.01 0.32 -0.06 0.04 0.15 -0.05 0.02 16 8 -0.00 -0.01 -0.04 -0.01 -0.02 -0.02 -0.03 0.02 0.02 17 6 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 -0.03 -0.03 18 6 0.00 0.05 0.06 0.00 0.00 0.00 0.00 0.03 -0.05 19 7 -0.01 -0.02 -0.03 0.00 -0.00 -0.01 -0.05 -0.04 0.10 20 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.06 0.01 -0.05 21 1 0.01 -0.02 -0.01 0.03 -0.01 0.02 -0.08 0.03 -0.15 22 1 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.05 0.24 23 1 0.01 -0.00 0.04 0.01 0.00 0.02 -0.16 -0.06 0.00 24 1 0.11 -0.24 0.01 -0.04 0.04 -0.01 0.45 -0.35 0.15 25 1 0.14 0.07 0.01 0.05 -0.03 0.01 -0.38 0.27 -0.08 26 1 -0.37 -0.42 0.09 -0.01 0.00 -0.00 0.14 0.01 -0.01 27 1 0.47 0.45 -0.17 0.04 0.03 -0.01 0.04 0.09 -0.00 28 1 -0.10 0.04 -0.01 -0.30 0.17 -0.03 -0.08 -0.40 0.13 49 50 51 A A A Frequencies -- 1301.3029 1333.3808 1359.6293 Red. masses -- 1.4497 1.2849 1.4541 Frc consts -- 1.4464 1.3460 1.5837 IR Inten -- 9.4704 2.7056 28.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.03 0.01 0.00 0.08 -0.02 0.01 2 6 0.07 0.08 0.04 0.01 0.01 0.00 -0.03 -0.08 -0.03 3 6 -0.03 0.03 0.00 0.00 -0.01 -0.00 -0.02 0.03 0.01 4 6 -0.07 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.00 5 6 0.04 -0.08 -0.02 -0.01 0.01 0.00 0.04 -0.05 -0.01 6 6 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.03 0.01 7 6 0.03 0.04 0.02 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 1 -0.44 -0.36 -0.19 0.00 -0.01 -0.01 0.03 0.08 0.04 9 1 -0.48 0.16 -0.02 0.05 -0.03 -0.00 -0.11 0.09 0.01 10 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 1 0.03 0.08 0.03 0.00 -0.00 -0.00 -0.02 0.01 0.02 14 1 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 15 1 0.49 -0.15 0.03 -0.03 0.00 -0.00 0.03 0.01 0.01 16 8 0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 17 6 -0.00 0.01 0.00 -0.02 0.00 -0.02 -0.03 -0.01 -0.01 18 6 0.00 -0.01 0.01 0.07 -0.09 0.06 0.04 -0.05 0.00 19 7 0.02 0.01 -0.04 0.01 0.03 -0.05 -0.00 0.01 0.08 20 6 -0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 0.00 -0.02 21 1 0.02 -0.01 0.04 -0.02 -0.01 -0.02 -0.01 -0.00 -0.04 22 1 0.00 0.02 -0.07 0.02 0.02 -0.05 -0.01 -0.02 0.01 23 1 0.04 0.02 -0.00 0.01 0.02 -0.03 -0.03 -0.01 -0.03 24 1 -0.11 0.08 -0.04 -0.37 0.33 -0.12 -0.04 0.11 0.00 25 1 0.08 -0.04 0.01 -0.36 0.51 -0.18 -0.37 0.39 -0.14 26 1 -0.03 -0.03 0.01 -0.06 -0.14 0.05 -0.02 -0.00 -0.01 27 1 -0.03 -0.04 0.01 0.02 0.12 -0.02 0.04 0.14 -0.02 28 1 -0.16 0.06 -0.02 0.16 -0.44 0.15 -0.27 0.68 -0.21 52 53 54 A A A Frequencies -- 1361.6441 1387.2332 1414.2083 Red. masses -- 1.3452 3.0145 1.6921 Frc consts -- 1.4694 3.4179 1.9939 IR Inten -- 3.9633 49.8183 20.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.10 -0.11 -0.01 -0.14 -0.02 -0.01 2 6 -0.00 -0.04 -0.02 0.04 0.23 0.07 -0.01 -0.05 -0.04 3 6 -0.01 0.01 0.00 0.08 -0.07 -0.01 -0.04 -0.01 -0.01 4 6 0.01 -0.00 0.00 -0.08 0.01 -0.01 0.09 0.03 0.02 5 6 0.02 -0.03 -0.01 -0.12 0.16 0.04 0.04 -0.06 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.08 -0.03 -0.04 0.01 -0.00 7 6 -0.00 0.02 0.01 0.03 -0.11 -0.03 0.05 0.06 0.03 8 1 -0.01 0.02 0.00 0.03 -0.12 -0.05 -0.17 -0.11 -0.08 9 1 -0.06 0.04 0.01 0.18 -0.16 -0.03 -0.05 0.02 0.00 10 8 -0.01 0.00 0.00 0.04 -0.01 -0.00 -0.02 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 12 8 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.02 0.01 0.00 13 1 -0.01 0.01 0.01 0.06 -0.04 -0.07 -0.04 0.01 0.03 14 1 -0.01 0.00 -0.00 0.04 -0.02 0.02 -0.02 0.03 -0.00 15 1 -0.00 0.01 0.00 0.01 -0.04 -0.02 -0.09 -0.00 -0.02 16 8 -0.04 0.04 0.01 0.01 0.02 -0.01 0.01 0.02 0.01 17 6 -0.04 -0.12 0.03 -0.03 -0.07 0.01 0.01 -0.01 -0.01 18 6 0.03 0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.02 19 7 -0.01 -0.00 -0.04 0.02 0.01 0.07 0.04 -0.00 0.07 20 6 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 21 1 -0.02 -0.01 -0.03 -0.02 -0.04 -0.06 -0.01 -0.02 -0.02 22 1 0.01 -0.00 -0.03 0.01 -0.00 -0.10 0.00 0.03 -0.07 23 1 -0.01 0.01 -0.01 -0.01 0.03 -0.11 0.03 0.02 -0.07 24 1 -0.07 0.13 -0.03 0.05 0.07 0.04 0.14 -0.04 0.08 25 1 0.14 -0.11 0.04 -0.15 0.18 -0.07 -0.04 0.07 -0.04 26 1 0.42 0.56 -0.19 0.18 0.22 -0.08 0.04 -0.01 0.01 27 1 0.35 0.48 -0.07 0.15 0.25 -0.03 0.01 -0.02 -0.01 28 1 0.01 -0.14 0.06 0.13 0.60 -0.29 0.88 0.15 -0.16 55 56 57 A A A Frequencies -- 1425.8839 1453.3723 1469.8520 Red. masses -- 1.3299 1.1678 3.5463 Frc consts -- 1.5931 1.4533 4.5141 IR Inten -- 2.6958 6.7385 125.5657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.11 -0.02 0.01 2 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.17 0.11 0.02 3 6 0.04 0.02 0.01 0.01 -0.00 0.00 -0.10 -0.08 -0.04 4 6 -0.02 -0.05 -0.02 -0.01 0.00 -0.00 0.25 -0.05 0.02 5 6 -0.03 -0.03 -0.02 -0.00 0.00 -0.00 0.04 0.07 0.03 6 6 -0.01 0.03 0.01 0.01 -0.00 0.00 -0.18 -0.01 -0.03 7 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.20 0.04 0.04 8 1 0.09 0.07 0.03 0.01 0.01 -0.00 -0.31 -0.41 -0.18 9 1 0.02 0.02 0.01 -0.02 0.00 -0.00 0.32 -0.19 -0.02 10 8 0.06 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 11 6 -0.03 -0.10 -0.04 0.00 0.00 0.00 0.01 -0.03 -0.01 12 8 -0.04 0.03 0.01 0.00 -0.00 -0.00 -0.06 0.03 0.00 13 1 0.21 0.60 0.23 0.00 -0.01 -0.01 -0.06 0.12 0.15 14 1 0.21 0.62 0.25 0.00 -0.01 -0.00 -0.05 0.23 0.02 15 1 -0.00 0.04 0.01 -0.01 0.01 -0.00 0.07 -0.17 -0.04 16 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 19 7 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.02 20 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.11 0.01 0.00 -0.01 21 1 0.00 -0.00 0.00 0.32 0.15 0.49 0.00 0.07 0.09 22 1 -0.00 0.00 0.00 -0.14 -0.03 0.56 -0.01 -0.01 0.05 23 1 0.01 0.00 -0.00 0.14 -0.16 0.45 -0.04 -0.05 0.11 24 1 0.01 -0.00 0.01 0.01 0.10 0.05 -0.09 0.00 -0.06 25 1 -0.00 0.01 -0.00 0.06 0.08 -0.06 -0.03 -0.03 0.03 26 1 0.00 -0.00 0.00 0.04 0.02 0.00 -0.03 0.03 -0.02 27 1 0.00 -0.00 -0.00 0.03 0.02 -0.02 -0.01 0.04 0.02 28 1 0.06 0.01 -0.01 0.07 0.03 -0.02 -0.39 0.04 0.03 58 59 60 A A A Frequencies -- 1493.4435 1504.6923 1509.1617 Red. masses -- 1.0521 1.0943 1.0482 Frc consts -- 1.3826 1.4598 1.4066 IR Inten -- 12.8757 14.1547 10.7658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 9 1 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.01 -0.00 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 14 1 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 15 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 18 6 -0.01 -0.01 -0.00 -0.06 -0.05 -0.00 0.01 0.00 -0.00 19 7 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 20 6 -0.02 0.05 0.02 0.01 -0.01 0.01 -0.04 -0.03 0.00 21 1 0.51 -0.42 -0.05 -0.16 0.05 -0.08 0.02 -0.27 -0.32 22 1 -0.13 -0.47 0.22 0.05 0.16 -0.08 0.01 0.49 0.29 23 1 -0.00 0.20 -0.44 0.05 -0.01 0.04 0.65 0.18 -0.04 24 1 0.06 0.07 0.09 0.31 0.35 0.46 0.00 -0.03 -0.02 25 1 0.10 0.06 -0.07 0.50 0.30 -0.34 -0.04 -0.01 0.02 26 1 -0.05 0.01 -0.03 -0.11 0.03 -0.08 0.10 -0.03 0.07 27 1 -0.04 0.02 0.04 -0.10 0.07 0.09 0.08 -0.07 -0.08 28 1 -0.02 -0.03 0.01 -0.05 -0.03 0.01 -0.03 -0.00 0.01 61 62 63 A A A Frequencies -- 1525.1298 1531.3465 1541.1650 Red. masses -- 2.7275 1.0894 1.1949 Frc consts -- 3.7379 1.5052 1.6722 IR Inten -- 153.6689 1.1469 12.4945 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 2 6 -0.16 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.01 -0.00 3 6 0.13 -0.09 -0.01 0.00 -0.00 -0.00 -0.03 0.02 0.00 4 6 0.03 0.17 0.06 0.00 0.00 0.00 0.02 -0.05 -0.01 5 6 -0.16 -0.07 -0.05 -0.00 0.00 0.00 0.05 0.02 0.01 6 6 0.13 -0.07 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 7 6 0.04 0.08 0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 8 1 -0.33 -0.23 -0.12 -0.01 -0.01 -0.00 0.03 0.02 0.01 9 1 -0.43 0.11 -0.02 -0.00 -0.00 -0.00 0.09 -0.03 0.00 10 8 0.04 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 11 6 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.08 0.02 0.01 12 8 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.00 13 1 0.23 0.05 -0.23 0.01 0.00 -0.01 0.48 0.03 -0.50 14 1 0.30 -0.10 0.14 0.01 -0.00 0.00 0.58 -0.29 0.24 15 1 -0.47 0.11 -0.03 -0.00 -0.00 0.00 0.10 -0.03 0.01 16 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.06 0.05 0.00 0.00 -0.00 -0.00 18 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 19 7 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 21 1 -0.00 -0.01 -0.02 -0.00 0.02 0.03 -0.00 -0.00 -0.00 22 1 0.00 0.02 0.01 0.00 -0.11 -0.07 0.00 0.00 0.00 23 1 0.02 0.01 -0.00 -0.13 -0.01 -0.04 0.00 0.00 0.00 24 1 0.00 0.03 0.02 0.05 0.10 0.10 0.00 -0.00 -0.00 25 1 0.03 0.02 -0.02 0.12 0.06 -0.08 -0.00 -0.00 0.00 26 1 -0.04 0.01 -0.02 0.51 -0.22 0.38 -0.00 0.00 -0.00 27 1 -0.03 0.02 0.03 0.39 -0.37 -0.41 -0.00 0.00 0.00 28 1 -0.07 -0.00 0.02 -0.04 0.01 -0.00 0.01 -0.00 -0.00 64 65 66 A A A Frequencies -- 1644.8380 1664.6661 2961.4095 Red. masses -- 7.1396 7.7839 1.0828 Frc consts -- 11.3807 12.7086 5.5952 IR Inten -- 5.0650 0.0609 50.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.02 -0.03 -0.01 -0.01 -0.03 -0.08 2 6 0.13 -0.16 -0.04 0.13 0.25 0.11 -0.00 -0.00 -0.00 3 6 -0.31 0.10 -0.01 -0.24 -0.10 -0.07 0.00 0.00 0.00 4 6 0.25 -0.08 0.01 0.34 0.25 0.13 -0.00 -0.00 -0.00 5 6 -0.27 0.33 0.08 -0.03 -0.29 -0.11 0.00 0.00 0.00 6 6 0.30 -0.22 -0.03 0.09 0.13 0.06 0.00 -0.00 -0.00 7 6 -0.08 0.08 0.01 -0.23 -0.25 -0.12 0.00 0.00 0.00 8 1 -0.14 0.03 -0.00 0.37 0.25 0.13 -0.00 0.00 0.00 9 1 -0.42 -0.00 -0.06 -0.01 0.19 0.06 0.00 0.00 0.00 10 8 0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.06 -0.02 -0.05 -0.00 -0.01 -0.00 -0.00 0.00 12 8 -0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 13 1 0.03 0.10 0.06 0.01 0.05 -0.04 0.00 -0.00 0.00 14 1 0.03 0.20 0.06 0.08 0.02 0.06 0.00 0.00 -0.01 15 1 0.40 -0.15 0.01 0.14 -0.25 -0.07 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 0.01 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 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 22 1 0.00 0.00 -0.01 0.00 0.02 0.01 0.02 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.02 0.06 0.02 24 1 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 25 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 26 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.01 0.01 27 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 -0.01 28 1 0.06 -0.02 0.01 -0.14 -0.01 -0.00 0.07 0.34 0.93 67 68 69 A A A Frequencies -- 2978.3125 3000.9343 3023.3284 Red. masses -- 1.0552 1.0675 1.0576 Frc consts -- 5.5146 5.6642 5.6954 IR Inten -- 40.6271 126.1250 71.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 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 1 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 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.05 0.01 -0.06 0.00 0.00 -0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.15 0.12 -0.18 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.40 -0.20 0.85 -0.00 -0.00 0.01 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 -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 -0.05 0.04 -0.02 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 -0.05 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.11 -0.18 0.11 -0.00 -0.00 0.00 0.01 0.01 -0.01 22 1 0.19 -0.05 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.00 23 1 -0.23 0.86 0.32 0.00 -0.00 -0.00 0.01 -0.03 -0.01 24 1 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.06 25 1 0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.04 -0.08 -0.15 26 1 0.02 -0.02 -0.04 -0.00 0.00 0.01 0.18 -0.26 -0.46 27 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.43 -0.17 0.65 28 1 -0.00 -0.02 -0.06 0.00 0.00 0.01 -0.00 0.01 0.01 70 71 72 A A A Frequencies -- 3039.2121 3060.2433 3076.2010 Red. masses -- 1.0741 1.1005 1.0811 Frc consts -- 5.8456 6.0724 6.0277 IR Inten -- 33.3356 50.7093 24.9698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 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 1 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 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.02 0.03 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 18 6 -0.03 -0.04 -0.05 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 19 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.07 0.03 21 1 0.00 0.00 -0.00 -0.05 -0.06 0.04 0.46 0.59 -0.41 22 1 -0.01 0.00 -0.00 0.04 -0.00 0.01 -0.42 0.05 -0.07 23 1 0.01 -0.04 -0.02 0.01 -0.02 -0.01 -0.07 0.24 0.10 24 1 0.14 0.07 -0.19 0.17 0.09 -0.22 -0.01 -0.01 0.02 25 1 0.19 0.42 0.73 0.07 0.16 0.28 0.02 0.03 0.05 26 1 0.14 -0.21 -0.34 -0.23 0.34 0.54 -0.03 0.04 0.06 27 1 -0.05 0.02 -0.06 0.31 -0.14 0.45 0.03 -0.01 0.04 28 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 73 74 75 A A A Frequencies -- 3106.8056 3110.5245 3120.0491 Red. masses -- 1.1027 1.1003 1.1007 Frc consts -- 6.2708 6.2723 6.3132 IR Inten -- 33.1027 21.5755 25.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 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 1 -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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.04 0.04 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.60 -0.44 0.62 0.01 -0.00 0.01 -0.00 0.00 -0.00 14 1 -0.11 -0.04 0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 -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 -0.02 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.04 0.01 -0.08 -0.01 -0.00 0.02 19 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.09 -0.01 0.01 21 1 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.23 0.32 -0.22 22 1 0.00 -0.00 0.00 0.21 -0.04 0.04 0.83 -0.14 0.14 23 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.02 24 1 0.01 0.00 -0.01 -0.54 -0.29 0.66 0.12 0.06 -0.14 25 1 -0.00 -0.00 -0.00 0.08 0.16 0.26 -0.02 -0.03 -0.06 26 1 0.00 -0.00 -0.00 -0.05 0.07 0.11 0.01 -0.02 -0.02 27 1 -0.00 0.00 -0.00 0.05 -0.02 0.07 -0.01 0.00 -0.01 28 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3190.6493 3193.7595 3212.7073 Red. masses -- 1.0914 1.0901 1.0922 Frc consts -- 6.5463 6.5511 6.6418 IR Inten -- 1.4097 2.6913 1.3529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.03 -0.08 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.01 -0.01 -0.02 -0.07 -0.03 -0.01 -0.03 -0.01 7 6 -0.00 0.00 0.00 -0.02 0.02 0.00 0.06 -0.06 -0.01 8 1 0.04 -0.05 -0.01 0.23 -0.24 -0.05 -0.64 0.68 0.13 9 1 0.06 0.17 0.07 0.27 0.82 0.31 0.10 0.30 0.12 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.28 0.87 0.33 -0.06 -0.18 -0.07 -0.00 -0.00 -0.00 16 8 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 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -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 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 Molecular mass: 207.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1025.074603 5637.487726 6085.854077 X 0.999985 0.002540 -0.004841 Y -0.002554 0.999992 -0.003054 Z 0.004834 0.003067 0.999984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08450 0.01536 0.01423 Rotational constants (GHZ): 1.76059 0.32013 0.29655 Zero-point vibrational energy 601084.5 (Joules/Mol) 143.66265 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.91 92.20 130.16 161.85 200.91 (Kelvin) 251.22 295.22 318.50 363.41 407.75 489.77 509.98 606.58 617.43 690.32 830.66 885.45 965.50 1000.54 1043.93 1056.49 1074.91 1159.64 1181.86 1184.12 1220.41 1258.95 1282.89 1308.69 1339.18 1365.77 1373.77 1415.06 1462.93 1492.02 1523.80 1538.03 1608.06 1642.92 1652.72 1665.48 1688.69 1733.11 1741.20 1758.39 1763.82 1817.84 1852.26 1872.28 1918.44 1956.20 1959.10 1995.92 2034.73 2051.53 2091.08 2114.79 2148.73 2164.92 2171.35 2194.32 2203.27 2217.39 2366.56 2395.08 4260.81 4285.13 4317.68 4349.90 4372.75 4403.01 4425.97 4470.00 4475.35 4489.05 4590.63 4595.11 4622.37 Zero-point correction= 0.228941 (Hartree/Particle) Thermal correction to Energy= 0.241628 Thermal correction to Enthalpy= 0.242572 Thermal correction to Gibbs Free Energy= 0.188942 Sum of electronic and zero-point Energies= -707.351198 Sum of electronic and thermal Energies= -707.338511 Sum of electronic and thermal Enthalpies= -707.337567 Sum of electronic and thermal Free Energies= -707.391196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.624 48.923 112.873 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.888 Rotational 0.889 2.981 31.931 Vibrational 149.846 42.962 39.054 Vibration 1 0.594 1.983 5.541 Vibration 2 0.597 1.971 4.327 Vibration 3 0.602 1.956 3.650 Vibration 4 0.607 1.939 3.225 Vibration 5 0.615 1.914 2.809 Vibration 6 0.627 1.874 2.385 Vibration 7 0.640 1.833 2.086 Vibration 8 0.648 1.809 1.948 Vibration 9 0.664 1.758 1.712 Vibration 10 0.682 1.704 1.513 Vibration 11 0.720 1.595 1.210 Vibration 12 0.730 1.566 1.146 Vibration 13 0.784 1.423 0.887 Vibration 14 0.790 1.407 0.861 Vibration 15 0.836 1.295 0.711 Vibration 16 0.934 1.080 0.490 Vibration 17 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.123780D-86 -86.907349 -200.111566 Total V=0 0.250099D+19 18.398111 42.363217 Vib (Bot) 0.497775-101 -101.302967 -233.258702 Vib (Bot) 1 0.596656D+01 0.775724 1.786170 Vib (Bot) 2 0.322089D+01 0.507976 1.169657 Vib (Bot) 3 0.227253D+01 0.356510 0.820894 Vib (Bot) 4 0.181972D+01 0.260006 0.598685 Vib (Bot) 5 0.145630D+01 0.163251 0.375898 Vib (Bot) 6 0.115241D+01 0.061606 0.141853 Vib (Bot) 7 0.969827D+00 -0.013306 -0.030638 Vib (Bot) 8 0.893035D+00 -0.049132 -0.113130 Vib (Bot) 9 0.771755D+00 -0.112520 -0.259088 Vib (Bot) 10 0.677192D+00 -0.169288 -0.389800 Vib (Bot) 11 0.545340D+00 -0.263333 -0.606346 Vib (Bot) 12 0.519012D+00 -0.284823 -0.655829 Vib (Bot) 13 0.415983D+00 -0.380924 -0.877111 Vib (Bot) 14 0.406298D+00 -0.391155 -0.900669 Vib (Bot) 15 0.348637D+00 -0.457626 -1.053723 Vib (Bot) 16 0.264645D+00 -0.577337 -1.329368 Vib (Bot) 17 0.238776D+00 -0.622010 -1.432231 Vib (V=0) 0.100576D+05 4.002493 9.216081 Vib (V=0) 1 0.648747D+01 0.812075 1.869873 Vib (V=0) 2 0.375947D+01 0.575126 1.324277 Vib (V=0) 3 0.282689D+01 0.451308 1.039176 Vib (V=0) 4 0.238717D+01 0.377883 0.870107 Vib (V=0) 5 0.203974D+01 0.309575 0.712824 Vib (V=0) 6 0.175620D+01 0.244574 0.563153 Vib (V=0) 7 0.159113D+01 0.201706 0.464444 Vib (V=0) 8 0.152348D+01 0.182837 0.420997 Vib (V=0) 9 0.141957D+01 0.152156 0.350353 Vib (V=0) 10 0.134178D+01 0.127680 0.293995 Vib (V=0) 11 0.123986D+01 0.093373 0.215000 Vib (V=0) 12 0.122068D+01 0.086600 0.199404 Vib (V=0) 13 0.115042D+01 0.060855 0.140124 Vib (V=0) 14 0.114427D+01 0.058527 0.134763 Vib (V=0) 15 0.110955D+01 0.045146 0.103952 Vib (V=0) 16 0.106572D+01 0.027642 0.063649 Vib (V=0) 17 0.105409D+01 0.022877 0.052676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.117136D+09 8.068691 18.578848 Rotational 0.212289D+07 6.326927 14.568288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004424 0.000005412 0.000015154 2 6 0.000041381 -0.000003799 -0.000008473 3 6 -0.000031762 0.000000321 -0.000024046 4 6 0.000031266 0.000003252 0.000025397 5 6 0.000021914 0.000005197 0.000038690 6 6 -0.000019140 -0.000001771 -0.000043861 7 6 -0.000016303 0.000001782 0.000031293 8 1 -0.000001454 -0.000001277 0.000001066 9 1 0.000001276 0.000000007 0.000006075 10 8 -0.000072481 -0.000015955 -0.000023839 11 6 0.000117751 0.000045312 0.000045969 12 8 -0.000031712 -0.000007610 -0.000006997 13 1 -0.000019449 -0.000010436 -0.000023729 14 1 -0.000021161 -0.000014043 -0.000021394 15 1 0.000002005 -0.000000542 -0.000001207 16 8 -0.000004276 -0.000001583 -0.000012314 17 6 -0.000006295 -0.000003299 0.000015745 18 6 0.000003585 -0.000000384 0.000001584 19 7 0.000000473 -0.000005128 -0.000006597 20 6 0.000001786 0.000001534 -0.000000930 21 1 0.000000365 -0.000000492 0.000000252 22 1 -0.000000801 0.000000110 0.000000168 23 1 -0.000000387 -0.000000604 0.000000419 24 1 -0.000001057 -0.000000089 -0.000000718 25 1 0.000000004 -0.000000477 0.000000020 26 1 0.000004238 0.000000910 -0.000001022 27 1 -0.000001339 0.000003507 -0.000004658 28 1 -0.000002852 0.000000145 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117751 RMS 0.000021520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063070 RMS 0.000008232 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 --- 0.00123 0.00192 0.00207 0.00337 0.00921 Eigenvalues --- 0.01563 0.01624 0.01686 0.01803 0.01889 Eigenvalues --- 0.02224 0.02413 0.02718 0.02964 0.03025 Eigenvalues --- 0.03415 0.04359 0.04883 0.04949 0.06139 Eigenvalues --- 0.06247 0.06390 0.06876 0.07154 0.07979 Eigenvalues --- 0.08345 0.09000 0.09281 0.09613 0.10105 Eigenvalues --- 0.10613 0.10663 0.10960 0.11527 0.11634 Eigenvalues --- 0.12023 0.12573 0.16584 0.16848 0.17078 Eigenvalues --- 0.17238 0.19175 0.19302 0.19735 0.19976 Eigenvalues --- 0.21179 0.21597 0.23710 0.24913 0.26410 Eigenvalues --- 0.26521 0.27526 0.28542 0.29678 0.29985 Eigenvalues --- 0.30459 0.31377 0.32216 0.32285 0.32367 Eigenvalues --- 0.32939 0.33180 0.33648 0.34166 0.34345 Eigenvalues --- 0.34593 0.35119 0.35365 0.36052 0.36192 Eigenvalues --- 0.36764 0.37237 0.39472 0.40379 0.42336 Eigenvalues --- 0.45822 0.47689 0.51101 Angle between quadratic step and forces= 65.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028305 RMS(Int)= 0.00000003 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 2.84917 -0.00000 0.00000 -0.00002 -0.00002 2.84914 R2 2.72471 0.00001 0.00000 0.00005 0.00005 2.72476 R3 2.76039 0.00001 0.00000 0.00002 0.00002 2.76041 R4 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07769 R5 2.66145 -0.00002 0.00000 -0.00009 -0.00009 2.66136 R6 2.62590 0.00002 0.00000 0.00008 0.00008 2.62598 R7 2.59393 0.00002 0.00000 0.00006 0.00006 2.59399 R8 2.04586 0.00000 0.00000 0.00001 0.00001 2.04587 R9 2.62344 0.00001 0.00000 0.00000 0.00000 2.62344 R10 2.60014 -0.00002 0.00000 -0.00004 -0.00004 2.60009 R11 2.59575 0.00002 0.00000 0.00008 0.00008 2.59583 R12 2.59938 -0.00002 0.00000 -0.00009 -0.00009 2.59930 R13 2.65325 -0.00002 0.00000 -0.00009 -0.00009 2.65317 R14 2.04475 0.00000 0.00000 0.00001 0.00001 2.04475 R15 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R16 2.70600 0.00006 0.00000 0.00036 0.00036 2.70636 R17 2.70653 -0.00001 0.00000 -0.00008 -0.00008 2.70645 R18 2.05807 -0.00002 0.00000 -0.00007 -0.00007 2.05799 R19 2.07172 -0.00002 0.00000 -0.00010 -0.00010 2.07163 R20 2.70551 -0.00001 0.00000 -0.00004 -0.00004 2.70547 R21 2.92965 0.00000 0.00000 0.00000 0.00000 2.92965 R22 2.06502 -0.00000 0.00000 -0.00001 -0.00001 2.06501 R23 2.06670 0.00001 0.00000 0.00002 0.00002 2.06672 R24 2.77652 -0.00000 0.00000 -0.00001 -0.00001 2.77650 R25 2.05786 0.00000 0.00000 0.00000 0.00000 2.05787 R26 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R27 2.77579 -0.00000 0.00000 -0.00000 -0.00000 2.77579 R28 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R29 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R30 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A1 1.94303 0.00000 0.00000 0.00001 0.00001 1.94304 A2 2.02359 0.00000 0.00000 0.00002 0.00002 2.02360 A3 1.89920 0.00000 0.00000 0.00003 0.00003 1.89923 A4 1.85797 -0.00000 0.00000 -0.00001 -0.00001 1.85796 A5 1.87782 -0.00000 0.00000 -0.00004 -0.00004 1.87778 A6 1.85540 -0.00000 0.00000 -0.00000 -0.00000 1.85540 A7 2.05693 0.00000 0.00000 0.00004 0.00004 2.05697 A8 2.12384 -0.00000 0.00000 -0.00002 -0.00002 2.12382 A9 2.10231 0.00000 0.00000 -0.00002 -0.00002 2.10229 A10 2.04637 0.00001 0.00000 0.00004 0.00004 2.04640 A11 2.11753 -0.00000 0.00000 -0.00001 -0.00001 2.11752 A12 2.11924 -0.00000 0.00000 -0.00003 -0.00003 2.11921 A13 2.13050 -0.00001 0.00000 -0.00001 -0.00001 2.13048 A14 2.23993 0.00000 0.00000 0.00002 0.00002 2.23995 A15 1.91240 0.00001 0.00000 -0.00001 -0.00001 1.91239 A16 2.12323 -0.00001 0.00000 -0.00005 -0.00005 2.12318 A17 1.91302 0.00001 0.00000 0.00005 0.00005 1.91307 A18 2.24660 -0.00000 0.00000 -0.00000 -0.00000 2.24660 A19 2.04270 0.00000 0.00000 0.00004 0.00004 2.04274 A20 2.11980 -0.00001 0.00000 -0.00009 -0.00009 2.11971 A21 2.12069 0.00000 0.00000 0.00005 0.00005 2.12073 A22 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12124 A23 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A24 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08827 A25 1.83760 -0.00001 0.00000 -0.00010 -0.00010 1.83751 A26 1.87740 -0.00001 0.00000 -0.00010 -0.00010 1.87730 A27 1.91016 -0.00001 0.00000 -0.00018 -0.00018 1.90998 A28 1.90857 -0.00001 0.00000 -0.00017 -0.00017 1.90840 A29 1.90984 -0.00000 0.00000 -0.00002 -0.00002 1.90982 A30 1.90844 0.00000 0.00000 0.00007 0.00007 1.90851 A31 1.94806 0.00002 0.00000 0.00038 0.00038 1.94844 A32 1.83739 0.00001 0.00000 0.00003 0.00003 1.83742 A33 1.86869 0.00000 0.00000 0.00001 0.00001 1.86871 A34 1.82749 0.00000 0.00000 0.00001 0.00001 1.82749 A35 1.89013 0.00000 0.00000 0.00003 0.00003 1.89016 A36 1.92043 -0.00000 0.00000 0.00001 0.00001 1.92044 A37 1.97152 -0.00000 0.00000 -0.00004 -0.00004 1.97148 A38 1.95536 -0.00000 0.00000 -0.00000 -0.00000 1.95536 A39 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A40 1.82373 -0.00000 0.00000 -0.00002 -0.00002 1.82372 A41 1.97927 -0.00000 0.00000 -0.00001 -0.00001 1.97926 A42 1.92563 0.00000 0.00000 0.00001 0.00001 1.92564 A43 1.94008 0.00000 0.00000 0.00001 0.00001 1.94010 A44 1.90411 0.00000 0.00000 0.00000 0.00000 1.90411 A45 1.88982 -0.00000 0.00000 0.00000 0.00000 1.88982 A46 1.76001 -0.00000 0.00000 -0.00001 -0.00001 1.76001 A47 2.00089 -0.00000 0.00000 -0.00001 -0.00001 2.00088 A48 1.95812 -0.00000 0.00000 -0.00001 -0.00001 1.95810 A49 1.88930 0.00000 0.00000 0.00001 0.00001 1.88931 A50 1.91345 0.00000 0.00000 0.00001 0.00001 1.91346 A51 1.98970 0.00000 0.00000 -0.00000 -0.00000 1.98970 A52 1.88483 -0.00000 0.00000 0.00000 0.00000 1.88483 A53 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A54 1.88815 -0.00000 0.00000 -0.00001 -0.00001 1.88814 D1 -2.98106 -0.00000 0.00000 -0.00037 -0.00037 -2.98143 D2 0.14511 -0.00000 0.00000 -0.00044 -0.00044 0.14466 D3 1.17498 0.00000 0.00000 -0.00037 -0.00037 1.17461 D4 -1.98204 -0.00000 0.00000 -0.00045 -0.00045 -1.98248 D5 -0.91440 -0.00000 0.00000 -0.00040 -0.00040 -0.91480 D6 2.21177 -0.00000 0.00000 -0.00047 -0.00047 2.21130 D7 -2.74838 0.00000 0.00000 0.00008 0.00008 -2.74829 D8 -0.52781 0.00000 0.00000 0.00010 0.00010 -0.52771 D9 1.45534 -0.00000 0.00000 0.00007 0.00007 1.45542 D10 2.88521 -0.00000 0.00000 0.00001 0.00001 2.88522 D11 0.77812 -0.00000 0.00000 0.00003 0.00003 0.77815 D12 0.71349 -0.00000 0.00000 -0.00001 -0.00001 0.71349 D13 -1.39360 -0.00000 0.00000 0.00002 0.00002 -1.39358 D14 -1.28496 0.00000 0.00000 0.00005 0.00005 -1.28491 D15 2.89113 0.00000 0.00000 0.00007 0.00007 2.89121 D16 3.13507 -0.00000 0.00000 -0.00009 -0.00009 3.13499 D17 -0.01683 -0.00000 0.00000 -0.00013 -0.00013 -0.01696 D18 0.00870 -0.00000 0.00000 -0.00001 -0.00001 0.00869 D19 3.13999 -0.00000 0.00000 -0.00006 -0.00006 3.13993 D20 -3.13360 0.00000 0.00000 0.00008 0.00008 -3.13352 D21 -0.00337 0.00000 0.00000 0.00011 0.00011 -0.00326 D22 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00782 D23 3.12240 0.00000 0.00000 0.00004 0.00004 3.12244 D24 -0.00498 0.00000 0.00000 -0.00001 -0.00001 -0.00499 D25 3.10466 -0.00000 0.00000 -0.00016 -0.00016 3.10450 D26 -3.13625 0.00000 0.00000 0.00004 0.00004 -3.13621 D27 -0.02661 -0.00000 0.00000 -0.00012 -0.00012 -0.02673 D28 0.00012 -0.00000 0.00000 0.00003 0.00003 0.00015 D29 3.11623 -0.00000 0.00000 -0.00008 -0.00008 3.11614 D30 -3.11488 0.00000 0.00000 0.00016 0.00016 -3.11471 D31 0.00123 -0.00000 0.00000 0.00004 0.00004 0.00127 D32 2.99587 -0.00000 0.00000 -0.00013 -0.00013 2.99573 D33 -0.17446 -0.00001 0.00000 -0.00027 -0.00027 -0.17474 D34 0.00110 -0.00000 0.00000 -0.00004 -0.00004 0.00106 D35 -3.13871 -0.00000 0.00000 -0.00005 -0.00005 -3.13876 D36 -3.10972 0.00000 0.00000 0.00010 0.00010 -3.10962 D37 0.03365 0.00000 0.00000 0.00009 0.00009 0.03375 D38 0.17260 0.00000 0.00000 0.00017 0.00017 0.17277 D39 -2.99680 -0.00000 0.00000 0.00004 0.00004 -2.99676 D40 0.00277 0.00000 0.00000 0.00002 0.00002 0.00279 D41 -3.12737 -0.00000 0.00000 -0.00001 -0.00001 -3.12738 D42 -3.14061 0.00000 0.00000 0.00003 0.00003 -3.14058 D43 0.01244 0.00000 0.00000 -0.00000 -0.00000 0.01243 D44 -0.27857 -0.00000 0.00000 -0.00032 -0.00032 -0.27889 D45 -2.35198 0.00001 0.00000 -0.00015 -0.00015 -2.35213 D46 1.79229 -0.00001 0.00000 -0.00039 -0.00039 1.79190 D47 0.27928 0.00000 0.00000 0.00036 0.00036 0.27963 D48 2.35289 -0.00002 0.00000 0.00008 0.00008 2.35297 D49 -1.79167 0.00002 0.00000 0.00058 0.00058 -1.79108 D50 0.11951 -0.00000 0.00000 -0.00015 -0.00015 0.11936 D51 2.22731 -0.00000 0.00000 -0.00017 -0.00017 2.22714 D52 -1.98479 -0.00000 0.00000 -0.00016 -0.00016 -1.98494 D53 0.31942 0.00000 0.00000 0.00015 0.00015 0.31957 D54 2.43485 0.00000 0.00000 0.00015 0.00015 2.43500 D55 -1.72504 0.00000 0.00000 0.00015 0.00015 -1.72488 D56 -1.73354 -0.00000 0.00000 0.00013 0.00013 -1.73341 D57 0.38189 -0.00000 0.00000 0.00013 0.00013 0.38202 D58 2.50519 -0.00000 0.00000 0.00013 0.00013 2.50532 D59 2.40035 0.00000 0.00000 0.00017 0.00017 2.40052 D60 -1.76741 0.00000 0.00000 0.00017 0.00017 -1.76724 D61 0.35589 0.00000 0.00000 0.00017 0.00017 0.35606 D62 -0.61565 -0.00000 0.00000 -0.00009 -0.00009 -0.61574 D63 1.52157 -0.00000 0.00000 -0.00011 -0.00011 1.52146 D64 -2.75683 0.00000 0.00000 -0.00007 -0.00007 -2.75691 D65 -0.61961 0.00000 0.00000 -0.00010 -0.00010 -0.61971 D66 1.44358 0.00000 0.00000 -0.00009 -0.00009 1.44349 D67 -2.70239 0.00000 0.00000 -0.00011 -0.00011 -2.70249 D68 3.10226 0.00000 0.00000 0.00008 0.00008 3.10234 D69 -1.12881 0.00000 0.00000 0.00009 0.00009 -1.12872 D70 0.99060 -0.00000 0.00000 0.00008 0.00008 0.99068 D71 1.10833 0.00000 0.00000 0.00011 0.00011 1.10843 D72 -3.12274 0.00000 0.00000 0.00012 0.00012 -3.12263 D73 -1.00333 0.00000 0.00000 0.00010 0.00010 -1.00322 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-3.700750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4607 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3726 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3883 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3759 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3736 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3755 -DE/DX = 0.0 ! ! R13 R(6,7) 1.404 -DE/DX = 0.0 ! ! R14 R(6,9) 1.082 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,11) 1.432 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.4322 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0963 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4317 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5503 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0928 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0936 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4693 -DE/DX = 0.0 ! ! R25 R(18,24) 1.089 -DE/DX = 0.0 ! ! R26 R(18,25) 1.0927 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4689 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0908 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0887 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.3273 -DE/DX = 0.0 ! ! A2 A(2,1,19) 115.9431 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8162 -DE/DX = 0.0 ! ! A4 A(16,1,19) 106.4538 -DE/DX = 0.0 ! ! A5 A(16,1,28) 107.5911 -DE/DX = 0.0 ! ! A6 A(19,1,28) 106.3069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8535 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6873 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4532 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.2481 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.3254 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.4238 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.0684 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3387 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.5723 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.652 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.608 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.7209 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.038 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4555 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.5064 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5385 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8097 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6487 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.2869 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5672 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.4441 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.3531 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4259 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3458 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.6155 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.2749 -DE/DX = 0.0 ! ! A33 A(1,16,17) 107.0683 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7074 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.2965 -DE/DX = 0.0 ! ! A36 A(16,17,27) 110.0325 -DE/DX = 0.0 ! ! A37 A(18,17,26) 112.9597 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.0341 -DE/DX = 0.0 ! ! A39 A(26,17,27) 108.6835 -DE/DX = 0.0 ! ! A40 A(17,18,19) 104.4923 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.4038 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.3304 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1585 -DE/DX = 0.0 ! ! A44 A(19,18,25) 109.0974 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.2784 -DE/DX = 0.0 ! ! A46 A(1,19,18) 100.8414 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.6424 -DE/DX = 0.0 ! ! A48 A(18,19,20) 112.1918 -DE/DX = 0.0 ! ! A49 A(19,20,21) 108.249 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.6326 -DE/DX = 0.0 ! ! A51 A(19,20,23) 114.0013 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.9925 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.6219 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.1832 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -170.8022 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 8.314 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 67.3215 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -113.5623 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.3911 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 126.7251 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -157.4704 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -30.2413 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 83.3849 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 165.3105 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) 44.5829 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 40.8801 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) -79.8475 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -73.6226 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 165.6498 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.6263 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -0.9644 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.4987 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.908 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.542 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.193 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.4485 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 178.9005 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.2853 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 177.884 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.6939 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.5247 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0068 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.5466 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.4692 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0705 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 171.6505 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -9.996 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 0.0629 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) -179.8349 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1739 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.9283 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.8893 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -171.704 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.1585 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.1851 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.9437 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.7127 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.9607 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -134.7584 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 102.6908 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 16.0013 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 134.8107 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -102.6549 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) 6.8473 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 127.6153 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -113.7199 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 18.3013 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 139.5065 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -98.8373 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -99.3244 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 21.8809 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 143.537 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 137.5298 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -101.2649 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 20.3912 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -35.274 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) 87.1796 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -157.9549 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) -35.5013 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 82.7112 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -154.8353 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 177.7463 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) -64.6761 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) 56.7575 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 63.5024 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -178.92 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) -57.4864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.336072D+00 0.854209D+00 0.284934D+01 x 0.134134D+00 0.340935D+00 0.113724D+01 y -0.231271D+00 -0.587833D+00 -0.196080D+01 z -0.203631D+00 -0.517580D+00 -0.172646D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145361D+03 0.215403D+02 0.239668D+02 aniso 0.821161D+02 0.121683D+02 0.135391D+02 xx 0.138236D+03 0.204844D+02 0.227920D+02 yx 0.388804D+00 0.576149D-01 0.641052D-01 yy 0.105989D+03 0.157060D+02 0.174753D+02 zx 0.173501D+02 0.257102D+01 0.286065D+01 zy 0.806603D+01 0.119526D+01 0.132991D+01 zz 0.191858D+03 0.284304D+02 0.316331D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00871534 0.01582265 0.00263542 6 1.14352451 1.98819263 -1.71192279 6 3.75963786 2.44068771 -1.52619017 6 4.77059238 4.23045357 -3.10833379 6 3.30353844 5.54850455 -4.83833686 6 0.75135149 5.12946507 -5.05892195 6 -0.31488753 3.30658945 -3.45267908 1 -2.31144000 2.89530101 -3.57601908 1 -0.38552266 6.15671757 -6.41289851 8 4.78828981 7.25316448 -6.12147011 6 7.33335155 6.63968965 -5.43681672 8 7.23065884 5.06197050 -3.24010435 1 8.35842093 8.36775947 -4.99110869 1 8.22973343 5.59910161 -6.98785439 1 4.92062595 1.43096567 -0.17781483 8 -2.57505356 -0.51962096 -0.67669443 6 -3.77447665 -1.55502476 1.51627270 6 -1.78635316 -1.28120633 3.65056906 7 0.00013706 0.61807565 2.69651458 6 -0.79935142 3.20653950 3.30123614 1 -0.80655517 3.41748266 5.35168347 1 0.55702257 4.54713640 2.52920369 1 -2.68146217 3.69981156 2.57748656 1 -2.59530523 -0.70138481 5.45173739 1 -0.78749411 -3.06604664 3.93384286 1 -5.49983965 -0.48021376 1.87986528 1 -4.28317407 -3.52957260 1.17918471 1 1.08895506 -1.74765880 -0.19745754 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.336072D+00 0.854209D+00 0.284934D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.336072D+00 0.854209D+00 0.284934D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145361D+03 0.215403D+02 0.239668D+02 aniso 0.821161D+02 0.121683D+02 0.135391D+02 xx 0.159531D+03 0.236401D+02 0.263031D+02 yx 0.266088D+02 0.394302D+01 0.438720D+01 yy 0.135779D+03 0.201204D+02 0.223869D+02 zx -0.191444D+02 -0.283691D+01 -0.315649D+01 zy -0.318797D+02 -0.472408D+01 -0.525625D+01 zz 0.140773D+03 0.208604D+02 0.232103D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\02- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C11H13O3N piperonal O-NMe acetal\\0,1\C,0.0032790537, -0.006074818,0.0067576939\C,0.0035878451,-0.0149453049,1.51444511\C,1. 2489249183,-0.0146475441,2.1722146741\C,1.2346876755,-0.0148126041,3.5 447891118\C,0.0506845048,-0.0093965308,4.2696201285\C,-1.1745688165,-0 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YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 3 hours 4 minutes 51.1 seconds. Elapsed time: 0 days 3 hours 5 minutes 37.8 seconds. File lengths (MBytes): RWF= 541 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 16:10:31 2026.