Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/154583/Gau-20015.inp" -scrdir="/tmp/webmo-5066/154583/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Jun-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C9H12O2N ortho 2 ---------------- Symbolic Z-matrix: Charge = 1 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 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 O 8 B8 7 A7 2 D6 0 O 8 B9 7 A8 2 D7 0 H 7 B10 2 A9 3 D8 0 H 6 B11 5 A10 4 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.53166 B2 1.39394 B3 1.40198 B4 1.41093 B5 1.36098 B6 1.50822 B7 1.55924 B8 1.21519 B9 1.2038 B10 1.10535 B11 1.08369 B12 1.08485 B13 1.08761 B14 1.08457 B15 1.5418 B16 1.08793 B17 1.09493 B18 1.09433 B19 1.55124 B20 1.09568 B21 1.09372 B22 1.09637 B23 1.09396 A1 114.40512 A2 123.56824 A3 122.00277 A4 118.41888 A5 115.8648 A6 117.4638 A7 115.63776 A8 119.93947 A9 108.52871 A10 119.96706 A11 120.84861 A12 119.35218 A13 117.98931 A14 119.82866 A15 112.04894 A16 107.77021 A17 112.01592 A18 108.73565 A19 112.10358 A20 109.28733 A21 111.17378 A22 104.13377 D1 176.0516 D2 -1.72274 D3 1.02132 D4 0.55381 D5 -120.93018 D6 135.72717 D7 -44.89378 D8 120.02076 D9 -179.46478 D10 -178.71514 D11 -179.85995 D12 178.05091 D13 -62.76833 D14 67.30647 D15 -174.5125 D16 -55.31271 D17 64.42037 D18 52.79962 D19 172.63704 D20 -68.4482 D21 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 estimate D2E/DX2 ! ! R2 R(1,16) 1.5418 estimate D2E/DX2 ! ! R3 R(1,20) 1.5512 estimate D2E/DX2 ! ! R4 R(1,24) 1.094 estimate D2E/DX2 ! ! R5 R(2,3) 1.3939 estimate D2E/DX2 ! ! R6 R(2,7) 1.5082 estimate D2E/DX2 ! ! R7 R(3,4) 1.402 estimate D2E/DX2 ! ! R8 R(3,15) 1.0846 estimate D2E/DX2 ! ! R9 R(4,5) 1.4109 estimate D2E/DX2 ! ! R10 R(4,14) 1.0876 estimate D2E/DX2 ! ! R11 R(5,6) 1.361 estimate D2E/DX2 ! ! R12 R(5,13) 1.0849 estimate D2E/DX2 ! ! R13 R(6,7) 1.4845 estimate D2E/DX2 ! ! R14 R(6,12) 1.0837 estimate D2E/DX2 ! ! R15 R(7,8) 1.5592 estimate D2E/DX2 ! ! R16 R(7,11) 1.1054 estimate D2E/DX2 ! ! R17 R(8,9) 1.2152 estimate D2E/DX2 ! ! R18 R(8,10) 1.2038 estimate D2E/DX2 ! ! R19 R(16,17) 1.0879 estimate D2E/DX2 ! ! R20 R(16,18) 1.0949 estimate D2E/DX2 ! ! R21 R(16,19) 1.0943 estimate D2E/DX2 ! ! R22 R(20,21) 1.0957 estimate D2E/DX2 ! ! R23 R(20,22) 1.0937 estimate D2E/DX2 ! ! R24 R(20,23) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,16) 119.8287 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.7357 estimate D2E/DX2 ! ! A3 A(2,1,24) 104.1338 estimate D2E/DX2 ! ! A4 A(16,1,20) 109.6826 estimate D2E/DX2 ! ! A5 A(16,1,24) 105.2772 estimate D2E/DX2 ! ! A6 A(20,1,24) 108.5466 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.4051 estimate D2E/DX2 ! ! A8 A(1,2,7) 129.542 estimate D2E/DX2 ! ! A9 A(3,2,7) 115.8648 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.5682 estimate D2E/DX2 ! ! A11 A(2,3,15) 118.4421 estimate D2E/DX2 ! ! A12 A(4,3,15) 117.9893 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.0028 estimate D2E/DX2 ! ! A14 A(3,4,14) 118.6393 estimate D2E/DX2 ! ! A15 A(5,4,14) 119.3522 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.4189 estimate D2E/DX2 ! ! A17 A(4,5,13) 120.8486 estimate D2E/DX2 ! ! A18 A(6,5,13) 120.732 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.6497 estimate D2E/DX2 ! ! A20 A(5,6,12) 119.9671 estimate D2E/DX2 ! ! A21 A(7,6,12) 117.3829 estimate D2E/DX2 ! ! A22 A(2,7,6) 117.4608 estimate D2E/DX2 ! ! A23 A(2,7,8) 117.4638 estimate D2E/DX2 ! ! A24 A(2,7,11) 108.5287 estimate D2E/DX2 ! ! A25 A(6,7,8) 101.8328 estimate D2E/DX2 ! ! A26 A(6,7,11) 105.079 estimate D2E/DX2 ! ! A27 A(8,7,11) 105.1857 estimate D2E/DX2 ! ! A28 A(7,8,9) 115.6378 estimate D2E/DX2 ! ! A29 A(7,8,10) 119.9395 estimate D2E/DX2 ! ! A30 A(9,8,10) 124.4196 estimate D2E/DX2 ! ! A31 A(1,16,17) 112.0489 estimate D2E/DX2 ! ! A32 A(1,16,18) 107.7702 estimate D2E/DX2 ! ! A33 A(1,16,19) 112.0159 estimate D2E/DX2 ! ! A34 A(17,16,18) 107.5936 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.8125 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.439 estimate D2E/DX2 ! ! A37 A(1,20,21) 112.1036 estimate D2E/DX2 ! ! A38 A(1,20,22) 109.2873 estimate D2E/DX2 ! ! A39 A(1,20,23) 111.1738 estimate D2E/DX2 ! ! A40 A(21,20,22) 108.1082 estimate D2E/DX2 ! ! A41 A(21,20,23) 108.1953 estimate D2E/DX2 ! ! A42 A(22,20,23) 107.8337 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -62.7683 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 111.9763 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 64.4204 estimate D2E/DX2 ! ! D4 D(20,1,2,7) -120.835 estimate D2E/DX2 ! ! D5 D(24,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(24,1,2,7) -5.2554 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 67.3065 estimate D2E/DX2 ! ! D8 D(2,1,16,18) -174.5125 estimate D2E/DX2 ! ! D9 D(2,1,16,19) -55.3127 estimate D2E/DX2 ! ! D10 D(20,1,16,17) -59.4439 estimate D2E/DX2 ! ! D11 D(20,1,16,18) 58.7371 estimate D2E/DX2 ! ! D12 D(20,1,16,19) 177.9369 estimate D2E/DX2 ! ! D13 D(24,1,16,17) -176.0525 estimate D2E/DX2 ! ! D14 D(24,1,16,18) -57.8714 estimate D2E/DX2 ! ! D15 D(24,1,16,19) 61.3284 estimate D2E/DX2 ! ! D16 D(2,1,20,21) 52.7996 estimate D2E/DX2 ! ! D17 D(2,1,20,22) 172.637 estimate D2E/DX2 ! ! D18 D(2,1,20,23) -68.4482 estimate D2E/DX2 ! ! D19 D(16,1,20,21) -174.4224 estimate D2E/DX2 ! ! D20 D(16,1,20,22) -54.585 estimate D2E/DX2 ! ! D21 D(16,1,20,23) 64.3297 estimate D2E/DX2 ! ! D22 D(24,1,20,21) -59.8918 estimate D2E/DX2 ! ! D23 D(24,1,20,22) 59.9456 estimate D2E/DX2 ! ! D24 D(24,1,20,23) 178.8604 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 176.0516 estimate D2E/DX2 ! ! D26 D(1,2,3,15) -3.7211 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 0.5538 estimate D2E/DX2 ! ! D28 D(7,2,3,15) -179.2189 estimate D2E/DX2 ! ! D29 D(1,2,7,6) -173.5676 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 64.3886 estimate D2E/DX2 ! ! D31 D(1,2,7,11) -54.6605 estimate D2E/DX2 ! ! D32 D(3,2,7,6) 1.1136 estimate D2E/DX2 ! ! D33 D(3,2,7,8) -120.9302 estimate D2E/DX2 ! ! D34 D(3,2,7,11) 120.0208 estimate D2E/DX2 ! ! D35 D(2,3,4,5) -1.7227 estimate D2E/DX2 ! ! D36 D(2,3,4,14) 179.1525 estimate D2E/DX2 ! ! D37 D(15,3,4,5) 178.0509 estimate D2E/DX2 ! ! D38 D(15,3,4,14) -1.0739 estimate D2E/DX2 ! ! D39 D(3,4,5,6) 1.0213 estimate D2E/DX2 ! ! D40 D(3,4,5,13) -178.7151 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -179.8599 estimate D2E/DX2 ! ! D42 D(14,4,5,13) 0.4036 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 0.7497 estimate D2E/DX2 ! ! D44 D(4,5,6,12) -179.4648 estimate D2E/DX2 ! ! D45 D(13,5,6,7) -179.5135 estimate D2E/DX2 ! ! D46 D(13,5,6,12) 0.272 estimate D2E/DX2 ! ! D47 D(5,6,7,2) -1.8138 estimate D2E/DX2 ! ! D48 D(5,6,7,8) 127.9717 estimate D2E/DX2 ! ! D49 D(5,6,7,11) -122.5392 estimate D2E/DX2 ! ! D50 D(12,6,7,2) 178.3954 estimate D2E/DX2 ! ! D51 D(12,6,7,8) -51.819 estimate D2E/DX2 ! ! D52 D(12,6,7,11) 57.67 estimate D2E/DX2 ! ! D53 D(2,7,8,9) 135.7272 estimate D2E/DX2 ! ! D54 D(2,7,8,10) -44.8938 estimate D2E/DX2 ! ! D55 D(6,7,8,9) 5.9435 estimate D2E/DX2 ! ! D56 D(6,7,8,10) -174.6775 estimate D2E/DX2 ! ! D57 D(11,7,8,9) -103.4639 estimate D2E/DX2 ! ! D58 D(11,7,8,10) 75.9152 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 134 maximum allowed number of steps= 144. 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 1.531656 3 6 0 1.269387 0.000000 2.107612 4 6 0 1.493792 0.080438 3.489176 5 6 0 0.434450 0.204758 4.412791 6 6 0 -0.840527 0.225509 3.937114 7 6 0 -1.158189 0.106532 2.491855 8 7 0 -2.203813 -1.050137 2.488477 9 8 0 -2.554957 -1.444686 3.582883 10 8 0 -2.616476 -1.483945 1.444130 11 1 0 -1.733939 1.018038 2.247993 12 1 0 -1.672748 0.328800 4.623502 13 1 0 0.630651 0.286300 5.476636 14 1 0 2.518570 0.059922 3.852905 15 1 0 2.132990 -0.061892 1.454423 16 6 0 0.612044 1.189292 -0.766905 17 1 0 1.689899 1.250687 -0.632562 18 1 0 0.419803 1.033643 -1.833534 19 1 0 0.164547 2.142812 -0.470079 20 6 0 0.634281 -1.325056 -0.498262 21 1 0 0.158638 -2.204166 -0.049448 22 1 0 0.520677 -1.394142 -1.583871 23 1 0 1.705961 -1.361571 -0.269808 24 1 0 -1.060843 0.000000 -0.267130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531656 0.000000 3 C 2.460360 1.393940 0.000000 4 C 3.796344 2.463690 1.401980 0.000000 5 C 4.438851 2.920893 2.460264 1.410931 0.000000 6 C 4.032147 2.558040 2.801726 2.381331 1.360980 7 C 2.749926 1.508222 2.460105 2.833431 2.497227 8 N 3.485986 2.622039 3.648419 3.993980 3.498311 9 O 4.631627 3.580846 4.346164 4.327487 3.513683 10 O 3.336698 3.009269 4.212153 4.850135 4.579609 11 H 3.016026 2.134498 3.174283 3.582997 3.170124 12 H 4.927775 3.530681 3.885096 3.372737 2.121337 13 H 5.520256 4.005316 3.440970 2.176554 1.084855 14 H 4.603440 3.425636 2.147114 1.087607 2.162870 15 H 2.582407 2.135285 1.084572 2.137534 3.421708 16 C 1.541804 2.659398 3.179523 4.485673 5.275425 17 H 2.195476 3.017253 3.041316 4.289133 5.303368 18 H 2.146276 3.545301 4.162072 5.513011 6.301099 19 H 2.199930 2.936947 3.529420 4.657894 5.260354 20 C 1.551242 2.505724 2.991607 4.314375 5.147690 21 H 2.210420 2.717241 3.277959 4.418586 5.078441 22 H 2.173335 3.452715 4.016372 5.371884 6.206760 23 H 2.199312 2.830097 2.774274 4.031670 5.098712 24 H 1.093959 2.088305 3.327066 4.543397 4.917264 6 7 8 9 10 6 C 0.000000 7 C 1.484533 0.000000 8 N 2.363127 1.559238 0.000000 9 O 2.419566 2.355330 1.215193 0.000000 10 O 3.505880 2.398738 1.203803 2.139997 0.000000 11 H 2.068675 1.105350 2.134469 2.919077 2.772180 12 H 1.083693 2.204108 2.596503 2.237506 3.779559 13 H 2.130303 3.484420 4.330051 4.090320 5.471627 14 H 3.364230 3.920865 5.039324 5.298814 5.878300 15 H 3.884348 3.454923 4.566591 5.330976 4.957799 16 C 5.016636 3.863368 4.851970 5.990693 4.739011 17 H 5.323156 4.379804 5.495059 6.561541 5.507789 18 H 5.961702 4.696657 5.468572 6.657994 5.128384 19 H 4.910150 3.830028 4.955513 6.057420 4.954962 20 C 4.924619 3.768712 4.129282 5.180858 3.790193 21 H 4.774340 3.678529 3.654316 4.597198 3.232762 22 H 5.912480 4.656410 4.911742 6.013104 4.361031 23 H 5.167360 4.240927 4.794941 5.745046 4.651454 24 H 4.216048 2.762756 3.162679 4.375168 2.747817 11 12 13 14 15 11 H 0.000000 12 H 2.474234 0.000000 13 H 4.068275 2.456684 0.000000 14 H 4.645165 4.270043 2.500397 0.000000 15 H 4.092571 4.967831 4.307720 2.432329 0.000000 16 C 3.823948 5.917535 6.308530 5.123765 2.968676 17 H 4.480445 6.307415 6.274898 4.714237 2.504935 18 H 4.614944 6.824140 7.351297 6.139100 3.865989 19 H 3.501039 5.710592 6.247184 5.344908 3.526925 20 C 4.317461 5.855774 6.188367 4.939773 2.766711 21 H 4.386647 5.621953 6.079706 5.091535 3.278571 22 H 5.058170 6.805228 7.258563 5.971968 3.688587 23 H 4.882086 6.182031 6.073992 4.435959 2.201020 24 H 2.795586 4.939718 5.994495 5.458065 3.628794 16 17 18 19 20 16 C 0.000000 17 H 1.087929 0.000000 18 H 1.094934 1.761417 0.000000 19 H 1.094331 1.774539 1.776069 0.000000 20 C 2.528756 2.786901 2.718899 3.499650 0.000000 21 H 3.497982 3.823715 3.706019 4.367285 1.095676 22 H 2.711073 3.044206 2.442673 3.725239 1.093720 23 H 2.819692 2.637374 3.136319 3.833636 1.096368 24 H 2.112521 3.043738 2.390471 2.476774 2.163941 21 22 23 24 21 H 0.000000 22 H 1.772474 0.000000 23 H 1.775594 1.769949 0.000000 24 H 2.528412 2.485688 3.083680 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.909083 -0.484157 0.218111 2 6 0 -0.570196 0.254563 0.130689 3 6 0 -0.653310 1.534902 -0.414189 4 6 0 0.438657 2.408949 -0.510096 5 6 0 1.716970 2.064861 -0.021993 6 6 0 1.887224 0.836335 0.538367 7 6 0 0.788433 -0.156691 0.640328 8 7 0 1.441534 -1.422478 0.005926 9 8 0 2.619432 -1.321494 -0.275235 10 8 0 0.784151 -2.416483 -0.164201 11 1 0 0.705086 -0.383607 1.718921 12 1 0 2.856357 0.549240 0.929197 13 1 0 2.544071 2.763815 -0.087382 14 1 0 0.286125 3.385965 -0.962935 15 1 0 -1.614111 1.878482 -0.781763 16 6 0 -3.040041 0.080045 1.101157 17 1 0 -3.429857 1.019389 0.714808 18 1 0 -3.860330 -0.645208 1.097428 19 1 0 -2.716292 0.231119 2.135528 20 6 0 -2.439699 -0.725660 -1.219412 21 1 0 -1.696188 -1.218003 -1.856040 22 1 0 -3.325855 -1.365155 -1.174721 23 1 0 -2.729762 0.217093 -1.698058 24 1 0 -1.652378 -1.450842 0.661247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173934 0.8203376 0.5649347 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 707.4097694355 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.960206351 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0093 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36311 -19.35736 -14.75465 -10.45829 -10.44682 Alpha occ. eigenvalues -- -10.43682 -10.42567 -10.39746 -10.39739 -10.36980 Alpha occ. eigenvalues -- -10.32835 -10.32712 -1.41584 -1.24027 -1.08186 Alpha occ. eigenvalues -- -0.99618 -0.99142 -0.92943 -0.87272 -0.83251 Alpha occ. eigenvalues -- -0.81638 -0.79429 -0.75509 -0.72903 -0.72081 Alpha occ. eigenvalues -- -0.69436 -0.68733 -0.66530 -0.65601 -0.62671 Alpha occ. eigenvalues -- -0.61459 -0.58941 -0.57332 -0.56395 -0.55988 Alpha occ. eigenvalues -- -0.54188 -0.52811 -0.50971 -0.49836 -0.48943 Alpha occ. eigenvalues -- -0.48382 -0.47830 -0.46673 -0.44479 Alpha virt. eigenvalues -- -0.32322 -0.23356 -0.20481 -0.12541 -0.08884 Alpha virt. eigenvalues -- -0.05882 -0.04670 -0.04275 -0.03537 -0.01026 Alpha virt. eigenvalues -- 0.00065 0.01402 0.02015 0.02162 0.03445 Alpha virt. eigenvalues -- 0.05028 0.05324 0.06773 0.06913 0.07812 Alpha virt. eigenvalues -- 0.11134 0.11703 0.12380 0.14495 0.14952 Alpha virt. eigenvalues -- 0.21483 0.28166 0.29098 0.30913 0.31905 Alpha virt. eigenvalues -- 0.32554 0.35144 0.36085 0.36570 0.37556 Alpha virt. eigenvalues -- 0.38888 0.39354 0.40589 0.40975 0.42818 Alpha virt. eigenvalues -- 0.44014 0.46891 0.47602 0.47882 0.53542 Alpha virt. eigenvalues -- 0.54887 0.55336 0.57459 0.59742 0.62163 Alpha virt. eigenvalues -- 0.62972 0.64418 0.65162 0.66040 0.66693 Alpha virt. eigenvalues -- 0.67467 0.68320 0.69664 0.70213 0.72069 Alpha virt. eigenvalues -- 0.73111 0.74214 0.75224 0.76539 0.77219 Alpha virt. eigenvalues -- 0.78130 0.78522 0.80437 0.82663 0.84000 Alpha virt. eigenvalues -- 0.84951 0.85553 0.86935 0.88885 0.89359 Alpha virt. eigenvalues -- 0.94740 0.95006 0.99399 1.02254 1.04633 Alpha virt. eigenvalues -- 1.10018 1.11514 1.17952 1.21250 1.22915 Alpha virt. eigenvalues -- 1.23922 1.26142 1.28363 1.30379 1.30991 Alpha virt. eigenvalues -- 1.35983 1.39720 1.42716 1.47420 1.49930 Alpha virt. eigenvalues -- 1.51421 1.55782 1.56502 1.59881 1.62096 Alpha virt. eigenvalues -- 1.62841 1.65529 1.67775 1.69191 1.70567 Alpha virt. eigenvalues -- 1.72437 1.75623 1.76985 1.78946 1.80461 Alpha virt. eigenvalues -- 1.83064 1.84780 1.87641 1.87964 1.90558 Alpha virt. eigenvalues -- 1.90981 1.94640 1.96410 1.98345 1.99459 Alpha virt. eigenvalues -- 1.99837 2.01605 2.06571 2.10402 2.11359 Alpha virt. eigenvalues -- 2.12288 2.15304 2.23803 2.27435 2.28733 Alpha virt. eigenvalues -- 2.29442 2.33357 2.36778 2.37473 2.42340 Alpha virt. eigenvalues -- 2.44172 2.46575 2.52231 2.52290 2.55062 Alpha virt. eigenvalues -- 2.57329 2.65674 2.68337 2.69581 2.75723 Alpha virt. eigenvalues -- 2.85612 2.91046 3.09722 3.51896 3.67811 Alpha virt. eigenvalues -- 3.73562 3.86890 3.94615 3.98568 4.05988 Alpha virt. eigenvalues -- 4.13463 4.17125 4.22851 4.41584 4.52489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041059 0.350226 -0.045638 0.004949 0.000066 0.003370 2 C 0.350226 4.855591 0.526348 -0.012033 -0.019122 -0.039490 3 C -0.045638 0.526348 4.953924 0.483647 -0.046567 -0.027630 4 C 0.004949 -0.012033 0.483647 4.871349 0.477015 -0.017092 5 C 0.000066 -0.019122 -0.046567 0.477015 4.838691 0.554739 6 C 0.003370 -0.039490 -0.027630 -0.017092 0.554739 5.003487 7 C -0.038320 0.330263 -0.053012 -0.036662 -0.027262 0.298158 8 N -0.001734 -0.023994 0.001093 -0.000674 0.001677 -0.036738 9 O -0.000009 0.001570 0.000062 0.000004 -0.000662 0.007181 10 O 0.000574 0.001653 0.000121 -0.000010 0.000035 0.005640 11 H -0.001612 -0.022328 0.000884 0.000154 0.000759 -0.032079 12 H -0.000054 0.002659 0.000404 0.003952 -0.022628 0.357092 13 H 0.000003 -0.000054 0.004052 -0.035627 0.372854 -0.036503 14 H -0.000129 0.003824 -0.032983 0.360580 -0.035436 0.004841 15 H -0.007059 -0.048324 0.373942 -0.036534 0.004395 -0.000090 16 C 0.349480 -0.027262 -0.006711 -0.000027 0.000010 -0.000067 17 H -0.032153 -0.008641 0.004054 0.000014 -0.000002 0.000005 18 H -0.026597 0.004263 -0.000003 0.000002 0.000000 0.000001 19 H -0.031273 -0.002070 -0.000035 0.000004 -0.000002 -0.000019 20 C 0.342591 -0.035790 -0.010426 0.000178 -0.000013 -0.000081 21 H -0.031751 -0.000812 -0.000561 -0.000040 0.000007 -0.000038 22 H -0.027375 0.004760 0.000170 0.000001 0.000000 0.000000 23 H -0.032668 -0.012976 0.005564 0.000178 -0.000007 0.000012 24 H 0.378738 -0.055732 0.007401 -0.000186 -0.000033 0.000229 7 8 9 10 11 12 1 C -0.038320 -0.001734 -0.000009 0.000574 -0.001612 -0.000054 2 C 0.330263 -0.023994 0.001570 0.001653 -0.022328 0.002659 3 C -0.053012 0.001093 0.000062 0.000121 0.000884 0.000404 4 C -0.036662 -0.000674 0.000004 -0.000010 0.000154 0.003952 5 C -0.027262 0.001677 -0.000662 0.000035 0.000759 -0.022628 6 C 0.298158 -0.036738 0.007181 0.005640 -0.032079 0.357092 7 C 5.461853 0.166726 -0.110910 -0.096800 0.344173 -0.030585 8 N 0.166726 5.807639 0.297567 0.315169 -0.016625 -0.005571 9 O -0.110910 0.297567 8.203312 -0.101960 0.000364 0.006156 10 O -0.096800 0.315169 -0.101960 8.162481 -0.001250 0.000033 11 H 0.344173 -0.016625 0.000364 -0.001250 0.435026 -0.001432 12 H -0.030585 -0.005571 0.006156 0.000033 -0.001432 0.435024 13 H 0.004316 -0.000022 -0.000023 0.000001 -0.000132 -0.004235 14 H 0.000198 0.000002 0.000000 0.000000 0.000014 -0.000118 15 H 0.005385 -0.000028 0.000001 0.000000 -0.000115 0.000006 16 C 0.001471 0.000051 0.000000 0.000076 0.000014 0.000001 17 H -0.000204 -0.000001 0.000000 -0.000001 0.000001 0.000000 18 H -0.000020 -0.000001 0.000000 0.000001 -0.000013 0.000000 19 H 0.000424 0.000001 0.000000 0.000001 0.000263 0.000000 20 C 0.002168 0.000166 0.000003 -0.000662 0.000131 0.000001 21 H -0.000084 0.000273 -0.000003 0.001614 -0.000004 0.000000 22 H -0.000052 -0.000004 0.000000 -0.000012 -0.000001 0.000000 23 H -0.000202 -0.000003 0.000000 0.000008 0.000000 0.000000 24 H -0.006591 -0.000346 0.000037 0.006914 0.001048 0.000002 13 14 15 16 17 18 1 C 0.000003 -0.000129 -0.007059 0.349480 -0.032153 -0.026597 2 C -0.000054 0.003824 -0.048324 -0.027262 -0.008641 0.004263 3 C 0.004052 -0.032983 0.373942 -0.006711 0.004054 -0.000003 4 C -0.035627 0.360580 -0.036534 -0.000027 0.000014 0.000002 5 C 0.372854 -0.035436 0.004395 0.000010 -0.000002 0.000000 6 C -0.036503 0.004841 -0.000090 -0.000067 0.000005 0.000001 7 C 0.004316 0.000198 0.005385 0.001471 -0.000204 -0.000020 8 N -0.000022 0.000002 -0.000028 0.000051 -0.000001 -0.000001 9 O -0.000023 0.000000 0.000001 0.000000 0.000000 0.000000 10 O 0.000001 0.000000 0.000000 0.000076 -0.000001 0.000001 11 H -0.000132 0.000014 -0.000115 0.000014 0.000001 -0.000013 12 H -0.004235 -0.000118 0.000006 0.000001 0.000000 0.000000 13 H 0.471654 -0.003920 -0.000090 0.000000 0.000000 0.000000 14 H -0.003920 0.467146 -0.004442 -0.000001 0.000004 0.000000 15 H -0.000090 -0.004442 0.492481 0.001069 0.002476 -0.000109 16 C 0.000000 -0.000001 0.001069 5.095883 0.373826 0.379472 17 H 0.000000 0.000004 0.002476 0.373826 0.537706 -0.026423 18 H 0.000000 0.000000 -0.000109 0.379472 -0.026423 0.493255 19 H 0.000000 0.000000 -0.000030 0.373957 -0.027426 -0.023687 20 C 0.000000 0.000005 0.001144 -0.051301 -0.004511 -0.004115 21 H 0.000000 0.000000 -0.000082 0.004372 -0.000023 0.000042 22 H 0.000000 0.000000 -0.000148 -0.003277 -0.000324 0.003589 23 H 0.000000 0.000009 0.004289 -0.004828 0.003605 -0.000234 24 H 0.000000 0.000002 0.000375 -0.040879 0.005057 -0.005021 19 20 21 22 23 24 1 C -0.031273 0.342591 -0.031751 -0.027375 -0.032668 0.378738 2 C -0.002070 -0.035790 -0.000812 0.004760 -0.012976 -0.055732 3 C -0.000035 -0.010426 -0.000561 0.000170 0.005564 0.007401 4 C 0.000004 0.000178 -0.000040 0.000001 0.000178 -0.000186 5 C -0.000002 -0.000013 0.000007 0.000000 -0.000007 -0.000033 6 C -0.000019 -0.000081 -0.000038 0.000000 0.000012 0.000229 7 C 0.000424 0.002168 -0.000084 -0.000052 -0.000202 -0.006591 8 N 0.000001 0.000166 0.000273 -0.000004 -0.000003 -0.000346 9 O 0.000000 0.000003 -0.000003 0.000000 0.000000 0.000037 10 O 0.000001 -0.000662 0.001614 -0.000012 0.000008 0.006914 11 H 0.000263 0.000131 -0.000004 -0.000001 0.000000 0.001048 12 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000002 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000005 0.000000 0.000000 0.000009 0.000002 15 H -0.000030 0.001144 -0.000082 -0.000148 0.004289 0.000375 16 C 0.373957 -0.051301 0.004372 -0.003277 -0.004828 -0.040879 17 H -0.027426 -0.004511 -0.000023 -0.000324 0.003605 0.005057 18 H -0.023687 -0.004115 0.000042 0.003589 -0.000234 -0.005021 19 H 0.532527 0.004513 -0.000151 0.000046 -0.000030 -0.002501 20 C 0.004513 5.126160 0.373213 0.377039 0.372987 -0.033503 21 H -0.000151 0.373213 0.523718 -0.022388 -0.028315 -0.002742 22 H 0.000046 0.377039 -0.022388 0.492073 -0.024551 -0.003853 23 H -0.000030 0.372987 -0.028315 -0.024551 0.542393 0.004584 24 H -0.002501 -0.033503 -0.002742 -0.003853 0.004584 0.558478 Mulliken charges: 1 1 C -0.194684 2 C 0.227470 3 C -0.138099 4 C -0.063141 5 C -0.098513 6 C -0.044928 7 C -0.214430 8 N 0.495375 9 O -0.302687 10 O -0.293626 11 H 0.292759 12 H 0.259289 13 H 0.227724 14 H 0.240403 15 H 0.211488 16 C -0.445327 17 H 0.172961 18 H 0.205598 19 H 0.175489 20 C -0.459896 21 H 0.183756 22 H 0.204308 23 H 0.170185 24 H 0.188524 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006161 2 C 0.227470 3 C 0.073390 4 C 0.177263 5 C 0.129211 6 C 0.214361 7 C 0.078329 8 N 0.495375 9 O -0.302687 10 O -0.293626 16 C 0.108721 20 C 0.098354 Electronic spatial extent (au): = 2070.3343 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6875 Y= 5.5841 Z= 1.4141 Tot= 5.8013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7078 YY= -55.3671 ZZ= -62.6812 XY= 7.9769 XZ= 3.9674 YZ= -4.8128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5442 YY= 0.8849 ZZ= -6.4291 XY= 7.9769 XZ= 3.9674 YZ= -4.8128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0231 YYY= 38.6953 ZZZ= 3.9272 XYY= 10.1188 XXY= 8.8817 XXZ= 9.2953 XZZ= 3.7820 YZZ= -6.6344 YYZ= -10.9702 XYZ= -1.7888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1322.8754 YYYY= -772.0258 ZZZZ= -251.5166 XXXY= 54.6607 XXXZ= 16.4853 YYYX= 27.1538 YYYZ= -42.6446 ZZZX= 0.3933 ZZZY= -1.3785 XXYY= -350.9032 XXZZ= -272.1027 YYZZ= -182.9860 XXYZ= -4.5647 YYXZ= 3.9985 ZZXY= -8.4463 N-N= 7.074097694355D+02 E-N=-2.689998909964D+03 KE= 5.498384976765D+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 -0.034081139 -0.013467996 0.004933577 2 6 0.034748379 0.007508118 -0.005824833 3 6 -0.002936789 -0.000433104 0.000614134 4 6 0.000835297 -0.001628319 -0.002562306 5 6 -0.002742959 0.003079783 0.002830884 6 6 0.010611473 0.008243039 0.012143545 7 6 0.000852969 0.008557995 0.005239766 8 7 -0.013078637 -0.014582028 -0.007138590 9 8 -0.000407388 -0.000902052 0.011902911 10 8 0.005387895 0.005517419 -0.022360984 11 1 -0.002107593 -0.002791961 -0.006225077 12 1 0.000036690 -0.000143290 -0.002042682 13 1 0.000626036 0.000274389 -0.000338547 14 1 0.000049639 -0.000203774 0.000153317 15 1 -0.000135658 0.001098739 0.000333847 16 6 0.001475197 0.005700046 0.009792055 17 1 0.004969827 0.001218123 0.001136145 18 1 -0.001054047 -0.000437624 0.001736002 19 1 0.000396265 0.000346956 -0.000466712 20 6 -0.000102249 -0.004084102 0.002713739 21 1 0.000054898 0.000938454 -0.000893915 22 1 -0.000840365 0.000800293 0.000172306 23 1 -0.000803578 -0.000227460 -0.001145024 24 1 -0.001754163 -0.004381642 -0.004703560 ------------------------------------------------------------------- Cartesian Forces: Max 0.034748379 RMS 0.007965973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036759456 RMS 0.007732232 Search for a local minimum. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00347 Eigenvalues --- 0.00872 0.00925 0.01598 0.01859 0.02001 Eigenvalues --- 0.02111 0.02123 0.02314 0.03157 0.04373 Eigenvalues --- 0.04833 0.05226 0.05305 0.05531 0.05606 Eigenvalues --- 0.05759 0.05786 0.07739 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16905 0.17269 Eigenvalues --- 0.19494 0.20450 0.21997 0.22916 0.24879 Eigenvalues --- 0.25000 0.25000 0.26880 0.27546 0.28360 Eigenvalues --- 0.29271 0.30778 0.33097 0.33122 0.34087 Eigenvalues --- 0.34165 0.34249 0.34317 0.34359 0.34386 Eigenvalues --- 0.35053 0.35091 0.35414 0.35447 0.35552 Eigenvalues --- 0.42261 0.43498 0.45719 0.51534 0.97545 Eigenvalues --- 1.02935 RFO step: Lambda=-3.21393066D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.13713467 RMS(Int)= 0.00712636 Iteration 2 RMS(Cart)= 0.01317301 RMS(Int)= 0.00123770 Iteration 3 RMS(Cart)= 0.00012915 RMS(Int)= 0.00123654 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00123654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89441 -0.01327 0.00000 -0.03778 -0.03778 2.85663 R2 2.91359 0.00149 0.00000 0.00437 0.00437 2.91796 R3 2.93142 0.00123 0.00000 0.00371 0.00371 2.93513 R4 2.06728 0.00285 0.00000 0.00702 0.00702 2.07430 R5 2.63416 -0.00443 0.00000 -0.00859 -0.00852 2.62565 R6 2.85013 -0.00802 0.00000 -0.02425 -0.02478 2.82534 R7 2.64936 0.00081 0.00000 0.00316 0.00373 2.65309 R8 2.04954 -0.00037 0.00000 -0.00089 -0.00089 2.04866 R9 2.66627 0.00544 0.00000 0.01273 0.01324 2.67952 R10 2.05528 0.00010 0.00000 0.00025 0.00025 2.05553 R11 2.57188 0.00107 0.00000 0.00218 0.00215 2.57403 R12 2.05008 -0.00020 0.00000 -0.00047 -0.00047 2.04960 R13 2.80536 0.01196 0.00000 0.02793 0.02740 2.83276 R14 2.04788 -0.00134 0.00000 -0.00319 -0.00319 2.04469 R15 2.94653 0.01286 0.00000 0.03954 0.03954 2.98607 R16 2.08881 0.00017 0.00000 0.00042 0.00042 2.08923 R17 2.29638 0.01113 0.00000 0.01022 0.01022 2.30660 R18 2.27486 0.01556 0.00000 0.01356 0.01356 2.28842 R19 2.05589 0.00513 0.00000 0.01239 0.01239 2.06828 R20 2.06913 -0.00144 0.00000 -0.00356 -0.00356 2.06557 R21 2.06799 0.00002 0.00000 0.00004 0.00004 2.06802 R22 2.07053 -0.00114 0.00000 -0.00283 -0.00283 2.06770 R23 2.06683 -0.00013 0.00000 -0.00033 -0.00033 2.06650 R24 2.07183 -0.00102 0.00000 -0.00252 -0.00252 2.06931 A1 2.09140 -0.01838 0.00000 -0.09151 -0.09092 2.00049 A2 1.89780 0.00575 0.00000 0.01843 0.01821 1.91601 A3 1.81748 0.00601 0.00000 0.04170 0.04248 1.85996 A4 1.91432 0.00932 0.00000 0.03067 0.03017 1.94449 A5 1.83743 0.00392 0.00000 0.02982 0.03069 1.86813 A6 1.89449 -0.00683 0.00000 -0.02625 -0.02708 1.86742 A7 1.99675 0.02750 0.00000 0.09599 0.09669 2.09344 A8 2.26093 -0.03676 0.00000 -0.11752 -0.11711 2.14382 A9 2.02222 0.00918 0.00000 0.02287 0.02168 2.04390 A10 2.15667 -0.00432 0.00000 -0.01757 -0.01766 2.13901 A11 2.06720 0.00238 0.00000 0.00984 0.00985 2.07705 A12 2.05930 0.00193 0.00000 0.00769 0.00772 2.06702 A13 2.12935 0.00108 0.00000 0.00753 0.00795 2.13730 A14 2.07065 -0.00044 0.00000 -0.00327 -0.00349 2.06716 A15 2.08309 -0.00065 0.00000 -0.00432 -0.00453 2.07856 A16 2.06680 0.00001 0.00000 0.00172 0.00154 2.06834 A17 2.10921 -0.00067 0.00000 -0.00410 -0.00404 2.10517 A18 2.10717 0.00067 0.00000 0.00243 0.00249 2.10966 A19 2.14064 -0.00226 0.00000 -0.01273 -0.01396 2.12668 A20 2.09382 0.00270 0.00000 0.01401 0.01459 2.10841 A21 2.04872 -0.00045 0.00000 -0.00125 -0.00065 2.04807 A22 2.05008 -0.00368 0.00000 -0.00159 0.00049 2.05057 A23 2.05013 -0.02512 0.00000 -0.11051 -0.11368 1.93645 A24 1.89418 0.00393 0.00000 -0.01421 -0.01821 1.87597 A25 1.77732 0.02967 0.00000 0.14911 0.15133 1.92865 A26 1.83397 -0.00020 0.00000 0.02571 0.02619 1.86017 A27 1.83584 -0.00230 0.00000 -0.03785 -0.04482 1.79102 A28 2.01826 0.00687 0.00000 0.02257 0.02254 2.04080 A29 2.09334 -0.02368 0.00000 -0.07758 -0.07761 2.01573 A30 2.17153 0.01681 0.00000 0.05515 0.05512 2.22665 A31 1.95562 0.00088 0.00000 0.00530 0.00530 1.96092 A32 1.88095 -0.00202 0.00000 -0.01005 -0.01004 1.87090 A33 1.95505 0.00098 0.00000 0.00398 0.00397 1.95902 A34 1.87786 0.00097 0.00000 0.00621 0.00623 1.88409 A35 1.89914 -0.00092 0.00000 -0.00383 -0.00385 1.89529 A36 1.89262 0.00010 0.00000 -0.00170 -0.00170 1.89092 A37 1.95658 0.00006 0.00000 0.00073 0.00070 1.95727 A38 1.90742 -0.00199 0.00000 -0.01161 -0.01161 1.89581 A39 1.94035 0.00140 0.00000 0.00836 0.00835 1.94870 A40 1.88684 0.00039 0.00000 -0.00114 -0.00117 1.88567 A41 1.88836 -0.00001 0.00000 0.00362 0.00358 1.89195 A42 1.88205 0.00015 0.00000 -0.00010 -0.00008 1.88198 D1 -1.09551 -0.00065 0.00000 0.01958 0.01920 -1.07631 D2 1.95436 -0.00065 0.00000 0.04122 0.04063 1.99498 D3 1.12435 0.00256 0.00000 0.00295 0.00309 1.12743 D4 -2.10897 0.00257 0.00000 0.02458 0.02451 -2.08445 D5 3.14159 0.00026 0.00000 0.00175 0.00230 -3.13929 D6 -0.09172 0.00027 0.00000 0.02338 0.02373 -0.06800 D7 1.17472 0.00038 0.00000 -0.01691 -0.01678 1.15794 D8 -3.04582 0.00080 0.00000 -0.01257 -0.01246 -3.05827 D9 -0.96539 0.00021 0.00000 -0.01876 -0.01864 -0.98403 D10 -1.03749 -0.00103 0.00000 0.00632 0.00650 -1.03099 D11 1.02516 -0.00061 0.00000 0.01066 0.01083 1.03598 D12 3.10559 -0.00120 0.00000 0.00447 0.00464 3.11022 D13 -3.07270 0.00032 0.00000 0.00608 0.00580 -3.06689 D14 -1.01005 0.00075 0.00000 0.01042 0.01013 -0.99992 D15 1.07038 0.00015 0.00000 0.00423 0.00394 1.07432 D16 0.92153 0.00677 0.00000 0.04585 0.04590 0.96743 D17 3.01308 0.00596 0.00000 0.03712 0.03719 3.05027 D18 -1.19465 0.00575 0.00000 0.03474 0.03478 -1.15987 D19 -3.04425 -0.00558 0.00000 -0.03635 -0.03638 -3.08062 D20 -0.95269 -0.00639 0.00000 -0.04508 -0.04509 -0.99778 D21 1.12277 -0.00661 0.00000 -0.04746 -0.04750 1.07526 D22 -1.04531 0.00030 0.00000 0.00104 0.00102 -1.04429 D23 1.04625 -0.00051 0.00000 -0.00769 -0.00770 1.03855 D24 3.12170 -0.00073 0.00000 -0.01006 -0.01011 3.11159 D25 3.07268 -0.00497 0.00000 0.00178 0.00390 3.07658 D26 -0.06495 -0.00216 0.00000 0.01369 0.01526 -0.04968 D27 0.00967 -0.00223 0.00000 -0.00823 -0.00833 0.00134 D28 -3.12796 0.00057 0.00000 0.00368 0.00303 -3.12493 D29 -3.02933 0.00040 0.00000 -0.02385 -0.02284 -3.05217 D30 1.12379 -0.01609 0.00000 -0.13732 -0.13488 0.98891 D31 -0.95401 0.00074 0.00000 -0.00229 -0.00243 -0.95644 D32 0.01944 0.00115 0.00000 0.00107 0.00156 0.02100 D33 -2.11063 -0.01533 0.00000 -0.11240 -0.11048 -2.22111 D34 2.09476 0.00150 0.00000 0.02263 0.02197 2.11673 D35 -0.03007 0.00070 0.00000 0.00123 0.00116 -0.02891 D36 3.12680 0.00135 0.00000 0.00601 0.00590 3.13270 D37 3.10757 -0.00210 0.00000 -0.01062 -0.01014 3.09744 D38 -0.01874 -0.00145 0.00000 -0.00584 -0.00540 -0.02414 D39 0.01783 0.00203 0.00000 0.01381 0.01366 0.03149 D40 -3.11917 -0.00045 0.00000 0.00277 0.00317 -3.11599 D41 -3.13915 0.00138 0.00000 0.00901 0.00890 -3.13025 D42 0.00704 -0.00110 0.00000 -0.00203 -0.00159 0.00546 D43 0.01308 -0.00303 0.00000 -0.02111 -0.02041 -0.00733 D44 -3.13225 -0.00405 0.00000 -0.00957 -0.00840 -3.14066 D45 -3.13310 -0.00056 0.00000 -0.01010 -0.00991 3.14017 D46 0.00475 -0.00158 0.00000 0.00144 0.00209 0.00684 D47 -0.03166 0.00153 0.00000 0.01407 0.01330 -0.01836 D48 2.23353 -0.00923 0.00000 -0.00713 -0.00608 2.22745 D49 -2.13871 -0.00110 0.00000 0.01370 0.01634 -2.12237 D50 3.11359 0.00251 0.00000 0.00278 0.00166 3.11524 D51 -0.90441 -0.00824 0.00000 -0.01843 -0.01772 -0.92213 D52 1.00653 -0.00011 0.00000 0.00241 0.00470 1.01123 D53 2.36889 0.00489 0.00000 0.05109 0.04677 2.41565 D54 -0.78354 0.00537 0.00000 0.06397 0.05965 -0.72389 D55 0.10373 0.00226 0.00000 0.00431 0.00576 0.10949 D56 -3.04870 0.00274 0.00000 0.01719 0.01864 -3.03006 D57 -1.80579 -0.00753 0.00000 -0.06544 -0.06257 -1.86836 D58 1.32497 -0.00705 0.00000 -0.05256 -0.04969 1.27528 Item Value Threshold Converged? Maximum Force 0.036759 0.000450 NO RMS Force 0.007732 0.000300 NO Maximum Displacement 0.664537 0.001800 NO RMS Displacement 0.144700 0.001200 NO Predicted change in Energy=-1.815157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058051 -0.048742 0.069192 2 6 0 0.084496 -0.002251 1.573401 3 6 0 1.348480 0.016839 2.150032 4 6 0 1.545364 0.136626 3.534941 5 6 0 0.469267 0.281639 4.446827 6 6 0 -0.802487 0.267512 3.959176 7 6 0 -1.086754 0.113209 2.495456 8 7 0 -2.115275 -1.061477 2.252216 9 8 0 -2.609523 -1.577278 3.241930 10 8 0 -2.317818 -1.345098 1.092473 11 1 0 -1.663096 1.005923 2.190191 12 1 0 -1.651133 0.376025 4.621566 13 1 0 0.656834 0.395539 5.508999 14 1 0 2.564445 0.135845 3.915270 15 1 0 2.219966 -0.049119 1.508595 16 6 0 0.543214 1.165246 -0.671758 17 1 0 1.632849 1.211218 -0.579643 18 1 0 0.299231 1.050559 -1.731040 19 1 0 0.123204 2.113453 -0.322331 20 6 0 0.517958 -1.385704 -0.472275 21 1 0 0.055121 -2.256348 0.002056 22 1 0 0.321473 -1.440930 -1.546606 23 1 0 1.601409 -1.447557 -0.325972 24 1 0 -1.134979 -0.053991 -0.143144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511663 0.000000 3 C 2.512474 1.389432 0.000000 4 C 3.823182 2.449707 1.403954 0.000000 5 C 4.421640 2.912940 2.473540 1.417938 0.000000 6 C 3.973182 2.559578 2.821790 2.389458 1.362116 7 C 2.640306 1.495107 2.461497 2.830039 2.501482 8 N 3.165974 2.534116 3.629160 4.059694 3.646934 9 O 4.348873 3.538706 4.404457 4.504044 3.792927 10 O 2.798962 2.793858 4.051548 4.804720 4.654654 11 H 2.861315 2.109721 3.170093 3.585840 3.188097 12 H 4.841740 3.528004 3.903226 3.384620 2.129680 13 H 5.504539 3.996841 3.450282 2.180235 1.084604 14 H 4.658741 3.413732 2.146811 1.087739 2.166467 15 H 2.694669 2.136966 1.084103 2.143751 3.436212 16 C 1.544116 2.571810 3.151157 4.445074 5.194819 17 H 2.206270 2.916419 2.993081 4.253493 5.242465 18 H 2.139381 3.474744 4.151171 5.488049 6.227856 19 H 2.204820 2.841038 3.465497 4.561681 5.120563 20 C 1.553204 2.507314 3.087619 4.408043 5.194225 21 H 2.211524 2.747897 3.384369 4.519781 5.135063 22 H 2.166340 3.443893 4.104262 5.459736 6.237814 23 H 2.206048 2.827994 2.887737 4.173659 5.201103 24 H 1.097674 2.106258 3.381011 4.555094 4.873816 6 7 8 9 10 6 C 0.000000 7 C 1.499031 0.000000 8 N 2.530482 1.580161 0.000000 9 O 2.680126 2.394535 1.220601 0.000000 10 O 3.621427 2.368658 1.210978 2.181551 0.000000 11 H 2.101239 1.105575 2.117181 2.945302 2.675995 12 H 1.082005 2.215386 2.809922 2.576296 3.982616 13 H 2.132595 3.493029 4.518199 4.438547 5.602149 14 H 3.369792 3.917606 5.108728 5.491641 5.830769 15 H 3.903950 3.454655 4.513552 5.353848 4.737531 16 C 4.905343 3.714138 4.536020 5.725220 4.195216 17 H 5.236632 4.249482 5.218524 6.354357 4.993845 18 H 5.848548 4.545641 5.114378 6.332204 4.534352 19 H 4.753494 3.661270 4.660392 5.813196 4.463388 20 C 4.910648 3.691784 3.802879 4.859337 3.239091 21 H 4.771180 3.624324 3.346872 4.249500 2.765904 22 H 5.873304 4.553759 4.529103 5.615996 3.733601 23 H 5.204102 4.197936 4.539807 5.520752 4.169272 24 H 4.128310 2.644332 2.777364 3.994172 2.143085 11 12 13 14 15 11 H 0.000000 12 H 2.511672 0.000000 13 H 4.095013 2.472778 0.000000 14 H 4.648122 4.281079 2.499278 0.000000 15 H 4.081159 4.985653 4.317909 2.438229 0.000000 16 C 3.617173 5.784229 6.229536 5.117213 3.006679 17 H 4.310148 6.207629 6.220088 4.714715 2.508763 18 H 4.385063 6.679410 7.278400 6.152131 3.923487 19 H 3.275707 5.532544 6.102491 5.275211 3.524970 20 C 4.191134 5.809980 6.242416 5.074818 2.933793 21 H 4.287495 5.583955 6.141741 5.228052 3.439196 22 H 4.887664 6.725983 7.298400 6.111402 3.856898 23 H 4.796628 6.195370 6.191616 4.628470 2.388279 24 H 2.616634 4.811838 5.946376 5.494770 3.739507 16 17 18 19 20 16 C 0.000000 17 H 1.094487 0.000000 18 H 1.093050 1.769198 0.000000 19 H 1.094351 1.777432 1.773468 0.000000 20 C 2.558863 2.828164 2.750947 3.524545 0.000000 21 H 3.521301 3.853778 3.741503 4.382353 1.094179 22 H 2.758021 3.112653 2.498405 3.764545 1.093546 23 H 2.840085 2.671034 3.148090 3.855632 1.095033 24 H 2.140631 3.074435 2.407988 2.512557 2.148020 21 22 23 24 21 H 0.000000 22 H 1.770368 0.000000 23 H 1.775599 1.768680 0.000000 24 H 2.507548 2.452460 3.076243 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.815324 -0.222891 0.219465 2 6 0 -0.452378 0.418677 0.093409 3 6 0 -0.331369 1.686780 -0.461383 4 6 0 0.895600 2.365133 -0.535341 5 6 0 2.098428 1.820881 -0.018094 6 6 0 2.063246 0.577968 0.538044 7 6 0 0.793930 -0.214933 0.623125 8 7 0 0.999658 -1.656484 0.009519 9 8 0 2.134857 -1.959759 -0.320958 10 8 0 -0.000807 -2.333076 -0.078591 11 1 0 0.627582 -0.430076 1.694730 12 1 0 2.958951 0.127377 0.944756 13 1 0 3.025587 2.381259 -0.070235 14 1 0 0.914942 3.352560 -0.991183 15 1 0 -1.218329 2.181462 -0.840686 16 6 0 -2.807489 0.545914 1.118821 17 1 0 -3.086183 1.516380 0.696414 18 1 0 -3.713145 -0.061488 1.193722 19 1 0 -2.414714 0.704416 2.127884 20 6 0 -2.409608 -0.476333 -1.192992 21 1 0 -1.741192 -1.073448 -1.820608 22 1 0 -3.349882 -1.023746 -1.083146 23 1 0 -2.626776 0.461864 -1.714263 24 1 0 -1.657078 -1.205679 0.682038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1533528 0.9057913 0.5883549 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.5641747435 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995440 0.009999 -0.004998 0.094734 Ang= 10.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.974239876 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017037204 -0.008044691 0.002414532 2 6 0.014063250 0.006015986 -0.005139664 3 6 0.001831171 0.000340436 0.002603770 4 6 0.000265780 -0.000524822 -0.006329727 5 6 -0.005499751 0.001289969 -0.001460992 6 6 0.000168570 -0.003636745 -0.002946668 7 6 0.003380905 0.007208716 0.008828107 8 7 -0.006641045 -0.009728067 0.007451081 9 8 0.005642614 0.008112048 -0.005733097 10 8 -0.006096252 -0.002970934 0.000077896 11 1 -0.000947089 -0.001481762 -0.001810578 12 1 -0.002761044 -0.002036043 0.000522030 13 1 0.000454469 0.000501004 -0.000131299 14 1 -0.000165837 -0.000450363 0.000161163 15 1 0.000451784 -0.000177776 -0.000320699 16 6 0.004724025 0.001714525 0.003700006 17 1 0.000424842 0.000269947 0.000318526 18 1 -0.000007333 0.000709632 -0.000464637 19 1 -0.000202462 -0.000078538 0.000018863 20 6 0.002374868 0.000205902 0.000620275 21 1 -0.000513458 0.001063435 -0.000249106 22 1 -0.000357575 0.000299337 -0.000287073 23 1 0.000325276 0.000002701 -0.000412983 24 1 0.006121497 0.001396105 -0.001429724 ------------------------------------------------------------------- Cartesian Forces: Max 0.017037204 RMS 0.004328609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013101870 RMS 0.003422406 Search for a local minimum. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-02 DEPred=-1.82D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1713D+00 Trust test= 7.73D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00347 Eigenvalues --- 0.00922 0.00961 0.01606 0.01850 0.02001 Eigenvalues --- 0.02111 0.02123 0.02314 0.03386 0.04180 Eigenvalues --- 0.04768 0.05187 0.05257 0.05664 0.05724 Eigenvalues --- 0.05796 0.06363 0.07084 0.15398 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16083 0.18615 Eigenvalues --- 0.20434 0.21178 0.21995 0.22690 0.23975 Eigenvalues --- 0.24988 0.26521 0.27543 0.28318 0.29100 Eigenvalues --- 0.29583 0.31902 0.33097 0.34074 0.34106 Eigenvalues --- 0.34167 0.34249 0.34317 0.34386 0.35024 Eigenvalues --- 0.35090 0.35414 0.35438 0.35491 0.38677 Eigenvalues --- 0.42197 0.43772 0.45876 0.51671 0.98660 Eigenvalues --- 1.02693 RFO step: Lambda=-6.86222607D-03 EMin= 2.29911219D-03 Quartic linear search produced a step of -0.11331. Iteration 1 RMS(Cart)= 0.09770653 RMS(Int)= 0.00397924 Iteration 2 RMS(Cart)= 0.00541137 RMS(Int)= 0.00162652 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00162648 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00162648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85663 -0.00375 0.00428 -0.02461 -0.02033 2.83630 R2 2.91796 0.00226 -0.00050 0.00843 0.00793 2.92589 R3 2.93513 -0.00054 -0.00042 -0.00035 -0.00077 2.93436 R4 2.07430 -0.00574 -0.00080 -0.01191 -0.01270 2.06160 R5 2.62565 -0.00111 0.00097 -0.00479 -0.00381 2.62184 R6 2.82534 0.00944 0.00281 0.01739 0.02026 2.84560 R7 2.65309 -0.00495 -0.00042 -0.00826 -0.00872 2.64437 R8 2.04866 0.00056 0.00010 0.00105 0.00115 2.04981 R9 2.67952 0.00293 -0.00150 0.01014 0.00858 2.68810 R10 2.05553 -0.00010 -0.00003 -0.00016 -0.00019 2.05534 R11 2.57403 -0.00347 -0.00024 -0.00520 -0.00547 2.56855 R12 2.04960 0.00000 0.00005 -0.00016 -0.00011 2.04949 R13 2.83276 -0.00683 -0.00310 -0.00757 -0.01064 2.82212 R14 2.04469 0.00228 0.00036 0.00441 0.00477 2.04947 R15 2.98607 0.00775 -0.00448 0.03905 0.03457 3.02064 R16 2.08923 -0.00020 -0.00005 -0.00037 -0.00041 2.08882 R17 2.30660 -0.01036 -0.00116 -0.00581 -0.00697 2.29963 R18 2.28842 0.00164 -0.00154 0.00599 0.00445 2.29287 R19 2.06828 0.00047 -0.00140 0.00555 0.00414 2.07243 R20 2.06557 0.00038 0.00040 -0.00031 0.00009 2.06565 R21 2.06802 0.00001 0.00000 0.00004 0.00003 2.06805 R22 2.06770 -0.00073 0.00032 -0.00286 -0.00254 2.06516 R23 2.06650 0.00033 0.00004 0.00070 0.00074 2.06724 R24 2.06931 0.00027 0.00029 -0.00021 0.00008 2.06939 A1 2.00049 -0.00844 0.01030 -0.09561 -0.08529 1.91520 A2 1.91601 0.00394 -0.00206 0.01074 0.00628 1.92228 A3 1.85996 0.00309 -0.00481 0.06027 0.05578 1.91574 A4 1.94449 0.00157 -0.00342 0.00002 -0.00486 1.93963 A5 1.86813 0.00157 -0.00348 0.02729 0.02488 1.89300 A6 1.86742 -0.00133 0.00307 0.00740 0.00993 1.87735 A7 2.09344 -0.00234 -0.01096 0.02527 0.01403 2.10747 A8 2.14382 0.00211 0.01327 -0.03632 -0.02320 2.12062 A9 2.04390 0.00021 -0.00246 0.00929 0.00681 2.05072 A10 2.13901 -0.00208 0.00200 -0.01394 -0.01198 2.12703 A11 2.07705 0.00105 -0.00112 0.00730 0.00611 2.08317 A12 2.06702 0.00104 -0.00087 0.00635 0.00540 2.07242 A13 2.13730 0.00112 -0.00090 0.00672 0.00576 2.14306 A14 2.06716 -0.00039 0.00040 -0.00230 -0.00187 2.06528 A15 2.07856 -0.00073 0.00051 -0.00451 -0.00397 2.07460 A16 2.06834 0.00178 -0.00018 0.00624 0.00596 2.07431 A17 2.10517 -0.00133 0.00046 -0.00676 -0.00634 2.09883 A18 2.10966 -0.00045 -0.00028 0.00041 0.00010 2.10975 A19 2.12668 -0.00065 0.00158 -0.00842 -0.00681 2.11987 A20 2.10841 0.00179 -0.00165 0.01495 0.01325 2.12166 A21 2.04807 -0.00114 0.00007 -0.00645 -0.00642 2.04164 A22 2.05057 -0.00039 -0.00006 -0.00034 -0.00059 2.04999 A23 1.93645 0.01310 0.01288 0.01924 0.03264 1.96909 A24 1.87597 -0.00191 0.00206 -0.01123 -0.00856 1.86741 A25 1.92865 -0.01281 -0.01715 -0.00606 -0.02360 1.90505 A26 1.86017 0.00272 -0.00297 0.02263 0.01945 1.87962 A27 1.79102 -0.00088 0.00508 -0.02853 -0.02252 1.76850 A28 2.04080 -0.01173 -0.00255 -0.03177 -0.04427 1.99653 A29 2.01573 0.01278 0.00879 0.01562 0.01448 2.03021 A30 2.22665 -0.00105 -0.00625 0.01666 0.00009 2.22674 A31 1.96092 0.00001 -0.00060 0.00241 0.00181 1.96272 A32 1.87090 0.00111 0.00114 0.00301 0.00414 1.87504 A33 1.95902 -0.00052 -0.00045 -0.00258 -0.00303 1.95599 A34 1.88409 -0.00022 -0.00071 0.00401 0.00329 1.88738 A35 1.89529 0.00003 0.00044 -0.00306 -0.00262 1.89267 A36 1.89092 -0.00042 0.00019 -0.00366 -0.00347 1.88745 A37 1.95727 -0.00111 -0.00008 -0.00561 -0.00571 1.95156 A38 1.89581 -0.00059 0.00132 -0.00930 -0.00801 1.88781 A39 1.94870 0.00070 -0.00095 0.00864 0.00770 1.95640 A40 1.88567 0.00046 0.00013 -0.00147 -0.00139 1.88428 A41 1.89195 0.00056 -0.00041 0.00737 0.00697 1.89892 A42 1.88198 0.00002 0.00001 0.00025 0.00027 1.88225 D1 -1.07631 0.00109 -0.00218 0.13858 0.13556 -0.94075 D2 1.99498 0.00084 -0.00460 0.10829 0.10292 2.09791 D3 1.12743 -0.00012 -0.00035 0.07276 0.07245 1.19989 D4 -2.08445 -0.00037 -0.00278 0.04247 0.03982 -2.04464 D5 -3.13929 0.00196 -0.00026 0.11942 0.11983 -3.01946 D6 -0.06800 0.00172 -0.00269 0.08913 0.08720 0.01920 D7 1.15794 -0.00032 0.00190 -0.04256 -0.04005 1.11788 D8 -3.05827 0.00012 0.00141 -0.03435 -0.03232 -3.09059 D9 -0.98403 0.00002 0.00211 -0.03841 -0.03569 -1.01972 D10 -1.03099 -0.00021 -0.00074 0.01993 0.01855 -1.01245 D11 1.03598 0.00024 -0.00123 0.02814 0.02628 1.06226 D12 3.11022 0.00013 -0.00053 0.02408 0.02291 3.13314 D13 -3.06689 -0.00038 -0.00066 -0.00514 -0.00578 -3.07267 D14 -0.99992 0.00006 -0.00115 0.00307 0.00196 -0.99796 D15 1.07432 -0.00005 -0.00045 -0.00099 -0.00141 1.07291 D16 0.96743 0.00423 -0.00520 0.06933 0.06440 1.03183 D17 3.05027 0.00373 -0.00421 0.05796 0.05405 3.10433 D18 -1.15987 0.00380 -0.00394 0.05754 0.05388 -1.10599 D19 -3.08062 -0.00262 0.00412 -0.04829 -0.04453 -3.12515 D20 -0.99778 -0.00313 0.00511 -0.05967 -0.05487 -1.05265 D21 1.07526 -0.00306 0.00538 -0.06009 -0.05505 1.02021 D22 -1.04429 -0.00068 -0.00012 -0.01111 -0.01119 -1.05548 D23 1.03855 -0.00119 0.00087 -0.02248 -0.02153 1.01702 D24 3.11159 -0.00112 0.00115 -0.02290 -0.02171 3.08989 D25 3.07658 0.00051 -0.00044 -0.04982 -0.05092 3.02566 D26 -0.04968 -0.00008 -0.00173 -0.02728 -0.02949 -0.07918 D27 0.00134 0.00065 0.00094 -0.01937 -0.01835 -0.01701 D28 -3.12493 0.00006 -0.00034 0.00318 0.00308 -3.12184 D29 -3.05217 0.00011 0.00259 0.04297 0.04526 -3.00691 D30 0.98891 0.00626 0.01528 0.03338 0.04816 1.03707 D31 -0.95644 0.00192 0.00028 0.06356 0.06361 -0.89283 D32 0.02100 -0.00023 -0.00018 0.01416 0.01396 0.03496 D33 -2.22111 0.00593 0.01252 0.00457 0.01687 -2.20424 D34 2.11673 0.00158 -0.00249 0.03475 0.03231 2.14905 D35 -0.02891 -0.00047 -0.00013 0.00043 0.00031 -0.02860 D36 3.13270 -0.00047 -0.00067 0.00502 0.00443 3.13713 D37 3.09744 0.00011 0.00115 -0.02198 -0.02099 3.07645 D38 -0.02414 0.00012 0.00061 -0.01739 -0.01686 -0.04100 D39 0.03149 -0.00005 -0.00155 0.02509 0.02364 0.05512 D40 -3.11599 0.00055 -0.00036 0.00412 0.00380 -3.11219 D41 -3.13025 -0.00005 -0.00101 0.02049 0.01952 -3.11073 D42 0.00546 0.00055 0.00018 -0.00047 -0.00032 0.00514 D43 -0.00733 0.00053 0.00231 -0.02925 -0.02695 -0.03428 D44 -3.14066 0.00082 0.00095 -0.04074 -0.04002 3.10251 D45 3.14017 -0.00007 0.00112 -0.00820 -0.00697 3.13320 D46 0.00684 0.00022 -0.00024 -0.01970 -0.02004 -0.01320 D47 -0.01836 -0.00032 -0.00151 0.01052 0.00909 -0.00927 D48 2.22745 0.00582 0.00069 0.03207 0.03265 2.26010 D49 -2.12237 0.00029 -0.00185 0.00772 0.00538 -2.11699 D50 3.11524 -0.00058 -0.00019 0.02173 0.02167 3.13692 D51 -0.92213 0.00556 0.00201 0.04328 0.04523 -0.87690 D52 1.01123 0.00003 -0.00053 0.01893 0.01796 1.02919 D53 2.41565 -0.00016 -0.00530 0.09254 0.08690 2.50256 D54 -0.72389 -0.00285 -0.00676 -0.14908 -0.15450 -0.87839 D55 0.10949 0.00017 -0.00065 0.08182 0.08042 0.18991 D56 -3.03006 -0.00252 -0.00211 -0.15981 -0.16098 3.09214 D57 -1.86836 0.00270 0.00709 0.07280 0.07845 -1.78990 D58 1.27528 0.00000 0.00563 -0.16883 -0.16295 1.11233 Item Value Threshold Converged? Maximum Force 0.013102 0.000450 NO RMS Force 0.003422 0.000300 NO Maximum Displacement 0.286252 0.001800 NO RMS Displacement 0.097046 0.001200 NO Predicted change in Energy=-4.228717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083577 -0.057457 0.058086 2 6 0 0.093242 -0.028204 1.548253 3 6 0 1.358926 0.051200 2.110983 4 6 0 1.546297 0.217297 3.487740 5 6 0 0.464575 0.350344 4.401866 6 6 0 -0.807010 0.250378 3.932235 7 6 0 -1.087689 0.048591 2.479395 8 7 0 -2.095104 -1.180223 2.305655 9 8 0 -2.595899 -1.570203 3.343921 10 8 0 -2.454274 -1.425472 1.172947 11 1 0 -1.714080 0.892845 2.137811 12 1 0 -1.663279 0.309024 4.595237 13 1 0 0.657414 0.504578 5.457927 14 1 0 2.564130 0.268192 3.867717 15 1 0 2.230596 0.017699 1.466259 16 6 0 0.639097 1.155149 -0.577996 17 1 0 1.724972 1.121469 -0.428165 18 1 0 0.442841 1.126362 -1.652945 19 1 0 0.265270 2.107174 -0.188714 20 6 0 0.454654 -1.395222 -0.517989 21 1 0 -0.059632 -2.258525 -0.088443 22 1 0 0.275503 -1.398411 -1.597153 23 1 0 1.531662 -1.509623 -0.356275 24 1 0 -1.144437 0.004176 -0.188801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500905 0.000000 3 C 2.511376 1.387418 0.000000 4 C 3.807165 2.435827 1.399341 0.000000 5 C 4.397181 2.902464 2.477397 1.422480 0.000000 6 C 3.953119 2.563481 2.836884 2.395146 1.359219 7 C 2.623399 1.505829 2.474199 2.825438 2.489271 8 N 3.218448 2.586438 3.672142 4.075560 3.645366 9 O 4.404188 3.582410 4.448565 4.513716 3.764871 10 O 2.955433 2.929684 4.195351 4.905255 4.700971 11 H 2.808358 2.112421 3.186292 3.592873 3.188541 12 H 4.818247 3.533158 3.920678 3.396519 2.137022 13 H 5.479346 3.985938 3.449595 2.180431 1.084546 14 H 4.650773 3.401919 2.141428 1.087638 2.167993 15 H 2.709981 2.139419 1.084712 2.143476 3.441987 16 C 1.548312 2.493835 2.994573 4.269987 5.047494 17 H 2.212952 2.809006 2.779701 4.022905 5.050983 18 H 2.146199 3.420952 4.020242 5.335791 6.104377 19 H 2.206408 2.757986 3.272877 4.327700 4.919310 20 C 1.552795 2.503740 3.133902 4.453961 5.220352 21 H 2.206070 2.770646 3.490647 4.636571 5.219566 22 H 2.160303 3.435733 4.126190 5.484666 6.251569 23 H 2.211217 2.809071 2.924615 4.214133 5.219010 24 H 1.090952 2.133132 3.399713 4.560967 4.876779 6 7 8 9 10 6 C 0.000000 7 C 1.493400 0.000000 8 N 2.520232 1.598454 0.000000 9 O 2.619304 2.375415 1.216913 0.000000 10 O 3.624310 2.397337 1.213333 2.180397 0.000000 11 H 2.110804 1.105356 2.114465 2.880783 2.617909 12 H 1.084531 2.208148 2.765234 2.442758 3.917425 13 H 2.129999 3.482092 4.511289 4.399749 5.636378 14 H 3.371805 3.912984 5.123125 5.502723 5.942615 15 H 3.919468 3.469642 4.566321 5.416835 4.910885 16 C 4.822035 3.681562 4.609258 5.768377 4.392533 17 H 5.116915 4.185216 5.231112 6.335902 5.149424 18 H 5.789967 4.536557 5.237558 6.440037 4.784433 19 H 4.645396 3.631401 4.753969 5.847128 4.661505 20 C 4.909612 3.667115 3.810572 4.924514 3.364825 21 H 4.797815 3.601872 3.322286 4.322911 2.831853 22 H 5.870645 4.535454 4.571574 5.717401 3.889199 23 H 5.192140 4.162938 4.510854 5.543634 4.270046 24 H 4.142150 2.669169 2.920424 4.131045 2.369372 11 12 13 14 15 11 H 0.000000 12 H 2.526335 0.000000 13 H 4.098525 2.483565 0.000000 14 H 4.656807 4.289748 2.494035 0.000000 15 H 4.096015 5.003763 4.318028 2.437415 0.000000 16 C 3.603034 5.725313 6.070910 4.925121 2.829424 17 H 4.296927 6.113500 6.013844 4.459470 2.250068 18 H 4.367685 6.644063 7.141230 5.976123 3.762266 19 H 3.287118 5.462494 5.882742 5.012111 3.311700 20 C 4.122128 5.790957 6.273909 5.143078 3.014557 21 H 4.198160 5.576814 6.237878 5.377698 3.583775 22 H 4.812302 6.709687 7.317197 6.154688 3.900288 23 H 4.746279 6.167058 6.215003 4.697737 2.478478 24 H 2.554868 4.821737 5.948328 5.502591 3.759023 16 17 18 19 20 16 C 0.000000 17 H 1.096681 0.000000 18 H 1.093097 1.773125 0.000000 19 H 1.094367 1.777550 1.771298 0.000000 20 C 2.557736 2.820551 2.765258 3.522935 0.000000 21 H 3.518672 3.837262 3.762659 4.378921 1.092837 22 H 2.773364 3.133254 2.530927 3.777953 1.093937 23 H 2.819014 2.639163 3.132938 3.835759 1.095073 24 H 2.158056 3.088551 2.433613 2.531773 2.150296 21 22 23 24 21 H 0.000000 22 H 1.768705 0.000000 23 H 1.778990 1.769203 0.000000 24 H 2.511313 2.442731 3.079147 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.798254 -0.397092 0.252352 2 6 0 -0.523152 0.372085 0.064739 3 6 0 -0.537937 1.647785 -0.480513 4 6 0 0.614711 2.438939 -0.540762 5 6 0 1.869041 2.013482 -0.022020 6 6 0 1.972912 0.762453 0.499146 7 6 0 0.793352 -0.150207 0.576157 8 7 0 1.184548 -1.566916 -0.052298 9 8 0 2.373388 -1.709221 -0.269750 10 8 0 0.331978 -2.429081 -0.007875 11 1 0 0.644220 -0.417576 1.638271 12 1 0 2.916139 0.380039 0.873701 13 1 0 2.730166 2.671315 -0.066280 14 1 0 0.538523 3.429141 -0.984218 15 1 0 -1.473701 2.061115 -0.841213 16 6 0 -2.805477 0.451195 1.066711 17 1 0 -3.108461 1.363219 0.538391 18 1 0 -3.696423 -0.161784 1.225880 19 1 0 -2.407311 0.734428 2.045937 20 6 0 -2.389362 -0.796781 -1.126782 21 1 0 -1.693488 -1.410166 -1.704547 22 1 0 -3.293974 -1.386574 -0.952080 23 1 0 -2.668894 0.077453 -1.724078 24 1 0 -1.596561 -1.316931 0.803162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1420998 0.9100458 0.5794458 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.0879195781 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998669 0.012542 -0.003057 -0.049942 Ang= 5.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.974340741 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000937952 -0.004351719 0.002358219 2 6 -0.002678310 0.002878413 0.001452652 3 6 0.001832776 -0.000625833 0.001794731 4 6 -0.000274448 0.000276325 -0.002296013 5 6 -0.001993134 -0.000162397 -0.000437809 6 6 -0.000818548 -0.002229895 -0.002182921 7 6 0.011420918 0.002038143 0.002617713 8 7 -0.025277457 0.018436174 0.003002303 9 8 0.008361942 -0.007483724 -0.002882370 10 8 0.009516930 -0.007237840 -0.000130951 11 1 -0.000864289 -0.002451375 -0.000392153 12 1 0.000162007 -0.000847761 0.000214054 13 1 0.000518609 0.000453785 -0.000064279 14 1 -0.000123467 -0.000361547 0.000427827 15 1 0.000073233 -0.000905212 0.000613802 16 6 0.000962655 0.000998792 -0.002250799 17 1 -0.001936321 -0.000342376 -0.000920117 18 1 0.000698164 0.001094767 -0.001033757 19 1 -0.000253750 -0.000013701 0.000020181 20 6 0.000738904 -0.000187658 -0.001774671 21 1 -0.000411546 0.000184333 0.000199325 22 1 -0.000033862 -0.000171561 -0.000289771 23 1 -0.000290190 0.000470700 0.000428835 24 1 -0.000268770 0.000541167 0.001525970 ------------------------------------------------------------------- Cartesian Forces: Max 0.025277457 RMS 0.004576445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833851 RMS 0.002133052 Search for a local minimum. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-04 DEPred=-4.23D-03 R= 2.39D-02 Trust test= 2.39D-02 RLast= 4.70D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00323 0.00808 Eigenvalues --- 0.00927 0.01240 0.01683 0.01970 0.02008 Eigenvalues --- 0.02120 0.02154 0.02324 0.04093 0.04498 Eigenvalues --- 0.04921 0.05195 0.05249 0.05502 0.05718 Eigenvalues --- 0.05770 0.06229 0.07180 0.13972 0.15990 Eigenvalues --- 0.15995 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16018 0.16155 0.17630 Eigenvalues --- 0.20108 0.20657 0.21996 0.22395 0.23545 Eigenvalues --- 0.25102 0.26398 0.27542 0.28317 0.29124 Eigenvalues --- 0.29749 0.32540 0.33103 0.34007 0.34101 Eigenvalues --- 0.34165 0.34251 0.34317 0.34385 0.35059 Eigenvalues --- 0.35090 0.35373 0.35414 0.35475 0.36233 Eigenvalues --- 0.42172 0.43351 0.45679 0.51424 0.97077 Eigenvalues --- 1.02710 RFO step: Lambda=-8.95766593D-03 EMin= 2.29930951D-03 Quartic linear search produced a step of -0.49259. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.08070695 RMS(Int)= 0.01532121 Iteration 2 RMS(Cart)= 0.01526886 RMS(Int)= 0.00626194 Iteration 3 RMS(Cart)= 0.00060538 RMS(Int)= 0.00622851 Iteration 4 RMS(Cart)= 0.00001488 RMS(Int)= 0.00622849 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00622849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 0.00174 0.01001 -0.02856 -0.01855 2.81775 R2 2.92589 0.00283 -0.00391 0.01925 0.01535 2.94123 R3 2.93436 0.00028 0.00038 -0.00164 -0.00126 2.93310 R4 2.06160 -0.00005 0.00626 -0.02556 -0.01930 2.04230 R5 2.62184 0.00114 0.00188 -0.00451 -0.00263 2.61921 R6 2.84560 -0.00167 -0.00998 0.04010 0.03002 2.87563 R7 2.64437 -0.00154 0.00429 -0.01892 -0.01453 2.62984 R8 2.04981 -0.00028 -0.00057 0.00196 0.00139 2.05120 R9 2.68810 0.00073 -0.00423 0.01505 0.01092 2.69902 R10 2.05534 0.00002 0.00009 -0.00039 -0.00029 2.05505 R11 2.56855 -0.00114 0.00270 -0.01196 -0.00925 2.55931 R12 2.04949 0.00009 0.00005 0.00002 0.00007 2.04956 R13 2.82212 -0.00350 0.00524 -0.03074 -0.02558 2.79653 R14 2.04947 -0.00004 -0.00235 0.00962 0.00727 2.05674 R15 3.02064 0.00182 -0.01703 0.06149 0.04447 3.06511 R16 2.08882 -0.00126 0.00020 -0.00280 -0.00259 2.08623 R17 2.29963 -0.00350 0.00343 -0.01717 -0.01374 2.28590 R18 2.29287 -0.00123 -0.00219 0.00550 0.00331 2.29618 R19 2.07243 -0.00204 -0.00204 0.00266 0.00062 2.07305 R20 2.06565 0.00086 -0.00004 0.00210 0.00206 2.06771 R21 2.06805 0.00008 -0.00002 0.00018 0.00016 2.06821 R22 2.06516 0.00012 0.00125 -0.00412 -0.00287 2.06229 R23 2.06724 0.00029 -0.00036 0.00190 0.00153 2.06878 R24 2.06939 -0.00027 -0.00004 0.00021 0.00017 2.06956 A1 1.91520 0.00277 0.04201 -0.12465 -0.08243 1.83277 A2 1.92228 0.00036 -0.00309 0.01985 0.01599 1.93827 A3 1.91574 -0.00190 -0.02748 0.07360 0.04569 1.96143 A4 1.93963 -0.00187 0.00239 -0.00928 -0.00674 1.93289 A5 1.89300 -0.00054 -0.01225 0.02901 0.01704 1.91004 A6 1.87735 0.00109 -0.00489 0.01653 0.01117 1.88852 A7 2.10747 0.00411 -0.00691 0.01859 0.01189 2.11936 A8 2.12062 -0.00401 0.01143 -0.02869 -0.01710 2.10353 A9 2.05072 -0.00001 -0.00336 0.00935 0.00581 2.05653 A10 2.12703 -0.00154 0.00590 -0.02282 -0.01696 2.11007 A11 2.08317 0.00122 -0.00301 0.01297 0.01002 2.09319 A12 2.07242 0.00033 -0.00266 0.00934 0.00674 2.07916 A13 2.14306 0.00046 -0.00284 0.01083 0.00802 2.15108 A14 2.06528 0.00018 0.00092 -0.00226 -0.00137 2.06392 A15 2.07460 -0.00063 0.00195 -0.00841 -0.00649 2.06811 A16 2.07431 0.00037 -0.00294 0.01182 0.00880 2.08311 A17 2.09883 -0.00072 0.00312 -0.01326 -0.01015 2.08869 A18 2.10975 0.00034 -0.00005 0.00077 0.00071 2.11047 A19 2.11987 -0.00096 0.00336 -0.01302 -0.00989 2.10998 A20 2.12166 0.00031 -0.00653 0.02279 0.01637 2.13803 A21 2.04164 0.00065 0.00316 -0.00984 -0.00657 2.03507 A22 2.04999 0.00169 0.00029 0.00225 0.00273 2.05271 A23 1.96909 -0.00224 -0.01608 0.07409 0.05821 2.02730 A24 1.86741 0.00029 0.00422 -0.00729 -0.00295 1.86446 A25 1.90505 0.00037 0.01162 -0.07215 -0.06039 1.84466 A26 1.87962 0.00064 -0.00958 0.03809 0.02778 1.90740 A27 1.76850 -0.00102 0.01109 -0.03961 -0.02852 1.73998 A28 1.99653 0.00502 0.02181 -0.02967 -0.04703 1.94950 A29 2.03021 -0.00032 -0.00713 0.08919 0.04311 2.07332 A30 2.22674 -0.00067 -0.00004 0.03848 -0.00247 2.22427 A31 1.96272 -0.00029 -0.00089 0.00107 0.00016 1.96289 A32 1.87504 0.00204 -0.00204 0.01577 0.01372 1.88877 A33 1.95599 -0.00049 0.00149 -0.00741 -0.00591 1.95008 A34 1.88738 -0.00100 -0.00162 0.00084 -0.00081 1.88656 A35 1.89267 0.00039 0.00129 -0.00281 -0.00153 1.89113 A36 1.88745 -0.00069 0.00171 -0.00742 -0.00569 1.88176 A37 1.95156 -0.00057 0.00281 -0.01291 -0.01011 1.94146 A38 1.88781 0.00051 0.00394 -0.01012 -0.00620 1.88161 A39 1.95640 -0.00080 -0.00379 0.00959 0.00581 1.96221 A40 1.88428 0.00006 0.00069 -0.00095 -0.00031 1.88397 A41 1.89892 0.00058 -0.00343 0.01227 0.00886 1.90777 A42 1.88225 0.00028 -0.00013 0.00204 0.00191 1.88416 D1 -0.94075 -0.00086 -0.06678 0.08492 0.01814 -0.92261 D2 2.09791 0.00017 -0.05070 0.07663 0.02582 2.12373 D3 1.19989 -0.00111 -0.03569 0.00347 -0.03248 1.16740 D4 -2.04464 -0.00009 -0.01961 -0.00482 -0.02481 -2.06944 D5 -3.01946 -0.00072 -0.05903 0.08057 0.02197 -2.99749 D6 0.01920 0.00030 -0.04295 0.07228 0.02964 0.04885 D7 1.11788 0.00082 0.01973 -0.03818 -0.01832 1.09956 D8 -3.09059 0.00072 0.01592 -0.02635 -0.01028 -3.10088 D9 -1.01972 0.00089 0.01758 -0.02974 -0.01204 -1.03176 D10 -1.01245 -0.00029 -0.00914 0.02780 0.01841 -0.99403 D11 1.06226 -0.00038 -0.01295 0.03963 0.02645 1.08872 D12 3.13314 -0.00022 -0.01129 0.03624 0.02470 -3.12535 D13 -3.07267 -0.00019 0.00285 -0.00483 -0.00188 -3.07455 D14 -0.99796 -0.00028 -0.00096 0.00701 0.00617 -0.99179 D15 1.07291 -0.00012 0.00069 0.00361 0.00441 1.07732 D16 1.03183 -0.00136 -0.03172 0.09755 0.06593 1.09776 D17 3.10433 -0.00129 -0.02663 0.08228 0.05579 -3.12307 D18 -1.10599 -0.00110 -0.02654 0.08401 0.05760 -1.04840 D19 -3.12515 0.00114 0.02193 -0.05281 -0.03102 3.12702 D20 -1.05265 0.00121 0.02703 -0.06808 -0.04116 -1.09381 D21 1.02021 0.00140 0.02712 -0.06635 -0.03935 0.98087 D22 -1.05548 0.00008 0.00551 -0.01275 -0.00725 -1.06273 D23 1.01702 0.00015 0.01061 -0.02802 -0.01740 0.99962 D24 3.08989 0.00034 0.01069 -0.02629 -0.01559 3.07430 D25 3.02566 0.00065 0.02508 -0.04144 -0.01615 3.00951 D26 -0.07918 0.00019 0.01453 -0.02528 -0.01053 -0.08971 D27 -0.01701 -0.00009 0.00904 -0.03124 -0.02229 -0.03930 D28 -3.12184 -0.00055 -0.00152 -0.01509 -0.01668 -3.13852 D29 -3.00691 -0.00191 -0.02229 0.02290 0.00092 -3.00599 D30 1.03707 -0.00183 -0.02372 0.05329 0.02969 1.06676 D31 -0.89283 0.00030 -0.03133 0.06859 0.03710 -0.85573 D32 0.03496 -0.00067 -0.00688 0.01549 0.00874 0.04370 D33 -2.20424 -0.00059 -0.00831 0.04589 0.03751 -2.16673 D34 2.14905 0.00154 -0.01592 0.06118 0.04492 2.19396 D35 -0.02860 0.00052 -0.00015 0.01033 0.01029 -0.01831 D36 3.13713 -0.00013 -0.00218 0.00256 0.00043 3.13756 D37 3.07645 0.00100 0.01034 -0.00565 0.00479 3.08125 D38 -0.04100 0.00034 0.00831 -0.01341 -0.00507 -0.04607 D39 0.05512 -0.00001 -0.01164 0.03058 0.01896 0.07408 D40 -3.11219 -0.00038 -0.00187 0.00080 -0.00106 -3.11325 D41 -3.11073 0.00066 -0.00961 0.03846 0.02891 -3.08183 D42 0.00514 0.00029 0.00016 0.00869 0.00889 0.01402 D43 -0.03428 -0.00082 0.01328 -0.04524 -0.03202 -0.06630 D44 3.10251 -0.00085 0.01972 -0.06280 -0.04320 3.05931 D45 3.13320 -0.00043 0.00343 -0.01506 -0.01158 3.12162 D46 -0.01320 -0.00046 0.00987 -0.03262 -0.02276 -0.03596 D47 -0.00927 0.00118 -0.00448 0.02374 0.01921 0.00994 D48 2.26010 -0.00017 -0.01608 0.06212 0.04634 2.30643 D49 -2.11699 -0.00087 -0.00265 0.00155 -0.00142 -2.11841 D50 3.13692 0.00121 -0.01068 0.04044 0.02969 -3.11658 D51 -0.87690 -0.00014 -0.02228 0.07882 0.05682 -0.82008 D52 1.02919 -0.00084 -0.00885 0.01825 0.00907 1.03826 D53 2.50256 -0.00695 -0.04281 -0.20748 -0.24685 2.25571 D54 -0.87839 0.00883 0.07611 0.18448 0.25672 -0.62168 D55 0.18991 -0.00770 -0.03961 -0.20990 -0.24501 -0.05510 D56 3.09214 0.00808 0.07930 0.18205 0.25855 -2.93249 D57 -1.78990 -0.00808 -0.03864 -0.20755 -0.24318 -2.03308 D58 1.11233 0.00770 0.08027 0.18441 0.26038 1.37272 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.444432 0.001800 NO RMS Displacement 0.087581 0.001200 NO Predicted change in Energy=-8.668078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112136 -0.061725 0.039165 2 6 0 0.085267 -0.024898 1.516671 3 6 0 1.352407 0.032563 2.075344 4 6 0 1.522300 0.223591 3.443313 5 6 0 0.433107 0.393137 4.351518 6 6 0 -0.836617 0.283915 3.893183 7 6 0 -1.109500 0.075051 2.453773 8 7 0 -2.178236 -1.142939 2.382123 9 8 0 -2.419134 -1.591671 3.479323 10 8 0 -2.404283 -1.660655 1.306343 11 1 0 -1.741420 0.899124 2.079123 12 1 0 -1.701966 0.328894 4.551756 13 1 0 0.633022 0.564590 5.403638 14 1 0 2.535688 0.258022 3.836350 15 1 0 2.228709 -0.032568 1.438123 16 6 0 0.689808 1.156107 -0.505129 17 1 0 1.765597 1.071678 -0.307696 18 1 0 0.545920 1.203737 -1.588767 19 1 0 0.334051 2.099024 -0.078315 20 6 0 0.425850 -1.387538 -0.562409 21 1 0 -0.121520 -2.248366 -0.174678 22 1 0 0.272319 -1.350265 -1.645698 23 1 0 1.496412 -1.526036 -0.377738 24 1 0 -1.151448 0.038369 -0.239768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491089 0.000000 3 C 2.509941 1.386024 0.000000 4 C 3.786953 2.416352 1.391651 0.000000 5 C 4.370420 2.886538 2.481147 1.428258 0.000000 6 C 3.936724 2.567693 2.856491 2.402188 1.354326 7 C 2.616061 1.521716 2.491185 2.815603 2.466221 8 N 3.305639 2.668796 3.733814 4.085033 3.613469 9 O 4.415615 3.546661 4.339794 4.339512 3.582661 10 O 3.068592 2.986269 4.191786 4.851296 4.641329 11 H 2.781946 2.122959 3.212897 3.601281 3.185650 12 H 4.800377 3.539931 3.943301 3.411103 2.145404 13 H 5.452073 3.969388 3.446462 2.179442 1.084582 14 H 4.640240 3.386077 2.133571 1.087484 2.168986 15 H 2.727176 2.144894 1.085448 2.141359 3.448663 16 C 1.556433 2.418247 2.891407 4.141597 4.922909 17 H 2.220540 2.711881 2.632370 3.853377 4.893283 18 H 2.164392 3.371274 3.930367 5.218796 5.996398 19 H 2.209461 2.667755 3.153658 4.163057 4.747976 20 C 1.552129 2.509055 3.135752 4.454632 5.226618 21 H 2.197093 2.801291 3.526712 4.680018 5.269876 22 H 2.155668 3.433971 4.113995 5.471517 6.247551 23 H 2.214824 2.798844 2.909911 4.202653 5.213415 24 H 1.080737 2.149080 3.410143 4.555032 4.869967 6 7 8 9 10 6 C 0.000000 7 C 1.479862 0.000000 8 N 2.473693 1.621984 0.000000 9 O 2.488667 2.354752 1.209644 0.000000 10 O 3.595924 2.450660 1.215084 2.174125 0.000000 11 H 2.118482 1.103984 2.110128 2.936651 2.754822 12 H 1.088380 2.194763 2.664664 2.313658 3.870951 13 H 2.126051 3.460886 4.466361 4.203345 5.564599 14 H 3.372884 3.902870 5.128212 5.300858 5.872442 15 H 3.940013 3.490954 4.641683 5.310343 4.912499 16 C 4.736649 3.627850 4.674133 5.752535 4.559494 17 H 5.003946 4.109155 5.262459 6.240746 5.240102 18 H 5.727937 4.511816 5.356854 6.503183 5.028927 19 H 4.520827 3.548489 4.782851 5.818766 4.852931 20 C 4.923401 3.686980 3.938447 4.946837 3.402423 21 H 4.844719 3.644602 3.462554 4.366005 2.783853 22 H 5.880432 4.554845 4.719274 5.793792 3.996884 23 H 5.192274 4.167938 4.611576 5.496610 4.250843 24 H 4.152192 2.694117 3.053538 4.253903 2.616627 11 12 13 14 15 11 H 0.000000 12 H 2.537840 0.000000 13 H 4.099059 2.496683 0.000000 14 H 4.668245 4.298202 2.484052 0.000000 15 H 4.128056 5.027481 4.316030 2.435194 0.000000 16 C 3.557424 5.654816 5.938572 4.802319 2.749071 17 H 4.245685 6.015812 5.844587 4.292808 2.117007 18 H 4.333374 6.597300 7.022095 5.855378 3.677267 19 H 3.225194 5.358757 5.700497 4.853977 3.230015 20 C 4.111395 5.799002 6.280720 5.148628 3.014693 21 H 4.196473 5.610638 6.292826 5.425042 3.610327 22 H 4.794703 6.717574 7.313679 6.145102 3.882491 23 H 4.732982 6.162004 6.208096 4.692707 2.462531 24 H 2.542876 4.831788 5.942160 5.500724 3.774362 16 17 18 19 20 16 C 0.000000 17 H 1.097009 0.000000 18 H 1.094187 1.773751 0.000000 19 H 1.094452 1.776901 1.768585 0.000000 20 C 2.557946 2.812036 2.789719 3.521206 0.000000 21 H 3.515379 3.821203 3.789741 4.372257 1.091317 22 H 2.785156 3.144190 2.569245 3.789207 1.094749 23 H 2.803700 2.612563 3.133957 3.818612 1.095165 24 H 2.170249 3.095399 2.461492 2.545402 2.150623 21 22 23 24 21 H 0.000000 22 H 1.767935 0.000000 23 H 1.783451 1.771164 0.000000 24 H 2.508814 2.435581 3.078565 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.796222 -0.496572 0.296424 2 6 0 -0.575140 0.329596 0.073370 3 6 0 -0.643357 1.567655 -0.545999 4 6 0 0.472155 2.397270 -0.609752 5 6 0 1.735475 2.056120 -0.037423 6 6 0 1.900805 0.836283 0.527257 7 6 0 0.769444 -0.111816 0.632717 8 7 0 1.336257 -1.532825 0.093934 9 8 0 2.476173 -1.439299 -0.299872 10 8 0 0.548127 -2.429782 -0.131343 11 1 0 0.605638 -0.367416 1.694140 12 1 0 2.860374 0.494581 0.910711 13 1 0 2.559752 2.758382 -0.098376 14 1 0 0.371355 3.357960 -1.109287 15 1 0 -1.586112 1.917628 -0.954569 16 6 0 -2.792985 0.447215 1.030056 17 1 0 -3.079321 1.311630 0.418316 18 1 0 -3.698795 -0.122621 1.258178 19 1 0 -2.381789 0.815000 1.975295 20 6 0 -2.392275 -0.985688 -1.050643 21 1 0 -1.693615 -1.636682 -1.578899 22 1 0 -3.292169 -1.567600 -0.826939 23 1 0 -2.680518 -0.156588 -1.705544 24 1 0 -1.600397 -1.362216 0.913113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1706370 0.9005033 0.5838752 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.1607812452 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 0.010793 -0.001656 -0.027704 Ang= 3.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.967038269 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0094 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 0.019977905 -0.000021442 0.002179878 2 6 -0.020414212 -0.007748181 0.006739402 3 6 -0.000664107 -0.001023440 0.000552528 4 6 -0.001251136 0.001187817 0.005999452 5 6 0.005517468 -0.000362380 0.001500599 6 6 -0.003856587 0.004275239 0.000704162 7 6 -0.001755555 0.009879860 -0.006527646 8 7 0.038533085 -0.028057393 -0.007884590 9 8 -0.020149214 -0.001095620 0.005963615 10 8 -0.007159836 0.016562049 0.000249704 11 1 0.002708796 0.002791382 0.000337587 12 1 0.004404795 0.001401710 -0.000233002 13 1 0.000404281 -0.000018570 0.000002903 14 1 -0.000092485 -0.000048571 0.000726614 15 1 -0.001015507 -0.001067689 0.001203149 16 6 -0.002796772 0.002286918 -0.009173504 17 1 -0.003273670 -0.000420128 -0.001914002 18 1 0.000598034 0.000631638 -0.000713763 19 1 -0.000003074 0.000267282 -0.000119386 20 6 -0.001158243 0.000609093 -0.003230730 21 1 -0.000097063 -0.000989499 0.000719792 22 1 0.000508989 -0.000443088 0.000057187 23 1 -0.000832519 0.000396982 0.000626348 24 1 -0.008133372 0.001006029 0.002233702 ------------------------------------------------------------------- Cartesian Forces: Max 0.038533085 RMS 0.007923926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023047791 RMS 0.005531961 Search for a local minimum. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 7.30D-03 DEPred=-8.67D-03 R=-8.42D-01 Trust test=-8.42D-01 RLast= 6.71D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69406. Iteration 1 RMS(Cart)= 0.05972098 RMS(Int)= 0.00501027 Iteration 2 RMS(Cart)= 0.00559602 RMS(Int)= 0.00144870 Iteration 3 RMS(Cart)= 0.00004346 RMS(Int)= 0.00144824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81775 0.00853 0.01287 0.00000 0.01287 2.83063 R2 2.94123 0.00351 -0.01065 0.00000 -0.01065 2.93058 R3 2.93310 0.00052 0.00087 0.00000 0.00087 2.93397 R4 2.04230 0.00734 0.01340 0.00000 0.01340 2.05569 R5 2.61921 0.00329 0.00183 0.00000 0.00183 2.62103 R6 2.87563 -0.01373 -0.02084 0.00000 -0.02082 2.85481 R7 2.62984 0.00519 0.01009 0.00000 0.01006 2.63990 R8 2.05120 -0.00146 -0.00097 0.00000 -0.00097 2.05023 R9 2.69902 -0.00407 -0.00758 0.00000 -0.00760 2.69142 R10 2.05505 0.00018 0.00020 0.00000 0.00020 2.05525 R11 2.55931 0.00308 0.00642 0.00000 0.00642 2.56572 R12 2.04956 0.00007 -0.00005 0.00000 -0.00005 2.04952 R13 2.79653 0.00502 0.01776 0.00000 0.01778 2.81431 R14 2.05674 -0.00359 -0.00505 0.00000 -0.00505 2.05169 R15 3.06511 0.00213 -0.03086 0.00000 -0.03086 3.03424 R16 2.08623 0.00042 0.00180 0.00000 0.00180 2.08803 R17 2.28590 0.00983 0.00953 0.00000 0.00953 2.29543 R18 2.29618 -0.00595 -0.00230 0.00000 -0.00230 2.29388 R19 2.07305 -0.00352 -0.00043 0.00000 -0.00043 2.07262 R20 2.06771 0.00065 -0.00143 0.00000 -0.00143 2.06628 R21 2.06821 0.00018 -0.00011 0.00000 -0.00011 2.06810 R22 2.06229 0.00109 0.00199 0.00000 0.00199 2.06428 R23 2.06878 -0.00014 -0.00106 0.00000 -0.00106 2.06771 R24 2.06956 -0.00076 -0.00012 0.00000 -0.00012 2.06944 A1 1.83277 0.01385 0.05721 0.00000 0.05717 1.88994 A2 1.93827 -0.00331 -0.01109 0.00000 -0.01069 1.92758 A3 1.96143 -0.00612 -0.03171 0.00000 -0.03166 1.92976 A4 1.93289 -0.00464 0.00468 0.00000 0.00481 1.93770 A5 1.91004 -0.00379 -0.01182 0.00000 -0.01200 1.89803 A6 1.88852 0.00387 -0.00775 0.00000 -0.00759 1.88093 A7 2.11936 0.00999 -0.00825 0.00000 -0.00828 2.11108 A8 2.10353 -0.00761 0.01187 0.00000 0.01184 2.11537 A9 2.05653 -0.00232 -0.00403 0.00000 -0.00398 2.05255 A10 2.11007 0.00190 0.01177 0.00000 0.01178 2.12186 A11 2.09319 -0.00068 -0.00696 0.00000 -0.00696 2.08623 A12 2.07916 -0.00123 -0.00468 0.00000 -0.00469 2.07447 A13 2.15108 -0.00058 -0.00556 0.00000 -0.00557 2.14551 A14 2.06392 0.00100 0.00095 0.00000 0.00096 2.06487 A15 2.06811 -0.00042 0.00450 0.00000 0.00451 2.07262 A16 2.08311 -0.00247 -0.00611 0.00000 -0.00608 2.07703 A17 2.08869 0.00076 0.00704 0.00000 0.00705 2.09573 A18 2.11047 0.00164 -0.00049 0.00000 -0.00049 2.10998 A19 2.10998 -0.00026 0.00687 0.00000 0.00693 2.11690 A20 2.13803 -0.00265 -0.01136 0.00000 -0.01139 2.12665 A21 2.03507 0.00291 0.00456 0.00000 0.00453 2.03961 A22 2.05271 0.00362 -0.00189 0.00000 -0.00194 2.05077 A23 2.02730 -0.01995 -0.04040 0.00000 -0.04046 1.98683 A24 1.86446 0.00084 0.00205 0.00000 0.00201 1.86646 A25 1.84466 0.01580 0.04192 0.00000 0.04191 1.88657 A26 1.90740 -0.00354 -0.01928 0.00000 -0.01911 1.88828 A27 1.73998 0.00309 0.01979 0.00000 0.01978 1.75977 A28 1.94950 0.02305 0.03264 0.00000 0.04192 1.99142 A29 2.07332 -0.01479 -0.02992 0.00000 -0.02065 2.05267 A30 2.22427 -0.00214 0.00171 0.00000 0.01103 2.23530 A31 1.96289 -0.00029 -0.00011 0.00000 -0.00011 1.96278 A32 1.88877 0.00107 -0.00952 0.00000 -0.00952 1.87924 A33 1.95008 0.00033 0.00410 0.00000 0.00410 1.95418 A34 1.88656 -0.00094 0.00056 0.00000 0.00057 1.88714 A35 1.89113 0.00032 0.00107 0.00000 0.00107 1.89220 A36 1.88176 -0.00055 0.00395 0.00000 0.00395 1.88570 A37 1.94146 0.00023 0.00701 0.00000 0.00702 1.94848 A38 1.88161 0.00119 0.00430 0.00000 0.00431 1.88592 A39 1.96221 -0.00126 -0.00403 0.00000 -0.00403 1.95817 A40 1.88397 -0.00018 0.00021 0.00000 0.00023 1.88420 A41 1.90777 0.00002 -0.00615 0.00000 -0.00615 1.90162 A42 1.88416 0.00005 -0.00132 0.00000 -0.00133 1.88283 D1 -0.92261 -0.00196 -0.01259 0.00000 -0.01250 -0.93511 D2 2.12373 -0.00145 -0.01792 0.00000 -0.01781 2.10592 D3 1.16740 -0.00100 0.02255 0.00000 0.02260 1.19000 D4 -2.06944 -0.00049 0.01722 0.00000 0.01728 -2.05216 D5 -2.99749 -0.00268 -0.01525 0.00000 -0.01541 -3.01290 D6 0.04885 -0.00217 -0.02058 0.00000 -0.02073 0.02812 D7 1.09956 0.00164 0.01272 0.00000 0.01263 1.11219 D8 -3.10088 0.00100 0.00714 0.00000 0.00704 -3.09384 D9 -1.03176 0.00119 0.00836 0.00000 0.00827 -1.02349 D10 -0.99403 -0.00015 -0.01278 0.00000 -0.01266 -1.00670 D11 1.08872 -0.00079 -0.01836 0.00000 -0.01825 1.07047 D12 -3.12535 -0.00060 -0.01714 0.00000 -0.01702 3.14081 D13 -3.07455 0.00033 0.00130 0.00000 0.00128 -3.07327 D14 -0.99179 -0.00031 -0.00428 0.00000 -0.00431 -0.99610 D15 1.07732 -0.00012 -0.00306 0.00000 -0.00308 1.07424 D16 1.09776 -0.00687 -0.04576 0.00000 -0.04580 1.05196 D17 -3.12307 -0.00623 -0.03872 0.00000 -0.03878 3.12134 D18 -1.04840 -0.00614 -0.03997 0.00000 -0.04003 -1.08842 D19 3.12702 0.00533 0.02153 0.00000 0.02159 -3.13458 D20 -1.09381 0.00597 0.02857 0.00000 0.02862 -1.06520 D21 0.98087 0.00606 0.02731 0.00000 0.02737 1.00823 D22 -1.06273 0.00033 0.00503 0.00000 0.00504 -1.05770 D23 0.99962 0.00097 0.01207 0.00000 0.01206 1.01168 D24 3.07430 0.00106 0.01082 0.00000 0.01081 3.08511 D25 3.00951 -0.00123 0.01121 0.00000 0.01121 3.02072 D26 -0.08971 -0.00077 0.00731 0.00000 0.00730 -0.08242 D27 -0.03930 -0.00143 0.01547 0.00000 0.01548 -0.02382 D28 -3.13852 -0.00096 0.01158 0.00000 0.01157 -3.12695 D29 -3.00599 -0.00080 -0.00064 0.00000 -0.00069 -3.00668 D30 1.06676 -0.00798 -0.02061 0.00000 -0.02061 1.04615 D31 -0.85573 -0.00226 -0.02575 0.00000 -0.02569 -0.88142 D32 0.04370 0.00036 -0.00607 0.00000 -0.00610 0.03760 D33 -2.16673 -0.00681 -0.02603 0.00000 -0.02602 -2.19275 D34 2.19396 -0.00109 -0.03117 0.00000 -0.03110 2.16286 D35 -0.01831 0.00088 -0.00714 0.00000 -0.00717 -0.02548 D36 3.13756 0.00044 -0.00030 0.00000 -0.00032 3.13725 D37 3.08125 0.00044 -0.00333 0.00000 -0.00334 3.07791 D38 -0.04607 -0.00001 0.00352 0.00000 0.00351 -0.04256 D39 0.07408 0.00064 -0.01316 0.00000 -0.01317 0.06091 D40 -3.11325 -0.00083 0.00074 0.00000 0.00073 -3.11253 D41 -3.08183 0.00109 -0.02006 0.00000 -0.02008 -3.10190 D42 0.01402 -0.00037 -0.00617 0.00000 -0.00618 0.00785 D43 -0.06630 -0.00177 0.02222 0.00000 0.02223 -0.04407 D44 3.05931 -0.00233 0.02998 0.00000 0.03002 3.08932 D45 3.12162 -0.00026 0.00804 0.00000 0.00801 3.12963 D46 -0.03596 -0.00083 0.01580 0.00000 0.01580 -0.02016 D47 0.00994 0.00119 -0.01333 0.00000 -0.01332 -0.00338 D48 2.30643 -0.00884 -0.03216 0.00000 -0.03223 2.27421 D49 -2.11841 0.00033 0.00098 0.00000 0.00107 -2.11734 D50 -3.11658 0.00177 -0.02061 0.00000 -0.02059 -3.13717 D51 -0.82008 -0.00826 -0.03944 0.00000 -0.03950 -0.85958 D52 1.03826 0.00090 -0.00629 0.00000 -0.00620 1.03206 D53 2.25571 0.01360 0.17133 0.00000 0.17165 2.42736 D54 -0.62168 -0.00823 -0.17818 0.00000 -0.17841 -0.80008 D55 -0.05510 0.01054 0.17005 0.00000 0.17012 0.11502 D56 -2.93249 -0.01129 -0.17945 0.00000 -0.17993 -3.11242 D57 -2.03308 0.00835 0.16878 0.00000 0.16921 -1.86387 D58 1.37272 -0.01348 -0.18072 0.00000 -0.18084 1.19188 Item Value Threshold Converged? Maximum Force 0.023048 0.000450 NO RMS Force 0.005532 0.000300 NO Maximum Displacement 0.294504 0.001800 NO RMS Displacement 0.060757 0.001200 NO Predicted change in Energy=-1.786619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091888 -0.058623 0.052615 2 6 0 0.091326 -0.026668 1.538927 3 6 0 1.357573 0.045676 2.100290 4 6 0 1.539652 0.219569 3.474390 5 6 0 0.455679 0.364413 4.386789 6 6 0 -0.815386 0.261997 3.920618 7 6 0 -1.093827 0.057836 2.471925 8 7 0 -2.120556 -1.168400 2.329477 9 8 0 -2.548996 -1.582106 3.388135 10 8 0 -2.443029 -1.504811 1.208622 11 1 0 -1.721619 0.896167 2.119841 12 1 0 -1.674429 0.316959 4.582273 13 1 0 0.650750 0.524071 5.441645 14 1 0 2.556225 0.265010 3.858278 15 1 0 2.230691 0.001995 1.457760 16 6 0 0.655603 1.156208 -0.556001 17 1 0 1.738867 1.106916 -0.391572 18 1 0 0.474650 1.151057 -1.634342 19 1 0 0.287933 2.105850 -0.155133 20 6 0 0.445646 -1.392961 -0.531453 21 1 0 -0.079111 -2.255568 -0.114540 22 1 0 0.274068 -1.383667 -1.612063 23 1 0 1.520775 -1.515025 -0.362798 24 1 0 -1.146400 0.015240 -0.204129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497902 0.000000 3 C 2.510934 1.386990 0.000000 4 C 3.801034 2.429877 1.396977 0.000000 5 C 4.389061 2.897588 2.478525 1.424237 0.000000 6 C 3.948125 2.564743 2.842910 2.397316 1.357722 7 C 2.621165 1.510700 2.479439 2.822465 2.482270 8 N 3.245181 2.611694 3.691055 4.078530 3.635799 9 O 4.414077 3.579143 4.423742 4.468839 3.716762 10 O 2.992603 2.952451 4.200435 4.895809 4.690123 11 H 2.800191 2.115622 3.194548 3.595619 3.187858 12 H 4.812826 3.535241 3.927705 3.401060 2.139585 13 H 5.471078 3.980889 3.448639 2.180128 1.084557 14 H 4.647613 3.397085 2.139017 1.087591 2.168294 15 H 2.715232 2.141096 1.084937 2.142818 3.444013 16 C 1.550797 2.471098 2.963431 4.231181 5.009799 17 H 2.215276 2.779610 2.735141 3.971491 5.003061 18 H 2.151771 3.406407 3.993607 5.301042 6.072330 19 H 2.207344 2.730591 3.236569 4.277651 4.867217 20 C 1.552591 2.505748 3.134862 4.454648 5.222794 21 H 2.203332 2.780467 3.502178 4.650497 5.235672 22 H 2.158893 3.435633 4.122932 5.481248 6.250999 23 H 2.212320 2.806258 2.920483 4.211079 5.217786 24 H 1.087827 2.138215 3.403109 4.559400 4.874947 6 7 8 9 10 6 C 0.000000 7 C 1.489269 0.000000 8 N 2.506239 1.605653 0.000000 9 O 2.586438 2.376209 1.214689 0.000000 10 O 3.622949 2.420361 1.213869 2.183456 0.000000 11 H 2.113345 1.104936 2.113182 2.904300 2.667480 12 H 1.085708 2.204044 2.735034 2.407754 3.910385 13 H 2.128793 3.475653 4.497798 4.346408 5.621950 14 H 3.372188 3.909958 5.124859 5.449418 5.928363 15 H 3.925794 3.476215 4.589452 5.392693 4.916930 16 C 4.796201 3.665414 4.629994 5.772697 4.449319 17 H 5.082626 4.162252 5.241786 6.316866 5.183628 18 H 5.771673 4.529535 5.275116 6.468222 4.863017 19 H 4.607478 3.606253 4.763909 5.848413 4.728092 20 C 4.914268 3.673564 3.849772 4.936277 3.374139 21 H 4.812768 3.615423 3.364915 4.338504 2.811139 22 H 5.874153 4.541809 4.616958 5.745524 3.918361 23 H 5.192601 4.164816 4.541782 5.535073 4.263943 24 H 4.145358 2.676909 2.961274 4.174105 2.446971 11 12 13 14 15 11 H 0.000000 12 H 2.530075 0.000000 13 H 4.098899 2.487544 0.000000 14 H 4.660522 4.292470 2.490983 0.000000 15 H 4.105928 5.011162 4.317420 2.436726 0.000000 16 C 3.588723 5.703967 6.030869 4.887991 2.805057 17 H 4.280955 6.083893 5.962393 4.408867 2.209699 18 H 4.356887 6.630276 7.105893 5.940278 3.736994 19 H 3.267589 5.430839 5.827314 4.964001 3.286631 20 C 4.119042 5.793854 6.276542 5.145207 3.014840 21 H 4.198062 5.587753 6.255420 5.392735 3.592201 22 H 4.807028 6.712568 7.316840 6.152317 3.895157 23 H 4.742411 6.165972 6.213406 4.696611 2.473815 24 H 2.551029 4.824882 5.946715 5.502268 3.763880 16 17 18 19 20 16 C 0.000000 17 H 1.096781 0.000000 18 H 1.093431 1.773322 0.000000 19 H 1.094393 1.777353 1.770467 0.000000 20 C 2.557919 2.818044 2.772947 3.522524 0.000000 21 H 3.517799 3.832504 3.771146 4.377024 1.092372 22 H 2.777013 3.136597 2.542746 3.781477 1.094186 23 H 2.814487 2.631153 3.133560 3.830635 1.095101 24 H 2.161674 3.090575 2.442006 2.535816 2.150530 21 22 23 24 21 H 0.000000 22 H 1.768480 0.000000 23 H 1.780357 1.769802 0.000000 24 H 2.510717 2.440686 3.079076 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.796784 -0.432980 0.265984 2 6 0 -0.540952 0.358945 0.067356 3 6 0 -0.577234 1.623085 -0.502184 4 6 0 0.561154 2.430421 -0.564031 5 6 0 1.820186 2.035846 -0.027750 6 6 0 1.947708 0.794940 0.508253 7 6 0 0.786382 -0.133385 0.594622 8 7 0 1.236926 -1.552796 -0.005713 9 8 0 2.418748 -1.623910 -0.277209 10 8 0 0.404798 -2.435567 -0.047640 11 1 0 0.633303 -0.396433 1.656816 12 1 0 2.897416 0.429003 0.886281 13 1 0 2.667706 2.710760 -0.077405 14 1 0 0.473474 3.411103 -1.026015 15 1 0 -1.517014 2.013306 -0.878522 16 6 0 -2.804001 0.442168 1.056300 17 1 0 -3.105746 1.338672 0.501178 18 1 0 -3.697090 -0.161860 1.238326 19 1 0 -2.402638 0.754372 2.025388 20 6 0 -2.388251 -0.864141 -1.103250 21 1 0 -1.689298 -1.487346 -1.665707 22 1 0 -3.289052 -1.455263 -0.912528 23 1 0 -2.674055 -0.005103 -1.719381 24 1 0 -1.593097 -1.335226 0.838550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1486411 0.9065728 0.5799358 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.0673140958 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.003586 -0.000477 -0.010264 Ang= 1.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.007187 0.001162 0.017454 Ang= -2.17 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.976088719 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006701926 -0.002834378 0.002238974 2 6 -0.008220532 -0.000415035 0.003038815 3 6 0.001035000 -0.000694525 0.001353662 4 6 -0.000552072 0.000546600 0.000225524 5 6 0.000242810 -0.000252932 0.000128955 6 6 -0.001883247 -0.000390732 -0.001411737 7 6 0.006684761 0.003306585 -0.000197924 8 7 -0.007190955 0.002005139 -0.000507830 9 8 0.000963830 -0.003151937 -0.003040146 10 8 0.006008762 0.001547234 0.003018694 11 1 0.000098554 -0.000896975 -0.000199713 12 1 0.001385037 -0.000311841 0.000080501 13 1 0.000485667 0.000297524 -0.000045605 14 1 -0.000114350 -0.000269683 0.000521841 15 1 -0.000236644 -0.000932295 0.000751283 16 6 -0.000306745 0.001202862 -0.004211755 17 1 -0.002320339 -0.000430371 -0.001150968 18 1 0.000692698 0.000954098 -0.000918889 19 1 -0.000183738 0.000065949 -0.000011241 20 6 0.000142056 -0.000000795 -0.002168972 21 1 -0.000318077 -0.000138555 0.000360263 22 1 0.000130689 -0.000239458 -0.000181851 23 1 -0.000456114 0.000477767 0.000503183 24 1 -0.002788977 0.000555754 0.001824935 ------------------------------------------------------------------- Cartesian Forces: Max 0.008220532 RMS 0.002281781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007682185 RMS 0.002153775 Search for a local minimum. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00347 0.00927 Eigenvalues --- 0.00978 0.01610 0.01842 0.01997 0.02109 Eigenvalues --- 0.02113 0.02316 0.04060 0.04198 0.04689 Eigenvalues --- 0.05201 0.05241 0.05431 0.05731 0.05748 Eigenvalues --- 0.05855 0.07238 0.07845 0.14362 0.15989 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16009 0.16121 0.17437 Eigenvalues --- 0.19686 0.20641 0.21997 0.22443 0.23441 Eigenvalues --- 0.24968 0.26343 0.27545 0.28224 0.29105 Eigenvalues --- 0.29900 0.32500 0.33098 0.34059 0.34111 Eigenvalues --- 0.34171 0.34239 0.34317 0.34385 0.34997 Eigenvalues --- 0.35090 0.35414 0.35435 0.35505 0.41440 Eigenvalues --- 0.42212 0.43888 0.45597 0.51455 0.96216 Eigenvalues --- 1.03263 RFO step: Lambda=-2.57970723D-03 EMin= 2.29877208D-03 Quartic linear search produced a step of -0.00528. Iteration 1 RMS(Cart)= 0.06063496 RMS(Int)= 0.00106281 Iteration 2 RMS(Cart)= 0.00195482 RMS(Int)= 0.00013260 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00013260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83063 0.00354 0.00003 0.01007 0.01010 2.84072 R2 2.93058 0.00286 -0.00002 0.00853 0.00851 2.93909 R3 2.93397 0.00030 0.00000 0.00022 0.00022 2.93419 R4 2.05569 0.00231 0.00003 0.00200 0.00203 2.05772 R5 2.62103 0.00173 0.00000 0.00301 0.00307 2.62410 R6 2.85481 -0.00590 -0.00005 -0.00808 -0.00807 2.84674 R7 2.63990 0.00057 0.00002 -0.00049 -0.00048 2.63943 R8 2.05023 -0.00060 0.00000 -0.00099 -0.00099 2.04924 R9 2.69142 -0.00063 -0.00002 -0.00063 -0.00071 2.69071 R10 2.05525 0.00007 0.00000 0.00008 0.00008 2.05533 R11 2.56572 0.00015 0.00001 -0.00087 -0.00091 2.56481 R12 2.04952 0.00009 0.00000 0.00022 0.00021 2.04973 R13 2.81431 -0.00120 0.00004 -0.00789 -0.00784 2.80647 R14 2.05169 -0.00106 -0.00001 -0.00109 -0.00110 2.05059 R15 3.03424 -0.00012 -0.00007 0.00235 0.00228 3.03652 R16 2.08803 -0.00067 0.00000 -0.00155 -0.00154 2.08648 R17 2.29543 -0.00192 0.00002 -0.00345 -0.00343 2.29200 R18 2.29388 -0.00481 -0.00001 -0.00397 -0.00397 2.28990 R19 2.07262 -0.00244 0.00000 -0.00590 -0.00590 2.06671 R20 2.06628 0.00079 0.00000 0.00213 0.00212 2.06841 R21 2.06810 0.00012 0.00000 0.00026 0.00026 2.06836 R22 2.06428 0.00040 0.00000 0.00076 0.00076 2.06505 R23 2.06771 0.00016 0.00000 0.00050 0.00050 2.06821 R24 2.06944 -0.00042 0.00000 -0.00062 -0.00062 2.06882 A1 1.88994 0.00599 0.00013 0.03680 0.03682 1.92676 A2 1.92758 -0.00078 -0.00003 0.01026 0.00980 1.93739 A3 1.92976 -0.00316 -0.00007 -0.03053 -0.03035 1.89942 A4 1.93770 -0.00266 0.00001 -0.00058 -0.00113 1.93657 A5 1.89803 -0.00139 -0.00003 -0.01877 -0.01854 1.87949 A6 1.88093 0.00185 -0.00002 0.00146 0.00143 1.88236 A7 2.11108 0.00613 -0.00002 0.01190 0.01141 2.12250 A8 2.11537 -0.00536 0.00003 -0.00366 -0.00413 2.11124 A9 2.05255 -0.00069 -0.00001 -0.00386 -0.00406 2.04849 A10 2.12186 -0.00062 0.00003 -0.00190 -0.00179 2.12006 A11 2.08623 0.00068 -0.00002 0.00285 0.00272 2.08895 A12 2.07447 -0.00006 -0.00001 -0.00032 -0.00045 2.07403 A13 2.14551 0.00014 -0.00001 0.00152 0.00145 2.14696 A14 2.06487 0.00043 0.00000 0.00186 0.00179 2.06667 A15 2.07262 -0.00056 0.00001 -0.00300 -0.00306 2.06956 A16 2.07703 -0.00050 -0.00001 -0.00056 -0.00064 2.07639 A17 2.09573 -0.00027 0.00002 -0.00230 -0.00227 2.09347 A18 2.10998 0.00075 0.00000 0.00263 0.00265 2.11262 A19 2.11690 -0.00093 0.00002 -0.00372 -0.00369 2.11321 A20 2.12665 -0.00044 -0.00003 -0.00175 -0.00179 2.12486 A21 2.03961 0.00136 0.00001 0.00545 0.00546 2.04506 A22 2.05077 0.00259 0.00000 0.00837 0.00840 2.05917 A23 1.98683 -0.00768 -0.00009 -0.01439 -0.01454 1.97229 A24 1.86646 0.00042 0.00000 0.00333 0.00326 1.86972 A25 1.88657 0.00486 0.00010 -0.00282 -0.00269 1.88387 A26 1.88828 -0.00061 -0.00005 0.00624 0.00608 1.89437 A27 1.75977 0.00018 0.00005 -0.00080 -0.00072 1.75904 A28 1.99142 0.00753 0.00003 0.01546 0.01515 2.00657 A29 2.05267 -0.00755 -0.00012 -0.00729 -0.00775 2.04493 A30 2.23530 0.00038 -0.00005 -0.00404 -0.00443 2.23087 A31 1.96278 -0.00039 0.00000 -0.00261 -0.00260 1.96017 A32 1.87924 0.00178 -0.00002 0.00991 0.00989 1.88914 A33 1.95418 -0.00025 0.00001 -0.00139 -0.00139 1.95279 A34 1.88714 -0.00096 0.00000 -0.00611 -0.00610 1.88104 A35 1.89220 0.00040 0.00000 0.00213 0.00213 1.89434 A36 1.88570 -0.00064 0.00001 -0.00216 -0.00216 1.88354 A37 1.94848 -0.00035 0.00002 -0.00321 -0.00321 1.94527 A38 1.88592 0.00071 0.00001 0.00473 0.00475 1.89066 A39 1.95817 -0.00098 -0.00001 -0.00502 -0.00504 1.95313 A40 1.88420 0.00000 0.00000 0.00160 0.00160 1.88580 A41 1.90162 0.00045 -0.00001 0.00036 0.00032 1.90195 A42 1.88283 0.00023 0.00000 0.00201 0.00202 1.88485 D1 -0.93511 -0.00116 -0.00003 -0.10585 -0.10625 -1.04136 D2 2.10592 -0.00030 -0.00004 -0.05375 -0.05397 2.05194 D3 1.19000 -0.00107 0.00005 -0.07656 -0.07640 1.11360 D4 -2.05216 -0.00021 0.00004 -0.02445 -0.02412 -2.07628 D5 -3.01290 -0.00128 -0.00003 -0.08763 -0.08768 -3.10059 D6 0.02812 -0.00042 -0.00005 -0.03552 -0.03540 -0.00728 D7 1.11219 0.00105 0.00003 0.03999 0.04012 1.15231 D8 -3.09384 0.00079 0.00002 0.03734 0.03746 -3.05638 D9 -1.02349 0.00099 0.00002 0.04016 0.04028 -0.98321 D10 -1.00670 -0.00024 -0.00003 0.00365 0.00357 -1.00313 D11 1.07047 -0.00050 -0.00004 0.00101 0.00090 1.07137 D12 3.14081 -0.00030 -0.00004 0.00382 0.00373 -3.13865 D13 -3.07327 -0.00006 0.00000 0.01385 0.01380 -3.05946 D14 -0.99610 -0.00032 -0.00001 0.01120 0.01114 -0.98496 D15 1.07424 -0.00012 -0.00001 0.01402 0.01396 1.08820 D16 1.05196 -0.00296 -0.00011 -0.02134 -0.02141 1.03055 D17 3.12134 -0.00272 -0.00009 -0.01829 -0.01835 3.10299 D18 -1.08842 -0.00257 -0.00009 -0.01575 -0.01582 -1.10424 D19 -3.13458 0.00230 0.00005 0.03125 0.03127 -3.10331 D20 -1.06520 0.00254 0.00007 0.03429 0.03432 -1.03087 D21 1.00823 0.00270 0.00006 0.03683 0.03685 1.04508 D22 -1.05770 0.00021 0.00001 0.00896 0.00898 -1.04872 D23 1.01168 0.00045 0.00003 0.01200 0.01203 1.02372 D24 3.08511 0.00060 0.00003 0.01454 0.01456 3.09967 D25 3.02072 0.00014 0.00003 0.03723 0.03746 3.05817 D26 -0.08242 -0.00007 0.00002 0.01770 0.01786 -0.06456 D27 -0.02382 -0.00040 0.00004 -0.01303 -0.01298 -0.03680 D28 -3.12695 -0.00061 0.00003 -0.03255 -0.03258 3.12366 D29 -3.00668 -0.00171 0.00000 -0.05236 -0.05216 -3.05884 D30 1.04615 -0.00372 -0.00005 -0.04183 -0.04169 1.00447 D31 -0.88142 -0.00041 -0.00006 -0.03577 -0.03562 -0.91704 D32 0.03760 -0.00049 -0.00001 -0.00106 -0.00116 0.03645 D33 -2.19275 -0.00250 -0.00006 0.00947 0.00932 -2.18343 D34 2.16286 0.00081 -0.00007 0.01553 0.01539 2.17825 D35 -0.02548 0.00065 -0.00002 0.01524 0.01526 -0.01022 D36 3.13725 0.00001 0.00000 -0.00584 -0.00586 3.13139 D37 3.07791 0.00087 -0.00001 0.03470 0.03477 3.11267 D38 -0.04256 0.00023 0.00001 0.01363 0.01365 -0.02891 D39 0.06091 0.00013 -0.00003 -0.00118 -0.00124 0.05967 D40 -3.11253 -0.00057 0.00000 -0.00924 -0.00923 -3.12176 D41 -3.10190 0.00078 -0.00005 0.02004 0.01997 -3.08193 D42 0.00785 0.00008 -0.00001 0.01198 0.01198 0.01982 D43 -0.04407 -0.00111 0.00005 -0.01351 -0.01347 -0.05754 D44 3.08932 -0.00135 0.00007 -0.01616 -0.01606 3.07326 D45 3.12963 -0.00038 0.00002 -0.00530 -0.00529 3.12434 D46 -0.02016 -0.00062 0.00004 -0.00795 -0.00788 -0.02804 D47 -0.00338 0.00127 -0.00003 0.01458 0.01464 0.01126 D48 2.27421 -0.00274 -0.00007 -0.00135 -0.00138 2.27282 D49 -2.11734 -0.00060 0.00000 -0.00072 -0.00069 -2.11803 D50 -3.13717 0.00150 -0.00005 0.01713 0.01714 -3.12002 D51 -0.85958 -0.00251 -0.00009 0.00120 0.00112 -0.85846 D52 1.03206 -0.00037 -0.00002 0.00184 0.00182 1.03388 D53 2.42736 -0.00048 0.00040 -0.01363 -0.01318 2.41417 D54 -0.80008 0.00371 -0.00041 0.03292 0.03257 -0.76751 D55 0.11502 -0.00191 0.00040 -0.01048 -0.01018 0.10484 D56 -3.11242 0.00228 -0.00042 0.03607 0.03558 -3.07685 D57 -1.86387 -0.00302 0.00039 -0.01607 -0.01566 -1.87952 D58 1.19188 0.00117 -0.00042 0.03049 0.03010 1.22198 Item Value Threshold Converged? Maximum Force 0.007682 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.221712 0.001800 NO RMS Displacement 0.061095 0.001200 NO Predicted change in Energy=-1.369205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076318 -0.065110 0.064449 2 6 0 0.108460 -0.001765 1.554949 3 6 0 1.371546 0.021863 2.131406 4 6 0 1.541650 0.179748 3.508714 5 6 0 0.452265 0.338333 4.411749 6 6 0 -0.815235 0.267297 3.931644 7 6 0 -1.076665 0.100874 2.479219 8 7 0 -2.119755 -1.108112 2.299465 9 8 0 -2.567040 -1.556450 3.333872 10 8 0 -2.398841 -1.434154 1.166247 11 1 0 -1.686647 0.953341 2.132373 12 1 0 -1.678007 0.319147 4.587715 13 1 0 0.642406 0.475801 5.470739 14 1 0 2.553190 0.181453 3.908375 15 1 0 2.250626 -0.066393 1.502613 16 6 0 0.588649 1.164742 -0.616901 17 1 0 1.676954 1.161173 -0.508897 18 1 0 0.358882 1.129652 -1.686492 19 1 0 0.202704 2.109089 -0.220356 20 6 0 0.489346 -1.391856 -0.510593 21 1 0 0.000048 -2.261421 -0.064943 22 1 0 0.297094 -1.409655 -1.587876 23 1 0 1.570326 -1.474885 -0.358555 24 1 0 -1.141441 -0.031573 -0.159366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503245 0.000000 3 C 2.525111 1.388613 0.000000 4 C 3.813232 2.429851 1.396725 0.000000 5 C 4.397862 2.897443 2.478951 1.423862 0.000000 6 C 3.951163 2.564036 2.843080 2.396131 1.357241 7 C 2.619037 1.506429 2.474056 2.814544 2.475619 8 N 3.202934 2.596777 3.673455 4.065311 3.628944 9 O 4.372290 3.569301 4.410153 4.463887 3.724006 10 O 2.912448 2.913655 4.155399 4.859969 4.669454 11 H 2.811887 2.113777 3.196904 3.593697 3.185708 12 H 4.813834 3.534419 3.927036 3.398510 2.137614 13 H 5.480614 3.980776 3.448022 2.178493 1.084671 14 H 4.663784 3.398366 2.139947 1.087633 2.166075 15 H 2.735505 2.143780 1.084413 2.141885 3.443977 16 C 1.555299 2.511624 3.077710 4.347312 5.097929 17 H 2.215053 2.841137 2.891799 4.137958 5.137090 18 H 2.163943 3.442348 4.102321 5.412155 6.150078 19 H 2.210455 2.759764 3.354623 4.406938 4.965306 20 C 1.552709 2.518709 3.123626 4.442084 5.217699 21 H 2.201444 2.782418 3.452295 4.594221 5.196536 22 H 2.162733 3.448926 4.127560 5.481820 6.251003 23 H 2.208582 2.822877 2.911988 4.206471 5.224330 24 H 1.088901 2.121796 3.400823 4.549555 4.855083 6 7 8 9 10 6 C 0.000000 7 C 1.485120 0.000000 8 N 2.501505 1.606859 0.000000 9 O 2.598500 2.387126 1.212876 0.000000 10 O 3.612501 2.414199 1.211766 2.177578 0.000000 11 H 2.113620 1.104119 2.113076 2.918517 2.672219 12 H 1.085124 2.203410 2.732818 2.424946 3.911535 13 H 2.130025 3.470587 4.493917 4.358530 5.605869 14 H 3.369599 3.901901 5.107640 5.437565 5.886601 15 H 3.925690 3.471686 4.562936 5.365043 4.858134 16 C 4.844126 3.673016 4.583286 5.742113 4.342692 17 H 5.169954 4.199463 5.239423 6.337494 5.114092 18 H 5.803935 4.524635 5.199912 6.401579 4.724009 19 H 4.654837 3.599641 4.700394 5.808631 4.609260 20 C 4.918149 3.690475 3.845042 4.914112 3.339942 21 H 4.799146 3.634901 3.378477 4.317275 2.820437 22 H 5.874908 4.550843 4.587321 5.696351 3.854071 23 H 5.208829 4.188381 4.562487 5.546031 4.252172 24 H 4.114863 2.642701 2.856902 4.069434 2.303376 11 12 13 14 15 11 H 0.000000 12 H 2.535939 0.000000 13 H 4.098441 2.487687 0.000000 14 H 4.661138 4.287598 2.485703 0.000000 15 H 4.115650 5.010056 4.315828 2.437348 0.000000 16 C 3.574936 5.739408 6.126736 5.030349 2.961453 17 H 4.281742 6.159565 6.107052 4.608681 2.425323 18 H 4.335781 6.646166 7.192626 6.084128 3.896103 19 H 3.231212 5.464295 5.937132 5.127084 3.448961 20 C 4.149718 5.798077 6.268007 5.124650 2.985291 21 H 4.243563 5.578747 6.208767 5.317276 3.512902 22 H 4.833139 6.710269 7.314249 6.150640 3.895095 23 H 4.765383 6.183511 6.216662 4.681471 2.431174 24 H 2.553306 4.790166 5.927700 5.499291 3.777500 16 17 18 19 20 16 C 0.000000 17 H 1.093657 0.000000 18 H 1.094554 1.767778 0.000000 19 H 1.094529 1.776293 1.770097 0.000000 20 C 2.560734 2.815737 2.785276 3.524631 0.000000 21 H 3.519901 3.837090 3.775918 4.377965 1.092776 22 H 2.766824 3.110846 2.541972 3.776319 1.094448 23 H 2.828085 2.642494 3.164590 3.838537 1.094772 24 H 2.152607 3.080287 2.435472 2.528415 2.152486 21 22 23 24 21 H 0.000000 22 H 1.770047 0.000000 23 H 1.780623 1.771046 0.000000 24 H 2.506817 2.451353 3.078393 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.805225 -0.335792 0.234432 2 6 0 -0.508665 0.409590 0.082494 3 6 0 -0.457569 1.670379 -0.497201 4 6 0 0.731238 2.401790 -0.548342 5 6 0 1.959350 1.924788 -0.008349 6 6 0 2.003193 0.676453 0.522538 7 6 0 0.780556 -0.161804 0.612350 8 7 0 1.125307 -1.607001 0.000345 9 8 0 2.289895 -1.773444 -0.294781 10 8 0 0.218590 -2.407583 -0.072505 11 1 0 0.609970 -0.421443 1.671863 12 1 0 2.928474 0.244152 0.889233 13 1 0 2.849428 2.542596 -0.059183 14 1 0 0.716726 3.380429 -1.022684 15 1 0 -1.360403 2.110557 -0.905962 16 6 0 -2.801967 0.482179 1.104134 17 1 0 -3.113556 1.410252 0.616609 18 1 0 -3.696650 -0.127540 1.264865 19 1 0 -2.381525 0.728162 2.084294 20 6 0 -2.421282 -0.669065 -1.151320 21 1 0 -1.742542 -1.276764 -1.754788 22 1 0 -3.338886 -1.243570 -0.990818 23 1 0 -2.681930 0.235260 -1.710593 24 1 0 -1.611916 -1.275975 0.748623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497232 0.9042950 0.5840428 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.4877390450 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 -0.009031 0.001244 0.029279 Ang= -3.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977295796 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209735 -0.000077300 0.000047814 2 6 -0.002251626 -0.003118223 -0.000042861 3 6 -0.000349292 0.000390132 -0.000872871 4 6 -0.000182388 -0.000028205 0.001024129 5 6 0.001178934 0.000009930 0.000530652 6 6 -0.001058890 0.000699947 -0.000431175 7 6 0.003106501 0.002916670 -0.000515892 8 7 -0.003040266 -0.002479153 -0.001500368 9 8 0.000301728 -0.000259339 -0.000031799 10 8 0.001722995 0.001011032 0.000636051 11 1 -0.000346385 -0.000115790 -0.000051824 12 1 0.000683609 -0.000036993 -0.000014071 13 1 0.000245155 0.000110315 -0.000045935 14 1 -0.000020663 0.000097193 0.000197960 15 1 -0.000032046 0.000194828 -0.000379656 16 6 -0.000146751 0.000584852 -0.000238645 17 1 0.000384963 -0.000424918 0.000648309 18 1 -0.000280040 -0.000371761 0.000347992 19 1 -0.000002739 0.000045314 0.000038475 20 6 0.000034224 0.000803087 0.000102724 21 1 -0.000007913 -0.000253373 0.000051123 22 1 0.000074183 0.000131692 0.000266453 23 1 -0.000144819 -0.000017924 -0.000001808 24 1 -0.001078210 0.000187985 0.000235223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118223 RMS 0.000964562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472872 RMS 0.000637338 Search for a local minimum. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -1.21D-03 DEPred=-1.37D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.1213D-01 7.3517D-01 Trust test= 8.82D-01 RLast= 2.45D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00233 0.00373 0.00923 Eigenvalues --- 0.01157 0.01605 0.01828 0.02000 0.02107 Eigenvalues --- 0.02127 0.02313 0.03985 0.04307 0.04757 Eigenvalues --- 0.05194 0.05284 0.05345 0.05639 0.05704 Eigenvalues --- 0.05743 0.07243 0.07344 0.13627 0.15946 Eigenvalues --- 0.15990 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16044 0.16439 0.17847 Eigenvalues --- 0.20318 0.20662 0.22001 0.22138 0.23471 Eigenvalues --- 0.25066 0.26286 0.27540 0.28407 0.29323 Eigenvalues --- 0.30593 0.32270 0.33112 0.34075 0.34131 Eigenvalues --- 0.34167 0.34272 0.34317 0.34401 0.35090 Eigenvalues --- 0.35205 0.35414 0.35434 0.35541 0.38329 Eigenvalues --- 0.42175 0.43584 0.45817 0.51594 0.97046 Eigenvalues --- 1.02725 RFO step: Lambda=-3.37847730D-04 EMin= 2.29823890D-03 Quartic linear search produced a step of -0.03713. Iteration 1 RMS(Cart)= 0.02285824 RMS(Int)= 0.00020507 Iteration 2 RMS(Cart)= 0.00029734 RMS(Int)= 0.00005083 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84072 -0.00152 -0.00037 -0.00322 -0.00359 2.83713 R2 2.93909 -0.00050 -0.00032 0.00061 0.00030 2.93939 R3 2.93419 -0.00073 -0.00001 -0.00254 -0.00255 2.93165 R4 2.05772 0.00101 -0.00008 0.00279 0.00271 2.06044 R5 2.62410 -0.00027 -0.00011 0.00001 -0.00007 2.62403 R6 2.84674 -0.00239 0.00030 -0.00830 -0.00796 2.83878 R7 2.63943 0.00092 0.00002 0.00164 0.00166 2.64109 R8 2.04924 0.00018 0.00004 0.00028 0.00031 2.04956 R9 2.69071 -0.00054 0.00003 -0.00100 -0.00101 2.68970 R10 2.05533 0.00005 0.00000 0.00015 0.00015 2.05548 R11 2.56481 0.00119 0.00003 0.00175 0.00175 2.56657 R12 2.04973 0.00001 -0.00001 0.00007 0.00006 2.04980 R13 2.80647 0.00055 0.00029 -0.00068 -0.00039 2.80608 R14 2.05059 -0.00055 0.00004 -0.00156 -0.00152 2.04907 R15 3.03652 0.00207 -0.00008 0.00906 0.00897 3.04549 R16 2.08648 0.00012 0.00006 0.00011 0.00016 2.08665 R17 2.29200 -0.00004 0.00013 -0.00112 -0.00099 2.29102 R18 2.28990 -0.00126 0.00015 -0.00203 -0.00188 2.28803 R19 2.06671 0.00045 0.00022 0.00002 0.00024 2.06695 R20 2.06841 -0.00027 -0.00008 -0.00027 -0.00034 2.06806 R21 2.06836 0.00005 -0.00001 0.00021 0.00020 2.06856 R22 2.06505 0.00022 -0.00003 0.00070 0.00067 2.06572 R23 2.06821 -0.00028 -0.00002 -0.00063 -0.00065 2.06755 R24 2.06882 -0.00014 0.00002 -0.00051 -0.00049 2.06833 A1 1.92676 -0.00055 -0.00137 -0.00047 -0.00183 1.92493 A2 1.93739 0.00027 -0.00036 0.00205 0.00170 1.93909 A3 1.89942 -0.00003 0.00113 -0.00499 -0.00387 1.89554 A4 1.93657 -0.00002 0.00004 -0.00199 -0.00193 1.93464 A5 1.87949 0.00027 0.00069 -0.00030 0.00037 1.87986 A6 1.88236 0.00008 -0.00005 0.00569 0.00564 1.88800 A7 2.12250 -0.00054 -0.00042 0.00008 -0.00070 2.12180 A8 2.11124 0.00002 0.00015 -0.00197 -0.00217 2.10907 A9 2.04849 0.00050 0.00015 0.00010 0.00008 2.04856 A10 2.12006 0.00004 0.00007 -0.00029 -0.00015 2.11991 A11 2.08895 -0.00034 -0.00010 -0.00142 -0.00157 2.08738 A12 2.07403 0.00029 0.00002 0.00162 0.00159 2.07562 A13 2.14696 -0.00024 -0.00005 -0.00012 -0.00017 2.14679 A14 2.06667 0.00033 -0.00007 0.00192 0.00184 2.06851 A15 2.06956 -0.00009 0.00011 -0.00179 -0.00168 2.06788 A16 2.07639 -0.00035 0.00002 -0.00108 -0.00109 2.07530 A17 2.09347 -0.00008 0.00008 -0.00158 -0.00148 2.09199 A18 2.11262 0.00043 -0.00010 0.00273 0.00264 2.11527 A19 2.11321 -0.00006 0.00014 -0.00115 -0.00101 2.11220 A20 2.12486 -0.00038 0.00007 -0.00238 -0.00232 2.12254 A21 2.04506 0.00044 -0.00020 0.00349 0.00328 2.04835 A22 2.05917 0.00011 -0.00031 0.00283 0.00259 2.06176 A23 1.97229 -0.00247 0.00054 -0.01579 -0.01527 1.95702 A24 1.86972 0.00046 -0.00012 0.00314 0.00297 1.87269 A25 1.88387 0.00224 0.00010 0.00788 0.00795 1.89182 A26 1.89437 -0.00030 -0.00023 0.00341 0.00316 1.89753 A27 1.75904 -0.00006 0.00003 -0.00160 -0.00159 1.75745 A28 2.00657 0.00122 -0.00056 0.00638 0.00577 2.01233 A29 2.04493 -0.00236 0.00029 -0.00959 -0.00935 2.03557 A30 2.23087 0.00117 0.00016 0.00408 0.00419 2.23507 A31 1.96017 -0.00089 0.00010 -0.00613 -0.00603 1.95414 A32 1.88914 -0.00055 -0.00037 -0.00044 -0.00081 1.88832 A33 1.95279 0.00026 0.00005 0.00109 0.00114 1.95393 A34 1.88104 0.00072 0.00023 0.00302 0.00324 1.88428 A35 1.89434 0.00028 -0.00008 0.00133 0.00125 1.89559 A36 1.88354 0.00024 0.00008 0.00149 0.00157 1.88511 A37 1.94527 0.00021 0.00012 0.00049 0.00061 1.94588 A38 1.89066 -0.00017 -0.00018 -0.00029 -0.00047 1.89019 A39 1.95313 -0.00001 0.00019 -0.00101 -0.00083 1.95231 A40 1.88580 0.00003 -0.00006 0.00087 0.00081 1.88661 A41 1.90195 -0.00010 -0.00001 -0.00014 -0.00015 1.90180 A42 1.88485 0.00003 -0.00007 0.00015 0.00007 1.88492 D1 -1.04136 0.00041 0.00395 0.02763 0.03158 -1.00979 D2 2.05194 -0.00018 0.00200 -0.01758 -0.01555 2.03639 D3 1.11360 0.00019 0.00284 0.02618 0.02900 1.14260 D4 -2.07628 -0.00041 0.00090 -0.01903 -0.01812 -2.09441 D5 -3.10059 0.00043 0.00326 0.03128 0.03451 -3.06607 D6 -0.00728 -0.00017 0.00131 -0.01393 -0.01262 -0.01990 D7 1.15231 -0.00003 -0.00149 -0.00906 -0.01056 1.14175 D8 -3.05638 -0.00003 -0.00139 -0.00931 -0.01070 -3.06708 D9 -0.98321 0.00007 -0.00150 -0.00711 -0.00861 -0.99182 D10 -1.00313 0.00003 -0.00013 -0.00996 -0.01009 -1.01322 D11 1.07137 0.00003 -0.00003 -0.01020 -0.01023 1.06114 D12 -3.13865 0.00012 -0.00014 -0.00800 -0.00814 3.13640 D13 -3.05946 -0.00022 -0.00051 -0.01554 -0.01605 -3.07551 D14 -0.98496 -0.00022 -0.00041 -0.01578 -0.01619 -1.00115 D15 1.08820 -0.00012 -0.00052 -0.01358 -0.01410 1.07411 D16 1.03055 0.00024 0.00079 0.00782 0.00862 1.03917 D17 3.10299 0.00029 0.00068 0.00899 0.00968 3.11266 D18 -1.10424 0.00022 0.00059 0.00838 0.00897 -1.09527 D19 -3.10331 -0.00029 -0.00116 0.00726 0.00610 -3.09721 D20 -1.03087 -0.00024 -0.00127 0.00843 0.00716 -1.02371 D21 1.04508 -0.00031 -0.00137 0.00782 0.00645 1.05153 D22 -1.04872 0.00007 -0.00033 0.00919 0.00885 -1.03987 D23 1.02372 0.00012 -0.00045 0.01036 0.00991 1.03363 D24 3.09967 0.00005 -0.00054 0.00974 0.00920 3.10887 D25 3.05817 -0.00062 -0.00139 -0.03395 -0.03537 3.02280 D26 -0.06456 -0.00030 -0.00066 -0.02816 -0.02885 -0.09341 D27 -0.03680 -0.00003 0.00048 0.00976 0.01025 -0.02655 D28 3.12366 0.00029 0.00121 0.01555 0.01677 3.14043 D29 -3.05884 0.00045 0.00194 0.03194 0.03385 -3.02499 D30 1.00447 -0.00050 0.00155 0.03333 0.03485 1.03932 D31 -0.91704 0.00051 0.00132 0.04110 0.04242 -0.87462 D32 0.03645 -0.00015 0.00004 -0.01141 -0.01137 0.02507 D33 -2.18343 -0.00110 -0.00035 -0.01002 -0.01037 -2.19381 D34 2.17825 -0.00009 -0.00057 -0.00226 -0.00281 2.17544 D35 -0.01022 0.00005 -0.00057 -0.00433 -0.00490 -0.01512 D36 3.13139 0.00015 0.00022 -0.00034 -0.00011 3.13127 D37 3.11267 -0.00027 -0.00129 -0.01011 -0.01142 3.10126 D38 -0.02891 -0.00017 -0.00051 -0.00612 -0.00663 -0.03554 D39 0.05967 0.00006 0.00005 0.00021 0.00027 0.05994 D40 -3.12176 -0.00004 0.00034 0.00210 0.00245 -3.11931 D41 -3.08193 -0.00003 -0.00074 -0.00378 -0.00452 -3.08645 D42 0.01982 -0.00013 -0.00044 -0.00189 -0.00234 0.01749 D43 -0.05754 -0.00026 0.00050 -0.00236 -0.00185 -0.05939 D44 3.07326 -0.00035 0.00060 -0.00632 -0.00571 3.06755 D45 3.12434 -0.00014 0.00020 -0.00416 -0.00396 3.12038 D46 -0.02804 -0.00024 0.00029 -0.00812 -0.00783 -0.03586 D47 0.01126 0.00030 -0.00054 0.00795 0.00741 0.01867 D48 2.27282 -0.00097 0.00005 -0.00452 -0.00448 2.26834 D49 -2.11803 -0.00015 0.00003 -0.00118 -0.00116 -2.11919 D50 -3.12002 0.00040 -0.00064 0.01177 0.01115 -3.10888 D51 -0.85846 -0.00088 -0.00004 -0.00070 -0.00074 -0.85920 D52 1.03388 -0.00005 -0.00007 0.00264 0.00258 1.03645 D53 2.41417 -0.00008 0.00049 0.00722 0.00771 2.42188 D54 -0.76751 0.00061 -0.00121 0.02859 0.02738 -0.74014 D55 0.10484 -0.00014 0.00038 0.00952 0.00989 0.11473 D56 -3.07685 0.00055 -0.00132 0.03089 0.02956 -3.04729 D57 -1.87952 -0.00057 0.00058 0.00369 0.00429 -1.87524 D58 1.22198 0.00012 -0.00112 0.02506 0.02396 1.24593 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.086970 0.001800 NO RMS Displacement 0.022902 0.001200 NO Predicted change in Energy=-1.714210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081135 -0.069381 0.068445 2 6 0 0.105457 -0.028599 1.557591 3 6 0 1.369475 0.010275 2.131076 4 6 0 1.541288 0.189286 3.506478 5 6 0 0.453174 0.360831 4.407830 6 6 0 -0.815130 0.281086 3.928594 7 6 0 -1.074947 0.094382 2.478557 8 7 0 -2.113230 -1.125323 2.300890 9 8 0 -2.575389 -1.566525 3.331205 10 8 0 -2.352819 -1.473149 1.166173 11 1 0 -1.687177 0.939025 2.116586 12 1 0 -1.675675 0.337158 4.585913 13 1 0 0.646013 0.516692 5.463815 14 1 0 2.552856 0.202493 3.906071 15 1 0 2.247066 -0.076430 1.499705 16 6 0 0.597884 1.163209 -0.594203 17 1 0 1.684885 1.145334 -0.473897 18 1 0 0.376515 1.140294 -1.665707 19 1 0 0.217178 2.106592 -0.190077 20 6 0 0.471227 -1.390842 -0.527673 21 1 0 -0.030842 -2.263207 -0.101243 22 1 0 0.285683 -1.385307 -1.605914 23 1 0 1.549943 -1.489192 -0.370643 24 1 0 -1.148103 -0.017565 -0.150022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501344 0.000000 3 C 2.522907 1.388575 0.000000 4 C 3.810412 2.430483 1.397603 0.000000 5 C 4.393270 2.897658 2.479134 1.423325 0.000000 6 C 3.944911 2.562233 2.841990 2.395687 1.358168 7 C 2.612110 1.502217 2.470429 2.812529 2.475528 8 N 3.198161 2.584157 3.667105 4.066589 3.637895 9 O 4.371309 3.563405 4.414585 4.478909 3.747801 10 O 2.887234 2.878029 4.121536 4.837850 4.663197 11 H 2.791260 2.112417 3.194669 3.594008 3.188292 12 H 4.807843 3.532272 3.925051 3.396455 2.136416 13 H 5.475604 3.980971 3.447754 2.177127 1.084705 14 H 4.662530 3.399782 2.141948 1.087712 2.164601 15 H 2.732961 2.142925 1.084579 2.143797 3.444769 16 C 1.555457 2.508607 3.058064 4.319042 5.068045 17 H 2.210994 2.828366 2.858973 4.096099 5.095469 18 H 2.163340 3.439394 4.083929 5.386335 6.123829 19 H 2.211489 2.761497 3.333180 4.369651 4.923832 20 C 1.551362 2.517503 3.136706 4.462759 5.237163 21 H 2.200954 2.786357 3.480353 4.637022 5.239426 22 H 2.160948 3.446868 4.133684 5.494765 6.264356 23 H 2.206599 2.817439 2.922254 4.224859 5.240161 24 H 1.090337 2.118367 3.397409 4.543744 4.845749 6 7 8 9 10 6 C 0.000000 7 C 1.484914 0.000000 8 N 2.512463 1.611607 0.000000 9 O 2.620887 2.395192 1.212353 0.000000 10 O 3.615631 2.410904 1.210771 2.178444 0.000000 11 H 2.115827 1.104206 2.115897 2.922670 2.676742 12 H 1.084321 2.204714 2.748024 2.451078 3.928149 13 H 2.132452 3.471572 4.507076 4.389219 5.605549 14 H 3.368978 3.900056 5.109996 5.455161 5.863485 15 H 3.924839 3.467434 4.555684 5.369436 4.818818 16 C 4.819797 3.658225 4.579201 5.738461 4.330815 17 H 5.136041 4.175902 5.223121 6.323204 5.084224 18 H 5.783982 4.513934 5.202474 6.403884 4.722170 19 H 4.621859 3.583321 4.699042 5.804278 4.610731 20 C 4.930352 3.692420 3.840662 4.919723 3.294105 21 H 4.829919 3.647431 3.376591 4.329178 2.760818 22 H 5.883828 4.552329 4.591894 5.709091 3.828038 23 H 5.216406 4.185176 4.548442 5.543286 4.194474 24 H 4.103068 2.631979 2.857545 4.068828 2.302701 11 12 13 14 15 11 H 0.000000 12 H 2.541644 0.000000 13 H 4.101961 2.488610 0.000000 14 H 4.660752 4.284950 2.482205 0.000000 15 H 4.109739 5.008357 4.316172 2.441701 0.000000 16 C 3.552483 5.717083 6.092609 4.999735 2.939550 17 H 4.257224 6.127658 6.060600 4.563599 2.388275 18 H 4.313359 6.628670 7.161815 6.054802 3.872881 19 H 3.210992 5.433588 5.888818 5.085214 3.426572 20 C 4.132686 5.808954 6.290244 5.150726 2.998591 21 H 4.232789 5.606854 6.257464 5.367843 3.540324 22 H 4.811621 6.719564 7.329973 6.167913 3.899365 23 H 4.749894 6.189315 6.235509 4.707220 2.445420 24 H 2.518566 4.778415 5.917724 5.495217 3.775214 16 17 18 19 20 16 C 0.000000 17 H 1.093784 0.000000 18 H 1.094372 1.769821 0.000000 19 H 1.094635 1.777282 1.771046 0.000000 20 C 2.558055 2.812126 2.776822 3.522863 0.000000 21 H 3.518328 3.834155 3.767931 4.377734 1.093131 22 H 2.759703 3.105378 2.527941 3.768640 1.094102 23 H 2.826947 2.640000 3.157264 3.839080 1.094513 24 H 2.154065 3.079456 2.441802 2.525400 2.156558 21 22 23 24 21 H 0.000000 22 H 1.770573 0.000000 23 H 1.780606 1.770604 0.000000 24 H 2.508697 2.458878 3.081203 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.800139 -0.326694 0.246786 2 6 0 -0.499714 0.400334 0.061427 3 6 0 -0.447541 1.659740 -0.521081 4 6 0 0.740846 2.393902 -0.566225 5 6 0 1.964409 1.923205 -0.011974 6 6 0 2.004537 0.677334 0.527300 7 6 0 0.780948 -0.159721 0.611789 8 7 0 1.117274 -1.614637 0.005669 9 8 0 2.281334 -1.801775 -0.276719 10 8 0 0.191768 -2.389197 -0.091604 11 1 0 0.599138 -0.415786 1.670395 12 1 0 2.928240 0.248777 0.899943 13 1 0 2.852309 2.544618 -0.057411 14 1 0 0.729467 3.371579 -1.042812 15 1 0 -1.350888 2.098188 -0.931007 16 6 0 -2.778440 0.527541 1.102739 17 1 0 -3.072933 1.448170 0.590801 18 1 0 -3.682113 -0.063525 1.280689 19 1 0 -2.349104 0.790380 2.074754 20 6 0 -2.436397 -0.690595 -1.120501 21 1 0 -1.775223 -1.328575 -1.712758 22 1 0 -3.362301 -1.242360 -0.932578 23 1 0 -2.686553 0.201117 -1.703795 24 1 0 -1.606822 -1.252615 0.789127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498106 0.9082978 0.5850261 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.0218820016 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004131 -0.001266 0.002883 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977422962 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020816 -0.000730144 -0.000543032 2 6 -0.000324476 0.002361575 0.000248911 3 6 0.000001658 -0.000830240 -0.000150630 4 6 0.000185572 -0.000033928 0.000157786 5 6 0.000373049 -0.000100153 0.000092762 6 6 -0.000297152 -0.000103322 -0.000525884 7 6 0.001198431 0.001386901 0.000371441 8 7 -0.000656861 -0.003011303 0.000039220 9 8 0.000035228 0.001044304 -0.000183670 10 8 -0.000334245 0.000416747 0.000072357 11 1 -0.000177490 -0.000220802 0.000114059 12 1 -0.000177133 -0.000011656 0.000097866 13 1 -0.000055634 -0.000039778 -0.000014315 14 1 0.000021878 0.000119640 -0.000073641 15 1 0.000043736 -0.000140326 0.000010765 16 6 0.000057732 0.000229146 0.000303179 17 1 0.000268767 0.000019846 0.000028404 18 1 -0.000184076 -0.000257113 0.000245956 19 1 0.000056670 -0.000042428 0.000043253 20 6 -0.000365272 0.000276750 -0.000097749 21 1 0.000157028 0.000038300 -0.000060825 22 1 0.000106848 -0.000078627 0.000037873 23 1 0.000081608 -0.000002620 0.000037764 24 1 -0.000036683 -0.000290770 -0.000251848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011303 RMS 0.000568733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801339 RMS 0.000296866 Search for a local minimum. Step number 7 out of a maximum of 134 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 4 3 5 6 7 DE= -1.27D-04 DEPred=-1.71D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.5676D-01 3.8292D-01 Trust test= 7.42D-01 RLast= 1.28D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00219 0.00232 0.00234 0.00367 0.00924 Eigenvalues --- 0.01514 0.01610 0.01811 0.02004 0.02108 Eigenvalues --- 0.02137 0.02313 0.03793 0.04298 0.04764 Eigenvalues --- 0.05226 0.05289 0.05324 0.05702 0.05714 Eigenvalues --- 0.05848 0.07248 0.07296 0.13505 0.15796 Eigenvalues --- 0.15992 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16013 0.16128 0.16328 0.17764 Eigenvalues --- 0.20094 0.20718 0.21798 0.22022 0.23304 Eigenvalues --- 0.24243 0.25153 0.27541 0.28332 0.29654 Eigenvalues --- 0.30210 0.32672 0.33112 0.34073 0.34136 Eigenvalues --- 0.34209 0.34258 0.34318 0.34390 0.35089 Eigenvalues --- 0.35103 0.35414 0.35432 0.35535 0.42057 Eigenvalues --- 0.42338 0.44028 0.45773 0.51420 0.96492 Eigenvalues --- 1.02271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.62128493D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79044 0.20956 Iteration 1 RMS(Cart)= 0.02254683 RMS(Int)= 0.00021351 Iteration 2 RMS(Cart)= 0.00027622 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83713 0.00025 0.00075 -0.00270 -0.00194 2.83519 R2 2.93939 -0.00022 -0.00006 0.00071 0.00065 2.94004 R3 2.93165 -0.00017 0.00053 -0.00183 -0.00130 2.93035 R4 2.06044 0.00007 -0.00057 0.00060 0.00003 2.06047 R5 2.62403 0.00010 0.00002 -0.00016 -0.00015 2.62388 R6 2.83878 0.00008 0.00167 -0.00292 -0.00126 2.83752 R7 2.64109 0.00002 -0.00035 0.00003 -0.00032 2.64077 R8 2.04956 0.00004 -0.00007 0.00031 0.00024 2.04980 R9 2.68970 -0.00003 0.00021 0.00037 0.00059 2.69028 R10 2.05548 -0.00001 -0.00003 0.00005 0.00002 2.05550 R11 2.56657 0.00039 -0.00037 0.00103 0.00067 2.56724 R12 2.04980 -0.00003 -0.00001 -0.00003 -0.00004 2.04975 R13 2.80608 -0.00030 0.00008 -0.00224 -0.00215 2.80393 R14 2.04907 0.00020 0.00032 0.00002 0.00034 2.04941 R15 3.04549 0.00180 -0.00188 0.01326 0.01138 3.05688 R16 2.08665 -0.00011 -0.00003 -0.00044 -0.00048 2.08617 R17 2.29102 -0.00055 0.00021 -0.00171 -0.00150 2.28951 R18 2.28803 -0.00012 0.00039 -0.00071 -0.00032 2.28771 R19 2.06695 0.00027 -0.00005 0.00081 0.00076 2.06771 R20 2.06806 -0.00020 0.00007 -0.00051 -0.00044 2.06762 R21 2.06856 -0.00004 -0.00004 0.00003 -0.00001 2.06855 R22 2.06572 -0.00013 -0.00014 -0.00014 -0.00028 2.06544 R23 2.06755 -0.00006 0.00014 -0.00037 -0.00023 2.06732 R24 2.06833 0.00009 0.00010 -0.00010 0.00000 2.06833 A1 1.92493 -0.00054 0.00038 -0.00982 -0.00943 1.91549 A2 1.93909 0.00029 -0.00036 0.00280 0.00242 1.94150 A3 1.89554 0.00020 0.00081 0.00329 0.00410 1.89964 A4 1.93464 0.00007 0.00040 -0.00178 -0.00138 1.93326 A5 1.87986 0.00018 -0.00008 0.00298 0.00291 1.88277 A6 1.88800 -0.00019 -0.00118 0.00294 0.00175 1.88974 A7 2.12180 -0.00083 0.00015 0.00033 0.00052 2.12232 A8 2.10907 0.00084 0.00045 -0.00086 -0.00037 2.10871 A9 2.04856 0.00002 -0.00002 0.00106 0.00104 2.04960 A10 2.11991 0.00012 0.00003 -0.00141 -0.00140 2.11851 A11 2.08738 -0.00004 0.00033 0.00012 0.00046 2.08784 A12 2.07562 -0.00008 -0.00033 0.00120 0.00088 2.07650 A13 2.14679 -0.00017 0.00004 -0.00012 -0.00009 2.14670 A14 2.06851 0.00003 -0.00039 0.00090 0.00052 2.06903 A15 2.06788 0.00014 0.00035 -0.00079 -0.00043 2.06745 A16 2.07530 0.00001 0.00023 0.00014 0.00037 2.07567 A17 2.09199 0.00005 0.00031 -0.00137 -0.00106 2.09092 A18 2.11527 -0.00006 -0.00055 0.00113 0.00057 2.11584 A19 2.11220 0.00010 0.00021 -0.00109 -0.00089 2.11132 A20 2.12254 -0.00001 0.00049 -0.00004 0.00044 2.12298 A21 2.04835 -0.00008 -0.00069 0.00106 0.00037 2.04872 A22 2.06176 -0.00008 -0.00054 0.00101 0.00044 2.06220 A23 1.95702 0.00064 0.00320 -0.00424 -0.00104 1.95598 A24 1.87269 0.00001 -0.00062 0.00235 0.00173 1.87442 A25 1.89182 -0.00058 -0.00167 0.00025 -0.00140 1.89042 A26 1.89753 0.00010 -0.00066 0.00462 0.00395 1.90148 A27 1.75745 -0.00008 0.00033 -0.00450 -0.00416 1.75329 A28 2.01233 -0.00090 -0.00121 -0.00174 -0.00295 2.00939 A29 2.03557 0.00037 0.00196 -0.00268 -0.00071 2.03486 A30 2.23507 0.00051 -0.00088 0.00436 0.00348 2.23855 A31 1.95414 0.00012 0.00126 -0.00239 -0.00113 1.95302 A32 1.88832 -0.00051 0.00017 -0.00226 -0.00209 1.88623 A33 1.95393 0.00005 -0.00024 0.00056 0.00032 1.95425 A34 1.88428 0.00019 -0.00068 0.00240 0.00172 1.88600 A35 1.89559 -0.00004 -0.00026 0.00082 0.00056 1.89615 A36 1.88511 0.00020 -0.00033 0.00105 0.00072 1.88584 A37 1.94588 0.00014 -0.00013 0.00042 0.00029 1.94617 A38 1.89019 0.00016 0.00010 0.00036 0.00045 1.89065 A39 1.95231 -0.00010 0.00017 -0.00093 -0.00075 1.95155 A40 1.88661 -0.00008 -0.00017 0.00056 0.00039 1.88701 A41 1.90180 -0.00006 0.00003 -0.00015 -0.00011 1.90168 A42 1.88492 -0.00006 -0.00002 -0.00023 -0.00025 1.88467 D1 -1.00979 -0.00026 -0.00662 -0.03159 -0.03821 -1.04799 D2 2.03639 0.00009 0.00326 -0.02488 -0.02163 2.01476 D3 1.14260 -0.00036 -0.00608 -0.03884 -0.04491 1.09769 D4 -2.09441 -0.00001 0.00380 -0.03213 -0.02834 -2.12275 D5 -3.06607 -0.00029 -0.00723 -0.03150 -0.03872 -3.10480 D6 -0.01990 0.00006 0.00264 -0.02479 -0.02215 -0.04204 D7 1.14175 0.00005 0.00221 0.00089 0.00311 1.14486 D8 -3.06708 0.00003 0.00224 0.00097 0.00322 -3.06385 D9 -0.99182 -0.00002 0.00180 0.00115 0.00297 -0.98885 D10 -1.01322 0.00002 0.00212 0.00543 0.00754 -1.00568 D11 1.06114 0.00000 0.00214 0.00552 0.00765 1.06879 D12 3.13640 -0.00006 0.00171 0.00570 0.00740 -3.13939 D13 -3.07551 0.00010 0.00336 0.00109 0.00445 -3.07106 D14 -1.00115 0.00008 0.00339 0.00118 0.00457 -0.99658 D15 1.07411 0.00002 0.00295 0.00136 0.00431 1.07842 D16 1.03917 0.00020 -0.00181 0.01201 0.01021 1.04938 D17 3.11266 0.00029 -0.00203 0.01318 0.01115 3.12382 D18 -1.09527 0.00026 -0.00188 0.01256 0.01069 -1.08459 D19 -3.09721 -0.00024 -0.00128 0.00013 -0.00115 -3.09836 D20 -1.02371 -0.00016 -0.00150 0.00130 -0.00021 -1.02392 D21 1.05153 -0.00019 -0.00135 0.00068 -0.00067 1.05086 D22 -1.03987 -0.00010 -0.00186 0.00450 0.00264 -1.03723 D23 1.03363 -0.00001 -0.00208 0.00566 0.00359 1.03721 D24 3.10887 -0.00004 -0.00193 0.00505 0.00312 3.11199 D25 3.02280 0.00023 0.00741 -0.00449 0.00294 3.02574 D26 -0.09341 0.00019 0.00605 -0.00020 0.00586 -0.08755 D27 -0.02655 -0.00015 -0.00215 -0.01088 -0.01303 -0.03958 D28 3.14043 -0.00019 -0.00351 -0.00659 -0.01010 3.13032 D29 -3.02499 -0.00013 -0.00709 0.00339 -0.00370 -3.02869 D30 1.03932 0.00017 -0.00730 0.00625 -0.00105 1.03827 D31 -0.87462 -0.00005 -0.00889 0.01230 0.00341 -0.87121 D32 0.02507 0.00016 0.00238 0.00979 0.01218 0.03725 D33 -2.19381 0.00046 0.00217 0.01265 0.01483 -2.17898 D34 2.17544 0.00024 0.00059 0.01870 0.01929 2.19473 D35 -0.01512 0.00008 0.00103 0.00474 0.00577 -0.00935 D36 3.13127 0.00008 0.00002 0.00587 0.00589 3.13716 D37 3.10126 0.00013 0.00239 0.00046 0.00286 3.10412 D38 -0.03554 0.00012 0.00139 0.00159 0.00298 -0.03256 D39 0.05994 -0.00002 -0.00006 0.00308 0.00302 0.06296 D40 -3.11931 -0.00002 -0.00051 0.00019 -0.00033 -3.11963 D41 -3.08645 -0.00002 0.00095 0.00196 0.00291 -3.08354 D42 0.01749 -0.00002 0.00049 -0.00093 -0.00044 0.01704 D43 -0.05939 0.00002 0.00039 -0.00380 -0.00342 -0.06281 D44 3.06755 -0.00001 0.00120 -0.00980 -0.00860 3.05895 D45 3.12038 0.00003 0.00083 -0.00081 0.00001 3.12039 D46 -0.03586 0.00000 0.00164 -0.00681 -0.00517 -0.04103 D47 0.01867 -0.00010 -0.00155 -0.00252 -0.00407 0.01460 D48 2.26834 0.00018 0.00094 -0.00745 -0.00650 2.26184 D49 -2.11919 -0.00014 0.00024 -0.01037 -0.01012 -2.12931 D50 -3.10888 -0.00007 -0.00234 0.00324 0.00090 -3.10798 D51 -0.85920 0.00021 0.00016 -0.00169 -0.00153 -0.86073 D52 1.03645 -0.00011 -0.00054 -0.00461 -0.00516 1.03129 D53 2.42188 0.00036 -0.00162 0.03855 0.03693 2.45882 D54 -0.74014 -0.00046 -0.00574 0.03570 0.02996 -0.71018 D55 0.11473 0.00044 -0.00207 0.04044 0.03837 0.15310 D56 -3.04729 -0.00037 -0.00619 0.03759 0.03140 -3.01589 D57 -1.87524 0.00058 -0.00090 0.03723 0.03633 -1.83891 D58 1.24593 -0.00024 -0.00502 0.03438 0.02935 1.27529 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.087091 0.001800 NO RMS Displacement 0.022539 0.001200 NO Predicted change in Energy=-5.899848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085027 -0.078311 0.068081 2 6 0 0.104208 -0.029421 1.555613 3 6 0 1.369148 -0.012657 2.127945 4 6 0 1.543660 0.170497 3.502292 5 6 0 0.457888 0.361718 4.403001 6 6 0 -0.812024 0.294077 3.925151 7 6 0 -1.073818 0.104701 2.476985 8 7 0 -2.121797 -1.115532 2.305230 9 8 0 -2.613427 -1.520438 3.335871 10 8 0 -2.338831 -1.488231 1.174059 11 1 0 -1.685519 0.947286 2.110126 12 1 0 -1.671632 0.357421 4.583331 13 1 0 0.654083 0.519537 5.458054 14 1 0 2.555185 0.171564 3.902238 15 1 0 2.244820 -0.117547 1.496451 16 6 0 0.576136 1.168258 -0.587238 17 1 0 1.663618 1.164370 -0.466357 18 1 0 0.353830 1.146731 -1.658338 19 1 0 0.181918 2.103738 -0.177747 20 6 0 0.495228 -1.386358 -0.529341 21 1 0 0.008067 -2.269674 -0.108582 22 1 0 0.316105 -1.380695 -1.608541 23 1 0 1.574745 -1.464107 -0.366367 24 1 0 -1.152367 -0.045788 -0.152366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500316 0.000000 3 C 2.522296 1.388496 0.000000 4 C 3.808980 2.429311 1.397436 0.000000 5 C 4.390889 2.895807 2.479199 1.423637 0.000000 6 C 3.942612 2.561024 2.842806 2.396524 1.358525 7 C 2.610368 1.501553 2.470564 2.811899 2.474210 8 N 3.198296 2.587791 3.665305 4.064776 3.638363 9 O 4.376185 3.574632 4.426442 4.490917 3.756894 10 O 2.879357 2.870915 4.103209 4.821388 4.655106 11 H 2.789869 2.112951 3.201999 3.601267 3.192860 12 H 4.805690 3.531336 3.925840 3.397306 2.137146 13 H 5.473163 3.979041 3.447343 2.176737 1.084683 14 H 4.661964 3.399167 2.142133 1.087723 2.164620 15 H 2.733123 2.143242 1.084706 2.144293 3.445410 16 C 1.555800 2.499792 3.065233 4.319246 5.056379 17 H 2.210800 2.818733 2.864002 4.092963 5.080224 18 H 2.161908 3.431489 4.087908 5.385241 6.112847 19 H 2.212019 2.749716 3.347367 4.374294 4.908568 20 C 1.550676 2.518175 3.116402 4.447142 5.233083 21 H 2.200443 2.792404 3.456692 4.620703 5.242227 22 H 2.160596 3.447131 4.116036 5.480301 6.260570 23 H 2.205453 2.813328 2.893194 4.199931 5.227607 24 H 1.090353 2.120481 3.399846 4.546632 4.848747 6 7 8 9 10 6 C 0.000000 7 C 1.483774 0.000000 8 N 2.515283 1.617631 0.000000 9 O 2.623884 2.397741 1.211557 0.000000 10 O 3.616113 2.415639 1.210602 2.179420 0.000000 11 H 2.117544 1.103953 2.117456 2.907426 2.689755 12 H 1.084500 2.204074 2.749906 2.443253 3.933792 13 H 2.133095 3.470519 4.507689 4.397929 5.598329 14 H 3.369515 3.899421 5.106977 5.467924 5.843738 15 H 3.925852 3.467592 4.551641 5.380904 4.795056 16 C 4.801337 3.639088 4.567375 5.726534 4.319275 17 H 5.115814 4.156887 5.216226 6.321253 5.074135 18 H 5.767286 4.497210 5.191958 6.392224 4.713377 19 H 4.593100 3.552552 4.672898 5.770106 4.591710 20 C 4.937132 3.704478 3.867422 4.962014 3.308147 21 H 4.849369 3.673322 3.419774 4.392932 2.786351 22 H 5.890610 4.563969 4.618580 5.748817 3.847481 23 H 5.215843 4.190549 4.574206 5.590218 4.205898 24 H 4.105788 2.634826 2.850250 4.059198 2.290796 11 12 13 14 15 11 H 0.000000 12 H 2.542612 0.000000 13 H 4.106742 2.490055 0.000000 14 H 4.668724 4.285373 2.481097 0.000000 15 H 4.118013 5.009293 4.316320 2.442892 0.000000 16 C 3.526994 5.696025 6.080500 5.006539 2.963032 17 H 4.231088 6.105277 6.044305 4.567841 2.415310 18 H 4.289527 6.609382 7.150284 6.059448 3.889336 19 H 3.171603 5.399364 5.873235 5.100193 3.463035 20 C 4.143469 5.820263 6.285425 5.129272 2.962226 21 H 4.259076 5.633566 6.259750 5.341735 3.494402 22 H 4.822290 6.731376 7.325427 6.147493 3.867358 23 H 4.751543 6.193258 6.221443 4.675219 2.394226 24 H 2.527710 4.781113 5.921121 5.498454 3.776854 16 17 18 19 20 16 C 0.000000 17 H 1.094187 0.000000 18 H 1.094138 1.771065 0.000000 19 H 1.094629 1.777960 1.771317 0.000000 20 C 2.556553 2.806299 2.776899 3.521726 0.000000 21 H 3.517270 3.829034 3.767375 4.377412 1.092982 22 H 2.758231 3.098020 2.528198 3.769144 1.093979 23 H 2.824067 2.631879 3.158528 3.834719 1.094515 24 H 2.156558 3.081045 2.441041 2.530103 2.157268 21 22 23 24 21 H 0.000000 22 H 1.770606 0.000000 23 H 1.780413 1.770347 0.000000 24 H 2.508823 2.461469 3.081325 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.796102 -0.344120 0.246038 2 6 0 -0.503563 0.395796 0.064889 3 6 0 -0.460473 1.650616 -0.527976 4 6 0 0.721687 2.394527 -0.571811 5 6 0 1.947626 1.935749 -0.012043 6 6 0 1.997866 0.690394 0.528474 7 6 0 0.781586 -0.155346 0.611968 8 7 0 1.130459 -1.609652 -0.004483 9 8 0 2.302019 -1.796814 -0.250024 10 8 0 0.204998 -2.379132 -0.134779 11 1 0 0.602906 -0.422983 1.667977 12 1 0 2.925663 0.267704 0.898157 13 1 0 2.829908 2.565073 -0.057512 14 1 0 0.704104 3.370645 -1.051421 15 1 0 -1.366175 2.078280 -0.944384 16 6 0 -2.761011 0.492902 1.134214 17 1 0 -3.063933 1.422847 0.643617 18 1 0 -3.660113 -0.103961 1.314510 19 1 0 -2.316296 0.737705 2.104015 20 6 0 -2.451863 -0.672195 -1.120323 21 1 0 -1.801142 -1.297049 -1.737356 22 1 0 -3.377275 -1.225025 -0.933824 23 1 0 -2.706505 0.234815 -1.677506 24 1 0 -1.595011 -1.282864 0.762944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508709 0.9061207 0.5860459 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.0460915341 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002558 -0.001571 -0.002761 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977505207 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932466 -0.000591707 -0.000391590 2 6 -0.001030180 0.000076792 0.000784567 3 6 0.000181222 -0.000118842 -0.000094286 4 6 0.000105828 0.000296242 0.000196818 5 6 0.000282762 -0.000265714 -0.000046751 6 6 -0.000040001 -0.000105216 -0.000068035 7 6 0.001263167 0.001308577 -0.000348982 8 7 -0.000491451 -0.001712811 -0.000359806 9 8 -0.000119478 0.000548564 -0.000314033 10 8 -0.000352072 -0.000088853 0.000790446 11 1 -0.000377464 -0.000182762 0.000283704 12 1 -0.000031723 0.000212827 0.000015760 13 1 -0.000147277 -0.000067869 0.000022198 14 1 0.000010148 -0.000032852 -0.000082655 15 1 -0.000005751 -0.000051125 0.000135470 16 6 -0.000047681 0.000400626 -0.000145280 17 1 -0.000051813 0.000031306 0.000071344 18 1 -0.000073550 -0.000043567 0.000018177 19 1 0.000097308 0.000034501 -0.000054745 20 6 -0.000443753 0.000516747 -0.000110509 21 1 0.000050047 -0.000019546 0.000049386 22 1 0.000120863 -0.000124639 -0.000042073 23 1 0.000036025 -0.000126157 -0.000167284 24 1 0.000132359 0.000105479 -0.000141842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712811 RMS 0.000416737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560274 RMS 0.000297269 Search for a local minimum. Step number 8 out of a maximum of 134 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 4 3 5 6 7 8 DE= -8.22D-05 DEPred=-5.90D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 6.0000D-01 3.8077D-01 Trust test= 1.39D+00 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00073 0.00233 0.00237 0.00362 0.00837 Eigenvalues --- 0.01533 0.01799 0.01974 0.02026 0.02108 Eigenvalues --- 0.02299 0.02401 0.03807 0.04719 0.04930 Eigenvalues --- 0.05266 0.05273 0.05340 0.05706 0.05728 Eigenvalues --- 0.05832 0.07392 0.07503 0.13138 0.15534 Eigenvalues --- 0.15989 0.15991 0.15996 0.16000 0.16001 Eigenvalues --- 0.16005 0.16036 0.16112 0.16479 0.17623 Eigenvalues --- 0.19973 0.20850 0.21184 0.22023 0.22494 Eigenvalues --- 0.23823 0.25780 0.27538 0.28393 0.29712 Eigenvalues --- 0.31262 0.33040 0.33116 0.34056 0.34103 Eigenvalues --- 0.34199 0.34314 0.34318 0.34413 0.35090 Eigenvalues --- 0.35282 0.35414 0.35520 0.35737 0.42101 Eigenvalues --- 0.43482 0.45039 0.48371 0.52019 0.95944 Eigenvalues --- 1.02239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.74878309D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77016 -0.70487 -0.06530 Iteration 1 RMS(Cart)= 0.09690336 RMS(Int)= 0.00848615 Iteration 2 RMS(Cart)= 0.00950736 RMS(Int)= 0.00017172 Iteration 3 RMS(Cart)= 0.00017304 RMS(Int)= 0.00006852 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83519 0.00080 -0.00173 -0.00205 -0.00378 2.83141 R2 2.94004 0.00035 0.00052 0.00693 0.00745 2.94749 R3 2.93035 -0.00019 -0.00116 -0.00566 -0.00683 2.92353 R4 2.06047 -0.00010 0.00020 0.00093 0.00113 2.06160 R5 2.62388 0.00036 -0.00012 0.00130 0.00114 2.62501 R6 2.83752 0.00014 -0.00149 -0.00812 -0.00963 2.82789 R7 2.64077 0.00001 -0.00013 -0.00048 -0.00064 2.64013 R8 2.04980 -0.00008 0.00021 0.00015 0.00036 2.05016 R9 2.69028 -0.00019 0.00039 0.00070 0.00111 2.69139 R10 2.05550 -0.00002 0.00003 0.00005 0.00007 2.05557 R11 2.56724 0.00007 0.00063 0.00211 0.00280 2.57004 R12 2.04975 -0.00001 -0.00003 -0.00009 -0.00011 2.04964 R13 2.80393 0.00005 -0.00168 -0.00688 -0.00854 2.79539 R14 2.04941 0.00005 0.00016 0.00001 0.00017 2.04958 R15 3.05688 0.00156 0.00935 0.04599 0.05535 3.11223 R16 2.08617 -0.00003 -0.00036 -0.00161 -0.00197 2.08420 R17 2.28951 -0.00040 -0.00122 -0.00594 -0.00716 2.28235 R18 2.28771 -0.00065 -0.00037 -0.00331 -0.00368 2.28403 R19 2.06771 -0.00004 0.00060 0.00074 0.00134 2.06905 R20 2.06762 0.00000 -0.00036 -0.00071 -0.00108 2.06655 R21 2.06855 -0.00003 0.00000 0.00005 0.00005 2.06860 R22 2.06544 0.00001 -0.00017 -0.00019 -0.00037 2.06507 R23 2.06732 0.00002 -0.00022 -0.00064 -0.00086 2.06646 R24 2.06833 0.00002 -0.00003 -0.00045 -0.00048 2.06785 A1 1.91549 -0.00015 -0.00738 -0.02217 -0.02950 1.88600 A2 1.94150 0.00034 0.00197 0.01668 0.01843 1.95993 A3 1.89964 -0.00003 0.00291 0.00334 0.00602 1.90567 A4 1.93326 0.00000 -0.00119 -0.00255 -0.00362 1.92963 A5 1.88277 -0.00006 0.00227 -0.00018 0.00210 1.88487 A6 1.88974 -0.00011 0.00171 0.00493 0.00650 1.89625 A7 2.12232 -0.00078 0.00035 0.00140 0.00180 2.12412 A8 2.10871 0.00092 -0.00042 -0.00320 -0.00358 2.10513 A9 2.04960 -0.00015 0.00080 0.00159 0.00218 2.05178 A10 2.11851 0.00022 -0.00109 -0.00349 -0.00478 2.11373 A11 2.08784 0.00000 0.00025 0.00182 0.00213 2.08997 A12 2.07650 -0.00021 0.00078 0.00137 0.00220 2.07870 A13 2.14670 -0.00014 -0.00008 -0.00058 -0.00075 2.14595 A14 2.06903 -0.00002 0.00052 0.00227 0.00284 2.07187 A15 2.06745 0.00016 -0.00044 -0.00169 -0.00209 2.06536 A16 2.07567 0.00002 0.00021 0.00056 0.00075 2.07643 A17 2.09092 0.00014 -0.00091 -0.00283 -0.00375 2.08717 A18 2.11584 -0.00016 0.00061 0.00207 0.00268 2.11853 A19 2.11132 0.00022 -0.00075 -0.00263 -0.00347 2.10785 A20 2.12298 -0.00013 0.00019 -0.00057 -0.00045 2.12253 A21 2.04872 -0.00010 0.00050 0.00289 0.00333 2.05205 A22 2.06220 -0.00016 0.00051 0.00316 0.00343 2.06563 A23 1.95598 0.00095 -0.00180 -0.00826 -0.01004 1.94594 A24 1.87442 0.00008 0.00153 0.01015 0.01145 1.88586 A25 1.89042 -0.00081 -0.00056 -0.00534 -0.00581 1.88461 A26 1.90148 0.00004 0.00325 0.01429 0.01735 1.91883 A27 1.75329 -0.00009 -0.00331 -0.01599 -0.01922 1.73407 A28 2.00939 -0.00065 -0.00189 -0.00579 -0.00773 2.00166 A29 2.03486 0.00096 -0.00116 -0.00341 -0.00461 2.03025 A30 2.23855 -0.00032 0.00296 0.00893 0.01184 2.25039 A31 1.95302 -0.00003 -0.00126 -0.00725 -0.00853 1.94449 A32 1.88623 -0.00012 -0.00166 -0.00368 -0.00535 1.88088 A33 1.95425 0.00017 0.00032 0.00281 0.00314 1.95739 A34 1.88600 0.00008 0.00154 0.00588 0.00739 1.89340 A35 1.89615 -0.00009 0.00051 0.00120 0.00172 1.89786 A36 1.88584 -0.00002 0.00066 0.00146 0.00212 1.88796 A37 1.94617 -0.00006 0.00026 -0.00081 -0.00055 1.94562 A38 1.89065 0.00020 0.00032 0.00317 0.00349 1.89414 A39 1.95155 0.00022 -0.00064 -0.00018 -0.00081 1.95074 A40 1.88701 -0.00006 0.00036 0.00130 0.00166 1.88866 A41 1.90168 -0.00010 -0.00010 -0.00076 -0.00085 1.90083 A42 1.88467 -0.00023 -0.00019 -0.00273 -0.00291 1.88176 D1 -1.04799 -0.00007 -0.02736 -0.08741 -0.11471 -1.16270 D2 2.01476 -0.00017 -0.01768 -0.09050 -0.10812 1.90664 D3 1.09769 0.00006 -0.03270 -0.09473 -0.12753 0.97016 D4 -2.12275 -0.00005 -0.02301 -0.09782 -0.12094 -2.24369 D5 -3.10480 0.00011 -0.02757 -0.07638 -0.10390 3.07449 D6 -0.04204 0.00000 -0.01788 -0.07947 -0.09731 -0.13936 D7 1.14486 0.00015 0.00170 0.00972 0.01148 1.15633 D8 -3.06385 0.00016 0.00178 0.01030 0.01215 -3.05171 D9 -0.98885 0.00016 0.00172 0.01141 0.01319 -0.97566 D10 -1.00568 -0.00018 0.00515 0.00560 0.01066 -0.99502 D11 1.06879 -0.00017 0.00523 0.00617 0.01133 1.08012 D12 -3.13939 -0.00017 0.00517 0.00728 0.01237 -3.12702 D13 -3.07106 0.00000 0.00238 0.00118 0.00358 -3.06748 D14 -0.99658 0.00001 0.00246 0.00176 0.00425 -0.99233 D15 1.07842 0.00001 0.00240 0.00287 0.00529 1.08371 D16 1.04938 -0.00002 0.00843 0.00783 0.01632 1.06570 D17 3.12382 0.00001 0.00922 0.01095 0.02025 -3.13912 D18 -1.08459 -0.00001 0.00882 0.00952 0.01840 -1.06618 D19 -3.09836 0.00003 -0.00049 -0.01071 -0.01123 -3.10959 D20 -1.02392 0.00005 0.00031 -0.00758 -0.00731 -1.03123 D21 1.05086 0.00004 -0.00010 -0.00902 -0.00915 1.04171 D22 -1.03723 -0.00011 0.00261 -0.00941 -0.00683 -1.04406 D23 1.03721 -0.00009 0.00341 -0.00628 -0.00291 1.03430 D24 3.11199 -0.00010 0.00300 -0.00772 -0.00475 3.10724 D25 3.02574 -0.00004 -0.00005 -0.03426 -0.03422 2.99152 D26 -0.08755 -0.00007 0.00263 -0.02204 -0.01938 -0.10693 D27 -0.03958 0.00001 -0.00936 -0.03106 -0.04037 -0.07994 D28 3.13032 -0.00002 -0.00669 -0.01884 -0.02552 3.10480 D29 -3.02869 0.00019 -0.00064 0.03662 0.03601 -2.99268 D30 1.03827 0.00058 0.00146 0.04957 0.05104 1.08930 D31 -0.87121 0.00019 0.00540 0.06685 0.07233 -0.79888 D32 0.03725 0.00006 0.00864 0.03366 0.04233 0.07958 D33 -2.17898 0.00045 0.01074 0.04660 0.05736 -2.12162 D34 2.19473 0.00006 0.01468 0.06389 0.07865 2.27338 D35 -0.00935 -0.00001 0.00412 0.01133 0.01543 0.00608 D36 3.13716 -0.00004 0.00453 0.01144 0.01592 -3.13010 D37 3.10412 0.00003 0.00146 -0.00081 0.00068 3.10480 D38 -0.03256 -0.00001 0.00186 -0.00070 0.00117 -0.03139 D39 0.06296 -0.00009 0.00234 0.00702 0.00930 0.07226 D40 -3.11963 0.00000 -0.00009 0.00159 0.00147 -3.11817 D41 -3.08354 -0.00005 0.00194 0.00692 0.00882 -3.07472 D42 0.01704 0.00003 -0.00049 0.00149 0.00100 0.01804 D43 -0.06281 0.00016 -0.00275 -0.00315 -0.00595 -0.06876 D44 3.05895 0.00018 -0.00700 -0.02186 -0.02883 3.03011 D45 3.12039 0.00007 -0.00025 0.00248 0.00218 3.12257 D46 -0.04103 0.00009 -0.00449 -0.01623 -0.02070 -0.06174 D47 0.01460 -0.00016 -0.00265 -0.01695 -0.01952 -0.00492 D48 2.26184 0.00028 -0.00530 -0.03107 -0.03631 2.22553 D49 -2.12931 -0.00018 -0.00787 -0.04542 -0.05333 -2.18265 D50 -3.10798 -0.00018 0.00142 0.00102 0.00250 -3.10547 D51 -0.86073 0.00026 -0.00123 -0.01309 -0.01429 -0.87502 D52 1.03129 -0.00020 -0.00380 -0.02745 -0.03131 0.99998 D53 2.45882 0.00015 0.02895 0.19402 0.22293 2.68174 D54 -0.71018 -0.00027 0.02486 0.18437 0.20920 -0.50098 D55 0.15310 0.00028 0.03020 0.20098 0.23118 0.38428 D56 -3.01589 -0.00014 0.02611 0.19133 0.21745 -2.79844 D57 -1.83891 0.00055 0.02826 0.19411 0.22240 -1.61650 D58 1.27529 0.00013 0.02417 0.18447 0.20867 1.48396 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.423109 0.001800 NO RMS Displacement 0.100010 0.001200 NO Predicted change in Energy=-1.702278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091685 -0.114300 0.067590 2 6 0 0.102530 -0.066764 1.552505 3 6 0 1.367016 -0.117211 2.125321 4 6 0 1.549557 0.105620 3.492400 5 6 0 0.473575 0.387787 4.381813 6 6 0 -0.799720 0.361106 3.904716 7 6 0 -1.064834 0.130157 2.467852 8 7 0 -2.145227 -1.106533 2.342589 9 8 0 -2.811380 -1.296538 3.331954 10 8 0 -2.196921 -1.666812 1.272885 11 1 0 -1.682319 0.949370 2.062863 12 1 0 -1.655576 0.467992 4.562304 13 1 0 0.680120 0.573623 5.430246 14 1 0 2.558166 0.067394 3.897950 15 1 0 2.235130 -0.292974 1.498835 16 6 0 0.506705 1.191499 -0.540372 17 1 0 1.593746 1.229159 -0.415000 18 1 0 0.280766 1.195461 -1.610339 19 1 0 0.070043 2.091526 -0.095907 20 6 0 0.564925 -1.361290 -0.570601 21 1 0 0.133548 -2.285541 -0.178350 22 1 0 0.388866 -1.332903 -1.649487 23 1 0 1.646943 -1.378118 -0.408251 24 1 0 -1.159777 -0.130569 -0.153963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498316 0.000000 3 C 2.522314 1.389096 0.000000 4 C 3.804124 2.426273 1.397098 0.000000 5 C 4.379969 2.889511 2.478915 1.424223 0.000000 6 C 3.930758 2.555391 2.844254 2.398829 1.360005 7 C 2.601545 1.496454 2.468281 2.808085 2.469073 8 N 3.221363 2.599570 3.655382 4.054974 3.639993 9 O 4.410272 3.629002 4.506192 4.583619 3.837979 10 O 2.880113 2.815282 3.978637 4.701474 4.584578 11 H 2.764529 2.116288 3.231089 3.633251 3.215708 12 H 4.794505 3.526442 3.926502 3.398366 2.138292 13 H 5.461410 3.972478 3.445520 2.174901 1.084624 14 H 4.661156 3.398421 2.143626 1.087761 2.163862 15 H 2.737600 2.145236 1.084896 2.145504 3.446458 16 C 1.559744 2.475221 3.091727 4.304640 4.987480 17 H 2.208722 2.788228 2.883981 4.065965 4.997210 18 H 2.160935 3.410067 4.105874 5.369872 6.049413 19 H 2.217782 2.715977 3.390356 4.359901 4.807863 20 C 1.547064 2.529266 3.075561 4.430497 5.253001 21 H 2.196702 2.814213 3.395585 4.604035 5.296922 22 H 2.159693 3.455119 4.084587 5.464023 6.272521 23 H 2.201474 2.819473 2.843805 4.174451 5.238313 24 H 1.090950 2.123563 3.402939 4.548872 4.848690 6 7 8 9 10 6 C 0.000000 7 C 1.479257 0.000000 8 N 2.530730 1.646919 0.000000 9 O 2.668823 2.415068 1.207769 0.000000 10 O 3.604324 2.436937 1.208657 2.180465 0.000000 11 H 2.125431 1.102912 2.125857 2.815932 2.780879 12 H 1.084591 2.202235 2.765145 2.441968 3.958626 13 H 2.135962 3.466598 4.509893 4.482287 5.529969 14 H 3.370714 3.895542 5.091087 5.568904 5.701692 15 H 3.927645 3.465226 4.534460 5.462118 4.645596 16 C 4.706921 3.556064 4.541493 5.674058 4.332140 17 H 5.014194 4.072676 5.199969 6.310622 5.060115 18 H 5.681499 4.424608 5.177863 6.340165 4.758626 19 H 4.444753 3.421663 4.591435 5.615320 4.597589 20 C 4.985716 3.756690 3.987042 5.160772 3.334603 21 H 4.954509 3.778108 3.596944 4.687533 2.814248 22 H 5.927189 4.605026 4.733872 5.920950 3.916382 23 H 5.254783 4.230909 4.692700 5.820003 4.205337 24 H 4.104176 2.636457 2.855939 4.029751 2.339146 11 12 13 14 15 11 H 0.000000 12 H 2.545515 0.000000 13 H 4.130565 2.493984 0.000000 14 H 4.703949 4.284562 2.476138 0.000000 15 H 4.148246 5.010141 4.315674 2.447441 0.000000 16 C 3.409880 5.588938 6.005008 5.017052 3.057692 17 H 4.117121 5.992581 5.952423 4.569611 2.528048 18 H 4.172130 6.510004 7.079266 6.066328 3.962568 19 H 3.005925 5.226142 5.763210 5.122379 3.593974 20 C 4.162257 5.884184 6.306134 5.097264 2.865912 21 H 4.334173 5.766864 6.319012 5.294460 3.346628 22 H 4.824947 6.783017 7.337730 6.118885 3.795006 23 H 4.754744 6.246693 6.231540 4.632839 2.271669 24 H 2.520642 4.779882 5.921528 5.502753 3.779353 16 17 18 19 20 16 C 0.000000 17 H 1.094895 0.000000 18 H 1.093569 1.775919 0.000000 19 H 1.094656 1.779654 1.772241 0.000000 20 C 2.553632 2.791614 2.774667 3.520254 0.000000 21 H 3.515695 3.813305 3.766914 4.378304 1.092788 22 H 2.759824 3.088665 2.530977 3.773854 1.093525 23 H 2.814344 2.607828 3.151947 3.823952 1.094260 24 H 2.162021 3.082027 2.440195 2.540381 2.159365 21 22 23 24 21 H 0.000000 22 H 1.771143 0.000000 23 H 1.779505 1.767900 0.000000 24 H 2.513401 2.465865 3.081999 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.780330 -0.417765 0.264185 2 6 0 -0.519255 0.362851 0.051400 3 6 0 -0.523360 1.596695 -0.586723 4 6 0 0.622939 2.394561 -0.622651 5 6 0 1.856420 2.005846 -0.026131 6 6 0 1.956588 0.770961 0.534796 7 6 0 0.782057 -0.125487 0.605916 8 7 0 1.209488 -1.576141 -0.046196 9 8 0 2.397450 -1.793678 -0.057559 10 8 0 0.302900 -2.290911 -0.404041 11 1 0 0.612220 -0.440906 1.649027 12 1 0 2.901168 0.391502 0.909118 13 1 0 2.706708 2.677916 -0.067843 14 1 0 0.572986 3.358720 -1.123777 15 1 0 -1.439807 1.969405 -1.031931 16 6 0 -2.676389 0.374582 1.265217 17 1 0 -3.018461 1.320608 0.832994 18 1 0 -3.552043 -0.241184 1.488724 19 1 0 -2.157806 0.584912 2.206017 20 6 0 -2.540616 -0.676533 -1.058091 21 1 0 -1.937611 -1.259163 -1.758885 22 1 0 -3.446926 -1.245197 -0.832214 23 1 0 -2.843088 0.257278 -1.541736 24 1 0 -1.534874 -1.378448 0.719170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1526256 0.8931978 0.5892426 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.5506368257 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.004778 -0.008045 -0.015592 Ang= -2.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977887521 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002613824 -0.000545166 0.000168079 2 6 -0.000386603 -0.002541041 0.001765728 3 6 0.000091944 0.001067144 -0.000464891 4 6 -0.000201517 0.000844336 0.000654391 5 6 0.000219132 -0.000528749 -0.000506759 6 6 0.000924163 -0.001110661 0.001312079 7 6 -0.000082149 -0.000139108 -0.002587431 8 7 0.000947107 0.001703635 -0.001207944 9 8 -0.000439895 0.000531201 0.000562941 10 8 -0.000085124 -0.001004609 0.001008988 11 1 -0.000788967 -0.000150531 0.000889631 12 1 -0.000312364 0.000638575 -0.000231859 13 1 -0.000561342 -0.000199819 0.000167921 14 1 0.000005658 -0.000337524 -0.000244782 15 1 -0.000074656 0.000207968 0.000439949 16 6 -0.000575429 -0.000035712 -0.000415250 17 1 -0.000637479 0.000231250 -0.000108235 18 1 0.000206267 0.000445793 -0.000516467 19 1 0.000148200 0.000197260 -0.000224118 20 6 -0.000824004 0.000772261 0.000151933 21 1 -0.000146238 0.000020050 0.000224270 22 1 0.000106172 -0.000183815 -0.000273420 23 1 0.000128022 -0.000353072 -0.000600814 24 1 -0.000274722 0.000470335 0.000036062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613824 RMS 0.000793270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917196 RMS 0.000557851 Search for a local minimum. Step number 9 out of a maximum of 134 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 8 9 DE= -3.82D-04 DEPred=-1.70D-04 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 6.4038D-01 1.9059D+00 Trust test= 2.25D+00 RLast= 6.35D-01 DXMaxT set to 6.40D-01 ITU= 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- -3.04865 0.00000 0.00233 0.00238 0.00423 Eigenvalues --- 0.01160 0.01617 0.01865 0.01993 0.02058 Eigenvalues --- 0.02106 0.02306 0.02736 0.03781 0.04654 Eigenvalues --- 0.05236 0.05287 0.05324 0.05651 0.05727 Eigenvalues --- 0.05771 0.06484 0.07458 0.08042 0.13494 Eigenvalues --- 0.15807 0.15979 0.15992 0.15996 0.15998 Eigenvalues --- 0.16001 0.16014 0.16041 0.16110 0.17149 Eigenvalues --- 0.17560 0.19972 0.20624 0.22000 0.22153 Eigenvalues --- 0.22992 0.25721 0.27391 0.28367 0.29171 Eigenvalues --- 0.30583 0.32785 0.33113 0.33977 0.34084 Eigenvalues --- 0.34175 0.34235 0.34317 0.34376 0.34987 Eigenvalues --- 0.35090 0.35413 0.35434 0.35612 0.42067 Eigenvalues --- 0.43054 0.44579 0.47213 0.51257 0.94579 Eigenvalues --- 1.02116 Eigenvalue 2 is 7.89D-07 Eigenvector: D55 D53 D57 D56 D54 1 -0.36243 -0.34916 -0.34842 -0.34072 -0.32745 D58 D3 D4 D1 D2 1 -0.32671 0.20311 0.19228 0.18204 0.17120 Use linear search instead of GDIIS. RFO step: Lambda=-3.04865773D+00 EMin=-3.04864863D+00 I= 1 Eig= -3.05D+00 Dot1= -3.16D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.16D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.89D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17079416 RMS(Int)= 0.01347490 Iteration 2 RMS(Cart)= 0.02817304 RMS(Int)= 0.00124860 Iteration 3 RMS(Cart)= 0.00020669 RMS(Int)= 0.00124391 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00124391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83141 0.00142 0.00000 0.05823 0.05823 2.88963 R2 2.94749 0.00086 0.00000 0.04811 0.04811 2.99560 R3 2.92353 -0.00032 0.00000 -0.01197 -0.01197 2.91156 R4 2.06160 0.00026 0.00000 0.03520 0.03520 2.09679 R5 2.62501 0.00022 0.00000 -0.01557 -0.01564 2.60937 R6 2.82789 0.00002 0.00000 -0.01045 -0.01087 2.81702 R7 2.64013 0.00041 0.00000 0.03847 0.03884 2.67897 R8 2.05016 -0.00035 0.00000 -0.02585 -0.02585 2.02430 R9 2.69139 -0.00032 0.00000 -0.01216 -0.01169 2.67971 R10 2.05557 -0.00007 0.00000 -0.00500 -0.00500 2.05057 R11 2.57004 -0.00070 0.00000 -0.07225 -0.07220 2.49783 R12 2.04964 0.00002 0.00000 0.00359 0.00359 2.05323 R13 2.79539 0.00061 0.00000 0.05702 0.05666 2.85205 R14 2.04958 0.00017 0.00000 0.01202 0.01202 2.06160 R15 3.11223 -0.00123 0.00000 -0.29077 -0.29077 2.82146 R16 2.08420 0.00000 0.00000 0.00309 0.00309 2.08729 R17 2.28235 0.00062 0.00000 0.08923 0.08923 2.37158 R18 2.28403 -0.00042 0.00000 0.02265 0.02265 2.30668 R19 2.06905 -0.00064 0.00000 -0.05759 -0.05759 2.01146 R20 2.06655 0.00046 0.00000 0.04576 0.04576 2.11231 R21 2.06860 0.00001 0.00000 0.00396 0.00396 2.07256 R22 2.06507 0.00012 0.00000 0.01054 0.01054 2.07561 R23 2.06646 0.00025 0.00000 0.02249 0.02249 2.08896 R24 2.06785 0.00004 0.00000 0.00212 0.00212 2.06997 A1 1.88600 0.00075 0.00000 0.09369 0.09374 1.97973 A2 1.95993 0.00035 0.00000 0.00039 -0.00196 1.95797 A3 1.90567 -0.00056 0.00000 -0.05511 -0.05386 1.85181 A4 1.92963 -0.00003 0.00000 -0.00026 -0.00231 1.92732 A5 1.88487 -0.00049 0.00000 -0.04550 -0.04419 1.84068 A6 1.89625 -0.00006 0.00000 0.00370 0.00308 1.89933 A7 2.12412 0.00121 0.00000 0.20187 0.20132 2.32544 A8 2.10513 -0.00102 0.00000 -0.19910 -0.19804 1.90709 A9 2.05178 -0.00021 0.00000 -0.00528 -0.00635 2.04543 A10 2.11373 0.00011 0.00000 -0.01052 -0.01113 2.10260 A11 2.08997 0.00028 0.00000 0.02853 0.02871 2.11868 A12 2.07870 -0.00038 0.00000 -0.01703 -0.01692 2.06177 A13 2.14595 0.00002 0.00000 0.01675 0.01669 2.16264 A14 2.07187 -0.00031 0.00000 -0.03127 -0.03130 2.04057 A15 2.06536 0.00030 0.00000 0.01460 0.01458 2.07994 A16 2.07643 -0.00001 0.00000 -0.00328 -0.00358 2.07285 A17 2.08717 0.00058 0.00000 0.04610 0.04617 2.13334 A18 2.11853 -0.00057 0.00000 -0.04192 -0.04188 2.07664 A19 2.10785 0.00029 0.00000 0.00551 0.00448 2.11234 A20 2.12253 0.00018 0.00000 0.03295 0.03338 2.15591 A21 2.05205 -0.00046 0.00000 -0.03779 -0.03736 2.01469 A22 2.06563 -0.00013 0.00000 0.00311 0.00399 2.06962 A23 1.94594 0.00190 0.00000 0.09710 0.09770 2.04364 A24 1.88586 0.00017 0.00000 0.00964 0.00931 1.89518 A25 1.88461 -0.00181 0.00000 -0.10234 -0.10328 1.78133 A26 1.91883 0.00014 0.00000 0.00992 0.00943 1.92826 A27 1.73407 -0.00028 0.00000 -0.02051 -0.02237 1.71170 A28 2.00166 -0.00147 0.00000 -0.08253 -0.08361 1.91805 A29 2.03025 0.00192 0.00000 0.09600 0.09492 2.12517 A30 2.25039 -0.00043 0.00000 -0.01007 -0.01115 2.23924 A31 1.94449 0.00014 0.00000 0.01857 0.01803 1.96252 A32 1.88088 0.00068 0.00000 0.08344 0.08240 1.96328 A33 1.95739 0.00029 0.00000 0.01203 0.01159 1.96898 A34 1.89340 -0.00039 0.00000 -0.04946 -0.05049 1.84290 A35 1.89786 -0.00031 0.00000 -0.02365 -0.02360 1.87427 A36 1.88796 -0.00045 0.00000 -0.04443 -0.04529 1.84267 A37 1.94562 -0.00053 0.00000 -0.04954 -0.04926 1.89637 A38 1.89414 0.00022 0.00000 0.00073 0.00029 1.89443 A39 1.95074 0.00093 0.00000 0.07352 0.07371 2.02445 A40 1.88866 0.00003 0.00000 0.00901 0.00862 1.89728 A41 1.90083 -0.00013 0.00000 -0.00250 -0.00174 1.89909 A42 1.88176 -0.00055 0.00000 -0.03257 -0.03301 1.84875 D1 -1.16270 -0.00011 0.00000 -0.00395 -0.00415 -1.16685 D2 1.90664 -0.00060 0.00000 -0.04643 -0.04815 1.85849 D3 0.97016 0.00060 0.00000 0.06061 0.06175 1.03190 D4 -2.24369 0.00011 0.00000 0.01813 0.01774 -2.22594 D5 3.07449 0.00037 0.00000 0.02794 0.02929 3.10377 D6 -0.13936 -0.00013 0.00000 -0.01454 -0.01472 -0.15407 D7 1.15633 0.00040 0.00000 0.02581 0.02629 1.18262 D8 -3.05171 0.00043 0.00000 0.02832 0.02913 -3.02258 D9 -0.97566 0.00049 0.00000 0.03434 0.03533 -0.94033 D10 -0.99502 -0.00052 0.00000 -0.03657 -0.03730 -1.03232 D11 1.08012 -0.00049 0.00000 -0.03406 -0.03446 1.04566 D12 -3.12702 -0.00043 0.00000 -0.02804 -0.02825 3.12791 D13 -3.06748 -0.00013 0.00000 -0.01334 -0.01393 -3.08141 D14 -0.99233 -0.00010 0.00000 -0.01082 -0.01109 -1.00342 D15 1.08371 -0.00004 0.00000 -0.00481 -0.00489 1.07882 D16 1.06570 -0.00056 0.00000 -0.05781 -0.05780 1.00790 D17 -3.13912 -0.00070 0.00000 -0.07609 -0.07577 3.06829 D18 -1.06618 -0.00068 0.00000 -0.07158 -0.07095 -1.13713 D19 -3.10959 0.00061 0.00000 0.06193 0.06129 -3.04831 D20 -1.03123 0.00047 0.00000 0.04366 0.04331 -0.98792 D21 1.04171 0.00050 0.00000 0.04817 0.04813 1.08984 D22 -1.04406 -0.00004 0.00000 0.00860 0.00833 -1.03573 D23 1.03430 -0.00018 0.00000 -0.00967 -0.00965 1.02466 D24 3.10724 -0.00015 0.00000 -0.00516 -0.00483 3.10242 D25 2.99152 0.00011 0.00000 0.01679 0.01198 3.00350 D26 -0.10693 -0.00017 0.00000 -0.00965 -0.01335 -0.12027 D27 -0.07994 0.00062 0.00000 0.06610 0.06526 -0.01468 D28 3.10480 0.00034 0.00000 0.03966 0.03994 -3.13845 D29 -2.99268 -0.00007 0.00000 -0.02703 -0.03205 -3.02473 D30 1.08930 0.00084 0.00000 0.02463 0.02077 1.11008 D31 -0.79888 0.00018 0.00000 -0.00220 -0.00709 -0.80598 D32 0.07958 -0.00049 0.00000 -0.05894 -0.05787 0.02171 D33 -2.12162 0.00042 0.00000 -0.00728 -0.00504 -2.12666 D34 2.27338 -0.00024 0.00000 -0.03410 -0.03291 2.24047 D35 0.00608 -0.00023 0.00000 -0.02385 -0.02454 -0.01846 D36 -3.13010 -0.00042 0.00000 -0.04083 -0.04016 3.11292 D37 3.10480 0.00007 0.00000 0.00353 0.00108 3.10588 D38 -0.03139 -0.00013 0.00000 -0.01345 -0.01454 -0.04593 D39 0.07226 -0.00034 0.00000 -0.02755 -0.02702 0.04525 D40 -3.11817 -0.00008 0.00000 -0.00813 -0.00712 -3.12529 D41 -3.07472 -0.00015 0.00000 -0.01076 -0.01120 -3.08592 D42 0.01804 0.00011 0.00000 0.00866 0.00869 0.02673 D43 -0.06876 0.00046 0.00000 0.03239 0.03261 -0.03616 D44 3.03011 0.00064 0.00000 0.05050 0.05014 3.08026 D45 3.12257 0.00016 0.00000 0.01003 0.01085 3.13342 D46 -0.06174 0.00034 0.00000 0.02814 0.02839 -0.03335 D47 -0.00492 -0.00007 0.00000 0.01049 0.00925 0.00432 D48 2.22553 0.00080 0.00000 0.05402 0.05290 2.27843 D49 -2.18265 -0.00033 0.00000 -0.01455 -0.01602 -2.19867 D50 -3.10547 -0.00026 0.00000 -0.00855 -0.00855 -3.11403 D51 -0.87502 0.00061 0.00000 0.03498 0.03510 -0.83992 D52 0.99998 -0.00052 0.00000 -0.03358 -0.03382 0.96617 D53 2.68174 0.00001 0.00000 -0.01482 -0.01626 2.66548 D54 -0.50098 0.00032 0.00000 0.06396 0.06249 -0.43848 D55 0.38428 0.00017 0.00000 -0.01167 -0.00883 0.37545 D56 -2.79844 0.00048 0.00000 0.06711 0.06993 -2.72851 D57 -1.61650 0.00073 0.00000 0.02005 0.01869 -1.59781 D58 1.48396 0.00104 0.00000 0.09884 0.09744 1.58140 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.598508 0.001800 NO RMS Displacement 0.183046 0.001200 NO Predicted change in Energy=-5.507294D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037694 -0.116221 0.096304 2 6 0 0.313663 -0.103631 1.584464 3 6 0 1.509824 -0.119013 2.274121 4 6 0 1.531919 0.067478 3.679276 5 6 0 0.374348 0.299272 4.464856 6 6 0 -0.807440 0.295322 3.872818 7 6 0 -0.929958 0.095786 2.381852 8 7 0 -1.972064 -0.969832 2.294250 9 8 0 -2.651345 -0.990676 3.349303 10 8 0 -2.060607 -1.703693 1.322870 11 1 0 -1.510852 0.918494 1.928267 12 1 0 -1.750485 0.409530 4.409284 13 1 0 0.424455 0.453447 5.539215 14 1 0 2.500313 0.017355 4.166279 15 1 0 2.444070 -0.254680 1.767881 16 6 0 0.401193 1.202455 -0.666156 17 1 0 1.459011 1.300997 -0.731717 18 1 0 0.030987 1.230000 -1.720496 19 1 0 0.015652 2.114573 -0.194711 20 6 0 0.515911 -1.362001 -0.621615 21 1 0 0.117036 -2.258341 -0.127766 22 1 0 0.164811 -1.348793 -1.669722 23 1 0 1.607229 -1.442174 -0.671200 24 1 0 -1.145782 -0.134515 0.041893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529127 0.000000 3 C 2.671648 1.380820 0.000000 4 C 3.916008 2.429334 1.417649 0.000000 5 C 4.407569 2.909067 2.502716 1.418039 0.000000 6 C 3.876072 2.579263 2.845560 2.358383 1.321797 7 C 2.462684 1.490701 2.451587 2.782975 2.466075 8 N 3.049821 2.545319 3.584388 3.907967 3.439157 9 O 4.263549 3.562693 4.385332 4.327617 3.473218 10 O 2.848983 2.875028 4.020455 4.647143 4.451174 11 H 2.568446 2.119386 3.212556 3.612301 3.220513 12 H 4.670317 3.536050 3.932924 3.379954 2.128417 13 H 5.492120 3.995331 3.488062 2.198823 1.086521 14 H 4.798335 3.385535 2.140076 1.085114 2.165261 15 H 2.995412 2.143616 1.071215 2.142251 3.444458 16 C 1.585205 2.603616 3.408896 4.631360 5.209966 17 H 2.221317 2.941002 3.324767 4.580802 5.402251 18 H 2.262254 3.575086 4.468083 5.723792 6.264402 19 H 2.250328 2.859144 3.649190 4.636533 5.013536 20 C 1.540731 2.547780 3.304266 4.644712 5.352762 21 H 2.159358 2.759197 3.505088 4.680267 5.263058 22 H 2.163120 3.487450 4.344573 5.699701 6.355555 23 H 2.247884 2.924556 3.230350 4.605580 5.561628 24 H 1.109575 2.123785 3.469197 4.521221 4.696975 6 7 8 9 10 6 C 0.000000 7 C 1.509240 0.000000 8 N 2.334275 1.493050 0.000000 9 O 2.308213 2.253782 1.254988 0.000000 10 O 3.474006 2.374433 1.220644 2.227957 0.000000 11 H 2.159725 1.104548 1.977988 2.639129 2.746744 12 H 1.090951 2.209565 2.534779 1.973749 3.753377 13 H 2.078328 3.454171 4.277712 4.042494 5.348490 14 H 3.332359 3.867440 4.947846 5.312548 5.643489 15 H 3.912235 3.447297 4.504525 5.385708 4.752871 16 C 4.783928 3.505286 4.372091 5.500157 4.296786 17 H 5.229715 4.105365 5.107388 6.229086 5.063318 18 H 5.732517 4.363384 4.996965 6.150542 4.716290 19 H 4.531219 3.407104 4.433902 5.414377 4.603591 20 C 4.969699 3.638199 3.853061 5.092895 3.245954 21 H 4.835341 3.596706 3.448298 4.621788 2.674717 22 H 5.862434 4.438533 4.519172 5.766246 3.746204 23 H 5.431171 4.257202 4.672081 5.873989 4.183029 24 H 3.869783 2.361149 2.540395 3.733455 2.222639 11 12 13 14 15 11 H 0.000000 12 H 2.543996 0.000000 13 H 4.123182 2.451334 0.000000 14 H 4.680833 4.275762 2.526721 0.000000 15 H 4.128373 5.001248 4.336272 2.414432 0.000000 16 C 3.235363 5.569429 6.250455 5.400296 3.495873 17 H 4.005234 6.125803 6.411960 5.169373 3.104587 18 H 3.973383 6.435916 7.311721 6.497861 4.493998 19 H 2.875387 5.217583 5.983675 5.439678 3.919482 20 C 3.976219 5.795241 6.423398 5.363246 3.263993 21 H 4.119414 5.584801 6.289911 5.412728 3.608770 22 H 4.570991 6.611684 7.435338 6.432716 4.267226 23 H 4.695999 6.365090 6.600121 5.131182 2.838937 24 H 2.191006 4.442494 5.747338 5.507053 3.985036 16 17 18 19 20 16 C 0.000000 17 H 1.064419 0.000000 18 H 1.117785 1.738383 0.000000 19 H 1.096750 1.741713 1.763725 0.000000 20 C 2.567407 2.827210 2.856774 3.538230 0.000000 21 H 3.513932 3.851563 3.835715 4.374601 1.098368 22 H 2.751706 3.094542 2.582762 3.767334 1.105429 23 H 2.906649 2.747838 3.275068 3.925634 1.095382 24 H 2.163782 3.073128 2.520457 2.542303 2.169836 21 22 23 24 21 H 0.000000 22 H 1.790861 0.000000 23 H 1.783851 1.756796 0.000000 24 H 2.476718 2.474218 3.130103 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.813224 -0.134630 0.212353 2 6 0 -0.479128 0.566533 -0.046083 3 6 0 -0.144198 1.796626 -0.576512 4 6 0 1.197584 2.252907 -0.542512 5 6 0 2.266788 1.523482 0.036778 6 6 0 2.022089 0.323868 0.534972 7 6 0 0.625593 -0.248497 0.534871 8 7 0 0.845254 -1.607095 -0.044060 9 8 0 2.046450 -1.942223 0.096697 10 8 0 -0.052102 -2.222722 -0.596985 11 1 0 0.335240 -0.559342 1.554232 12 1 0 2.794856 -0.326252 0.947705 13 1 0 3.283382 1.906215 0.060873 14 1 0 1.400784 3.215625 -1.000066 15 1 0 -0.885132 2.438451 -1.008461 16 6 0 -2.688783 0.568932 1.330955 17 1 0 -3.043868 1.525349 1.027359 18 1 0 -3.601286 -0.020840 1.593540 19 1 0 -2.144905 0.705303 2.273536 20 6 0 -2.634639 -0.316177 -1.078450 21 1 0 -2.035367 -0.889618 -1.798485 22 1 0 -3.546154 -0.893025 -0.836875 23 1 0 -2.980577 0.604439 -1.560793 24 1 0 -1.561023 -1.135345 0.619933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2108613 0.8781728 0.6024970 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 716.5719546339 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996480 -0.018770 0.010016 0.081084 Ang= -9.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.946478054 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0093 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 0.013373705 0.008057507 -0.010745075 2 6 -0.020449193 0.010986147 -0.016080913 3 6 -0.007349425 -0.000025694 0.003371481 4 6 0.002788105 -0.004298477 -0.008297411 5 6 0.032851633 0.000927330 0.019391318 6 6 -0.033284877 0.018919118 -0.019577732 7 6 0.006466569 0.020358976 0.023569538 8 7 -0.028931520 -0.036600353 0.025966834 9 8 -0.008324426 -0.024637852 -0.046330606 10 8 -0.004512781 0.009401608 0.015221827 11 1 0.008580457 0.008598574 0.002849626 12 1 0.012597889 0.005064799 -0.000361468 13 1 0.006044115 -0.000939991 -0.000976087 14 1 0.001582128 0.001426862 0.001644903 15 1 0.008246500 -0.001048964 -0.006466281 16 6 -0.019549500 0.001726049 -0.002061625 17 1 0.022182221 -0.000920542 0.002215426 18 1 -0.000271174 -0.009051639 0.015023255 19 1 -0.000871135 -0.002023446 0.002685127 20 6 -0.007329354 -0.007529010 -0.006105038 21 1 0.002772423 0.000006779 -0.004977013 22 1 0.000083031 -0.001132216 0.007209567 23 1 0.000183743 0.004916417 0.004918104 24 1 0.013120866 -0.002181981 -0.002087756 ------------------------------------------------------------------- Cartesian Forces: Max 0.046330606 RMS 0.013851983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066449409 RMS 0.014011454 Search for a local minimum. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94440. Iteration 1 RMS(Cart)= 0.16766123 RMS(Int)= 0.01124370 Iteration 2 RMS(Cart)= 0.01832511 RMS(Int)= 0.00010172 Iteration 3 RMS(Cart)= 0.00009487 RMS(Int)= 0.00006503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88963 -0.01129 -0.05499 0.00000 -0.05499 2.83464 R2 2.99560 -0.01671 -0.04544 0.00000 -0.04544 2.95016 R3 2.91156 0.00098 0.01130 0.00000 0.01130 2.92286 R4 2.09679 -0.01296 -0.03324 0.00000 -0.03324 2.06355 R5 2.60937 -0.00211 0.01477 0.00000 0.01477 2.62414 R6 2.81702 0.02040 0.01027 0.00000 0.01029 2.82730 R7 2.67897 -0.01112 -0.03668 0.00000 -0.03670 2.64227 R8 2.02430 0.01038 0.02442 0.00000 0.02442 2.04872 R9 2.67971 -0.00256 0.01104 0.00000 0.01101 2.69072 R10 2.05057 0.00209 0.00472 0.00000 0.00472 2.05529 R11 2.49783 0.04456 0.06819 0.00000 0.06819 2.56602 R12 2.05323 -0.00082 -0.00339 0.00000 -0.00339 2.04984 R13 2.85205 0.00729 -0.05351 0.00000 -0.05349 2.79856 R14 2.06160 -0.01054 -0.01135 0.00000 -0.01135 2.05025 R15 2.82146 0.06645 0.27460 0.00000 0.27460 3.09606 R16 2.08729 0.00072 -0.00292 0.00000 -0.00292 2.08437 R17 2.37158 -0.03404 -0.08427 0.00000 -0.08427 2.28731 R18 2.30668 -0.01744 -0.02139 0.00000 -0.02139 2.28529 R19 2.01146 0.02183 0.05439 0.00000 0.05439 2.06585 R20 2.11231 -0.01431 -0.04322 0.00000 -0.04322 2.06909 R21 2.07256 -0.00022 -0.00374 0.00000 -0.00374 2.06882 R22 2.07561 -0.00325 -0.00996 0.00000 -0.00996 2.06566 R23 2.08896 -0.00687 -0.02124 0.00000 -0.02124 2.06771 R24 2.06997 -0.00040 -0.00200 0.00000 -0.00200 2.06797 A1 1.97973 -0.01040 -0.08852 0.00000 -0.08853 1.89120 A2 1.95797 0.00261 0.00185 0.00000 0.00197 1.95994 A3 1.85181 0.00393 0.05086 0.00000 0.05080 1.90261 A4 1.92732 0.00496 0.00219 0.00000 0.00229 1.92961 A5 1.84068 0.00219 0.04173 0.00000 0.04166 1.88235 A6 1.89933 -0.00324 -0.00291 0.00000 -0.00288 1.89645 A7 2.32544 -0.04574 -0.19013 0.00000 -0.19012 2.13532 A8 1.90709 0.03713 0.18703 0.00000 0.18699 2.09408 A9 2.04543 0.00857 0.00600 0.00000 0.00606 2.05149 A10 2.10260 0.00795 0.01051 0.00000 0.01054 2.11314 A11 2.11868 -0.00572 -0.02712 0.00000 -0.02713 2.09155 A12 2.06177 -0.00228 0.01598 0.00000 0.01598 2.07775 A13 2.16264 -0.00150 -0.01576 0.00000 -0.01576 2.14687 A14 2.04057 0.00179 0.02956 0.00000 0.02956 2.07013 A15 2.07994 -0.00027 -0.01377 0.00000 -0.01377 2.06617 A16 2.07285 0.00081 0.00338 0.00000 0.00339 2.07624 A17 2.13334 -0.00671 -0.04360 0.00000 -0.04361 2.08973 A18 2.07664 0.00586 0.03956 0.00000 0.03955 2.11620 A19 2.11234 -0.00276 -0.00423 0.00000 -0.00418 2.10816 A20 2.15591 -0.00534 -0.03152 0.00000 -0.03155 2.12436 A21 2.01469 0.00808 0.03528 0.00000 0.03526 2.04995 A22 2.06962 -0.01329 -0.00377 0.00000 -0.00383 2.06580 A23 2.04364 -0.02899 -0.09227 0.00000 -0.09231 1.95134 A24 1.89518 0.00314 -0.00880 0.00000 -0.00878 1.88640 A25 1.78133 0.04287 0.09753 0.00000 0.09759 1.87892 A26 1.92826 -0.00456 -0.00890 0.00000 -0.00887 1.91938 A27 1.71170 0.00443 0.02112 0.00000 0.02123 1.73293 A28 1.91805 0.05923 0.07896 0.00000 0.07902 1.99707 A29 2.12517 -0.02302 -0.08964 0.00000 -0.08959 2.03559 A30 2.23924 -0.03587 0.01053 0.00000 0.01059 2.24983 A31 1.96252 -0.00255 -0.01703 0.00000 -0.01700 1.94552 A32 1.96328 -0.01290 -0.07782 0.00000 -0.07777 1.88552 A33 1.96898 -0.00138 -0.01095 0.00000 -0.01092 1.95806 A34 1.84290 0.00826 0.04769 0.00000 0.04774 1.89065 A35 1.87427 0.00300 0.02229 0.00000 0.02229 1.89655 A36 1.84267 0.00723 0.04277 0.00000 0.04282 1.88549 A37 1.89637 0.00832 0.04652 0.00000 0.04650 1.94287 A38 1.89443 0.00069 -0.00027 0.00000 -0.00025 1.89418 A39 2.02445 -0.01110 -0.06961 0.00000 -0.06962 1.95483 A40 1.89728 -0.00334 -0.00814 0.00000 -0.00812 1.88916 A41 1.89909 0.00060 0.00164 0.00000 0.00160 1.90069 A42 1.84875 0.00482 0.03118 0.00000 0.03120 1.87995 D1 -1.16685 -0.00131 0.00392 0.00000 0.00391 -1.16294 D2 1.85849 0.00024 0.04548 0.00000 0.04559 1.90408 D3 1.03190 -0.00089 -0.05831 0.00000 -0.05839 0.97351 D4 -2.22594 0.00066 -0.01676 0.00000 -0.01672 -2.24266 D5 3.10377 -0.00093 -0.02766 0.00000 -0.02775 3.07602 D6 -0.15407 0.00062 0.01390 0.00000 0.01393 -0.14015 D7 1.18262 -0.00009 -0.02483 0.00000 -0.02486 1.15777 D8 -3.02258 -0.00028 -0.02751 0.00000 -0.02756 -3.05013 D9 -0.94033 -0.00110 -0.03337 0.00000 -0.03342 -0.97375 D10 -1.03232 0.00055 0.03522 0.00000 0.03526 -0.99706 D11 1.04566 0.00036 0.03254 0.00000 0.03256 1.07823 D12 3.12791 -0.00046 0.02668 0.00000 0.02670 -3.12858 D13 -3.08141 0.00064 0.01315 0.00000 0.01319 -3.06822 D14 -1.00342 0.00045 0.01047 0.00000 0.01049 -0.99294 D15 1.07882 -0.00038 0.00461 0.00000 0.00462 1.08344 D16 1.00790 0.00358 0.05458 0.00000 0.05459 1.06249 D17 3.06829 0.00463 0.07156 0.00000 0.07155 3.13984 D18 -1.13713 0.00409 0.06701 0.00000 0.06698 -1.07016 D19 -3.04831 -0.00428 -0.05788 0.00000 -0.05785 -3.10615 D20 -0.98792 -0.00322 -0.04090 0.00000 -0.04088 -1.02880 D21 1.08984 -0.00376 -0.04546 0.00000 -0.04546 1.04439 D22 -1.03573 -0.00076 -0.00786 0.00000 -0.00785 -1.04358 D23 1.02466 0.00030 0.00911 0.00000 0.00911 1.03377 D24 3.10242 -0.00024 0.00456 0.00000 0.00454 3.10696 D25 3.00350 -0.00399 -0.01132 0.00000 -0.01105 2.99245 D26 -0.12027 -0.00021 0.01261 0.00000 0.01282 -0.10745 D27 -0.01468 -0.00670 -0.06164 0.00000 -0.06161 -0.07629 D28 -3.13845 -0.00292 -0.03771 0.00000 -0.03774 3.10699 D29 -3.02473 0.01182 0.03027 0.00000 0.03052 -2.99421 D30 1.11008 -0.01085 -0.01962 0.00000 -0.01943 1.09064 D31 -0.80598 -0.00277 0.00670 0.00000 0.00694 -0.79904 D32 0.02171 0.00856 0.05465 0.00000 0.05461 0.07633 D33 -2.12666 -0.01410 0.00476 0.00000 0.00466 -2.12200 D34 2.24047 -0.00602 0.03108 0.00000 0.03103 2.27150 D35 -0.01846 0.00048 0.02318 0.00000 0.02323 0.00477 D36 3.11292 0.00303 0.03793 0.00000 0.03790 -3.13237 D37 3.10588 -0.00321 -0.00102 0.00000 -0.00089 3.10499 D38 -0.04593 -0.00066 0.01373 0.00000 0.01379 -0.03214 D39 0.04525 0.00346 0.02551 0.00000 0.02549 0.07073 D40 -3.12529 0.00166 0.00673 0.00000 0.00667 -3.11862 D41 -3.08592 0.00084 0.01058 0.00000 0.01061 -3.07531 D42 0.02673 -0.00095 -0.00821 0.00000 -0.00821 0.01852 D43 -0.03616 -0.00098 -0.03079 0.00000 -0.03081 -0.06697 D44 3.08026 -0.00166 -0.04736 0.00000 -0.04734 3.03291 D45 3.13342 0.00097 -0.01025 0.00000 -0.01029 3.12313 D46 -0.03335 0.00028 -0.02681 0.00000 -0.02682 -0.06017 D47 0.00432 -0.00496 -0.00873 0.00000 -0.00867 -0.00434 D48 2.27843 -0.01583 -0.04996 0.00000 -0.04991 2.22853 D49 -2.19867 0.00635 0.01513 0.00000 0.01521 -2.18346 D50 -3.11403 -0.00415 0.00808 0.00000 0.00807 -3.10595 D51 -0.83992 -0.01503 -0.03315 0.00000 -0.03317 -0.87308 D52 0.96617 0.00715 0.03194 0.00000 0.03195 0.99812 D53 2.66548 0.00719 0.01536 0.00000 0.01543 2.68092 D54 -0.43848 -0.00090 -0.05902 0.00000 -0.05894 -0.49743 D55 0.37545 0.00905 0.00834 0.00000 0.00819 0.38365 D56 -2.72851 0.00097 -0.06604 0.00000 -0.06618 -2.79470 D57 -1.59781 0.00204 -0.01765 0.00000 -0.01758 -1.61539 D58 1.58140 -0.00604 -0.09203 0.00000 -0.09196 1.48945 Item Value Threshold Converged? Maximum Force 0.066449 0.000450 NO RMS Force 0.014011 0.000300 NO Maximum Displacement 0.562907 0.001800 NO RMS Displacement 0.172871 0.001200 NO Predicted change in Energy=-3.671068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088943 -0.114407 0.068893 2 6 0 0.113959 -0.068905 1.554439 3 6 0 1.375013 -0.117127 2.133862 4 6 0 1.548850 0.103920 3.503519 5 6 0 0.468061 0.383144 4.387444 6 6 0 -0.800448 0.357453 3.903640 7 6 0 -1.057965 0.128061 2.463420 8 7 0 -2.136244 -1.099342 2.340792 9 8 0 -2.803579 -1.280378 3.334243 10 8 0 -2.189036 -1.670134 1.275958 11 1 0 -1.673651 0.947351 2.055609 12 1 0 -1.661564 0.464605 4.554870 13 1 0 0.666042 0.567387 5.437918 14 1 0 2.555418 0.065197 3.913672 15 1 0 2.247243 -0.290619 1.513810 16 6 0 0.501683 1.192294 -0.548286 17 1 0 1.588102 1.233336 -0.433839 18 1 0 0.267736 1.197771 -1.617901 19 1 0 0.068098 2.093033 -0.101967 20 6 0 0.561961 -1.361351 -0.574360 21 1 0 0.131687 -2.284103 -0.176546 22 1 0 0.376034 -1.333639 -1.652279 23 1 0 1.645688 -1.381856 -0.423840 24 1 0 -1.159949 -0.130553 -0.143518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500029 0.000000 3 C 2.531259 1.388637 0.000000 4 C 3.811390 2.426458 1.398228 0.000000 5 C 4.382658 2.890615 2.480215 1.423866 0.000000 6 C 3.928635 2.556691 2.844287 2.396576 1.357882 7 C 2.594523 1.496145 2.467410 2.806756 2.468946 8 N 3.212952 2.596838 3.651916 4.047183 3.628905 9 O 4.403549 3.625934 4.500522 4.570402 3.818398 10 O 2.878833 2.818736 3.981240 4.699051 4.577931 11 H 2.754210 2.116483 3.230107 3.632125 3.216009 12 H 4.788777 3.526997 3.926894 3.397381 2.137749 13 H 5.464547 3.973798 3.447895 2.176246 1.084729 14 H 4.669821 3.397748 2.143437 1.087614 2.163934 15 H 2.752563 2.145159 1.084135 2.145310 3.446334 16 C 1.561159 2.482419 3.109856 4.324146 5.001728 17 H 2.209442 2.796816 2.908994 4.096329 5.022160 18 H 2.166635 3.419336 4.126833 5.391355 6.063656 19 H 2.219605 2.723923 3.404668 4.375926 4.820633 20 C 1.546712 2.530396 3.089274 4.444105 5.260378 21 H 2.194652 2.811357 3.402886 4.610194 5.296920 22 H 2.159899 3.457061 4.100332 5.479446 6.279655 23 H 2.204123 2.825530 2.866120 4.200126 5.258373 24 H 1.091985 2.123605 3.407737 4.549005 4.841892 6 7 8 9 10 6 C 0.000000 7 C 1.480935 0.000000 8 N 2.519741 1.638365 0.000000 9 O 2.649384 2.406075 1.210394 0.000000 10 O 3.597776 2.433699 1.209323 2.183142 0.000000 11 H 2.127364 1.103002 2.117610 2.806139 2.779335 12 H 1.084944 2.202671 2.751979 2.416422 3.947987 13 H 2.132762 3.465956 4.496997 4.458470 5.520858 14 H 3.368583 3.894063 5.083483 5.555642 5.699013 15 H 3.926793 3.464312 4.533530 5.459341 4.651904 16 C 4.712976 3.554640 4.533986 5.666824 4.331435 17 H 5.028525 4.076446 5.197184 6.309046 5.061651 18 H 5.686349 4.422550 5.169826 6.332293 4.757629 19 H 4.451010 3.422038 4.584479 5.606600 4.599430 20 C 4.986274 3.751082 3.980838 5.158545 3.329716 21 H 4.949203 3.768717 3.589452 4.684964 2.805794 22 H 5.925549 4.596944 4.723458 5.914235 3.907350 23 H 5.266485 4.233894 4.693189 5.824900 4.204465 24 H 4.092295 2.621718 2.839630 4.014777 2.333290 11 12 13 14 15 11 H 0.000000 12 H 2.545485 0.000000 13 H 4.130199 2.491604 0.000000 14 H 4.702725 4.284111 2.478964 0.000000 15 H 4.147231 5.009709 4.316826 2.445591 0.000000 16 C 3.401815 5.590293 6.020976 5.039568 3.081923 17 H 4.113171 6.003207 5.980904 4.604466 2.559344 18 H 4.162496 6.508674 7.095112 6.092169 3.992664 19 H 3.000235 5.227775 5.777149 5.140451 3.611261 20 C 4.152686 5.881087 6.314930 5.113839 2.889135 21 H 4.322506 5.758251 6.319710 5.303166 3.362568 22 H 4.811711 6.776001 7.346352 6.138914 3.822752 23 H 4.752987 6.255789 6.254555 4.662144 2.303727 24 H 2.502384 4.762424 5.913864 5.504822 3.792270 16 17 18 19 20 16 C 0.000000 17 H 1.093201 0.000000 18 H 1.094915 1.773875 0.000000 19 H 1.094773 1.777535 1.771837 0.000000 20 C 2.554489 2.793763 2.779325 3.521338 0.000000 21 H 3.515740 3.815720 3.770870 4.378233 1.093098 22 H 2.759516 3.089185 2.533959 3.773642 1.094187 23 H 2.819660 2.615845 3.158956 3.829784 1.094323 24 H 2.162125 3.081600 2.444695 2.540504 2.159967 21 22 23 24 21 H 0.000000 22 H 1.772251 0.000000 23 H 1.779721 1.767316 0.000000 24 H 2.511412 2.466378 3.084791 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.784540 -0.399275 0.261373 2 6 0 -0.517827 0.374645 0.045563 3 6 0 -0.500997 1.610660 -0.587127 4 6 0 0.659870 2.389389 -0.618913 5 6 0 1.885901 1.978733 -0.022587 6 6 0 1.964298 0.743241 0.535315 7 6 0 0.773876 -0.135146 0.602399 8 7 0 1.186940 -1.582148 -0.045521 9 8 0 2.376075 -1.807983 -0.048578 10 8 0 0.278530 -2.289726 -0.415099 11 1 0 0.596719 -0.450675 1.644355 12 1 0 2.900848 0.346099 0.912485 13 1 0 2.748864 2.634859 -0.060433 14 1 0 0.625665 3.355105 -1.118040 15 1 0 -1.409087 2.001085 -1.032424 16 6 0 -2.677901 0.390841 1.268766 17 1 0 -3.019431 1.338056 0.843057 18 1 0 -3.556791 -0.221692 1.495025 19 1 0 -2.157261 0.597004 2.209488 20 6 0 -2.549062 -0.653506 -1.058927 21 1 0 -1.947436 -1.237286 -1.760433 22 1 0 -3.456630 -1.220813 -0.831491 23 1 0 -2.852381 0.279728 -1.543296 24 1 0 -1.540216 -1.362255 0.714591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1548700 0.8923908 0.5897080 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.6865655140 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000943 0.000559 0.005366 Ang= -0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996924 0.017823 -0.009481 -0.075731 Ang= 8.99 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.977970437 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003300883 0.000024773 -0.000137227 2 6 -0.001593621 -0.001741159 0.000594517 3 6 -0.000250649 0.001045343 -0.000350513 4 6 -0.000026369 0.000531717 -0.000016058 5 6 0.001696274 -0.000269260 0.000359766 6 6 -0.001107375 -0.000470226 0.000139330 7 6 -0.000140235 0.000314687 -0.001155619 8 7 -0.000343601 0.000047909 0.000751487 9 8 0.000070540 0.000126830 -0.002311101 10 8 -0.000355197 -0.000535211 0.001901254 11 1 -0.000302732 0.000263656 0.000949264 12 1 0.000122697 0.000577246 -0.000324146 13 1 -0.000209064 -0.000256997 0.000053128 14 1 0.000092285 -0.000258394 -0.000147476 15 1 0.000347389 0.000103617 -0.000087872 16 6 -0.001524715 0.000030076 -0.000635369 17 1 0.000518016 0.000073652 0.000242746 18 1 0.000075158 -0.000089946 0.000426094 19 1 0.000060018 0.000063997 -0.000076811 20 6 -0.001089738 0.000319259 -0.000199113 21 1 0.000048397 0.000050517 -0.000034816 22 1 0.000054672 -0.000239775 0.000155974 23 1 0.000110536 -0.000019549 -0.000233092 24 1 0.000446433 0.000307239 0.000135650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300883 RMS 0.000758392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954185 RMS 0.000473341 Search for a local minimum. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 ITU= 0 0 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00233 0.00238 0.00423 0.01152 Eigenvalues --- 0.01615 0.01863 0.01991 0.02054 0.02105 Eigenvalues --- 0.02305 0.02687 0.03740 0.04664 0.05198 Eigenvalues --- 0.05276 0.05315 0.05614 0.05715 0.05742 Eigenvalues --- 0.06062 0.07459 0.07795 0.11914 0.15099 Eigenvalues --- 0.15835 0.15980 0.15992 0.15996 0.15999 Eigenvalues --- 0.16009 0.16026 0.16090 0.16326 0.17396 Eigenvalues --- 0.17772 0.20491 0.20775 0.22005 0.22205 Eigenvalues --- 0.24004 0.27367 0.28207 0.28521 0.29936 Eigenvalues --- 0.31205 0.32913 0.33120 0.34074 0.34133 Eigenvalues --- 0.34228 0.34313 0.34348 0.34514 0.35090 Eigenvalues --- 0.35265 0.35414 0.35595 0.36403 0.42090 Eigenvalues --- 0.43266 0.45333 0.47229 0.53291 0.97002 Eigenvalues --- 1.02434 RFO step: Lambda=-9.56107528D-04 EMin= 7.68409973D-07 Quartic linear search produced a step of -0.06903. Iteration 1 RMS(Cart)= 0.12242414 RMS(Int)= 0.03170351 Iteration 2 RMS(Cart)= 0.03794728 RMS(Int)= 0.00254992 Iteration 3 RMS(Cart)= 0.00264389 RMS(Int)= 0.00011455 Iteration 4 RMS(Cart)= 0.00000931 RMS(Int)= 0.00011429 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83464 0.00007 -0.00022 0.00178 0.00155 2.83620 R2 2.95016 -0.00025 -0.00018 0.01515 0.01496 2.96513 R3 2.92286 -0.00033 0.00005 -0.01251 -0.01247 2.91039 R4 2.06355 -0.00047 -0.00014 0.00540 0.00526 2.06881 R5 2.62414 -0.00009 0.00006 -0.00048 -0.00049 2.62366 R6 2.82730 0.00079 0.00004 -0.01463 -0.01462 2.81269 R7 2.64227 -0.00023 -0.00015 0.00347 0.00328 2.64555 R8 2.04872 0.00031 0.00010 -0.00170 -0.00160 2.04711 R9 2.69072 -0.00018 0.00005 -0.00035 -0.00028 2.69044 R10 2.05529 0.00004 0.00002 -0.00036 -0.00034 2.05495 R11 2.56602 0.00148 0.00028 -0.00156 -0.00121 2.56482 R12 2.04984 -0.00003 -0.00001 0.00017 0.00016 2.05000 R13 2.79856 0.00036 -0.00022 -0.00484 -0.00502 2.79355 R14 2.05025 -0.00024 -0.00005 0.00099 0.00095 2.05119 R15 3.09606 0.00066 0.00112 0.05023 0.05134 3.14740 R16 2.08437 0.00001 -0.00001 -0.00268 -0.00269 2.08168 R17 2.28731 -0.00195 -0.00034 -0.00112 -0.00146 2.28585 R18 2.28529 -0.00141 -0.00009 -0.00399 -0.00408 2.28121 R19 2.06585 0.00054 0.00022 -0.00342 -0.00320 2.06265 R20 2.06909 -0.00043 -0.00018 0.00250 0.00233 2.07142 R21 2.06882 0.00000 -0.00002 0.00053 0.00051 2.06933 R22 2.06566 -0.00008 -0.00004 0.00046 0.00042 2.06608 R23 2.06771 -0.00017 -0.00009 0.00085 0.00076 2.06848 R24 2.06797 0.00008 -0.00001 -0.00023 -0.00023 2.06774 A1 1.89120 0.00008 -0.00036 -0.02989 -0.03022 1.86098 A2 1.95994 0.00037 0.00000 0.02976 0.02961 1.98955 A3 1.90261 -0.00027 0.00021 -0.00083 -0.00111 1.90150 A4 1.92961 0.00027 0.00000 -0.00354 -0.00326 1.92635 A5 1.88235 -0.00029 0.00017 -0.00485 -0.00478 1.87757 A6 1.89645 -0.00019 -0.00001 0.00813 0.00795 1.90440 A7 2.13532 -0.00155 -0.00077 0.02015 0.01949 2.15482 A8 2.09408 0.00122 0.00076 -0.02342 -0.02255 2.07152 A9 2.05149 0.00030 0.00002 0.00337 0.00317 2.05467 A10 2.11314 0.00032 0.00004 -0.00734 -0.00754 2.10561 A11 2.09155 -0.00001 -0.00011 0.00646 0.00642 2.09797 A12 2.07775 -0.00030 0.00007 0.00036 0.00050 2.07825 A13 2.14687 -0.00007 -0.00006 -0.00003 -0.00021 2.14667 A14 2.07013 -0.00019 0.00012 0.00007 0.00024 2.07037 A15 2.06617 0.00026 -0.00006 -0.00002 -0.00002 2.06615 A16 2.07624 0.00001 0.00001 0.00095 0.00097 2.07721 A17 2.08973 0.00020 -0.00018 0.00015 -0.00004 2.08970 A18 2.11620 -0.00020 0.00016 -0.00139 -0.00124 2.11496 A19 2.10816 0.00003 -0.00002 -0.00387 -0.00399 2.10417 A20 2.12436 0.00012 -0.00013 0.00277 0.00253 2.12689 A21 2.04995 -0.00014 0.00015 0.00015 0.00018 2.05013 A22 2.06580 -0.00055 -0.00001 0.00346 0.00305 2.06884 A23 1.95134 0.00112 -0.00037 -0.00106 -0.00141 1.94992 A24 1.88640 0.00020 -0.00004 0.01832 0.01796 1.90436 A25 1.87892 -0.00058 0.00039 -0.01984 -0.01932 1.85961 A26 1.91938 -0.00004 -0.00004 0.02336 0.02280 1.94218 A27 1.73293 -0.00008 0.00008 -0.02906 -0.02880 1.70413 A28 1.99707 0.00045 0.00032 -0.01775 -0.01748 1.97959 A29 2.03559 0.00121 -0.00037 0.00568 0.00527 2.04086 A30 2.24983 -0.00166 0.00004 0.01150 0.01149 2.26132 A31 1.94552 -0.00007 -0.00007 -0.01075 -0.01082 1.93470 A32 1.88552 -0.00012 -0.00032 -0.00089 -0.00122 1.88430 A33 1.95806 0.00018 -0.00005 0.00682 0.00678 1.96484 A34 1.89065 0.00011 0.00019 0.00633 0.00651 1.89715 A35 1.89655 -0.00009 0.00009 0.00012 0.00022 1.89678 A36 1.88549 -0.00001 0.00017 -0.00129 -0.00113 1.88436 A37 1.94287 -0.00004 0.00019 -0.00555 -0.00535 1.93752 A38 1.89418 0.00026 0.00000 0.00712 0.00712 1.90130 A39 1.95483 0.00017 -0.00028 0.00610 0.00582 1.96064 A40 1.88916 -0.00015 -0.00003 0.00286 0.00283 1.89199 A41 1.90069 -0.00003 0.00001 -0.00194 -0.00192 1.89877 A42 1.87995 -0.00021 0.00013 -0.00875 -0.00864 1.87131 D1 -1.16294 -0.00013 0.00002 -0.15534 -0.15516 -1.31809 D2 1.90408 -0.00056 0.00018 -0.15357 -0.15324 1.75084 D3 0.97351 0.00050 -0.00023 -0.16118 -0.16154 0.81197 D4 -2.24266 0.00007 -0.00007 -0.15940 -0.15961 -2.40228 D5 3.07602 0.00031 -0.00011 -0.13246 -0.13258 2.94344 D6 -0.14015 -0.00012 0.00005 -0.13068 -0.13066 -0.27081 D7 1.15777 0.00031 -0.00010 0.01738 0.01727 1.17504 D8 -3.05013 0.00032 -0.00011 0.01824 0.01813 -3.03200 D9 -0.97375 0.00035 -0.00013 0.02014 0.02002 -0.95374 D10 -0.99706 -0.00038 0.00014 0.00252 0.00260 -0.99445 D11 1.07823 -0.00036 0.00013 0.00337 0.00346 1.08169 D12 -3.12858 -0.00034 0.00011 0.00528 0.00534 -3.12323 D13 -3.06822 -0.00013 0.00005 -0.00238 -0.00229 -3.07051 D14 -0.99294 -0.00011 0.00004 -0.00152 -0.00143 -0.99437 D15 1.08344 -0.00009 0.00002 0.00038 0.00045 1.08389 D16 1.06249 -0.00030 0.00022 0.00602 0.00632 1.06881 D17 3.13984 -0.00034 0.00029 0.01070 0.01107 -3.13228 D18 -1.07016 -0.00034 0.00027 0.00817 0.00854 -1.06162 D19 -3.10615 0.00025 -0.00024 -0.01432 -0.01456 -3.12071 D20 -1.02880 0.00020 -0.00017 -0.00964 -0.00981 -1.03861 D21 1.04439 0.00020 -0.00018 -0.01217 -0.01235 1.03204 D22 -1.04358 -0.00006 -0.00003 -0.01736 -0.01748 -1.06106 D23 1.03377 -0.00010 0.00004 -0.01268 -0.01273 1.02104 D24 3.10696 -0.00010 0.00002 -0.01521 -0.01527 3.09169 D25 2.99245 -0.00002 -0.00006 -0.04471 -0.04465 2.94780 D26 -0.10745 -0.00017 0.00004 -0.02996 -0.02985 -0.13730 D27 -0.07629 0.00036 -0.00025 -0.04533 -0.04550 -0.12179 D28 3.10699 0.00021 -0.00015 -0.03057 -0.03070 3.07629 D29 -2.99421 0.00030 0.00011 0.04830 0.04846 -2.94576 D30 1.09064 0.00055 -0.00009 0.07485 0.07481 1.16545 D31 -0.79904 0.00000 0.00001 0.09988 0.09999 -0.69905 D32 0.07633 -0.00019 0.00022 0.05077 0.05104 0.12737 D33 -2.12200 0.00006 0.00003 0.07732 0.07739 -2.04461 D34 2.27150 -0.00049 0.00013 0.10235 0.10258 2.37408 D35 0.00477 -0.00022 0.00009 0.01774 0.01779 0.02256 D36 -3.13237 -0.00030 0.00016 0.01418 0.01423 -3.11813 D37 3.10499 -0.00006 -0.00001 0.00324 0.00331 3.10830 D38 -0.03214 -0.00015 0.00005 -0.00032 -0.00026 -0.03239 D39 0.07073 -0.00021 0.00011 0.00616 0.00615 0.07688 D40 -3.11862 -0.00002 0.00003 -0.00061 -0.00068 -3.11930 D41 -3.07531 -0.00013 0.00004 0.00972 0.00970 -3.06561 D42 0.01852 0.00007 -0.00003 0.00294 0.00287 0.02140 D43 -0.06697 0.00042 -0.00012 0.00064 0.00045 -0.06652 D44 3.03291 0.00053 -0.00019 -0.02731 -0.02752 3.00539 D45 3.12313 0.00021 -0.00004 0.00748 0.00735 3.13048 D46 -0.06017 0.00032 -0.00011 -0.02047 -0.02062 -0.08079 D47 -0.00434 -0.00022 -0.00004 -0.02880 -0.02870 -0.03305 D48 2.22853 0.00036 -0.00021 -0.04594 -0.04596 2.18257 D49 -2.18346 -0.00002 0.00006 -0.07856 -0.07863 -2.26209 D50 -3.10595 -0.00034 0.00003 -0.00207 -0.00200 -3.10795 D51 -0.87308 0.00025 -0.00013 -0.01922 -0.01925 -0.89233 D52 0.99812 -0.00014 0.00013 -0.05184 -0.05192 0.94620 D53 2.68092 0.00025 0.00006 0.33395 0.33402 3.01494 D54 -0.49743 0.00019 -0.00024 0.31919 0.31897 -0.17846 D55 0.38365 0.00058 0.00004 0.34641 0.34655 0.73020 D56 -2.79470 0.00051 -0.00026 0.33165 0.33150 -2.46320 D57 -1.61539 0.00084 -0.00008 0.33954 0.33934 -1.27606 D58 1.48945 0.00077 -0.00038 0.32478 0.32428 1.81373 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.630807 0.001800 NO RMS Displacement 0.143593 0.001200 NO Predicted change in Energy=-8.899793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085557 -0.164807 0.069448 2 6 0 0.132046 -0.126302 1.553940 3 6 0 1.379919 -0.256919 2.148372 4 6 0 1.553459 0.015711 3.510522 5 6 0 0.484631 0.409240 4.364757 6 6 0 -0.777849 0.441336 3.867543 7 6 0 -1.030741 0.154917 2.439494 8 7 0 -2.152169 -1.075660 2.393847 9 8 0 -3.040925 -0.946569 3.204175 10 8 0 -2.003087 -1.920031 1.544105 11 1 0 -1.653778 0.937981 1.978941 12 1 0 -1.640210 0.612347 4.504158 13 1 0 0.682807 0.627747 5.408691 14 1 0 2.549412 -0.075901 3.937371 15 1 0 2.243518 -0.521394 1.550242 16 6 0 0.399853 1.217852 -0.491478 17 1 0 1.480995 1.322720 -0.384125 18 1 0 0.147021 1.257835 -1.557318 19 1 0 -0.085527 2.065892 0.002847 20 6 0 0.646588 -1.318513 -0.641099 21 1 0 0.300759 -2.288112 -0.272816 22 1 0 0.439790 -1.262820 -1.714535 23 1 0 1.732210 -1.261138 -0.516989 24 1 0 -1.158967 -0.244273 -0.130542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500850 0.000000 3 C 2.545197 1.388379 0.000000 4 C 3.815751 2.422560 1.399963 0.000000 5 C 4.370849 2.883021 2.481465 1.423718 0.000000 6 C 3.907967 2.550075 2.845887 2.396585 1.357243 7 C 2.571520 1.488410 2.462853 2.800816 2.463264 8 N 3.240890 2.612348 3.634038 4.021160 3.611388 9 O 4.378569 3.669313 4.597194 4.704061 3.951546 10 O 2.988703 2.788611 3.817827 4.501434 4.423835 11 H 2.705850 2.121908 3.264937 3.671879 3.247226 12 H 4.763147 3.519983 3.927662 3.397471 2.139074 13 H 5.452160 3.966237 3.449389 2.176159 1.084812 14 H 4.681003 3.395135 2.144994 1.087435 2.163640 15 H 2.782893 2.148121 1.083286 2.146476 3.446919 16 C 1.569078 2.462155 3.178724 4.334969 4.923826 17 H 2.207385 2.770456 2.986472 4.108747 4.937516 18 H 2.173561 3.405288 4.188872 5.404067 5.992083 19 H 2.231693 2.694242 3.485148 4.381016 4.700620 20 C 1.540114 2.550357 3.073419 4.454046 5.298108 21 H 2.185134 2.835300 3.339533 4.603315 5.368109 22 H 2.159680 3.474091 4.100942 5.493279 6.305202 23 H 2.202300 2.852565 2.869967 4.228846 5.308301 24 H 1.094770 2.125585 3.411678 4.547768 4.830756 6 7 8 9 10 6 C 0.000000 7 C 1.478281 0.000000 8 N 2.522263 1.665534 0.000000 9 O 2.736394 2.416371 1.209621 0.000000 10 O 3.532086 2.460201 1.207166 2.186452 0.000000 11 H 2.140263 1.101578 2.115488 2.641383 2.911930 12 H 1.085444 2.200802 2.750433 2.466207 3.912357 13 H 2.131525 3.460628 4.475261 4.604838 5.351656 14 H 3.367948 3.887725 5.048449 5.705042 5.463861 15 H 3.927517 3.459615 4.510093 5.553522 4.471003 16 C 4.581597 3.430310 4.483092 5.493771 4.445675 17 H 4.894476 3.955428 5.164226 6.202687 5.135400 18 H 5.563378 4.310227 5.132560 6.139561 4.933622 19 H 4.249043 3.237670 4.456146 5.296962 4.684026 20 C 5.045191 3.804535 4.135567 5.340621 3.486792 21 H 5.075023 3.885603 3.820731 5.005602 2.957091 22 H 5.962079 4.629082 4.861284 6.033995 4.125325 23 H 5.331317 4.287179 4.857547 6.060432 4.316791 24 H 4.074309 2.604012 2.837286 3.892984 2.514984 11 12 13 14 15 11 H 0.000000 12 H 2.546162 0.000000 13 H 4.161617 2.492955 0.000000 14 H 4.746600 4.283440 2.478733 0.000000 15 H 4.183596 5.009424 4.317867 2.447533 0.000000 16 C 3.224702 5.429998 5.936353 5.090098 3.254642 17 H 3.944478 5.843104 5.888702 4.666152 2.779204 18 H 3.981245 6.352349 7.014938 6.143446 4.149443 19 H 2.763430 4.979120 5.646393 5.197177 3.809583 20 C 4.153079 5.952423 6.355250 5.111478 2.826227 21 H 4.392984 5.916038 6.397478 5.260798 3.196740 22 H 4.782083 6.820176 7.373849 6.148440 3.802882 23 H 4.746652 6.332068 6.307362 4.681231 2.254352 24 H 2.468295 4.737704 5.902173 5.507117 3.805093 16 17 18 19 20 16 C 0.000000 17 H 1.091508 0.000000 18 H 1.096146 1.777661 0.000000 19 H 1.095044 1.776525 1.772328 0.000000 20 C 2.552726 2.781795 2.779675 3.522052 0.000000 21 H 3.514174 3.800455 3.774562 4.379790 1.093322 22 H 2.766079 3.088546 2.542466 3.782285 1.094591 23 H 2.814465 2.599439 3.152829 3.826685 1.094198 24 H 2.167488 3.080450 2.449005 2.550868 2.162103 21 22 23 24 21 H 0.000000 22 H 1.774572 0.000000 23 H 1.778580 1.761950 0.000000 24 H 2.515615 2.470323 3.089055 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.767822 -0.486356 0.268368 2 6 0 -0.542699 0.343384 0.017063 3 6 0 -0.566012 1.560077 -0.651302 4 6 0 0.558403 2.394089 -0.654488 5 6 0 1.781332 2.049208 -0.012244 6 6 0 1.902713 0.823463 0.557775 7 6 0 0.755774 -0.108732 0.587084 8 7 0 1.277815 -1.525397 -0.116151 9 8 0 2.393528 -1.847573 0.222333 10 8 0 0.493470 -2.103501 -0.828785 11 1 0 0.586590 -0.502625 1.601824 12 1 0 2.849545 0.464650 0.948866 13 1 0 2.613356 2.745074 -0.030269 14 1 0 0.496729 3.349710 -1.169754 15 1 0 -1.474542 1.899461 -1.133901 16 6 0 -2.553025 0.213550 1.432668 17 1 0 -2.947520 1.178755 1.109956 18 1 0 -3.392557 -0.433849 1.711229 19 1 0 -1.935071 0.367403 2.323502 20 6 0 -2.674692 -0.653717 -0.965134 21 1 0 -2.143996 -1.159713 -1.776111 22 1 0 -3.542422 -1.260798 -0.688318 23 1 0 -3.053951 0.303538 -1.335398 24 1 0 -1.460686 -1.475041 0.624301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1442927 0.8734771 0.5990807 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4298352436 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.012888 -0.008546 -0.018203 Ang= -2.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.978613929 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004927476 0.002344551 0.000934109 2 6 -0.001358408 -0.004428953 -0.001156579 3 6 -0.000838665 0.002360996 -0.000651173 4 6 -0.000607077 0.000311378 -0.000238200 5 6 0.003575100 -0.000191101 0.001481797 6 6 -0.003295799 -0.002502420 -0.000265334 7 6 -0.003307455 0.000278341 -0.001435088 8 7 -0.002357691 0.003941285 0.000728514 9 8 0.003198485 -0.000688416 -0.002171619 10 8 0.001667799 -0.000215302 0.001122366 11 1 0.000569201 0.000675241 0.001831142 12 1 -0.000119305 0.001077916 -0.000450242 13 1 -0.000115614 -0.000403423 0.000059223 14 1 0.000145499 -0.000354865 -0.000069063 15 1 0.000675242 0.000286723 -0.000547739 16 6 -0.003700230 -0.001349100 -0.001128062 17 1 0.001505058 0.000225663 0.000119603 18 1 0.000464466 -0.000104600 0.001087981 19 1 -0.000096953 -0.000110510 -0.000023805 20 6 -0.001362298 -0.000832381 -0.000054780 21 1 0.000082108 -0.000230450 -0.000339009 22 1 -0.000330885 -0.000332007 0.000624496 23 1 0.000314202 0.000322437 0.000080655 24 1 0.000365745 -0.000081004 0.000460808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004927476 RMS 0.001573277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003925951 RMS 0.000862157 Search for a local minimum. Step number 12 out of a maximum of 134 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 11 12 DE= -6.43D-04 DEPred=-8.90D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 1.0770D+00 2.7919D+00 Trust test= 7.23D-01 RLast= 9.31D-01 DXMaxT set to 1.08D+00 ITU= 1 0 0 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00024 0.00085 0.00233 0.00253 0.00846 Eigenvalues --- 0.01265 0.01711 0.01965 0.02019 0.02095 Eigenvalues --- 0.02141 0.02310 0.03412 0.03949 0.04604 Eigenvalues --- 0.05289 0.05316 0.05563 0.05671 0.05757 Eigenvalues --- 0.05925 0.07530 0.07770 0.12363 0.15111 Eigenvalues --- 0.15710 0.15969 0.15986 0.15990 0.15998 Eigenvalues --- 0.16012 0.16028 0.16086 0.16344 0.17178 Eigenvalues --- 0.17648 0.20313 0.20898 0.22019 0.22150 Eigenvalues --- 0.24085 0.27262 0.27444 0.28461 0.29897 Eigenvalues --- 0.31281 0.32048 0.33176 0.34073 0.34138 Eigenvalues --- 0.34227 0.34318 0.34331 0.34455 0.35090 Eigenvalues --- 0.35155 0.35413 0.35483 0.35799 0.40990 Eigenvalues --- 0.42188 0.43637 0.46716 0.54243 0.93735 Eigenvalues --- 1.01762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.69436656D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85365 0.14635 Maximum step size ( 1.077) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.22890837 RMS(Int)= 0.33433621 Iteration 2 RMS(Cart)= 0.14476876 RMS(Int)= 0.23449369 Iteration 3 RMS(Cart)= 0.14237092 RMS(Int)= 0.15416566 Iteration 4 RMS(Cart)= 0.15468793 RMS(Int)= 0.08916221 Iteration 5 RMS(Cart)= 0.14759715 RMS(Int)= 0.04079690 Iteration 6 RMS(Cart)= 0.03670289 RMS(Int)= 0.01873013 Iteration 7 RMS(Cart)= 0.00642002 RMS(Int)= 0.01787231 Iteration 8 RMS(Cart)= 0.00011307 RMS(Int)= 0.01787198 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.01787198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83620 -0.00205 -0.00014 0.07634 0.07620 2.91240 R2 2.96513 -0.00176 -0.00131 -0.05142 -0.05273 2.91239 R3 2.91039 0.00004 0.00110 -0.10591 -0.10481 2.80558 R4 2.06881 -0.00044 -0.00046 0.00555 0.00509 2.07391 R5 2.62366 -0.00103 0.00004 -0.04113 -0.04420 2.57946 R6 2.81269 0.00100 0.00128 0.04722 0.05104 2.86373 R7 2.64555 0.00003 -0.00029 0.02371 0.02603 2.67158 R8 2.04711 0.00077 0.00014 0.03610 0.03624 2.08335 R9 2.69044 0.00001 0.00002 -0.05652 -0.05333 2.63711 R10 2.05495 0.00014 0.00003 0.00434 0.00437 2.05932 R11 2.56482 0.00344 0.00011 0.14153 0.13678 2.70159 R12 2.05000 -0.00005 -0.00001 -0.00264 -0.00265 2.04735 R13 2.79355 0.00002 0.00044 0.11652 0.11645 2.91000 R14 2.05119 0.00000 -0.00008 -0.03478 -0.03486 2.01633 R15 3.14740 -0.00393 -0.00451 0.00115 -0.00336 3.14405 R16 2.08168 -0.00061 0.00024 -0.01230 -0.01206 2.06962 R17 2.28585 -0.00388 0.00013 -0.00544 -0.00531 2.28054 R18 2.28121 -0.00043 0.00036 -0.07448 -0.07412 2.20709 R19 2.06265 0.00152 0.00028 0.04821 0.04849 2.11114 R20 2.07142 -0.00117 -0.00020 -0.05182 -0.05203 2.01939 R21 2.06933 -0.00005 -0.00005 0.00354 0.00349 2.07283 R22 2.06608 0.00006 -0.00004 -0.00785 -0.00789 2.05819 R23 2.06848 -0.00057 -0.00007 -0.01824 -0.01831 2.05017 R24 2.06774 0.00034 0.00002 0.01978 0.01980 2.08753 A1 1.86098 0.00102 0.00265 0.23108 0.15613 2.01711 A2 1.98955 -0.00064 -0.00260 0.24460 0.16995 2.15950 A3 1.90150 -0.00042 0.00010 -0.31887 -0.28770 1.61380 A4 1.92635 0.00078 0.00029 0.17786 0.09926 2.02561 A5 1.87757 -0.00061 0.00042 -0.24383 -0.21989 1.65768 A6 1.90440 -0.00014 -0.00070 -0.11814 -0.09212 1.81228 A7 2.15482 -0.00106 -0.00171 -0.25781 -0.24171 1.91311 A8 2.07152 0.00076 0.00198 0.15170 0.14455 2.21607 A9 2.05467 0.00028 -0.00028 0.09017 0.05371 2.10837 A10 2.10561 0.00034 0.00066 0.07500 0.03352 2.13913 A11 2.09797 -0.00022 -0.00056 0.02437 0.02669 2.12466 A12 2.07825 -0.00010 -0.00004 -0.08361 -0.09010 1.98815 A13 2.14667 0.00042 0.00002 -0.04043 -0.06334 2.08333 A14 2.07037 -0.00042 -0.00002 -0.06572 -0.05827 2.01210 A15 2.06615 0.00001 0.00000 0.10630 0.10421 2.17036 A16 2.07721 -0.00046 -0.00008 0.01721 -0.00683 2.07038 A17 2.08970 0.00028 0.00000 0.06172 0.06287 2.15257 A18 2.11496 0.00018 0.00011 -0.06888 -0.06395 2.05101 A19 2.10417 -0.00065 0.00035 0.05643 0.02302 2.12718 A20 2.12689 0.00066 -0.00022 0.01447 0.01425 2.14114 A21 2.05013 0.00001 -0.00002 -0.05552 -0.05220 1.99793 A22 2.06884 0.00024 -0.00027 -0.12140 -0.13909 1.92976 A23 1.94992 -0.00116 0.00012 0.27389 0.26413 2.21405 A24 1.90436 0.00065 -0.00158 0.07225 0.02812 1.93248 A25 1.85961 0.00011 0.00170 -0.07007 -0.03808 1.82152 A26 1.94218 -0.00044 -0.00200 -0.21181 -0.22500 1.71718 A27 1.70413 0.00061 0.00253 0.10147 0.07731 1.78144 A28 1.97959 0.00063 0.00154 0.13151 0.12875 2.10834 A29 2.04086 -0.00130 -0.00046 0.19347 0.18873 2.22958 A30 2.26132 0.00075 -0.00101 -0.33627 -0.34168 1.91964 A31 1.93470 0.00014 0.00095 -0.02485 -0.02521 1.90949 A32 1.88430 0.00003 0.00011 -0.12383 -0.12386 1.76044 A33 1.96484 -0.00017 -0.00060 0.07332 0.07351 2.03835 A34 1.89715 -0.00012 -0.00057 0.05705 0.05326 1.95041 A35 1.89678 0.00003 -0.00002 0.00095 0.00067 1.89745 A36 1.88436 0.00008 0.00010 0.01862 0.02105 1.90541 A37 1.93752 0.00059 0.00047 0.02361 0.02108 1.95860 A38 1.90130 -0.00009 -0.00063 0.14559 0.14253 2.04383 A39 1.96064 -0.00042 -0.00051 -0.02310 -0.02283 1.93781 A40 1.89199 -0.00039 -0.00025 -0.03453 -0.03981 1.85218 A41 1.89877 0.00003 0.00017 -0.03362 -0.03312 1.86565 A42 1.87131 0.00027 0.00076 -0.08232 -0.08054 1.79077 D1 -1.31809 -0.00053 0.01363 0.82666 0.82082 -0.49728 D2 1.75084 -0.00078 0.01346 0.56645 0.57160 2.32244 D3 0.81197 0.00078 0.01419 1.37020 1.39311 2.20509 D4 -2.40228 0.00053 0.01402 1.11000 1.14389 -1.25839 D5 2.94344 -0.00015 0.01165 1.14886 1.15453 -2.18521 D6 -0.27081 -0.00040 0.01148 0.88865 0.90530 0.63450 D7 1.17504 0.00017 -0.00152 -0.16571 -0.16385 1.01120 D8 -3.03200 0.00013 -0.00159 -0.18679 -0.18254 3.06865 D9 -0.95374 0.00014 -0.00176 -0.20080 -0.19900 -1.15273 D10 -0.99445 -0.00019 -0.00023 -0.72716 -0.73131 -1.72577 D11 1.08169 -0.00023 -0.00030 -0.74824 -0.75000 0.33168 D12 -3.12323 -0.00022 -0.00047 -0.76226 -0.76646 2.39349 D13 -3.07051 -0.00011 0.00020 -0.53915 -0.54105 2.67163 D14 -0.99437 -0.00015 0.00013 -0.56023 -0.55974 -1.55411 D15 1.08389 -0.00013 -0.00004 -0.57424 -0.57620 0.50770 D16 1.06881 -0.00084 -0.00056 -0.95315 -0.96013 0.10868 D17 -3.13228 -0.00102 -0.00097 -0.88918 -0.89383 2.25708 D18 -1.06162 -0.00100 -0.00075 -0.91037 -0.91642 -1.97804 D19 -3.12071 0.00061 0.00128 -0.35773 -0.35337 2.80910 D20 -1.03861 0.00043 0.00086 -0.29377 -0.28706 -1.32568 D21 1.03204 0.00045 0.00108 -0.31495 -0.30966 0.72238 D22 -1.06106 0.00025 0.00154 -0.62149 -0.62049 -1.68155 D23 1.02104 0.00007 0.00112 -0.55752 -0.55419 0.46685 D24 3.09169 0.00009 0.00134 -0.57871 -0.57678 2.51491 D25 2.94780 0.00089 0.00392 0.27599 0.32217 -3.01322 D26 -0.13730 0.00040 0.00262 -0.04886 -0.01661 -0.15391 D27 -0.12179 0.00112 0.00400 0.53127 0.54883 0.42704 D28 3.07629 0.00063 0.00270 0.20642 0.21006 -2.99684 D29 -2.94576 -0.00111 -0.00426 -0.15486 -0.12665 -3.07240 D30 1.16545 -0.00039 -0.00657 -0.20657 -0.18463 0.98082 D31 -0.69905 -0.00089 -0.00878 -0.49607 -0.48892 -1.18797 D32 0.12737 -0.00140 -0.00448 -0.41496 -0.41248 -0.28511 D33 -2.04461 -0.00068 -0.00680 -0.46666 -0.47046 -2.51507 D34 2.37408 -0.00119 -0.00901 -0.75616 -0.77475 1.59933 D35 0.02256 -0.00024 -0.00156 -0.18210 -0.16066 -0.13810 D36 -3.11813 -0.00057 -0.00125 -0.37617 -0.35222 2.81283 D37 3.10830 0.00025 -0.00029 0.14251 0.15734 -3.01755 D38 -0.03239 -0.00008 0.00002 -0.05156 -0.03422 -0.06661 D39 0.07688 -0.00047 -0.00054 -0.34422 -0.34107 -0.26419 D40 -3.11930 -0.00031 0.00006 -0.13923 -0.13707 3.02682 D41 -3.06561 -0.00013 -0.00085 -0.15068 -0.13110 3.08648 D42 0.02140 0.00002 -0.00025 0.05431 0.07290 0.09429 D43 -0.06652 0.00019 -0.00004 0.45726 0.44650 0.37998 D44 3.00539 0.00060 0.00242 0.72256 0.72384 -2.55395 D45 3.13048 0.00003 -0.00065 0.24493 0.25040 -2.90230 D46 -0.08079 0.00044 0.00181 0.51022 0.52774 0.44695 D47 -0.03305 0.00078 0.00252 -0.08868 -0.07440 -0.10745 D48 2.18257 -0.00053 0.00404 0.13125 0.14012 2.32269 D49 -2.26209 0.00005 0.00691 0.12610 0.13120 -2.13089 D50 -3.10795 0.00036 0.00018 -0.34510 -0.33294 2.84230 D51 -0.89233 -0.00095 0.00169 -0.12517 -0.11841 -1.01075 D52 0.94620 -0.00037 0.00456 -0.13032 -0.12734 0.81886 D53 3.01494 -0.00079 -0.02935 1.17766 1.14137 -2.12688 D54 -0.17846 0.00081 -0.02802 0.96112 0.92672 0.74826 D55 0.73020 -0.00033 -0.03045 1.18889 1.15402 1.88422 D56 -2.46320 0.00127 -0.02912 0.97235 0.93936 -1.52383 D57 -1.27606 -0.00013 -0.02981 1.39848 1.37919 0.10314 D58 1.81373 0.00147 -0.02849 1.18195 1.16454 2.97827 Item Value Threshold Converged? Maximum Force 0.003926 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 2.440420 0.001800 NO RMS Displacement 0.628294 0.001200 NO Predicted change in Energy=-6.936201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221870 -0.069426 0.094521 2 6 0 0.131741 -0.021842 1.632321 3 6 0 1.262790 0.549179 2.140124 4 6 0 1.536749 0.592660 3.526384 5 6 0 0.554893 0.186531 4.431058 6 6 0 -0.790697 0.052735 3.967050 7 6 0 -1.120858 -0.146106 2.476157 8 7 0 -2.215241 -1.399153 2.459266 9 8 0 -3.379509 -1.199429 2.212319 10 8 0 -1.990102 -2.544597 2.422336 11 1 0 -1.769014 0.725884 2.338393 12 1 0 -1.636092 0.264830 4.582522 13 1 0 0.728287 0.095251 5.496599 14 1 0 2.578933 0.772063 3.789471 15 1 0 2.136325 0.770021 1.504836 16 6 0 1.075233 1.036603 -0.556390 17 1 0 2.114503 0.991727 -0.148994 18 1 0 1.039127 0.741154 -1.582714 19 1 0 0.705230 2.065100 -0.464383 20 6 0 0.039780 -1.307697 -0.704050 21 1 0 -0.270549 -2.151950 -0.089902 22 1 0 -0.660405 -1.263663 -1.531584 23 1 0 0.981839 -1.601164 -1.200747 24 1 0 -0.730637 0.462424 -0.025041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541174 0.000000 3 C 2.377116 1.364991 0.000000 4 C 3.734293 2.437033 1.413740 0.000000 5 C 4.356831 2.838204 2.425079 1.395498 0.000000 6 C 4.004584 2.511456 2.793014 2.429549 1.429622 7 C 2.735139 1.515422 2.505617 2.951546 2.596233 8 N 3.646875 2.844142 3.999318 4.379895 3.751800 9 O 4.328037 3.748598 4.961228 5.395177 4.724744 10 O 4.054382 3.389784 4.498044 4.847677 4.239224 11 H 3.103401 2.161134 3.043414 3.515272 3.173436 12 H 4.868871 3.451246 3.801274 3.360033 2.197610 13 H 5.428262 3.911805 3.428946 2.186955 1.083409 14 H 4.462792 3.357429 2.121852 1.089747 2.202548 15 H 2.521666 2.159087 1.102463 2.116035 3.377004 16 C 1.541173 2.607861 2.746624 4.132689 5.086060 17 H 2.183439 2.851623 2.482201 3.741852 4.904854 18 H 2.034223 3.426655 3.734488 5.135421 6.058674 19 H 2.258808 3.013368 3.064694 4.334250 5.245662 20 C 1.484651 2.668429 3.610134 4.873278 5.372838 21 H 2.147881 2.768619 3.823642 4.886382 5.156445 22 H 2.202005 3.489973 4.523993 5.818630 6.255646 23 H 2.145109 3.353088 3.983004 5.240854 5.924134 24 H 1.097464 1.930041 2.944353 4.215521 4.646022 6 7 8 9 10 6 C 0.000000 7 C 1.539904 0.000000 8 N 2.531939 1.663757 0.000000 9 O 3.368819 2.506114 1.206811 0.000000 10 O 3.251283 2.551714 1.167944 1.945260 0.000000 11 H 2.015629 1.095195 2.174744 2.513248 3.279020 12 H 1.066998 2.207059 2.759071 3.286551 3.561546 13 H 2.156070 3.549741 4.485866 5.416334 4.879501 14 H 3.450127 4.031908 5.428419 6.471261 5.809077 15 H 3.891587 3.520226 4.955035 5.899465 5.371768 16 C 4.991112 3.926570 5.084713 5.701782 5.576207 17 H 5.124813 4.318986 5.591601 6.368762 5.997091 18 H 5.884051 4.682648 5.613325 6.139420 6.001067 19 H 5.091661 4.107409 5.392395 5.874264 6.070195 20 C 4.935549 3.579119 3.885878 4.495383 3.927420 21 H 4.646509 3.366169 3.293446 3.984112 3.069588 22 H 5.655515 4.186041 4.285179 4.627577 4.363757 23 H 5.708186 4.478632 4.863930 5.552636 4.780086 24 H 4.013507 2.603569 3.441119 3.845004 4.076528 11 12 13 14 15 11 H 0.000000 12 H 2.294854 0.000000 13 H 4.075350 2.540586 0.000000 14 H 4.583929 4.318872 2.607154 0.000000 15 H 3.993549 4.894742 4.286263 2.327115 0.000000 16 C 4.070141 5.861342 6.135567 4.606257 2.333588 17 H 4.619466 6.081331 5.882005 3.971833 1.668767 18 H 4.822962 6.737493 7.115510 5.588589 3.276834 19 H 3.971264 5.847565 6.278068 4.824727 2.757370 20 C 4.082113 5.764481 6.394556 5.564570 3.686678 21 H 4.052646 5.434803 6.103817 5.631957 4.107815 22 H 4.490438 6.377347 7.291808 6.553710 4.601892 23 H 5.050530 6.616774 6.913505 5.751973 3.778298 24 H 2.594890 4.699844 5.722917 5.059608 3.264140 16 17 18 19 20 16 C 0.000000 17 H 1.117169 0.000000 18 H 1.068614 1.809633 0.000000 19 H 1.096893 1.799347 1.764932 0.000000 20 C 2.567043 3.146413 2.443058 3.446161 0.000000 21 H 3.492222 3.946476 3.509100 4.344640 1.089148 22 H 3.042148 3.833856 2.628747 3.752938 1.084901 23 H 2.716935 3.018642 2.373949 3.749699 1.104674 24 H 1.968040 2.896610 2.374047 2.196203 2.046442 21 22 23 24 21 H 0.000000 22 H 1.737668 0.000000 23 H 1.762333 1.708896 0.000000 24 H 2.655342 2.292156 2.928012 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.666937 -0.971147 0.107841 2 6 0 -0.660257 0.193713 0.037724 3 6 0 -1.331973 1.370475 -0.127291 4 6 0 -0.671345 2.595196 -0.376868 5 6 0 0.720700 2.650744 -0.295984 6 6 0 1.412768 1.577411 0.346523 7 6 0 0.781199 0.181976 0.505237 8 7 0 1.977581 -0.869673 0.024829 9 8 0 2.560415 -1.552586 0.831258 10 8 0 2.206828 -1.245862 -1.056846 11 1 0 0.834060 0.105881 1.596505 12 1 0 2.308758 1.723436 0.907203 13 1 0 1.298796 3.523982 -0.573536 14 1 0 -1.294579 3.382300 -0.800655 15 1 0 -2.414342 1.396101 -0.335242 16 6 0 -3.060867 -0.613453 0.659409 17 1 0 -3.511876 0.194189 0.033012 18 1 0 -3.571809 -1.543616 0.534225 19 1 0 -3.113382 -0.312550 1.712914 20 6 0 -1.597810 -2.173852 -0.759863 21 1 0 -0.697309 -2.188641 -1.372336 22 1 0 -1.644521 -3.140468 -0.269475 23 1 0 -2.457658 -2.213041 -1.452272 24 1 0 -1.270022 -1.318652 1.070196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0609513 0.8310254 0.5257986 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.8851419132 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 8.81D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974218 0.017687 0.061139 -0.216443 Ang= 26.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.851296163 A.U. after 19 cycles NFock= 19 Conv=0.99D-08 -V/T= 2.0089 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 -0.059192412 0.051606017 0.016630245 2 6 0.006426703 -0.002670311 -0.043383636 3 6 0.026285961 0.001490453 0.029580041 4 6 0.000394101 -0.022109922 -0.017621521 5 6 -0.054863344 0.003353915 0.003909271 6 6 0.048580559 -0.001731755 -0.016508014 7 6 0.020649984 0.004562504 0.051428060 8 7 -0.052982601 0.003625730 -0.053211151 9 8 -0.047825603 0.110202491 0.007162106 10 8 0.124724559 -0.093797134 0.027463349 11 1 -0.004806766 -0.001640993 -0.015004605 12 1 -0.009683038 -0.010645400 0.016299847 13 1 0.001879599 0.007306589 0.002312634 14 1 -0.004865518 0.004205646 0.009268700 15 1 -0.016656680 -0.002283717 0.007361652 16 6 0.028515280 -0.016543142 0.016866402 17 1 -0.008086432 0.004404359 -0.022801248 18 1 0.010062697 0.005132506 -0.019635725 19 1 -0.002364974 -0.005006819 0.005645239 20 6 0.019434281 -0.041936107 -0.010319353 21 1 -0.000799417 -0.003907504 0.002111329 22 1 -0.008011531 0.010982485 -0.000445316 23 1 0.000055506 -0.000880876 0.007642152 24 1 -0.016870912 -0.003719017 -0.004750457 ------------------------------------------------------------------- Cartesian Forces: Max 0.124724559 RMS 0.031486177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153286739 RMS 0.024822675 Search for a local minimum. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 1.27D-01 DEPred=-6.94D-03 R=-1.84D+01 Trust test=-1.84D+01 RLast= 4.97D+00 DXMaxT set to 5.38D-01 ITU= -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96728. Iteration 1 RMS(Cart)= 0.22694249 RMS(Int)= 0.32438876 Iteration 2 RMS(Cart)= 0.13893685 RMS(Int)= 0.22842845 Iteration 3 RMS(Cart)= 0.14507046 RMS(Int)= 0.14824827 Iteration 4 RMS(Cart)= 0.16652822 RMS(Int)= 0.08108503 Iteration 5 RMS(Cart)= 0.13202992 RMS(Int)= 0.03157295 Iteration 6 RMS(Cart)= 0.03553671 RMS(Int)= 0.00329020 Iteration 7 RMS(Cart)= 0.00333841 RMS(Int)= 0.00054865 Iteration 8 RMS(Cart)= 0.00000474 RMS(Int)= 0.00054863 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91240 0.00685 -0.07371 0.00000 -0.07371 2.83869 R2 2.91239 0.01537 0.05101 0.00000 0.05101 2.96340 R3 2.80558 0.02904 0.10138 0.00000 0.10138 2.90696 R4 2.07391 0.01336 -0.00493 0.00000 -0.00493 2.06898 R5 2.57946 0.01883 0.04275 0.00000 0.04278 2.62224 R6 2.86373 -0.01788 -0.04937 0.00000 -0.04932 2.81441 R7 2.67158 0.00532 -0.02518 0.00000 -0.02514 2.64644 R8 2.08335 -0.01790 -0.03505 0.00000 -0.03505 2.04830 R9 2.63711 0.00562 0.05158 0.00000 0.05159 2.68870 R10 2.05932 -0.00173 -0.00423 0.00000 -0.00423 2.05510 R11 2.70159 -0.05187 -0.13230 0.00000 -0.13238 2.56921 R12 2.04735 0.00196 0.00257 0.00000 0.00257 2.04991 R13 2.91000 -0.01389 -0.11264 0.00000 -0.11269 2.79731 R14 2.01633 0.01496 0.03372 0.00000 0.03372 2.05005 R15 3.14405 -0.03063 0.00325 0.00000 0.00325 3.14729 R16 2.06962 0.00343 0.01167 0.00000 0.01167 2.08129 R17 2.28054 0.06291 0.00514 0.00000 0.00514 2.28568 R18 2.20709 0.11516 0.07170 0.00000 0.07170 2.27879 R19 2.11114 -0.01601 -0.04691 0.00000 -0.04691 2.06424 R20 2.01939 0.01710 0.05033 0.00000 0.05033 2.06971 R21 2.07283 -0.00342 -0.00338 0.00000 -0.00338 2.06945 R22 2.05819 0.00445 0.00763 0.00000 0.00763 2.06582 R23 2.05017 0.00595 0.01771 0.00000 0.01771 2.06788 R24 2.08753 -0.00315 -0.01915 0.00000 -0.01915 2.06838 A1 2.01711 0.03150 -0.15102 0.00000 -0.14873 1.86838 A2 2.15950 -0.02578 -0.16439 0.00000 -0.16234 1.99716 A3 1.61380 0.00415 0.27829 0.00000 0.27750 1.89129 A4 2.02561 -0.00907 -0.09601 0.00000 -0.09362 1.93199 A5 1.65768 0.00561 0.21269 0.00000 0.21210 1.86978 A6 1.81228 0.00178 0.08911 0.00000 0.08843 1.90071 A7 1.91311 0.07112 0.23380 0.00000 0.23362 2.14673 A8 2.21607 -0.04155 -0.13982 0.00000 -0.13978 2.07630 A9 2.10837 -0.02876 -0.05195 0.00000 -0.05093 2.05744 A10 2.13913 -0.00424 -0.03242 0.00000 -0.03125 2.10788 A11 2.12466 -0.00189 -0.02581 0.00000 -0.02565 2.09900 A12 1.98815 0.00714 0.08716 0.00000 0.08726 2.07541 A13 2.08333 0.00974 0.06126 0.00000 0.06213 2.14546 A14 2.01210 0.00500 0.05637 0.00000 0.05621 2.06830 A15 2.17036 -0.01341 -0.10080 0.00000 -0.10095 2.06941 A16 2.07038 -0.00494 0.00661 0.00000 0.00740 2.07778 A17 2.15257 0.00038 -0.06081 0.00000 -0.06095 2.09162 A18 2.05101 0.00490 0.06186 0.00000 0.06176 2.11277 A19 2.12718 0.00178 -0.02226 0.00000 -0.02140 2.10579 A20 2.14114 -0.00473 -0.01378 0.00000 -0.01375 2.12739 A21 1.99793 0.00348 0.05049 0.00000 0.05056 2.04849 A22 1.92976 0.02828 0.13454 0.00000 0.13536 2.06512 A23 2.21405 -0.02690 -0.25549 0.00000 -0.25539 1.95866 A24 1.93248 0.00007 -0.02720 0.00000 -0.02593 1.90654 A25 1.82152 -0.00574 0.03684 0.00000 0.03596 1.85748 A26 1.71718 0.00324 0.21763 0.00000 0.21794 1.93513 A27 1.78144 0.00641 -0.07478 0.00000 -0.07400 1.70744 A28 2.10834 -0.07308 -0.12454 0.00000 -0.12440 1.98393 A29 2.22958 -0.08059 -0.18255 0.00000 -0.18242 2.04716 A30 1.91964 0.15329 0.33050 0.00000 0.33064 2.25027 A31 1.90949 0.02216 0.02438 0.00000 0.02443 1.93392 A32 1.76044 0.01946 0.11981 0.00000 0.11982 1.88026 A33 2.03835 -0.01685 -0.07110 0.00000 -0.07114 1.96721 A34 1.95041 -0.01760 -0.05152 0.00000 -0.05142 1.89899 A35 1.89745 -0.00336 -0.00065 0.00000 -0.00064 1.89680 A36 1.90541 -0.00405 -0.02036 0.00000 -0.02043 1.88498 A37 1.95860 0.00383 -0.02039 0.00000 -0.02031 1.93829 A38 2.04383 -0.01599 -0.13787 0.00000 -0.13780 1.90603 A39 1.93781 -0.00022 0.02209 0.00000 0.02207 1.95988 A40 1.85218 0.00566 0.03851 0.00000 0.03867 1.89085 A41 1.86565 -0.00177 0.03204 0.00000 0.03204 1.89768 A42 1.79077 0.00987 0.07791 0.00000 0.07788 1.86865 D1 -0.49728 0.00764 -0.79397 0.00000 -0.79326 -1.29054 D2 2.32244 0.00851 -0.55290 0.00000 -0.55236 1.77008 D3 2.20509 -0.00202 -1.34754 0.00000 -1.34809 0.85700 D4 -1.25839 -0.00115 -1.10647 0.00000 -1.10719 -2.36557 D5 -2.18521 -0.00376 -1.11676 0.00000 -1.11666 2.98131 D6 0.63450 -0.00289 -0.87569 0.00000 -0.87575 -0.24126 D7 1.01120 -0.00510 0.15849 0.00000 0.15817 1.16936 D8 3.06865 -0.00639 0.17657 0.00000 0.17617 -3.03836 D9 -1.15273 -0.00641 0.19249 0.00000 0.19216 -0.96057 D10 -1.72577 0.00918 0.70739 0.00000 0.70772 -1.01804 D11 0.33168 0.00789 0.72547 0.00000 0.72573 1.05741 D12 2.39349 0.00786 0.74139 0.00000 0.74172 3.13521 D13 2.67163 0.00638 0.52335 0.00000 0.52341 -3.08815 D14 -1.55411 0.00509 0.54143 0.00000 0.54141 -1.01269 D15 0.50770 0.00507 0.55735 0.00000 0.55740 1.06510 D16 0.10868 0.00041 0.92872 0.00000 0.92913 1.03781 D17 2.25708 -0.00149 0.86459 0.00000 0.86490 3.12198 D18 -1.97804 0.00024 0.88644 0.00000 0.88681 -1.09123 D19 2.80910 -0.00008 0.34181 0.00000 0.34150 -3.13258 D20 -1.32568 -0.00199 0.27767 0.00000 0.27727 -1.04841 D21 0.72238 -0.00026 0.29953 0.00000 0.29918 1.02157 D22 -1.68155 0.00418 0.60019 0.00000 0.60022 -1.08134 D23 0.46685 0.00228 0.53606 0.00000 0.53599 1.00284 D24 2.51491 0.00401 0.55791 0.00000 0.55790 3.07281 D25 -3.01322 -0.00967 -0.31163 0.00000 -0.31298 2.95699 D26 -0.15391 -0.00405 0.01606 0.00000 0.01520 -0.13871 D27 0.42704 -0.00613 -0.53087 0.00000 -0.53149 -0.10445 D28 -2.99684 -0.00050 -0.20319 0.00000 -0.20331 3.08304 D29 -3.07240 -0.01860 0.12250 0.00000 0.12145 -2.95095 D30 0.98082 -0.01585 0.17859 0.00000 0.17752 1.15834 D31 -1.18797 -0.00002 0.47292 0.00000 0.47247 -0.71549 D32 -0.28511 -0.00191 0.39898 0.00000 0.39893 0.11382 D33 -2.51507 0.00084 0.45507 0.00000 0.45499 -2.06008 D34 1.59933 0.01667 0.74940 0.00000 0.74995 2.34928 D35 -0.13810 -0.00309 0.15540 0.00000 0.15474 0.01664 D36 2.81283 0.00258 0.34069 0.00000 0.34001 -3.13034 D37 -3.01755 -0.00713 -0.15219 0.00000 -0.15269 3.11295 D38 -0.06661 -0.00146 0.03310 0.00000 0.03259 -0.03403 D39 -0.26419 0.00529 0.32991 0.00000 0.32994 0.06576 D40 3.02682 0.00217 0.13259 0.00000 0.13252 -3.12385 D41 3.08648 -0.00339 0.12681 0.00000 0.12626 -3.07045 D42 0.09429 -0.00651 -0.07051 0.00000 -0.07116 0.02314 D43 0.37998 -0.00961 -0.43189 0.00000 -0.43174 -0.05176 D44 -2.55395 -0.01326 -0.70016 0.00000 -0.70026 3.02898 D45 -2.90230 -0.00701 -0.24221 0.00000 -0.24244 3.13845 D46 0.44695 -0.01065 -0.51048 0.00000 -0.51096 -0.06400 D47 -0.10745 0.00789 0.07197 0.00000 0.07163 -0.03582 D48 2.32269 -0.01006 -0.13554 0.00000 -0.13566 2.18702 D49 -2.13089 -0.00357 -0.12691 0.00000 -0.12688 -2.25777 D50 2.84230 0.01035 0.32204 0.00000 0.32166 -3.11923 D51 -1.01075 -0.00759 0.11454 0.00000 0.11436 -0.89639 D52 0.81886 -0.00111 0.12317 0.00000 0.12314 0.94200 D53 -2.12688 -0.00179 -1.10403 0.00000 -1.10366 3.05264 D54 0.74826 0.01823 -0.89640 0.00000 -0.89604 -0.14778 D55 1.88422 -0.01358 -1.11626 0.00000 -1.11623 0.76798 D56 -1.52383 0.00644 -0.90863 0.00000 -0.90861 -2.43244 D57 0.10314 -0.01745 -1.33407 0.00000 -1.33446 -1.23132 D58 2.97827 0.00258 -1.12644 0.00000 -1.12683 1.85144 Item Value Threshold Converged? Maximum Force 0.153287 0.000450 NO RMS Force 0.024823 0.000300 NO Maximum Displacement 2.399826 0.001800 NO RMS Displacement 0.608468 0.001200 NO Predicted change in Energy=-1.130984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068267 -0.170505 0.069903 2 6 0 0.132947 -0.119471 1.557660 3 6 0 1.379356 -0.236838 2.156157 4 6 0 1.547862 0.034498 3.519683 5 6 0 0.474303 0.420628 4.369818 6 6 0 -0.787107 0.459401 3.864082 7 6 0 -1.036106 0.169206 2.434051 8 7 0 -2.171314 -1.048698 2.391365 9 8 0 -3.085435 -0.887896 3.166921 10 8 0 -2.017120 -1.919876 1.571958 11 1 0 -1.648003 0.960843 1.973717 12 1 0 -1.651146 0.646508 4.492816 13 1 0 0.664525 0.634983 5.416043 14 1 0 2.542938 -0.058972 3.948361 15 1 0 2.247580 -0.499912 1.562989 16 6 0 0.447287 1.191885 -0.510819 17 1 0 1.529296 1.280571 -0.389921 18 1 0 0.208770 1.210496 -1.579615 19 1 0 -0.030198 2.058955 -0.042361 20 6 0 0.624595 -1.354852 -0.625531 21 1 0 0.262733 -2.308131 -0.231361 22 1 0 0.406744 -1.320534 -1.697351 23 1 0 1.713278 -1.320523 -0.517770 24 1 0 -1.143322 -0.220625 -0.131243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502169 0.000000 3 C 2.540172 1.387628 0.000000 4 C 3.815086 2.423886 1.400435 0.000000 5 C 4.374139 2.883828 2.480258 1.422798 0.000000 6 C 3.912711 2.549740 2.845227 2.398172 1.359569 7 C 2.577075 1.489322 2.465068 2.805999 2.468146 8 N 3.253185 2.620714 3.649890 4.034685 3.615589 9 O 4.382861 3.679426 4.623838 4.737371 3.978810 10 O 3.019022 2.804363 3.835356 4.508026 4.417371 11 H 2.720298 2.124138 3.260771 3.669015 3.246123 12 H 4.768142 3.519212 3.927368 3.399293 2.140954 13 H 5.455915 3.967228 3.449334 2.176476 1.084767 14 H 4.676887 3.395169 2.144190 1.087510 2.164923 15 H 2.775061 2.148590 1.083914 2.145658 3.445315 16 C 1.568165 2.469224 3.165875 4.335406 4.941273 17 H 2.206642 2.775424 2.967748 4.103419 4.950518 18 H 2.169061 3.408380 4.173852 5.401757 6.007508 19 H 2.232609 2.707807 3.477210 4.390541 4.733493 20 C 1.538299 2.556209 3.091506 4.468278 5.303624 21 H 2.183979 2.829783 3.352215 4.605410 5.353666 22 H 2.161340 3.480318 4.119454 5.509601 6.312428 23 H 2.200410 2.871826 2.904438 4.261979 5.334340 24 H 1.094858 2.119313 3.405344 4.542776 4.825709 6 7 8 9 10 6 C 0.000000 7 C 1.480270 0.000000 8 N 2.521763 1.665476 0.000000 9 O 2.753826 2.419568 1.209529 0.000000 10 O 3.525298 2.463708 1.205883 2.179492 0.000000 11 H 2.136835 1.101369 2.118145 2.628265 2.931928 12 H 1.084841 2.201046 2.749617 2.483863 3.905339 13 H 2.132287 3.464299 4.474980 4.630325 5.338119 14 H 3.371203 3.892911 5.062407 5.742503 5.468490 15 H 3.927421 3.462523 4.529238 5.582488 4.494891 16 C 4.604347 3.452331 4.505547 5.507393 4.482669 17 H 4.912899 3.973819 5.182235 6.216841 5.164194 18 H 5.584778 4.329379 5.151450 6.146921 4.968525 19 H 4.288563 3.273472 4.490535 5.321455 4.731277 20 C 5.043911 3.800227 4.124621 5.325886 3.482365 21 H 5.053123 3.863756 3.793342 4.977511 2.932649 22 H 5.960116 4.622730 4.841268 6.003634 4.113722 23 H 5.349830 4.300193 4.860762 6.065621 4.317645 24 H 4.068408 2.596960 2.847108 3.885220 2.559663 11 12 13 14 15 11 H 0.000000 12 H 2.538636 0.000000 13 H 4.159757 2.492953 0.000000 14 H 4.743756 4.287712 2.482760 0.000000 15 H 4.180678 5.009814 4.317415 2.443698 0.000000 16 C 3.258303 5.453184 5.956930 5.083373 3.225510 17 H 3.972939 5.861601 5.905407 4.652154 2.738596 18 H 4.016977 6.375876 7.034071 6.133384 4.118034 19 H 2.808507 5.018994 5.683705 5.199279 3.783282 20 C 4.157311 5.948270 6.360947 5.126385 2.855630 21 H 4.381720 5.891576 6.380950 5.265750 3.229391 22 H 4.785751 6.813394 7.381793 6.166760 3.833004 23 H 4.765538 6.347797 6.335141 4.714464 2.299661 24 H 2.466055 4.731990 5.896843 5.500710 3.800874 16 17 18 19 20 16 C 0.000000 17 H 1.092348 0.000000 18 H 1.095245 1.778783 0.000000 19 H 1.095105 1.777274 1.772044 0.000000 20 C 2.555478 2.796328 2.768430 3.524616 0.000000 21 H 3.516002 3.808950 3.768480 4.380978 1.093186 22 H 2.778804 3.120135 2.541490 3.788252 1.094274 23 H 2.813357 2.610725 3.130035 3.832309 1.094541 24 H 2.160856 3.076262 2.444186 2.538391 2.157851 21 22 23 24 21 H 0.000000 22 H 1.773475 0.000000 23 H 1.778055 1.760240 0.000000 24 H 2.518868 2.462762 3.085343 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.768756 -0.490298 0.270280 2 6 0 -0.545026 0.344469 0.020954 3 6 0 -0.584908 1.567357 -0.633618 4 6 0 0.534967 2.408087 -0.650103 5 6 0 1.768253 2.065729 -0.028692 6 6 0 1.900422 0.840404 0.545360 7 6 0 0.759497 -0.101932 0.584005 8 7 0 1.294259 -1.517704 -0.111286 9 8 0 2.396926 -1.852780 0.255880 10 8 0 0.531823 -2.095711 -0.845284 11 1 0 0.602047 -0.485935 1.604184 12 1 0 2.848800 0.491795 0.940243 13 1 0 2.599168 2.762462 -0.058042 14 1 0 0.459569 3.362939 -1.165129 15 1 0 -1.500646 1.904990 -1.105102 16 6 0 -2.575962 0.208634 1.418780 17 1 0 -2.971562 1.170602 1.085102 18 1 0 -3.413948 -0.445173 1.683125 19 1 0 -1.975256 0.370047 2.320087 20 6 0 -2.657270 -0.702287 -0.967447 21 1 0 -2.102725 -1.197578 -1.768834 22 1 0 -3.508100 -1.334536 -0.695812 23 1 0 -3.065411 0.237889 -1.351519 24 1 0 -1.449037 -1.466622 0.648810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1381010 0.8721662 0.5961327 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.6026845267 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001534 0.001563 -0.004291 Ang= 0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975267 -0.016202 -0.059662 0.212207 Ang= -25.54 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.978777659 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599823 0.003445600 0.001443637 2 6 -0.000255892 -0.004066142 -0.002517351 3 6 -0.000435461 0.001520209 0.000159614 4 6 -0.000728133 -0.000807003 -0.000438428 5 6 0.001329761 0.000308829 0.000907155 6 6 -0.001452978 -0.002765127 -0.000621172 7 6 -0.002309251 0.000461561 0.000291898 8 7 -0.004918684 0.003892879 0.000177155 9 8 0.004038846 0.001356115 0.000006159 10 8 0.004643840 -0.001000261 -0.001198304 11 1 0.000463128 0.000358054 0.001182436 12 1 -0.000488474 0.000552061 0.000004143 13 1 0.000034405 -0.000149144 0.000010967 14 1 0.000032248 0.000052741 0.000125930 15 1 0.000211247 0.000504207 -0.000754362 16 6 -0.002432577 -0.001834464 -0.000458085 17 1 0.001058023 0.000346252 -0.000224904 18 1 0.000560982 0.000221563 0.000510209 19 1 -0.000130012 -0.000408627 0.000160710 20 6 0.000564969 -0.001557887 0.000594972 21 1 -0.000038656 -0.000234337 -0.000299081 22 1 -0.000732200 0.000191178 0.000530954 23 1 0.000347197 0.000232134 0.000390034 24 1 0.000037848 -0.000620390 0.000015714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918684 RMS 0.001494295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005645039 RMS 0.001093396 Search for a local minimum. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 ITU= 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00233 0.00238 0.00369 0.01052 Eigenvalues --- 0.01555 0.01785 0.01945 0.02027 0.02122 Eigenvalues --- 0.02191 0.02307 0.03671 0.04086 0.04657 Eigenvalues --- 0.05285 0.05312 0.05637 0.05670 0.05785 Eigenvalues --- 0.05905 0.07541 0.07761 0.11799 0.14989 Eigenvalues --- 0.15864 0.15968 0.15985 0.15996 0.15997 Eigenvalues --- 0.16023 0.16068 0.16183 0.16344 0.17122 Eigenvalues --- 0.17541 0.20089 0.20915 0.22010 0.22178 Eigenvalues --- 0.24102 0.27370 0.28358 0.29725 0.30835 Eigenvalues --- 0.31198 0.33138 0.34045 0.34097 0.34198 Eigenvalues --- 0.34302 0.34327 0.34441 0.34948 0.35093 Eigenvalues --- 0.35222 0.35414 0.35735 0.37376 0.42068 Eigenvalues --- 0.43617 0.45009 0.47984 0.54393 0.93663 Eigenvalues --- 1.03270 RFO step: Lambda=-6.94593181D-04 EMin= 8.15055673D-04 Quartic linear search produced a step of -0.04474. Iteration 1 RMS(Cart)= 0.03799474 RMS(Int)= 0.00055149 Iteration 2 RMS(Cart)= 0.00072161 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83869 -0.00261 -0.00011 -0.00022 -0.00033 2.83836 R2 2.96340 -0.00176 0.00008 -0.00297 -0.00289 2.96051 R3 2.90696 0.00056 0.00015 -0.00138 -0.00122 2.90574 R4 2.06898 -0.00001 -0.00001 -0.00028 -0.00029 2.06869 R5 2.62224 -0.00094 0.00006 -0.00208 -0.00205 2.62019 R6 2.81441 -0.00029 -0.00008 0.00244 0.00232 2.81673 R7 2.64644 0.00009 -0.00004 0.00159 0.00155 2.64799 R8 2.04830 0.00046 -0.00005 0.00087 0.00081 2.04911 R9 2.68870 0.00028 0.00008 -0.00181 -0.00169 2.68701 R10 2.05510 0.00008 -0.00001 0.00005 0.00005 2.05514 R11 2.56921 0.00125 -0.00020 0.00130 0.00114 2.57036 R12 2.04991 -0.00001 0.00000 0.00002 0.00002 2.04993 R13 2.79731 -0.00084 -0.00017 0.00209 0.00192 2.79922 R14 2.05005 0.00049 0.00005 0.00046 0.00051 2.05056 R15 3.14729 -0.00565 0.00000 -0.01947 -0.01947 3.12783 R16 2.08129 -0.00050 0.00002 -0.00085 -0.00084 2.08045 R17 2.28568 -0.00287 0.00001 0.00066 0.00067 2.28635 R18 2.27879 0.00213 0.00011 -0.00008 0.00002 2.27881 R19 2.06424 0.00105 -0.00007 0.00098 0.00090 2.06514 R20 2.06971 -0.00062 0.00008 -0.00087 -0.00079 2.06892 R21 2.06945 -0.00020 -0.00001 -0.00033 -0.00033 2.06912 R22 2.06582 0.00011 0.00001 0.00060 0.00061 2.06643 R23 2.06788 -0.00037 0.00003 -0.00043 -0.00041 2.06747 R24 2.06838 0.00039 -0.00003 0.00137 0.00134 2.06972 A1 1.86838 0.00116 -0.00033 0.00705 0.00671 1.87509 A2 1.99716 -0.00177 -0.00034 -0.00909 -0.00942 1.98774 A3 1.89129 0.00023 0.00046 0.00068 0.00113 1.89243 A4 1.93199 0.00080 -0.00025 -0.00029 -0.00053 1.93146 A5 1.86978 -0.00047 0.00035 -0.00151 -0.00117 1.86862 A6 1.90071 0.00010 0.00017 0.00355 0.00371 1.90442 A7 2.14673 0.00032 0.00036 -0.00594 -0.00550 2.14123 A8 2.07630 -0.00006 -0.00021 0.00550 0.00536 2.08165 A9 2.05744 -0.00027 -0.00012 -0.00033 -0.00065 2.05679 A10 2.10788 -0.00002 -0.00010 0.00281 0.00256 2.11044 A11 2.09900 -0.00048 -0.00005 -0.00151 -0.00152 2.09749 A12 2.07541 0.00051 0.00013 -0.00077 -0.00060 2.07481 A13 2.14546 0.00047 0.00005 0.00079 0.00079 2.14625 A14 2.06830 -0.00012 0.00009 -0.00159 -0.00147 2.06683 A15 2.06941 -0.00035 -0.00015 0.00080 0.00068 2.07009 A16 2.07778 -0.00052 -0.00003 -0.00078 -0.00083 2.07695 A17 2.09162 0.00019 -0.00009 0.00249 0.00240 2.09402 A18 2.11277 0.00033 0.00010 -0.00132 -0.00123 2.11154 A19 2.10579 -0.00066 -0.00007 0.00099 0.00082 2.10661 A20 2.12739 0.00057 -0.00002 0.00117 0.00114 2.12853 A21 2.04849 0.00011 0.00007 -0.00128 -0.00122 2.04727 A22 2.06512 0.00113 0.00017 0.00077 0.00081 2.06593 A23 1.95866 -0.00240 -0.00039 0.00039 -0.00001 1.95864 A24 1.90654 0.00042 -0.00010 0.00655 0.00648 1.91303 A25 1.85748 0.00040 0.00010 -0.01066 -0.01051 1.84698 A26 1.93513 -0.00037 0.00032 -0.00420 -0.00385 1.93127 A27 1.70744 0.00067 -0.00015 0.00805 0.00786 1.71529 A28 1.98393 -0.00138 -0.00019 -0.00467 -0.00489 1.97905 A29 2.04716 -0.00358 -0.00028 0.00195 0.00164 2.04881 A30 2.25027 0.00510 0.00049 0.00343 0.00390 2.25417 A31 1.93392 0.00057 0.00003 0.00152 0.00156 1.93548 A32 1.88026 0.00059 0.00018 0.00188 0.00206 1.88231 A33 1.96721 -0.00078 -0.00011 -0.00158 -0.00169 1.96552 A34 1.89899 -0.00055 -0.00008 -0.00170 -0.00178 1.89721 A35 1.89680 0.00007 0.00000 -0.00045 -0.00045 1.89635 A36 1.88498 0.00008 -0.00003 0.00028 0.00025 1.88523 A37 1.93829 0.00058 -0.00003 0.00185 0.00182 1.94011 A38 1.90603 -0.00094 -0.00021 -0.00110 -0.00131 1.90472 A39 1.95988 -0.00038 0.00003 0.00047 0.00050 1.96038 A40 1.89085 -0.00004 0.00005 -0.00202 -0.00197 1.88888 A41 1.89768 0.00004 0.00005 -0.00030 -0.00025 1.89743 A42 1.86865 0.00075 0.00012 0.00097 0.00108 1.86973 D1 -1.29054 -0.00043 -0.00123 -0.02394 -0.02517 -1.31570 D2 1.77008 -0.00045 -0.00086 -0.03524 -0.03609 1.73399 D3 0.85700 0.00030 -0.00201 -0.02511 -0.02713 0.82987 D4 -2.36557 0.00028 -0.00164 -0.03641 -0.03806 -2.40363 D5 2.98131 -0.00059 -0.00169 -0.02613 -0.02782 2.95349 D6 -0.24126 -0.00061 -0.00132 -0.03743 -0.03875 -0.28001 D7 1.16936 -0.00055 0.00025 -0.01200 -0.01175 1.15761 D8 -3.03836 -0.00052 0.00028 -0.01204 -0.01176 -3.05012 D9 -0.96057 -0.00050 0.00031 -0.01141 -0.01110 -0.97167 D10 -1.01804 0.00035 0.00106 -0.00527 -0.00421 -1.02226 D11 1.05741 0.00038 0.00109 -0.00531 -0.00422 1.05319 D12 3.13521 0.00040 0.00111 -0.00467 -0.00357 3.13164 D13 -3.08815 0.00006 0.00079 -0.00849 -0.00770 -3.09585 D14 -1.01269 0.00008 0.00082 -0.00852 -0.00770 -1.02039 D15 1.06510 0.00011 0.00084 -0.00789 -0.00705 1.05805 D16 1.03781 -0.00043 0.00139 -0.01212 -0.01074 1.02707 D17 3.12198 -0.00072 0.00129 -0.01418 -0.01289 3.10910 D18 -1.09123 -0.00064 0.00132 -0.01341 -0.01209 -1.10332 D19 -3.13258 0.00044 0.00053 -0.00960 -0.00907 3.14154 D20 -1.04841 0.00015 0.00044 -0.01166 -0.01122 -1.05962 D21 1.02157 0.00023 0.00047 -0.01089 -0.01042 1.01115 D22 -1.08134 0.00040 0.00091 -0.00946 -0.00855 -1.08989 D23 1.00284 0.00011 0.00081 -0.01152 -0.01070 0.99213 D24 3.07281 0.00019 0.00084 -0.01075 -0.00990 3.06291 D25 2.95699 0.00107 -0.00041 0.02571 0.02535 2.98234 D26 -0.13871 0.00071 0.00006 0.01207 0.01217 -0.12654 D27 -0.10445 0.00108 -0.00078 0.03664 0.03587 -0.06858 D28 3.08304 0.00072 -0.00030 0.02300 0.02268 3.10572 D29 -2.95095 -0.00154 0.00023 -0.02782 -0.02755 -2.97850 D30 1.15834 -0.00085 0.00032 -0.01361 -0.01326 1.14508 D31 -0.71549 -0.00068 0.00074 -0.02688 -0.02612 -0.74161 D32 0.11382 -0.00154 0.00061 -0.03882 -0.03819 0.07563 D33 -2.06008 -0.00084 0.00069 -0.02462 -0.02390 -2.08398 D34 2.34928 -0.00068 0.00111 -0.03788 -0.03677 2.31251 D35 0.01664 -0.00014 0.00026 -0.01198 -0.01173 0.00492 D36 -3.13034 -0.00028 0.00055 -0.01194 -0.01141 3.14144 D37 3.11295 0.00020 -0.00021 0.00146 0.00126 3.11422 D38 -0.03403 0.00005 0.00007 0.00150 0.00158 -0.03245 D39 0.06576 -0.00028 0.00050 -0.01193 -0.01146 0.05430 D40 -3.12385 -0.00030 0.00020 -0.00278 -0.00257 -3.12642 D41 -3.07045 -0.00013 0.00022 -0.01197 -0.01177 -3.08222 D42 0.02314 -0.00015 -0.00008 -0.00281 -0.00288 0.02025 D43 -0.05176 -0.00027 -0.00066 0.00858 0.00793 -0.04383 D44 3.02898 0.00006 -0.00106 0.02614 0.02512 3.05410 D45 3.13845 -0.00025 -0.00036 -0.00079 -0.00115 3.13729 D46 -0.06400 0.00008 -0.00075 0.01677 0.01604 -0.04797 D47 -0.03582 0.00119 0.00012 0.01631 0.01644 -0.01937 D48 2.18702 -0.00087 -0.00020 0.00782 0.00764 2.19466 D49 -2.25777 -0.00007 -0.00019 0.01025 0.01010 -2.24767 D50 -3.11923 0.00086 0.00050 -0.00055 -0.00005 -3.11928 D51 -0.89639 -0.00120 0.00018 -0.00904 -0.00885 -0.90524 D52 0.94200 -0.00040 0.00019 -0.00662 -0.00639 0.93561 D53 3.05264 -0.00086 -0.00169 0.05617 0.05445 3.10709 D54 -0.14778 0.00141 -0.00137 0.06776 0.06635 -0.08143 D55 0.76798 -0.00088 -0.00169 0.06336 0.06168 0.82966 D56 -2.43244 0.00139 -0.00138 0.07494 0.07358 -2.35886 D57 -1.23132 -0.00085 -0.00200 0.06783 0.06585 -1.16547 D58 1.85144 0.00141 -0.00169 0.07942 0.07775 1.92919 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.177790 0.001800 NO RMS Displacement 0.038061 0.001200 NO Predicted change in Energy=-3.641586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068758 -0.180753 0.067573 2 6 0 0.130076 -0.122291 1.555201 3 6 0 1.377743 -0.237658 2.148936 4 6 0 1.549519 0.009701 3.517449 5 6 0 0.479682 0.382470 4.376696 6 6 0 -0.781312 0.445162 3.870695 7 6 0 -1.033685 0.184722 2.434489 8 7 0 -2.184972 -1.003496 2.386763 9 8 0 -3.122428 -0.793814 3.122307 10 8 0 -2.013306 -1.911437 1.611936 11 1 0 -1.627453 0.998690 1.990715 12 1 0 -1.642944 0.645831 4.499018 13 1 0 0.670242 0.576231 5.426879 14 1 0 2.545944 -0.092959 3.940925 15 1 0 2.244886 -0.492952 1.550028 16 6 0 0.410544 1.188331 -0.524224 17 1 0 1.488757 1.312190 -0.396225 18 1 0 0.181674 1.189652 -1.594862 19 1 0 -0.096900 2.044833 -0.068403 20 6 0 0.660651 -1.351069 -0.612647 21 1 0 0.332036 -2.311224 -0.205368 22 1 0 0.437065 -1.339109 -1.683550 23 1 0 1.748678 -1.279461 -0.509480 24 1 0 -1.141544 -0.260453 -0.135301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501995 0.000000 3 C 2.535285 1.386543 0.000000 4 C 3.815329 2.425419 1.401258 0.000000 5 C 4.380245 2.887532 2.480723 1.421904 0.000000 6 C 3.919596 2.552282 2.844682 2.397328 1.360174 7 C 2.582043 1.490551 2.464737 2.806488 2.470131 8 N 3.245599 2.612942 3.651850 4.031308 3.602931 9 O 4.362585 3.672268 4.637705 4.756980 3.991533 10 O 3.026812 2.792552 3.819570 4.473865 4.372744 11 H 2.742096 2.129596 3.253428 3.660897 3.242322 12 H 4.774830 3.521316 3.927848 3.399993 2.142396 13 H 5.462719 3.971096 3.450780 2.177155 1.084777 14 H 4.674101 3.395431 2.144028 1.087535 2.164571 15 H 2.765518 2.147053 1.084344 2.146379 3.445629 16 C 1.566635 2.473945 3.180362 4.361371 4.967213 17 H 2.206772 2.777016 2.981979 4.125169 4.966225 18 H 2.168967 3.412734 4.181365 5.422085 6.033229 19 H 2.229914 2.717359 3.507268 4.439685 4.780670 20 C 1.537653 2.547738 3.062718 4.438409 5.285021 21 H 2.184958 2.816349 3.306951 4.552837 5.317245 22 H 2.159647 3.473384 4.097074 5.487006 6.300176 23 H 2.200732 2.867372 2.879257 4.232937 5.314798 24 H 1.094706 2.119883 3.400745 4.545040 4.837338 6 7 8 9 10 6 C 0.000000 7 C 1.481286 0.000000 8 N 2.504181 1.655175 0.000000 9 O 2.752448 2.406964 1.209883 0.000000 10 O 3.489034 2.455634 1.205896 2.181847 0.000000 11 H 2.134636 1.100927 2.115757 2.593940 2.959932 12 H 1.085111 2.201385 2.734171 2.481287 3.874536 13 H 2.132111 3.465695 4.459831 4.644612 5.286181 14 H 3.371222 3.893609 5.062219 5.769902 5.433029 15 H 3.927267 3.462736 4.537006 5.600950 4.488666 16 C 4.613907 3.441949 4.473774 5.450503 4.477364 17 H 4.910352 3.955609 5.157879 6.170766 5.166133 18 H 5.599457 4.326968 5.124866 6.091216 4.971745 19 H 4.306259 3.256079 4.436237 5.233773 4.706190 20 C 5.040442 3.809786 4.149077 5.345288 3.523184 21 H 5.044948 3.881209 3.842476 5.030833 2.993835 22 H 5.959672 4.630703 4.853366 6.005297 4.146335 23 H 5.344259 4.307241 4.892646 6.095360 4.364896 24 H 4.083584 2.610294 2.828721 3.849726 2.557060 11 12 13 14 15 11 H 0.000000 12 H 2.533048 0.000000 13 H 4.155129 2.493311 0.000000 14 H 4.734158 4.289995 2.484780 0.000000 15 H 4.173033 5.010847 4.318869 2.442748 0.000000 16 C 3.242578 5.453813 5.988133 5.112650 3.239452 17 H 3.937833 5.849358 5.926225 4.680059 2.760104 18 H 4.020668 6.384383 7.065397 6.154656 4.120477 19 H 2.770736 5.020836 5.739637 5.256376 3.813612 20 C 4.187395 5.951746 6.339594 5.086470 2.814840 21 H 4.429211 5.897115 6.338295 5.197483 3.169625 22 H 4.819518 6.818399 7.367570 6.134735 3.800029 23 H 4.779038 6.347826 6.312446 4.674347 2.259732 24 H 2.518232 4.748648 5.909353 5.499203 3.789762 16 17 18 19 20 16 C 0.000000 17 H 1.092826 0.000000 18 H 1.094828 1.777698 0.000000 19 H 1.094929 1.777229 1.771726 0.000000 20 C 2.553218 2.797418 2.765760 3.521681 0.000000 21 H 3.514928 3.808355 3.769541 4.379267 1.093510 22 H 2.780772 3.129321 2.543172 3.787464 1.094060 23 H 2.807279 2.607114 3.119307 3.827746 1.095251 24 H 2.158521 3.075675 2.446228 2.531818 2.159910 21 22 23 24 21 H 0.000000 22 H 1.772304 0.000000 23 H 1.778734 1.761343 0.000000 24 H 2.526264 2.460199 3.087357 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.767502 -0.507429 0.252689 2 6 0 -0.546918 0.338082 0.026246 3 6 0 -0.599501 1.578995 -0.590093 4 6 0 0.521947 2.418800 -0.614689 5 6 0 1.767493 2.063893 -0.027775 6 6 0 1.905647 0.831767 0.531558 7 6 0 0.762357 -0.108787 0.581088 8 7 0 1.297162 -1.506878 -0.125261 9 8 0 2.377203 -1.868553 0.282806 10 8 0 0.563051 -2.044686 -0.916479 11 1 0 0.618993 -0.492272 1.603060 12 1 0 2.855863 0.481037 0.920846 13 1 0 2.600572 2.757783 -0.062950 14 1 0 0.435488 3.383417 -1.109433 15 1 0 -1.524418 1.927248 -1.036244 16 6 0 -2.560720 0.123715 1.447180 17 1 0 -2.954246 1.106924 1.177539 18 1 0 -3.400675 -0.538923 1.679634 19 1 0 -1.950415 0.226459 2.350418 20 6 0 -2.668954 -0.643898 -0.985510 21 1 0 -2.123024 -1.083829 -1.824667 22 1 0 -3.511967 -1.298431 -0.744924 23 1 0 -3.087228 0.317095 -1.303495 24 1 0 -1.444208 -1.503287 0.572263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1409118 0.8698774 0.5990028 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.0788890643 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010600 -0.000965 -0.001274 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.979330982 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373089 0.002785898 0.001683987 2 6 -0.000008822 -0.000959928 -0.002253755 3 6 0.000072631 0.000704724 0.000735128 4 6 -0.000392615 -0.000760922 -0.000752917 5 6 0.000500580 0.000438376 0.000777970 6 6 -0.000454355 -0.000986632 -0.000694667 7 6 -0.001795098 -0.001337394 0.000810864 8 7 -0.004236961 0.005052831 0.000421356 9 8 0.002735502 0.000141685 -0.000216447 10 8 0.003752524 -0.001984257 -0.001375585 11 1 0.000807505 0.000383322 0.000528693 12 1 -0.000382055 -0.000011714 -0.000015686 13 1 0.000204824 -0.000212891 -0.000019536 14 1 0.000017000 0.000112424 0.000187414 15 1 -0.000062415 0.000379845 -0.000258772 16 6 -0.001669401 -0.001340939 0.000064242 17 1 0.000773711 0.000289139 -0.000140780 18 1 0.000331585 0.000075377 0.000333932 19 1 -0.000143233 -0.000223858 0.000163908 20 6 0.000339570 -0.001951979 -0.000053205 21 1 -0.000027087 -0.000111288 -0.000252546 22 1 -0.000487837 0.000094058 0.000295072 23 1 -0.000245631 0.000290174 0.000106869 24 1 -0.000003010 -0.000866051 -0.000075539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052831 RMS 0.001241763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836380 RMS 0.000867494 Search for a local minimum. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 15 DE= -5.53D-04 DEPred=-3.64D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 9.0563D-01 6.4063D-01 Trust test= 1.52D+00 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00230 0.00233 0.00318 0.00862 Eigenvalues --- 0.01490 0.01733 0.01958 0.02037 0.02118 Eigenvalues --- 0.02297 0.02322 0.03674 0.03780 0.04613 Eigenvalues --- 0.05256 0.05309 0.05442 0.05645 0.05729 Eigenvalues --- 0.05773 0.07475 0.07744 0.11732 0.15364 Eigenvalues --- 0.15855 0.15960 0.15988 0.15998 0.15999 Eigenvalues --- 0.16007 0.16123 0.16161 0.16332 0.17113 Eigenvalues --- 0.18156 0.19785 0.20657 0.21998 0.22039 Eigenvalues --- 0.24052 0.27531 0.28361 0.29159 0.30770 Eigenvalues --- 0.31224 0.33022 0.33334 0.34081 0.34180 Eigenvalues --- 0.34295 0.34312 0.34390 0.34697 0.35087 Eigenvalues --- 0.35195 0.35414 0.35575 0.36862 0.42126 Eigenvalues --- 0.43382 0.46477 0.47920 0.53634 0.92693 Eigenvalues --- 1.04876 RFO step: Lambda=-6.59540263D-04 EMin= 7.36276114D-04 Quartic linear search produced a step of 1.46662. Iteration 1 RMS(Cart)= 0.07642442 RMS(Int)= 0.00562445 Iteration 2 RMS(Cart)= 0.00646951 RMS(Int)= 0.00018634 Iteration 3 RMS(Cart)= 0.00008466 RMS(Int)= 0.00016547 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83836 -0.00196 -0.00048 -0.00271 -0.00319 2.83517 R2 2.96051 -0.00142 -0.00424 -0.00398 -0.00822 2.95229 R3 2.90574 0.00103 -0.00179 0.00272 0.00093 2.90667 R4 2.06869 0.00008 -0.00042 -0.00086 -0.00128 2.06742 R5 2.62019 -0.00023 -0.00301 -0.00084 -0.00400 2.61619 R6 2.81673 -0.00081 0.00341 -0.00032 0.00290 2.81963 R7 2.64799 -0.00020 0.00228 0.00000 0.00232 2.65031 R8 2.04911 0.00000 0.00119 -0.00094 0.00025 2.04936 R9 2.68701 0.00037 -0.00248 -0.00067 -0.00296 2.68405 R10 2.05514 0.00008 0.00007 0.00021 0.00028 2.05542 R11 2.57036 0.00078 0.00168 0.00122 0.00305 2.57341 R12 2.04993 -0.00002 0.00003 -0.00005 -0.00002 2.04991 R13 2.79922 -0.00062 0.00281 0.00130 0.00408 2.80330 R14 2.05056 0.00029 0.00075 0.00055 0.00130 2.05187 R15 3.12783 -0.00384 -0.02855 -0.01782 -0.04637 3.08146 R16 2.08045 -0.00037 -0.00123 -0.00121 -0.00243 2.07802 R17 2.28635 -0.00223 0.00098 -0.00002 0.00096 2.28731 R18 2.27881 0.00291 0.00004 0.00311 0.00314 2.28196 R19 2.06514 0.00078 0.00133 0.00157 0.00290 2.06804 R20 2.06892 -0.00040 -0.00116 -0.00067 -0.00183 2.06710 R21 2.06912 -0.00004 -0.00049 0.00036 -0.00013 2.06899 R22 2.06643 0.00001 0.00090 0.00020 0.00109 2.06753 R23 2.06747 -0.00019 -0.00060 0.00004 -0.00055 2.06692 R24 2.06972 -0.00022 0.00197 -0.00170 0.00026 2.06998 A1 1.87509 0.00013 0.00984 0.00220 0.01200 1.88709 A2 1.98774 -0.00044 -0.01382 0.01079 -0.00318 1.98457 A3 1.89243 0.00007 0.00166 -0.00701 -0.00538 1.88704 A4 1.93146 0.00085 -0.00078 0.01120 0.01042 1.94188 A5 1.86862 -0.00004 -0.00171 -0.00287 -0.00454 1.86408 A6 1.90442 -0.00055 0.00545 -0.01514 -0.00971 1.89472 A7 2.14123 0.00175 -0.00806 0.00729 -0.00037 2.14086 A8 2.08165 -0.00165 0.00786 -0.00613 0.00211 2.08376 A9 2.05679 -0.00008 -0.00095 0.00084 -0.00101 2.05578 A10 2.11044 -0.00016 0.00375 0.00021 0.00318 2.11362 A11 2.09749 -0.00016 -0.00223 0.00082 -0.00124 2.09624 A12 2.07481 0.00032 -0.00088 -0.00078 -0.00150 2.07332 A13 2.14625 0.00032 0.00116 0.00092 0.00181 2.14806 A14 2.06683 0.00003 -0.00216 -0.00065 -0.00267 2.06416 A15 2.07009 -0.00035 0.00100 -0.00028 0.00086 2.07094 A16 2.07695 -0.00040 -0.00122 -0.00089 -0.00227 2.07467 A17 2.09402 -0.00006 0.00353 -0.00047 0.00309 2.09711 A18 2.11154 0.00046 -0.00180 0.00124 -0.00052 2.11102 A19 2.10661 -0.00043 0.00120 0.00066 0.00141 2.10801 A20 2.12853 0.00046 0.00167 0.00281 0.00457 2.13310 A21 2.04727 -0.00002 -0.00179 -0.00379 -0.00550 2.04177 A22 2.06593 0.00080 0.00118 -0.00061 -0.00003 2.06590 A23 1.95864 -0.00235 -0.00002 0.00266 0.00260 1.96125 A24 1.91303 0.00003 0.00951 -0.00413 0.00544 1.91847 A25 1.84698 0.00114 -0.01541 -0.00355 -0.01869 1.82829 A26 1.93127 -0.00023 -0.00565 -0.00473 -0.01013 1.92115 A27 1.71529 0.00054 0.01153 0.01283 0.02414 1.73944 A28 1.97905 0.00030 -0.00717 0.00277 -0.00465 1.97440 A29 2.04881 -0.00330 0.00241 0.00028 0.00244 2.05125 A30 2.25417 0.00308 0.00572 -0.00217 0.00329 2.25747 A31 1.93548 0.00046 0.00228 0.00180 0.00408 1.93956 A32 1.88231 0.00025 0.00302 -0.00035 0.00266 1.88498 A33 1.96552 -0.00056 -0.00247 -0.00176 -0.00422 1.96130 A34 1.89721 -0.00033 -0.00261 0.00001 -0.00261 1.89460 A35 1.89635 0.00005 -0.00067 -0.00018 -0.00084 1.89551 A36 1.88523 0.00012 0.00037 0.00050 0.00087 1.88610 A37 1.94011 0.00044 0.00267 0.00295 0.00561 1.94572 A38 1.90472 -0.00060 -0.00193 -0.00088 -0.00280 1.90192 A39 1.96038 -0.00037 0.00074 -0.00054 0.00019 1.96057 A40 1.88888 -0.00006 -0.00288 -0.00210 -0.00498 1.88391 A41 1.89743 0.00012 -0.00037 0.00214 0.00175 1.89918 A42 1.86973 0.00048 0.00159 -0.00182 -0.00023 1.86950 D1 -1.31570 -0.00049 -0.03691 0.00027 -0.03662 -1.35232 D2 1.73399 -0.00025 -0.05294 0.02642 -0.02650 1.70749 D3 0.82987 0.00040 -0.03979 0.02333 -0.01648 0.81338 D4 -2.40363 0.00064 -0.05582 0.04948 -0.00637 -2.41000 D5 2.95349 -0.00054 -0.04081 0.00604 -0.03476 2.91873 D6 -0.28001 -0.00031 -0.05683 0.03219 -0.02465 -0.30465 D7 1.15761 -0.00004 -0.01724 -0.00756 -0.02475 1.13286 D8 -3.05012 -0.00002 -0.01724 -0.00673 -0.02392 -3.07404 D9 -0.97167 -0.00003 -0.01629 -0.00740 -0.02363 -0.99531 D10 -1.02226 -0.00013 -0.00618 -0.02977 -0.03600 -1.05826 D11 1.05319 -0.00011 -0.00619 -0.02894 -0.03516 1.01803 D12 3.13164 -0.00013 -0.00523 -0.02960 -0.03488 3.09676 D13 -3.09585 0.00009 -0.01129 -0.01605 -0.02734 -3.12319 D14 -1.02039 0.00011 -0.01130 -0.01521 -0.02651 -1.04690 D15 1.05805 0.00009 -0.01034 -0.01588 -0.02622 1.03183 D16 1.02707 -0.00029 -0.01575 -0.04090 -0.05663 0.97044 D17 3.10910 -0.00047 -0.01890 -0.04225 -0.06114 3.04796 D18 -1.10332 -0.00050 -0.01773 -0.04543 -0.06315 -1.16647 D19 3.14154 0.00021 -0.01330 -0.02204 -0.03533 3.10621 D20 -1.05962 0.00003 -0.01645 -0.02339 -0.03984 -1.09946 D21 1.01115 0.00000 -0.01528 -0.02657 -0.04185 0.96930 D22 -1.08989 0.00032 -0.01254 -0.02814 -0.04069 -1.13058 D23 0.99213 0.00014 -0.01570 -0.02948 -0.04520 0.94693 D24 3.06291 0.00011 -0.01452 -0.03267 -0.04721 3.01569 D25 2.98234 0.00066 0.03718 0.03806 0.07537 3.05771 D26 -0.12654 0.00050 0.01785 0.02906 0.04697 -0.07957 D27 -0.06858 0.00051 0.05260 0.01261 0.06525 -0.00333 D28 3.10572 0.00035 0.03327 0.00361 0.03685 -3.14061 D29 -2.97850 -0.00111 -0.04040 -0.03667 -0.07696 -3.05546 D30 1.14508 -0.00124 -0.01944 -0.03356 -0.05290 1.09218 D31 -0.74161 -0.00071 -0.03831 -0.04797 -0.08627 -0.82788 D32 0.07563 -0.00079 -0.05601 -0.01141 -0.06732 0.00831 D33 -2.08398 -0.00092 -0.03506 -0.00831 -0.04325 -2.12723 D34 2.31251 -0.00039 -0.05392 -0.02272 -0.07662 2.23589 D35 0.00492 -0.00005 -0.01720 -0.00311 -0.02036 -0.01544 D36 3.14144 -0.00012 -0.01673 -0.00503 -0.02181 3.11963 D37 3.11422 0.00010 0.00185 0.00580 0.00768 3.12190 D38 -0.03245 0.00003 0.00232 0.00389 0.00622 -0.02622 D39 0.05430 -0.00011 -0.01680 -0.00842 -0.02529 0.02901 D40 -3.12642 -0.00025 -0.00377 -0.01186 -0.01561 3.14115 D41 -3.08222 -0.00004 -0.01726 -0.00650 -0.02382 -3.10603 D42 0.02025 -0.00018 -0.00423 -0.00994 -0.01414 0.00611 D43 -0.04383 -0.00022 0.01163 0.00921 0.02084 -0.02299 D44 3.05410 -0.00021 0.03684 0.00019 0.03716 3.09125 D45 3.13729 -0.00006 -0.00169 0.01273 0.01100 -3.13489 D46 -0.04797 -0.00005 0.02352 0.00371 0.02732 -0.02065 D47 -0.01937 0.00067 0.02412 0.00046 0.02457 0.00519 D48 2.19466 -0.00092 0.01121 0.00049 0.01175 2.20641 D49 -2.24767 0.00014 0.01481 0.01157 0.02655 -2.22112 D50 -3.11928 0.00065 -0.00007 0.00891 0.00884 -3.11044 D51 -0.90524 -0.00094 -0.01298 0.00894 -0.00398 -0.90922 D52 0.93561 0.00012 -0.00937 0.02002 0.01082 0.94644 D53 3.10709 -0.00044 0.07985 0.09793 0.17756 -2.99854 D54 -0.08143 0.00148 0.09731 0.11572 0.21280 0.13137 D55 0.82966 -0.00067 0.09046 0.09957 0.19009 1.01975 D56 -2.35886 0.00125 0.10791 0.11735 0.22533 -2.13353 D57 -1.16547 -0.00096 0.09658 0.10085 0.19759 -0.96789 D58 1.92919 0.00096 0.11403 0.11864 0.23283 2.16202 Item Value Threshold Converged? Maximum Force 0.003836 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.343210 0.001800 NO RMS Displacement 0.077356 0.001200 NO Predicted change in Energy=-6.532650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061761 -0.183751 0.070517 2 6 0 0.141252 -0.097581 1.554526 3 6 0 1.388838 -0.202970 2.145343 4 6 0 1.554647 -0.018454 3.525715 5 6 0 0.481528 0.301729 4.399358 6 6 0 -0.775790 0.404103 3.886387 7 6 0 -1.021626 0.214516 2.435791 8 7 0 -2.183758 -0.926647 2.357231 9 8 0 -3.197131 -0.614078 2.940688 10 8 0 -1.937022 -1.932687 1.736583 11 1 0 -1.578063 1.072713 2.031956 12 1 0 -1.641699 0.600770 4.511276 13 1 0 0.663599 0.433730 5.460556 14 1 0 2.551981 -0.132401 3.944521 15 1 0 2.260155 -0.427663 1.540027 16 6 0 0.360900 1.182686 -0.557928 17 1 0 1.431584 1.364547 -0.423071 18 1 0 0.147043 1.142304 -1.629920 19 1 0 -0.192924 2.026033 -0.132759 20 6 0 0.685040 -1.355693 -0.588819 21 1 0 0.418318 -2.311150 -0.127309 22 1 0 0.408932 -1.403517 -1.646081 23 1 0 1.772715 -1.233575 -0.544912 24 1 0 -1.132562 -0.301825 -0.120124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500307 0.000000 3 C 2.531701 1.384429 0.000000 4 C 3.818179 2.426836 1.402485 0.000000 5 C 4.389729 2.892803 2.481636 1.420336 0.000000 6 C 3.926356 2.555431 2.843481 2.395742 1.361789 7 C 2.583501 1.492085 2.463532 2.807025 2.474403 8 N 3.206841 2.595642 3.651308 4.020677 3.575324 9 O 4.272424 3.651440 4.672546 4.824564 4.061890 10 O 3.057966 2.778486 3.770988 4.365436 4.234663 11 H 2.779409 2.133910 3.231520 3.638108 3.231241 12 H 4.778286 3.522638 3.927823 3.401676 2.147102 13 H 5.473568 3.976457 3.452824 2.177625 1.084765 14 H 4.673562 3.394835 2.143577 1.087684 2.163821 15 H 2.758667 2.144508 1.084475 2.146659 3.445475 16 C 1.562285 2.479876 3.206926 4.420849 5.036399 17 H 2.207019 2.777348 3.009267 4.185778 5.028718 18 H 2.166450 3.417315 4.195763 5.468938 6.096773 19 H 2.222987 2.732826 3.558114 4.540745 4.895732 20 C 1.538143 2.544107 3.049548 4.412914 5.260264 21 H 2.189850 2.793784 3.248274 4.460077 5.227031 22 H 2.157798 3.467133 4.095904 5.475266 6.281757 23 H 2.201405 2.891331 2.906369 4.253713 5.335741 24 H 1.094030 2.113947 3.391102 4.538010 4.836867 6 7 8 9 10 6 C 0.000000 7 C 1.483444 0.000000 8 N 2.468114 1.630637 0.000000 9 O 2.791761 2.382081 1.210390 0.000000 10 O 3.380933 2.436662 1.207560 2.185515 0.000000 11 H 2.128284 1.099640 2.114264 2.508473 3.041139 12 H 1.085801 2.200300 2.695688 2.522294 3.768891 13 H 2.133244 3.469473 4.425912 4.727882 5.121634 14 H 3.371242 3.894519 5.057424 5.855935 5.316687 15 H 3.926092 3.461917 4.545896 5.637248 4.463185 16 C 4.652976 3.436726 4.407122 5.303608 4.500086 17 H 4.936231 3.938769 5.103954 6.054323 5.184916 18 H 5.641472 4.330888 5.060689 5.929489 5.013207 19 H 4.373091 3.250506 4.345319 5.043959 4.712514 20 C 5.025771 3.811368 4.134404 5.298930 3.551848 21 H 4.990817 3.875811 3.854944 5.036282 3.027368 22 H 5.939635 4.618031 4.793325 5.887729 4.150414 23 H 5.367800 4.334731 4.916332 6.101848 4.410909 24 H 4.083840 2.609907 2.762735 3.705201 2.598890 11 12 13 14 15 11 H 0.000000 12 H 2.524640 0.000000 13 H 4.145919 2.498687 0.000000 14 H 4.708234 4.294846 2.486937 0.000000 15 H 4.150306 5.011033 4.319900 2.440067 0.000000 16 C 3.237155 5.481410 6.072455 5.177097 3.256042 17 H 3.894907 5.863122 6.006104 4.751000 2.784295 18 H 4.048478 6.419279 7.144492 6.203466 4.120510 19 H 2.741062 5.069259 5.878285 5.368198 3.851809 20 C 4.229332 5.937375 6.308521 5.053026 2.806102 21 H 4.483135 5.851446 6.230471 5.087166 3.117675 22 H 4.858789 6.792297 7.344701 6.120721 3.811903 23 H 4.815281 6.370877 6.330537 4.687733 2.287808 24 H 2.592157 4.745921 5.908573 5.488707 3.779215 16 17 18 19 20 16 C 0.000000 17 H 1.094360 0.000000 18 H 1.093862 1.776491 0.000000 19 H 1.094862 1.777884 1.771453 0.000000 20 C 2.559177 2.825686 2.759225 3.523476 0.000000 21 H 3.520742 3.824256 3.775948 4.380047 1.094089 22 H 2.806213 3.194331 2.559307 3.796603 1.093767 23 H 2.798519 2.623253 3.076500 3.828662 1.095389 24 H 2.150785 3.073014 2.449977 2.510380 2.152670 21 22 23 24 21 H 0.000000 22 H 1.769337 0.000000 23 H 1.780435 1.761067 0.000000 24 H 2.538241 2.432792 3.080461 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.766541 -0.499627 0.219992 2 6 0 -0.544487 0.354845 0.054509 3 6 0 -0.590767 1.627980 -0.487365 4 6 0 0.553957 2.436831 -0.535649 5 6 0 1.814890 2.026693 -0.026542 6 6 0 1.934828 0.778896 0.505516 7 6 0 0.764665 -0.129709 0.581431 8 7 0 1.257127 -1.502790 -0.147339 9 8 0 2.233164 -1.993741 0.373585 10 8 0 0.617487 -1.892199 -1.094662 11 1 0 0.640763 -0.500472 1.609239 12 1 0 2.882727 0.392805 0.867985 13 1 0 2.670076 2.691120 -0.089076 14 1 0 0.470195 3.421421 -0.990208 15 1 0 -1.523085 2.018310 -0.880446 16 6 0 -2.552352 0.012925 1.469202 17 1 0 -2.929193 1.027804 1.309087 18 1 0 -3.404768 -0.653638 1.629248 19 1 0 -1.941114 0.006536 2.377536 20 6 0 -2.666273 -0.540182 -1.026892 21 1 0 -2.110450 -0.864658 -1.911655 22 1 0 -3.476818 -1.254762 -0.857420 23 1 0 -3.130196 0.429588 -1.237124 24 1 0 -1.440741 -1.518915 0.447605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1365194 0.8731139 0.6072446 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 711.2470939023 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.021039 0.002094 0.007072 Ang= -2.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.979982085 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001970642 0.001628584 0.001087808 2 6 0.000357421 0.000373787 -0.001320776 3 6 0.000890858 -0.000127963 0.001040922 4 6 0.000325235 -0.000332500 -0.001230336 5 6 -0.001609506 0.000461265 0.000499911 6 6 0.001019919 0.000613871 -0.000030397 7 6 -0.000230861 -0.002746263 0.001834461 8 7 -0.003071686 0.005401539 -0.000305446 9 8 0.000384186 -0.001055551 0.000359721 10 8 0.002656279 -0.002533886 -0.001440252 11 1 0.000868571 0.000421323 -0.000625756 12 1 -0.000039265 -0.000296812 0.000156434 13 1 0.000406589 0.000092327 -0.000090139 14 1 -0.000104045 0.000051294 0.000301837 15 1 -0.000079747 -0.000033242 -0.000127458 16 6 0.000499107 -0.000533070 0.000500961 17 1 -0.000063195 0.000087246 -0.000256528 18 1 0.000060891 0.000007937 -0.000185665 19 1 -0.000065736 -0.000100845 0.000096237 20 6 0.001288362 -0.001729436 -0.000402511 21 1 -0.000099405 0.000461451 -0.000000845 22 1 -0.000294692 0.000416540 -0.000055088 23 1 -0.000293254 0.000179809 0.000377078 24 1 -0.000835385 -0.000707403 -0.000184172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401539 RMS 0.001141980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003394532 RMS 0.000726706 Search for a local minimum. Step number 16 out of a maximum of 134 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 15 16 DE= -6.51D-04 DEPred=-6.53D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 1.0774D+00 1.7575D+00 Trust test= 9.97D-01 RLast= 5.86D-01 DXMaxT set to 1.08D+00 ITU= 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00101 0.00232 0.00240 0.00315 0.00717 Eigenvalues --- 0.01457 0.01745 0.01955 0.02039 0.02119 Eigenvalues --- 0.02295 0.02320 0.03733 0.03887 0.04659 Eigenvalues --- 0.05186 0.05292 0.05344 0.05655 0.05726 Eigenvalues --- 0.05752 0.07306 0.07771 0.11628 0.15370 Eigenvalues --- 0.15829 0.15927 0.15999 0.16003 0.16012 Eigenvalues --- 0.16035 0.16108 0.16166 0.16341 0.17268 Eigenvalues --- 0.18172 0.19439 0.20640 0.21980 0.21999 Eigenvalues --- 0.23992 0.27422 0.28342 0.28712 0.30769 Eigenvalues --- 0.31534 0.32941 0.33249 0.34086 0.34196 Eigenvalues --- 0.34295 0.34312 0.34393 0.34710 0.35087 Eigenvalues --- 0.35192 0.35414 0.35525 0.36904 0.42162 Eigenvalues --- 0.43087 0.45625 0.46613 0.53713 0.92691 Eigenvalues --- 1.03993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.14593034D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06074 -0.06074 Iteration 1 RMS(Cart)= 0.05646252 RMS(Int)= 0.00169406 Iteration 2 RMS(Cart)= 0.00198110 RMS(Int)= 0.00005434 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00005422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83517 -0.00070 -0.00019 -0.00064 -0.00083 2.83434 R2 2.95229 -0.00042 -0.00050 -0.00815 -0.00865 2.94364 R3 2.90667 0.00084 0.00006 0.00828 0.00834 2.91501 R4 2.06742 0.00093 -0.00008 -0.00083 -0.00091 2.06651 R5 2.61619 0.00063 -0.00024 0.00124 0.00096 2.61715 R6 2.81963 -0.00094 0.00018 0.00694 0.00709 2.82672 R7 2.65031 -0.00035 0.00014 -0.00179 -0.00166 2.64866 R8 2.04936 0.00002 0.00002 0.00066 0.00067 2.05004 R9 2.68405 0.00093 -0.00018 0.00170 0.00155 2.68560 R10 2.05542 0.00002 0.00002 0.00017 0.00019 2.05561 R11 2.57341 -0.00062 0.00019 -0.00094 -0.00072 2.57269 R12 2.04991 -0.00001 0.00000 -0.00008 -0.00009 2.04982 R13 2.80330 0.00006 0.00025 0.00307 0.00333 2.80663 R14 2.05187 0.00007 0.00008 0.00013 0.00021 2.05208 R15 3.08146 -0.00118 -0.00282 -0.03552 -0.03834 3.04312 R16 2.07802 0.00012 -0.00015 0.00140 0.00125 2.07927 R17 2.28731 -0.00042 0.00006 0.00062 0.00068 2.28799 R18 2.28196 0.00339 0.00019 0.00517 0.00536 2.28732 R19 2.06804 -0.00008 0.00018 0.00086 0.00104 2.06908 R20 2.06710 0.00017 -0.00011 -0.00038 -0.00049 2.06661 R21 2.06899 -0.00001 -0.00001 -0.00022 -0.00023 2.06876 R22 2.06753 -0.00038 0.00007 -0.00108 -0.00101 2.06651 R23 2.06692 0.00011 -0.00003 0.00018 0.00014 2.06706 R24 2.06998 -0.00026 0.00002 -0.00049 -0.00047 2.06951 A1 1.88709 0.00009 0.00073 0.01550 0.01620 1.90329 A2 1.98457 -0.00027 -0.00019 -0.01679 -0.01700 1.96756 A3 1.88704 0.00015 -0.00033 0.00336 0.00286 1.88991 A4 1.94188 -0.00007 0.00063 -0.00113 -0.00042 1.94146 A5 1.86408 0.00025 -0.00028 0.00478 0.00445 1.86853 A6 1.89472 -0.00010 -0.00059 -0.00436 -0.00497 1.88974 A7 2.14086 0.00180 -0.00002 -0.00367 -0.00361 2.13725 A8 2.08376 -0.00201 0.00013 0.00618 0.00638 2.09015 A9 2.05578 0.00022 -0.00006 -0.00264 -0.00286 2.05293 A10 2.11362 -0.00056 0.00019 0.00168 0.00171 2.11533 A11 2.09624 0.00012 -0.00008 -0.00206 -0.00210 2.09415 A12 2.07332 0.00044 -0.00009 0.00042 0.00037 2.07368 A13 2.14806 0.00020 0.00011 0.00156 0.00160 2.14966 A14 2.06416 0.00023 -0.00016 0.00031 0.00017 2.06434 A15 2.07094 -0.00043 0.00005 -0.00187 -0.00179 2.06915 A16 2.07467 -0.00002 -0.00014 -0.00069 -0.00084 2.07383 A17 2.09711 -0.00040 0.00019 -0.00114 -0.00095 2.09616 A18 2.11102 0.00042 -0.00003 0.00197 0.00194 2.11295 A19 2.10801 -0.00025 0.00009 0.00060 0.00061 2.10863 A20 2.13310 0.00002 0.00028 -0.00012 0.00013 2.13323 A21 2.04177 0.00022 -0.00033 -0.00014 -0.00049 2.04128 A22 2.06590 0.00040 0.00000 -0.00021 -0.00042 2.06548 A23 1.96125 -0.00233 0.00016 0.00045 0.00061 1.96186 A24 1.91847 -0.00033 0.00033 -0.01626 -0.01606 1.90241 A25 1.82829 0.00214 -0.00114 0.01331 0.01223 1.84052 A26 1.92115 -0.00014 -0.00062 -0.01345 -0.01431 1.90684 A27 1.73944 0.00031 0.00147 0.02087 0.02241 1.76185 A28 1.97440 0.00241 -0.00028 0.01452 0.01410 1.98851 A29 2.05125 -0.00328 0.00015 -0.00698 -0.00697 2.04428 A30 2.25747 0.00089 0.00020 -0.00724 -0.00718 2.25029 A31 1.93956 0.00034 0.00025 0.00771 0.00796 1.94752 A32 1.88498 0.00003 0.00016 0.00193 0.00208 1.88706 A33 1.96130 -0.00028 -0.00026 -0.00448 -0.00473 1.95657 A34 1.89460 -0.00020 -0.00016 -0.00532 -0.00549 1.88911 A35 1.89551 0.00001 -0.00005 -0.00034 -0.00038 1.89513 A36 1.88610 0.00008 0.00005 0.00021 0.00027 1.88637 A37 1.94572 -0.00022 0.00034 0.00049 0.00083 1.94655 A38 1.90192 -0.00056 -0.00017 -0.00575 -0.00593 1.89599 A39 1.96057 -0.00036 0.00001 -0.00326 -0.00325 1.95732 A40 1.88391 0.00040 -0.00030 0.00033 0.00002 1.88393 A41 1.89918 0.00029 0.00011 0.00243 0.00254 1.90172 A42 1.86950 0.00050 -0.00001 0.00610 0.00608 1.87558 D1 -1.35232 0.00009 -0.00222 0.07143 0.06926 -1.28306 D2 1.70749 0.00026 -0.00161 0.06941 0.06786 1.77535 D3 0.81338 -0.00012 -0.00100 0.06999 0.06895 0.88234 D4 -2.41000 0.00005 -0.00039 0.06797 0.06755 -2.34244 D5 2.91873 -0.00032 -0.00211 0.05609 0.05396 2.97268 D6 -0.30465 -0.00015 -0.00150 0.05407 0.05255 -0.25210 D7 1.13286 -0.00017 -0.00150 -0.01049 -0.01201 1.12085 D8 -3.07404 -0.00020 -0.00145 -0.01128 -0.01274 -3.08678 D9 -0.99531 -0.00024 -0.00144 -0.01246 -0.01390 -1.00921 D10 -1.05826 0.00016 -0.00219 0.00058 -0.00162 -1.05988 D11 1.01803 0.00013 -0.00214 -0.00021 -0.00235 1.01568 D12 3.09676 0.00009 -0.00212 -0.00139 -0.00351 3.09325 D13 -3.12319 0.00017 -0.00166 0.00357 0.00193 -3.12126 D14 -1.04690 0.00015 -0.00161 0.00278 0.00119 -1.04571 D15 1.03183 0.00010 -0.00159 0.00161 0.00003 1.03186 D16 0.97044 0.00007 -0.00344 0.01268 0.00926 0.97970 D17 3.04796 0.00008 -0.00371 0.00970 0.00601 3.05397 D18 -1.16647 0.00011 -0.00384 0.01153 0.00771 -1.15875 D19 3.10621 -0.00006 -0.00215 0.01984 0.01770 3.12391 D20 -1.09946 -0.00006 -0.00242 0.01686 0.01445 -1.08501 D21 0.96930 -0.00002 -0.00254 0.01868 0.01615 0.98545 D22 -1.13058 0.00013 -0.00247 0.02235 0.01985 -1.11073 D23 0.94693 0.00014 -0.00275 0.01937 0.01660 0.96353 D24 3.01569 0.00018 -0.00287 0.02120 0.01830 3.03399 D25 3.05771 -0.00018 0.00458 0.02570 0.03031 3.08802 D26 -0.07957 -0.00001 0.00285 0.01569 0.01855 -0.06102 D27 -0.00333 -0.00024 0.00396 0.02729 0.03127 0.02793 D28 -3.14061 -0.00008 0.00224 0.01728 0.01952 -3.12110 D29 -3.05546 -0.00013 -0.00467 -0.02935 -0.03403 -3.08949 D30 1.09218 -0.00137 -0.00321 -0.04830 -0.05150 1.04068 D31 -0.82788 -0.00031 -0.00524 -0.06445 -0.06964 -0.89753 D32 0.00831 0.00011 -0.00409 -0.03134 -0.03543 -0.02712 D33 -2.12723 -0.00113 -0.00263 -0.05030 -0.05290 -2.18014 D34 2.23589 -0.00007 -0.00465 -0.06645 -0.07104 2.16484 D35 -0.01544 0.00014 -0.00124 -0.00843 -0.00969 -0.02513 D36 3.11963 0.00014 -0.00132 -0.01059 -0.01195 3.10767 D37 3.12190 -0.00003 0.00047 0.00144 0.00192 3.12382 D38 -0.02622 -0.00003 0.00038 -0.00072 -0.00034 -0.02657 D39 0.02901 0.00014 -0.00154 -0.00719 -0.00876 0.02025 D40 3.14115 0.00000 -0.00095 -0.00180 -0.00277 3.13838 D41 -3.10603 0.00013 -0.00145 -0.00503 -0.00650 -3.11253 D42 0.00611 -0.00001 -0.00086 0.00036 -0.00051 0.00560 D43 -0.02299 -0.00027 0.00127 0.00200 0.00325 -0.01974 D44 3.09125 -0.00036 0.00226 0.01738 0.01966 3.11091 D45 -3.13489 -0.00011 0.00067 -0.00338 -0.00275 -3.13764 D46 -0.02065 -0.00020 0.00166 0.01200 0.01366 -0.00699 D47 0.00519 0.00016 0.00149 0.01702 0.01856 0.02375 D48 2.20641 -0.00085 0.00071 0.02893 0.02971 2.23613 D49 -2.22112 0.00043 0.00161 0.05349 0.05505 -2.16606 D50 -3.11044 0.00025 0.00054 0.00242 0.00298 -3.10746 D51 -0.90922 -0.00076 -0.00024 0.01432 0.01413 -0.89508 D52 0.94644 0.00051 0.00066 0.03889 0.03948 0.98591 D53 -2.99854 -0.00007 0.01078 -0.10039 -0.08962 -3.08816 D54 0.13137 0.00112 0.01293 -0.07596 -0.06305 0.06831 D55 1.01975 -0.00059 0.01155 -0.11046 -0.09885 0.92090 D56 -2.13353 0.00059 0.01369 -0.08604 -0.07228 -2.20582 D57 -0.96789 -0.00119 0.01200 -0.10758 -0.09563 -1.06352 D58 2.16202 -0.00001 0.01414 -0.08316 -0.06907 2.09295 Item Value Threshold Converged? Maximum Force 0.003395 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.247297 0.001800 NO RMS Displacement 0.056748 0.001200 NO Predicted change in Energy=-1.885000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068488 -0.162236 0.072264 2 6 0 0.135618 -0.070169 1.555324 3 6 0 1.390229 -0.134549 2.138293 4 6 0 1.556775 0.017974 3.521589 5 6 0 0.478438 0.275084 4.410841 6 6 0 -0.783390 0.356049 3.906190 7 6 0 -1.031501 0.204438 2.449723 8 7 0 -2.178485 -0.918934 2.324490 9 8 0 -3.162194 -0.693184 2.993275 10 8 0 -1.948137 -1.865176 1.605719 11 1 0 -1.566374 1.091447 2.078521 12 1 0 -1.650382 0.522345 4.538549 13 1 0 0.663832 0.381580 5.474282 14 1 0 2.559605 -0.073134 3.933052 15 1 0 2.265601 -0.312639 1.522771 16 6 0 0.394892 1.170140 -0.588418 17 1 0 1.469514 1.332935 -0.456086 18 1 0 0.187542 1.108342 -1.660402 19 1 0 -0.141129 2.036665 -0.188071 20 6 0 0.649107 -1.375617 -0.554026 21 1 0 0.340446 -2.312244 -0.081463 22 1 0 0.384040 -1.429607 -1.613892 23 1 0 1.738964 -1.287976 -0.491885 24 1 0 -1.140325 -0.260396 -0.121088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499867 0.000000 3 C 2.529249 1.384935 0.000000 4 C 3.817303 2.427685 1.401609 0.000000 5 C 4.394728 2.896672 2.482668 1.421157 0.000000 6 C 3.934296 2.559845 2.844427 2.395534 1.361410 7 C 2.591169 1.495837 2.465092 2.807639 2.476064 8 N 3.177609 2.582072 3.658640 4.032742 3.582985 9 O 4.287800 3.651222 4.665579 4.801409 4.025076 10 O 2.963877 2.750750 3.797814 4.416019 4.282253 11 H 2.800081 2.125998 3.201272 3.604005 3.207401 12 H 4.787352 3.527110 3.929129 3.402125 2.146933 13 H 5.478488 3.980116 3.452950 2.177744 1.084720 14 H 4.671242 3.395484 2.142982 1.087782 2.163514 15 H 2.752193 2.143986 1.084832 2.146395 3.446785 16 C 1.557706 2.490224 3.182430 4.423755 5.079438 17 H 2.209104 2.791728 2.981710 4.190302 5.078215 18 H 2.163805 3.425270 4.173885 5.469618 6.135058 19 H 2.215450 2.748594 3.531458 4.551875 4.963570 20 C 1.542555 2.533224 3.055830 4.401885 5.234869 21 H 2.193944 2.783509 3.282030 4.459973 5.185953 22 H 2.157344 3.457414 4.094934 5.462963 6.261973 23 H 2.202825 2.871382 2.893069 4.224532 5.298001 24 H 1.093551 2.115319 3.394752 4.541028 4.842057 6 7 8 9 10 6 C 0.000000 7 C 1.485207 0.000000 8 N 2.464477 1.610348 0.000000 9 O 2.755542 2.375084 1.210752 0.000000 10 O 3.403328 2.415754 1.210399 2.184676 0.000000 11 H 2.119963 1.100302 2.115848 2.562874 3.018427 12 H 1.085913 2.201652 2.694111 2.480112 3.793468 13 H 2.134014 3.471814 4.437487 4.684974 5.180355 14 H 3.370539 3.895299 5.074677 5.831520 5.380300 15 H 3.927362 3.463740 4.556342 5.636325 4.491419 16 C 4.717265 3.492489 4.412656 5.380833 4.417824 17 H 5.005929 3.996537 5.109835 6.120128 5.114616 18 H 5.700490 4.381351 5.058389 6.010236 4.906167 19 H 4.472129 3.332833 4.381707 5.167192 4.659112 20 C 4.994421 3.787285 4.060750 5.251198 3.413187 21 H 4.927897 3.823981 3.751657 4.933949 2.878205 22 H 5.918003 4.602915 4.726328 5.860383 3.999333 23 H 5.329929 4.307648 4.838860 6.043299 4.281100 24 H 4.089789 2.614762 2.737207 3.738251 2.491936 11 12 13 14 15 11 H 0.000000 12 H 2.526394 0.000000 13 H 4.124187 2.500199 0.000000 14 H 4.671107 4.294788 2.485178 0.000000 15 H 4.118780 5.012688 4.319959 2.439930 0.000000 16 C 3.311393 5.557748 6.119680 5.164823 3.186738 17 H 3.962218 5.944509 6.059989 4.736018 2.693983 18 H 4.129898 6.492176 7.187402 6.189450 4.058337 19 H 2.839402 5.187672 5.953949 5.359933 3.773402 20 C 4.233801 5.901206 6.279208 5.047805 2.838320 21 H 4.459440 5.774322 6.182845 5.104372 3.205965 22 H 4.877883 6.767682 7.321263 6.110785 3.824467 23 H 4.816005 6.330102 6.287963 4.661477 2.299450 24 H 2.616731 4.752374 5.913990 5.491866 3.782239 16 17 18 19 20 16 C 0.000000 17 H 1.094909 0.000000 18 H 1.093601 1.773209 0.000000 19 H 1.094743 1.777988 1.771318 0.000000 20 C 2.558650 2.831769 2.758108 3.521657 0.000000 21 H 3.519512 3.834379 3.770521 4.376790 1.093552 22 H 2.794710 3.185970 2.545969 3.784681 1.093843 23 H 2.803245 2.634969 3.084588 3.831487 1.095139 24 H 2.149819 3.076066 2.450747 2.505867 2.152492 21 22 23 24 21 H 0.000000 22 H 1.768979 0.000000 23 H 1.781410 1.764873 0.000000 24 H 2.530678 2.432942 3.079564 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.766352 -0.465727 0.229858 2 6 0 -0.531245 0.370176 0.070545 3 6 0 -0.564196 1.653280 -0.449651 4 6 0 0.596530 2.434996 -0.528032 5 6 0 1.864404 1.993115 -0.062282 6 6 0 1.970236 0.742901 0.466116 7 6 0 0.780155 -0.138389 0.579583 8 7 0 1.208712 -1.529039 -0.110093 9 8 0 2.238004 -1.995919 0.324074 10 8 0 0.489318 -1.956021 -0.984863 11 1 0 0.660159 -0.452933 1.627117 12 1 0 2.916768 0.338930 0.812660 13 1 0 2.731581 2.638759 -0.150402 14 1 0 0.522483 3.424167 -0.974495 15 1 0 -1.499035 2.067585 -0.811986 16 6 0 -2.601250 0.083352 1.424807 17 1 0 -2.964310 1.097795 1.230077 18 1 0 -3.467591 -0.569597 1.562916 19 1 0 -2.029128 0.090729 2.358125 20 6 0 -2.611680 -0.531874 -1.058755 21 1 0 -2.025077 -0.900022 -1.905052 22 1 0 -3.441768 -1.225607 -0.896950 23 1 0 -3.042254 0.440483 -1.320399 24 1 0 -1.461000 -1.482477 0.492215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1439951 0.8819952 0.6043924 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.3897568765 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 6.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.005781 0.001177 0.009028 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.980027582 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001727089 -0.000548573 0.000322763 2 6 -0.000184746 0.001965075 -0.000373639 3 6 0.000936508 -0.000333780 0.000676239 4 6 0.000414327 -0.000365575 -0.000644765 5 6 -0.001450389 0.000666706 -0.000374592 6 6 0.001449171 0.001461475 0.000446160 7 6 0.001700354 -0.002769892 0.001572806 8 7 -0.001327398 0.000835649 0.001562070 9 8 -0.000853266 0.000558918 -0.000864177 10 8 0.000539810 -0.001703032 -0.001327109 11 1 -0.000181364 0.000689229 -0.000893529 12 1 0.000022270 -0.000931249 -0.000037892 13 1 0.000240092 0.000190015 -0.000062434 14 1 -0.000081713 0.000092183 0.000164767 15 1 -0.000215970 -0.000114373 0.000060915 16 6 0.001227692 0.000735271 0.000628565 17 1 -0.000300747 -0.000177072 0.000097992 18 1 -0.000254260 -0.000142516 -0.000289158 19 1 0.000046253 0.000136574 -0.000006394 20 6 0.000470229 -0.000757227 -0.000620527 21 1 -0.000025406 0.000491077 0.000181274 22 1 0.000126347 0.000299041 -0.000162046 23 1 -0.000215223 0.000010224 0.000062564 24 1 -0.000355483 -0.000288148 -0.000119855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769892 RMS 0.000819840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224616 RMS 0.000473339 Search for a local minimum. Step number 17 out of a maximum of 134 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 15 16 17 DE= -4.55D-05 DEPred=-1.88D-04 R= 2.41D-01 Trust test= 2.41D-01 RLast= 3.15D-01 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00118 0.00230 0.00239 0.00272 0.00720 Eigenvalues --- 0.01678 0.01815 0.01954 0.02048 0.02123 Eigenvalues --- 0.02298 0.02320 0.03748 0.04093 0.04815 Eigenvalues --- 0.05265 0.05301 0.05529 0.05697 0.05731 Eigenvalues --- 0.06257 0.07191 0.07778 0.12619 0.15370 Eigenvalues --- 0.15739 0.15896 0.16002 0.16005 0.16017 Eigenvalues --- 0.16054 0.16086 0.16158 0.16351 0.17321 Eigenvalues --- 0.18398 0.19458 0.20578 0.21978 0.22144 Eigenvalues --- 0.23799 0.27090 0.28265 0.28576 0.30699 Eigenvalues --- 0.31449 0.33019 0.33315 0.34085 0.34220 Eigenvalues --- 0.34295 0.34323 0.34401 0.34719 0.35087 Eigenvalues --- 0.35189 0.35414 0.35477 0.36895 0.40574 Eigenvalues --- 0.42178 0.44020 0.46624 0.53778 0.92762 Eigenvalues --- 1.02320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-7.48917422D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51295 0.73889 -0.25184 Iteration 1 RMS(Cart)= 0.04557204 RMS(Int)= 0.00252673 Iteration 2 RMS(Cart)= 0.00267878 RMS(Int)= 0.00005614 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00005561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83434 0.00007 -0.00040 -0.00002 -0.00042 2.83392 R2 2.94364 0.00050 0.00214 0.00005 0.00220 2.94583 R3 2.91501 0.00035 -0.00383 0.00279 -0.00104 2.91397 R4 2.06651 0.00040 0.00012 0.00183 0.00195 2.06847 R5 2.61715 0.00067 -0.00147 0.00146 -0.00005 2.61710 R6 2.82672 -0.00076 -0.00272 0.00061 -0.00218 2.82454 R7 2.64866 -0.00044 0.00139 -0.00050 0.00092 2.64958 R8 2.05004 -0.00019 -0.00027 -0.00002 -0.00029 2.04975 R9 2.68560 0.00045 -0.00150 0.00225 0.00081 2.68641 R10 2.05561 -0.00002 -0.00002 -0.00003 -0.00005 2.05556 R11 2.57269 -0.00088 0.00112 -0.00233 -0.00117 2.57152 R12 2.04982 0.00000 0.00004 0.00002 0.00005 2.04988 R13 2.80663 0.00016 -0.00060 0.00024 -0.00038 2.80625 R14 2.05208 -0.00018 0.00022 0.00052 0.00074 2.05282 R15 3.04312 0.00144 0.00700 -0.01004 -0.00304 3.04007 R16 2.07927 0.00094 -0.00122 0.00104 -0.00018 2.07909 R17 2.28799 0.00032 -0.00009 0.00020 0.00011 2.28810 R18 2.28732 0.00222 -0.00182 0.00364 0.00181 2.28914 R19 2.06908 -0.00032 0.00022 -0.00125 -0.00103 2.06805 R20 2.06661 0.00034 -0.00022 0.00110 0.00088 2.06748 R21 2.06876 0.00009 0.00008 0.00008 0.00016 2.06892 R22 2.06651 -0.00034 0.00077 -0.00107 -0.00030 2.06622 R23 2.06706 0.00011 -0.00021 0.00056 0.00035 2.06741 R24 2.06951 -0.00021 0.00030 -0.00035 -0.00005 2.06946 A1 1.90329 -0.00098 -0.00487 -0.00084 -0.00566 1.89762 A2 1.96756 0.00077 0.00748 -0.00528 0.00211 1.96967 A3 1.88991 0.00013 -0.00275 0.00477 0.00205 1.89196 A4 1.94146 -0.00015 0.00283 -0.00591 -0.00311 1.93834 A5 1.86853 0.00050 -0.00331 0.00523 0.00197 1.87051 A6 1.88974 -0.00027 -0.00002 0.00292 0.00287 1.89262 A7 2.13725 0.00075 0.00167 0.00576 0.00756 2.14481 A8 2.09015 -0.00116 -0.00258 -0.00521 -0.00766 2.08249 A9 2.05293 0.00041 0.00114 -0.00083 0.00004 2.05296 A10 2.11533 -0.00039 -0.00003 -0.00213 -0.00238 2.11296 A11 2.09415 0.00011 0.00071 0.00091 0.00166 2.09580 A12 2.07368 0.00028 -0.00056 0.00122 0.00070 2.07439 A13 2.14966 -0.00015 -0.00033 0.00206 0.00167 2.15133 A14 2.06434 0.00027 -0.00076 0.00060 -0.00013 2.06421 A15 2.06915 -0.00012 0.00109 -0.00269 -0.00157 2.06758 A16 2.07383 0.00030 -0.00016 0.00023 0.00002 2.07385 A17 2.09616 -0.00038 0.00124 -0.00198 -0.00072 2.09544 A18 2.11295 0.00008 -0.00107 0.00175 0.00070 2.11365 A19 2.10863 0.00001 0.00005 -0.00207 -0.00216 2.10646 A20 2.13323 0.00004 0.00108 0.00129 0.00244 2.13567 A21 2.04128 -0.00005 -0.00114 0.00082 -0.00027 2.04101 A22 2.06548 -0.00017 0.00020 0.00259 0.00268 2.06816 A23 1.96186 0.00000 0.00036 -0.00018 0.00023 1.96209 A24 1.90241 -0.00059 0.00919 -0.01080 -0.00157 1.90084 A25 1.84052 0.00107 -0.01066 0.00746 -0.00310 1.83741 A26 1.90684 0.00018 0.00442 -0.00234 0.00228 1.90912 A27 1.76185 -0.00051 -0.00483 0.00389 -0.00103 1.76082 A28 1.98851 0.00036 -0.00804 0.00589 -0.00224 1.98627 A29 2.04428 -0.00031 0.00401 -0.00458 -0.00065 2.04362 A30 2.25029 -0.00003 0.00432 -0.00146 0.00278 2.25307 A31 1.94752 -0.00024 -0.00285 0.00167 -0.00118 1.94634 A32 1.88706 -0.00026 -0.00034 0.00136 0.00102 1.88808 A33 1.95657 0.00023 0.00124 -0.00041 0.00083 1.95740 A34 1.88911 0.00025 0.00202 -0.00231 -0.00029 1.88882 A35 1.89513 0.00001 -0.00002 0.00021 0.00018 1.89531 A36 1.88637 0.00002 0.00009 -0.00068 -0.00059 1.88578 A37 1.94655 -0.00047 0.00101 -0.00308 -0.00207 1.94448 A38 1.89599 -0.00010 0.00218 -0.00233 -0.00015 1.89584 A39 1.95732 -0.00001 0.00163 -0.00131 0.00032 1.95764 A40 1.88393 0.00040 -0.00127 0.00294 0.00168 1.88561 A41 1.90172 0.00019 -0.00079 0.00136 0.00056 1.90228 A42 1.87558 0.00003 -0.00302 0.00280 -0.00022 1.87536 D1 -1.28306 0.00027 -0.04296 0.00791 -0.03506 -1.31811 D2 1.77535 0.00021 -0.03973 0.00379 -0.03595 1.73939 D3 0.88234 -0.00010 -0.03774 -0.00404 -0.04177 0.84056 D4 -2.34244 -0.00016 -0.03450 -0.00816 -0.04267 -2.38511 D5 2.97268 0.00013 -0.03503 -0.00046 -0.03547 2.93721 D6 -0.25210 0.00007 -0.03180 -0.00458 -0.03637 -0.28847 D7 1.12085 0.00012 -0.00039 0.00260 0.00226 1.12311 D8 -3.08678 0.00012 0.00018 0.00162 0.00185 -3.08494 D9 -1.00921 0.00011 0.00082 0.00142 0.00228 -1.00693 D10 -1.05988 -0.00007 -0.00828 0.01404 0.00574 -1.05414 D11 1.01568 -0.00007 -0.00771 0.01306 0.00532 1.02100 D12 3.09325 -0.00008 -0.00707 0.01286 0.00575 3.09900 D13 -3.12126 0.00004 -0.00782 0.01064 0.00280 -3.11846 D14 -1.04571 0.00004 -0.00726 0.00966 0.00239 -1.04332 D15 1.03186 0.00003 -0.00662 0.00945 0.00282 1.03468 D16 0.97970 0.00039 -0.01877 0.03022 0.01147 0.99118 D17 3.05397 0.00053 -0.01832 0.03050 0.01220 3.06617 D18 -1.15875 0.00050 -0.01966 0.03166 0.01203 -1.14673 D19 3.12391 -0.00043 -0.01752 0.02082 0.00328 3.12720 D20 -1.08501 -0.00029 -0.01707 0.02110 0.00401 -1.08100 D21 0.98545 -0.00032 -0.01841 0.02226 0.00384 0.98929 D22 -1.11073 -0.00007 -0.01992 0.02557 0.00565 -1.10509 D23 0.96353 0.00007 -0.01947 0.02585 0.00638 0.96991 D24 3.03399 0.00004 -0.02080 0.02701 0.00620 3.04019 D25 3.08802 -0.00064 0.00422 -0.00319 0.00101 3.08903 D26 -0.06102 -0.00034 0.00279 -0.00402 -0.00125 -0.06226 D27 0.02793 -0.00050 0.00120 0.00105 0.00225 0.03018 D28 -3.12110 -0.00021 -0.00022 0.00022 -0.00001 -3.12111 D29 -3.08949 0.00072 -0.00281 -0.00407 -0.00685 -3.09635 D30 1.04068 -0.00066 0.01176 -0.01669 -0.00494 1.03574 D31 -0.89753 0.00030 0.01219 -0.01507 -0.00292 -0.90045 D32 -0.02712 0.00068 0.00030 -0.00767 -0.00732 -0.03444 D33 -2.18014 -0.00069 0.01487 -0.02029 -0.00540 -2.18554 D34 2.16484 0.00026 0.01530 -0.01867 -0.00339 2.16146 D35 -0.02513 0.00002 -0.00041 0.00345 0.00303 -0.02211 D36 3.10767 0.00024 0.00033 -0.00138 -0.00106 3.10661 D37 3.12382 -0.00026 0.00100 0.00427 0.00525 3.12907 D38 -0.02657 -0.00005 0.00173 -0.00056 0.00117 -0.02540 D39 0.02025 0.00031 -0.00210 -0.00085 -0.00295 0.01730 D40 3.13838 0.00021 -0.00258 -0.00068 -0.00325 3.13513 D41 -3.11253 0.00009 -0.00283 0.00398 0.00113 -3.11140 D42 0.00560 -0.00001 -0.00331 0.00414 0.00083 0.00644 D43 -0.01974 -0.00010 0.00366 -0.00606 -0.00239 -0.02213 D44 3.11091 -0.00033 -0.00022 -0.00174 -0.00193 3.10898 D45 -3.13764 0.00001 0.00411 -0.00618 -0.00207 -3.13971 D46 -0.00699 -0.00022 0.00023 -0.00186 -0.00161 -0.00860 D47 0.02375 -0.00039 -0.00285 0.01037 0.00749 0.03124 D48 2.23613 0.00043 -0.01151 0.01863 0.00707 2.24320 D49 -2.16606 0.00041 -0.02013 0.02549 0.00541 -2.16066 D50 -3.10746 -0.00017 0.00077 0.00627 0.00704 -3.10042 D51 -0.89508 0.00065 -0.00789 0.01453 0.00662 -0.88846 D52 0.98591 0.00062 -0.01650 0.02139 0.00495 0.99087 D53 -3.08816 0.00141 0.08836 0.04665 0.13491 -2.95325 D54 0.06831 0.00054 0.08430 0.05665 0.14085 0.20916 D55 0.92090 0.00081 0.09602 0.03763 0.13368 1.05458 D56 -2.20582 -0.00006 0.09195 0.04764 0.13962 -2.06620 D57 -1.06352 0.00045 0.09634 0.03620 0.13262 -0.93090 D58 2.09295 -0.00042 0.09228 0.04620 0.13856 2.23151 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.234463 0.001800 NO RMS Displacement 0.045615 0.001200 NO Predicted change in Energy=-2.315196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071841 -0.176936 0.075006 2 6 0 0.143399 -0.081788 1.556073 3 6 0 1.396774 -0.157705 2.140252 4 6 0 1.560694 -0.001613 3.523958 5 6 0 0.483054 0.266819 4.411397 6 6 0 -0.776517 0.359384 3.904778 7 6 0 -1.020095 0.211314 2.447390 8 7 0 -2.182638 -0.893595 2.322068 9 8 0 -3.216180 -0.579757 2.869203 10 8 0 -1.911959 -1.914276 1.728492 11 1 0 -1.540995 1.104572 2.071614 12 1 0 -1.645008 0.532893 4.533809 13 1 0 0.668397 0.372179 5.474987 14 1 0 2.561098 -0.102736 3.938899 15 1 0 2.271288 -0.349444 1.527888 16 6 0 0.357581 1.170547 -0.580704 17 1 0 1.429235 1.354028 -0.456089 18 1 0 0.142709 1.112637 -1.651897 19 1 0 -0.192662 2.023310 -0.170006 20 6 0 0.673782 -1.366195 -0.563346 21 1 0 0.387540 -2.313147 -0.097662 22 1 0 0.408678 -1.416314 -1.623584 23 1 0 1.761296 -1.253116 -0.501751 24 1 0 -1.143433 -0.299923 -0.111223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499647 0.000000 3 C 2.534253 1.384911 0.000000 4 C 3.819840 2.426463 1.402098 0.000000 5 C 4.394214 2.896509 2.484594 1.421587 0.000000 6 C 3.930823 2.560721 2.846776 2.395391 1.360790 7 C 2.584208 1.494681 2.464096 2.804427 2.473836 8 N 3.165178 2.579966 3.658795 4.031464 3.580191 9 O 4.225715 3.641298 4.689226 4.856076 4.096265 10 O 3.022979 2.759028 3.768660 4.352160 4.206096 11 H 2.790541 2.123773 3.198209 3.599086 3.205181 12 H 4.781176 3.527484 3.931728 3.403237 2.148122 13 H 5.478073 3.979899 3.454240 2.177712 1.084748 14 H 4.676274 3.394638 2.143316 1.087755 2.162890 15 H 2.762405 2.144843 1.084679 2.147144 3.448505 16 C 1.558868 2.485967 3.201214 4.435052 5.074794 17 H 2.208877 2.786348 3.004558 4.206639 5.076386 18 H 2.165924 3.423116 4.191282 5.481032 6.131458 19 H 2.217140 2.742941 3.552524 4.562888 4.952889 20 C 1.542007 2.534353 3.048377 4.399403 5.239387 21 H 2.191858 2.788083 3.266916 4.453719 5.195860 22 H 2.156888 3.458548 4.089852 5.461292 6.265738 23 H 2.202545 2.867794 2.883224 4.220525 5.299351 24 H 1.094585 2.117403 3.397354 4.540466 4.839498 6 7 8 9 10 6 C 0.000000 7 C 1.485004 0.000000 8 N 2.460102 1.608737 0.000000 9 O 2.811824 2.372026 1.210809 0.000000 10 O 3.345890 2.414615 1.211359 2.187042 0.000000 11 H 2.121373 1.100207 2.113553 2.505865 3.060849 12 H 1.086306 2.201607 2.686208 2.545090 3.732252 13 H 2.133892 3.470336 4.435255 4.773492 5.091398 14 H 3.369628 3.892065 5.073720 5.894806 5.308089 15 H 3.929525 3.463111 4.556784 5.653713 4.470850 16 C 4.697203 3.462293 4.374869 5.266610 4.472061 17 H 4.987166 3.966762 5.080904 6.031332 5.159242 18 H 5.682342 4.355302 5.022410 5.881044 4.981053 19 H 4.439978 3.289185 4.321895 5.015417 4.697325 20 C 5.004510 3.797668 4.087554 5.247159 3.498424 21 H 4.951462 3.851185 3.804738 4.979329 2.963381 22 H 5.926263 4.611225 4.749350 5.833058 4.107279 23 H 5.334618 4.310235 4.863931 6.049132 4.347863 24 H 4.086267 2.612101 2.711696 3.641088 2.565408 11 12 13 14 15 11 H 0.000000 12 H 2.529830 0.000000 13 H 4.123198 2.502696 0.000000 14 H 4.665995 4.295262 2.483431 0.000000 15 H 4.116224 5.015123 4.320833 2.440866 0.000000 16 C 3.262473 5.529485 6.115995 5.186862 3.227818 17 H 3.908167 5.918134 6.059749 4.766465 2.747186 18 H 4.086497 6.464905 7.184505 6.211500 4.096287 19 H 2.772533 5.143591 5.944208 5.383899 3.818882 20 C 4.237091 5.913063 6.283585 5.042667 2.821182 21 H 4.483950 5.803596 6.192276 5.089607 3.169709 22 H 4.879609 6.777207 7.325018 6.107341 3.813044 23 H 4.804792 6.336371 6.289468 4.656439 2.279507 24 H 2.625917 4.745680 5.911023 5.492351 3.788068 16 17 18 19 20 16 C 0.000000 17 H 1.094366 0.000000 18 H 1.094065 1.772957 0.000000 19 H 1.094827 1.777732 1.771383 0.000000 20 C 2.556432 2.825212 2.758912 3.520538 0.000000 21 H 3.517151 3.829069 3.769826 4.375698 1.093396 22 H 2.789634 3.174803 2.543057 3.782263 1.094028 23 H 2.801926 2.628602 3.088600 3.829227 1.095110 24 H 2.153076 3.077841 2.454214 2.510943 2.154907 21 22 23 24 21 H 0.000000 22 H 1.770083 0.000000 23 H 1.781617 1.764856 0.000000 24 H 2.529255 2.437749 3.081970 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.758950 -0.483893 0.213737 2 6 0 -0.534296 0.369136 0.067090 3 6 0 -0.572857 1.661039 -0.430382 4 6 0 0.586475 2.447117 -0.492900 5 6 0 1.856805 2.000560 -0.037095 6 6 0 1.967074 0.742106 0.468755 7 6 0 0.777462 -0.140930 0.570277 8 7 0 1.211452 -1.519594 -0.136101 9 8 0 2.156939 -2.062219 0.390844 10 8 0 0.582329 -1.860564 -1.113513 11 1 0 0.655546 -0.470931 1.612721 12 1 0 2.914813 0.331752 0.805595 13 1 0 2.721634 2.650588 -0.115907 14 1 0 0.510732 3.443602 -0.922425 15 1 0 -1.508001 2.078120 -0.788258 16 6 0 -2.567321 0.009680 1.451877 17 1 0 -2.940737 1.028175 1.307432 18 1 0 -3.426750 -0.654102 1.585122 19 1 0 -1.972475 -0.017020 2.370620 20 6 0 -2.637375 -0.493493 -1.053568 21 1 0 -2.071897 -0.825074 -1.928669 22 1 0 -3.464658 -1.192710 -0.899954 23 1 0 -3.072651 0.489541 -1.262008 24 1 0 -1.441955 -1.510451 0.423046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1331108 0.8825493 0.6090088 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.2117896484 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011162 0.000350 -0.000998 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.980213971 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225526 -0.000518961 0.000298385 2 6 -0.000482658 0.001508249 -0.000059041 3 6 0.000557160 -0.000245253 0.000560735 4 6 0.000242030 -0.000565673 -0.000566127 5 6 -0.000746622 0.000449260 -0.000075011 6 6 0.000461586 0.001225596 -0.000094958 7 6 0.000500610 -0.002443070 0.001018036 8 7 -0.001050493 0.001552272 0.000678584 9 8 -0.000496168 -0.000144126 -0.000101420 10 8 0.000900291 -0.001078727 -0.001134117 11 1 0.000205284 0.000622174 -0.000544256 12 1 0.000102126 -0.000575044 0.000018082 13 1 0.000246341 0.000129635 -0.000056915 14 1 -0.000011773 0.000199540 0.000088347 15 1 -0.000113530 -0.000057480 0.000084190 16 6 0.000376812 0.000740827 0.000234601 17 1 -0.000025376 -0.000188552 0.000219988 18 1 -0.000260765 -0.000205972 0.000012170 19 1 0.000045418 0.000143861 -0.000025597 20 6 -0.000110086 -0.000606845 -0.000726559 21 1 0.000021378 0.000177434 0.000146175 22 1 0.000186951 0.000110280 0.000019536 23 1 -0.000293706 -0.000000696 -0.000003187 24 1 -0.000029284 -0.000228728 0.000008360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443070 RMS 0.000587982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667803 RMS 0.000367928 Search for a local minimum. Step number 18 out of a maximum of 134 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 16 17 18 DE= -1.86D-04 DEPred=-2.32D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.8120D+00 1.0494D+00 Trust test= 8.05D-01 RLast= 3.50D-01 DXMaxT set to 1.08D+00 ITU= 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00211 0.00234 0.00251 0.00278 0.00716 Eigenvalues --- 0.01671 0.01764 0.01962 0.02050 0.02130 Eigenvalues --- 0.02297 0.02324 0.03526 0.04044 0.04742 Eigenvalues --- 0.05264 0.05302 0.05566 0.05700 0.05725 Eigenvalues --- 0.06170 0.07227 0.07739 0.12533 0.15074 Eigenvalues --- 0.15730 0.15887 0.15994 0.16004 0.16005 Eigenvalues --- 0.16022 0.16136 0.16189 0.16340 0.17271 Eigenvalues --- 0.18336 0.19382 0.20660 0.21989 0.22134 Eigenvalues --- 0.23426 0.26731 0.28123 0.28599 0.30524 Eigenvalues --- 0.30922 0.32984 0.33266 0.34064 0.34168 Eigenvalues --- 0.34304 0.34337 0.34397 0.34743 0.35087 Eigenvalues --- 0.35174 0.35412 0.35457 0.36926 0.37019 Eigenvalues --- 0.42197 0.43889 0.46562 0.53751 0.92812 Eigenvalues --- 1.00226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.87133404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27051 -0.02011 -0.43817 0.18776 Iteration 1 RMS(Cart)= 0.03183190 RMS(Int)= 0.00032324 Iteration 2 RMS(Cart)= 0.00043948 RMS(Int)= 0.00004585 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83392 -0.00009 0.00028 -0.00144 -0.00116 2.83276 R2 2.94583 0.00027 -0.00003 -0.00030 -0.00033 2.94551 R3 2.91397 0.00038 0.00163 0.00250 0.00414 2.91811 R4 2.06847 0.00005 0.00054 -0.00110 -0.00056 2.06791 R5 2.61710 0.00041 0.00098 0.00076 0.00178 2.61888 R6 2.82454 -0.00066 0.00064 -0.00029 0.00041 2.82495 R7 2.64958 -0.00048 -0.00060 -0.00173 -0.00235 2.64723 R8 2.04975 -0.00013 0.00004 -0.00002 0.00003 2.04977 R9 2.68641 0.00032 0.00116 0.00113 0.00223 2.68864 R10 2.05556 0.00001 -0.00002 0.00006 0.00004 2.05560 R11 2.57152 -0.00022 -0.00107 0.00023 -0.00088 2.57064 R12 2.04988 0.00000 0.00000 -0.00004 -0.00004 2.04984 R13 2.80625 -0.00006 -0.00004 -0.00099 -0.00101 2.80524 R14 2.05282 -0.00016 0.00001 -0.00014 -0.00013 2.05269 R15 3.04007 0.00029 -0.00172 -0.00485 -0.00657 3.03351 R16 2.07909 0.00059 0.00072 0.00207 0.00279 2.08188 R17 2.28810 0.00034 0.00002 -0.00050 -0.00048 2.28761 R18 2.28914 0.00167 0.00124 0.00241 0.00365 2.29279 R19 2.06805 -0.00004 -0.00056 0.00069 0.00012 2.06818 R20 2.06748 0.00005 0.00046 -0.00038 0.00008 2.06756 R21 2.06892 0.00008 0.00001 0.00014 0.00015 2.06908 R22 2.06622 -0.00010 -0.00054 -0.00033 -0.00087 2.06535 R23 2.06741 -0.00007 0.00023 -0.00051 -0.00028 2.06714 R24 2.06946 -0.00029 -0.00018 -0.00064 -0.00082 2.06864 A1 1.89762 -0.00080 0.00027 -0.00161 -0.00138 1.89624 A2 1.96967 0.00071 -0.00309 0.00396 0.00091 1.97057 A3 1.89196 0.00000 0.00228 -0.00188 0.00041 1.89237 A4 1.93834 0.00016 -0.00290 0.00393 0.00102 1.93937 A5 1.87051 0.00031 0.00250 0.00062 0.00310 1.87361 A6 1.89262 -0.00039 0.00136 -0.00531 -0.00393 1.88869 A7 2.14481 0.00055 0.00121 -0.00053 0.00056 2.14538 A8 2.08249 -0.00089 -0.00087 0.00007 -0.00091 2.08158 A9 2.05296 0.00034 -0.00052 0.00052 0.00023 2.05319 A10 2.11296 -0.00024 -0.00081 -0.00069 -0.00133 2.11162 A11 2.09580 0.00012 0.00016 -0.00020 -0.00008 2.09573 A12 2.07439 0.00012 0.00056 0.00091 0.00144 2.07583 A13 2.15133 -0.00010 0.00051 0.00001 0.00055 2.15188 A14 2.06421 0.00017 0.00051 0.00063 0.00112 2.06533 A15 2.06758 -0.00007 -0.00103 -0.00057 -0.00163 2.06595 A16 2.07385 0.00017 0.00022 0.00067 0.00091 2.07476 A17 2.09544 -0.00033 -0.00101 -0.00197 -0.00299 2.09244 A18 2.11365 0.00016 0.00077 0.00121 0.00197 2.11562 A19 2.10646 -0.00008 -0.00070 -0.00111 -0.00170 2.10477 A20 2.13567 -0.00003 -0.00016 0.00076 0.00056 2.13622 A21 2.04101 0.00011 0.00084 0.00034 0.00114 2.04215 A22 2.06816 -0.00007 0.00062 0.00042 0.00110 2.06926 A23 1.96209 -0.00084 -0.00027 0.00022 -0.00016 1.96193 A24 1.90084 -0.00018 -0.00547 -0.00620 -0.01170 1.88914 A25 1.83741 0.00130 0.00573 0.00793 0.01356 1.85097 A26 1.90912 -0.00014 -0.00107 -0.00438 -0.00562 1.90350 A27 1.76082 -0.00004 0.00080 0.00256 0.00343 1.76425 A28 1.98627 0.00105 0.00380 0.00241 0.00628 1.99255 A29 2.04362 -0.00127 -0.00238 -0.00497 -0.00728 2.03634 A30 2.25307 0.00023 -0.00166 0.00263 0.00104 2.25410 A31 1.94634 -0.00035 0.00091 -0.00160 -0.00069 1.94565 A32 1.88808 -0.00038 0.00030 -0.00206 -0.00177 1.88631 A33 1.95740 0.00030 -0.00017 0.00130 0.00113 1.95853 A34 1.88882 0.00037 -0.00096 0.00201 0.00104 1.88986 A35 1.89531 0.00004 0.00011 0.00018 0.00029 1.89560 A36 1.88578 0.00005 -0.00026 0.00027 0.00001 1.88579 A37 1.94448 -0.00021 -0.00141 -0.00069 -0.00210 1.94238 A38 1.89584 0.00009 -0.00100 0.00024 -0.00076 1.89508 A39 1.95764 -0.00005 -0.00076 -0.00137 -0.00213 1.95551 A40 1.88561 0.00016 0.00140 0.00179 0.00318 1.88879 A41 1.90228 0.00008 0.00046 0.00002 0.00047 1.90276 A42 1.87536 -0.00006 0.00151 0.00017 0.00167 1.87703 D1 -1.31811 0.00000 0.01473 0.02845 0.04318 -1.27493 D2 1.73939 0.00007 0.01224 0.02931 0.04155 1.78095 D3 0.84056 0.00011 0.00906 0.03504 0.04411 0.88467 D4 -2.38511 0.00018 0.00657 0.03590 0.04248 -2.34263 D5 2.93721 0.00006 0.01044 0.02960 0.04003 2.97724 D6 -0.28847 0.00013 0.00795 0.03046 0.03840 -0.25007 D7 1.12311 0.00026 0.00225 0.01055 0.01278 1.13589 D8 -3.08494 0.00026 0.00180 0.01076 0.01254 -3.07240 D9 -1.00693 0.00025 0.00157 0.01053 0.01209 -0.99484 D10 -1.05414 -0.00019 0.00790 0.00399 0.01191 -1.04223 D11 1.02100 -0.00019 0.00745 0.00420 0.01167 1.03266 D12 3.09900 -0.00020 0.00723 0.00397 0.01121 3.11022 D13 -3.11846 0.00001 0.00637 0.00783 0.01421 -3.10425 D14 -1.04332 0.00001 0.00592 0.00805 0.01397 -1.02935 D15 1.03468 0.00000 0.00569 0.00782 0.01352 1.04820 D16 0.99118 0.00013 0.01606 -0.00135 0.01468 1.00586 D17 3.06617 0.00027 0.01628 0.00059 0.01685 3.08302 D18 -1.14673 0.00022 0.01704 0.00012 0.01714 -1.12959 D19 3.12720 -0.00027 0.01195 0.00233 0.01429 3.14149 D20 -1.08100 -0.00014 0.01218 0.00427 0.01646 -1.06453 D21 0.98929 -0.00018 0.01294 0.00380 0.01675 1.00604 D22 -1.10509 -0.00004 0.01414 0.00212 0.01626 -1.08882 D23 0.96991 0.00009 0.01437 0.00406 0.01843 0.98834 D24 3.04019 0.00005 0.01512 0.00359 0.01872 3.05891 D25 3.08903 -0.00038 -0.00629 -0.00098 -0.00727 3.08176 D26 -0.06226 -0.00014 -0.00451 0.00252 -0.00199 -0.06425 D27 0.03018 -0.00040 -0.00381 -0.00181 -0.00561 0.02457 D28 -3.12111 -0.00015 -0.00204 0.00169 -0.00033 -3.12144 D29 -3.09635 0.00036 0.00407 -0.00348 0.00055 -3.09580 D30 1.03574 -0.00066 -0.00430 -0.01531 -0.01960 1.01614 D31 -0.90045 -0.00007 -0.00203 -0.01496 -0.01696 -0.91741 D32 -0.03444 0.00044 0.00179 -0.00272 -0.00097 -0.03541 D33 -2.18554 -0.00058 -0.00659 -0.01454 -0.02112 -2.20665 D34 2.16146 0.00002 -0.00432 -0.01419 -0.01848 2.14298 D35 -0.02211 0.00006 0.00221 0.00069 0.00291 -0.01920 D36 3.10661 0.00027 0.00082 0.00744 0.00827 3.11488 D37 3.12907 -0.00018 0.00046 -0.00277 -0.00230 3.12677 D38 -0.02540 0.00003 -0.00094 0.00399 0.00306 -0.02234 D39 0.01730 0.00026 0.00176 0.00549 0.00725 0.02455 D40 3.13513 0.00012 0.00136 0.00113 0.00249 3.13763 D41 -3.11140 0.00005 0.00315 -0.00129 0.00187 -3.10953 D42 0.00644 -0.00009 0.00275 -0.00565 -0.00289 0.00355 D43 -0.02213 -0.00019 -0.00375 -0.01003 -0.01376 -0.03589 D44 3.10898 -0.00036 -0.00258 -0.01142 -0.01401 3.09497 D45 -3.13971 -0.00005 -0.00331 -0.00557 -0.00887 3.13460 D46 -0.00860 -0.00022 -0.00215 -0.00696 -0.00911 -0.01771 D47 0.03124 -0.00015 0.00206 0.00885 0.01092 0.04216 D48 2.24320 -0.00020 0.00715 0.01645 0.02365 2.26685 D49 -2.16066 0.00030 0.01026 0.02123 0.03145 -2.12921 D50 -3.10042 0.00001 0.00099 0.01016 0.01115 -3.08927 D51 -0.88846 -0.00004 0.00608 0.01777 0.02389 -0.86457 D52 0.99087 0.00045 0.00919 0.02254 0.03169 1.02255 D53 -2.95325 0.00042 -0.01928 0.00870 -0.01049 -2.96374 D54 0.20916 0.00014 -0.01764 0.00514 -0.01241 0.19675 D55 1.05458 0.00010 -0.02428 0.00186 -0.02245 1.03213 D56 -2.06620 -0.00018 -0.02264 -0.00170 -0.02437 -2.09057 D57 -0.93090 -0.00016 -0.02517 0.00303 -0.02221 -0.95311 D58 2.23151 -0.00044 -0.02353 -0.00054 -0.02413 2.20738 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.133079 0.001800 NO RMS Displacement 0.031838 0.001200 NO Predicted change in Energy=-6.920610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075706 -0.168241 0.078909 2 6 0 0.142836 -0.076088 1.559060 3 6 0 1.399923 -0.132090 2.139732 4 6 0 1.563922 0.029318 3.521558 5 6 0 0.483196 0.280148 4.412279 6 6 0 -0.780173 0.340905 3.911584 7 6 0 -1.023291 0.194096 2.454535 8 7 0 -2.177771 -0.911378 2.306308 9 8 0 -3.212685 -0.625130 2.865284 10 8 0 -1.896908 -1.911555 1.679542 11 1 0 -1.541719 1.092748 2.083914 12 1 0 -1.650709 0.486756 4.544678 13 1 0 0.673012 0.392526 5.474340 14 1 0 2.567157 -0.047763 3.934884 15 1 0 2.275734 -0.307081 1.524190 16 6 0 0.386810 1.167807 -0.577280 17 1 0 1.464960 1.317794 -0.463804 18 1 0 0.157806 1.118273 -1.646005 19 1 0 -0.132704 2.036087 -0.158929 20 6 0 0.639341 -1.378631 -0.559998 21 1 0 0.317117 -2.317112 -0.101812 22 1 0 0.385070 -1.412192 -1.623389 23 1 0 1.728485 -1.299743 -0.483440 24 1 0 -1.149507 -0.268317 -0.106590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499034 0.000000 3 C 2.534913 1.385851 0.000000 4 C 3.818278 2.425282 1.400854 0.000000 5 C 4.392211 2.895445 2.484914 1.422768 0.000000 6 C 3.930000 2.561288 2.848859 2.396662 1.360326 7 C 2.583178 1.494901 2.465252 2.803456 2.471774 8 N 3.151545 2.577073 3.665369 4.044998 3.596608 9 O 4.220577 3.642415 4.695281 4.865694 4.107585 10 O 2.986293 2.746636 3.774568 4.374626 4.235127 11 H 2.785558 2.116454 3.186943 3.583673 3.190906 12 H 4.780455 3.528103 3.933585 3.404391 2.147968 13 H 5.475922 3.978706 3.453003 2.176924 1.084727 14 H 4.676301 3.394506 2.142922 1.087777 2.162943 15 H 2.763582 2.145653 1.084693 2.146932 3.449505 16 C 1.558695 2.484099 3.177780 4.413867 5.068819 17 H 2.208278 2.789785 2.980737 4.189639 5.081019 18 H 2.164480 3.420404 4.175891 5.465043 6.124633 19 H 2.217854 2.736548 3.511948 4.522350 4.935443 20 C 1.544195 2.536443 3.069347 4.415458 5.243993 21 H 2.191944 2.794827 3.312297 4.493225 5.210600 22 H 2.158135 3.460034 4.102398 5.471574 6.269204 23 H 2.202644 2.860668 2.890051 4.222972 5.292907 24 H 1.094291 2.116954 3.400605 4.540346 4.835980 6 7 8 9 10 6 C 0.000000 7 C 1.484470 0.000000 8 N 2.469494 1.605262 0.000000 9 O 2.818702 2.373455 1.210553 0.000000 10 O 3.361946 2.407817 1.213290 2.189096 0.000000 11 H 2.117923 1.101682 2.114365 2.520668 3.052132 12 H 1.086239 2.201817 2.691258 2.548808 3.744530 13 H 2.134623 3.469300 4.456855 4.789722 5.129695 14 H 3.369899 3.891175 5.090425 5.906265 5.337430 15 H 3.931679 3.464143 4.561862 5.658836 4.473188 16 C 4.711212 3.482586 4.383511 5.293603 4.448717 17 H 5.013876 3.996348 5.090405 6.061200 5.130769 18 H 5.689543 4.366179 5.019480 5.895031 4.945803 19 H 4.456673 3.319077 4.352843 5.070919 4.698539 20 C 4.996686 3.784868 4.046005 5.209456 3.425217 21 H 4.937251 3.825934 3.741604 4.911819 2.870472 22 H 5.921745 4.603597 4.718208 5.806160 4.045509 23 H 5.319899 4.293661 4.815844 6.007014 4.265710 24 H 4.080843 2.605593 2.700543 3.635389 2.539509 11 12 13 14 15 11 H 0.000000 12 H 2.536624 0.000000 13 H 4.109785 2.504562 0.000000 14 H 4.648625 4.295108 2.480235 0.000000 15 H 4.104359 5.017019 4.319937 2.442052 0.000000 16 C 3.287373 5.554257 6.107789 5.156661 3.187398 17 H 3.947358 5.956753 6.061754 4.735825 2.692526 18 H 4.098943 6.480285 7.175755 6.189583 4.070306 19 H 2.811683 5.179641 5.923191 5.328319 3.758178 20 C 4.225519 5.897603 6.288988 5.068693 2.858293 21 H 4.456436 5.772684 6.209853 5.148547 3.243499 22 H 4.871482 6.767233 7.329234 6.125158 3.834466 23 H 4.796828 6.316051 6.282749 4.668234 2.305523 24 H 2.608570 4.738737 5.908051 5.495065 3.793840 16 17 18 19 20 16 C 0.000000 17 H 1.094431 0.000000 18 H 1.094106 1.773714 0.000000 19 H 1.094908 1.778039 1.771489 0.000000 20 C 2.558987 2.821633 2.765107 3.523806 0.000000 21 H 3.517895 3.828985 3.769852 4.376750 1.092936 22 H 2.784015 3.156521 2.540751 3.781978 1.093883 23 H 2.810284 2.630842 3.108921 3.833679 1.094678 24 H 2.155057 3.078764 2.449795 2.519306 2.153684 21 22 23 24 21 H 0.000000 22 H 1.771636 0.000000 23 H 1.781190 1.765473 0.000000 24 H 2.519637 2.442141 3.080372 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.753869 -0.465857 0.228036 2 6 0 -0.525389 0.377836 0.066414 3 6 0 -0.559151 1.668980 -0.435970 4 6 0 0.603676 2.447221 -0.503545 5 6 0 1.874341 1.993663 -0.051921 6 6 0 1.982484 0.732744 0.446952 7 6 0 0.786847 -0.139610 0.561405 8 7 0 1.189831 -1.536568 -0.119021 9 8 0 2.141957 -2.080934 0.393386 10 8 0 0.526753 -1.889663 -1.071767 11 1 0 0.662956 -0.444128 1.612891 12 1 0 2.931644 0.313321 0.768035 13 1 0 2.740161 2.641925 -0.134056 14 1 0 0.532568 3.445852 -0.928914 15 1 0 -1.494231 2.090879 -0.788368 16 6 0 -2.577577 0.079061 1.433896 17 1 0 -2.955915 1.087137 1.237879 18 1 0 -3.433498 -0.584792 1.588062 19 1 0 -1.992832 0.099128 2.359365 20 6 0 -2.614923 -0.525255 -1.052432 21 1 0 -2.039960 -0.906938 -1.899925 22 1 0 -3.455260 -1.203021 -0.876229 23 1 0 -3.029584 0.453384 -1.314426 24 1 0 -1.443186 -1.484697 0.478862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1293024 0.8896651 0.6076855 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.4659849627 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.006829 -0.000025 0.004364 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.980305848 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160829 -0.000441006 -0.000198199 2 6 -0.000167053 0.000538212 0.000247226 3 6 -0.000066583 -0.000096847 -0.000136139 4 6 0.000043350 0.000250621 0.000262819 5 6 0.000116967 0.000044904 -0.000246328 6 6 0.000010527 0.000473392 -0.000074138 7 6 0.000186802 -0.001364076 0.000248984 8 7 0.000870735 0.000346749 -0.000219637 9 8 -0.000241902 -0.000136812 -0.000065185 10 8 -0.000753096 -0.000171138 0.000281306 11 1 -0.000015338 0.000282304 -0.000111861 12 1 0.000046622 -0.000193381 -0.000024818 13 1 -0.000015241 0.000022338 0.000013858 14 1 -0.000033734 -0.000058275 0.000036630 15 1 -0.000080512 -0.000091758 0.000020048 16 6 0.000310712 0.000290676 -0.000106490 17 1 -0.000078773 -0.000078535 0.000130422 18 1 -0.000062854 -0.000035334 -0.000022266 19 1 0.000040432 0.000015194 -0.000007447 20 6 -0.000094440 0.000329892 0.000048071 21 1 0.000012530 0.000031609 0.000075230 22 1 0.000077870 0.000035969 -0.000023352 23 1 0.000049437 -0.000059832 -0.000054050 24 1 0.000004370 0.000065134 -0.000074682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364076 RMS 0.000271045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036379 RMS 0.000182583 Search for a local minimum. Step number 19 out of a maximum of 134 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 16 17 18 19 DE= -9.19D-05 DEPred=-6.92D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.8120D+00 4.5577D-01 Trust test= 1.33D+00 RLast= 1.52D-01 DXMaxT set to 1.08D+00 ITU= 1 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00196 0.00234 0.00252 0.00282 0.00693 Eigenvalues --- 0.01534 0.01727 0.01961 0.02048 0.02123 Eigenvalues --- 0.02291 0.02324 0.03132 0.04036 0.04712 Eigenvalues --- 0.05268 0.05317 0.05529 0.05707 0.05734 Eigenvalues --- 0.06001 0.07292 0.07687 0.12305 0.15184 Eigenvalues --- 0.15819 0.15898 0.15970 0.16003 0.16005 Eigenvalues --- 0.16021 0.16137 0.16179 0.16342 0.17264 Eigenvalues --- 0.18075 0.19813 0.20530 0.22009 0.22077 Eigenvalues --- 0.24057 0.27523 0.28326 0.29590 0.30495 Eigenvalues --- 0.31153 0.33012 0.33256 0.34097 0.34178 Eigenvalues --- 0.34304 0.34336 0.34399 0.34727 0.35087 Eigenvalues --- 0.35191 0.35414 0.35598 0.36858 0.41761 Eigenvalues --- 0.42432 0.44443 0.46541 0.53802 0.92776 Eigenvalues --- 1.00687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.31414207D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99952 0.19480 -0.14502 -0.14384 0.09454 Iteration 1 RMS(Cart)= 0.00767440 RMS(Int)= 0.00003229 Iteration 2 RMS(Cart)= 0.00003267 RMS(Int)= 0.00002533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83276 0.00021 0.00018 0.00058 0.00076 2.83352 R2 2.94551 0.00023 0.00078 -0.00035 0.00043 2.94594 R3 2.91811 -0.00027 0.00012 -0.00001 0.00011 2.91821 R4 2.06791 0.00000 0.00046 -0.00017 0.00029 2.06820 R5 2.61888 -0.00001 0.00042 -0.00027 0.00017 2.61904 R6 2.82495 -0.00015 -0.00035 -0.00038 -0.00069 2.82426 R7 2.64723 0.00010 -0.00012 0.00030 0.00016 2.64739 R8 2.04977 -0.00006 -0.00005 -0.00017 -0.00022 2.04956 R9 2.68864 -0.00027 0.00051 -0.00062 -0.00014 2.68850 R10 2.05560 -0.00001 -0.00003 0.00000 -0.00003 2.05557 R11 2.57064 -0.00004 -0.00055 0.00014 -0.00043 2.57021 R12 2.04984 0.00001 0.00001 0.00004 0.00005 2.04988 R13 2.80524 -0.00005 -0.00030 0.00027 -0.00001 2.80523 R14 2.05269 -0.00008 0.00003 -0.00026 -0.00023 2.05247 R15 3.03351 0.00007 0.00191 -0.00676 -0.00485 3.02865 R16 2.08188 0.00027 0.00026 0.00101 0.00127 2.08314 R17 2.28761 0.00014 -0.00004 0.00058 0.00054 2.28815 R18 2.29279 -0.00018 0.00032 0.00040 0.00072 2.29351 R19 2.06818 -0.00008 -0.00042 0.00002 -0.00040 2.06777 R20 2.06756 0.00004 0.00032 -0.00009 0.00023 2.06779 R21 2.06908 -0.00001 0.00003 -0.00002 0.00001 2.06909 R22 2.06535 0.00000 -0.00021 0.00011 -0.00010 2.06525 R23 2.06714 0.00000 0.00013 -0.00012 0.00001 2.06714 R24 2.06864 0.00004 -0.00006 0.00005 -0.00001 2.06863 A1 1.89624 -0.00016 -0.00144 0.00140 -0.00005 1.89619 A2 1.97057 0.00010 -0.00013 -0.00137 -0.00148 1.96909 A3 1.89237 0.00007 0.00105 0.00020 0.00126 1.89363 A4 1.93937 -0.00010 -0.00161 0.00000 -0.00162 1.93775 A5 1.87361 0.00007 0.00103 0.00045 0.00147 1.87508 A6 1.88869 0.00002 0.00123 -0.00061 0.00063 1.88932 A7 2.14538 -0.00039 0.00133 -0.00101 0.00025 2.14562 A8 2.08158 0.00038 -0.00137 0.00155 0.00011 2.08169 A9 2.05319 0.00000 -0.00004 -0.00060 -0.00052 2.05268 A10 2.11162 0.00010 -0.00068 0.00077 0.00018 2.11181 A11 2.09573 -0.00009 0.00034 -0.00063 -0.00031 2.09541 A12 2.07583 -0.00001 0.00030 -0.00014 0.00014 2.07596 A13 2.15188 -0.00014 0.00023 -0.00037 -0.00012 2.15176 A14 2.06533 0.00011 0.00024 0.00025 0.00048 2.06580 A15 2.06595 0.00004 -0.00047 0.00012 -0.00037 2.06559 A16 2.07476 0.00005 0.00018 -0.00006 0.00013 2.07489 A17 2.09244 -0.00001 -0.00048 0.00016 -0.00033 2.09212 A18 2.11562 -0.00004 0.00028 -0.00015 0.00013 2.11575 A19 2.10477 0.00011 -0.00052 0.00003 -0.00042 2.10435 A20 2.13622 -0.00006 0.00005 0.00016 0.00018 2.13640 A21 2.04215 -0.00005 0.00044 -0.00019 0.00023 2.04238 A22 2.06926 -0.00010 0.00050 0.00019 0.00072 2.06998 A23 1.96193 0.00063 -0.00017 0.00434 0.00411 1.96603 A24 1.88914 -0.00018 -0.00160 -0.00463 -0.00624 1.88290 A25 1.85097 -0.00020 0.00176 0.00326 0.00495 1.85592 A26 1.90350 -0.00003 0.00070 -0.00488 -0.00424 1.89926 A27 1.76425 -0.00012 -0.00138 0.00183 0.00049 1.76473 A28 1.99255 -0.00024 0.00070 0.00039 0.00113 1.99368 A29 2.03634 0.00104 -0.00070 0.00200 0.00135 2.03770 A30 2.25410 -0.00079 -0.00013 -0.00245 -0.00253 2.25158 A31 1.94565 -0.00018 -0.00022 -0.00059 -0.00082 1.94484 A32 1.88631 -0.00005 0.00005 -0.00001 0.00004 1.88635 A33 1.95853 0.00008 0.00033 0.00011 0.00044 1.95897 A34 1.88986 0.00013 -0.00008 0.00056 0.00048 1.89034 A35 1.89560 0.00002 0.00010 -0.00023 -0.00014 1.89547 A36 1.88579 0.00000 -0.00018 0.00022 0.00004 1.88583 A37 1.94238 -0.00009 -0.00089 -0.00003 -0.00092 1.94145 A38 1.89508 0.00002 -0.00006 0.00000 -0.00005 1.89502 A39 1.95551 0.00011 -0.00011 0.00023 0.00012 1.95563 A40 1.88879 0.00006 0.00080 0.00032 0.00112 1.88991 A41 1.90276 -0.00003 0.00007 -0.00021 -0.00014 1.90262 A42 1.87703 -0.00008 0.00028 -0.00033 -0.00005 1.87698 D1 -1.27493 0.00012 0.00004 0.01403 0.01407 -1.26086 D2 1.78095 0.00007 -0.00116 0.01306 0.01190 1.79285 D3 0.88467 -0.00005 -0.00318 0.01413 0.01095 0.89562 D4 -2.34263 -0.00010 -0.00438 0.01315 0.00878 -2.33386 D5 2.97724 0.00008 -0.00097 0.01264 0.01167 2.98891 D6 -0.25007 0.00003 -0.00216 0.01166 0.00950 -0.24057 D7 1.13589 -0.00005 0.00218 -0.00239 -0.00021 1.13568 D8 -3.07240 -0.00003 0.00199 -0.00206 -0.00009 -3.07248 D9 -0.99484 -0.00001 0.00199 -0.00173 0.00025 -0.99460 D10 -1.04223 -0.00001 0.00443 -0.00164 0.00279 -1.03944 D11 1.03266 0.00001 0.00424 -0.00132 0.00292 1.03558 D12 3.11022 0.00004 0.00424 -0.00099 0.00325 3.11347 D13 -3.10425 -0.00002 0.00322 -0.00118 0.00204 -3.10220 D14 -1.02935 0.00000 0.00302 -0.00085 0.00217 -1.02718 D15 1.04820 0.00003 0.00302 -0.00052 0.00250 1.05071 D16 1.00586 0.00010 0.00803 -0.00423 0.00379 1.00965 D17 3.08302 0.00014 0.00844 -0.00385 0.00458 3.08760 D18 -1.12959 0.00012 0.00868 -0.00411 0.00455 -1.12504 D19 3.14149 -0.00010 0.00484 -0.00339 0.00146 -3.14024 D20 -1.06453 -0.00006 0.00525 -0.00301 0.00224 -1.06229 D21 1.00604 -0.00008 0.00549 -0.00327 0.00222 1.00826 D22 -1.08882 -0.00006 0.00592 -0.00322 0.00270 -1.08612 D23 0.98834 -0.00002 0.00632 -0.00284 0.00349 0.99183 D24 3.05891 -0.00004 0.00656 -0.00310 0.00347 3.06238 D25 3.08176 -0.00019 -0.00543 -0.00134 -0.00677 3.07499 D26 -0.06425 -0.00014 -0.00377 -0.00075 -0.00451 -0.06876 D27 0.02457 -0.00016 -0.00419 -0.00048 -0.00466 0.01990 D28 -3.12144 -0.00011 -0.00252 0.00011 -0.00240 -3.12384 D29 -3.09580 0.00033 0.00427 0.00059 0.00485 -3.09095 D30 1.01614 0.00012 0.00151 -0.00834 -0.00683 1.00932 D31 -0.91741 0.00005 0.00416 -0.01013 -0.00595 -0.92336 D32 -0.03541 0.00026 0.00320 -0.00036 0.00282 -0.03259 D33 -2.20665 0.00005 0.00044 -0.00929 -0.00885 -2.21550 D34 2.14298 -0.00002 0.00309 -0.01108 -0.00797 2.13501 D35 -0.01920 0.00001 0.00203 0.00036 0.00240 -0.01679 D36 3.11488 0.00001 0.00126 0.00017 0.00144 3.11632 D37 3.12677 -0.00004 0.00039 -0.00023 0.00017 3.12693 D38 -0.02234 -0.00004 -0.00038 -0.00042 -0.00080 -0.02314 D39 0.02455 0.00004 0.00138 0.00070 0.00209 0.02663 D40 3.13763 0.00006 0.00071 -0.00115 -0.00044 3.13718 D41 -3.10953 0.00003 0.00215 0.00089 0.00305 -3.10648 D42 0.00355 0.00005 0.00148 -0.00096 0.00052 0.00407 D43 -0.03589 0.00007 -0.00227 -0.00156 -0.00382 -0.03972 D44 3.09497 0.00003 -0.00291 -0.00169 -0.00461 3.09037 D45 3.13460 0.00005 -0.00157 0.00031 -0.00125 3.13335 D46 -0.01771 0.00002 -0.00222 0.00019 -0.00203 -0.01975 D47 0.04216 -0.00022 0.00004 0.00143 0.00147 0.04363 D48 2.26685 0.00038 0.00172 0.01052 0.01226 2.27911 D49 -2.12921 0.00014 0.00124 0.01207 0.01330 -2.11591 D50 -3.08927 -0.00019 0.00067 0.00154 0.00221 -3.08705 D51 -0.86457 0.00042 0.00235 0.01064 0.01300 -0.85157 D52 1.02255 0.00017 0.00187 0.01219 0.01404 1.03659 D53 -2.96374 0.00011 0.00502 0.00010 0.00517 -2.95857 D54 0.19675 0.00011 0.00415 0.00299 0.00720 0.20395 D55 1.03213 -0.00006 0.00314 -0.00597 -0.00286 1.02926 D56 -2.09057 -0.00006 0.00227 -0.00307 -0.00083 -2.09140 D57 -0.95311 0.00009 0.00239 -0.00247 -0.00010 -0.95321 D58 2.20738 0.00009 0.00152 0.00043 0.00193 2.20930 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.029824 0.001800 NO RMS Displacement 0.007674 0.001200 NO Predicted change in Energy=-1.612871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077797 -0.166626 0.078845 2 6 0 0.141904 -0.077799 1.559435 3 6 0 1.399940 -0.127359 2.138842 4 6 0 1.565184 0.038693 3.520058 5 6 0 0.484329 0.285229 4.411701 6 6 0 -0.780232 0.334489 3.913383 7 6 0 -1.024110 0.184509 2.456788 8 7 0 -2.179942 -0.915205 2.304116 9 8 0 -3.215548 -0.628418 2.862152 10 8 0 -1.902043 -1.916367 1.676862 11 1 0 -1.539073 1.086606 2.087714 12 1 0 -1.650936 0.472337 4.547834 13 1 0 0.675340 0.401120 5.473195 14 1 0 2.569220 -0.031981 3.932544 15 1 0 2.275619 -0.298751 1.522302 16 6 0 0.394364 1.167005 -0.575932 17 1 0 1.473425 1.308269 -0.461972 18 1 0 0.164783 1.120459 -1.644790 19 1 0 -0.118251 2.038858 -0.156486 20 6 0 0.632664 -1.379624 -0.560366 21 1 0 0.303113 -2.316735 -0.104721 22 1 0 0.382362 -1.408942 -1.624826 23 1 0 1.721951 -1.307447 -0.479411 24 1 0 -1.152071 -0.261181 -0.107715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499436 0.000000 3 C 2.535516 1.385938 0.000000 4 C 3.818834 2.425559 1.400941 0.000000 5 C 4.392471 2.895593 2.484845 1.422692 0.000000 6 C 3.930421 2.561520 2.848762 2.396492 1.360096 7 C 2.583296 1.494535 2.464624 2.802900 2.471278 8 N 3.151383 2.578132 3.669274 4.051469 3.602956 9 O 4.219660 3.643176 4.698613 4.871680 4.113993 10 O 2.990506 2.751697 3.783790 4.386490 4.245131 11 H 2.782350 2.112013 3.180271 3.575771 3.183908 12 H 4.780680 3.528094 3.933283 3.404085 2.147765 13 H 5.476181 3.978873 3.452860 2.176676 1.084751 14 H 4.677160 3.394939 2.143287 1.087763 2.162634 15 H 2.763982 2.145447 1.084579 2.147001 3.449402 16 C 1.558923 2.484566 3.171209 4.406931 5.065778 17 H 2.207734 2.789305 2.971643 4.180527 5.077165 18 H 2.164797 3.421024 4.171155 5.459578 6.122156 19 H 2.218373 2.737208 3.502276 4.511273 4.930177 20 C 1.544251 2.535577 3.072883 4.419398 5.245492 21 H 2.191292 2.794323 3.321141 4.503320 5.215469 22 H 2.158145 3.459665 4.104037 5.473988 6.270587 23 H 2.202775 2.857530 2.889905 4.222845 5.290680 24 H 1.094445 2.118346 3.402600 4.542481 4.837508 6 7 8 9 10 6 C 0.000000 7 C 1.484466 0.000000 8 N 2.471975 1.602693 0.000000 9 O 2.821886 2.372249 1.210839 0.000000 10 O 3.365537 2.406809 1.213673 2.188383 0.000000 11 H 2.115322 1.102353 2.113005 2.520244 3.052604 12 H 1.086119 2.201869 2.690611 2.549744 3.743186 13 H 2.134512 3.468971 4.464124 4.797551 5.140602 14 H 3.369495 3.890597 5.097686 5.913122 5.350813 15 H 3.931474 3.463383 4.565443 5.661872 4.482570 16 C 4.714521 3.489235 4.388317 5.298625 4.455979 17 H 5.017065 4.002459 5.093345 6.065230 5.134848 18 H 5.692458 4.371774 5.023496 5.898960 4.952519 19 H 4.461718 3.329924 4.362525 5.081317 4.710296 20 C 4.994886 3.780824 4.041249 5.204486 3.423159 21 H 4.934347 3.818255 3.732605 4.902420 2.863048 22 H 5.921396 4.601828 4.716541 5.804062 4.046866 23 H 5.315403 4.288129 4.809017 6.000501 4.260707 24 H 4.081950 2.606087 2.702072 3.634956 2.546922 11 12 13 14 15 11 H 0.000000 12 H 2.538116 0.000000 13 H 4.103047 2.504580 0.000000 14 H 4.640335 4.294488 2.479508 0.000000 15 H 4.097656 5.016598 4.319753 2.442669 0.000000 16 C 3.292363 5.560467 6.103889 5.147225 3.176500 17 H 3.952869 5.963100 6.056902 4.723220 2.676448 18 H 4.103152 6.485791 7.172435 6.181916 4.062051 19 H 2.821693 5.189772 5.916526 5.313289 3.743443 20 C 4.220315 5.893920 6.291003 5.074705 2.864454 21 H 4.447825 5.765717 6.215982 5.162834 3.257337 22 H 4.868534 6.765740 7.331034 6.128844 3.836843 23 H 4.791231 6.310086 6.280773 4.670121 2.308868 24 H 2.605035 4.739309 5.909706 5.497657 3.795712 16 17 18 19 20 16 C 0.000000 17 H 1.094219 0.000000 18 H 1.094226 1.773943 0.000000 19 H 1.094914 1.777783 1.771614 0.000000 20 C 2.557802 2.818037 2.765014 3.523211 0.000000 21 H 3.516649 3.825953 3.768985 4.376234 1.092883 22 H 2.781335 3.150537 2.538820 3.780736 1.093886 23 H 2.809754 2.627554 3.110885 3.832543 1.094673 24 H 2.156480 3.079269 2.450639 2.522171 2.154318 21 22 23 24 21 H 0.000000 22 H 1.772312 0.000000 23 H 1.781055 1.765440 0.000000 24 H 2.518506 2.444067 3.081044 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.752031 -0.469262 0.231327 2 6 0 -0.525499 0.376802 0.063688 3 6 0 -0.563717 1.668269 -0.437788 4 6 0 0.596082 2.451326 -0.503536 5 6 0 1.868511 2.001444 -0.053441 6 6 0 1.982267 0.738980 0.439615 7 6 0 0.789460 -0.137262 0.553850 8 7 0 1.192710 -1.537039 -0.114461 9 8 0 2.145240 -2.077938 0.401528 10 8 0 0.532019 -1.898450 -1.066233 11 1 0 0.665352 -0.433271 1.608438 12 1 0 2.933696 0.320894 0.755278 13 1 0 2.731711 2.653364 -0.134500 14 1 0 0.521612 3.450539 -0.926924 15 1 0 -1.500488 2.087201 -0.788880 16 6 0 -2.580804 0.086315 1.429121 17 1 0 -2.961172 1.090831 1.220355 18 1 0 -3.435178 -0.578539 1.588316 19 1 0 -1.998899 0.118833 2.356033 20 6 0 -2.610253 -0.540549 -1.050501 21 1 0 -2.032869 -0.930963 -1.892284 22 1 0 -3.451912 -1.215350 -0.869284 23 1 0 -3.023033 0.435868 -1.323508 24 1 0 -1.439962 -1.485416 0.491812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1271889 0.8906383 0.6067175 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.3456251055 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.98D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001644 0.000218 -0.001091 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.980324644 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183053 -0.000235238 -0.000101452 2 6 -0.000225009 0.000122818 0.000127373 3 6 -0.000044168 0.000013087 -0.000080177 4 6 -0.000012008 0.000070123 0.000136577 5 6 0.000322489 0.000020081 -0.000099304 6 6 -0.000257849 -0.000024540 -0.000185368 7 6 -0.000073127 -0.000326161 -0.000033192 8 7 0.000545322 -0.000418104 -0.000015563 9 8 -0.000024711 0.000217593 -0.000001634 10 8 -0.000368654 0.000280152 0.000182575 11 1 -0.000088410 0.000146493 0.000035154 12 1 -0.000044669 -0.000087904 -0.000006635 13 1 -0.000042697 0.000048519 0.000006239 14 1 -0.000002079 -0.000027777 -0.000022626 15 1 0.000020125 -0.000031923 -0.000026079 16 6 -0.000001186 0.000163115 -0.000083096 17 1 0.000050514 -0.000030159 0.000078326 18 1 -0.000010301 -0.000023583 0.000056815 19 1 0.000009300 -0.000008518 0.000000240 20 6 -0.000165777 0.000169152 0.000086628 21 1 0.000027226 -0.000040602 -0.000023764 22 1 0.000030615 -0.000030703 -0.000005680 23 1 0.000042585 -0.000017636 -0.000026049 24 1 0.000129417 0.000051715 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545322 RMS 0.000144132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542142 RMS 0.000124254 Search for a local minimum. Step number 20 out of a maximum of 134 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 16 17 18 19 20 DE= -1.88D-05 DEPred=-1.61D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.8120D+00 1.4260D-01 Trust test= 1.17D+00 RLast= 4.75D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00181 0.00234 0.00248 0.00274 0.00632 Eigenvalues --- 0.01430 0.01715 0.01961 0.02050 0.02118 Eigenvalues --- 0.02280 0.02325 0.03364 0.04214 0.04761 Eigenvalues --- 0.05255 0.05321 0.05455 0.05707 0.05733 Eigenvalues --- 0.05942 0.07477 0.07716 0.12335 0.15191 Eigenvalues --- 0.15809 0.15900 0.15981 0.16003 0.16010 Eigenvalues --- 0.16051 0.16101 0.16140 0.16392 0.17278 Eigenvalues --- 0.17867 0.19724 0.20499 0.21978 0.22170 Eigenvalues --- 0.24216 0.27411 0.28320 0.28945 0.30497 Eigenvalues --- 0.31671 0.32918 0.33658 0.34096 0.34255 Eigenvalues --- 0.34304 0.34338 0.34402 0.34883 0.35088 Eigenvalues --- 0.35198 0.35414 0.35527 0.37179 0.41359 Eigenvalues --- 0.42164 0.44383 0.46519 0.53972 0.92795 Eigenvalues --- 1.01561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.55511352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34825 -0.35339 -0.03856 -0.00576 0.04947 Iteration 1 RMS(Cart)= 0.00512774 RMS(Int)= 0.00001161 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 -0.00002 0.00033 -0.00025 0.00008 2.83360 R2 2.94594 0.00008 0.00048 -0.00023 0.00025 2.94619 R3 2.91821 -0.00011 -0.00035 0.00036 0.00001 2.91822 R4 2.06820 -0.00013 0.00006 -0.00034 -0.00027 2.06793 R5 2.61904 -0.00002 0.00000 0.00010 0.00010 2.61915 R6 2.82426 0.00006 -0.00050 0.00028 -0.00021 2.82405 R7 2.64739 -0.00001 0.00011 -0.00019 -0.00008 2.64732 R8 2.04956 0.00004 -0.00010 0.00014 0.00005 2.04960 R9 2.68850 -0.00015 -0.00017 -0.00011 -0.00028 2.68822 R10 2.05557 -0.00001 -0.00002 -0.00001 -0.00003 2.05555 R11 2.57021 0.00021 -0.00006 0.00037 0.00031 2.57052 R12 2.04988 0.00000 0.00002 0.00000 0.00002 2.04990 R13 2.80523 -0.00016 -0.00015 -0.00024 -0.00038 2.80485 R14 2.05247 0.00002 -0.00012 0.00008 -0.00004 2.05243 R15 3.02865 -0.00018 0.00037 -0.00351 -0.00314 3.02551 R16 2.08314 0.00015 0.00037 0.00059 0.00096 2.08411 R17 2.28815 0.00007 0.00015 0.00023 0.00038 2.28853 R18 2.29351 -0.00041 -0.00011 0.00008 -0.00003 2.29348 R19 2.06777 0.00005 -0.00015 0.00021 0.00007 2.06784 R20 2.06779 -0.00005 0.00006 -0.00017 -0.00010 2.06768 R21 2.06909 -0.00001 0.00001 -0.00003 -0.00002 2.06907 R22 2.06525 0.00002 0.00003 -0.00007 -0.00003 2.06522 R23 2.06714 0.00000 -0.00002 0.00004 0.00003 2.06717 R24 2.06863 0.00004 0.00003 0.00001 0.00004 2.06867 A1 1.89619 -0.00014 -0.00056 0.00001 -0.00055 1.89564 A2 1.96909 0.00007 0.00023 -0.00027 -0.00005 1.96905 A3 1.89363 0.00003 0.00021 0.00014 0.00036 1.89399 A4 1.93775 0.00004 -0.00041 0.00057 0.00015 1.93790 A5 1.87508 0.00002 0.00019 0.00028 0.00047 1.87555 A6 1.88932 -0.00002 0.00036 -0.00071 -0.00035 1.88898 A7 2.14562 -0.00045 -0.00007 -0.00132 -0.00139 2.14423 A8 2.08169 0.00042 0.00006 0.00115 0.00121 2.08290 A9 2.05268 0.00003 -0.00004 0.00000 -0.00003 2.05265 A10 2.11181 0.00006 0.00009 0.00018 0.00027 2.11208 A11 2.09541 -0.00004 -0.00008 -0.00021 -0.00029 2.09512 A12 2.07596 -0.00002 -0.00001 0.00003 0.00002 2.07599 A13 2.15176 -0.00008 -0.00020 -0.00022 -0.00041 2.15135 A14 2.06580 0.00001 0.00016 -0.00002 0.00014 2.06594 A15 2.06559 0.00007 0.00004 0.00023 0.00027 2.06586 A16 2.07489 0.00003 0.00008 0.00011 0.00019 2.07508 A17 2.09212 0.00003 -0.00002 0.00008 0.00006 2.09218 A18 2.11575 -0.00006 -0.00009 -0.00020 -0.00029 2.11546 A19 2.10435 0.00004 -0.00007 0.00000 -0.00007 2.10428 A20 2.13640 0.00001 -0.00005 0.00033 0.00028 2.13668 A21 2.04238 -0.00005 0.00011 -0.00031 -0.00020 2.04218 A22 2.06998 -0.00008 0.00015 -0.00026 -0.00011 2.06987 A23 1.96603 0.00046 0.00139 0.00235 0.00374 1.96977 A24 1.88290 -0.00001 -0.00125 -0.00130 -0.00255 1.88036 A25 1.85592 -0.00030 0.00119 0.00070 0.00188 1.85780 A26 1.89926 -0.00001 -0.00084 -0.00195 -0.00277 1.89648 A27 1.76473 -0.00008 -0.00091 0.00045 -0.00047 1.76427 A28 1.99368 -0.00047 -0.00024 -0.00062 -0.00086 1.99282 A29 2.03770 0.00054 0.00088 0.00059 0.00149 2.03918 A30 2.25158 -0.00007 -0.00065 0.00005 -0.00060 2.25098 A31 1.94484 -0.00009 -0.00062 0.00005 -0.00057 1.94426 A32 1.88635 -0.00003 -0.00012 -0.00003 -0.00016 1.88619 A33 1.95897 0.00001 0.00034 -0.00032 0.00002 1.95899 A34 1.89034 0.00007 0.00044 0.00015 0.00059 1.89093 A35 1.89547 0.00002 -0.00004 0.00003 -0.00001 1.89546 A36 1.88583 0.00002 0.00002 0.00014 0.00017 1.88600 A37 1.94145 0.00007 -0.00026 0.00061 0.00035 1.94181 A38 1.89502 0.00004 0.00028 -0.00016 0.00013 1.89515 A39 1.95563 0.00002 0.00020 -0.00032 -0.00012 1.95551 A40 1.88991 -0.00005 0.00030 -0.00019 0.00011 1.89002 A41 1.90262 -0.00004 -0.00020 0.00000 -0.00020 1.90242 A42 1.87698 -0.00004 -0.00032 0.00002 -0.00029 1.87669 D1 -1.26086 0.00001 0.00279 0.00445 0.00723 -1.25362 D2 1.79285 -0.00002 0.00215 0.00215 0.00429 1.79714 D3 0.89562 0.00001 0.00200 0.00500 0.00700 0.90262 D4 -2.33386 -0.00002 0.00136 0.00269 0.00406 -2.32980 D5 2.98891 0.00005 0.00274 0.00404 0.00678 2.99569 D6 -0.24057 0.00001 0.00210 0.00173 0.00383 -0.23674 D7 1.13568 0.00000 0.00036 -0.00186 -0.00150 1.13418 D8 -3.07248 0.00001 0.00046 -0.00167 -0.00121 -3.07369 D9 -0.99460 0.00002 0.00061 -0.00170 -0.00109 -0.99568 D10 -1.03944 -0.00002 0.00074 -0.00190 -0.00116 -1.04060 D11 1.03558 -0.00001 0.00084 -0.00171 -0.00087 1.03472 D12 3.11347 0.00000 0.00100 -0.00174 -0.00075 3.11272 D13 -3.10220 -0.00003 0.00042 -0.00153 -0.00111 -3.10332 D14 -1.02718 -0.00001 0.00052 -0.00134 -0.00082 -1.02800 D15 1.05071 -0.00001 0.00068 -0.00138 -0.00070 1.05001 D16 1.00965 0.00005 0.00029 0.00064 0.00093 1.01058 D17 3.08760 0.00006 0.00068 0.00068 0.00136 3.08896 D18 -1.12504 0.00004 0.00059 0.00042 0.00101 -1.12402 D19 -3.14024 -0.00004 -0.00059 0.00088 0.00030 -3.13994 D20 -1.06229 -0.00004 -0.00019 0.00092 0.00072 -1.06156 D21 1.00826 -0.00005 -0.00028 0.00066 0.00038 1.00864 D22 -1.08612 -0.00002 -0.00037 0.00112 0.00075 -1.08537 D23 0.99183 -0.00001 0.00002 0.00115 0.00118 0.99301 D24 3.06238 -0.00002 -0.00006 0.00089 0.00083 3.06321 D25 3.07499 -0.00003 -0.00386 -0.00077 -0.00464 3.07035 D26 -0.06876 -0.00003 -0.00242 -0.00043 -0.00285 -0.07161 D27 0.01990 -0.00002 -0.00324 0.00144 -0.00180 0.01811 D28 -3.12384 -0.00001 -0.00180 0.00178 -0.00001 -3.12386 D29 -3.09095 0.00009 0.00367 -0.00226 0.00142 -3.08954 D30 1.00932 0.00016 0.00049 -0.00530 -0.00482 1.00450 D31 -0.92336 0.00002 0.00159 -0.00627 -0.00468 -0.92804 D32 -0.03259 0.00003 0.00306 -0.00451 -0.00145 -0.03404 D33 -2.21550 0.00010 -0.00012 -0.00755 -0.00768 -2.22318 D34 2.13501 -0.00004 0.00098 -0.00853 -0.00755 2.12746 D35 -0.01679 0.00000 0.00117 0.00088 0.00205 -0.01474 D36 3.11632 0.00000 0.00110 0.00031 0.00140 3.11772 D37 3.12693 0.00000 -0.00025 0.00054 0.00029 3.12722 D38 -0.02314 0.00000 -0.00033 -0.00003 -0.00036 -0.02350 D39 0.02663 0.00000 0.00125 0.00008 0.00133 0.02796 D40 3.13718 0.00003 0.00011 -0.00032 -0.00021 3.13697 D41 -3.10648 0.00000 0.00132 0.00066 0.00198 -3.10450 D42 0.00407 0.00003 0.00018 0.00025 0.00044 0.00451 D43 -0.03972 0.00001 -0.00132 -0.00335 -0.00467 -0.04439 D44 3.09037 0.00003 -0.00242 -0.00095 -0.00338 3.08699 D45 3.13335 -0.00002 -0.00016 -0.00295 -0.00311 3.13024 D46 -0.01975 0.00000 -0.00127 -0.00055 -0.00182 -0.02157 D47 0.04363 -0.00003 -0.00079 0.00558 0.00479 0.04843 D48 2.27911 0.00027 0.00237 0.00930 0.01166 2.29077 D49 -2.11591 0.00005 0.00151 0.00930 0.01081 -2.10509 D50 -3.08705 -0.00006 0.00026 0.00331 0.00356 -3.08349 D51 -0.85157 0.00025 0.00342 0.00702 0.01043 -0.84114 D52 1.03659 0.00002 0.00256 0.00703 0.00959 1.04618 D53 -2.95857 0.00002 0.00039 0.00010 0.00050 -2.95807 D54 0.20395 -0.00010 -0.00047 -0.00063 -0.00109 0.20286 D55 1.02926 0.00002 -0.00183 -0.00192 -0.00377 1.02550 D56 -2.09140 -0.00010 -0.00269 -0.00265 -0.00536 -2.09676 D57 -0.95321 0.00016 -0.00099 -0.00020 -0.00118 -0.95439 D58 2.20930 0.00004 -0.00184 -0.00093 -0.00277 2.20654 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.022957 0.001800 NO RMS Displacement 0.005127 0.001200 NO Predicted change in Energy=-5.222925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077780 -0.167229 0.078735 2 6 0 0.140906 -0.080038 1.559615 3 6 0 1.399794 -0.124648 2.137706 4 6 0 1.566509 0.044982 3.518268 5 6 0 0.485681 0.287994 4.410671 6 6 0 -0.780120 0.328487 3.914271 7 6 0 -1.024963 0.178588 2.458036 8 7 0 -2.183886 -0.915183 2.303538 9 8 0 -3.217336 -0.625525 2.864516 10 8 0 -1.912837 -1.915082 1.671320 11 1 0 -1.537394 1.083721 2.091359 12 1 0 -1.650936 0.460188 4.549839 13 1 0 0.677361 0.406821 5.471731 14 1 0 2.571418 -0.020554 3.929437 15 1 0 2.275255 -0.293285 1.520053 16 6 0 0.398143 1.166270 -0.573901 17 1 0 1.477241 1.305111 -0.457017 18 1 0 0.170633 1.120954 -1.643197 19 1 0 -0.113679 2.038670 -0.154650 20 6 0 0.630808 -1.381146 -0.560825 21 1 0 0.298565 -2.318199 -0.107064 22 1 0 0.382535 -1.408457 -1.625827 23 1 0 1.720142 -1.311578 -0.477945 24 1 0 -1.151862 -0.259723 -0.109117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499477 0.000000 3 C 2.534641 1.385993 0.000000 4 C 3.818261 2.425757 1.400900 0.000000 5 C 4.392082 2.895313 2.484401 1.422543 0.000000 6 C 3.930694 2.561170 2.848428 2.396635 1.360259 7 C 2.584148 1.494423 2.464551 2.803154 2.471194 8 N 3.153549 2.579835 3.673583 4.057456 3.607524 9 O 4.222253 3.643915 4.700747 4.874644 4.115513 10 O 2.993118 2.756397 3.794298 4.399877 4.255640 11 H 2.783164 2.110398 3.176378 3.570611 3.178871 12 H 4.781134 3.527603 3.932858 3.404186 2.148057 13 H 5.475781 3.978626 3.452548 2.176586 1.084762 14 H 4.676289 3.395141 2.143324 1.087749 2.162658 15 H 2.762257 2.145340 1.084604 2.147000 3.449077 16 C 1.559056 2.484219 3.165847 4.400934 5.062113 17 H 2.207466 2.787693 2.963578 4.171186 5.070710 18 H 2.164756 3.420711 4.166244 5.454073 6.119019 19 H 2.218501 2.737233 3.496490 4.504237 4.926079 20 C 1.544257 2.535577 3.074443 4.421355 5.246224 21 H 2.191536 2.795002 3.326163 4.509472 5.218925 22 H 2.158256 3.459786 4.104530 5.475034 6.271196 23 H 2.202715 2.856978 2.890166 4.222983 5.289716 24 H 1.094301 2.118537 3.402559 4.543161 4.838390 6 7 8 9 10 6 C 0.000000 7 C 1.484264 0.000000 8 N 2.472192 1.601033 0.000000 9 O 2.819956 2.370300 1.211039 0.000000 10 O 3.368602 2.406386 1.213658 2.188240 0.000000 11 H 2.113493 1.102861 2.111537 2.518234 3.051264 12 H 1.086099 2.201540 2.687294 2.544150 3.741173 13 H 2.134494 3.468768 4.468990 4.799164 5.152036 14 H 3.369699 3.890840 5.104589 5.916902 5.366272 15 H 3.931182 3.463223 4.569962 5.664497 4.493687 16 C 4.715281 3.491904 4.390784 5.301409 4.458294 17 H 5.015739 4.003450 5.094529 6.066217 5.137323 18 H 5.693627 4.374656 5.026562 5.903219 4.954229 19 H 4.463741 3.334137 4.365054 5.083895 4.712037 20 C 4.994001 3.779930 4.042796 5.206931 3.426031 21 H 4.933522 3.816465 3.733901 4.904793 2.866260 22 H 5.921269 4.601924 4.719084 5.808204 4.049269 23 H 5.313444 4.286745 4.809908 6.001783 4.264046 24 H 4.083116 2.607392 2.704738 3.639023 2.547401 11 12 13 14 15 11 H 0.000000 12 H 2.538860 0.000000 13 H 4.097590 2.504735 0.000000 14 H 4.634684 4.294681 2.479672 0.000000 15 H 4.093754 5.016203 4.319626 2.442791 0.000000 16 C 3.294955 5.563271 6.099540 5.139235 3.168358 17 H 3.953638 5.963890 6.049528 4.711220 2.664677 18 H 4.106780 6.489100 7.168609 6.174226 4.054091 19 H 2.825499 5.194899 5.911416 5.303765 3.734923 20 C 4.220278 5.892007 6.292116 5.077365 2.866654 21 H 4.447119 5.762528 6.220303 5.170916 3.264214 22 H 4.869758 6.765034 7.331950 6.130127 3.836999 23 H 4.790649 6.307292 6.280043 4.670807 2.310210 24 H 2.606832 4.740592 5.910685 5.498176 3.794792 16 17 18 19 20 16 C 0.000000 17 H 1.094253 0.000000 18 H 1.094170 1.774306 0.000000 19 H 1.094904 1.777797 1.771668 0.000000 20 C 2.558053 2.818368 2.764741 3.523405 0.000000 21 H 3.517013 3.826241 3.768799 4.376588 1.092865 22 H 2.781369 3.150865 2.538330 3.780645 1.093899 23 H 2.810092 2.628022 3.110627 3.832960 1.094695 24 H 2.156849 3.079273 2.451257 2.522401 2.153959 21 22 23 24 21 H 0.000000 22 H 1.772379 0.000000 23 H 1.780932 1.765279 0.000000 24 H 2.518147 2.444253 3.080720 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.750748 -0.473586 0.231967 2 6 0 -0.526195 0.374796 0.061242 3 6 0 -0.570389 1.667248 -0.437350 4 6 0 0.585601 2.455953 -0.501780 5 6 0 1.860428 2.009820 -0.055230 6 6 0 1.980874 0.745271 0.431301 7 6 0 0.791612 -0.135153 0.547696 8 7 0 1.198442 -1.535989 -0.112195 9 8 0 2.154533 -2.069215 0.405662 10 8 0 0.536936 -1.908198 -1.059210 11 1 0 0.669950 -0.425984 1.604539 12 1 0 2.934976 0.328931 0.741077 13 1 0 2.720792 2.665654 -0.135019 14 1 0 0.506091 3.456223 -0.921705 15 1 0 -1.509621 2.083042 -0.785666 16 6 0 -2.580341 0.085047 1.427945 17 1 0 -2.961289 1.088585 1.215389 18 1 0 -3.433902 -0.580290 1.589089 19 1 0 -1.998566 0.121372 2.354785 20 6 0 -2.608912 -0.551277 -1.049536 21 1 0 -2.031268 -0.944069 -1.890010 22 1 0 -3.449809 -1.226316 -0.865604 23 1 0 -3.023113 0.423494 -1.326329 24 1 0 -1.436669 -1.488132 0.495679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1259960 0.8910454 0.6058113 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.2440824722 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000934 -0.000203 -0.001582 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.980331047 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079576 -0.000134206 -0.000070051 2 6 -0.000098506 -0.000038431 0.000013047 3 6 -0.000026780 0.000042660 -0.000035234 4 6 -0.000053897 0.000004969 0.000089842 5 6 0.000178767 -0.000000192 -0.000016319 6 6 -0.000109620 -0.000050931 -0.000063161 7 6 -0.000080814 0.000009642 -0.000113069 8 7 0.000302774 -0.000379275 -0.000148048 9 8 -0.000034067 0.000136047 0.000074508 10 8 -0.000153167 0.000297821 0.000159694 11 1 -0.000014021 0.000024635 0.000073883 12 1 -0.000032472 -0.000016043 0.000009672 13 1 -0.000044042 0.000004528 0.000008285 14 1 0.000000589 -0.000003478 -0.000013432 15 1 0.000010453 -0.000013442 -0.000024530 16 6 -0.000013315 0.000001590 -0.000033689 17 1 0.000025484 0.000001719 -0.000000130 18 1 0.000021285 0.000010308 0.000018663 19 1 -0.000001682 -0.000016574 0.000005962 20 6 -0.000027482 0.000149841 0.000068632 21 1 -0.000006648 -0.000029608 -0.000007517 22 1 -0.000009190 -0.000024196 0.000009026 23 1 0.000041723 -0.000023926 -0.000009376 24 1 0.000045051 0.000046540 0.000003344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379275 RMS 0.000090994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359479 RMS 0.000062758 Search for a local minimum. Step number 21 out of a maximum of 134 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 16 17 18 19 20 21 DE= -6.40D-06 DEPred=-5.22D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.8120D+00 9.7929D-02 Trust test= 1.23D+00 RLast= 3.26D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00167 0.00234 0.00248 0.00255 0.00587 Eigenvalues --- 0.01574 0.01727 0.01964 0.02053 0.02124 Eigenvalues --- 0.02280 0.02338 0.03500 0.04162 0.04785 Eigenvalues --- 0.05268 0.05313 0.05429 0.05720 0.05737 Eigenvalues --- 0.05971 0.07179 0.07728 0.12598 0.15167 Eigenvalues --- 0.15587 0.15897 0.15984 0.16001 0.16010 Eigenvalues --- 0.16026 0.16127 0.16185 0.16389 0.17287 Eigenvalues --- 0.18104 0.19510 0.20444 0.21968 0.22275 Eigenvalues --- 0.24363 0.26450 0.28201 0.28330 0.30576 Eigenvalues --- 0.31353 0.32990 0.33820 0.34083 0.34271 Eigenvalues --- 0.34304 0.34334 0.34408 0.34894 0.35089 Eigenvalues --- 0.35142 0.35411 0.35525 0.36555 0.37677 Eigenvalues --- 0.42157 0.43912 0.46517 0.53831 0.92839 Eigenvalues --- 1.00788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.38786582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51502 -0.54546 -0.02096 0.00610 0.04530 Iteration 1 RMS(Cart)= 0.00429550 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83360 0.00000 0.00010 0.00017 0.00027 2.83387 R2 2.94619 0.00001 0.00003 -0.00014 -0.00011 2.94608 R3 2.91822 -0.00009 -0.00016 -0.00002 -0.00018 2.91804 R4 2.06793 -0.00005 -0.00021 0.00000 -0.00021 2.06772 R5 2.61915 -0.00001 -0.00004 0.00010 0.00006 2.61921 R6 2.82405 0.00006 -0.00001 0.00017 0.00016 2.82421 R7 2.64732 0.00003 0.00003 0.00006 0.00010 2.64741 R8 2.04960 0.00003 0.00004 0.00002 0.00006 2.04967 R9 2.68822 -0.00008 -0.00029 -0.00007 -0.00036 2.68786 R10 2.05555 0.00000 -0.00001 0.00000 -0.00002 2.05553 R11 2.57052 0.00008 0.00027 -0.00008 0.00019 2.57070 R12 2.04990 0.00000 0.00001 0.00000 0.00001 2.04991 R13 2.80485 -0.00004 -0.00013 0.00023 0.00010 2.80495 R14 2.05243 0.00003 -0.00004 0.00003 -0.00001 2.05242 R15 3.02551 -0.00013 -0.00099 -0.00130 -0.00230 3.02322 R16 2.08411 0.00000 0.00032 0.00003 0.00035 2.08446 R17 2.28853 0.00009 0.00020 0.00020 0.00040 2.28894 R18 2.29348 -0.00036 -0.00031 -0.00008 -0.00039 2.29309 R19 2.06784 0.00002 0.00009 -0.00003 0.00005 2.06789 R20 2.06768 -0.00002 -0.00010 0.00002 -0.00008 2.06760 R21 2.06907 -0.00001 -0.00003 0.00000 -0.00003 2.06904 R22 2.06522 0.00002 0.00004 0.00002 0.00006 2.06528 R23 2.06717 -0.00001 0.00001 -0.00001 0.00000 2.06717 R24 2.06867 0.00004 0.00007 0.00006 0.00012 2.06880 A1 1.89564 0.00000 0.00005 0.00031 0.00035 1.89600 A2 1.96905 -0.00002 -0.00012 -0.00061 -0.00073 1.96832 A3 1.89399 0.00001 0.00003 0.00014 0.00017 1.89416 A4 1.93790 0.00000 0.00022 -0.00032 -0.00011 1.93780 A5 1.87555 -0.00002 -0.00005 0.00013 0.00008 1.87563 A6 1.88898 0.00002 -0.00013 0.00039 0.00026 1.88924 A7 2.14423 -0.00019 -0.00110 -0.00025 -0.00134 2.14288 A8 2.08290 0.00024 0.00101 0.00057 0.00158 2.08448 A9 2.05265 -0.00004 -0.00001 -0.00032 -0.00033 2.05231 A10 2.11208 0.00005 0.00031 0.00016 0.00047 2.11255 A11 2.09512 -0.00004 -0.00021 -0.00020 -0.00042 2.09470 A12 2.07599 -0.00001 -0.00010 0.00004 -0.00006 2.07593 A13 2.15135 -0.00001 -0.00031 0.00010 -0.00021 2.15114 A14 2.06594 -0.00001 0.00000 -0.00004 -0.00003 2.06591 A15 2.06586 0.00002 0.00031 -0.00006 0.00024 2.06610 A16 2.07508 -0.00002 0.00005 -0.00014 -0.00009 2.07499 A17 2.09218 0.00005 0.00023 0.00022 0.00045 2.09262 A18 2.11546 -0.00003 -0.00029 -0.00009 -0.00038 2.11508 A19 2.10428 0.00003 0.00016 0.00006 0.00023 2.10451 A20 2.13668 0.00000 0.00000 -0.00002 -0.00002 2.13666 A21 2.04218 -0.00002 -0.00016 -0.00004 -0.00020 2.04198 A22 2.06987 -0.00001 -0.00025 0.00008 -0.00017 2.06970 A23 1.96977 0.00017 0.00180 0.00054 0.00235 1.97212 A24 1.88036 0.00003 -0.00045 -0.00049 -0.00094 1.87942 A25 1.85780 -0.00017 0.00026 0.00031 0.00057 1.85837 A26 1.89648 -0.00002 -0.00111 -0.00092 -0.00204 1.89445 A27 1.76427 -0.00001 -0.00038 0.00048 0.00010 1.76437 A28 1.99282 -0.00023 -0.00070 0.00006 -0.00063 1.99219 A29 2.03918 0.00019 0.00113 -0.00002 0.00111 2.04029 A30 2.25098 0.00005 -0.00041 -0.00004 -0.00045 2.25053 A31 1.94426 0.00001 -0.00018 0.00034 0.00016 1.94442 A32 1.88619 0.00002 -0.00004 0.00020 0.00017 1.88636 A33 1.95899 -0.00003 -0.00010 -0.00026 -0.00036 1.95864 A34 1.89093 -0.00001 0.00025 -0.00029 -0.00004 1.89089 A35 1.89546 0.00001 -0.00002 0.00004 0.00001 1.89547 A36 1.88600 0.00000 0.00011 -0.00004 0.00007 1.88607 A37 1.94181 0.00001 0.00041 -0.00032 0.00009 1.94190 A38 1.89515 0.00001 0.00011 -0.00012 -0.00001 1.89514 A39 1.95551 0.00004 0.00003 0.00031 0.00034 1.95585 A40 1.89002 -0.00002 -0.00022 -0.00011 -0.00032 1.88970 A41 1.90242 -0.00002 -0.00015 0.00004 -0.00011 1.90231 A42 1.87669 -0.00001 -0.00022 0.00021 -0.00001 1.87668 D1 -1.25362 0.00000 0.00267 0.00298 0.00565 -1.24798 D2 1.79714 -0.00001 0.00134 0.00303 0.00437 1.80151 D3 0.90262 -0.00001 0.00290 0.00237 0.00527 0.90789 D4 -2.32980 -0.00001 0.00157 0.00243 0.00400 -2.32580 D5 2.99569 0.00001 0.00268 0.00258 0.00526 3.00095 D6 -0.23674 0.00001 0.00136 0.00263 0.00399 -0.23275 D7 1.13418 -0.00001 -0.00152 0.00058 -0.00095 1.13323 D8 -3.07369 -0.00001 -0.00135 0.00054 -0.00080 -3.07450 D9 -0.99568 -0.00001 -0.00129 0.00047 -0.00082 -0.99650 D10 -1.04060 0.00001 -0.00155 0.00135 -0.00020 -1.04080 D11 1.03472 0.00001 -0.00138 0.00132 -0.00006 1.03466 D12 3.11272 0.00001 -0.00132 0.00125 -0.00007 3.11265 D13 -3.10332 -0.00001 -0.00149 0.00098 -0.00051 -3.10383 D14 -1.02800 -0.00001 -0.00132 0.00095 -0.00037 -1.02837 D15 1.05001 -0.00001 -0.00126 0.00088 -0.00038 1.04963 D16 1.01058 0.00001 -0.00091 -0.00019 -0.00111 1.00947 D17 3.08896 -0.00001 -0.00086 -0.00059 -0.00145 3.08751 D18 -1.12402 0.00000 -0.00104 -0.00023 -0.00127 -1.12529 D19 -3.13994 0.00000 -0.00078 -0.00047 -0.00125 -3.14119 D20 -1.06156 -0.00001 -0.00072 -0.00087 -0.00159 -1.06316 D21 1.00864 0.00000 -0.00091 -0.00051 -0.00141 1.00723 D22 -1.08537 0.00000 -0.00079 -0.00026 -0.00105 -1.08642 D23 0.99301 -0.00002 -0.00074 -0.00066 -0.00139 0.99162 D24 3.06321 -0.00001 -0.00092 -0.00029 -0.00121 3.06200 D25 3.07035 0.00003 -0.00185 0.00161 -0.00024 3.07011 D26 -0.07161 0.00001 -0.00117 0.00077 -0.00040 -0.07201 D27 0.01811 0.00002 -0.00060 0.00151 0.00091 0.01902 D28 -3.12386 0.00000 0.00008 0.00068 0.00076 -3.12310 D29 -3.08954 -0.00001 0.00086 -0.00203 -0.00116 -3.09070 D30 1.00450 0.00007 -0.00104 -0.00308 -0.00412 1.00038 D31 -0.92804 -0.00002 -0.00123 -0.00365 -0.00488 -0.93292 D32 -0.03404 -0.00003 -0.00045 -0.00197 -0.00242 -0.03646 D33 -2.22318 0.00006 -0.00236 -0.00302 -0.00538 -2.22857 D34 2.12746 -0.00003 -0.00254 -0.00360 -0.00614 2.12131 D35 -0.01474 -0.00001 0.00070 -0.00040 0.00030 -0.01444 D36 3.11772 -0.00001 0.00030 -0.00014 0.00016 3.11788 D37 3.12722 0.00001 0.00002 0.00043 0.00045 3.12767 D38 -0.02350 0.00001 -0.00037 0.00069 0.00031 -0.02319 D39 0.02796 -0.00001 0.00038 -0.00029 0.00009 0.02805 D40 3.13697 0.00000 -0.00008 -0.00059 -0.00067 3.13630 D41 -3.10450 -0.00001 0.00078 -0.00055 0.00023 -3.10427 D42 0.00451 0.00000 0.00032 -0.00085 -0.00053 0.00398 D43 -0.04439 0.00001 -0.00147 -0.00024 -0.00171 -0.04610 D44 3.08699 0.00002 -0.00079 -0.00034 -0.00114 3.08585 D45 3.13024 -0.00001 -0.00101 0.00006 -0.00096 3.12928 D46 -0.02157 0.00001 -0.00033 -0.00005 -0.00039 -0.02196 D47 0.04843 0.00001 0.00152 0.00137 0.00289 0.05132 D48 2.29077 0.00009 0.00409 0.00248 0.00657 2.29734 D49 -2.10509 0.00000 0.00330 0.00279 0.00609 -2.09901 D50 -3.08349 0.00000 0.00088 0.00147 0.00235 -3.08114 D51 -0.84114 0.00008 0.00345 0.00259 0.00603 -0.83511 D52 1.04618 -0.00001 0.00266 0.00289 0.00554 1.05172 D53 -2.95807 -0.00003 -0.00547 0.00083 -0.00464 -2.96270 D54 0.20286 -0.00006 -0.00652 0.00062 -0.00590 0.19696 D55 1.02550 -0.00002 -0.00675 0.00005 -0.00670 1.01880 D56 -2.09676 -0.00005 -0.00780 -0.00016 -0.00797 -2.10473 D57 -0.95439 0.00006 -0.00547 0.00076 -0.00471 -0.95909 D58 2.20654 0.00003 -0.00652 0.00055 -0.00597 2.20057 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.017775 0.001800 NO RMS Displacement 0.004295 0.001200 NO Predicted change in Energy=-1.550090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077690 -0.166877 0.078201 2 6 0 0.139744 -0.079807 1.559416 3 6 0 1.399205 -0.120451 2.136626 4 6 0 1.566968 0.049015 3.517133 5 6 0 0.486293 0.287591 4.410616 6 6 0 -0.780197 0.323631 3.915360 7 6 0 -1.026003 0.175692 2.459033 8 7 0 -2.186424 -0.914512 2.303168 9 8 0 -3.216707 -0.626096 2.871029 10 8 0 -1.921535 -1.910533 1.662667 11 1 0 -1.537137 1.083084 2.095582 12 1 0 -1.650964 0.450782 4.551913 13 1 0 0.678050 0.405989 5.471714 14 1 0 2.572589 -0.013265 3.927044 15 1 0 2.274550 -0.286015 1.517918 16 6 0 0.401398 1.165280 -0.574721 17 1 0 1.480536 1.302667 -0.456247 18 1 0 0.175529 1.119666 -1.644308 19 1 0 -0.109844 2.038599 -0.156714 20 6 0 0.629865 -1.382284 -0.559442 21 1 0 0.296442 -2.318487 -0.104714 22 1 0 0.381793 -1.410865 -1.624459 23 1 0 1.719336 -1.314024 -0.476432 24 1 0 -1.151598 -0.257643 -0.110832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499619 0.000000 3 C 2.533868 1.386025 0.000000 4 C 3.818084 2.426153 1.400951 0.000000 5 C 4.392543 2.895586 2.484137 1.422353 0.000000 6 C 3.931655 2.561157 2.847964 2.396494 1.360358 7 C 2.585539 1.494508 2.464402 2.803412 2.471484 8 N 3.155344 2.580883 3.676276 4.060794 3.609683 9 O 4.226606 3.644794 4.701241 4.874092 4.113072 10 O 2.991761 2.758820 3.802150 4.410048 4.263872 11 H 2.786075 2.109910 3.173686 3.567292 3.175918 12 H 4.782342 3.527492 3.932360 3.404009 2.148131 13 H 5.476248 3.978925 3.452537 2.176693 1.084766 14 H 4.675593 3.395413 2.143343 1.087741 2.162635 15 H 2.760437 2.145144 1.084638 2.147039 3.448853 16 C 1.558998 2.484602 3.162297 4.398621 5.062719 17 H 2.207547 2.787805 2.958863 4.167357 5.070035 18 H 2.164798 3.421092 4.163020 5.451869 6.119725 19 H 2.218185 2.737707 3.492583 4.501922 4.927668 20 C 1.544162 2.535000 3.074555 4.421000 5.245052 21 H 2.191543 2.793845 3.327319 4.509665 5.216885 22 H 2.158166 3.459388 4.104394 5.474656 6.270391 23 H 2.202923 2.857111 2.890531 4.222517 5.288554 24 H 1.094190 2.118707 3.402423 4.543872 4.839779 6 7 8 9 10 6 C 0.000000 7 C 1.484317 0.000000 8 N 2.471769 1.599818 0.000000 9 O 2.815882 2.368922 1.211253 0.000000 10 O 3.371761 2.405933 1.213452 2.188010 0.000000 11 H 2.112183 1.103048 2.110701 2.518644 3.049086 12 H 1.086095 2.201454 2.684698 2.537043 3.741225 13 H 2.134363 3.468873 4.470864 4.795612 5.160712 14 H 3.369691 3.891096 5.108564 5.916645 5.378120 15 H 3.930761 3.463021 4.572955 5.665728 4.501904 16 C 4.718619 3.495771 4.393700 5.307815 4.456742 17 H 5.018005 4.006453 5.096749 6.070831 5.136978 18 H 5.697105 4.378604 5.029838 5.911279 4.951351 19 H 4.469035 3.339446 4.368532 5.091210 4.710416 20 C 4.992222 3.778939 4.042874 5.209229 3.424391 21 H 4.929598 3.813474 3.732782 4.905247 2.865220 22 H 5.920160 4.601517 4.718936 5.811581 4.044773 23 H 5.312008 4.286385 4.810483 6.003604 4.264682 24 H 4.084856 2.609168 2.707349 3.645810 2.543649 11 12 13 14 15 11 H 0.000000 12 H 2.538961 0.000000 13 H 4.094359 2.504466 0.000000 14 H 4.630991 4.294672 2.480132 0.000000 15 H 4.091098 5.015741 4.319743 2.442766 0.000000 16 C 3.300786 5.568220 6.100199 5.135068 3.161344 17 H 3.958080 5.967719 6.048862 4.705050 2.655503 18 H 4.113556 6.494355 7.169354 6.170041 4.047407 19 H 2.832492 5.202632 5.913154 5.299309 3.727407 20 C 4.221740 5.889674 6.290873 5.077100 2.867442 21 H 4.446797 5.757206 6.218114 5.172037 3.267536 22 H 4.872451 6.763535 7.331057 6.129605 3.836972 23 H 4.792286 6.305373 6.278786 4.670183 2.311384 24 H 2.610451 4.742618 5.912092 5.498521 3.793696 16 17 18 19 20 16 C 0.000000 17 H 1.094281 0.000000 18 H 1.094128 1.774267 0.000000 19 H 1.094890 1.777815 1.771669 0.000000 20 C 2.557834 2.818378 2.764618 3.523039 0.000000 21 H 3.516896 3.826018 3.769068 4.376297 1.092897 22 H 2.781881 3.152017 2.539002 3.780845 1.093900 23 H 2.809550 2.627643 3.109683 3.832519 1.094760 24 H 2.156780 3.079287 2.451489 2.521920 2.153992 21 22 23 24 21 H 0.000000 22 H 1.772199 0.000000 23 H 1.780941 1.765323 0.000000 24 H 2.518718 2.443824 3.080888 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.750547 -0.476031 0.232169 2 6 0 -0.526698 0.373533 0.061021 3 6 0 -0.574424 1.666920 -0.434901 4 6 0 0.579591 2.458515 -0.500403 5 6 0 1.856247 2.014221 -0.057863 6 6 0 1.980472 0.748723 0.425519 7 6 0 0.793137 -0.134010 0.544745 8 7 0 1.201922 -1.535278 -0.110053 9 8 0 2.163756 -2.061114 0.405220 10 8 0 0.536378 -1.916915 -1.050197 11 1 0 0.674246 -0.421018 1.603142 12 1 0 2.936314 0.333356 0.731195 13 1 0 2.715407 2.671523 -0.138588 14 1 0 0.496709 3.459437 -0.918094 15 1 0 -1.515389 2.081166 -0.780481 16 6 0 -2.582823 0.084092 1.425505 17 1 0 -2.964185 1.086998 1.210578 18 1 0 -3.436143 -0.581542 1.586415 19 1 0 -2.002523 0.122470 2.353170 20 6 0 -2.606337 -0.556842 -1.050614 21 1 0 -2.026588 -0.949514 -1.889735 22 1 0 -3.446057 -1.233546 -0.867422 23 1 0 -3.022249 0.416687 -1.329465 24 1 0 -1.435772 -1.489583 0.498403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260637 0.8910982 0.6050499 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.2009233661 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000636 -0.000064 -0.000957 Ang= 0.13 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) = -554.980332713 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023137 0.000023582 0.000009977 2 6 -0.000015588 -0.000034622 -0.000022308 3 6 0.000006826 0.000007255 0.000031273 4 6 -0.000016034 -0.000000936 -0.000006420 5 6 0.000024688 0.000001867 0.000005535 6 6 -0.000008404 -0.000048783 -0.000003083 7 6 0.000044332 0.000085414 -0.000028527 8 7 -0.000024149 -0.000160901 -0.000102656 9 8 -0.000014203 0.000070135 0.000054339 10 8 0.000009907 0.000083646 0.000046692 11 1 -0.000002903 0.000001571 0.000012474 12 1 -0.000023419 0.000010370 -0.000005004 13 1 -0.000011370 -0.000002280 0.000001089 14 1 0.000001012 -0.000007116 -0.000004158 15 1 0.000000005 0.000003088 -0.000005964 16 6 -0.000017576 -0.000005950 0.000017545 17 1 0.000008578 0.000000307 -0.000008101 18 1 0.000013040 0.000005267 -0.000005052 19 1 0.000003963 0.000001454 -0.000005576 20 6 0.000001427 -0.000021543 0.000023092 21 1 -0.000001911 -0.000011942 -0.000012385 22 1 -0.000008874 -0.000000366 -0.000000601 23 1 -0.000005873 0.000001352 0.000012826 24 1 0.000013390 -0.000000868 -0.000005005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160901 RMS 0.000032487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087734 RMS 0.000017170 Search for a local minimum. Step number 22 out of a maximum of 134 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 16 17 18 19 20 21 22 DE= -1.67D-06 DEPred=-1.55D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 1.8120D+00 7.8730D-02 Trust test= 1.07D+00 RLast= 2.62D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00166 0.00235 0.00254 0.00266 0.00552 Eigenvalues --- 0.01516 0.01724 0.01962 0.02051 0.02121 Eigenvalues --- 0.02286 0.02339 0.03490 0.04204 0.04764 Eigenvalues --- 0.05270 0.05316 0.05406 0.05715 0.05735 Eigenvalues --- 0.05942 0.07004 0.07784 0.12473 0.15014 Eigenvalues --- 0.15517 0.15903 0.15984 0.15993 0.16015 Eigenvalues --- 0.16043 0.16127 0.16172 0.16480 0.17319 Eigenvalues --- 0.18132 0.19358 0.20580 0.21973 0.22099 Eigenvalues --- 0.24412 0.25892 0.28030 0.28330 0.30454 Eigenvalues --- 0.30878 0.32953 0.33962 0.34017 0.34173 Eigenvalues --- 0.34298 0.34352 0.34390 0.34600 0.35089 Eigenvalues --- 0.35134 0.35414 0.35663 0.35893 0.38274 Eigenvalues --- 0.42156 0.43955 0.46532 0.53944 0.92861 Eigenvalues --- 0.99148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.44737161D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03639 0.04175 -0.14493 0.05874 0.00805 Iteration 1 RMS(Cart)= 0.00074984 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83387 -0.00002 -0.00003 -0.00003 -0.00006 2.83381 R2 2.94608 0.00000 -0.00001 0.00001 0.00000 2.94607 R3 2.91804 0.00001 -0.00005 0.00004 -0.00001 2.91804 R4 2.06772 -0.00001 -0.00004 -0.00001 -0.00006 2.06766 R5 2.61921 0.00001 -0.00002 0.00003 0.00002 2.61923 R6 2.82421 -0.00001 0.00003 -0.00004 -0.00001 2.82420 R7 2.64741 -0.00001 0.00001 -0.00003 -0.00003 2.64739 R8 2.04967 0.00000 0.00002 -0.00001 0.00001 2.04968 R9 2.68786 0.00000 -0.00004 0.00000 -0.00005 2.68781 R10 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R11 2.57070 0.00001 0.00007 -0.00001 0.00006 2.57076 R12 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R13 2.80495 -0.00001 -0.00002 0.00003 0.00001 2.80496 R14 2.05242 0.00002 0.00001 0.00002 0.00003 2.05245 R15 3.02322 0.00003 0.00005 0.00007 0.00011 3.02333 R16 2.08446 0.00000 -0.00002 0.00002 0.00000 2.08446 R17 2.28894 0.00005 0.00001 0.00006 0.00007 2.28901 R18 2.29309 -0.00009 -0.00009 -0.00003 -0.00012 2.29297 R19 2.06789 0.00000 0.00003 -0.00001 0.00003 2.06792 R20 2.06760 0.00000 -0.00003 0.00002 0.00000 2.06760 R21 2.06904 0.00000 0.00000 0.00001 0.00000 2.06904 R22 2.06528 0.00000 0.00001 0.00000 0.00001 2.06529 R23 2.06717 0.00000 0.00000 0.00000 0.00001 2.06718 R24 2.06880 0.00000 0.00001 -0.00003 -0.00001 2.06878 A1 1.89600 0.00001 -0.00002 0.00008 0.00006 1.89606 A2 1.96832 -0.00002 0.00006 -0.00013 -0.00006 1.96825 A3 1.89416 0.00001 -0.00005 0.00010 0.00004 1.89421 A4 1.93780 0.00002 0.00011 0.00010 0.00021 1.93801 A5 1.87563 -0.00001 -0.00008 -0.00003 -0.00011 1.87552 A6 1.88924 0.00000 -0.00003 -0.00012 -0.00014 1.88909 A7 2.14288 -0.00001 -0.00018 0.00001 -0.00017 2.14272 A8 2.08448 0.00002 0.00015 0.00006 0.00021 2.08469 A9 2.05231 -0.00001 0.00002 -0.00008 -0.00007 2.05225 A10 2.11255 0.00001 0.00004 0.00005 0.00009 2.11264 A11 2.09470 -0.00001 -0.00002 -0.00008 -0.00010 2.09461 A12 2.07593 0.00000 -0.00002 0.00003 0.00001 2.07594 A13 2.15114 0.00000 -0.00004 0.00002 -0.00002 2.15112 A14 2.06591 -0.00001 -0.00003 -0.00002 -0.00005 2.06586 A15 2.06610 0.00001 0.00007 0.00000 0.00007 2.06617 A16 2.07499 -0.00001 0.00000 -0.00005 -0.00005 2.07494 A17 2.09262 0.00001 0.00007 0.00003 0.00010 2.09272 A18 2.11508 0.00000 -0.00006 0.00002 -0.00004 2.11503 A19 2.10451 0.00000 0.00004 0.00001 0.00006 2.10456 A20 2.13666 0.00001 0.00000 0.00007 0.00007 2.13674 A21 2.04198 -0.00002 -0.00005 -0.00008 -0.00013 2.04185 A22 2.06970 0.00001 -0.00007 0.00003 -0.00003 2.06967 A23 1.97212 0.00003 0.00010 0.00022 0.00033 1.97245 A24 1.87942 0.00001 0.00028 -0.00020 0.00008 1.87950 A25 1.85837 -0.00004 -0.00027 0.00004 -0.00023 1.85814 A26 1.89445 0.00000 0.00004 -0.00020 -0.00016 1.89429 A27 1.76437 0.00000 -0.00009 0.00010 0.00000 1.76437 A28 1.99219 -0.00008 -0.00022 -0.00008 -0.00029 1.99190 A29 2.04029 0.00000 0.00012 0.00000 0.00012 2.04041 A30 2.25053 0.00008 0.00010 0.00007 0.00017 2.25070 A31 1.94442 0.00001 0.00002 0.00005 0.00007 1.94449 A32 1.88636 0.00001 0.00001 0.00001 0.00001 1.88637 A33 1.95864 0.00000 -0.00005 0.00005 0.00000 1.95864 A34 1.89089 -0.00001 0.00000 -0.00008 -0.00007 1.89081 A35 1.89547 0.00000 0.00001 0.00001 0.00002 1.89549 A36 1.88607 -0.00001 0.00001 -0.00005 -0.00003 1.88604 A37 1.94190 0.00002 0.00011 0.00006 0.00017 1.94207 A38 1.89514 -0.00001 0.00002 -0.00008 -0.00006 1.89508 A39 1.95585 -0.00002 0.00001 -0.00008 -0.00007 1.95578 A40 1.88970 -0.00001 -0.00010 0.00000 -0.00010 1.88960 A41 1.90231 0.00000 -0.00001 0.00002 0.00001 1.90231 A42 1.87668 0.00001 -0.00003 0.00009 0.00005 1.87673 D1 -1.24798 -0.00001 -0.00052 0.00031 -0.00021 -1.24819 D2 1.80151 -0.00001 -0.00064 0.00013 -0.00050 1.80101 D3 0.90789 0.00001 -0.00035 0.00041 0.00006 0.90795 D4 -2.32580 0.00001 -0.00047 0.00023 -0.00024 -2.32604 D5 3.00095 0.00000 -0.00038 0.00025 -0.00013 3.00081 D6 -0.23275 -0.00001 -0.00050 0.00007 -0.00043 -0.23318 D7 1.13323 0.00000 -0.00024 -0.00005 -0.00029 1.13294 D8 -3.07450 -0.00001 -0.00022 -0.00011 -0.00033 -3.07483 D9 -0.99650 -0.00001 -0.00023 -0.00014 -0.00037 -0.99687 D10 -1.04080 0.00001 -0.00038 -0.00001 -0.00039 -1.04119 D11 1.03466 0.00000 -0.00036 -0.00008 -0.00043 1.03422 D12 3.11265 0.00000 -0.00037 -0.00010 -0.00047 3.11218 D13 -3.10383 0.00000 -0.00036 0.00009 -0.00027 -3.10410 D14 -1.02837 0.00000 -0.00034 0.00002 -0.00031 -1.02868 D15 1.04963 0.00000 -0.00034 0.00000 -0.00034 1.04928 D16 1.00947 0.00000 -0.00034 0.00092 0.00058 1.01005 D17 3.08751 0.00000 -0.00039 0.00090 0.00052 3.08802 D18 -1.12529 0.00000 -0.00041 0.00091 0.00050 -1.12479 D19 -3.14119 0.00001 -0.00023 0.00100 0.00076 -3.14042 D20 -1.06316 0.00001 -0.00028 0.00099 0.00070 -1.06245 D21 1.00723 0.00000 -0.00031 0.00099 0.00069 1.00791 D22 -1.08642 0.00000 -0.00029 0.00095 0.00066 -1.08575 D23 0.99162 0.00000 -0.00034 0.00094 0.00060 0.99222 D24 3.06200 0.00000 -0.00036 0.00095 0.00059 3.06258 D25 3.07011 0.00001 0.00014 0.00020 0.00034 3.07045 D26 -0.07201 0.00001 0.00008 0.00017 0.00025 -0.07176 D27 0.01902 0.00001 0.00025 0.00037 0.00062 0.01964 D28 -3.12310 0.00001 0.00019 0.00034 0.00053 -3.12257 D29 -3.09070 -0.00002 -0.00026 -0.00043 -0.00069 -3.09138 D30 1.00038 0.00001 0.00009 -0.00073 -0.00064 0.99974 D31 -0.93292 -0.00001 -0.00001 -0.00084 -0.00085 -0.93377 D32 -0.03646 -0.00002 -0.00038 -0.00059 -0.00098 -0.03744 D33 -2.22857 0.00001 -0.00003 -0.00090 -0.00093 -2.22950 D34 2.12131 -0.00001 -0.00013 -0.00101 -0.00114 2.12017 D35 -0.01444 0.00000 -0.00001 0.00004 0.00002 -0.01441 D36 3.11788 0.00000 -0.00005 -0.00008 -0.00013 3.11776 D37 3.12767 0.00000 0.00005 0.00007 0.00012 3.12779 D38 -0.02319 0.00000 0.00001 -0.00005 -0.00004 -0.02323 D39 0.02805 -0.00001 -0.00009 -0.00022 -0.00031 0.02774 D40 3.13630 0.00000 -0.00003 -0.00024 -0.00027 3.13603 D41 -3.10427 0.00000 -0.00006 -0.00010 -0.00016 -3.10443 D42 0.00398 0.00000 0.00000 -0.00012 -0.00011 0.00387 D43 -0.04610 0.00000 -0.00006 -0.00003 -0.00009 -0.04619 D44 3.08585 0.00001 0.00012 0.00015 0.00027 3.08612 D45 3.12928 0.00000 -0.00012 -0.00001 -0.00014 3.12914 D46 -0.02196 0.00000 0.00005 0.00017 0.00022 -0.02174 D47 0.05132 0.00001 0.00029 0.00043 0.00072 0.05204 D48 2.29734 0.00002 0.00014 0.00080 0.00094 2.29829 D49 -2.09901 0.00000 -0.00008 0.00085 0.00077 -2.09823 D50 -3.08114 0.00000 0.00013 0.00026 0.00038 -3.08075 D51 -0.83511 0.00001 -0.00003 0.00063 0.00060 -0.83451 D52 1.05172 -0.00001 -0.00024 0.00067 0.00043 1.05216 D53 -2.96270 -0.00002 -0.00039 -0.00018 -0.00057 -2.96327 D54 0.19696 0.00000 -0.00068 0.00029 -0.00040 0.19656 D55 1.01880 -0.00001 -0.00017 -0.00043 -0.00059 1.01820 D56 -2.10473 0.00000 -0.00046 0.00004 -0.00042 -2.10514 D57 -0.95909 0.00000 -0.00008 -0.00026 -0.00034 -0.95943 D58 2.20057 0.00002 -0.00037 0.00020 -0.00016 2.20040 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.184461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077499 -0.167155 0.078160 2 6 0 0.139737 -0.079865 1.559359 3 6 0 1.399250 -0.120095 2.136509 4 6 0 1.567121 0.049133 3.517018 5 6 0 0.486462 0.287029 4.410662 6 6 0 -0.780071 0.322976 3.915427 7 6 0 -1.025930 0.175757 2.459031 8 7 0 -2.187112 -0.913713 2.303072 9 8 0 -3.216805 -0.624761 2.871810 10 8 0 -1.923238 -1.909550 1.661990 11 1 0 -1.536621 1.083613 2.096112 12 1 0 -1.650907 0.449861 4.551968 13 1 0 0.678158 0.405041 5.471811 14 1 0 2.572830 -0.012951 3.926749 15 1 0 2.274575 -0.285245 1.517650 16 6 0 0.400963 1.165157 -0.574899 17 1 0 1.479986 1.303315 -0.456139 18 1 0 0.175517 1.119158 -1.644556 19 1 0 -0.111019 2.038240 -0.157304 20 6 0 0.630449 -1.382493 -0.559170 21 1 0 0.296868 -2.318842 -0.104843 22 1 0 0.382934 -1.410951 -1.624323 23 1 0 1.719860 -1.314128 -0.475526 24 1 0 -1.151311 -0.258394 -0.111017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499587 0.000000 3 C 2.533733 1.386035 0.000000 4 C 3.818023 2.426210 1.400937 0.000000 5 C 4.392596 2.895644 2.484090 1.422329 0.000000 6 C 3.931724 2.561130 2.847859 2.396462 1.360387 7 C 2.585664 1.494501 2.464356 2.803442 2.471552 8 N 3.155637 2.581209 3.676896 4.061404 3.609946 9 O 4.227189 3.644971 4.701417 4.874052 4.112616 10 O 2.991857 2.759375 3.803452 4.411369 4.264599 11 H 2.786680 2.109967 3.173308 3.566839 3.175618 12 H 4.782392 3.527424 3.932270 3.404028 2.148215 13 H 5.476303 3.978984 3.452533 2.176728 1.084764 14 H 4.675431 3.395431 2.143299 1.087742 2.162658 15 H 2.760132 2.145100 1.084645 2.147038 3.448821 16 C 1.558996 2.484628 3.162306 4.398775 5.063026 17 H 2.207605 2.787774 2.958790 4.167318 5.070077 18 H 2.164803 3.421112 4.162899 5.451914 6.120032 19 H 2.218183 2.737915 3.492979 4.502593 4.928493 20 C 1.544160 2.534917 3.074311 4.420658 5.244737 21 H 2.191666 2.794151 3.327671 4.509847 5.216923 22 H 2.158119 3.459302 4.104030 5.474261 6.270159 23 H 2.202865 2.856738 2.889850 4.221637 5.287703 24 H 1.094159 2.118687 3.402332 4.543906 4.839976 6 7 8 9 10 6 C 0.000000 7 C 1.484321 0.000000 8 N 2.471609 1.599878 0.000000 9 O 2.815141 2.368786 1.211290 0.000000 10 O 3.371792 2.406022 1.213387 2.188073 0.000000 11 H 2.112071 1.103049 2.110754 2.518584 3.049092 12 H 1.086112 2.201388 2.684097 2.535701 3.740716 13 H 2.134361 3.468909 4.470994 4.794918 5.161330 14 H 3.369706 3.891128 5.109280 5.916678 5.379670 15 H 3.930666 3.462955 4.573676 5.666064 4.503425 16 C 4.718807 3.495664 4.393467 5.307717 4.456389 17 H 5.017919 4.006148 5.096672 6.070632 5.137208 18 H 5.697409 4.378689 5.029747 5.911571 4.950868 19 H 4.469553 3.339329 4.367796 5.090483 4.709460 20 C 4.992015 3.779058 4.043617 5.210293 3.425297 21 H 4.929662 3.813958 3.733979 4.906757 2.866721 22 H 5.920128 4.601774 4.719832 5.813039 4.045600 23 H 5.311331 4.286111 4.810963 6.004211 4.265637 24 H 4.085103 2.609475 2.707426 3.646608 2.542782 11 12 13 14 15 11 H 0.000000 12 H 2.538884 0.000000 13 H 4.094026 2.504529 0.000000 14 H 4.630472 4.294769 2.480265 0.000000 15 H 4.090674 5.015663 4.319772 2.442715 0.000000 16 C 3.300785 5.568355 6.100600 5.135151 3.161147 17 H 3.957546 5.967580 6.049001 4.704952 2.655322 18 H 4.114035 6.494666 7.169749 6.169945 4.046967 19 H 2.832232 5.203023 5.914142 5.299993 3.727615 20 C 4.222369 5.889468 6.290492 5.076609 2.867104 21 H 4.447762 5.757206 6.218037 5.172124 3.267924 22 H 4.873313 6.763556 7.330764 6.128984 3.836341 23 H 4.792406 6.304714 6.277858 4.669116 2.310641 24 H 2.611679 4.742852 5.912282 5.498456 3.793412 16 17 18 19 20 16 C 0.000000 17 H 1.094295 0.000000 18 H 1.094125 1.774230 0.000000 19 H 1.094890 1.777840 1.771647 0.000000 20 C 2.558014 2.818846 2.764650 3.523165 0.000000 21 H 3.517107 3.826644 3.768991 4.376448 1.092904 22 H 2.781717 3.152050 2.538678 3.780616 1.093903 23 H 2.810021 2.628483 3.110066 3.832983 1.094753 24 H 2.156673 3.079248 2.451502 2.521682 2.153859 21 22 23 24 21 H 0.000000 22 H 1.772144 0.000000 23 H 1.780944 1.765355 0.000000 24 H 2.518473 2.443847 3.080757 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.750554 -0.476475 0.231720 2 6 0 -0.526890 0.373384 0.060998 3 6 0 -0.575120 1.667102 -0.434039 4 6 0 0.578632 2.459046 -0.499655 5 6 0 1.855624 2.014784 -0.058131 6 6 0 1.980296 0.749078 0.424671 7 6 0 0.793161 -0.133859 0.544428 8 7 0 1.202470 -1.535203 -0.110027 9 8 0 2.165021 -2.059928 0.405125 10 8 0 0.536829 -1.917701 -1.049668 11 1 0 0.674758 -0.420551 1.602968 12 1 0 2.936319 0.333699 0.729825 13 1 0 2.714678 2.672192 -0.139076 14 1 0 0.495217 3.460165 -0.916770 15 1 0 -1.516381 2.081280 -0.778913 16 6 0 -2.582661 0.082432 1.425742 17 1 0 -2.964035 1.085598 1.211979 18 1 0 -3.436021 -0.583295 1.586032 19 1 0 -2.002272 0.119734 2.353396 20 6 0 -2.606400 -0.556536 -1.051069 21 1 0 -2.026945 -0.949085 -1.890460 22 1 0 -3.446286 -1.233088 -0.868056 23 1 0 -3.022021 0.417244 -1.329450 24 1 0 -1.435629 -1.490181 0.497063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260449 0.8910439 0.6049701 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.1884121127 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000033 -0.000154 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980332657 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019365 0.000016283 -0.000000569 2 6 -0.000005375 -0.000004012 -0.000004131 3 6 0.000003997 0.000000812 0.000013733 4 6 -0.000006119 -0.000009189 0.000002543 5 6 -0.000008581 0.000002315 -0.000003324 6 6 0.000006431 -0.000009110 0.000006761 7 6 0.000049991 0.000027452 -0.000000314 8 7 -0.000022373 -0.000062619 -0.000038269 9 8 -0.000015269 0.000023952 0.000010182 10 8 0.000002904 0.000040316 0.000014387 11 1 -0.000001139 0.000000215 -0.000004255 12 1 -0.000005054 0.000006001 -0.000004098 13 1 -0.000005112 -0.000002831 0.000001097 14 1 -0.000001893 -0.000002868 0.000000969 15 1 -0.000002056 -0.000001170 0.000002793 16 6 0.000012268 -0.000016607 0.000007244 17 1 0.000000873 -0.000000590 -0.000004806 18 1 0.000008106 0.000002869 -0.000006678 19 1 0.000005840 -0.000002604 0.000000898 20 6 0.000015965 -0.000003169 0.000000213 21 1 -0.000005366 0.000002174 0.000004604 22 1 -0.000001833 -0.000000541 -0.000001187 23 1 -0.000000639 -0.000008375 0.000002118 24 1 -0.000006202 0.000001295 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062619 RMS 0.000014166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036684 RMS 0.000006998 Search for a local minimum. Step number 23 out of a maximum of 134 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 16 17 18 19 20 21 22 23 DE= 5.62D-08 DEPred=-1.18D-07 R=-4.74D-01 Trust test=-4.74D-01 RLast= 3.97D-03 DXMaxT set to 5.39D-01 ITU= -1 1 1 1 1 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00155 0.00237 0.00257 0.00267 0.00592 Eigenvalues --- 0.01402 0.01725 0.01957 0.02035 0.02117 Eigenvalues --- 0.02288 0.02344 0.03266 0.04351 0.04749 Eigenvalues --- 0.05266 0.05319 0.05383 0.05710 0.05744 Eigenvalues --- 0.05898 0.07112 0.07761 0.12581 0.14796 Eigenvalues --- 0.15496 0.15905 0.15964 0.15992 0.16016 Eigenvalues --- 0.16074 0.16132 0.16194 0.16401 0.17265 Eigenvalues --- 0.18010 0.19486 0.20432 0.21984 0.22066 Eigenvalues --- 0.24184 0.26573 0.27924 0.28503 0.30373 Eigenvalues --- 0.31221 0.32964 0.33913 0.34106 0.34211 Eigenvalues --- 0.34297 0.34348 0.34401 0.34582 0.35090 Eigenvalues --- 0.35123 0.35413 0.35562 0.36256 0.38059 Eigenvalues --- 0.42171 0.44257 0.46498 0.54021 0.91867 Eigenvalues --- 0.97912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.18335779D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13272 -0.08680 -0.08571 0.04522 -0.00544 Iteration 1 RMS(Cart)= 0.00050303 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83381 0.00000 0.00001 0.00001 0.00002 2.83383 R2 2.94607 -0.00001 -0.00001 -0.00003 -0.00004 2.94604 R3 2.91804 0.00001 -0.00001 0.00004 0.00003 2.91807 R4 2.06766 0.00001 0.00000 0.00000 0.00000 2.06766 R5 2.61923 0.00001 0.00000 0.00002 0.00002 2.61925 R6 2.82420 -0.00002 0.00001 -0.00005 -0.00004 2.82416 R7 2.64739 0.00000 0.00000 -0.00001 -0.00001 2.64738 R8 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R9 2.68781 0.00000 -0.00001 0.00000 -0.00001 2.68780 R10 2.05553 0.00000 0.00000 0.00000 0.00000 2.05554 R11 2.57076 -0.00001 0.00000 0.00000 0.00000 2.57076 R12 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R13 2.80496 0.00000 0.00002 -0.00003 -0.00001 2.80495 R14 2.05245 0.00000 0.00000 0.00000 0.00000 2.05246 R15 3.02333 0.00003 0.00001 0.00008 0.00009 3.02342 R16 2.08446 0.00000 -0.00001 0.00002 0.00001 2.08447 R17 2.28901 0.00002 0.00002 0.00001 0.00003 2.28903 R18 2.29297 -0.00004 -0.00003 -0.00003 -0.00006 2.29291 R19 2.06792 0.00000 0.00000 -0.00001 -0.00001 2.06791 R20 2.06760 0.00001 0.00000 0.00001 0.00001 2.06761 R21 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 R22 2.06529 0.00000 0.00001 0.00000 0.00000 2.06529 R23 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R24 2.06878 0.00000 0.00000 -0.00001 0.00000 2.06878 A1 1.89606 0.00001 0.00005 0.00006 0.00010 1.89616 A2 1.96825 -0.00001 -0.00005 -0.00008 -0.00013 1.96812 A3 1.89421 0.00000 0.00001 0.00000 0.00000 1.89421 A4 1.93801 0.00000 0.00001 -0.00003 -0.00002 1.93799 A5 1.87552 0.00000 -0.00002 0.00005 0.00003 1.87555 A6 1.88909 0.00000 0.00001 0.00002 0.00003 1.88912 A7 2.14272 0.00002 -0.00003 0.00002 -0.00001 2.14271 A8 2.08469 -0.00001 0.00005 0.00002 0.00008 2.08477 A9 2.05225 -0.00001 -0.00003 -0.00004 -0.00006 2.05219 A10 2.11264 0.00000 0.00002 0.00001 0.00003 2.11267 A11 2.09461 0.00000 -0.00002 0.00000 -0.00003 2.09458 A12 2.07594 0.00000 0.00000 0.00000 -0.00001 2.07594 A13 2.15112 0.00000 0.00000 0.00000 0.00000 2.15113 A14 2.06586 0.00000 -0.00001 -0.00001 -0.00002 2.06584 A15 2.06617 0.00000 0.00001 0.00001 0.00002 2.06619 A16 2.07494 0.00000 -0.00002 -0.00001 -0.00002 2.07492 A17 2.09272 0.00000 0.00003 0.00000 0.00003 2.09275 A18 2.11503 0.00000 -0.00001 0.00001 0.00000 2.11503 A19 2.10456 0.00000 0.00002 -0.00002 0.00000 2.10456 A20 2.13674 0.00000 0.00000 0.00004 0.00004 2.13677 A21 2.04185 0.00000 -0.00002 -0.00001 -0.00003 2.04182 A22 2.06967 0.00001 0.00000 0.00005 0.00004 2.06971 A23 1.97245 0.00000 0.00003 0.00007 0.00009 1.97254 A24 1.87950 0.00000 0.00004 -0.00007 -0.00003 1.87947 A25 1.85814 0.00000 -0.00005 0.00001 -0.00004 1.85810 A26 1.89429 0.00000 -0.00003 -0.00002 -0.00004 1.89425 A27 1.76437 0.00000 0.00003 -0.00006 -0.00003 1.76434 A28 1.99190 -0.00001 -0.00003 -0.00002 -0.00005 1.99185 A29 2.04041 -0.00001 0.00002 -0.00002 0.00000 2.04041 A30 2.25070 0.00002 0.00001 0.00004 0.00005 2.25075 A31 1.94449 0.00001 0.00003 0.00003 0.00006 1.94455 A32 1.88637 0.00001 0.00002 0.00002 0.00004 1.88641 A33 1.95864 -0.00001 -0.00002 -0.00003 -0.00005 1.95859 A34 1.89081 -0.00001 -0.00003 -0.00002 -0.00005 1.89076 A35 1.89549 0.00000 0.00000 0.00000 0.00001 1.89549 A36 1.88604 0.00000 -0.00001 0.00000 -0.00001 1.88603 A37 1.94207 -0.00001 0.00001 -0.00005 -0.00004 1.94202 A38 1.89508 0.00000 -0.00001 0.00001 -0.00001 1.89507 A39 1.95578 0.00001 0.00001 0.00002 0.00003 1.95582 A40 1.88960 0.00000 -0.00003 0.00002 -0.00001 1.88959 A41 1.90231 0.00000 0.00000 -0.00001 -0.00001 1.90230 A42 1.87673 0.00000 0.00002 0.00002 0.00004 1.87677 D1 -1.24819 0.00000 0.00002 0.00059 0.00061 -1.24758 D2 1.80101 0.00000 0.00003 0.00064 0.00067 1.80168 D3 0.90795 0.00000 0.00003 0.00053 0.00056 0.90851 D4 -2.32604 0.00000 0.00004 0.00059 0.00063 -2.32541 D5 3.00081 0.00000 0.00002 0.00050 0.00051 3.00133 D6 -0.23318 0.00000 0.00003 0.00055 0.00058 -0.23260 D7 1.13294 0.00000 -0.00002 0.00005 0.00003 1.13297 D8 -3.07483 0.00000 -0.00003 0.00006 0.00003 -3.07480 D9 -0.99687 0.00000 -0.00004 0.00005 0.00001 -0.99686 D10 -1.04119 0.00000 0.00000 0.00014 0.00014 -1.04105 D11 1.03422 0.00000 -0.00001 0.00015 0.00014 1.03436 D12 3.11218 0.00000 -0.00002 0.00014 0.00012 3.11231 D13 -3.10410 0.00000 0.00000 0.00011 0.00010 -3.10399 D14 -1.02868 0.00000 -0.00001 0.00011 0.00010 -1.02858 D15 1.04928 0.00000 -0.00002 0.00011 0.00009 1.04937 D16 1.01005 0.00000 0.00001 0.00000 0.00001 1.01006 D17 3.08802 -0.00001 -0.00003 0.00000 -0.00003 3.08799 D18 -1.12479 0.00000 -0.00001 0.00004 0.00003 -1.12476 D19 -3.14042 0.00000 0.00004 -0.00001 0.00003 -3.14039 D20 -1.06245 0.00000 0.00000 -0.00001 -0.00001 -1.06246 D21 1.00791 0.00000 0.00002 0.00003 0.00006 1.00797 D22 -1.08575 0.00000 0.00002 0.00005 0.00007 -1.08568 D23 0.99222 0.00000 -0.00001 0.00005 0.00003 0.99225 D24 3.06258 0.00000 0.00001 0.00009 0.00010 3.06268 D25 3.07045 0.00001 0.00018 0.00020 0.00039 3.07084 D26 -0.07176 0.00000 0.00010 0.00020 0.00030 -0.07145 D27 0.01964 0.00000 0.00017 0.00014 0.00031 0.01995 D28 -3.12257 0.00000 0.00009 0.00014 0.00023 -3.12234 D29 -3.09138 -0.00001 -0.00017 -0.00034 -0.00052 -3.09190 D30 0.99974 -0.00001 -0.00012 -0.00046 -0.00058 0.99916 D31 -0.93377 0.00000 -0.00018 -0.00039 -0.00057 -0.93434 D32 -0.03744 -0.00001 -0.00017 -0.00028 -0.00045 -0.03789 D33 -2.22950 0.00000 -0.00011 -0.00040 -0.00051 -2.23001 D34 2.12017 0.00000 -0.00018 -0.00033 -0.00051 2.11967 D35 -0.01441 0.00000 -0.00005 0.00003 -0.00002 -0.01444 D36 3.11776 0.00000 -0.00006 0.00003 -0.00003 3.11773 D37 3.12779 0.00000 0.00003 0.00003 0.00006 3.12785 D38 -0.02323 0.00000 0.00002 0.00004 0.00006 -0.02317 D39 0.02774 0.00000 -0.00008 -0.00005 -0.00013 0.02760 D40 3.13603 0.00000 -0.00006 -0.00004 -0.00010 3.13593 D41 -3.10443 0.00000 -0.00007 -0.00006 -0.00013 -3.10456 D42 0.00387 0.00000 -0.00005 -0.00005 -0.00010 0.00377 D43 -0.04619 0.00000 0.00007 -0.00010 -0.00002 -0.04621 D44 3.08612 0.00000 0.00009 0.00010 0.00019 3.08631 D45 3.12914 0.00000 0.00005 -0.00011 -0.00005 3.12909 D46 -0.02174 0.00000 0.00007 0.00008 0.00016 -0.02158 D47 0.05204 0.00000 0.00005 0.00026 0.00031 0.05235 D48 2.29829 0.00000 0.00003 0.00040 0.00043 2.29872 D49 -2.09823 0.00000 0.00002 0.00034 0.00036 -2.09787 D50 -3.08075 0.00000 0.00003 0.00008 0.00011 -3.08064 D51 -0.83451 0.00000 0.00001 0.00022 0.00023 -0.83428 D52 1.05216 0.00000 0.00001 0.00015 0.00016 1.05232 D53 -2.96327 0.00000 -0.00028 0.00034 0.00006 -2.96322 D54 0.19656 0.00000 -0.00024 0.00028 0.00004 0.19661 D55 1.01820 0.00000 -0.00025 0.00022 -0.00003 1.01817 D56 -2.10514 0.00000 -0.00021 0.00016 -0.00005 -2.10519 D57 -0.95943 0.00000 -0.00021 0.00026 0.00004 -0.95939 D58 2.20040 0.00000 -0.00018 0.00020 0.00003 2.20043 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.046872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077543 -0.166966 0.078156 2 6 0 0.139730 -0.079542 1.559352 3 6 0 1.399292 -0.119374 2.136449 4 6 0 1.567180 0.049504 3.516994 5 6 0 0.486485 0.286663 4.410781 6 6 0 -0.780070 0.322372 3.915592 7 6 0 -1.025906 0.175684 2.459143 8 7 0 -2.187197 -0.913687 2.302840 9 8 0 -3.216842 -0.624814 2.871734 10 8 0 -1.923419 -1.909284 1.661409 11 1 0 -1.536593 1.083691 2.096590 12 1 0 -1.650949 0.448867 4.552155 13 1 0 0.678164 0.404343 5.471970 14 1 0 2.572950 -0.012280 3.926621 15 1 0 2.274647 -0.284013 1.517494 16 6 0 0.401273 1.165040 -0.575218 17 1 0 1.480339 1.302955 -0.456599 18 1 0 0.175754 1.118910 -1.644861 19 1 0 -0.110454 2.038335 -0.157759 20 6 0 0.630166 -1.382635 -0.558848 21 1 0 0.296293 -2.318775 -0.104302 22 1 0 0.382685 -1.411296 -1.624006 23 1 0 1.719587 -1.314558 -0.475135 24 1 0 -1.151375 -0.258002 -0.111001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499598 0.000000 3 C 2.533747 1.386046 0.000000 4 C 3.818060 2.426238 1.400932 0.000000 5 C 4.392670 2.895685 2.484083 1.422322 0.000000 6 C 3.931782 2.561139 2.847826 2.396439 1.360386 7 C 2.585711 1.494480 2.464300 2.803402 2.471545 8 N 3.155544 2.581310 3.677163 4.061681 3.610102 9 O 4.227163 3.645029 4.701575 4.874211 4.112674 10 O 2.991592 2.759520 3.803925 4.411839 4.264841 11 H 2.786942 2.109928 3.173071 3.566581 3.175466 12 H 4.782419 3.527409 3.932239 3.404027 2.148237 13 H 5.476378 3.979024 3.452536 2.176738 1.084763 14 H 4.675438 3.395445 2.143282 1.087743 2.162663 15 H 2.760106 2.145095 1.084646 2.147032 3.448812 16 C 1.558975 2.484709 3.162104 4.398859 5.063496 17 H 2.207629 2.787937 2.958629 4.167508 5.070698 18 H 2.164815 3.421194 4.162775 5.452013 6.120456 19 H 2.218128 2.737968 3.492625 4.502634 4.929123 20 C 1.544175 2.534828 3.074412 4.420578 5.244465 21 H 2.191649 2.793997 3.327903 4.509732 5.216364 22 H 2.158130 3.459244 4.104093 5.474199 6.269968 23 H 2.202901 2.856633 2.889883 4.221492 5.287403 24 H 1.094159 2.118697 3.402374 4.543946 4.840016 6 7 8 9 10 6 C 0.000000 7 C 1.484316 0.000000 8 N 2.471602 1.599924 0.000000 9 O 2.815077 2.368803 1.211303 0.000000 10 O 3.371776 2.406035 1.213354 2.188080 0.000000 11 H 2.112038 1.103052 2.110769 2.518546 3.049085 12 H 1.086114 2.201365 2.683940 2.535474 3.740526 13 H 2.134357 3.468899 4.471116 4.794941 5.161538 14 H 3.369697 3.891090 5.109618 5.916897 5.380254 15 H 3.930633 3.462899 4.573982 5.666265 4.503995 16 C 4.719432 3.496143 4.393689 5.308089 4.456250 17 H 5.018670 4.006689 5.096943 6.071046 5.137121 18 H 5.697957 4.379100 5.029844 5.911845 4.950546 19 H 4.470471 3.340015 4.368278 5.091153 4.709556 20 C 4.991636 3.778784 4.043106 5.209862 3.424572 21 H 4.928870 3.813370 3.733139 4.905957 2.865752 22 H 5.919861 4.601603 4.719326 5.812644 4.044757 23 H 5.310962 4.285854 4.810490 6.003800 4.264975 24 H 4.085113 2.609496 2.707301 3.646562 2.542484 11 12 13 14 15 11 H 0.000000 12 H 2.538874 0.000000 13 H 4.093880 2.504557 0.000000 14 H 4.630174 4.294795 2.480300 0.000000 15 H 4.090418 5.015634 4.319777 2.442687 0.000000 16 C 3.301590 5.569064 6.101132 5.135058 3.160495 17 H 3.958375 5.968421 6.049704 4.704919 2.654512 18 H 4.114830 6.495291 7.170237 6.169891 4.046484 19 H 2.833250 5.204117 5.914871 5.299796 3.726725 20 C 4.222436 5.888993 6.290180 5.076585 2.867487 21 H 4.447491 5.756230 6.217395 5.172178 3.268694 22 H 4.873544 6.763198 7.330534 6.128945 3.836575 23 H 4.792503 6.304271 6.277519 4.669006 2.310992 24 H 2.611894 4.742812 5.912315 5.498487 3.793454 16 17 18 19 20 16 C 0.000000 17 H 1.094292 0.000000 18 H 1.094131 1.774199 0.000000 19 H 1.094888 1.777839 1.771646 0.000000 20 C 2.557989 2.818802 2.764714 3.523127 0.000000 21 H 3.517066 3.826618 3.769023 4.376381 1.092905 22 H 2.781692 3.151959 2.538740 3.780611 1.093906 23 H 2.810050 2.628490 3.110217 3.832971 1.094752 24 H 2.156678 3.079276 2.451506 2.521679 2.153893 21 22 23 24 21 H 0.000000 22 H 1.772141 0.000000 23 H 1.780937 1.765381 0.000000 24 H 2.518446 2.443893 3.080800 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.750521 -0.476433 0.231737 2 6 0 -0.526870 0.373502 0.061205 3 6 0 -0.575148 1.667353 -0.433511 4 6 0 0.578637 2.459218 -0.499398 5 6 0 1.855757 2.014770 -0.058455 6 6 0 1.980456 0.749002 0.424176 7 6 0 0.793246 -0.133767 0.544364 8 7 0 1.202360 -1.535337 -0.109841 9 8 0 2.164992 -2.059956 0.405301 10 8 0 0.536525 -1.918024 -1.049225 11 1 0 0.675078 -0.420214 1.602999 12 1 0 2.936506 0.333487 0.729066 13 1 0 2.714866 2.672075 -0.139662 14 1 0 0.495122 3.460429 -0.916274 15 1 0 -1.516496 2.081665 -0.777993 16 6 0 -2.583163 0.082568 1.425314 17 1 0 -2.964666 1.085620 1.211261 18 1 0 -3.436483 -0.583258 1.585451 19 1 0 -2.003093 0.120130 2.353154 20 6 0 -2.605851 -0.556713 -1.051401 21 1 0 -2.026002 -0.949367 -1.890472 22 1 0 -3.445762 -1.233305 -0.868638 23 1 0 -3.021392 0.416999 -1.330133 24 1 0 -1.435588 -1.490069 0.497336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260105 0.8911006 0.6049317 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.1878825830 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000031 0.000009 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) = -554.980332713 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006655 0.000027588 0.000000425 2 6 0.000001728 -0.000004652 0.000002832 3 6 0.000000502 -0.000001647 0.000002093 4 6 -0.000001481 -0.000005815 0.000004029 5 6 -0.000009874 -0.000000323 -0.000002641 6 6 0.000004083 0.000007939 0.000001594 7 6 0.000031571 0.000005915 0.000008274 8 7 -0.000025705 -0.000012822 -0.000017734 9 8 -0.000005698 0.000012143 0.000001445 10 8 0.000001118 0.000006332 0.000000502 11 1 -0.000001684 0.000002140 -0.000006322 12 1 -0.000001836 0.000003329 -0.000002260 13 1 -0.000003059 -0.000002405 0.000001056 14 1 -0.000002934 -0.000004383 0.000002449 15 1 -0.000001515 -0.000003089 0.000003153 16 6 0.000005651 -0.000010933 0.000002296 17 1 0.000002841 -0.000002645 0.000000091 18 1 0.000006745 0.000000473 -0.000002619 19 1 0.000007018 0.000000408 -0.000000153 20 6 0.000004774 -0.000015826 -0.000000160 21 1 -0.000002746 0.000001155 0.000001453 22 1 -0.000000059 0.000001156 -0.000000433 23 1 -0.000001245 -0.000003580 0.000003032 24 1 -0.000001539 -0.000000460 -0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031571 RMS 0.000007709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023303 RMS 0.000003498 Search for a local minimum. Step number 24 out of a maximum of 134 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 16 17 18 19 20 21 22 23 24 DE= -5.61D-08 DEPred=-2.05D-08 R= 2.74D+00 Trust test= 2.74D+00 RLast= 2.24D-03 DXMaxT set to 5.39D-01 ITU= 0 -1 1 1 1 1 1 0 1 1 0 -1 1 0 0 1 1 1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00141 0.00237 0.00253 0.00266 0.00606 Eigenvalues --- 0.01381 0.01749 0.01969 0.02031 0.02136 Eigenvalues --- 0.02286 0.02362 0.03284 0.04377 0.04759 Eigenvalues --- 0.05271 0.05288 0.05353 0.05596 0.05742 Eigenvalues --- 0.05829 0.07173 0.07667 0.11956 0.14107 Eigenvalues --- 0.15496 0.15646 0.15914 0.15998 0.16006 Eigenvalues --- 0.16028 0.16119 0.16154 0.16302 0.16857 Eigenvalues --- 0.18170 0.19373 0.19985 0.21980 0.22465 Eigenvalues --- 0.24059 0.26263 0.27666 0.28359 0.30483 Eigenvalues --- 0.31452 0.32963 0.33913 0.34127 0.34287 Eigenvalues --- 0.34294 0.34389 0.34424 0.34755 0.35090 Eigenvalues --- 0.35123 0.35414 0.35555 0.36328 0.36761 Eigenvalues --- 0.42149 0.44020 0.46565 0.53432 0.91487 Eigenvalues --- 0.99173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.93796527D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59421 -0.57838 -0.05583 0.05434 -0.01434 Iteration 1 RMS(Cart)= 0.00039056 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83383 0.00000 0.00000 0.00001 0.00002 2.83384 R2 2.94604 -0.00001 -0.00002 -0.00004 -0.00005 2.94598 R3 2.91807 0.00001 0.00002 0.00004 0.00006 2.91813 R4 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R5 2.61925 0.00000 0.00001 0.00000 0.00001 2.61926 R6 2.82416 -0.00001 -0.00003 -0.00001 -0.00004 2.82412 R7 2.64738 0.00000 -0.00001 0.00001 0.00000 2.64738 R8 2.04968 0.00000 0.00000 0.00000 0.00000 2.04969 R9 2.68780 0.00000 0.00000 0.00000 0.00000 2.68780 R10 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R11 2.57076 -0.00001 0.00000 0.00000 0.00000 2.57075 R12 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R13 2.80495 0.00000 -0.00001 0.00000 -0.00002 2.80493 R14 2.05246 0.00000 0.00000 0.00000 0.00000 2.05246 R15 3.02342 0.00002 0.00010 0.00006 0.00016 3.02358 R16 2.08447 0.00000 0.00000 0.00001 0.00001 2.08448 R17 2.28903 0.00001 0.00001 0.00000 0.00001 2.28904 R18 2.29291 0.00000 -0.00002 -0.00001 -0.00003 2.29288 R19 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R20 2.06761 0.00000 0.00001 0.00000 0.00001 2.06761 R21 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 R22 2.06529 0.00000 0.00000 0.00000 -0.00001 2.06528 R23 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R24 2.06878 0.00000 -0.00001 0.00000 0.00000 2.06878 A1 1.89616 0.00001 0.00004 0.00008 0.00012 1.89628 A2 1.96812 -0.00001 -0.00005 -0.00007 -0.00012 1.96800 A3 1.89421 0.00000 0.00000 0.00001 0.00001 1.89422 A4 1.93799 0.00000 0.00000 0.00001 0.00000 1.93799 A5 1.87555 0.00000 0.00002 0.00001 0.00003 1.87559 A6 1.88912 0.00000 0.00000 -0.00003 -0.00003 1.88909 A7 2.14271 0.00001 0.00003 -0.00002 0.00001 2.14272 A8 2.08477 -0.00001 0.00000 0.00003 0.00003 2.08480 A9 2.05219 0.00000 -0.00003 -0.00001 -0.00003 2.05215 A10 2.11267 0.00000 0.00001 0.00000 0.00001 2.11268 A11 2.09458 0.00000 -0.00001 -0.00001 -0.00001 2.09457 A12 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A13 2.15113 0.00000 0.00000 0.00000 0.00000 2.15113 A14 2.06584 0.00000 -0.00001 0.00000 -0.00001 2.06583 A15 2.06619 0.00000 0.00000 0.00000 0.00001 2.06619 A16 2.07492 0.00000 -0.00001 0.00000 -0.00001 2.07491 A17 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A18 2.11503 0.00000 0.00001 0.00000 0.00000 2.11503 A19 2.10456 0.00000 -0.00001 -0.00001 -0.00002 2.10454 A20 2.13677 0.00000 0.00003 -0.00001 0.00002 2.13679 A21 2.04182 0.00000 -0.00002 0.00001 0.00000 2.04182 A22 2.06971 0.00000 0.00003 0.00001 0.00004 2.06975 A23 1.97254 0.00000 0.00002 0.00005 0.00007 1.97261 A24 1.87947 0.00000 -0.00002 -0.00004 -0.00006 1.87941 A25 1.85810 0.00000 -0.00003 0.00005 0.00002 1.85812 A26 1.89425 0.00000 0.00001 -0.00003 -0.00002 1.89423 A27 1.76434 0.00000 -0.00003 -0.00005 -0.00008 1.76425 A28 1.99185 0.00000 -0.00002 -0.00002 -0.00004 1.99182 A29 2.04041 0.00000 -0.00002 0.00000 -0.00002 2.04039 A30 2.25075 0.00001 0.00004 0.00001 0.00006 2.25080 A31 1.94455 0.00000 0.00002 0.00001 0.00003 1.94458 A32 1.88641 0.00000 0.00001 0.00001 0.00002 1.88642 A33 1.95859 0.00000 -0.00001 0.00000 -0.00002 1.95857 A34 1.89076 0.00000 -0.00002 -0.00001 -0.00003 1.89073 A35 1.89549 0.00000 0.00000 -0.00001 0.00000 1.89549 A36 1.88603 0.00000 0.00000 0.00000 0.00000 1.88603 A37 1.94202 0.00000 -0.00002 0.00002 0.00000 1.94202 A38 1.89507 0.00000 0.00000 -0.00002 -0.00002 1.89505 A39 1.95582 0.00000 0.00000 -0.00003 -0.00003 1.95579 A40 1.88959 0.00000 0.00001 0.00001 0.00002 1.88961 A41 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A42 1.87677 0.00000 0.00002 0.00001 0.00003 1.87680 D1 -1.24758 0.00000 0.00023 0.00033 0.00056 -1.24702 D2 1.80168 0.00000 0.00028 0.00030 0.00058 1.80226 D3 0.90851 0.00000 0.00022 0.00035 0.00057 0.90908 D4 -2.32541 0.00000 0.00027 0.00031 0.00058 -2.32483 D5 3.00133 0.00000 0.00019 0.00027 0.00046 3.00179 D6 -0.23260 0.00000 0.00023 0.00024 0.00047 -0.23213 D7 1.13297 0.00000 0.00003 -0.00002 0.00001 1.13298 D8 -3.07480 0.00000 0.00003 -0.00003 0.00000 -3.07480 D9 -0.99686 0.00000 0.00002 -0.00002 0.00000 -0.99686 D10 -1.04105 0.00000 0.00007 0.00001 0.00008 -1.04097 D11 1.03436 0.00000 0.00007 0.00000 0.00007 1.03443 D12 3.11231 0.00000 0.00006 0.00001 0.00007 3.11238 D13 -3.10399 0.00000 0.00006 0.00004 0.00010 -3.10390 D14 -1.02858 0.00000 0.00006 0.00003 0.00009 -1.02849 D15 1.04937 0.00000 0.00005 0.00004 0.00009 1.04946 D16 1.01006 0.00000 0.00007 0.00002 0.00010 1.01016 D17 3.08799 0.00000 0.00007 0.00004 0.00011 3.08810 D18 -1.12476 0.00000 0.00009 0.00003 0.00012 -1.12464 D19 -3.14039 0.00000 0.00009 0.00008 0.00017 -3.14022 D20 -1.06246 0.00000 0.00008 0.00010 0.00018 -1.06228 D21 1.00797 0.00000 0.00011 0.00008 0.00019 1.00816 D22 -1.08568 0.00000 0.00011 0.00008 0.00019 -1.08549 D23 0.99225 0.00000 0.00010 0.00009 0.00020 0.99245 D24 3.06268 0.00000 0.00013 0.00008 0.00021 3.06289 D25 3.07084 0.00000 0.00018 0.00004 0.00022 3.07106 D26 -0.07145 0.00000 0.00016 0.00001 0.00017 -0.07128 D27 0.01995 0.00000 0.00013 0.00007 0.00020 0.02016 D28 -3.12234 0.00000 0.00012 0.00004 0.00016 -3.12218 D29 -3.09190 0.00000 -0.00025 0.00004 -0.00021 -3.09211 D30 0.99916 0.00000 -0.00026 -0.00009 -0.00035 0.99881 D31 -0.93434 0.00000 -0.00023 -0.00003 -0.00025 -0.93460 D32 -0.03789 0.00000 -0.00021 0.00001 -0.00020 -0.03809 D33 -2.23001 0.00000 -0.00022 -0.00012 -0.00034 -2.23035 D34 2.11967 0.00000 -0.00018 -0.00006 -0.00024 2.11943 D35 -0.01444 0.00000 0.00000 -0.00008 -0.00007 -0.01451 D36 3.11773 0.00000 0.00000 -0.00002 -0.00003 3.11770 D37 3.12785 0.00000 0.00002 -0.00005 -0.00003 3.12782 D38 -0.02317 0.00000 0.00001 0.00000 0.00002 -0.02315 D39 0.02760 0.00000 -0.00007 -0.00001 -0.00008 0.02753 D40 3.13593 0.00000 -0.00004 -0.00001 -0.00005 3.13588 D41 -3.10456 0.00000 -0.00006 -0.00006 -0.00012 -3.10468 D42 0.00377 0.00000 -0.00003 -0.00006 -0.00010 0.00367 D43 -0.04621 0.00000 -0.00001 0.00009 0.00008 -0.04613 D44 3.08631 0.00000 0.00011 -0.00003 0.00008 3.08639 D45 3.12909 0.00000 -0.00004 0.00009 0.00005 3.12914 D46 -0.02158 0.00000 0.00009 -0.00003 0.00006 -0.02152 D47 0.05235 0.00000 0.00015 -0.00009 0.00006 0.05241 D48 2.29872 0.00000 0.00018 0.00003 0.00021 2.29893 D49 -2.09787 0.00000 0.00014 -0.00002 0.00012 -2.09776 D50 -3.08064 0.00000 0.00003 0.00002 0.00005 -3.08059 D51 -0.83428 0.00000 0.00006 0.00015 0.00021 -0.83407 D52 1.05232 0.00000 0.00002 0.00010 0.00011 1.05243 D53 -2.96322 0.00000 0.00022 -0.00009 0.00013 -2.96309 D54 0.19661 0.00001 0.00024 -0.00006 0.00018 0.19678 D55 1.01817 0.00000 0.00019 -0.00019 0.00000 1.01817 D56 -2.10519 0.00000 0.00021 -0.00016 0.00005 -2.10515 D57 -0.95939 0.00000 0.00019 -0.00015 0.00004 -0.95935 D58 2.20043 0.00000 0.00021 -0.00012 0.00009 2.20052 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-8.150175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,16) 1.559 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5442 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.386 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4945 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4223 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3604 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0848 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4843 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0861 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5999 -DE/DX = 0.0 ! ! R16 R(7,11) 1.1031 -DE/DX = 0.0 ! ! R17 R(8,9) 1.2113 -DE/DX = 0.0 ! ! R18 R(8,10) 1.2134 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0943 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0949 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0929 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0939 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6419 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.765 -DE/DX = 0.0 ! ! A3 A(2,1,24) 108.5301 -DE/DX = 0.0 ! ! A4 A(16,1,20) 111.0384 -DE/DX = 0.0 ! ! A5 A(16,1,24) 107.4614 -DE/DX = 0.0 ! ! A6 A(20,1,24) 108.2387 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7683 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4483 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0471 -DE/DX = 0.0 ! ! A11 A(2,3,15) 120.0106 -DE/DX = 0.0 ! ! A12 A(4,3,15) 118.9423 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.2504 -DE/DX = 0.0 ! ! A14 A(3,4,14) 118.3636 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.3838 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8841 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.9056 -DE/DX = 0.0 ! ! A18 A(6,5,13) 121.1822 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.5824 -DE/DX = 0.0 ! ! A20 A(5,6,12) 122.4281 -DE/DX = 0.0 ! ! A21 A(7,6,12) 116.9876 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.5856 -DE/DX = 0.0 ! ! A23 A(2,7,8) 113.0184 -DE/DX = 0.0 ! ! A24 A(2,7,11) 107.6856 -DE/DX = 0.0 ! ! A25 A(6,7,8) 106.4611 -DE/DX = 0.0 ! ! A26 A(6,7,11) 108.5323 -DE/DX = 0.0 ! ! A27 A(8,7,11) 101.0891 -DE/DX = 0.0 ! ! A28 A(7,8,9) 114.1248 -DE/DX = 0.0 ! ! A29 A(7,8,10) 116.9069 -DE/DX = 0.0 ! ! A30 A(9,8,10) 128.9583 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.4146 -DE/DX = 0.0 ! ! A32 A(1,16,18) 108.0831 -DE/DX = 0.0 ! ! A33 A(1,16,19) 112.2188 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3327 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.6037 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.0617 -DE/DX = 0.0 ! ! A37 A(1,20,21) 111.2697 -DE/DX = 0.0 ! ! A38 A(1,20,22) 108.5795 -DE/DX = 0.0 ! ! A39 A(1,20,23) 112.06 -DE/DX = 0.0 ! ! A40 A(21,20,22) 108.2655 -DE/DX = 0.0 ! ! A41 A(21,20,23) 108.9938 -DE/DX = 0.0 ! ! A42 A(22,20,23) 107.531 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -71.481 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 103.2287 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 52.0539 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -133.2364 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 171.9634 -DE/DX = 0.0 ! ! D6 D(24,1,2,7) -13.3269 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 64.9143 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -176.1732 -DE/DX = 0.0 ! ! D9 D(2,1,16,19) -57.1157 -DE/DX = 0.0 ! ! D10 D(20,1,16,17) -59.6479 -DE/DX = 0.0 ! ! D11 D(20,1,16,18) 59.2646 -DE/DX = 0.0 ! ! D12 D(20,1,16,19) 178.3221 -DE/DX = 0.0 ! ! D13 D(24,1,16,17) -177.8457 -DE/DX = 0.0 ! ! D14 D(24,1,16,18) -58.9332 -DE/DX = 0.0 ! ! D15 D(24,1,16,19) 60.1243 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 57.8725 -DE/DX = 0.0 ! ! D17 D(2,1,20,22) 176.9291 -DE/DX = 0.0 ! ! D18 D(2,1,20,23) -64.444 -DE/DX = 0.0 ! ! D19 D(16,1,20,21) -179.9312 -DE/DX = 0.0 ! ! D20 D(16,1,20,22) -60.8746 -DE/DX = 0.0 ! ! D21 D(16,1,20,23) 57.7524 -DE/DX = 0.0 ! ! D22 D(24,1,20,21) -62.2048 -DE/DX = 0.0 ! ! D23 D(24,1,20,22) 56.8518 -DE/DX = 0.0 ! ! D24 D(24,1,20,23) 175.4787 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 175.946 -DE/DX = 0.0 ! ! D26 D(1,2,3,15) -4.0941 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 1.1433 -DE/DX = 0.0 ! ! D28 D(7,2,3,15) -178.8968 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -177.1527 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 57.2478 -DE/DX = 0.0 ! ! D31 D(1,2,7,11) -53.534 -DE/DX = 0.0 ! ! D32 D(3,2,7,6) -2.1708 -DE/DX = 0.0 ! ! D33 D(3,2,7,8) -127.7703 -DE/DX = 0.0 ! ! D34 D(3,2,7,11) 121.4479 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -0.8272 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) 178.6328 -DE/DX = 0.0 ! ! D37 D(15,3,4,5) 179.2124 -DE/DX = 0.0 ! ! D38 D(15,3,4,14) -1.3276 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 1.5816 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 179.6757 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -177.8784 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) 0.2158 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -2.6476 -DE/DX = 0.0 ! ! D44 D(4,5,6,12) 176.8324 -DE/DX = 0.0 ! ! D45 D(13,5,6,7) 179.2834 -DE/DX = 0.0 ! ! D46 D(13,5,6,12) -1.2365 -DE/DX = 0.0 ! ! D47 D(5,6,7,2) 2.9996 -DE/DX = 0.0 ! ! D48 D(5,6,7,8) 131.707 -DE/DX = 0.0 ! ! D49 D(5,6,7,11) -120.1992 -DE/DX = 0.0 ! ! D50 D(12,6,7,2) -176.5078 -DE/DX = 0.0 ! ! D51 D(12,6,7,8) -47.8005 -DE/DX = 0.0 ! ! D52 D(12,6,7,11) 60.2933 -DE/DX = 0.0 ! ! D53 D(2,7,8,9) -169.7798 -DE/DX = 0.0 ! ! D54 D(2,7,8,10) 11.2647 -DE/DX = 0.0 ! ! D55 D(6,7,8,9) 58.3369 -DE/DX = 0.0 ! ! D56 D(6,7,8,10) -120.6186 -DE/DX = 0.0 ! ! D57 D(11,7,8,9) -54.969 -DE/DX = 0.0 ! ! D58 D(11,7,8,10) 126.0754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077543 -0.166966 0.078156 2 6 0 0.139730 -0.079542 1.559352 3 6 0 1.399292 -0.119374 2.136449 4 6 0 1.567180 0.049504 3.516994 5 6 0 0.486485 0.286663 4.410781 6 6 0 -0.780070 0.322372 3.915592 7 6 0 -1.025906 0.175684 2.459143 8 7 0 -2.187197 -0.913687 2.302840 9 8 0 -3.216842 -0.624814 2.871734 10 8 0 -1.923419 -1.909284 1.661409 11 1 0 -1.536593 1.083691 2.096590 12 1 0 -1.650949 0.448867 4.552155 13 1 0 0.678164 0.404343 5.471970 14 1 0 2.572950 -0.012280 3.926621 15 1 0 2.274647 -0.284013 1.517494 16 6 0 0.401273 1.165040 -0.575218 17 1 0 1.480339 1.302955 -0.456599 18 1 0 0.175754 1.118910 -1.644861 19 1 0 -0.110454 2.038335 -0.157759 20 6 0 0.630166 -1.382635 -0.558848 21 1 0 0.296293 -2.318775 -0.104302 22 1 0 0.382685 -1.411296 -1.624006 23 1 0 1.719587 -1.314558 -0.475135 24 1 0 -1.151375 -0.258002 -0.111001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499598 0.000000 3 C 2.533747 1.386046 0.000000 4 C 3.818060 2.426238 1.400932 0.000000 5 C 4.392670 2.895685 2.484083 1.422322 0.000000 6 C 3.931782 2.561139 2.847826 2.396439 1.360386 7 C 2.585711 1.494480 2.464300 2.803402 2.471545 8 N 3.155544 2.581310 3.677163 4.061681 3.610102 9 O 4.227163 3.645029 4.701575 4.874211 4.112674 10 O 2.991592 2.759520 3.803925 4.411839 4.264841 11 H 2.786942 2.109928 3.173071 3.566581 3.175466 12 H 4.782419 3.527409 3.932239 3.404027 2.148237 13 H 5.476378 3.979024 3.452536 2.176738 1.084763 14 H 4.675438 3.395445 2.143282 1.087743 2.162663 15 H 2.760106 2.145095 1.084646 2.147032 3.448812 16 C 1.558975 2.484709 3.162104 4.398859 5.063496 17 H 2.207629 2.787937 2.958629 4.167508 5.070698 18 H 2.164815 3.421194 4.162775 5.452013 6.120456 19 H 2.218128 2.737968 3.492625 4.502634 4.929123 20 C 1.544175 2.534828 3.074412 4.420578 5.244465 21 H 2.191649 2.793997 3.327903 4.509732 5.216364 22 H 2.158130 3.459244 4.104093 5.474199 6.269968 23 H 2.202901 2.856633 2.889883 4.221492 5.287403 24 H 1.094159 2.118697 3.402374 4.543946 4.840016 6 7 8 9 10 6 C 0.000000 7 C 1.484316 0.000000 8 N 2.471602 1.599924 0.000000 9 O 2.815077 2.368803 1.211303 0.000000 10 O 3.371776 2.406035 1.213354 2.188080 0.000000 11 H 2.112038 1.103052 2.110769 2.518546 3.049085 12 H 1.086114 2.201365 2.683940 2.535474 3.740526 13 H 2.134357 3.468899 4.471116 4.794941 5.161538 14 H 3.369697 3.891090 5.109618 5.916897 5.380254 15 H 3.930633 3.462899 4.573982 5.666265 4.503995 16 C 4.719432 3.496143 4.393689 5.308089 4.456250 17 H 5.018670 4.006689 5.096943 6.071046 5.137121 18 H 5.697957 4.379100 5.029844 5.911845 4.950546 19 H 4.470471 3.340015 4.368278 5.091153 4.709556 20 C 4.991636 3.778784 4.043106 5.209862 3.424572 21 H 4.928870 3.813370 3.733139 4.905957 2.865752 22 H 5.919861 4.601603 4.719326 5.812644 4.044757 23 H 5.310962 4.285854 4.810490 6.003800 4.264975 24 H 4.085113 2.609496 2.707301 3.646562 2.542484 11 12 13 14 15 11 H 0.000000 12 H 2.538874 0.000000 13 H 4.093880 2.504557 0.000000 14 H 4.630174 4.294795 2.480300 0.000000 15 H 4.090418 5.015634 4.319777 2.442687 0.000000 16 C 3.301590 5.569064 6.101132 5.135058 3.160495 17 H 3.958375 5.968421 6.049704 4.704919 2.654512 18 H 4.114830 6.495291 7.170237 6.169891 4.046484 19 H 2.833250 5.204117 5.914871 5.299796 3.726725 20 C 4.222436 5.888993 6.290180 5.076585 2.867487 21 H 4.447491 5.756230 6.217395 5.172178 3.268694 22 H 4.873544 6.763198 7.330534 6.128945 3.836575 23 H 4.792503 6.304271 6.277519 4.669006 2.310992 24 H 2.611894 4.742812 5.912315 5.498487 3.793454 16 17 18 19 20 16 C 0.000000 17 H 1.094292 0.000000 18 H 1.094131 1.774199 0.000000 19 H 1.094888 1.777839 1.771646 0.000000 20 C 2.557989 2.818802 2.764714 3.523127 0.000000 21 H 3.517066 3.826618 3.769023 4.376381 1.092905 22 H 2.781692 3.151959 2.538740 3.780611 1.093906 23 H 2.810050 2.628490 3.110217 3.832971 1.094752 24 H 2.156678 3.079276 2.451506 2.521679 2.153893 21 22 23 24 21 H 0.000000 22 H 1.772141 0.000000 23 H 1.780937 1.765381 0.000000 24 H 2.518446 2.443893 3.080800 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.750521 -0.476433 0.231737 2 6 0 -0.526870 0.373502 0.061205 3 6 0 -0.575148 1.667353 -0.433511 4 6 0 0.578637 2.459218 -0.499398 5 6 0 1.855757 2.014770 -0.058455 6 6 0 1.980456 0.749002 0.424176 7 6 0 0.793246 -0.133767 0.544364 8 7 0 1.202360 -1.535337 -0.109841 9 8 0 2.164992 -2.059956 0.405301 10 8 0 0.536525 -1.918024 -1.049225 11 1 0 0.675078 -0.420214 1.602999 12 1 0 2.936506 0.333487 0.729066 13 1 0 2.714866 2.672075 -0.139662 14 1 0 0.495122 3.460429 -0.916274 15 1 0 -1.516496 2.081665 -0.777993 16 6 0 -2.583163 0.082568 1.425314 17 1 0 -2.964666 1.085620 1.211261 18 1 0 -3.436483 -0.583258 1.585451 19 1 0 -2.003093 0.120130 2.353154 20 6 0 -2.605851 -0.556713 -1.051401 21 1 0 -2.026002 -0.949367 -1.890472 22 1 0 -3.445762 -1.233305 -0.868638 23 1 0 -3.021392 0.416999 -1.330133 24 1 0 -1.435588 -1.490069 0.497336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260105 0.8911006 0.6049317 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36704 -19.36640 -14.75595 -10.44929 -10.44089 Alpha occ. eigenvalues -- -10.43739 -10.42564 -10.40104 -10.39945 -10.36985 Alpha occ. eigenvalues -- -10.33445 -10.32311 -1.41069 -1.24604 -1.08056 Alpha occ. eigenvalues -- -0.99626 -0.98633 -0.93012 -0.86589 -0.83484 Alpha occ. eigenvalues -- -0.82003 -0.79191 -0.75187 -0.72420 -0.72241 Alpha occ. eigenvalues -- -0.69874 -0.68549 -0.66310 -0.65697 -0.63338 Alpha occ. eigenvalues -- -0.62086 -0.59084 -0.57401 -0.56411 -0.56211 Alpha occ. eigenvalues -- -0.54322 -0.53017 -0.50601 -0.49932 -0.49560 Alpha occ. eigenvalues -- -0.48546 -0.47452 -0.47291 -0.45345 Alpha virt. eigenvalues -- -0.32018 -0.23483 -0.20424 -0.12897 -0.08913 Alpha virt. eigenvalues -- -0.06295 -0.04669 -0.03747 -0.03035 -0.00963 Alpha virt. eigenvalues -- 0.00338 0.01279 0.01763 0.02345 0.02882 Alpha virt. eigenvalues -- 0.05121 0.05298 0.06201 0.06634 0.07997 Alpha virt. eigenvalues -- 0.10171 0.11212 0.11936 0.13947 0.15030 Alpha virt. eigenvalues -- 0.22608 0.27058 0.29532 0.31374 0.32052 Alpha virt. eigenvalues -- 0.33969 0.34675 0.35976 0.36639 0.37332 Alpha virt. eigenvalues -- 0.39020 0.39361 0.40544 0.40967 0.41958 Alpha virt. eigenvalues -- 0.43795 0.46468 0.47014 0.47814 0.52277 Alpha virt. eigenvalues -- 0.53997 0.56001 0.56498 0.60113 0.62087 Alpha virt. eigenvalues -- 0.62552 0.64059 0.64775 0.65911 0.66354 Alpha virt. eigenvalues -- 0.67831 0.68136 0.70374 0.70995 0.71463 Alpha virt. eigenvalues -- 0.74433 0.75340 0.75866 0.76002 0.77800 Alpha virt. eigenvalues -- 0.78948 0.79116 0.81505 0.83016 0.83994 Alpha virt. eigenvalues -- 0.85985 0.86721 0.89198 0.89641 0.93367 Alpha virt. eigenvalues -- 0.93460 0.96432 0.98379 0.99989 1.04237 Alpha virt. eigenvalues -- 1.11412 1.12347 1.17409 1.19777 1.21715 Alpha virt. eigenvalues -- 1.24101 1.25275 1.25950 1.27274 1.31921 Alpha virt. eigenvalues -- 1.38409 1.39693 1.42995 1.43713 1.50653 Alpha virt. eigenvalues -- 1.53286 1.54572 1.58228 1.58978 1.60787 Alpha virt. eigenvalues -- 1.61950 1.66410 1.67064 1.68273 1.70546 Alpha virt. eigenvalues -- 1.71427 1.75362 1.76121 1.78018 1.79680 Alpha virt. eigenvalues -- 1.80293 1.82281 1.87121 1.88914 1.90352 Alpha virt. eigenvalues -- 1.91163 1.93395 1.97610 1.99089 2.00763 Alpha virt. eigenvalues -- 2.02351 2.02563 2.06641 2.10733 2.12206 Alpha virt. eigenvalues -- 2.13365 2.15163 2.22374 2.25898 2.28811 Alpha virt. eigenvalues -- 2.31663 2.33048 2.37002 2.38996 2.41984 Alpha virt. eigenvalues -- 2.44866 2.46476 2.51931 2.54653 2.55626 Alpha virt. eigenvalues -- 2.59034 2.65496 2.67379 2.70957 2.76053 Alpha virt. eigenvalues -- 2.84160 2.90557 3.10185 3.50585 3.67026 Alpha virt. eigenvalues -- 3.70432 3.86681 3.95376 4.00019 4.07501 Alpha virt. eigenvalues -- 4.14101 4.18895 4.22666 4.42230 4.51385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049428 0.356223 -0.045819 0.004855 0.000173 0.004417 2 C 0.356223 4.839927 0.523853 -0.004768 -0.019368 -0.034675 3 C -0.045819 0.523853 4.948979 0.482207 -0.043907 -0.027179 4 C 0.004855 -0.004768 0.482207 4.879710 0.472754 -0.017349 5 C 0.000173 -0.019368 -0.043907 0.472754 4.827775 0.574750 6 C 0.004417 -0.034675 -0.027179 -0.017349 0.574750 4.950204 7 C -0.050030 0.303029 -0.037047 -0.039589 -0.037371 0.335362 8 N -0.002785 -0.024625 0.001251 -0.000601 0.001476 -0.035326 9 O 0.000239 0.004905 -0.000081 -0.000007 0.000799 0.002269 10 O -0.001006 0.008089 -0.000480 0.000117 0.000062 0.000066 11 H -0.002615 -0.028203 0.001120 0.000172 -0.000587 -0.024954 12 H -0.000077 0.003024 0.000268 0.003755 -0.022306 0.355371 13 H 0.000003 0.000048 0.003880 -0.035301 0.372691 -0.037182 14 H -0.000114 0.003623 -0.032500 0.361412 -0.034913 0.004511 15 H -0.005803 -0.042395 0.370389 -0.036558 0.004086 -0.000189 16 C 0.331489 -0.035794 -0.006384 -0.000252 0.000029 -0.000161 17 H -0.028670 -0.010586 0.004958 0.000042 -0.000008 0.000017 18 H -0.027816 0.004848 0.000094 0.000005 0.000000 0.000002 19 H -0.032883 -0.002539 -0.000062 -0.000008 0.000004 -0.000095 20 C 0.351868 -0.037976 -0.006314 0.000148 0.000006 -0.000145 21 H -0.031380 -0.002342 -0.000209 -0.000035 -0.000001 -0.000022 22 H -0.027081 0.004846 0.000066 0.000000 0.000000 0.000001 23 H -0.031096 -0.011166 0.003939 0.000164 -0.000005 0.000011 24 H 0.383784 -0.055491 0.006294 -0.000145 -0.000031 0.000618 7 8 9 10 11 12 1 C -0.050030 -0.002785 0.000239 -0.001006 -0.002615 -0.000077 2 C 0.303029 -0.024625 0.004905 0.008089 -0.028203 0.003024 3 C -0.037047 0.001251 -0.000081 -0.000480 0.001120 0.000268 4 C -0.039589 -0.000601 -0.000007 0.000117 0.000172 0.003755 5 C -0.037371 0.001476 0.000799 0.000062 -0.000587 -0.022306 6 C 0.335362 -0.035326 0.002269 0.000066 -0.024954 0.355371 7 C 5.444545 0.183046 -0.100241 -0.095890 0.344405 -0.038221 8 N 0.183046 5.832837 0.261300 0.311695 -0.019031 -0.003865 9 O -0.100241 0.261300 8.188630 -0.082843 -0.000520 0.010001 10 O -0.095890 0.311695 -0.082843 8.151537 0.001201 0.000191 11 H 0.344405 -0.019031 -0.000520 0.001201 0.438509 -0.000902 12 H -0.038221 -0.003865 0.010001 0.000191 -0.000902 0.442565 13 H 0.004627 -0.000032 0.000003 0.000001 -0.000114 -0.003940 14 H 0.000348 0.000001 0.000000 0.000000 0.000012 -0.000108 15 H 0.005030 -0.000021 0.000001 -0.000002 -0.000125 0.000009 16 C 0.000488 0.000247 -0.000004 0.000249 0.000497 0.000001 17 H -0.000147 -0.000004 0.000000 -0.000003 -0.000031 0.000000 18 H -0.000053 -0.000004 0.000000 0.000003 -0.000029 0.000000 19 H 0.000662 0.000017 0.000000 0.000003 0.001872 0.000000 20 C 0.002736 0.000140 -0.000001 -0.002058 0.000224 0.000001 21 H 0.000074 0.000051 0.000006 0.004026 -0.000008 0.000000 22 H -0.000093 -0.000003 0.000000 -0.000010 -0.000003 0.000000 23 H -0.000061 -0.000005 0.000000 0.000033 0.000001 0.000000 24 H -0.004247 -0.000216 -0.000368 0.004225 0.000599 -0.000001 13 14 15 16 17 18 1 C 0.000003 -0.000114 -0.005803 0.331489 -0.028670 -0.027816 2 C 0.000048 0.003623 -0.042395 -0.035794 -0.010586 0.004848 3 C 0.003880 -0.032500 0.370389 -0.006384 0.004958 0.000094 4 C -0.035301 0.361412 -0.036558 -0.000252 0.000042 0.000005 5 C 0.372691 -0.034913 0.004086 0.000029 -0.000008 0.000000 6 C -0.037182 0.004511 -0.000189 -0.000161 0.000017 0.000002 7 C 0.004627 0.000348 0.005030 0.000488 -0.000147 -0.000053 8 N -0.000032 0.000001 -0.000021 0.000247 -0.000004 -0.000004 9 O 0.000003 0.000000 0.000001 -0.000004 0.000000 0.000000 10 O 0.000001 0.000000 -0.000002 0.000249 -0.000003 0.000003 11 H -0.000114 0.000012 -0.000125 0.000497 -0.000031 -0.000029 12 H -0.003940 -0.000108 0.000009 0.000001 0.000000 0.000000 13 H 0.471011 -0.003992 -0.000083 0.000000 0.000000 0.000000 14 H -0.003992 0.466184 -0.004206 0.000000 0.000004 0.000000 15 H -0.000083 -0.004206 0.487067 0.000635 0.001046 -0.000069 16 C 0.000000 0.000000 0.000635 5.129077 0.374147 0.376792 17 H 0.000000 0.000004 0.001046 0.374147 0.529895 -0.023173 18 H 0.000000 0.000000 -0.000069 0.376792 -0.023173 0.488917 19 H 0.000000 0.000000 0.000040 0.371925 -0.028589 -0.024234 20 C 0.000000 0.000002 0.002746 -0.045873 -0.004609 -0.003630 21 H 0.000000 0.000000 -0.000019 0.004200 -0.000030 0.000010 22 H 0.000000 0.000000 -0.000135 -0.003698 -0.000218 0.003409 23 H 0.000000 0.000003 0.003447 -0.004210 0.003653 -0.000233 24 H 0.000000 0.000002 0.000092 -0.037555 0.004535 -0.003695 19 20 21 22 23 24 1 C -0.032883 0.351868 -0.031380 -0.027081 -0.031096 0.383784 2 C -0.002539 -0.037976 -0.002342 0.004846 -0.011166 -0.055491 3 C -0.000062 -0.006314 -0.000209 0.000066 0.003939 0.006294 4 C -0.000008 0.000148 -0.000035 0.000000 0.000164 -0.000145 5 C 0.000004 0.000006 -0.000001 0.000000 -0.000005 -0.000031 6 C -0.000095 -0.000145 -0.000022 0.000001 0.000011 0.000618 7 C 0.000662 0.002736 0.000074 -0.000093 -0.000061 -0.004247 8 N 0.000017 0.000140 0.000051 -0.000003 -0.000005 -0.000216 9 O 0.000000 -0.000001 0.000006 0.000000 0.000000 -0.000368 10 O 0.000003 -0.002058 0.004026 -0.000010 0.000033 0.004225 11 H 0.001872 0.000224 -0.000008 -0.000003 0.000001 0.000599 12 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000002 0.000000 0.000000 0.000003 0.000002 15 H 0.000040 0.002746 -0.000019 -0.000135 0.003447 0.000092 16 C 0.371925 -0.045873 0.004200 -0.003698 -0.004210 -0.037555 17 H -0.028589 -0.004609 -0.000030 -0.000218 0.003653 0.004535 18 H -0.024234 -0.003630 0.000010 0.003409 -0.000233 -0.003695 19 H 0.542432 0.004391 -0.000142 -0.000007 -0.000010 -0.002576 20 C 0.004391 5.110880 0.375559 0.376370 0.373266 -0.037765 21 H -0.000142 0.375559 0.507095 -0.022483 -0.026868 -0.002654 22 H -0.000007 0.376370 -0.022483 0.498556 -0.025131 -0.003881 23 H -0.000010 0.373266 -0.026868 -0.025131 0.541136 0.004619 24 H -0.002576 -0.037765 -0.002654 -0.003881 0.004619 0.561063 Mulliken charges: 1 1 C -0.195304 2 C 0.257515 3 C -0.147315 4 C -0.070727 5 C -0.096107 6 C -0.050323 7 C -0.221359 8 N 0.494456 9 O -0.284087 10 O -0.299206 11 H 0.288511 12 H 0.254233 13 H 0.228379 14 H 0.239730 15 H 0.215013 16 C -0.455844 17 H 0.177770 18 H 0.208858 19 H 0.169800 20 C -0.459966 21 H 0.195173 22 H 0.199493 23 H 0.168514 24 H 0.182796 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012508 2 C 0.257515 3 C 0.067698 4 C 0.169003 5 C 0.132272 6 C 0.203910 7 C 0.067151 8 N 0.494456 9 O -0.284087 10 O -0.299206 16 C 0.100583 20 C 0.103214 Electronic spatial extent (au): = 1995.1918 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0132 Y= 5.6688 Z= 1.2154 Tot= 5.7976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3437 YY= -54.1922 ZZ= -64.8608 XY= 8.4653 XZ= 0.6382 YZ= -5.2207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7885 YY= 1.9401 ZZ= -8.7286 XY= 8.4653 XZ= 0.6382 YZ= -5.2207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8181 YYY= 36.9435 ZZZ= 2.9547 XYY= 7.4920 XXY= 11.2143 XXZ= 2.3378 XZZ= -0.1567 YZZ= -4.6188 YYZ= -11.0266 XYZ= 0.6937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1150.6393 YYYY= -778.7341 ZZZZ= -300.2665 XXXY= 47.4389 XXXZ= 1.2045 YYYX= 35.9373 YYYZ= -43.5544 ZZZX= 1.7069 ZZZY= -0.7653 XXYY= -332.4503 XXZZ= -257.0729 YYZZ= -201.2699 XXYZ= 0.7112 YYXZ= -4.4004 ZZXY= -5.9391 N-N= 7.121878825830D+02 E-N=-2.699468317915D+03 KE= 5.497651050763D+02 B after Tr= -0.188785 0.089544 0.066998 Rot= 0.999563 -0.016993 -0.018678 -0.015341 Ang= -3.39 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,2,B6,3,A5,4,D4,0 N,7,B7,2,A6,3,D5,0 O,8,B8,7,A7,2,D6,0 O,8,B9,7,A8,2,D7,0 H,7,B10,2,A9,3,D8,0 H,6,B11,5,A10,4,D9,0 H,5,B12,4,A11,3,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,4,A13,5,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 C,1,B19,2,A18,3,D17,0 H,20,B20,1,A19,2,D18,0 H,20,B21,1,A20,2,D19,0 H,20,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.49959752 B2=1.38604638 B3=1.40093248 B4=1.42232186 B5=1.36038627 B6=1.49447996 B7=1.59992447 B8=1.21130346 B9=1.21335356 B10=1.10305212 B11=1.08611355 B12=1.08476316 B13=1.08774258 B14=1.08464605 B15=1.55897465 B16=1.09429249 B17=1.09413087 B18=1.09488783 B19=1.54417518 B20=1.09290505 B21=1.09390584 B22=1.09475164 B23=1.09415873 A1=122.76825527 A2=121.0470907 A3=123.25041269 A4=118.88406625 A5=117.58159772 A6=113.01839002 A7=114.12478478 A8=116.90691953 A9=107.6855764 A10=122.4280929 A11=119.90563065 A12=118.38381589 A13=118.94233641 A14=108.64186998 A15=111.41456315 A16=108.08310687 A17=112.21876866 A18=112.76496421 A19=111.2696697 A20=108.57952719 A21=112.05996125 A22=108.53012472 D1=175.94602777 D2=-0.82724788 D3=1.58156831 D4=1.14326656 D5=-127.77033549 D6=-169.77978368 D7=11.26465489 D8=121.44787689 D9=176.83239831 D10=179.67571103 D11=-177.87835819 D12=179.21241626 D13=-71.4810091 D14=64.91430317 D15=-176.1731992 D16=-57.11571472 D17=52.05388636 D18=57.87246117 D19=176.92905769 D20=-64.44399068 D21=171.96339539 1\1\GINC-COMPUTE-0-43\FOpt\RB3LYP\6-31G(d)\C9H12N1O2(1+)\BESSELMAN\12- Jun-2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H12O2N ort ho 2\\1,1\C,0.0021927094,-0.2416177402,0.0807256998\C,0.219464728,-0.1 541939151,1.5619220647\C,1.4790271991,-0.1940255858,2.1390185703\C,1.6 469151019,-0.0251480884,3.5195640675\C,0.5662206838,0.2120112436,4.413 3506674\C,-0.7003351875,0.2477198671,3.9181618998\C,-0.9461706626,0.10 103226,2.4617132045\N,-2.1074620325,-0.9883391075,2.3054100436\O,-3.13 71067493,-0.6994656545,2.874303673\O,-1.8436833936,-1.9839361785,1.663 9786985\H,-1.4568580276,1.0090395348,2.0991595067\H,-1.5712133875,0.37 42148478,4.5547251907\H,0.7578992341,0.3296911795,5.4745395712\H,2.652 6847246,-0.0869320202,3.9291908758\H,2.3543817501,-0.3586650699,1.5200 635597\C,0.4810077324,1.0903884519,-0.5726483389\H,1.5600744815,1.2283 032764,-0.4540291903\H,0.2554889295,1.0442585091,-1.6422911126\H,-0.03 07183865,1.9636832067,-0.1551893353\C,0.7099011242,-1.4572868556,-0.55 62785383\H,0.376028012,-2.3934267755,-0.1017323499\H,0.46242024,-1.485 9479541,-1.6214366195\H,1.7993224351,-1.3892099493,-0.4725654264\H,-1. 0716394417,-0.3326535554,-0.1084311341\\Version=EM64L-G09RevD.01\State =1-A\HF=-554.9803327\RMSD=3.834e-09\RMSF=7.709e-06\Dipole=1.7253634,1. 1853847,0.9059614\Quadrupole=-1.1937734,-8.1637332,9.3575066,-1.623756 8,2.576534,1.6258038\PG=C01 [X(C9H12N1O2)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 1 hours 6 minutes 55.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:15:16 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.chk" ---------------- C9H12O2N ortho 2 ---------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0775425087,-0.1669659164,0.0781559614 C,0,0.1397295099,-0.0795420914,1.5593523264 C,0,1.3992919811,-0.1193737621,2.1364488319 C,0,1.5671798839,0.0495037353,3.5169943291 C,0,0.4864854658,0.2866630674,4.410780929 C,0,-0.7800704056,0.3223716909,3.9155921614 C,0,-1.0259058806,0.1756840837,2.4591434662 N,0,-2.1871972505,-0.9136872838,2.3028403052 O,0,-3.2168419674,-0.6248138307,2.8717339347 O,0,-1.9234186116,-1.9092843548,1.6614089602 H,0,-1.5365932456,1.0836913586,2.0965897683 H,0,-1.6509486056,0.4488666715,4.5521554523 H,0,0.6781640161,0.4043430032,5.4719698328 H,0,2.5729495066,-0.0122801965,3.9266211374 H,0,2.2746465321,-0.2840132462,1.5174938213 C,0,0.4012725144,1.1650402757,-0.5752180773 H,0,1.4803392634,1.3029551001,-0.4565989286 H,0,0.1757537114,1.1189103328,-1.644860851 H,0,-0.1104536045,2.0383350304,-0.1577590737 C,0,0.6301659061,-1.3826350319,-0.5588482767 H,0,0.296292794,-2.3187749517,-0.1043020882 H,0,0.382685022,-1.4112961304,-1.6240063579 H,0,1.719587217,-1.3145581256,-0.4751351648 H,0,-1.1513746597,-0.2580017316,-0.1110008725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.559 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5442 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.386 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4945 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4009 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4223 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3604 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4843 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0861 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5999 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.1031 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.2113 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.2134 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.0939 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 108.6419 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 112.765 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 108.5301 calculate D2E/DX2 analytically ! ! A4 A(16,1,20) 111.0384 calculate D2E/DX2 analytically ! ! A5 A(16,1,24) 107.4614 calculate D2E/DX2 analytically ! ! A6 A(20,1,24) 108.2387 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.7683 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.4483 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.5816 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0471 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 120.0106 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 118.9423 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.2504 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 118.3636 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.3838 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.8841 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 119.9056 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 121.1822 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.5824 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 122.4281 calculate D2E/DX2 analytically ! ! A21 A(7,6,12) 116.9876 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 118.5856 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 113.0184 calculate D2E/DX2 analytically ! ! A24 A(2,7,11) 107.6856 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 106.4611 calculate D2E/DX2 analytically ! ! A26 A(6,7,11) 108.5323 calculate D2E/DX2 analytically ! ! A27 A(8,7,11) 101.0891 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 114.1248 calculate D2E/DX2 analytically ! ! A29 A(7,8,10) 116.9069 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 128.9583 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 111.4146 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 108.0831 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 112.2188 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.3327 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.6037 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.0617 calculate D2E/DX2 analytically ! ! A37 A(1,20,21) 111.2697 calculate D2E/DX2 analytically ! ! A38 A(1,20,22) 108.5795 calculate D2E/DX2 analytically ! ! A39 A(1,20,23) 112.06 calculate D2E/DX2 analytically ! ! A40 A(21,20,22) 108.2655 calculate D2E/DX2 analytically ! ! A41 A(21,20,23) 108.9938 calculate D2E/DX2 analytically ! ! A42 A(22,20,23) 107.531 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -71.481 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 103.2287 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 52.0539 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) -133.2364 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) 171.9634 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,7) -13.3269 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 64.9143 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -176.1732 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,19) -57.1157 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,17) -59.6479 calculate D2E/DX2 analytically ! ! D11 D(20,1,16,18) 59.2646 calculate D2E/DX2 analytically ! ! D12 D(20,1,16,19) 178.3221 calculate D2E/DX2 analytically ! ! D13 D(24,1,16,17) -177.8457 calculate D2E/DX2 analytically ! ! D14 D(24,1,16,18) -58.9332 calculate D2E/DX2 analytically ! ! D15 D(24,1,16,19) 60.1243 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,21) 57.8725 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,22) 176.9291 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,23) -64.444 calculate D2E/DX2 analytically ! ! D19 D(16,1,20,21) -179.9312 calculate D2E/DX2 analytically ! ! D20 D(16,1,20,22) -60.8746 calculate D2E/DX2 analytically ! ! D21 D(16,1,20,23) 57.7524 calculate D2E/DX2 analytically ! ! D22 D(24,1,20,21) -62.2048 calculate D2E/DX2 analytically ! ! D23 D(24,1,20,22) 56.8518 calculate D2E/DX2 analytically ! ! D24 D(24,1,20,23) 175.4787 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 175.946 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,15) -4.0941 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 1.1433 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,15) -178.8968 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -177.1527 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 57.2478 calculate D2E/DX2 analytically ! ! D31 D(1,2,7,11) -53.534 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,6) -2.1708 calculate D2E/DX2 analytically ! ! D33 D(3,2,7,8) -127.7703 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,11) 121.4479 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,5) -0.8272 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) 178.6328 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,5) 179.2124 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,14) -1.3276 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) 1.5816 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 179.6757 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -177.8784 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,13) 0.2158 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -2.6476 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,12) 176.8324 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,7) 179.2834 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,12) -1.2365 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,2) 2.9996 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,8) 131.707 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,11) -120.1992 calculate D2E/DX2 analytically ! ! D50 D(12,6,7,2) -176.5078 calculate D2E/DX2 analytically ! ! D51 D(12,6,7,8) -47.8005 calculate D2E/DX2 analytically ! ! D52 D(12,6,7,11) 60.2933 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,9) -169.7798 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,10) 11.2647 calculate D2E/DX2 analytically ! ! D55 D(6,7,8,9) 58.3369 calculate D2E/DX2 analytically ! ! D56 D(6,7,8,10) -120.6186 calculate D2E/DX2 analytically ! ! D57 D(11,7,8,9) -54.969 calculate D2E/DX2 analytically ! ! D58 D(11,7,8,10) 126.0754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077543 -0.166966 0.078156 2 6 0 0.139730 -0.079542 1.559352 3 6 0 1.399292 -0.119374 2.136449 4 6 0 1.567180 0.049504 3.516994 5 6 0 0.486485 0.286663 4.410781 6 6 0 -0.780070 0.322372 3.915592 7 6 0 -1.025906 0.175684 2.459143 8 7 0 -2.187197 -0.913687 2.302840 9 8 0 -3.216842 -0.624814 2.871734 10 8 0 -1.923419 -1.909284 1.661409 11 1 0 -1.536593 1.083691 2.096590 12 1 0 -1.650949 0.448867 4.552155 13 1 0 0.678164 0.404343 5.471970 14 1 0 2.572950 -0.012280 3.926621 15 1 0 2.274647 -0.284013 1.517494 16 6 0 0.401273 1.165040 -0.575218 17 1 0 1.480339 1.302955 -0.456599 18 1 0 0.175754 1.118910 -1.644861 19 1 0 -0.110454 2.038335 -0.157759 20 6 0 0.630166 -1.382635 -0.558848 21 1 0 0.296293 -2.318775 -0.104302 22 1 0 0.382685 -1.411296 -1.624006 23 1 0 1.719587 -1.314558 -0.475135 24 1 0 -1.151375 -0.258002 -0.111001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499598 0.000000 3 C 2.533747 1.386046 0.000000 4 C 3.818060 2.426238 1.400932 0.000000 5 C 4.392670 2.895685 2.484083 1.422322 0.000000 6 C 3.931782 2.561139 2.847826 2.396439 1.360386 7 C 2.585711 1.494480 2.464300 2.803402 2.471545 8 N 3.155544 2.581310 3.677163 4.061681 3.610102 9 O 4.227163 3.645029 4.701575 4.874211 4.112674 10 O 2.991592 2.759520 3.803925 4.411839 4.264841 11 H 2.786942 2.109928 3.173071 3.566581 3.175466 12 H 4.782419 3.527409 3.932239 3.404027 2.148237 13 H 5.476378 3.979024 3.452536 2.176738 1.084763 14 H 4.675438 3.395445 2.143282 1.087743 2.162663 15 H 2.760106 2.145095 1.084646 2.147032 3.448812 16 C 1.558975 2.484709 3.162104 4.398859 5.063496 17 H 2.207629 2.787937 2.958629 4.167508 5.070698 18 H 2.164815 3.421194 4.162775 5.452013 6.120456 19 H 2.218128 2.737968 3.492625 4.502634 4.929123 20 C 1.544175 2.534828 3.074412 4.420578 5.244465 21 H 2.191649 2.793997 3.327903 4.509732 5.216364 22 H 2.158130 3.459244 4.104093 5.474199 6.269968 23 H 2.202901 2.856633 2.889883 4.221492 5.287403 24 H 1.094159 2.118697 3.402374 4.543946 4.840016 6 7 8 9 10 6 C 0.000000 7 C 1.484316 0.000000 8 N 2.471602 1.599924 0.000000 9 O 2.815077 2.368803 1.211303 0.000000 10 O 3.371776 2.406035 1.213354 2.188080 0.000000 11 H 2.112038 1.103052 2.110769 2.518546 3.049085 12 H 1.086114 2.201365 2.683940 2.535474 3.740526 13 H 2.134357 3.468899 4.471116 4.794941 5.161538 14 H 3.369697 3.891090 5.109618 5.916897 5.380254 15 H 3.930633 3.462899 4.573982 5.666265 4.503995 16 C 4.719432 3.496143 4.393689 5.308089 4.456250 17 H 5.018670 4.006689 5.096943 6.071046 5.137121 18 H 5.697957 4.379100 5.029844 5.911845 4.950546 19 H 4.470471 3.340015 4.368278 5.091153 4.709556 20 C 4.991636 3.778784 4.043106 5.209862 3.424572 21 H 4.928870 3.813370 3.733139 4.905957 2.865752 22 H 5.919861 4.601603 4.719326 5.812644 4.044757 23 H 5.310962 4.285854 4.810490 6.003800 4.264975 24 H 4.085113 2.609496 2.707301 3.646562 2.542484 11 12 13 14 15 11 H 0.000000 12 H 2.538874 0.000000 13 H 4.093880 2.504557 0.000000 14 H 4.630174 4.294795 2.480300 0.000000 15 H 4.090418 5.015634 4.319777 2.442687 0.000000 16 C 3.301590 5.569064 6.101132 5.135058 3.160495 17 H 3.958375 5.968421 6.049704 4.704919 2.654512 18 H 4.114830 6.495291 7.170237 6.169891 4.046484 19 H 2.833250 5.204117 5.914871 5.299796 3.726725 20 C 4.222436 5.888993 6.290180 5.076585 2.867487 21 H 4.447491 5.756230 6.217395 5.172178 3.268694 22 H 4.873544 6.763198 7.330534 6.128945 3.836575 23 H 4.792503 6.304271 6.277519 4.669006 2.310992 24 H 2.611894 4.742812 5.912315 5.498487 3.793454 16 17 18 19 20 16 C 0.000000 17 H 1.094292 0.000000 18 H 1.094131 1.774199 0.000000 19 H 1.094888 1.777839 1.771646 0.000000 20 C 2.557989 2.818802 2.764714 3.523127 0.000000 21 H 3.517066 3.826618 3.769023 4.376381 1.092905 22 H 2.781692 3.151959 2.538740 3.780611 1.093906 23 H 2.810050 2.628490 3.110217 3.832971 1.094752 24 H 2.156678 3.079276 2.451506 2.521679 2.153893 21 22 23 24 21 H 0.000000 22 H 1.772141 0.000000 23 H 1.780937 1.765381 0.000000 24 H 2.518446 2.443893 3.080800 0.000000 Stoichiometry C9H12NO2(1+) Framework group C1[X(C9H12NO2)] Deg. of freedom 66 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 -1.750521 -0.476433 0.231737 2 6 0 -0.526870 0.373502 0.061205 3 6 0 -0.575148 1.667353 -0.433511 4 6 0 0.578637 2.459218 -0.499398 5 6 0 1.855757 2.014770 -0.058455 6 6 0 1.980456 0.749002 0.424176 7 6 0 0.793246 -0.133767 0.544364 8 7 0 1.202360 -1.535337 -0.109841 9 8 0 2.164992 -2.059956 0.405301 10 8 0 0.536525 -1.918024 -1.049225 11 1 0 0.675078 -0.420214 1.602999 12 1 0 2.936506 0.333487 0.729066 13 1 0 2.714866 2.672075 -0.139662 14 1 0 0.495122 3.460429 -0.916274 15 1 0 -1.516496 2.081665 -0.777993 16 6 0 -2.583163 0.082568 1.425314 17 1 0 -2.964666 1.085620 1.211261 18 1 0 -3.436483 -0.583258 1.585451 19 1 0 -2.003093 0.120130 2.353154 20 6 0 -2.605851 -0.556713 -1.051401 21 1 0 -2.026002 -0.949367 -1.890472 22 1 0 -3.445762 -1.233305 -0.868638 23 1 0 -3.021392 0.416999 -1.330133 24 1 0 -1.435588 -1.490069 0.497336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260105 0.8911006 0.6049317 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 384 primitive gaussians, 204 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 712.1878825830 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/tmp/webmo-5066/154583/Gau-20016.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) = -554.980332713 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 204 NOA= 44 NOB= 44 NVA= 160 NVB= 160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.39D-15 1.33D-09 XBig12= 2.12D+02 1.03D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.39D-15 1.33D-09 XBig12= 7.09D+01 2.62D+00. 72 vectors produced by pass 2 Test12= 9.39D-15 1.33D-09 XBig12= 5.82D-01 9.20D-02. 72 vectors produced by pass 3 Test12= 9.39D-15 1.33D-09 XBig12= 1.32D-03 3.70D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.33D-09 XBig12= 1.71D-06 1.79D-04. 50 vectors produced by pass 5 Test12= 9.39D-15 1.33D-09 XBig12= 1.62D-09 4.26D-06. 7 vectors produced by pass 6 Test12= 9.39D-15 1.33D-09 XBig12= 1.28D-12 1.23D-07. 3 vectors produced by pass 7 Test12= 9.39D-15 1.33D-09 XBig12= 9.71D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 420 with 75 vectors. Isotropic polarizability for W= 0.000000 111.37 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36704 -19.36640 -14.75595 -10.44929 -10.44089 Alpha occ. eigenvalues -- -10.43739 -10.42564 -10.40104 -10.39945 -10.36985 Alpha occ. eigenvalues -- -10.33445 -10.32311 -1.41069 -1.24604 -1.08056 Alpha occ. eigenvalues -- -0.99626 -0.98633 -0.93012 -0.86589 -0.83484 Alpha occ. eigenvalues -- -0.82003 -0.79191 -0.75187 -0.72420 -0.72241 Alpha occ. eigenvalues -- -0.69874 -0.68549 -0.66310 -0.65697 -0.63338 Alpha occ. eigenvalues -- -0.62086 -0.59084 -0.57401 -0.56411 -0.56211 Alpha occ. eigenvalues -- -0.54322 -0.53017 -0.50601 -0.49932 -0.49560 Alpha occ. eigenvalues -- -0.48546 -0.47452 -0.47291 -0.45345 Alpha virt. eigenvalues -- -0.32018 -0.23483 -0.20424 -0.12897 -0.08913 Alpha virt. eigenvalues -- -0.06295 -0.04669 -0.03747 -0.03035 -0.00963 Alpha virt. eigenvalues -- 0.00338 0.01279 0.01763 0.02345 0.02882 Alpha virt. eigenvalues -- 0.05121 0.05298 0.06201 0.06634 0.07997 Alpha virt. eigenvalues -- 0.10171 0.11212 0.11936 0.13947 0.15030 Alpha virt. eigenvalues -- 0.22608 0.27058 0.29532 0.31374 0.32052 Alpha virt. eigenvalues -- 0.33969 0.34675 0.35976 0.36639 0.37332 Alpha virt. eigenvalues -- 0.39020 0.39361 0.40544 0.40967 0.41958 Alpha virt. eigenvalues -- 0.43795 0.46468 0.47014 0.47814 0.52277 Alpha virt. eigenvalues -- 0.53997 0.56001 0.56498 0.60113 0.62087 Alpha virt. eigenvalues -- 0.62552 0.64059 0.64775 0.65911 0.66354 Alpha virt. eigenvalues -- 0.67831 0.68136 0.70374 0.70995 0.71463 Alpha virt. eigenvalues -- 0.74433 0.75340 0.75866 0.76002 0.77800 Alpha virt. eigenvalues -- 0.78948 0.79116 0.81505 0.83016 0.83994 Alpha virt. eigenvalues -- 0.85985 0.86721 0.89198 0.89641 0.93367 Alpha virt. eigenvalues -- 0.93460 0.96432 0.98379 0.99989 1.04237 Alpha virt. eigenvalues -- 1.11412 1.12347 1.17409 1.19777 1.21715 Alpha virt. eigenvalues -- 1.24101 1.25275 1.25950 1.27274 1.31921 Alpha virt. eigenvalues -- 1.38409 1.39693 1.42995 1.43713 1.50653 Alpha virt. eigenvalues -- 1.53286 1.54572 1.58228 1.58978 1.60787 Alpha virt. eigenvalues -- 1.61950 1.66410 1.67064 1.68273 1.70546 Alpha virt. eigenvalues -- 1.71427 1.75362 1.76121 1.78018 1.79680 Alpha virt. eigenvalues -- 1.80293 1.82281 1.87121 1.88914 1.90352 Alpha virt. eigenvalues -- 1.91163 1.93395 1.97610 1.99089 2.00763 Alpha virt. eigenvalues -- 2.02351 2.02563 2.06641 2.10733 2.12206 Alpha virt. eigenvalues -- 2.13365 2.15163 2.22374 2.25898 2.28811 Alpha virt. eigenvalues -- 2.31663 2.33048 2.37002 2.38996 2.41984 Alpha virt. eigenvalues -- 2.44866 2.46476 2.51931 2.54653 2.55626 Alpha virt. eigenvalues -- 2.59034 2.65496 2.67379 2.70957 2.76053 Alpha virt. eigenvalues -- 2.84160 2.90557 3.10185 3.50585 3.67026 Alpha virt. eigenvalues -- 3.70432 3.86681 3.95376 4.00019 4.07501 Alpha virt. eigenvalues -- 4.14101 4.18895 4.22666 4.42230 4.51385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049428 0.356223 -0.045819 0.004855 0.000173 0.004417 2 C 0.356223 4.839927 0.523853 -0.004768 -0.019368 -0.034675 3 C -0.045819 0.523853 4.948979 0.482207 -0.043907 -0.027179 4 C 0.004855 -0.004768 0.482207 4.879709 0.472754 -0.017349 5 C 0.000173 -0.019368 -0.043907 0.472754 4.827775 0.574750 6 C 0.004417 -0.034675 -0.027179 -0.017349 0.574750 4.950204 7 C -0.050030 0.303029 -0.037047 -0.039589 -0.037371 0.335362 8 N -0.002785 -0.024625 0.001251 -0.000601 0.001476 -0.035326 9 O 0.000239 0.004905 -0.000081 -0.000007 0.000799 0.002269 10 O -0.001006 0.008089 -0.000480 0.000117 0.000062 0.000066 11 H -0.002615 -0.028203 0.001120 0.000172 -0.000587 -0.024954 12 H -0.000077 0.003024 0.000268 0.003755 -0.022306 0.355371 13 H 0.000003 0.000048 0.003880 -0.035301 0.372691 -0.037182 14 H -0.000114 0.003623 -0.032500 0.361412 -0.034913 0.004511 15 H -0.005803 -0.042395 0.370389 -0.036558 0.004086 -0.000189 16 C 0.331489 -0.035794 -0.006384 -0.000252 0.000029 -0.000161 17 H -0.028670 -0.010586 0.004958 0.000042 -0.000008 0.000017 18 H -0.027816 0.004848 0.000094 0.000005 0.000000 0.000002 19 H -0.032883 -0.002539 -0.000062 -0.000008 0.000004 -0.000095 20 C 0.351868 -0.037976 -0.006314 0.000148 0.000006 -0.000145 21 H -0.031380 -0.002342 -0.000209 -0.000035 -0.000001 -0.000022 22 H -0.027081 0.004846 0.000066 0.000000 0.000000 0.000001 23 H -0.031096 -0.011166 0.003939 0.000164 -0.000005 0.000011 24 H 0.383784 -0.055491 0.006294 -0.000145 -0.000031 0.000618 7 8 9 10 11 12 1 C -0.050030 -0.002785 0.000239 -0.001006 -0.002615 -0.000077 2 C 0.303029 -0.024625 0.004905 0.008089 -0.028203 0.003024 3 C -0.037047 0.001251 -0.000081 -0.000480 0.001120 0.000268 4 C -0.039589 -0.000601 -0.000007 0.000117 0.000172 0.003755 5 C -0.037371 0.001476 0.000799 0.000062 -0.000587 -0.022306 6 C 0.335362 -0.035326 0.002269 0.000066 -0.024954 0.355371 7 C 5.444545 0.183046 -0.100241 -0.095890 0.344405 -0.038221 8 N 0.183046 5.832836 0.261300 0.311695 -0.019031 -0.003865 9 O -0.100241 0.261300 8.188630 -0.082843 -0.000520 0.010001 10 O -0.095890 0.311695 -0.082843 8.151537 0.001201 0.000191 11 H 0.344405 -0.019031 -0.000520 0.001201 0.438509 -0.000902 12 H -0.038221 -0.003865 0.010001 0.000191 -0.000902 0.442565 13 H 0.004627 -0.000032 0.000003 0.000001 -0.000114 -0.003940 14 H 0.000348 0.000001 0.000000 0.000000 0.000012 -0.000108 15 H 0.005030 -0.000021 0.000001 -0.000002 -0.000125 0.000009 16 C 0.000488 0.000247 -0.000004 0.000249 0.000497 0.000001 17 H -0.000147 -0.000004 0.000000 -0.000003 -0.000031 0.000000 18 H -0.000053 -0.000004 0.000000 0.000003 -0.000029 0.000000 19 H 0.000662 0.000017 0.000000 0.000003 0.001872 0.000000 20 C 0.002736 0.000140 -0.000001 -0.002058 0.000224 0.000001 21 H 0.000074 0.000051 0.000006 0.004026 -0.000008 0.000000 22 H -0.000093 -0.000003 0.000000 -0.000010 -0.000003 0.000000 23 H -0.000061 -0.000005 0.000000 0.000033 0.000001 0.000000 24 H -0.004247 -0.000216 -0.000368 0.004225 0.000599 -0.000001 13 14 15 16 17 18 1 C 0.000003 -0.000114 -0.005803 0.331489 -0.028670 -0.027816 2 C 0.000048 0.003623 -0.042395 -0.035794 -0.010586 0.004848 3 C 0.003880 -0.032500 0.370389 -0.006384 0.004958 0.000094 4 C -0.035301 0.361412 -0.036558 -0.000252 0.000042 0.000005 5 C 0.372691 -0.034913 0.004086 0.000029 -0.000008 0.000000 6 C -0.037182 0.004511 -0.000189 -0.000161 0.000017 0.000002 7 C 0.004627 0.000348 0.005030 0.000488 -0.000147 -0.000053 8 N -0.000032 0.000001 -0.000021 0.000247 -0.000004 -0.000004 9 O 0.000003 0.000000 0.000001 -0.000004 0.000000 0.000000 10 O 0.000001 0.000000 -0.000002 0.000249 -0.000003 0.000003 11 H -0.000114 0.000012 -0.000125 0.000497 -0.000031 -0.000029 12 H -0.003940 -0.000108 0.000009 0.000001 0.000000 0.000000 13 H 0.471011 -0.003992 -0.000083 0.000000 0.000000 0.000000 14 H -0.003992 0.466184 -0.004206 0.000000 0.000004 0.000000 15 H -0.000083 -0.004206 0.487067 0.000635 0.001046 -0.000069 16 C 0.000000 0.000000 0.000635 5.129077 0.374147 0.376792 17 H 0.000000 0.000004 0.001046 0.374147 0.529895 -0.023173 18 H 0.000000 0.000000 -0.000069 0.376792 -0.023173 0.488917 19 H 0.000000 0.000000 0.000040 0.371925 -0.028589 -0.024234 20 C 0.000000 0.000002 0.002746 -0.045873 -0.004609 -0.003630 21 H 0.000000 0.000000 -0.000019 0.004200 -0.000030 0.000010 22 H 0.000000 0.000000 -0.000135 -0.003698 -0.000218 0.003409 23 H 0.000000 0.000003 0.003447 -0.004210 0.003653 -0.000233 24 H 0.000000 0.000002 0.000092 -0.037555 0.004535 -0.003695 19 20 21 22 23 24 1 C -0.032883 0.351868 -0.031380 -0.027081 -0.031096 0.383784 2 C -0.002539 -0.037976 -0.002342 0.004846 -0.011166 -0.055491 3 C -0.000062 -0.006314 -0.000209 0.000066 0.003939 0.006294 4 C -0.000008 0.000148 -0.000035 0.000000 0.000164 -0.000145 5 C 0.000004 0.000006 -0.000001 0.000000 -0.000005 -0.000031 6 C -0.000095 -0.000145 -0.000022 0.000001 0.000011 0.000618 7 C 0.000662 0.002736 0.000074 -0.000093 -0.000061 -0.004247 8 N 0.000017 0.000140 0.000051 -0.000003 -0.000005 -0.000216 9 O 0.000000 -0.000001 0.000006 0.000000 0.000000 -0.000368 10 O 0.000003 -0.002058 0.004026 -0.000010 0.000033 0.004225 11 H 0.001872 0.000224 -0.000008 -0.000003 0.000001 0.000599 12 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000002 0.000000 0.000000 0.000003 0.000002 15 H 0.000040 0.002746 -0.000019 -0.000135 0.003447 0.000092 16 C 0.371925 -0.045873 0.004200 -0.003698 -0.004210 -0.037555 17 H -0.028589 -0.004609 -0.000030 -0.000218 0.003653 0.004535 18 H -0.024234 -0.003630 0.000010 0.003409 -0.000233 -0.003695 19 H 0.542432 0.004391 -0.000142 -0.000007 -0.000010 -0.002576 20 C 0.004391 5.110880 0.375559 0.376370 0.373266 -0.037765 21 H -0.000142 0.375559 0.507095 -0.022483 -0.026868 -0.002654 22 H -0.000007 0.376370 -0.022483 0.498556 -0.025131 -0.003881 23 H -0.000010 0.373266 -0.026868 -0.025131 0.541136 0.004619 24 H -0.002576 -0.037765 -0.002654 -0.003881 0.004619 0.561063 Mulliken charges: 1 1 C -0.195304 2 C 0.257515 3 C -0.147315 4 C -0.070726 5 C -0.096107 6 C -0.050323 7 C -0.221360 8 N 0.494456 9 O -0.284088 10 O -0.299207 11 H 0.288511 12 H 0.254233 13 H 0.228379 14 H 0.239729 15 H 0.215013 16 C -0.455844 17 H 0.177770 18 H 0.208858 19 H 0.169800 20 C -0.459966 21 H 0.195173 22 H 0.199494 23 H 0.168514 24 H 0.182796 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012508 2 C 0.257515 3 C 0.067698 4 C 0.169004 5 C 0.132272 6 C 0.203909 7 C 0.067151 8 N 0.494456 9 O -0.284088 10 O -0.299207 16 C 0.100583 20 C 0.103214 APT charges: 1 1 C -0.173291 2 C 0.470608 3 C -0.418644 4 C 0.593209 5 C -0.246921 6 C 0.086339 7 C -0.317848 8 N 1.346848 9 O -0.593866 10 O -0.543564 11 H 0.172197 12 H 0.116241 13 H 0.102287 14 H 0.094300 15 H 0.087578 16 C 0.079620 17 H 0.011398 18 H 0.022615 19 H -0.002509 20 C 0.075146 21 H 0.022280 22 H 0.024225 23 H 0.011011 24 H -0.019257 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.192548 2 C 0.470608 3 C -0.331066 4 C 0.687509 5 C -0.144634 6 C 0.202579 7 C -0.145651 8 N 1.346848 9 O -0.593866 10 O -0.543564 16 C 0.111124 20 C 0.132661 Electronic spatial extent (au): = 1995.1918 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0132 Y= 5.6688 Z= 1.2154 Tot= 5.7976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3437 YY= -54.1922 ZZ= -64.8608 XY= 8.4653 XZ= 0.6382 YZ= -5.2207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7885 YY= 1.9401 ZZ= -8.7286 XY= 8.4653 XZ= 0.6382 YZ= -5.2207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8180 YYY= 36.9436 ZZZ= 2.9547 XYY= 7.4920 XXY= 11.2143 XXZ= 2.3378 XZZ= -0.1567 YZZ= -4.6188 YYZ= -11.0266 XYZ= 0.6937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1150.6393 YYYY= -778.7341 ZZZZ= -300.2665 XXXY= 47.4389 XXXZ= 1.2045 YYYX= 35.9373 YYYZ= -43.5544 ZZZX= 1.7069 ZZZY= -0.7653 XXYY= -332.4503 XXZZ= -257.0729 YYZZ= -201.2699 XXYZ= 0.7112 YYXZ= -4.4004 ZZXY= -5.9391 N-N= 7.121878825830D+02 E-N=-2.699468318974D+03 KE= 5.497651051569D+02 Exact polarizability: 135.980 6.820 123.594 6.671 -9.002 74.546 Approx polarizability: 221.178 5.126 214.563 28.776 -22.559 127.963 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 --- -6.9474 -0.0012 -0.0011 -0.0010 2.3870 8.2659 Low frequencies --- 39.9959 58.6513 69.6092 Diagonal vibrational polarizability: 24.0925753 47.0716115 10.5537509 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 -- 39.9378 58.6443 69.5974 Red. masses -- 3.4032 7.0957 4.3319 Frc consts -- 0.0032 0.0144 0.0124 IR Inten -- 0.4737 0.1260 4.0896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 -0.03 0.02 -0.13 -0.03 0.01 0.06 2 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.09 -0.01 -0.03 0.01 3 6 0.02 -0.05 -0.15 0.01 0.01 -0.04 0.04 -0.09 -0.15 4 6 0.02 -0.05 -0.11 0.00 0.03 0.05 0.05 -0.10 -0.09 5 6 -0.01 -0.01 0.02 -0.02 0.03 0.09 -0.01 -0.04 0.13 6 6 -0.04 0.01 0.10 -0.02 0.00 0.02 -0.05 0.00 0.24 7 6 -0.04 0.01 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.11 8 7 0.01 0.02 0.02 0.03 -0.05 0.03 0.03 0.04 -0.07 9 8 -0.05 -0.02 0.10 0.24 0.18 -0.13 0.12 0.08 -0.21 10 8 0.11 0.08 -0.08 -0.16 -0.32 0.28 -0.04 0.06 -0.03 11 1 -0.10 -0.02 0.02 -0.07 0.00 -0.05 -0.11 -0.19 0.05 12 1 -0.06 0.04 0.19 -0.03 -0.01 0.01 -0.08 0.02 0.37 13 1 -0.01 -0.01 0.05 -0.02 0.04 0.15 0.00 -0.03 0.21 14 1 0.05 -0.07 -0.17 0.01 0.05 0.09 0.10 -0.14 -0.21 15 1 0.04 -0.07 -0.25 0.02 0.02 -0.06 0.08 -0.12 -0.30 16 6 0.15 -0.13 0.11 0.08 -0.09 0.00 -0.03 0.17 -0.01 17 1 0.15 -0.10 0.27 0.11 -0.04 0.15 0.00 0.16 -0.13 18 1 0.15 -0.13 0.13 0.05 -0.06 -0.03 -0.04 0.21 0.07 19 1 0.25 -0.26 0.05 0.14 -0.23 -0.03 -0.03 0.27 -0.01 20 6 -0.16 0.15 0.04 -0.12 0.22 -0.08 -0.03 -0.11 0.07 21 1 -0.26 0.26 -0.08 -0.19 0.30 -0.17 -0.04 -0.21 0.11 22 1 -0.13 0.12 0.05 -0.13 0.22 -0.11 -0.05 -0.07 0.14 23 1 -0.21 0.18 0.21 -0.11 0.26 0.07 -0.01 -0.13 -0.04 24 1 0.00 -0.05 -0.20 -0.06 -0.02 -0.27 -0.06 0.04 0.18 4 5 6 A A A Frequencies -- 130.7685 160.3810 216.0859 Red. masses -- 3.3773 4.9306 1.3690 Frc consts -- 0.0340 0.0747 0.0377 IR Inten -- 2.8559 3.3438 0.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.13 0.05 0.05 0.02 -0.01 0.02 2 6 0.01 -0.03 -0.14 -0.05 -0.06 0.07 0.03 -0.04 0.01 3 6 -0.01 0.00 -0.05 -0.06 -0.04 0.12 -0.02 -0.06 -0.04 4 6 -0.05 0.08 0.14 -0.05 -0.06 0.00 -0.06 0.00 0.00 5 6 -0.05 0.08 0.15 -0.03 -0.08 -0.10 -0.05 0.05 0.03 6 6 -0.01 0.00 -0.05 -0.04 -0.06 -0.04 0.01 0.04 -0.01 7 6 0.01 -0.03 -0.13 -0.02 -0.07 0.00 0.04 -0.01 0.00 8 7 0.02 -0.05 -0.02 0.14 -0.05 -0.02 0.00 -0.01 0.00 9 8 -0.03 -0.05 0.08 0.16 0.04 0.04 -0.01 -0.06 -0.01 10 8 0.08 -0.09 -0.05 0.27 -0.07 -0.10 -0.03 0.01 0.01 11 1 -0.03 0.03 -0.11 0.02 -0.12 0.00 0.06 0.01 0.01 12 1 0.00 -0.01 -0.10 -0.03 -0.05 -0.07 0.03 0.07 -0.03 13 1 -0.08 0.13 0.29 -0.02 -0.11 -0.18 -0.08 0.09 0.06 14 1 -0.08 0.14 0.30 -0.08 -0.06 0.00 -0.09 -0.01 0.00 15 1 -0.01 0.00 -0.05 -0.08 -0.01 0.23 -0.03 -0.11 -0.06 16 6 0.14 0.17 -0.01 -0.15 0.15 -0.01 0.03 0.06 -0.01 17 1 0.11 0.14 -0.12 0.05 0.23 -0.03 0.43 0.24 0.14 18 1 0.16 0.19 0.19 -0.29 0.31 -0.12 -0.25 0.35 -0.28 19 1 0.25 0.32 -0.09 -0.24 0.03 0.05 -0.09 -0.35 0.09 20 6 -0.11 -0.10 0.05 -0.10 0.17 0.01 0.05 0.02 -0.01 21 1 -0.21 -0.29 0.07 -0.11 0.15 0.01 0.13 0.29 -0.07 22 1 -0.16 0.02 0.23 -0.17 0.26 -0.04 0.19 -0.19 -0.13 23 1 -0.02 -0.09 -0.07 0.02 0.23 0.03 -0.16 -0.02 0.16 24 1 -0.01 0.02 0.04 -0.24 0.01 0.05 -0.03 -0.02 0.03 7 8 9 A A A Frequencies -- 233.4987 251.5751 265.5450 Red. masses -- 1.6515 1.5008 2.5154 Frc consts -- 0.0531 0.0560 0.1045 IR Inten -- 1.0407 0.2374 4.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.01 0.01 0.03 0.00 -0.06 -0.10 2 6 -0.02 0.07 -0.02 0.02 -0.02 0.03 0.00 -0.06 -0.02 3 6 0.03 0.07 -0.03 -0.02 -0.05 -0.03 -0.02 -0.02 0.11 4 6 0.07 0.03 0.00 -0.05 -0.01 -0.02 -0.02 -0.04 0.07 5 6 0.04 -0.01 0.03 -0.05 0.05 0.02 0.02 -0.09 -0.09 6 6 -0.01 -0.03 -0.01 0.00 0.04 0.00 0.01 -0.05 0.00 7 6 -0.03 0.01 -0.05 0.04 -0.01 0.01 0.00 -0.03 0.05 8 7 0.00 -0.01 -0.03 0.02 -0.04 -0.01 -0.01 0.06 0.06 9 8 0.00 0.04 0.02 0.00 -0.08 -0.01 0.03 0.05 -0.01 10 8 0.04 -0.07 -0.04 0.00 -0.01 0.00 -0.03 0.12 0.05 11 1 -0.05 -0.01 -0.06 0.07 -0.02 0.01 -0.03 0.04 0.07 12 1 -0.02 -0.08 -0.01 0.03 0.08 -0.01 0.01 -0.06 -0.01 13 1 0.07 -0.03 0.07 -0.08 0.08 0.05 0.04 -0.12 -0.19 14 1 0.11 0.04 0.01 -0.08 -0.02 -0.04 -0.03 -0.01 0.13 15 1 0.05 0.10 -0.04 -0.03 -0.11 -0.07 -0.04 0.00 0.17 16 6 -0.08 -0.03 0.02 -0.02 0.03 0.00 0.11 0.08 -0.09 17 1 -0.12 -0.04 0.02 -0.39 -0.16 -0.24 0.07 0.03 -0.22 18 1 -0.05 -0.07 -0.04 0.23 -0.23 0.28 0.15 0.09 0.12 19 1 -0.12 -0.02 0.04 0.07 0.49 -0.08 0.21 0.26 -0.16 20 6 -0.03 -0.06 0.05 0.05 0.10 0.00 -0.10 -0.04 -0.04 21 1 0.08 0.38 -0.07 0.12 0.34 -0.07 -0.08 0.30 -0.19 22 1 0.29 -0.49 -0.04 0.14 -0.05 -0.15 0.13 -0.34 -0.08 23 1 -0.48 -0.18 0.31 -0.08 0.10 0.18 -0.42 -0.11 0.22 24 1 0.06 0.07 0.05 -0.02 0.00 0.02 -0.03 -0.07 -0.09 10 11 12 A A A Frequencies -- 285.7423 323.7767 396.1369 Red. masses -- 3.3479 3.8722 3.8874 Frc consts -- 0.1611 0.2392 0.3594 IR Inten -- 6.1227 3.2002 5.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.00 -0.08 0.07 -0.11 0.02 2 6 0.04 -0.07 -0.03 0.04 0.05 0.03 0.03 -0.07 0.04 3 6 0.08 -0.10 -0.11 -0.01 0.11 0.16 -0.02 -0.03 0.17 4 6 0.04 0.00 0.07 0.01 0.06 -0.10 0.04 -0.14 -0.14 5 6 0.06 0.06 0.06 0.01 0.09 -0.06 0.01 0.05 0.13 6 6 0.11 0.00 -0.12 0.00 0.16 0.15 0.07 0.01 0.01 7 6 0.10 0.00 -0.02 0.06 0.06 0.04 0.07 -0.04 -0.16 8 7 0.03 0.05 0.06 0.08 -0.09 -0.03 -0.07 0.09 -0.07 9 8 0.03 -0.03 -0.01 0.01 -0.20 -0.04 -0.10 0.17 0.08 10 8 -0.03 0.13 0.06 -0.01 -0.06 0.02 -0.04 -0.06 -0.05 11 1 0.17 0.15 0.03 0.03 -0.07 0.00 0.10 0.02 -0.13 12 1 0.14 -0.05 -0.26 -0.01 0.29 0.37 0.05 0.02 0.07 13 1 0.03 0.11 0.10 0.01 0.09 -0.10 -0.05 0.14 0.25 14 1 -0.03 0.03 0.16 0.02 -0.01 -0.28 0.07 -0.29 -0.50 15 1 0.11 -0.12 -0.20 -0.04 0.11 0.25 -0.03 0.00 0.24 16 6 -0.19 -0.06 -0.07 -0.02 -0.02 -0.11 0.01 0.01 -0.09 17 1 -0.21 -0.08 -0.13 0.02 0.00 -0.12 0.06 -0.01 -0.26 18 1 -0.19 -0.10 -0.23 -0.05 0.00 -0.21 -0.03 0.06 -0.11 19 1 -0.34 -0.05 0.02 -0.10 -0.05 -0.06 -0.08 0.10 -0.04 20 6 -0.17 0.01 0.09 -0.16 -0.05 0.05 -0.01 0.05 0.07 21 1 -0.33 -0.07 0.01 -0.34 -0.11 -0.05 -0.12 0.09 -0.03 22 1 -0.21 0.11 0.23 -0.13 -0.04 0.26 -0.06 0.12 0.07 23 1 -0.12 0.04 0.12 -0.22 -0.07 0.08 0.07 0.12 0.22 24 1 -0.07 -0.04 0.01 0.05 0.01 -0.09 0.03 -0.13 0.01 13 14 15 A A A Frequencies -- 426.5608 483.0274 502.9950 Red. masses -- 2.9123 4.5338 3.2712 Frc consts -- 0.3122 0.6232 0.4876 IR Inten -- 6.7435 5.0741 11.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.05 0.02 0.13 0.05 0.01 0.02 0.01 -0.07 2 6 0.05 0.03 0.00 -0.01 0.10 -0.10 -0.01 0.08 0.24 3 6 -0.01 -0.01 -0.10 -0.11 0.16 0.02 0.03 0.00 0.01 4 6 -0.06 0.05 0.10 -0.03 -0.01 -0.12 0.01 0.03 -0.04 5 6 -0.02 -0.08 -0.11 -0.15 -0.10 0.14 -0.04 0.06 0.11 6 6 -0.03 -0.01 0.06 -0.09 -0.16 -0.07 -0.01 -0.04 -0.16 7 6 -0.04 0.03 0.10 -0.05 -0.08 -0.10 -0.03 0.03 0.21 8 7 -0.05 -0.01 -0.04 0.04 -0.03 0.13 -0.08 -0.07 0.03 9 8 -0.04 0.07 0.01 0.11 -0.09 -0.04 0.01 0.03 -0.03 10 8 0.00 -0.07 -0.04 0.02 0.15 0.07 0.05 -0.05 -0.06 11 1 -0.08 -0.12 0.04 -0.21 0.16 -0.03 0.23 -0.02 0.22 12 1 -0.03 0.02 0.10 -0.06 -0.20 -0.22 0.07 -0.14 -0.53 13 1 0.00 -0.12 -0.20 -0.12 -0.13 0.24 0.00 0.00 0.02 14 1 -0.08 0.16 0.37 0.19 -0.08 -0.35 0.06 -0.10 -0.36 15 1 -0.02 -0.05 -0.13 -0.13 0.17 0.09 0.08 -0.16 -0.32 16 6 0.01 -0.02 -0.14 0.02 -0.02 -0.08 0.07 0.00 -0.07 17 1 0.06 -0.04 -0.31 0.00 -0.04 -0.11 0.10 0.01 -0.07 18 1 -0.03 -0.01 -0.32 0.03 -0.06 -0.23 0.05 0.03 -0.02 19 1 -0.20 0.04 -0.01 -0.11 -0.02 0.01 0.10 0.00 -0.09 20 6 0.05 0.07 0.16 0.07 0.04 0.11 -0.06 -0.03 -0.04 21 1 -0.16 0.05 0.02 -0.04 0.01 0.06 -0.14 -0.09 -0.06 22 1 -0.03 0.19 0.26 0.05 0.08 0.21 -0.03 -0.03 0.11 23 1 0.13 0.15 0.31 0.08 0.06 0.15 -0.11 -0.06 -0.07 24 1 0.21 -0.04 0.04 0.22 0.07 0.00 0.03 0.01 -0.10 16 17 18 A A A Frequencies -- 572.8694 619.4183 664.1432 Red. masses -- 3.5148 5.4580 4.3170 Frc consts -- 0.6796 1.2338 1.1219 IR Inten -- 6.6998 1.7856 45.8761 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.25 -0.08 0.04 0.13 -0.03 0.00 -0.02 0.00 2 6 0.12 0.06 0.04 0.18 -0.14 -0.03 -0.02 0.03 0.09 3 6 -0.10 -0.01 -0.03 0.26 -0.10 0.10 0.04 0.00 -0.01 4 6 -0.12 -0.07 0.01 0.03 0.21 -0.09 0.02 0.05 0.02 5 6 -0.11 -0.12 0.01 -0.08 0.07 -0.06 -0.04 -0.03 0.03 6 6 0.17 -0.06 0.06 -0.25 0.03 -0.03 -0.14 -0.05 -0.01 7 6 0.15 -0.06 0.01 -0.02 -0.29 0.00 -0.02 -0.03 -0.01 8 7 0.01 0.04 -0.05 -0.07 -0.03 0.05 0.28 0.16 -0.25 9 8 -0.03 0.05 0.04 0.00 0.09 0.03 -0.04 -0.05 0.13 10 8 -0.02 -0.02 -0.01 -0.03 0.04 -0.03 -0.11 0.02 0.11 11 1 0.12 -0.15 -0.02 -0.02 -0.18 0.03 0.05 -0.54 -0.15 12 1 0.22 0.09 0.10 -0.20 0.19 0.04 -0.07 -0.20 -0.43 13 1 -0.21 0.01 -0.01 0.07 -0.11 0.12 0.08 -0.23 -0.21 14 1 -0.03 -0.04 0.07 -0.16 0.22 -0.03 0.07 -0.02 -0.16 15 1 -0.16 -0.14 0.00 0.13 -0.24 0.32 0.07 -0.07 -0.20 16 6 -0.02 0.01 0.02 -0.02 0.00 0.01 0.02 -0.01 -0.02 17 1 -0.21 -0.01 0.27 -0.16 -0.02 0.16 0.07 0.00 -0.06 18 1 0.12 -0.21 -0.14 0.08 -0.16 -0.12 -0.01 0.04 0.03 19 1 -0.02 -0.13 0.03 -0.05 -0.08 0.04 0.04 0.02 -0.04 20 6 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 21 1 -0.07 -0.17 0.01 0.00 -0.07 0.04 -0.02 -0.01 -0.02 22 1 0.11 -0.12 0.25 0.10 -0.08 0.17 -0.01 0.01 0.00 23 1 -0.26 -0.17 -0.28 -0.12 -0.09 -0.10 0.00 0.00 0.00 24 1 -0.01 0.23 -0.08 -0.07 0.10 -0.01 0.02 -0.02 -0.02 19 20 21 A A A Frequencies -- 738.3231 760.9484 815.0801 Red. masses -- 2.6056 2.1979 8.1289 Frc consts -- 0.8369 0.7498 3.1819 IR Inten -- 6.9060 15.3238 181.0370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.03 0.01 0.09 -0.02 0.02 -0.01 -0.01 2 6 -0.01 0.08 0.12 -0.07 0.04 0.15 -0.01 -0.01 0.03 3 6 0.01 0.10 -0.08 0.00 -0.08 -0.01 0.05 0.00 0.00 4 6 0.00 0.15 -0.07 0.02 -0.11 0.02 0.01 0.05 -0.07 5 6 -0.07 -0.08 -0.04 0.06 0.01 -0.05 -0.04 -0.07 -0.02 6 6 0.06 -0.06 -0.01 -0.09 0.00 -0.09 -0.04 -0.05 -0.06 7 6 0.09 -0.11 -0.04 -0.06 0.05 -0.09 0.00 -0.05 0.05 8 7 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.02 0.44 0.07 9 8 0.03 0.03 0.04 0.03 -0.01 0.02 -0.23 -0.13 -0.26 10 8 -0.03 0.03 -0.01 -0.02 0.03 0.01 0.27 -0.19 0.17 11 1 0.24 -0.10 -0.02 0.20 0.09 -0.05 0.12 0.23 0.15 12 1 0.05 0.24 0.43 -0.25 0.08 0.51 -0.10 0.04 0.23 13 1 -0.11 0.03 0.40 -0.05 0.21 0.49 -0.07 0.02 0.47 14 1 0.09 0.26 0.18 -0.12 0.00 0.32 -0.03 0.16 0.20 15 1 -0.01 0.06 -0.08 0.02 0.01 0.05 0.00 0.01 0.17 16 6 -0.02 -0.01 0.03 0.05 -0.02 -0.08 0.00 0.01 0.01 17 1 0.15 0.02 -0.15 0.01 -0.02 0.01 -0.01 0.00 -0.02 18 1 -0.13 0.17 0.19 0.09 -0.07 -0.09 0.00 0.00 -0.03 19 1 0.02 0.11 0.01 0.08 -0.06 -0.09 -0.04 0.02 0.04 20 6 -0.05 -0.03 -0.06 0.02 0.02 0.03 -0.01 0.00 -0.01 21 1 -0.05 0.06 -0.10 0.00 -0.06 0.06 0.00 -0.01 0.00 22 1 -0.15 0.05 -0.21 0.09 -0.03 0.17 0.01 -0.01 0.02 23 1 0.08 0.07 0.08 -0.08 -0.05 -0.07 -0.02 0.00 -0.01 24 1 0.03 -0.13 0.02 0.01 0.08 -0.03 0.03 -0.02 -0.04 22 23 24 A A A Frequencies -- 842.6198 866.9712 918.3012 Red. masses -- 2.7309 2.7433 1.8691 Frc consts -- 1.1424 1.2149 0.9286 IR Inten -- 23.0021 28.5704 18.9754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 0.21 -0.05 -0.04 0.08 0.00 0.01 2 6 -0.08 0.05 0.12 0.05 0.02 0.05 -0.06 0.05 0.06 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.04 -0.01 -0.12 4 6 -0.02 0.03 0.10 -0.01 -0.04 0.07 0.01 -0.07 -0.04 5 6 0.03 0.02 -0.03 0.00 -0.02 -0.01 0.07 0.08 0.02 6 6 0.00 0.07 0.11 -0.10 0.01 0.00 -0.01 0.06 0.04 7 6 0.04 -0.16 -0.20 -0.01 0.07 -0.11 -0.02 -0.14 0.00 8 7 -0.06 0.03 0.09 -0.01 -0.01 0.02 -0.02 0.01 0.02 9 8 0.00 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 10 8 0.05 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.01 11 1 0.02 -0.04 -0.15 0.03 0.17 -0.08 -0.07 -0.24 -0.03 12 1 0.05 0.01 -0.09 -0.17 -0.06 0.13 0.07 -0.06 -0.35 13 1 0.11 -0.13 -0.50 0.05 -0.10 -0.11 0.07 0.06 -0.15 14 1 0.03 -0.11 -0.25 0.00 -0.13 -0.15 -0.10 0.06 0.29 15 1 0.12 -0.16 -0.57 0.09 -0.20 -0.37 -0.15 0.34 0.61 16 6 0.04 -0.03 -0.08 -0.07 0.07 0.18 0.01 0.00 0.03 17 1 0.07 -0.02 -0.05 -0.07 0.03 -0.01 0.04 -0.01 -0.08 18 1 0.03 0.00 0.01 -0.07 0.03 -0.04 -0.03 0.04 -0.02 19 1 0.10 -0.04 -0.12 -0.28 0.16 0.31 -0.08 0.08 0.08 20 6 0.02 0.02 0.05 -0.04 -0.02 -0.15 -0.02 -0.01 -0.07 21 1 0.10 -0.04 0.13 -0.31 -0.02 -0.35 -0.13 -0.01 -0.14 22 1 0.06 -0.03 0.07 -0.06 0.06 0.07 -0.01 0.02 0.06 23 1 -0.03 -0.04 -0.06 -0.06 0.02 0.04 -0.03 0.01 0.00 24 1 -0.05 0.01 -0.06 0.24 -0.03 -0.02 0.16 0.02 0.00 25 26 27 A A A Frequencies -- 925.9385 954.4658 973.8005 Red. masses -- 2.8874 1.1830 1.5213 Frc consts -- 1.4585 0.6350 0.8499 IR Inten -- 33.1243 1.7711 1.9940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.08 0.01 0.01 0.04 0.01 0.03 0.12 2 6 0.09 0.02 0.10 0.00 -0.01 -0.03 0.00 0.00 0.00 3 6 0.12 -0.10 -0.05 -0.01 0.01 0.01 -0.01 0.01 0.00 4 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.12 -0.08 0.05 0.02 0.01 -0.01 0.00 0.00 0.00 6 6 -0.03 -0.03 0.09 0.00 0.00 -0.01 -0.01 0.00 -0.01 7 6 0.03 0.21 -0.14 -0.01 -0.01 0.02 0.01 -0.01 0.00 8 7 -0.02 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.28 -0.12 -0.04 -0.01 0.01 0.05 0.01 0.01 12 1 -0.01 -0.22 -0.22 0.00 0.01 0.02 -0.02 0.02 0.04 13 1 -0.02 -0.26 -0.28 0.00 0.04 0.07 0.02 -0.02 -0.03 14 1 0.00 0.11 0.13 0.00 -0.01 -0.01 0.02 -0.03 -0.05 15 1 -0.08 -0.01 0.59 0.00 -0.03 -0.07 0.01 0.02 -0.04 16 6 0.03 -0.05 -0.05 0.05 -0.05 0.04 0.11 0.03 -0.05 17 1 0.12 -0.03 -0.13 0.16 -0.10 -0.43 -0.20 -0.07 0.05 18 1 -0.06 0.09 0.10 -0.10 0.11 -0.13 0.26 -0.27 -0.45 19 1 0.06 0.04 -0.07 -0.29 0.25 0.24 -0.20 -0.09 0.15 20 6 -0.05 0.01 -0.03 -0.05 0.06 0.00 -0.11 -0.04 -0.05 21 1 0.04 -0.03 0.05 0.24 -0.10 0.27 0.14 0.14 0.03 22 1 -0.01 -0.05 -0.05 0.10 -0.14 -0.05 -0.24 0.02 -0.47 23 1 -0.08 -0.04 -0.15 -0.16 -0.11 -0.40 0.16 0.09 0.00 24 1 -0.06 -0.02 -0.02 0.03 -0.09 -0.36 0.00 0.08 0.35 28 29 30 A A A Frequencies -- 1014.8570 1030.1532 1057.1209 Red. masses -- 1.3444 2.3142 2.7534 Frc consts -- 0.8158 1.4470 1.8129 IR Inten -- 2.7666 10.4303 45.3167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.01 -0.03 0.01 -0.01 0.05 0.13 2 6 -0.01 0.00 -0.01 0.01 -0.06 0.04 0.16 0.03 -0.06 3 6 -0.01 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 0.04 -0.02 4 6 0.02 -0.02 0.04 -0.07 0.18 -0.06 0.02 -0.06 0.03 5 6 -0.03 0.02 0.09 0.18 0.03 0.05 0.09 0.01 -0.02 6 6 -0.04 -0.01 -0.09 0.05 -0.08 0.01 -0.18 0.04 0.00 7 6 0.04 -0.02 0.02 -0.03 0.02 -0.02 0.12 -0.03 0.04 8 7 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.32 0.15 0.10 -0.03 0.00 -0.02 0.31 0.18 0.12 12 1 -0.11 0.24 0.48 -0.15 -0.37 0.26 -0.19 -0.07 -0.13 13 1 0.13 -0.27 -0.56 0.37 -0.19 0.03 0.20 -0.11 0.20 14 1 0.12 -0.06 -0.09 -0.15 0.13 -0.22 0.16 -0.06 0.02 15 1 -0.03 0.18 0.21 -0.34 -0.32 0.16 -0.19 -0.12 -0.10 16 6 -0.01 0.01 0.02 0.01 0.03 0.00 -0.04 -0.09 -0.06 17 1 -0.02 0.00 -0.01 -0.11 0.00 0.10 0.24 0.02 -0.06 18 1 -0.01 0.00 -0.01 0.09 -0.10 -0.11 -0.18 0.20 0.38 19 1 -0.02 0.01 0.02 -0.03 -0.06 0.03 0.25 0.02 -0.25 20 6 0.01 0.00 0.03 0.02 0.03 -0.01 -0.04 0.00 -0.05 21 1 0.06 0.00 0.07 -0.05 -0.06 -0.02 -0.05 0.01 -0.06 22 1 0.02 -0.02 -0.01 0.08 -0.01 0.14 -0.06 0.02 -0.06 23 1 0.02 -0.01 -0.02 -0.11 -0.05 -0.08 -0.04 0.00 -0.04 24 1 -0.02 -0.02 -0.08 -0.18 -0.08 0.04 0.03 0.07 0.16 31 32 33 A A A Frequencies -- 1059.5553 1066.5060 1092.4763 Red. masses -- 1.4984 1.7384 1.6998 Frc consts -- 0.9911 1.1650 1.1953 IR Inten -- 3.0565 7.9855 24.2918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.01 0.07 0.11 0.00 -0.04 0.13 2 6 0.00 0.00 -0.01 0.02 0.03 -0.02 -0.09 -0.07 -0.02 3 6 -0.01 0.02 0.09 0.05 -0.04 0.00 0.01 0.03 -0.01 4 6 0.02 -0.04 -0.15 -0.04 0.02 0.05 0.03 0.02 0.02 5 6 -0.01 0.04 0.08 0.00 0.04 0.01 -0.04 -0.03 -0.01 6 6 0.02 -0.01 -0.02 0.09 -0.04 -0.08 0.01 0.02 0.01 7 6 -0.02 -0.01 0.00 -0.09 -0.03 0.02 0.01 -0.01 0.02 8 7 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 10 8 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.02 11 1 -0.09 0.02 -0.01 -0.47 -0.15 -0.06 0.05 0.29 0.11 12 1 -0.01 0.00 0.10 0.02 0.14 0.40 0.08 0.14 -0.05 13 1 0.08 -0.13 -0.36 -0.08 0.13 -0.16 -0.04 -0.03 0.04 14 1 -0.19 0.28 0.67 -0.09 -0.14 -0.32 0.16 0.00 -0.07 15 1 0.07 -0.18 -0.39 0.01 -0.07 0.08 0.10 0.22 -0.04 16 6 0.00 -0.02 -0.01 -0.01 -0.08 -0.04 0.04 0.00 -0.03 17 1 0.04 0.00 -0.02 0.21 -0.01 -0.13 -0.05 -0.03 0.02 18 1 -0.01 0.01 0.03 -0.14 0.16 0.22 0.10 -0.09 -0.11 19 1 0.03 0.00 -0.03 0.12 0.07 -0.12 -0.02 -0.06 0.01 20 6 0.00 0.00 -0.03 -0.02 -0.01 -0.07 0.05 0.07 -0.10 21 1 -0.06 -0.02 -0.06 -0.13 0.01 -0.16 -0.28 -0.20 -0.20 22 1 0.00 0.02 0.04 -0.05 0.05 0.02 0.24 -0.02 0.49 23 1 -0.04 -0.01 0.00 -0.02 0.02 0.05 -0.33 -0.10 -0.12 24 1 0.02 0.03 0.07 0.19 0.13 0.14 -0.21 -0.09 0.19 34 35 36 A A A Frequencies -- 1128.5949 1159.2830 1188.8631 Red. masses -- 1.4056 1.5994 1.6262 Frc consts -- 1.0549 1.2664 1.3542 IR Inten -- 91.3483 9.6811 16.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 -0.05 0.11 0.00 0.14 -0.03 0.04 2 6 -0.06 0.01 0.01 -0.10 -0.04 -0.07 -0.08 -0.03 -0.04 3 6 0.03 -0.03 0.01 0.01 -0.03 0.03 0.05 0.01 0.01 4 6 -0.03 0.03 -0.01 -0.01 0.04 -0.02 -0.03 0.02 -0.01 5 6 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 6 6 0.03 -0.01 0.05 0.01 -0.02 0.03 0.02 -0.03 0.03 7 6 -0.01 -0.07 0.01 0.03 0.05 0.00 0.00 0.01 0.00 8 7 0.04 0.04 -0.04 -0.02 -0.02 0.02 -0.01 0.00 0.01 9 8 0.03 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 8 -0.05 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.01 0.84 0.28 0.63 -0.31 -0.04 0.40 -0.15 0.00 12 1 0.01 -0.15 -0.06 -0.02 -0.13 -0.01 -0.07 -0.24 0.05 13 1 0.01 0.01 0.01 0.05 -0.09 0.04 -0.05 0.06 -0.04 14 1 -0.17 0.01 -0.03 -0.13 0.01 -0.07 -0.28 -0.03 -0.07 15 1 0.01 -0.04 0.02 0.04 0.02 0.01 0.15 0.21 -0.03 16 6 0.00 -0.02 0.01 0.04 -0.05 0.03 -0.08 0.02 -0.04 17 1 0.07 0.00 -0.07 0.14 -0.08 -0.28 0.04 0.10 0.18 18 1 -0.05 0.05 0.04 -0.08 0.08 -0.08 0.01 -0.03 0.19 19 1 0.00 0.05 0.00 -0.11 0.15 0.11 0.26 -0.12 -0.24 20 6 -0.01 -0.03 0.01 0.05 -0.04 -0.02 -0.08 0.06 0.00 21 1 0.03 0.07 -0.01 -0.16 0.05 -0.21 0.21 -0.04 0.24 22 1 -0.08 0.03 -0.09 -0.05 0.11 0.09 0.06 -0.14 -0.10 23 1 0.11 0.05 0.10 0.07 0.05 0.25 -0.06 -0.03 -0.32 24 1 0.22 0.11 -0.06 0.16 0.18 0.02 0.23 0.02 0.13 37 38 39 A A A Frequencies -- 1201.2853 1221.6462 1311.8850 Red. masses -- 1.1515 1.4097 1.4919 Frc consts -- 0.9791 1.2396 1.5128 IR Inten -- 6.1389 24.6280 26.5585 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.07 0.03 0.00 0.05 0.06 -0.10 2 6 -0.06 -0.01 0.00 -0.07 -0.05 0.00 -0.02 -0.11 0.06 3 6 -0.01 -0.03 0.01 -0.05 -0.06 0.02 -0.04 0.00 -0.01 4 6 -0.01 0.01 0.00 0.08 0.04 0.00 -0.01 0.02 -0.01 5 6 0.02 -0.05 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.00 6 6 -0.01 0.03 -0.02 0.03 0.03 0.00 0.00 0.02 -0.02 7 6 0.03 0.03 0.00 -0.07 0.00 -0.01 0.05 0.02 0.00 8 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 1 -0.21 -0.03 -0.05 0.14 -0.01 0.00 -0.29 0.02 -0.03 12 1 0.25 0.54 -0.14 0.13 0.21 -0.06 -0.09 -0.16 0.05 13 1 0.39 -0.50 0.28 -0.08 0.06 -0.04 0.02 -0.03 0.02 14 1 -0.24 -0.03 -0.04 0.72 0.14 0.09 0.23 0.06 0.02 15 1 0.02 0.03 -0.01 -0.24 -0.43 0.10 0.15 0.36 -0.11 16 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.06 0.04 17 1 0.02 0.02 0.02 0.04 0.03 0.03 0.21 -0.03 -0.22 18 1 0.00 0.00 0.03 -0.01 0.00 0.05 -0.09 0.03 -0.02 19 1 0.05 -0.01 -0.04 0.07 0.00 -0.06 0.06 0.13 -0.01 20 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.01 21 1 0.05 0.02 0.04 0.06 0.03 0.05 0.09 0.05 0.07 22 1 -0.01 -0.02 -0.03 -0.03 -0.01 -0.07 0.02 -0.05 -0.01 23 1 0.03 0.01 -0.03 0.02 0.01 -0.06 0.08 0.03 -0.02 24 1 0.13 0.04 -0.01 0.20 0.08 0.02 -0.30 0.13 0.59 40 41 42 A A A Frequencies -- 1322.7181 1357.9164 1380.1537 Red. masses -- 1.4784 2.3080 3.5877 Frc consts -- 1.5239 2.5075 4.0264 IR Inten -- 3.0051 79.4481 118.9744 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 -0.07 -0.07 -0.05 0.05 0.05 0.04 2 6 -0.05 -0.08 0.03 -0.07 0.09 -0.04 0.10 -0.02 0.01 3 6 -0.03 -0.03 0.00 0.05 -0.02 0.01 0.01 0.04 -0.01 4 6 0.00 0.03 -0.01 0.01 -0.02 0.01 -0.04 -0.02 0.00 5 6 -0.02 0.02 -0.01 -0.02 0.01 0.00 -0.02 -0.04 0.01 6 6 -0.02 0.01 -0.02 -0.04 0.01 -0.03 0.06 0.07 -0.02 7 6 0.12 0.02 0.02 0.15 0.03 0.03 -0.17 0.03 -0.03 8 7 -0.01 0.01 0.02 -0.05 0.11 0.07 -0.07 0.20 0.09 9 8 0.01 0.00 0.00 0.09 -0.05 0.04 0.16 -0.11 0.07 10 8 -0.01 -0.01 -0.02 -0.06 -0.05 -0.10 -0.09 -0.07 -0.14 11 1 -0.34 -0.08 -0.06 -0.28 -0.23 -0.08 0.35 -0.29 -0.06 12 1 -0.17 -0.25 0.11 -0.19 -0.23 0.10 0.02 0.02 0.00 13 1 0.01 -0.02 0.01 0.00 -0.02 0.02 0.12 -0.21 0.09 14 1 0.24 0.06 0.03 0.04 -0.02 0.01 0.01 -0.02 0.01 15 1 0.13 0.26 -0.08 -0.14 -0.37 0.12 0.05 0.11 -0.03 16 6 -0.01 0.03 -0.03 0.02 0.01 0.01 -0.02 -0.02 0.00 17 1 -0.04 0.05 0.12 -0.07 -0.04 -0.02 0.10 0.02 -0.04 18 1 0.07 -0.05 0.02 -0.01 0.03 -0.03 -0.01 -0.02 0.02 19 1 0.04 -0.06 -0.06 -0.06 -0.02 0.06 0.07 0.04 -0.06 20 6 -0.01 -0.05 -0.02 0.01 0.06 0.00 -0.01 -0.05 -0.01 21 1 0.02 0.06 -0.05 0.00 -0.11 0.07 0.03 0.09 -0.04 22 1 -0.06 0.03 0.01 0.08 -0.01 0.05 -0.08 0.03 -0.02 23 1 0.12 0.05 0.14 -0.15 -0.04 -0.09 0.10 0.03 0.11 24 1 0.19 -0.08 -0.66 0.44 0.21 0.41 -0.59 -0.22 -0.22 43 44 45 A A A Frequencies -- 1420.6093 1426.4425 1446.8201 Red. masses -- 1.2644 1.4621 1.2855 Frc consts -- 1.5035 1.7528 1.5854 IR Inten -- 9.6611 5.3871 25.2093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.06 -0.03 0.00 0.05 0.02 0.00 2 6 0.05 -0.01 0.01 0.07 -0.01 0.01 -0.04 0.02 -0.01 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 4 6 -0.03 -0.01 0.00 -0.06 -0.03 0.00 0.04 0.01 0.00 5 6 -0.02 0.01 -0.01 -0.04 0.02 -0.02 -0.03 0.02 -0.01 6 6 0.04 0.03 0.00 0.07 0.07 -0.01 0.00 -0.02 0.01 7 6 -0.06 -0.01 -0.01 -0.07 -0.03 -0.01 0.02 0.00 0.01 8 7 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 11 1 0.08 -0.01 0.01 0.06 0.01 0.02 -0.03 0.00 0.00 12 1 -0.03 -0.11 0.03 -0.09 -0.24 0.06 0.00 -0.03 0.02 13 1 0.13 -0.17 0.09 0.23 -0.31 0.17 0.01 -0.03 0.01 14 1 0.16 0.02 0.03 0.25 0.01 0.04 -0.04 0.00 -0.01 15 1 0.10 0.18 -0.06 0.11 0.19 -0.04 0.03 0.05 -0.01 16 6 0.06 -0.02 -0.07 -0.02 0.03 0.03 0.03 -0.03 -0.05 17 1 -0.27 -0.04 0.36 0.05 0.00 -0.21 -0.13 -0.01 0.27 18 1 -0.13 0.29 0.32 0.08 -0.14 -0.17 -0.10 0.20 0.22 19 1 -0.38 0.09 0.22 0.17 -0.14 -0.09 -0.23 0.13 0.12 20 6 -0.03 0.01 -0.04 0.04 0.03 0.05 0.05 0.00 0.09 21 1 0.19 -0.05 0.15 -0.26 -0.07 -0.12 -0.38 0.09 -0.27 22 1 0.09 -0.06 0.21 -0.04 0.03 -0.26 -0.13 0.07 -0.43 23 1 0.07 0.10 0.15 -0.19 -0.14 -0.20 -0.15 -0.21 -0.38 24 1 0.23 0.09 0.09 0.41 0.12 0.01 -0.22 -0.06 0.01 46 47 48 A A A Frequencies -- 1459.4188 1507.8568 1510.1125 Red. masses -- 1.6732 3.2135 1.1110 Frc consts -- 2.0997 4.3048 1.4927 IR Inten -- 37.4281 273.7869 37.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 2 6 -0.08 0.08 -0.04 -0.05 -0.15 0.04 0.01 0.02 -0.01 3 6 0.06 0.02 0.00 0.14 0.21 -0.05 -0.03 -0.04 0.01 4 6 0.01 -0.05 0.02 -0.16 -0.05 -0.02 0.03 0.01 0.00 5 6 -0.09 0.05 -0.04 0.11 -0.16 0.08 -0.02 0.03 -0.01 6 6 0.06 0.08 -0.02 -0.02 0.15 -0.06 0.00 -0.03 0.01 7 6 0.03 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.05 -0.03 0.02 -0.03 0.01 0.00 0.00 0.00 9 8 -0.03 0.02 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 10 8 0.02 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.05 0.03 0.03 -0.05 -0.03 -0.02 0.01 0.01 0.00 12 1 -0.18 -0.40 0.12 -0.12 -0.01 -0.04 0.02 0.00 0.00 13 1 0.25 -0.38 0.20 -0.14 0.13 -0.07 0.02 -0.02 0.01 14 1 0.04 -0.06 0.03 0.07 -0.02 0.02 -0.02 0.00 -0.01 15 1 -0.14 -0.37 0.12 -0.17 -0.35 0.11 0.03 0.08 -0.01 16 6 -0.01 -0.01 0.00 0.00 -0.05 -0.04 -0.04 0.00 -0.03 17 1 0.07 0.02 0.01 0.20 0.13 0.39 0.48 0.22 0.10 18 1 0.00 -0.03 -0.03 0.00 -0.03 0.00 0.30 -0.36 0.19 19 1 0.04 0.07 -0.03 -0.14 0.43 0.03 -0.26 0.12 0.13 20 6 -0.02 -0.02 -0.02 0.03 -0.01 0.02 0.03 0.00 -0.02 21 1 0.12 0.06 0.04 -0.02 0.00 -0.01 0.14 -0.18 0.15 22 1 0.00 0.00 0.12 -0.16 0.18 -0.14 -0.17 0.22 -0.08 23 1 0.09 0.05 0.08 -0.21 -0.11 -0.01 -0.34 -0.08 0.22 24 1 -0.46 -0.17 -0.03 0.13 0.05 -0.03 -0.01 0.01 0.03 49 50 51 A A A Frequencies -- 1511.6813 1526.3647 1536.0535 Red. masses -- 1.0738 1.0488 1.0916 Frc consts -- 1.4458 1.4397 1.5175 IR Inten -- 13.3215 12.0226 35.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.03 0.00 0.00 -0.04 -0.03 0.00 2 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 3 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 4 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 5 6 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.01 6 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 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 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 15 1 -0.03 -0.05 0.02 0.01 0.04 -0.01 0.02 0.06 -0.02 16 6 0.00 0.04 -0.02 0.02 0.00 0.02 -0.01 -0.02 0.00 17 1 0.04 -0.03 -0.33 -0.30 -0.13 -0.07 0.17 0.11 0.27 18 1 0.18 -0.10 0.45 -0.19 0.23 -0.11 0.02 -0.11 -0.25 19 1 -0.25 -0.49 0.16 0.17 -0.09 -0.09 0.05 0.39 -0.05 20 6 -0.01 -0.03 0.01 0.03 -0.03 -0.02 -0.01 -0.03 0.01 21 1 0.09 0.38 -0.11 0.32 0.11 0.13 0.13 0.52 -0.15 22 1 -0.07 0.12 0.22 -0.35 0.47 0.08 -0.04 0.13 0.38 23 1 0.07 -0.06 -0.26 -0.46 -0.19 0.08 0.12 -0.07 -0.37 24 1 0.00 0.02 0.04 -0.01 -0.01 0.01 0.14 0.02 0.03 52 53 54 A A A Frequencies -- 1568.0239 1661.5243 1729.6889 Red. masses -- 2.8234 5.3911 13.3614 Frc consts -- 4.0901 8.7689 23.5526 IR Inten -- 14.2501 106.9474 259.5773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.01 -0.01 2 6 0.04 -0.16 0.07 -0.02 -0.19 0.07 0.02 0.07 0.00 3 6 -0.10 0.11 -0.06 0.10 0.24 -0.07 -0.03 -0.06 0.01 4 6 0.27 0.01 0.05 -0.08 -0.13 0.04 0.03 0.02 0.00 5 6 -0.13 -0.03 -0.02 -0.06 0.33 -0.13 -0.01 -0.02 0.00 6 6 0.05 0.07 -0.02 -0.03 -0.33 0.11 0.02 0.02 -0.01 7 6 -0.03 0.00 -0.01 0.01 0.06 -0.02 -0.05 -0.01 -0.02 8 7 0.00 0.00 0.00 0.02 0.03 0.04 0.59 -0.06 0.52 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.16 -0.16 10 8 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.20 -0.11 -0.28 11 1 -0.07 -0.01 -0.01 0.05 0.01 -0.01 0.10 -0.18 -0.05 12 1 -0.10 -0.20 0.06 0.31 0.25 -0.02 -0.04 -0.10 0.03 13 1 -0.10 -0.09 0.01 0.39 -0.18 0.14 -0.02 -0.01 0.01 14 1 -0.72 -0.14 -0.10 0.23 -0.11 0.10 -0.03 0.01 -0.01 15 1 -0.28 -0.18 0.01 -0.19 -0.29 0.08 0.04 0.07 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.03 18 1 0.00 0.02 0.02 -0.01 0.03 0.03 0.01 -0.02 -0.01 19 1 -0.01 -0.04 0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.04 -0.06 0.01 -0.02 -0.02 0.00 -0.05 0.01 -0.03 22 1 0.04 -0.05 -0.05 0.00 -0.01 -0.05 0.01 -0.02 -0.01 23 1 0.03 0.03 0.03 0.00 0.00 0.01 0.03 0.01 -0.02 24 1 0.27 0.11 -0.01 0.14 0.07 -0.01 -0.10 -0.01 0.06 55 56 57 A A A Frequencies -- 3020.4390 3063.0698 3070.9540 Red. masses -- 1.0800 1.0336 1.0363 Frc consts -- 5.8051 5.7138 5.7582 IR Inten -- 24.2130 8.7427 6.5447 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 -0.01 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 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 1 -0.10 -0.28 0.95 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 -0.01 0.01 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 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.19 0.52 -0.13 0.01 -0.03 0.01 18 1 0.00 0.00 0.00 -0.41 -0.33 0.07 0.02 0.01 0.00 19 1 0.00 0.00 0.01 0.34 0.02 0.52 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 21 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.27 0.18 0.37 22 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.40 0.33 -0.10 23 1 0.00 0.00 0.00 0.01 -0.04 0.01 0.25 -0.61 0.16 24 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.10 -0.03 58 59 60 A A A Frequencies -- 3093.0881 3139.2567 3142.7928 Red. masses -- 1.0846 1.1038 1.1025 Frc consts -- 6.1139 6.4089 6.4160 IR Inten -- 2.9246 10.6027 6.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.00 0.01 0.00 0.00 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.01 -0.01 16 6 0.00 0.01 -0.01 -0.07 0.02 -0.06 -0.02 -0.03 -0.01 17 1 0.04 -0.11 0.03 0.16 -0.46 0.09 -0.04 0.10 -0.03 18 1 -0.06 -0.04 0.01 0.27 0.23 -0.06 0.25 0.20 -0.05 19 1 0.05 0.01 0.08 0.40 0.03 0.63 0.09 0.00 0.14 20 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.08 -0.01 21 1 0.06 -0.04 -0.09 -0.03 0.02 0.05 0.10 -0.05 -0.14 22 1 -0.11 -0.09 0.03 0.12 0.09 -0.03 -0.49 -0.38 0.11 23 1 0.01 -0.02 0.00 -0.05 0.13 -0.03 0.24 -0.56 0.16 24 1 -0.28 0.89 -0.23 0.02 -0.07 0.02 0.03 -0.11 0.03 61 62 63 A A A Frequencies -- 3149.9347 3159.8830 3212.2360 Red. masses -- 1.1034 1.1043 1.0910 Frc consts -- 6.4504 6.4966 6.6327 IR Inten -- 9.7699 5.0331 0.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 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 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.11 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.87 -0.36 15 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.20 -0.09 0.08 16 6 0.03 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.22 -0.57 0.13 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.54 -0.42 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.03 0.00 0.07 -0.02 -0.05 0.00 0.00 0.00 21 1 0.03 -0.01 -0.04 -0.45 0.30 0.64 0.00 0.00 0.00 22 1 -0.16 -0.13 0.03 -0.36 -0.31 0.08 0.00 0.00 0.00 23 1 0.08 -0.19 0.05 -0.07 0.21 -0.07 0.00 -0.01 0.00 24 1 0.05 -0.16 0.04 -0.01 0.03 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3229.3411 3234.5150 3242.8649 Red. masses -- 1.0897 1.0931 1.0985 Frc consts -- 6.6957 6.7382 6.8060 IR Inten -- 8.3469 1.6433 5.8115 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 0.01 0.00 0.00 -0.07 0.03 -0.03 0.01 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 5 6 0.03 0.02 0.00 0.00 -0.01 0.00 -0.06 -0.05 0.01 6 6 -0.07 0.03 -0.02 -0.01 0.01 0.00 -0.04 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.75 -0.32 0.24 0.13 -0.06 0.04 0.42 -0.18 0.13 13 1 -0.38 -0.29 0.03 0.07 0.05 -0.01 0.67 0.52 -0.06 14 1 0.01 -0.12 0.05 0.01 -0.21 0.09 -0.01 0.14 -0.06 15 1 -0.11 0.05 -0.04 0.83 -0.36 0.30 -0.10 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 -0.01 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 0.01 -0.03 0.01 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 ------------------- - 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 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 Molecular mass: 166.08680 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1602.774812025.294612983.38018 X 0.99517 0.09819 -0.00091 Y -0.09819 0.99509 -0.01211 Z -0.00028 0.01214 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05404 0.04277 0.02903 Rotational constants (GHZ): 1.12601 0.89110 0.60493 Zero-point vibrational energy 521291.5 (Joules/Mol) 124.59166 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.46 84.38 100.14 188.15 230.75 (Kelvin) 310.90 335.95 361.96 382.06 411.12 465.84 569.95 613.73 694.97 723.70 824.23 891.20 955.55 1062.28 1094.83 1172.72 1212.34 1247.38 1321.23 1332.22 1373.26 1401.08 1460.15 1482.16 1520.96 1524.46 1534.46 1571.83 1623.79 1667.95 1710.51 1728.38 1757.67 1887.51 1903.09 1953.74 1985.73 2043.94 2052.33 2081.65 2099.78 2169.47 2172.71 2174.97 2196.10 2210.04 2256.03 2390.56 2488.63 4345.73 4407.07 4418.41 4450.26 4516.68 4521.77 4532.05 4546.36 4621.69 4646.30 4653.74 4665.75 Zero-point correction= 0.198549 (Hartree/Particle) Thermal correction to Energy= 0.210428 Thermal correction to Enthalpy= 0.211372 Thermal correction to Gibbs Free Energy= 0.159986 Sum of electronic and zero-point Energies= -554.781783 Sum of electronic and thermal Energies= -554.769905 Sum of electronic and thermal Enthalpies= -554.768961 Sum of electronic and thermal Free Energies= -554.820346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.045 43.948 108.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.650 Vibrational 130.268 37.987 36.270 Vibration 1 0.594 1.981 5.262 Vibration 2 0.596 1.974 4.502 Vibration 3 0.598 1.969 4.165 Vibration 4 0.612 1.923 2.935 Vibration 5 0.622 1.891 2.545 Vibration 6 0.645 1.817 1.992 Vibration 7 0.654 1.790 1.852 Vibration 8 0.664 1.760 1.720 Vibration 9 0.671 1.736 1.625 Vibration 10 0.684 1.700 1.499 Vibration 11 0.708 1.628 1.291 Vibration 12 0.763 1.478 0.977 Vibration 13 0.788 1.412 0.870 Vibration 14 0.839 1.288 0.702 Vibration 15 0.858 1.243 0.651 Vibration 16 0.929 1.090 0.499 Vibration 17 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.257924D-73 -73.588508 -169.443803 Total V=0 0.546648D+18 17.737707 40.842581 Vib (Bot) 0.275203D-87 -87.560347 -201.615151 Vib (Bot) 1 0.518067D+01 0.714386 1.644935 Vib (Bot) 2 0.352183D+01 0.546768 1.258980 Vib (Bot) 3 0.296353D+01 0.471809 1.086381 Vib (Bot) 4 0.155868D+01 0.192756 0.443838 Vib (Bot) 5 0.126039D+01 0.100503 0.231418 Vib (Bot) 6 0.916884D+00 -0.037685 -0.086774 Vib (Bot) 7 0.842210D+00 -0.074579 -0.171726 Vib (Bot) 8 0.775219D+00 -0.110576 -0.254610 Vib (Bot) 9 0.729434D+00 -0.137014 -0.315487 Vib (Bot) 10 0.670796D+00 -0.173410 -0.399291 Vib (Bot) 11 0.579277D+00 -0.237114 -0.545974 Vib (Bot) 12 0.451205D+00 -0.345626 -0.795834 Vib (Bot) 13 0.409567D+00 -0.387675 -0.892655 Vib (Bot) 14 0.345346D+00 -0.461745 -1.063207 Vib (Bot) 15 0.325879D+00 -0.486943 -1.121228 Vib (Bot) 16 0.267895D+00 -0.572035 -1.317160 Vib (Bot) 17 0.236239D+00 -0.626649 -1.442913 Vib (V=0) 0.583268D+04 3.765868 8.671233 Vib (V=0) 1 0.570474D+01 0.756236 1.741298 Vib (V=0) 2 0.405714D+01 0.608220 1.400479 Vib (V=0) 3 0.350541D+01 0.544739 1.254309 Vib (V=0) 4 0.213691D+01 0.329786 0.759361 Vib (V=0) 5 0.185594D+01 0.268564 0.618391 Vib (V=0) 6 0.154435D+01 0.188747 0.434606 Vib (V=0) 7 0.147945D+01 0.170100 0.391669 Vib (V=0) 8 0.142248D+01 0.153045 0.352400 Vib (V=0) 9 0.138435D+01 0.141246 0.325230 Vib (V=0) 10 0.133664D+01 0.126015 0.290159 Vib (V=0) 11 0.126522D+01 0.102166 0.235246 Vib (V=0) 12 0.117349D+01 0.069479 0.159980 Vib (V=0) 13 0.114633D+01 0.059310 0.136567 Vib (V=0) 14 0.110767D+01 0.044411 0.102260 Vib (V=0) 15 0.109682D+01 0.040136 0.092418 Vib (V=0) 16 0.106725D+01 0.028264 0.065081 Vib (V=0) 17 0.105300D+01 0.022428 0.051643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841314D+08 7.924958 18.247890 Rotational 0.111399D+07 6.046881 13.923458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006656 0.000027619 0.000000424 2 6 0.000001801 -0.000004663 0.000002871 3 6 0.000000489 -0.000001629 0.000002177 4 6 -0.000001510 -0.000005822 0.000004012 5 6 -0.000009798 -0.000000337 -0.000002691 6 6 0.000004143 0.000007946 0.000001633 7 6 0.000031535 0.000005884 0.000008236 8 7 -0.000025746 -0.000012849 -0.000017720 9 8 -0.000005646 0.000012134 0.000001412 10 8 0.000001110 0.000006377 0.000000521 11 1 -0.000001692 0.000002153 -0.000006325 12 1 -0.000001862 0.000003333 -0.000002253 13 1 -0.000003082 -0.000002404 0.000001041 14 1 -0.000002983 -0.000004381 0.000002428 15 1 -0.000001533 -0.000003086 0.000003145 16 6 0.000005648 -0.000010933 0.000002298 17 1 0.000002845 -0.000002648 0.000000092 18 1 0.000006743 0.000000472 -0.000002628 19 1 0.000007015 0.000000406 -0.000000151 20 6 0.000004788 -0.000015833 -0.000000155 21 1 -0.000002751 0.000001148 0.000001456 22 1 -0.000000064 0.000001156 -0.000000447 23 1 -0.000001245 -0.000003578 0.000003032 24 1 -0.000001550 -0.000000466 -0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031535 RMS 0.000007710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023295 RMS 0.000003498 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 --- 0.00143 0.00230 0.00259 0.00298 0.00488 Eigenvalues --- 0.01182 0.01303 0.01961 0.02005 0.02223 Eigenvalues --- 0.02379 0.03211 0.03320 0.04055 0.04212 Eigenvalues --- 0.04400 0.04642 0.04696 0.04748 0.04908 Eigenvalues --- 0.05024 0.05478 0.07626 0.10907 0.11379 Eigenvalues --- 0.11599 0.11911 0.12170 0.12466 0.12623 Eigenvalues --- 0.12945 0.13280 0.14746 0.15264 0.16179 Eigenvalues --- 0.17158 0.17766 0.18386 0.18484 0.19175 Eigenvalues --- 0.20109 0.24863 0.25940 0.27236 0.29338 Eigenvalues --- 0.30416 0.31629 0.32822 0.34094 0.34146 Eigenvalues --- 0.34272 0.34432 0.34587 0.35028 0.35228 Eigenvalues --- 0.35986 0.36420 0.36791 0.36906 0.36944 Eigenvalues --- 0.37330 0.42314 0.45809 0.54372 0.66183 Eigenvalues --- 0.83620 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054996 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83383 0.00000 0.00000 0.00003 0.00003 2.83386 R2 2.94604 -0.00001 0.00000 -0.00010 -0.00010 2.94594 R3 2.91807 0.00001 0.00000 0.00011 0.00011 2.91818 R4 2.06766 0.00000 0.00000 0.00001 0.00001 2.06767 R5 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R6 2.82416 -0.00001 0.00000 -0.00006 -0.00006 2.82410 R7 2.64738 0.00000 0.00000 0.00001 0.00001 2.64738 R8 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R9 2.68780 0.00000 0.00000 0.00000 0.00000 2.68779 R10 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R11 2.57076 -0.00001 0.00000 0.00000 0.00000 2.57075 R12 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R13 2.80495 0.00000 0.00000 -0.00004 -0.00004 2.80491 R14 2.05246 0.00000 0.00000 0.00000 0.00000 2.05246 R15 3.02342 0.00002 0.00000 0.00024 0.00024 3.02366 R16 2.08447 0.00000 0.00000 0.00002 0.00002 2.08448 R17 2.28903 0.00001 0.00000 -0.00001 -0.00001 2.28902 R18 2.29291 0.00000 0.00000 -0.00003 -0.00003 2.29288 R19 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R20 2.06761 0.00000 0.00000 0.00001 0.00001 2.06761 R21 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 R22 2.06529 0.00000 0.00000 -0.00001 -0.00001 2.06528 R23 2.06718 0.00000 0.00000 0.00000 0.00000 2.06719 R24 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 A1 1.89616 0.00001 0.00000 0.00018 0.00018 1.89634 A2 1.96812 -0.00001 0.00000 -0.00018 -0.00018 1.96794 A3 1.89421 0.00000 0.00000 0.00001 0.00001 1.89422 A4 1.93799 0.00000 0.00000 -0.00001 -0.00001 1.93797 A5 1.87555 0.00000 0.00000 0.00007 0.00007 1.87562 A6 1.88912 0.00000 0.00000 -0.00005 -0.00005 1.88907 A7 2.14271 0.00001 0.00000 0.00001 0.00001 2.14272 A8 2.08477 -0.00001 0.00000 0.00002 0.00002 2.08478 A9 2.05219 0.00000 0.00000 -0.00003 -0.00003 2.05216 A10 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A11 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A12 2.07594 0.00000 0.00000 0.00001 0.00001 2.07594 A13 2.15113 0.00000 0.00000 0.00000 0.00000 2.15112 A14 2.06584 0.00000 0.00000 0.00000 0.00000 2.06583 A15 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 A16 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A17 2.09275 0.00000 0.00000 -0.00001 -0.00001 2.09274 A18 2.11503 0.00000 0.00000 0.00000 0.00000 2.11503 A19 2.10456 0.00000 0.00000 -0.00003 -0.00003 2.10453 A20 2.13677 0.00000 0.00000 0.00001 0.00001 2.13678 A21 2.04182 0.00000 0.00000 0.00002 0.00002 2.04184 A22 2.06971 0.00000 0.00000 0.00005 0.00005 2.06976 A23 1.97254 0.00000 0.00000 0.00009 0.00009 1.97263 A24 1.87947 0.00000 0.00000 -0.00008 -0.00008 1.87939 A25 1.85810 0.00000 0.00000 0.00003 0.00003 1.85813 A26 1.89425 0.00000 0.00000 0.00003 0.00003 1.89427 A27 1.76434 0.00000 0.00000 -0.00016 -0.00016 1.76418 A28 1.99185 0.00000 0.00000 -0.00004 -0.00004 1.99181 A29 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04040 A30 2.25075 0.00001 0.00000 0.00006 0.00006 2.25080 A31 1.94455 0.00000 0.00000 0.00003 0.00003 1.94459 A32 1.88641 0.00000 0.00000 0.00004 0.00004 1.88644 A33 1.95859 0.00000 0.00000 -0.00002 -0.00002 1.95857 A34 1.89076 0.00000 0.00000 -0.00004 -0.00004 1.89073 A35 1.89549 0.00000 0.00000 -0.00002 -0.00002 1.89547 A36 1.88603 0.00000 0.00000 0.00000 0.00000 1.88603 A37 1.94202 0.00000 0.00000 0.00000 0.00000 1.94202 A38 1.89507 0.00000 0.00000 -0.00003 -0.00003 1.89504 A39 1.95582 0.00000 0.00000 -0.00005 -0.00005 1.95577 A40 1.88959 0.00000 0.00000 0.00004 0.00004 1.88963 A41 1.90230 0.00000 0.00000 0.00001 0.00001 1.90231 A42 1.87677 0.00000 0.00000 0.00004 0.00004 1.87681 D1 -1.24758 0.00000 0.00000 0.00084 0.00084 -1.24674 D2 1.80168 0.00000 0.00000 0.00087 0.00087 1.80255 D3 0.90851 0.00000 0.00000 0.00083 0.00083 0.90934 D4 -2.32541 0.00000 0.00000 0.00086 0.00086 -2.32455 D5 3.00133 0.00000 0.00000 0.00066 0.00066 3.00199 D6 -0.23260 0.00000 0.00000 0.00069 0.00069 -0.23191 D7 1.13297 0.00000 0.00000 -0.00005 -0.00005 1.13292 D8 -3.07480 0.00000 0.00000 -0.00005 -0.00005 -3.07486 D9 -0.99686 0.00000 0.00000 -0.00004 -0.00004 -0.99690 D10 -1.04105 0.00000 0.00000 0.00006 0.00006 -1.04099 D11 1.03436 0.00000 0.00000 0.00006 0.00006 1.03442 D12 3.11231 0.00000 0.00000 0.00007 0.00007 3.11238 D13 -3.10399 0.00000 0.00000 0.00009 0.00009 -3.10390 D14 -1.02858 0.00000 0.00000 0.00009 0.00009 -1.02849 D15 1.04937 0.00000 0.00000 0.00010 0.00010 1.04947 D16 1.01006 0.00000 0.00000 0.00005 0.00005 1.01012 D17 3.08799 0.00000 0.00000 0.00008 0.00008 3.08808 D18 -1.12476 0.00000 0.00000 0.00008 0.00008 -1.12468 D19 -3.14039 0.00000 0.00000 0.00015 0.00015 -3.14024 D20 -1.06246 0.00000 0.00000 0.00018 0.00018 -1.06228 D21 1.00797 0.00000 0.00000 0.00018 0.00018 1.00815 D22 -1.08568 0.00000 0.00000 0.00019 0.00019 -1.08549 D23 0.99225 0.00000 0.00000 0.00022 0.00022 0.99247 D24 3.06268 0.00000 0.00000 0.00022 0.00022 3.06290 D25 3.07084 0.00000 0.00000 0.00022 0.00022 3.07105 D26 -0.07145 0.00000 0.00000 0.00019 0.00019 -0.07126 D27 0.01995 0.00000 0.00000 0.00019 0.00019 0.02014 D28 -3.12234 0.00000 0.00000 0.00016 0.00016 -3.12218 D29 -3.09190 0.00000 0.00000 -0.00019 -0.00019 -3.09209 D30 0.99916 0.00000 0.00000 -0.00036 -0.00036 0.99880 D31 -0.93434 0.00000 0.00000 -0.00018 -0.00018 -0.93452 D32 -0.03789 0.00000 0.00000 -0.00016 -0.00016 -0.03805 D33 -2.23001 0.00000 0.00000 -0.00034 -0.00034 -2.23035 D34 2.11967 0.00000 0.00000 -0.00015 -0.00015 2.11952 D35 -0.01444 0.00000 0.00000 -0.00008 -0.00008 -0.01452 D36 3.11773 0.00000 0.00000 -0.00005 -0.00005 3.11768 D37 3.12785 0.00000 0.00000 -0.00006 -0.00006 3.12779 D38 -0.02317 0.00000 0.00000 -0.00003 -0.00003 -0.02320 D39 0.02760 0.00000 0.00000 -0.00006 -0.00006 0.02755 D40 3.13593 0.00000 0.00000 -0.00002 -0.00002 3.13591 D41 -3.10456 0.00000 0.00000 -0.00009 -0.00009 -3.10465 D42 0.00377 0.00000 0.00000 -0.00006 -0.00006 0.00371 D43 -0.04621 0.00000 0.00000 0.00008 0.00008 -0.04613 D44 3.08631 0.00000 0.00000 0.00008 0.00008 3.08639 D45 3.12909 0.00000 0.00000 0.00005 0.00005 3.12913 D46 -0.02158 0.00000 0.00000 0.00005 0.00005 -0.02154 D47 0.05235 0.00000 0.00000 0.00003 0.00003 0.05238 D48 2.29872 0.00000 0.00000 0.00022 0.00022 2.29894 D49 -2.09787 0.00000 0.00000 0.00007 0.00007 -2.09780 D50 -3.08064 0.00000 0.00000 0.00003 0.00003 -3.08061 D51 -0.83428 0.00000 0.00000 0.00022 0.00022 -0.83406 D52 1.05232 0.00000 0.00000 0.00007 0.00007 1.05238 D53 -2.96322 0.00000 0.00000 0.00015 0.00015 -2.96307 D54 0.19661 0.00001 0.00000 0.00019 0.00019 0.19679 D55 1.01817 0.00000 0.00000 -0.00001 -0.00001 1.01816 D56 -2.10519 0.00000 0.00000 0.00002 0.00002 -2.10517 D57 -0.95939 0.00000 0.00000 0.00001 0.00001 -0.95938 D58 2.20043 0.00000 0.00000 0.00005 0.00005 2.20048 Item Value Threshold Converged? 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 19 minutes 30.5 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 12 08:20:09 2013.