Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611579/Gau-25106.inp" -scrdir="/scratch/webmo-13362/611579/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25107. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C9H11O2N benzocaine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 N 11 B15 10 A14 9 D13 0 H 16 B16 11 A15 10 D14 0 H 16 B17 11 A16 10 D15 0 H 10 B18 11 A17 12 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53416 B2 1.11466 B3 1.11465 B4 1.11464 B5 1.41525 B6 1.37466 B7 1.36439 B8 1.34528 B9 1.34266 B10 1.34362 B11 1.34357 B12 1.34479 B13 1.10368 B14 1.10399 B15 1.37781 B16 1.01946 B17 1.01949 B18 1.10405 B19 1.10389 B20 1.21339 B21 1.11809 B22 1.11808 A1 110.93716 A2 111.06813 A3 111.05867 A4 108.59807 A5 117.72866 A6 121.83969 A7 120.76228 A8 119.92682 A9 121.11603 A10 118.43629 A11 119.46067 A12 122.12215 A13 119.35652 A14 120.76795 A15 114.61383 A16 114.58061 A17 119.54634 A18 117.83388 A19 119.34864 A20 109.83105 A21 109.78778 D1 119.91519 D2 -119.91689 D3 179.90315 D4 179.69982 D5 -179.93882 D6 179.98515 D7 -179.99485 D8 0.07125 D9 -0.22912 D10 0.06009 D11 179.92424 D12 179.92225 D13 -179.86487 D14 155.3073 D15 23.80466 D16 179.8077 D17 -179.94433 D18 -0.0691 D19 60.37793 D20 -60.5599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 estimate D2E/DX2 ! ! R2 R(1,6) 1.4153 estimate D2E/DX2 ! ! R3 R(1,22) 1.1181 estimate D2E/DX2 ! ! R4 R(1,23) 1.1181 estimate D2E/DX2 ! ! R5 R(2,3) 1.1147 estimate D2E/DX2 ! ! R6 R(2,4) 1.1146 estimate D2E/DX2 ! ! R7 R(2,5) 1.1146 estimate D2E/DX2 ! ! R8 R(6,7) 1.3747 estimate D2E/DX2 ! ! R9 R(7,8) 1.3644 estimate D2E/DX2 ! ! R10 R(7,21) 1.2134 estimate D2E/DX2 ! ! R11 R(8,9) 1.3453 estimate D2E/DX2 ! ! R12 R(8,13) 1.3448 estimate D2E/DX2 ! ! R13 R(9,10) 1.3427 estimate D2E/DX2 ! ! R14 R(9,20) 1.1039 estimate D2E/DX2 ! ! R15 R(10,11) 1.3436 estimate D2E/DX2 ! ! R16 R(10,19) 1.1041 estimate D2E/DX2 ! ! R17 R(11,12) 1.3436 estimate D2E/DX2 ! ! R18 R(11,16) 1.3778 estimate D2E/DX2 ! ! R19 R(12,13) 1.3426 estimate D2E/DX2 ! ! R20 R(12,15) 1.104 estimate D2E/DX2 ! ! R21 R(13,14) 1.1037 estimate D2E/DX2 ! ! R22 R(16,17) 1.0195 estimate D2E/DX2 ! ! R23 R(16,18) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.5981 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.8311 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.7878 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.3403 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.3709 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.89 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9372 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.0681 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.0587 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.8301 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.8364 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.9661 estimate D2E/DX2 ! ! A13 A(1,6,7) 117.7287 estimate D2E/DX2 ! ! A14 A(6,7,8) 121.8397 estimate D2E/DX2 ! ! A15 A(6,7,21) 118.8116 estimate D2E/DX2 ! ! A16 A(8,7,21) 119.3486 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.7623 estimate D2E/DX2 ! ! A18 A(7,8,13) 119.777 estimate D2E/DX2 ! ! A19 A(9,8,13) 119.4607 estimate D2E/DX2 ! ! A20 A(8,9,10) 119.9268 estimate D2E/DX2 ! ! A21 A(8,9,20) 122.2393 estimate D2E/DX2 ! ! A22 A(10,9,20) 117.8339 estimate D2E/DX2 ! ! A23 A(9,10,11) 121.116 estimate D2E/DX2 ! ! A24 A(9,10,19) 119.3376 estimate D2E/DX2 ! ! A25 A(11,10,19) 119.5463 estimate D2E/DX2 ! ! A26 A(10,11,12) 118.4363 estimate D2E/DX2 ! ! A27 A(10,11,16) 120.768 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.7947 estimate D2E/DX2 ! ! A29 A(11,12,13) 121.0744 estimate D2E/DX2 ! ! A30 A(11,12,15) 119.5691 estimate D2E/DX2 ! ! A31 A(13,12,15) 119.3565 estimate D2E/DX2 ! ! A32 A(8,13,12) 119.9854 estimate D2E/DX2 ! ! A33 A(8,13,14) 122.1221 estimate D2E/DX2 ! ! A34 A(12,13,14) 117.8925 estimate D2E/DX2 ! ! A35 A(11,16,17) 114.6138 estimate D2E/DX2 ! ! A36 A(11,16,18) 114.5806 estimate D2E/DX2 ! ! A37 A(17,16,18) 111.9993 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9031 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1817 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9863 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.3779 estimate D2E/DX2 ! ! D5 D(22,1,2,4) -179.7069 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -59.539 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.5599 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 59.3553 estimate D2E/DX2 ! ! D9 D(23,1,2,5) 179.5232 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.6998 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -60.4686 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 59.9026 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -179.9388 estimate D2E/DX2 ! ! D14 D(1,6,7,21) 0.1152 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 179.9852 estimate D2E/DX2 ! ! D16 D(6,7,8,13) -0.07 estimate D2E/DX2 ! ! D17 D(21,7,8,9) -0.0691 estimate D2E/DX2 ! ! D18 D(21,7,8,13) 179.8758 estimate D2E/DX2 ! ! D19 D(7,8,9,10) -179.9949 estimate D2E/DX2 ! ! D20 D(7,8,9,20) 0.0214 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.0601 estimate D2E/DX2 ! ! D22 D(13,8,9,20) -179.9236 estimate D2E/DX2 ! ! D23 D(7,8,13,12) -179.9745 estimate D2E/DX2 ! ! D24 D(7,8,13,14) -0.0214 estimate D2E/DX2 ! ! D25 D(9,8,13,12) -0.0289 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 179.9242 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0713 estimate D2E/DX2 ! ! D28 D(8,9,10,19) -179.9655 estimate D2E/DX2 ! ! D29 D(20,9,10,11) -179.9443 estimate D2E/DX2 ! ! D30 D(20,9,10,19) 0.0189 estimate D2E/DX2 ! ! D31 D(9,10,11,12) -0.2291 estimate D2E/DX2 ! ! D32 D(9,10,11,16) -179.8649 estimate D2E/DX2 ! ! D33 D(19,10,11,12) 179.8077 estimate D2E/DX2 ! ! D34 D(19,10,11,16) 0.1719 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.2608 estimate D2E/DX2 ! ! D36 D(10,11,12,15) -179.7962 estimate D2E/DX2 ! ! D37 D(16,11,12,13) 179.8964 estimate D2E/DX2 ! ! D38 D(16,11,12,15) -0.1605 estimate D2E/DX2 ! ! D39 D(10,11,16,17) 155.3073 estimate D2E/DX2 ! ! D40 D(10,11,16,18) 23.8047 estimate D2E/DX2 ! ! D41 D(12,11,16,17) -24.3198 estimate D2E/DX2 ! ! D42 D(12,11,16,18) -155.8225 estimate D2E/DX2 ! ! D43 D(11,12,13,8) -0.1346 estimate D2E/DX2 ! ! D44 D(11,12,13,14) 179.9103 estimate D2E/DX2 ! ! D45 D(15,12,13,8) 179.9223 estimate D2E/DX2 ! ! D46 D(15,12,13,14) -0.0329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 116 maximum allowed number of steps= 138. 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 1.534158 3 1 0 1.041061 0.000000 1.932474 4 1 0 -0.518734 0.901553 1.934848 5 1 0 -0.518790 -0.901589 1.934674 6 8 0 -1.341344 -0.002267 -0.451362 7 6 0 -1.559499 0.003739 -1.808590 8 6 0 -2.818115 0.003362 -2.335307 9 6 0 -3.006595 0.009615 -3.667306 10 6 0 -4.252601 0.009239 -4.167523 11 6 0 -5.325505 0.004120 -3.358724 12 6 0 -5.125179 -0.005372 -2.030207 13 6 0 -3.884796 -0.004452 -1.516408 14 1 0 -3.781072 -0.011020 -0.417628 15 1 0 -5.993420 -0.013123 -1.348381 16 7 0 -6.600982 0.000978 -3.879803 17 1 0 -7.311241 -0.389760 -3.261621 18 1 0 -6.671550 -0.371572 -4.826153 19 1 0 -4.396032 0.013825 -5.262207 20 1 0 -2.164611 0.014887 -4.381172 21 8 0 -0.602595 0.008523 -2.554658 22 1 0 0.519870 -0.914317 -0.379308 23 1 0 0.517104 0.916211 -0.378513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534158 0.000000 3 H 2.195054 1.114658 0.000000 4 H 2.196707 1.114646 1.801600 0.000000 5 H 2.196581 1.114638 1.801666 1.803141 0.000000 6 O 1.415252 2.396143 3.370243 2.680967 2.679280 7 C 2.388106 3.688633 4.556148 3.987806 3.989326 8 C 3.659979 4.786914 5.753887 4.932356 4.933414 9 C 4.742240 6.007906 6.909497 6.194283 6.196906 10 C 5.954238 7.112936 8.076689 7.209502 7.211640 11 C 6.296193 7.231964 8.278282 7.206410 7.207279 12 C 5.512643 6.242771 7.329761 6.145203 6.143477 13 C 4.170270 4.939394 6.013225 4.905343 4.903551 14 H 3.804082 4.255125 5.364332 4.124292 4.119334 15 H 6.143239 6.650586 7.761965 6.448908 6.445106 16 N 7.656750 8.537208 9.601217 8.462561 8.462613 17 H 8.015256 8.752465 9.843347 8.649216 8.567429 18 H 8.242536 9.225032 10.261651 9.229796 9.156755 19 H 6.856830 8.094187 9.018071 8.223084 8.225940 20 H 4.886761 6.298960 7.080868 6.586896 6.590794 21 O 2.624780 4.132990 4.778706 4.578231 4.581422 22 H 1.118085 2.183482 2.540069 3.119519 2.536432 23 H 1.118084 2.182922 2.540597 2.534722 3.119023 6 7 8 9 10 6 O 0.000000 7 C 1.374662 0.000000 8 C 2.393770 1.364385 0.000000 9 C 3.621532 2.355620 1.345282 0.000000 10 C 4.720741 3.580139 2.326972 1.342665 0.000000 11 C 4.932173 4.072556 2.708207 2.339358 1.343616 12 C 4.100020 3.572573 2.327167 2.677446 2.308620 13 C 2.757439 2.343596 1.344792 2.323316 2.676542 14 H 2.439976 2.621141 2.145923 3.340755 3.779479 15 H 4.737781 4.457773 3.325185 3.781409 3.313384 16 N 6.278375 5.450365 4.086019 3.600673 2.365955 17 H 6.609642 5.945475 4.604430 4.342126 3.214831 18 H 6.905525 5.948077 4.603678 3.862658 2.535769 19 H 5.698737 4.469171 3.325158 2.115245 1.104050 20 H 4.015155 2.642813 2.147734 1.103888 2.098899 21 O 2.229286 1.213385 2.226358 2.649000 3.990473 22 H 2.073920 2.685042 3.976206 4.909230 6.162792 23 H 2.074304 2.681418 3.973163 4.904542 6.158675 11 12 13 14 15 11 C 0.000000 12 C 1.343569 0.000000 13 C 2.338770 1.342588 0.000000 14 H 3.321979 2.099302 1.103684 0.000000 15 H 2.118463 1.103988 2.115327 2.400165 0.000000 16 N 1.377815 2.366228 3.600462 4.465276 2.603349 17 H 2.026751 2.538306 3.864551 4.549048 2.353507 18 H 2.026409 3.216004 4.342256 5.283934 3.561354 19 H 2.118315 3.313283 3.780570 4.883517 4.227340 20 H 3.322162 3.780531 3.341599 4.280572 4.884504 21 O 4.790868 4.552912 3.442524 3.830142 5.524180 22 H 6.624866 5.951322 4.639174 4.394942 6.646368 23 H 6.621906 5.950863 4.638873 4.397226 6.647648 16 17 18 19 20 16 N 0.000000 17 H 1.019457 0.000000 18 H 1.019487 1.690354 0.000000 19 H 2.602500 3.558604 2.348756 0.000000 20 H 4.464633 5.282512 4.545312 2.399055 0.000000 21 O 6.143021 6.757541 6.491254 4.660581 2.403350 22 H 7.987350 8.361172 8.472634 6.990726 4.907624 23 H 7.985225 8.443983 8.550826 6.985963 4.901557 21 22 23 21 O 0.000000 22 H 2.616048 0.000000 23 H 2.610216 1.830530 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.403432 0.088307 0.012553 2 6 0 -4.305233 -1.152792 0.004210 3 1 0 -5.381565 -0.863143 0.013027 4 1 0 -4.125933 -1.772268 -0.904930 5 1 0 -4.116160 -1.791274 0.898085 6 8 0 -2.052985 -0.334943 0.003125 7 6 0 -1.078736 0.634868 0.002198 8 6 0 0.249071 0.321221 -0.007838 9 6 0 1.184482 1.288066 -0.008836 10 6 0 2.486510 0.960393 -0.018884 11 6 0 2.879069 -0.324554 -0.029482 12 6 0 1.936139 -1.281655 -0.025101 13 6 0 0.630672 -0.968268 -0.015731 14 1 0 -0.099082 -1.796262 -0.014044 15 1 0 2.237780 -2.343622 -0.030218 16 7 0 4.217216 -0.652701 -0.036962 17 1 0 4.430509 -1.574389 0.342894 18 1 0 4.832572 0.067449 0.339963 19 1 0 3.245990 1.761715 -0.019030 20 1 0 0.922929 2.360494 -0.001343 21 8 0 -1.414326 1.800885 0.011566 22 1 0 -3.596153 0.691017 0.934353 23 1 0 -3.604153 0.708152 -0.896080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8635350 0.4521209 0.3926563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.5437995408 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.09D-06 NBF= 390 NBsUse= 389 1.00D-06 EigRej= 6.17D-07 NBFU= 389 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.945372775 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0025 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15498 -19.08606 -14.33631 -10.27937 -10.22634 Alpha occ. eigenvalues -- -10.21583 -10.17544 -10.17469 -10.17154 -10.16849 Alpha occ. eigenvalues -- -10.16762 -10.16267 -1.09549 -1.00579 -0.94958 Alpha occ. eigenvalues -- -0.88223 -0.78798 -0.77133 -0.75365 -0.66667 Alpha occ. eigenvalues -- -0.63849 -0.61859 -0.56809 -0.55237 -0.53113 Alpha occ. eigenvalues -- -0.51756 -0.48810 -0.46681 -0.45365 -0.44213 Alpha occ. eigenvalues -- -0.43389 -0.43150 -0.41442 -0.40535 -0.39210 Alpha occ. eigenvalues -- -0.38352 -0.36366 -0.35773 -0.33579 -0.32683 Alpha occ. eigenvalues -- -0.29457 -0.27373 -0.26414 -0.23168 Alpha virt. eigenvalues -- -0.04383 -0.01515 -0.01004 0.00813 0.01522 Alpha virt. eigenvalues -- 0.02155 0.03469 0.03795 0.04355 0.05183 Alpha virt. eigenvalues -- 0.05297 0.06342 0.07082 0.07545 0.08024 Alpha virt. eigenvalues -- 0.08299 0.08575 0.08831 0.10020 0.10555 Alpha virt. eigenvalues -- 0.11367 0.12203 0.13275 0.13575 0.13842 Alpha virt. eigenvalues -- 0.14469 0.14777 0.14822 0.15626 0.16214 Alpha virt. eigenvalues -- 0.16628 0.17099 0.17564 0.18489 0.18971 Alpha virt. eigenvalues -- 0.19650 0.19845 0.20224 0.20900 0.21314 Alpha virt. eigenvalues -- 0.21393 0.21688 0.21787 0.22444 0.22611 Alpha virt. eigenvalues -- 0.22855 0.23802 0.24629 0.24957 0.25651 Alpha virt. eigenvalues -- 0.25912 0.27213 0.27309 0.28046 0.28931 Alpha virt. eigenvalues -- 0.29356 0.29639 0.30461 0.31893 0.32039 Alpha virt. eigenvalues -- 0.32398 0.33243 0.34346 0.36027 0.36717 Alpha virt. eigenvalues -- 0.37290 0.38251 0.40622 0.41134 0.43734 Alpha virt. eigenvalues -- 0.45484 0.46102 0.47211 0.48411 0.50787 Alpha virt. eigenvalues -- 0.51061 0.51187 0.51538 0.52049 0.52342 Alpha virt. eigenvalues -- 0.52537 0.53459 0.53731 0.55751 0.56191 Alpha virt. eigenvalues -- 0.56906 0.57784 0.58894 0.59120 0.59803 Alpha virt. eigenvalues -- 0.61508 0.61716 0.62622 0.62896 0.63568 Alpha virt. eigenvalues -- 0.64855 0.65411 0.66423 0.66747 0.67149 Alpha virt. eigenvalues -- 0.67535 0.68595 0.69553 0.70237 0.71406 Alpha virt. eigenvalues -- 0.72219 0.73438 0.73851 0.74692 0.75838 Alpha virt. eigenvalues -- 0.77815 0.78324 0.79415 0.80580 0.82040 Alpha virt. eigenvalues -- 0.82285 0.83762 0.84005 0.84896 0.85173 Alpha virt. eigenvalues -- 0.86474 0.86511 0.88590 0.88793 0.89864 Alpha virt. eigenvalues -- 0.91596 0.93046 0.93412 0.94345 0.98181 Alpha virt. eigenvalues -- 0.99105 1.01564 1.01877 1.03227 1.04186 Alpha virt. eigenvalues -- 1.05529 1.09846 1.11292 1.13193 1.13972 Alpha virt. eigenvalues -- 1.14638 1.14869 1.16743 1.17651 1.18199 Alpha virt. eigenvalues -- 1.20810 1.21145 1.22323 1.23578 1.25110 Alpha virt. eigenvalues -- 1.26632 1.27483 1.28293 1.29706 1.31140 Alpha virt. eigenvalues -- 1.33196 1.34133 1.34814 1.35449 1.38265 Alpha virt. eigenvalues -- 1.39483 1.41312 1.43422 1.44517 1.45235 Alpha virt. eigenvalues -- 1.46946 1.47358 1.49581 1.50769 1.53526 Alpha virt. eigenvalues -- 1.56358 1.56489 1.59054 1.60080 1.64585 Alpha virt. eigenvalues -- 1.66479 1.67327 1.71031 1.71507 1.73475 Alpha virt. eigenvalues -- 1.73682 1.74463 1.78006 1.78656 1.78838 Alpha virt. eigenvalues -- 1.81278 1.82388 1.83890 1.84764 1.89207 Alpha virt. eigenvalues -- 1.91345 1.91727 1.96710 1.98745 1.98932 Alpha virt. eigenvalues -- 2.01345 2.03260 2.08699 2.11515 2.12631 Alpha virt. eigenvalues -- 2.13715 2.16915 2.18242 2.19952 2.20461 Alpha virt. eigenvalues -- 2.25265 2.27121 2.27164 2.30199 2.32902 Alpha virt. eigenvalues -- 2.36283 2.38249 2.40132 2.44405 2.48301 Alpha virt. eigenvalues -- 2.51024 2.52837 2.54996 2.55669 2.58414 Alpha virt. eigenvalues -- 2.58841 2.66875 2.67249 2.67803 2.68481 Alpha virt. eigenvalues -- 2.70778 2.73842 2.74268 2.75443 2.76413 Alpha virt. eigenvalues -- 2.78612 2.80359 2.81289 2.82178 2.82678 Alpha virt. eigenvalues -- 2.85637 2.87062 2.89768 2.90079 2.96939 Alpha virt. eigenvalues -- 2.99238 3.05013 3.08190 3.08253 3.10741 Alpha virt. eigenvalues -- 3.16388 3.17278 3.18235 3.20596 3.22146 Alpha virt. eigenvalues -- 3.23149 3.24440 3.26581 3.27638 3.28727 Alpha virt. eigenvalues -- 3.29363 3.31782 3.34250 3.36092 3.39837 Alpha virt. eigenvalues -- 3.41049 3.41465 3.41618 3.42680 3.42732 Alpha virt. eigenvalues -- 3.45521 3.47142 3.48041 3.49891 3.52252 Alpha virt. eigenvalues -- 3.55600 3.56340 3.57399 3.61440 3.62319 Alpha virt. eigenvalues -- 3.62736 3.65009 3.67221 3.68410 3.68889 Alpha virt. eigenvalues -- 3.69260 3.70717 3.72938 3.78413 3.80266 Alpha virt. eigenvalues -- 3.81530 3.87632 3.88977 3.90085 3.92501 Alpha virt. eigenvalues -- 3.95277 3.99483 3.99958 4.01668 4.03498 Alpha virt. eigenvalues -- 4.05808 4.10725 4.11905 4.14492 4.17747 Alpha virt. eigenvalues -- 4.17990 4.23350 4.28166 4.43118 4.49196 Alpha virt. eigenvalues -- 4.60364 4.78838 4.87468 4.92577 4.97682 Alpha virt. eigenvalues -- 5.00308 5.01774 5.02826 5.08261 5.09918 Alpha virt. eigenvalues -- 5.13790 5.34681 5.39379 5.44485 5.47503 Alpha virt. eigenvalues -- 5.52774 5.94193 6.16843 6.79748 6.95294 Alpha virt. eigenvalues -- 6.96830 7.04315 7.08329 7.14258 7.26077 Alpha virt. eigenvalues -- 7.31929 7.53250 7.56221 23.68214 23.88594 Alpha virt. eigenvalues -- 24.00663 24.15330 24.18636 24.25730 24.26153 Alpha virt. eigenvalues -- 24.27950 24.33130 35.71026 50.03776 50.09887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185584 0.020332 -0.057694 -0.032781 -0.032698 0.181555 2 C 0.020332 5.318571 0.417352 0.412860 0.413456 -0.097561 3 H -0.057694 0.417352 0.556624 -0.027905 -0.027973 0.011727 4 H -0.032781 0.412860 -0.027905 0.563798 -0.033540 -0.000578 5 H -0.032698 0.413456 -0.027973 -0.033540 0.564529 -0.000634 6 O 0.181555 -0.097561 0.011727 -0.000578 -0.000634 8.584717 7 C -0.140594 0.091894 0.005101 -0.008015 -0.009130 0.078218 8 C -0.064338 -0.022325 0.001744 0.004848 0.005052 -0.203810 9 C -0.062612 0.009909 0.000521 0.000165 0.000104 -0.196655 10 C -0.012269 -0.002693 0.000021 -0.000218 -0.000249 -0.016060 11 C 0.006537 0.002721 -0.000034 0.000139 0.000194 0.015776 12 C -0.040943 0.001696 0.000181 -0.001118 -0.001217 0.128423 13 C 0.073716 0.003229 -0.002183 -0.000418 -0.000145 0.245269 14 H -0.001475 0.000321 -0.000006 0.000026 0.000028 0.000276 15 H 0.000262 -0.000056 -0.000000 0.000000 0.000000 0.000304 16 N -0.000370 -0.000019 0.000000 0.000000 -0.000000 -0.000159 17 H 0.000003 -0.000001 -0.000000 -0.000000 0.000000 0.000003 18 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000061 0.000000 -0.000000 0.000000 0.000000 0.000052 20 H -0.000247 -0.000244 -0.000000 0.000000 0.000000 0.000328 21 O -0.059514 0.023358 0.000518 -0.000340 -0.000346 -0.130334 22 H 0.437277 -0.042069 -0.003235 0.006807 -0.007501 -0.044677 23 H 0.439358 -0.041022 -0.003227 -0.007515 0.006799 -0.044290 7 8 9 10 11 12 1 C -0.140594 -0.064338 -0.062612 -0.012269 0.006537 -0.040943 2 C 0.091894 -0.022325 0.009909 -0.002693 0.002721 0.001696 3 H 0.005101 0.001744 0.000521 0.000021 -0.000034 0.000181 4 H -0.008015 0.004848 0.000165 -0.000218 0.000139 -0.001118 5 H -0.009130 0.005052 0.000104 -0.000249 0.000194 -0.001217 6 O 0.078218 -0.203810 -0.196655 -0.016060 0.015776 0.128423 7 C 5.505619 -0.028888 -1.071320 0.750921 -0.434449 0.633936 8 C -0.028888 6.302162 0.812298 -0.135368 -0.580750 -0.185868 9 C -1.071320 0.812298 10.949236 -3.721527 1.348180 -2.458494 10 C 0.750921 -0.135368 -3.721527 9.328227 -0.960724 2.011236 11 C -0.434449 -0.580750 1.348180 -0.960724 6.412999 -0.982317 12 C 0.633936 -0.185868 -2.458494 2.011236 -0.982317 11.358498 13 C -0.532313 -0.382664 0.598890 -1.756100 1.105966 -4.834272 14 H -0.026502 -0.056166 0.018076 -0.004955 0.050547 -0.100811 15 H 0.003864 0.040401 -0.007681 -0.023045 -0.159015 0.432142 16 N 0.014810 0.037294 -0.036988 -0.014483 0.102088 -0.014438 17 H 0.000424 0.003913 -0.009426 0.036001 -0.032027 -0.026419 18 H -0.000052 0.003695 0.004128 -0.022780 -0.027957 0.034771 19 H 0.007735 0.053798 0.013448 0.472577 -0.178334 -0.016574 20 H -0.042583 -0.043156 0.472944 -0.112528 0.057910 -0.013136 21 O 0.493745 -0.157951 -0.173109 0.087908 -0.005988 0.059914 22 H -0.022904 0.023252 -0.000497 -0.002813 0.000484 -0.002092 23 H -0.029014 0.027621 -0.000247 -0.003258 0.000760 -0.003030 13 14 15 16 17 18 1 C 0.073716 -0.001475 0.000262 -0.000370 0.000003 0.000002 2 C 0.003229 0.000321 -0.000056 -0.000019 -0.000001 0.000000 3 H -0.002183 -0.000006 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000418 0.000026 0.000000 0.000000 -0.000000 -0.000000 5 H -0.000145 0.000028 0.000000 -0.000000 0.000000 -0.000000 6 O 0.245269 0.000276 0.000304 -0.000159 0.000003 -0.000000 7 C -0.532313 -0.026502 0.003864 0.014810 0.000424 -0.000052 8 C -0.382664 -0.056166 0.040401 0.037294 0.003913 0.003695 9 C 0.598890 0.018076 -0.007681 -0.036988 -0.009426 0.004128 10 C -1.756100 -0.004955 -0.023045 -0.014483 0.036001 -0.022780 11 C 1.105966 0.050547 -0.159015 0.102088 -0.032027 -0.027957 12 C -4.834272 -0.100811 0.432142 -0.014438 -0.026419 0.034771 13 C 11.740498 0.465906 0.051673 -0.016107 0.008951 -0.009618 14 H 0.465906 0.553009 -0.008814 -0.001085 -0.000066 0.000042 15 H 0.051673 -0.008814 0.608109 -0.010820 0.007961 0.000039 16 N -0.016107 -0.001085 -0.010820 6.730410 0.361955 0.361226 17 H 0.008951 -0.000066 0.007961 0.361955 0.461543 -0.037046 18 H -0.009618 0.000042 0.000039 0.361226 -0.037046 0.461427 19 H -0.012632 0.000086 -0.000417 -0.010092 0.000005 0.008066 20 H 0.027430 -0.000368 0.000092 -0.001195 0.000039 -0.000061 21 O 0.013778 -0.000208 0.000015 -0.000021 -0.000001 0.000002 22 H -0.002790 -0.000029 0.000000 0.000000 -0.000000 -0.000000 23 H -0.003193 -0.000031 0.000000 -0.000001 0.000000 -0.000000 19 20 21 22 23 1 C 0.000061 -0.000247 -0.059514 0.437277 0.439358 2 C 0.000000 -0.000244 0.023358 -0.042069 -0.041022 3 H -0.000000 -0.000000 0.000518 -0.003235 -0.003227 4 H 0.000000 0.000000 -0.000340 0.006807 -0.007515 5 H 0.000000 0.000000 -0.000346 -0.007501 0.006799 6 O 0.000052 0.000328 -0.130334 -0.044677 -0.044290 7 C 0.007735 -0.042583 0.493745 -0.022904 -0.029014 8 C 0.053798 -0.043156 -0.157951 0.023252 0.027621 9 C 0.013448 0.472944 -0.173109 -0.000497 -0.000247 10 C 0.472577 -0.112528 0.087908 -0.002813 -0.003258 11 C -0.178334 0.057910 -0.005988 0.000484 0.000760 12 C -0.016574 -0.013136 0.059914 -0.002092 -0.003030 13 C -0.012632 0.027430 0.013778 -0.002790 -0.003193 14 H 0.000086 -0.000368 -0.000208 -0.000029 -0.000031 15 H -0.000417 0.000092 0.000015 0.000000 0.000000 16 N -0.010092 -0.001195 -0.000021 0.000000 -0.000001 17 H 0.000005 0.000039 -0.000001 -0.000000 0.000000 18 H 0.008066 -0.000061 0.000002 -0.000000 -0.000000 19 H 0.602454 -0.008387 0.000017 0.000000 0.000000 20 H -0.008387 0.537212 0.003924 0.000008 0.000010 21 O 0.000017 0.003924 8.344321 -0.002994 -0.002929 22 H 0.000000 0.000008 -0.002994 0.576863 -0.039533 23 H 0.000000 0.000010 -0.002929 -0.039533 0.575708 Mulliken charges: 1 1 C 0.160847 2 C -0.509711 3 H 0.128465 4 H 0.123785 5 H 0.123269 6 O -0.511888 7 C 0.759497 8 C 0.545205 9 C -0.489344 10 C 0.102181 11 C 0.257294 12 C 0.019934 13 C -0.782869 14 H 0.112199 15 H 0.064984 16 N -0.502004 17 H 0.224187 18 H 0.224115 19 H 0.068137 20 H 0.122007 21 O -0.493767 22 H 0.126443 23 H 0.127034 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.414324 2 C -0.134193 6 O -0.511888 7 C 0.759497 8 C 0.545205 9 C -0.367338 10 C 0.170319 11 C 0.257294 12 C 0.084918 13 C -0.670670 16 N -0.053702 21 O -0.493767 Electronic spatial extent (au): = 2770.3712 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5903 Y= -2.2864 Z= 1.0202 Tot= 3.6025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4970 YY= -71.7592 ZZ= -73.3490 XY= 2.6622 XZ= 5.3554 YZ= -0.9520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.3714 YY= -5.8908 ZZ= -7.4806 XY= 2.6622 XZ= 5.3554 YZ= -0.9520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.2887 YYY= -13.6226 ZZZ= 0.9464 XYY= 24.2716 XXY= -6.5672 XXZ= 26.6664 XZZ= -11.9035 YZZ= 2.0044 YYZ= 1.4066 XYZ= -4.2227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2625.8323 YYYY= -540.9158 ZZZZ= -95.3598 XXXY= -23.9290 XXXZ= 132.0476 YYYX= -7.6961 YYYZ= -2.9430 ZZZX= 4.4156 ZZZY= -0.7003 XXYY= -572.7775 XXZZ= -552.4541 YYZZ= -110.9699 XXYZ= -20.2430 YYXZ= 7.7483 ZZXY= -2.4948 N-N= 6.765437995408D+02 E-N=-2.648732630531D+03 KE= 5.535693849698D+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 0.024366689 0.000110347 0.003190251 2 6 -0.004878699 -0.000046731 0.007574461 3 1 -0.012137757 -0.000002807 -0.007313731 4 1 0.006210835 -0.010968838 -0.005139096 5 1 0.006223396 0.010949603 -0.005095803 6 8 -0.033613703 0.000041290 -0.005738734 7 6 0.103920288 -0.000097375 0.018970067 8 6 -0.024718557 0.000013927 0.022003898 9 6 0.031977920 0.001125510 -0.054846735 10 6 0.007773596 0.001941703 -0.064135799 11 6 -0.043931015 -0.005431201 -0.015856759 12 6 -0.043696105 0.001054616 0.051389107 13 6 -0.018302699 0.000357286 0.057086373 14 1 0.003896828 -0.000074179 -0.014271320 15 1 0.007911201 -0.000053868 -0.007166473 16 7 -0.018879522 -0.006096787 -0.007915332 17 1 0.004195722 0.003913675 -0.006111879 18 1 -0.001323887 0.003669851 0.007387216 19 1 0.001232334 -0.000180022 0.010891942 20 1 -0.006931633 -0.000287033 0.014614776 21 8 0.021025443 0.000114098 -0.003637246 22 1 -0.005154743 0.015228494 0.002099445 23 1 -0.005165932 -0.015281563 0.002021371 ------------------------------------------------------------------- Cartesian Forces: Max 0.103920288 RMS 0.022692782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095656713 RMS 0.018076039 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.01490 0.01985 0.02027 0.02383 Eigenvalues --- 0.02560 0.02566 0.02740 0.02819 0.02828 Eigenvalues --- 0.02833 0.02838 0.02838 0.02842 0.02842 Eigenvalues --- 0.04626 0.05310 0.05474 0.05495 0.05829 Eigenvalues --- 0.11246 0.13665 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22069 0.22975 0.24000 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29043 0.31759 0.31759 0.32112 0.32113 Eigenvalues --- 0.32114 0.33238 0.33245 0.33256 0.33278 Eigenvalues --- 0.43184 0.44420 0.44425 0.49504 0.49871 Eigenvalues --- 0.50091 0.50275 0.52071 0.56161 0.56264 Eigenvalues --- 0.56457 0.56621 0.98375 RFO step: Lambda=-6.39237080D-02 EMin= 3.14103570D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.07197745 RMS(Int)= 0.00112750 Iteration 2 RMS(Cart)= 0.00294743 RMS(Int)= 0.00002944 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89914 -0.00997 0.00000 -0.02364 -0.02364 2.87550 R2 2.67444 0.00812 0.00000 0.01376 0.01376 2.68819 R3 2.11288 -0.01556 0.00000 -0.03427 -0.03427 2.07861 R4 2.11287 -0.01560 0.00000 -0.03434 -0.03434 2.07853 R5 2.10640 -0.01395 0.00000 -0.03043 -0.03043 2.07596 R6 2.10638 -0.01361 0.00000 -0.02969 -0.02969 2.07669 R7 2.10636 -0.01358 0.00000 -0.02963 -0.02963 2.07673 R8 2.59773 -0.01213 0.00000 -0.01803 -0.01803 2.57970 R9 2.57831 0.09566 0.00000 0.13744 0.13744 2.71576 R10 2.29297 0.01882 0.00000 0.01509 0.01509 2.30805 R11 2.54221 0.05885 0.00000 0.07897 0.07899 2.62120 R12 2.54129 0.06406 0.00000 0.08600 0.08603 2.62731 R13 2.53727 0.04518 0.00000 0.06008 0.06007 2.59734 R14 2.08605 -0.01474 0.00000 -0.03123 -0.03123 2.05482 R15 2.53907 0.06262 0.00000 0.08382 0.08379 2.62286 R16 2.08635 -0.01096 0.00000 -0.02323 -0.02323 2.06312 R17 2.53898 0.05960 0.00000 0.07993 0.07991 2.61889 R18 2.60369 0.01733 0.00000 0.02604 0.02604 2.62973 R19 2.53712 0.04700 0.00000 0.06281 0.06281 2.59994 R20 2.08623 -0.01065 0.00000 -0.02257 -0.02257 2.06367 R21 2.08566 -0.01384 0.00000 -0.02931 -0.02931 2.05635 R22 1.92649 -0.00813 0.00000 -0.01344 -0.01344 1.91306 R23 1.92655 -0.00811 0.00000 -0.01340 -0.01340 1.91315 A1 1.89539 -0.00543 0.00000 -0.01412 -0.01407 1.88133 A2 1.91691 0.00370 0.00000 0.01435 0.01434 1.93125 A3 1.91616 0.00382 0.00000 0.01485 0.01483 1.93099 A4 1.90835 0.00112 0.00000 0.00259 0.00265 1.91100 A5 1.90888 0.00104 0.00000 0.00225 0.00231 1.91119 A6 1.91794 -0.00426 0.00000 -0.01988 -0.01996 1.89798 A7 1.93622 -0.00366 0.00000 -0.01443 -0.01444 1.92178 A8 1.93850 0.00031 0.00000 0.00151 0.00150 1.94001 A9 1.93834 0.00037 0.00000 0.00174 0.00173 1.94007 A10 1.88199 0.00152 0.00000 0.00505 0.00503 1.88702 A11 1.88210 0.00149 0.00000 0.00495 0.00494 1.88704 A12 1.88436 0.00013 0.00000 0.00178 0.00178 1.88614 A13 2.05475 -0.00950 0.00000 -0.02543 -0.02543 2.02932 A14 2.12650 -0.04034 0.00000 -0.10795 -0.10795 2.01855 A15 2.07365 0.00864 0.00000 0.02311 0.02311 2.09677 A16 2.08303 0.03170 0.00000 0.08484 0.08484 2.16786 A17 2.10770 -0.00147 0.00000 -0.00343 -0.00345 2.10425 A18 2.09050 0.01032 0.00000 0.02811 0.02808 2.11858 A19 2.08498 -0.00885 0.00000 -0.02468 -0.02463 2.06036 A20 2.09312 0.00524 0.00000 0.01418 0.01419 2.10731 A21 2.13348 -0.00957 0.00000 -0.03317 -0.03318 2.10030 A22 2.05659 0.00433 0.00000 0.01899 0.01898 2.07557 A23 2.11387 0.00078 0.00000 0.00157 0.00153 2.11541 A24 2.08283 -0.00019 0.00000 -0.00003 -0.00001 2.08282 A25 2.08648 -0.00059 0.00000 -0.00154 -0.00152 2.08496 A26 2.06710 -0.00182 0.00000 -0.00480 -0.00488 2.06223 A27 2.10780 0.00079 0.00000 0.00211 0.00210 2.10990 A28 2.10827 0.00104 0.00000 0.00277 0.00276 2.11102 A29 2.11315 -0.00223 0.00000 -0.00632 -0.00633 2.10682 A30 2.08687 0.00033 0.00000 0.00023 0.00023 2.08710 A31 2.08316 0.00190 0.00000 0.00609 0.00610 2.08926 A32 2.09414 0.00689 0.00000 0.02007 0.02011 2.11425 A33 2.13143 -0.00889 0.00000 -0.03046 -0.03048 2.10096 A34 2.05761 0.00200 0.00000 0.01039 0.01037 2.06798 A35 2.00039 0.00249 0.00000 0.01129 0.01119 2.01158 A36 1.99981 0.00247 0.00000 0.01121 0.01111 2.01092 A37 1.95476 -0.00196 0.00000 -0.00451 -0.00465 1.95011 D1 3.13990 0.00001 0.00000 0.00010 0.00010 3.14000 D2 -1.05037 -0.00030 0.00000 -0.00213 -0.00213 -1.05250 D3 1.04696 0.00032 0.00000 0.00229 0.00229 1.04925 D4 1.05379 -0.00025 0.00000 -0.00299 -0.00296 1.05084 D5 -3.13648 -0.00056 0.00000 -0.00522 -0.00518 3.14152 D6 -1.03915 0.00006 0.00000 -0.00080 -0.00076 -1.03992 D7 -1.05697 0.00025 0.00000 0.00307 0.00303 -1.05394 D8 1.03595 -0.00006 0.00000 0.00084 0.00080 1.03675 D9 3.13327 0.00056 0.00000 0.00526 0.00522 3.13849 D10 3.13635 0.00004 0.00000 0.00021 0.00021 3.13657 D11 -1.05538 0.00194 0.00000 0.01070 0.01071 -1.04467 D12 1.04550 -0.00196 0.00000 -0.01067 -0.01068 1.03482 D13 -3.14052 0.00002 0.00000 0.00021 0.00020 -3.14033 D14 0.00201 -0.00004 0.00000 -0.00037 -0.00036 0.00165 D15 3.14133 -0.00004 0.00000 -0.00041 -0.00042 3.14092 D16 -0.00122 -0.00000 0.00000 0.00001 0.00001 -0.00121 D17 -0.00121 0.00002 0.00000 0.00013 0.00013 -0.00107 D18 3.13942 0.00005 0.00000 0.00055 0.00056 3.13998 D19 -3.14150 -0.00010 0.00000 -0.00097 -0.00097 3.14071 D20 0.00037 -0.00003 0.00000 -0.00030 -0.00031 0.00007 D21 0.00105 -0.00015 0.00000 -0.00142 -0.00141 -0.00036 D22 -3.14026 -0.00008 0.00000 -0.00075 -0.00075 -3.14101 D23 -3.14115 0.00011 0.00000 0.00096 0.00096 -3.14019 D24 -0.00037 0.00005 0.00000 0.00046 0.00046 0.00009 D25 -0.00050 0.00015 0.00000 0.00139 0.00138 0.00088 D26 3.14027 0.00009 0.00000 0.00089 0.00089 3.14116 D27 0.00124 -0.00013 0.00000 -0.00129 -0.00128 -0.00004 D28 -3.14099 -0.00020 0.00000 -0.00189 -0.00188 3.14032 D29 -3.14062 -0.00021 0.00000 -0.00194 -0.00194 3.14062 D30 0.00033 -0.00028 0.00000 -0.00254 -0.00254 -0.00221 D31 -0.00400 0.00041 0.00000 0.00394 0.00394 -0.00006 D32 -3.13923 -0.00127 0.00000 -0.01179 -0.01177 3.13218 D33 3.13824 0.00048 0.00000 0.00454 0.00454 -3.14041 D34 0.00300 -0.00120 0.00000 -0.01119 -0.01117 -0.00817 D35 0.00455 -0.00042 0.00000 -0.00399 -0.00398 0.00057 D36 -3.13804 -0.00049 0.00000 -0.00459 -0.00458 3.14057 D37 3.13979 0.00126 0.00000 0.01174 0.01174 -3.13166 D38 -0.00280 0.00119 0.00000 0.01114 0.01114 0.00833 D39 2.71062 0.00195 0.00000 0.01646 0.01653 2.72715 D40 0.41547 -0.00017 0.00000 0.00035 0.00032 0.41579 D41 -0.42446 0.00024 0.00000 0.00038 0.00041 -0.42405 D42 -2.71962 -0.00188 0.00000 -0.01573 -0.01580 -2.73541 D43 -0.00235 0.00014 0.00000 0.00135 0.00135 -0.00100 D44 3.14003 0.00020 0.00000 0.00185 0.00185 -3.14131 D45 3.14024 0.00021 0.00000 0.00195 0.00195 -3.14100 D46 -0.00057 0.00027 0.00000 0.00245 0.00246 0.00188 Item Value Threshold Converged? Maximum Force 0.095657 0.000450 NO RMS Force 0.018076 0.000300 NO Maximum Displacement 0.355523 0.001800 NO RMS Displacement 0.071643 0.001200 NO Predicted change in Energy=-3.406714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031906 0.002909 0.024367 2 6 0 -0.060118 0.000946 1.543228 3 1 0 0.946727 0.002973 1.982635 4 1 0 -0.594548 0.888656 1.909305 5 1 0 -0.590140 -0.890234 1.907344 6 8 0 -1.293810 -0.001990 -0.491431 7 6 0 -1.413107 0.005095 -1.851309 8 6 0 -2.757957 0.001673 -2.357939 9 6 0 -2.996994 0.009044 -3.724247 10 6 0 -4.281707 0.004763 -4.212732 11 6 0 -5.375718 -0.007058 -3.358670 12 6 0 -5.139296 -0.014558 -1.993150 13 6 0 -3.853923 -0.009680 -1.502543 14 1 0 -3.710057 -0.016149 -0.423939 15 1 0 -5.983088 -0.022930 -1.299961 16 7 0 -6.673739 -0.000092 -3.860293 17 1 0 -7.378743 -0.377407 -3.239450 18 1 0 -6.774020 -0.357023 -4.802358 19 1 0 -4.443467 0.011959 -5.292415 20 1 0 -2.167239 0.017441 -4.426951 21 8 0 -0.414460 0.013300 -2.554431 22 1 0 0.568059 -0.888577 -0.332968 23 1 0 0.560813 0.899520 -0.330810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521648 0.000000 3 H 2.161414 1.098553 0.000000 4 H 2.174852 1.098935 1.779141 0.000000 5 H 2.174913 1.098957 1.779171 1.778897 0.000000 6 O 1.422531 2.379463 3.337819 2.654383 2.652971 7 C 2.367748 3.654242 4.501995 3.948789 3.950490 8 C 3.668613 4.743147 5.706599 4.865845 4.866988 9 C 4.819376 6.030888 6.936965 6.187275 6.190030 10 C 6.046509 7.138131 8.106732 7.201093 7.203057 11 C 6.378671 7.230787 8.276651 7.170317 7.170263 12 C 5.550857 6.189044 7.269584 6.058026 6.056029 13 C 4.175078 4.865161 5.932358 4.803252 4.801561 14 H 3.768770 4.146335 5.241908 3.996135 3.991590 15 H 6.159113 6.570074 7.668015 6.337723 6.334266 16 N 7.749598 8.540377 9.602673 8.428208 8.430195 17 H 8.106470 8.750967 9.835055 8.610336 8.534495 18 H 8.351494 9.245058 10.284730 9.207823 9.140284 19 H 6.949620 8.120338 9.054316 8.212645 8.215754 20 H 4.964946 6.331136 7.125994 6.586389 6.590480 21 O 2.617165 4.112970 4.736867 4.552320 4.555730 22 H 1.099953 2.169325 2.510035 3.088366 2.521989 23 H 1.099911 2.169104 2.510927 2.520534 3.088243 6 7 8 9 10 6 O 0.000000 7 C 1.365119 0.000000 8 C 2.372254 1.437117 0.000000 9 C 3.654047 2.452878 1.387080 0.000000 10 C 4.772385 3.715533 2.400434 1.374454 0.000000 11 C 4.988292 4.239642 2.802537 2.406706 1.387956 12 C 4.128326 3.728939 2.409172 2.754399 2.379576 13 C 2.752559 2.465652 1.390314 2.381313 2.743782 14 H 2.417230 2.704406 2.155728 3.376555 3.831732 15 H 4.758517 4.603205 3.394318 3.846419 3.373381 16 N 6.347667 5.631189 4.194094 3.679273 2.417862 17 H 6.687223 6.136941 4.719367 4.425392 3.268786 18 H 6.981607 6.130187 4.715147 3.944902 2.586536 19 H 5.741949 4.585230 3.384110 2.133411 1.091756 20 H 4.031324 2.683803 2.151746 1.087363 2.125330 21 O 2.242645 1.221370 2.351749 2.835132 4.207807 22 H 2.068262 2.651232 3.994425 5.001610 6.274620 23 H 2.068368 2.647315 3.991192 4.996635 6.270559 11 12 13 14 15 11 C 0.000000 12 C 1.385856 0.000000 13 C 2.400224 1.375828 0.000000 14 H 3.374486 2.122533 1.088175 0.000000 15 H 2.146493 1.092047 2.138822 2.436008 0.000000 16 N 1.391594 2.416806 3.675656 4.537863 2.651946 17 H 2.040461 2.588445 3.946698 4.638627 2.415600 18 H 2.040088 3.268219 4.419999 5.354868 3.606103 19 H 2.146817 3.371948 3.835513 4.923488 4.279175 20 H 3.381740 3.841554 3.376064 4.290166 4.933600 21 O 5.026062 4.758139 3.596791 3.924387 5.708295 22 H 6.727588 6.007829 4.657713 4.367114 6.678469 23 H 6.725491 6.007508 4.657199 4.368919 6.679282 16 17 18 19 20 16 N 0.000000 17 H 1.012345 0.000000 18 H 1.012395 1.675944 0.000000 19 H 2.650515 3.603070 2.409933 0.000000 20 H 4.542022 5.359649 4.637196 2.435215 0.000000 21 O 6.394062 7.008790 6.755317 4.871289 2.564875 22 H 8.104016 8.477063 8.611859 7.107916 5.006338 23 H 8.099710 8.551449 8.681787 7.102683 4.999870 21 22 23 21 O 0.000000 22 H 2.591066 0.000000 23 H 2.584770 1.788113 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.431120 0.027807 0.010838 2 6 0 -4.233724 -1.264930 0.002402 3 1 0 -5.309346 -1.041763 0.009664 4 1 0 -4.014602 -1.861931 -0.893831 5 1 0 -4.006087 -1.878909 0.884964 6 8 0 -2.051105 -0.317291 0.003119 7 6 0 -1.167947 0.723661 0.002945 8 6 0 0.222376 0.360042 -0.006533 9 6 0 1.206968 1.337062 -0.008379 10 6 0 2.537734 0.993372 -0.016394 11 6 0 2.937085 -0.335876 -0.022824 12 6 0 1.955083 -1.313765 -0.020876 13 6 0 0.622549 -0.971418 -0.013463 14 1 0 -0.118121 -1.768619 -0.011889 15 1 0 2.243175 -2.367109 -0.026793 16 7 0 4.286234 -0.676400 -0.042164 17 1 0 4.505144 -1.594894 0.322925 18 1 0 4.914674 0.030240 0.319313 19 1 0 3.293626 1.781123 -0.018901 20 1 0 0.935830 2.390062 -0.002597 21 8 0 -1.576675 1.874583 0.010932 22 1 0 -3.656676 0.618624 0.910813 23 1 0 -3.663047 0.633911 -0.877223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6548299 0.4435362 0.3820267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.9586560668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.12D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.000115 0.000009 -0.005307 Ang= -0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.977452810 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0038 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 0.012552903 0.000063279 0.007087347 2 6 -0.002122840 -0.000029429 0.002843835 3 1 -0.003410535 -0.000004266 -0.002342298 4 1 0.002240643 -0.003387296 -0.001726483 5 1 0.002237946 0.003394551 -0.001709456 6 8 -0.017274165 0.000007448 -0.007777465 7 6 0.043459394 0.000060771 0.002482639 8 6 -0.014737912 0.000001420 0.006728349 9 6 0.006506502 0.000650547 -0.012523043 10 6 0.002051786 0.001147623 -0.017149701 11 6 -0.010980388 -0.004148752 -0.004904908 12 6 -0.009003077 0.000867171 0.014115863 13 6 -0.004634998 0.000380154 0.012964039 14 1 0.001731028 -0.000071590 -0.004742856 15 1 0.003526849 -0.000063997 -0.002844218 16 7 -0.001411943 -0.001777511 -0.000777063 17 1 0.001316763 0.001663565 -0.001235658 18 1 0.000092388 0.001599246 0.001857490 19 1 0.000442258 -0.000147428 0.004270692 20 1 -0.000493626 -0.000144178 0.004693900 21 8 -0.008504943 -0.000031221 0.001610771 22 1 -0.001805059 0.005434205 -0.000443515 23 1 -0.001778973 -0.005464309 -0.000478259 ------------------------------------------------------------------- Cartesian Forces: Max 0.043459394 RMS 0.007774235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023791454 RMS 0.004427565 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-02 DEPred=-3.41D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0724D-01 Trust test= 9.42D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01490 0.01985 0.02027 0.02393 Eigenvalues --- 0.02560 0.02565 0.02738 0.02820 0.02829 Eigenvalues --- 0.02833 0.02838 0.02838 0.02842 0.02843 Eigenvalues --- 0.04464 0.05326 0.05465 0.05582 0.05733 Eigenvalues --- 0.11216 0.13629 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.21982 0.22030 0.22983 0.23865 Eigenvalues --- 0.24275 0.24999 0.25000 0.25000 0.26331 Eigenvalues --- 0.29058 0.31690 0.31759 0.32074 0.32113 Eigenvalues --- 0.32117 0.33126 0.33241 0.33270 0.33311 Eigenvalues --- 0.42792 0.44417 0.44424 0.49413 0.49916 Eigenvalues --- 0.50113 0.50476 0.52037 0.56103 0.56374 Eigenvalues --- 0.56474 0.59424 0.99937 RFO step: Lambda=-2.71702812D-03 EMin= 3.14103568D-03 Quartic linear search produced a step of 0.34624. Iteration 1 RMS(Cart)= 0.02855930 RMS(Int)= 0.00044013 Iteration 2 RMS(Cart)= 0.00092665 RMS(Int)= 0.00010415 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87550 -0.00287 -0.00819 -0.00423 -0.01242 2.86308 R2 2.68819 0.00855 0.00476 0.02129 0.02605 2.71424 R3 2.07861 -0.00514 -0.01186 -0.00867 -0.02054 2.05807 R4 2.07853 -0.00516 -0.01189 -0.00871 -0.02060 2.05793 R5 2.07596 -0.00406 -0.01054 -0.00541 -0.01595 2.06002 R6 2.07669 -0.00440 -0.01028 -0.00709 -0.01737 2.05931 R7 2.07673 -0.00440 -0.01026 -0.00710 -0.01736 2.05936 R8 2.57970 -0.00535 -0.00624 -0.00750 -0.01374 2.56596 R9 2.71576 0.02379 0.04759 0.00944 0.05703 2.77279 R10 2.30805 -0.00788 0.00522 -0.01642 -0.01120 2.29686 R11 2.62120 0.01113 0.02735 -0.00361 0.02368 2.64489 R12 2.62731 0.01079 0.02979 -0.00708 0.02266 2.64997 R13 2.59734 0.00770 0.02080 -0.00445 0.01635 2.61370 R14 2.05482 -0.00341 -0.01081 -0.00192 -0.01273 2.04209 R15 2.62286 0.01337 0.02901 0.00066 0.02972 2.65258 R16 2.06312 -0.00429 -0.00804 -0.00847 -0.01651 2.04661 R17 2.61889 0.01467 0.02767 0.00526 0.03298 2.65187 R18 2.62973 0.00007 0.00902 -0.00962 -0.00061 2.62913 R19 2.59994 0.00773 0.02175 -0.00530 0.01645 2.61639 R20 2.06367 -0.00453 -0.00781 -0.00968 -0.01749 2.04617 R21 2.05635 -0.00447 -0.01015 -0.00689 -0.01704 2.03932 R22 1.91306 -0.00229 -0.00465 -0.00185 -0.00650 1.90655 R23 1.91315 -0.00230 -0.00464 -0.00188 -0.00652 1.90663 A1 1.88133 -0.00053 -0.00487 0.00580 0.00093 1.88225 A2 1.93125 0.00187 0.00497 0.01439 0.01931 1.95056 A3 1.93099 0.00192 0.00514 0.01469 0.01978 1.95077 A4 1.91100 -0.00057 0.00092 -0.00742 -0.00656 1.90443 A5 1.91119 -0.00060 0.00080 -0.00758 -0.00685 1.90434 A6 1.89798 -0.00211 -0.00691 -0.01997 -0.02710 1.87089 A7 1.92178 -0.00108 -0.00500 -0.00496 -0.00998 1.91180 A8 1.94001 -0.00013 0.00052 -0.00091 -0.00040 1.93960 A9 1.94007 -0.00012 0.00060 -0.00090 -0.00031 1.93976 A10 1.88702 0.00052 0.00174 0.00100 0.00273 1.88975 A11 1.88704 0.00051 0.00171 0.00095 0.00265 1.88969 A12 1.88614 0.00037 0.00061 0.00508 0.00570 1.89184 A13 2.02932 -0.00068 -0.00881 0.00599 -0.00281 2.02650 A14 2.01855 -0.01215 -0.03738 -0.02392 -0.06130 1.95725 A15 2.09677 0.01020 0.00800 0.04561 0.05361 2.15038 A16 2.16786 0.00194 0.02937 -0.02168 0.00769 2.17556 A17 2.10425 -0.00637 -0.00120 -0.03162 -0.03279 2.07145 A18 2.11858 0.00520 0.00972 0.01804 0.02778 2.14636 A19 2.06036 0.00117 -0.00853 0.01358 0.00501 2.06537 A20 2.10731 0.00109 0.00491 0.00011 0.00504 2.11235 A21 2.10030 -0.00390 -0.01149 -0.01790 -0.02939 2.07091 A22 2.07557 0.00281 0.00657 0.01779 0.02435 2.09993 A23 2.11541 -0.00206 0.00053 -0.01169 -0.01105 2.10436 A24 2.08282 0.00123 -0.00000 0.00723 0.00717 2.08999 A25 2.08496 0.00083 -0.00053 0.00446 0.00387 2.08883 A26 2.06223 0.00098 -0.00169 0.00942 0.00745 2.06968 A27 2.10990 -0.00067 0.00073 -0.00568 -0.00547 2.10443 A28 2.11102 -0.00033 0.00095 -0.00413 -0.00369 2.10733 A29 2.10682 -0.00085 -0.00219 -0.00104 -0.00312 2.10370 A30 2.08710 0.00047 0.00008 0.00198 0.00201 2.08911 A31 2.08926 0.00038 0.00211 -0.00095 0.00111 2.09037 A32 2.11425 -0.00033 0.00696 -0.01038 -0.00340 2.11085 A33 2.10096 -0.00224 -0.01055 -0.00699 -0.01755 2.08341 A34 2.06798 0.00258 0.00359 0.01737 0.02095 2.08893 A35 2.01158 0.00052 0.00388 0.00621 0.00982 2.02140 A36 2.01092 0.00058 0.00385 0.00673 0.01032 2.02124 A37 1.95011 0.00012 -0.00161 0.01168 0.00971 1.95982 D1 3.14000 0.00001 0.00003 0.00086 0.00089 3.14089 D2 -1.05250 -0.00014 -0.00074 -0.00173 -0.00246 -1.05496 D3 1.04925 0.00016 0.00079 0.00349 0.00428 1.05353 D4 1.05084 -0.00007 -0.00102 -0.00210 -0.00310 1.04773 D5 3.14152 -0.00021 -0.00179 -0.00468 -0.00645 3.13507 D6 -1.03992 0.00008 -0.00026 0.00054 0.00029 -1.03962 D7 -1.05394 0.00007 0.00105 0.00378 0.00481 -1.04913 D8 1.03675 -0.00008 0.00028 0.00120 0.00146 1.03820 D9 3.13849 0.00022 0.00181 0.00642 0.00820 -3.13649 D10 3.13657 0.00002 0.00007 0.00086 0.00093 3.13749 D11 -1.04467 0.00164 0.00371 0.01743 0.02102 -1.02365 D12 1.03482 -0.00163 -0.00370 -0.01598 -0.01956 1.01526 D13 -3.14033 0.00001 0.00007 0.00025 0.00033 -3.14000 D14 0.00165 -0.00001 -0.00013 -0.00051 -0.00064 0.00100 D15 3.14092 -0.00003 -0.00014 -0.00122 -0.00136 3.13956 D16 -0.00121 -0.00000 0.00000 0.00003 0.00004 -0.00117 D17 -0.00107 -0.00000 0.00005 -0.00040 -0.00036 -0.00143 D18 3.13998 0.00002 0.00019 0.00085 0.00104 3.14102 D19 3.14071 -0.00007 -0.00034 -0.00250 -0.00285 3.13786 D20 0.00007 -0.00003 -0.00011 -0.00142 -0.00156 -0.00149 D21 -0.00036 -0.00009 -0.00049 -0.00371 -0.00419 -0.00456 D22 -3.14101 -0.00005 -0.00026 -0.00263 -0.00290 3.13927 D23 -3.14019 0.00006 0.00033 0.00209 0.00238 -3.13781 D24 0.00009 0.00004 0.00016 0.00156 0.00170 0.00179 D25 0.00088 0.00008 0.00048 0.00329 0.00376 0.00464 D26 3.14116 0.00006 0.00031 0.00277 0.00308 -3.13894 D27 -0.00004 -0.00007 -0.00044 -0.00332 -0.00376 -0.00380 D28 3.14032 -0.00014 -0.00065 -0.00608 -0.00672 3.13359 D29 3.14062 -0.00011 -0.00067 -0.00440 -0.00510 3.13552 D30 -0.00221 -0.00018 -0.00088 -0.00716 -0.00806 -0.01027 D31 -0.00006 0.00023 0.00136 0.01059 0.01199 0.01193 D32 3.13218 -0.00092 -0.00408 -0.03766 -0.04178 3.09040 D33 -3.14041 0.00031 0.00157 0.01335 0.01495 -3.12547 D34 -0.00817 -0.00084 -0.00387 -0.03490 -0.03882 -0.04699 D35 0.00057 -0.00024 -0.00138 -0.01096 -0.01241 -0.01183 D36 3.14057 -0.00031 -0.00159 -0.01362 -0.01528 3.12529 D37 -3.13166 0.00091 0.00406 0.03733 0.04146 -3.09020 D38 0.00833 0.00084 0.00386 0.03467 0.03859 0.04693 D39 2.72715 0.00128 0.00572 0.04141 0.04712 2.77427 D40 0.41579 -0.00007 0.00011 0.00961 0.00949 0.42528 D41 -0.42405 0.00010 0.00014 -0.00813 -0.00775 -0.43181 D42 -2.73541 -0.00125 -0.00547 -0.03992 -0.04538 -2.78080 D43 -0.00100 0.00009 0.00047 0.00416 0.00462 0.00362 D44 -3.14131 0.00011 0.00064 0.00470 0.00533 -3.13597 D45 -3.14100 0.00016 0.00068 0.00683 0.00750 -3.13350 D46 0.00188 0.00019 0.00085 0.00736 0.00821 0.01009 Item Value Threshold Converged? Maximum Force 0.023791 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.097153 0.001800 NO RMS Displacement 0.028637 0.001200 NO Predicted change in Energy=-2.852892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043000 0.008966 0.034162 2 6 0 -0.086100 0.004932 1.543722 3 1 0 0.906404 0.012629 1.994530 4 1 0 -0.627368 0.883466 1.894068 5 1 0 -0.612123 -0.884122 1.890819 6 8 0 -1.281673 -0.002358 -0.520919 7 6 0 -1.361696 0.004432 -1.876389 8 6 0 -2.750951 -0.005899 -2.348429 9 6 0 -2.992126 0.002018 -3.727084 10 6 0 -4.282336 -0.011551 -4.225243 11 6 0 -5.383386 -0.038257 -3.355008 12 6 0 -5.146212 -0.036142 -1.971888 13 6 0 -3.852008 -0.022373 -1.480181 14 1 0 -3.685285 -0.026184 -0.413984 15 1 0 -5.982570 -0.041155 -1.284202 16 7 0 -6.681193 0.009371 -3.854077 17 1 0 -7.401623 -0.337125 -3.238602 18 1 0 -6.799384 -0.314767 -4.802197 19 1 0 -4.445173 0.002453 -5.295858 20 1 0 -2.147385 0.016912 -4.400837 21 8 0 -0.385791 0.018161 -2.600769 22 1 0 0.588383 -0.861909 -0.326727 23 1 0 0.571968 0.891079 -0.323625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515076 0.000000 3 H 2.142084 1.090116 0.000000 4 H 2.161804 1.089742 1.766609 0.000000 5 H 2.161936 1.089768 1.766591 1.767657 0.000000 6 O 1.436316 2.385831 3.333976 2.654235 2.653730 7 C 2.371370 3.650247 4.486465 3.940595 3.942492 8 C 3.671937 4.717031 5.677842 4.826941 4.828776 9 C 4.833116 6.018837 6.923549 6.161687 6.165265 10 C 6.070543 7.133697 8.099950 7.183719 7.185962 11 C 6.397997 7.215307 8.257216 7.142975 7.141368 12 C 5.563650 6.161651 7.236645 6.017579 6.016439 13 C 4.179151 4.829782 5.892141 4.754409 4.754272 14 H 3.755287 4.097281 5.185177 3.937693 3.936051 15 H 6.168314 6.539697 7.629610 6.295595 6.295479 16 N 7.767443 8.522412 9.580076 8.393689 8.404509 17 H 8.139605 8.746685 9.825035 8.586308 8.526868 18 H 8.385308 9.243434 10.280168 9.185288 9.132514 19 H 6.967988 8.110572 9.043741 8.188215 8.193083 20 H 4.946419 6.291805 7.087056 6.533544 6.538640 21 O 2.669608 4.155333 4.773529 4.583741 4.586906 22 H 1.089085 2.169082 2.500837 3.075113 2.521749 23 H 1.089010 2.169169 2.501473 2.521236 3.075252 6 7 8 9 10 6 O 0.000000 7 C 1.357847 0.000000 8 C 2.344905 1.467296 0.000000 9 C 3.633891 2.466451 1.399614 0.000000 10 C 4.767188 3.748001 2.422314 1.383108 0.000000 11 C 4.985719 4.285105 2.818504 2.420369 1.403685 12 C 4.128089 3.785938 2.424866 2.778895 2.413399 13 C 2.743575 2.521776 1.402303 2.405944 2.778609 14 H 2.406107 2.745656 2.148363 3.384951 3.857768 15 H 4.762618 4.658888 3.402526 3.861644 3.397263 16 N 6.345462 5.675237 4.208802 3.691259 2.427491 17 H 6.704599 6.201048 4.746669 4.449415 3.287766 18 H 6.990856 6.183097 4.744068 3.968807 2.600066 19 H 5.727809 4.604411 3.399676 2.138316 1.083018 20 H 3.975373 2.643917 2.139437 1.080626 2.142350 21 O 2.264686 1.215445 2.378705 2.839336 4.221713 22 H 2.067281 2.637197 3.996397 5.012869 6.296463 23 H 2.067158 2.633681 3.993268 5.007667 6.292983 11 12 13 14 15 11 C 0.000000 12 C 1.403309 0.000000 13 C 2.420816 1.384533 0.000000 14 H 3.396073 2.135761 1.079160 0.000000 15 H 2.155753 1.082789 2.139639 2.456628 0.000000 16 N 1.391273 2.429171 3.693329 4.561904 2.663623 17 H 2.043564 2.604233 3.973774 4.678282 2.433309 18 H 2.043493 3.289567 4.450653 5.388627 3.621925 19 H 2.156107 3.397311 3.861587 4.940743 4.296379 20 H 3.401250 3.859478 3.381939 4.273404 4.942209 21 O 5.054504 4.802088 3.643078 3.958617 5.749852 22 H 6.746178 6.022793 4.663942 4.355489 6.690876 23 H 6.746791 6.022798 4.663001 4.355885 6.689823 16 17 18 19 20 16 N 0.000000 17 H 1.008904 0.000000 18 H 1.008943 1.675715 0.000000 19 H 2.660557 3.617763 2.426239 0.000000 20 H 4.566664 5.392879 4.681046 2.465989 0.000000 21 O 6.418952 7.053719 6.789057 4.872610 2.518622 22 H 8.126996 8.520247 8.654958 7.125733 4.985491 23 H 8.114792 8.578096 8.709104 7.119302 4.978222 21 22 23 21 O 0.000000 22 H 2.625797 0.000000 23 H 2.620052 1.753068 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.444447 0.007246 0.005879 2 6 0 -4.206470 -1.302232 -0.000703 3 1 0 -5.277779 -1.100638 0.002365 4 1 0 -3.971699 -1.888926 -0.888514 5 1 0 -3.968728 -1.899733 0.879107 6 8 0 -2.041374 -0.299966 0.002561 7 6 0 -1.196826 0.763278 0.002656 8 6 0 0.211352 0.351015 -0.003015 9 6 0 1.201083 1.340632 -0.006089 10 6 0 2.543254 1.006621 -0.007029 11 6 0 2.944195 -0.338568 -0.000319 12 6 0 1.955095 -1.334012 -0.007355 13 6 0 0.613362 -0.992424 -0.006523 14 1 0 -0.135879 -1.769099 -0.006724 15 1 0 2.244211 -2.377438 -0.017686 16 7 0 4.292636 -0.675430 -0.062547 17 1 0 4.531022 -1.597439 0.270560 18 1 0 4.936813 0.028392 0.265530 19 1 0 3.291777 1.789273 -0.016942 20 1 0 0.897022 2.377598 -0.005607 21 8 0 -1.579103 1.917035 0.006372 22 1 0 -3.676585 0.605026 0.886149 23 1 0 -3.678400 0.615099 -0.866889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5750902 0.4437598 0.3804206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.4626433525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.31D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000003 -0.000990 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980627781 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002537943 0.000001443 0.003172831 2 6 0.000016729 0.000004466 -0.001641209 3 1 0.001270322 0.000013340 0.000761473 4 1 -0.000582485 0.001088877 0.000273828 5 1 -0.000557563 -0.001098868 0.000260822 6 8 -0.000345997 -0.000010155 -0.003740918 7 6 0.007042947 0.000200887 0.000505453 8 6 -0.008702773 0.000022826 -0.002551505 9 6 -0.002143946 -0.000249524 0.000970726 10 6 0.001022060 -0.000328541 0.001639487 11 6 -0.000456900 0.001799672 -0.000479900 12 6 0.002328449 -0.000327723 -0.001063912 13 6 0.000369443 -0.000187803 -0.003035317 14 1 0.000097033 0.000053696 0.001462722 15 1 -0.001090927 -0.000137304 0.000527800 16 7 0.001669453 -0.001142981 0.000902688 17 1 -0.000361735 0.000226768 0.000352780 18 1 0.000046560 0.000209778 -0.000455215 19 1 -0.000539711 -0.000128272 -0.000982507 20 1 0.001080805 0.000081859 -0.000597551 21 8 -0.003306631 -0.000112562 0.005133239 22 1 0.000312699 -0.001843574 -0.000717890 23 1 0.000294227 0.001863696 -0.000697926 ------------------------------------------------------------------- Cartesian Forces: Max 0.008702773 RMS 0.001930975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007392429 RMS 0.001295898 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.17D-03 DEPred=-2.85D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7696D-01 Trust test= 1.11D+00 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01490 0.01985 0.02027 0.02386 Eigenvalues --- 0.02560 0.02588 0.02738 0.02819 0.02829 Eigenvalues --- 0.02831 0.02835 0.02838 0.02842 0.02843 Eigenvalues --- 0.04191 0.05226 0.05465 0.05586 0.05654 Eigenvalues --- 0.11214 0.13668 0.15630 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16024 0.21901 0.21955 0.22917 0.23753 Eigenvalues --- 0.24293 0.24949 0.25000 0.26133 0.26743 Eigenvalues --- 0.28951 0.31759 0.31906 0.32101 0.32113 Eigenvalues --- 0.32397 0.33211 0.33245 0.33273 0.33507 Eigenvalues --- 0.39561 0.44422 0.44462 0.46336 0.49740 Eigenvalues --- 0.50258 0.50342 0.50992 0.56103 0.56466 Eigenvalues --- 0.56492 0.60693 1.00650 RFO step: Lambda=-4.17638353D-04 EMin= 3.14103297D-03 Quartic linear search produced a step of -0.03883. Iteration 1 RMS(Cart)= 0.01926695 RMS(Int)= 0.00005241 Iteration 2 RMS(Cart)= 0.00011825 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86308 -0.00036 0.00048 -0.00235 -0.00186 2.86121 R2 2.71424 0.00358 -0.00101 0.01012 0.00910 2.72335 R3 2.05807 0.00187 0.00080 0.00376 0.00456 2.06263 R4 2.05793 0.00188 0.00080 0.00379 0.00459 2.06252 R5 2.06002 0.00147 0.00062 0.00290 0.00352 2.06354 R6 2.05931 0.00126 0.00067 0.00215 0.00282 2.06214 R7 2.05936 0.00125 0.00067 0.00213 0.00280 2.06217 R8 2.56596 -0.00215 0.00053 -0.00535 -0.00482 2.56114 R9 2.77279 0.00739 -0.00221 0.01926 0.01705 2.78983 R10 2.29686 -0.00572 0.00043 -0.00633 -0.00589 2.29096 R11 2.64489 -0.00048 -0.00092 0.00170 0.00078 2.64567 R12 2.64997 -0.00213 -0.00088 -0.00119 -0.00207 2.64790 R13 2.61370 -0.00126 -0.00064 -0.00029 -0.00093 2.61277 R14 2.04209 0.00122 0.00049 0.00226 0.00276 2.04484 R15 2.65258 -0.00103 -0.00115 0.00133 0.00017 2.65275 R16 2.04661 0.00105 0.00064 0.00155 0.00219 2.04880 R17 2.65187 -0.00090 -0.00128 0.00171 0.00043 2.65230 R18 2.62913 -0.00157 0.00002 -0.00288 -0.00286 2.62627 R19 2.61639 -0.00134 -0.00064 -0.00052 -0.00115 2.61523 R20 2.04617 0.00118 0.00068 0.00185 0.00253 2.04870 R21 2.03932 0.00146 0.00066 0.00264 0.00330 2.04261 R22 1.90655 0.00040 0.00025 0.00023 0.00049 1.90704 R23 1.90663 0.00035 0.00025 0.00014 0.00040 1.90702 A1 1.88225 0.00035 -0.00004 0.00010 0.00007 1.88232 A2 1.95056 0.00005 -0.00075 0.00303 0.00228 1.95284 A3 1.95077 0.00004 -0.00077 0.00298 0.00221 1.95298 A4 1.90443 -0.00042 0.00025 -0.00494 -0.00468 1.89976 A5 1.90434 -0.00041 0.00027 -0.00485 -0.00459 1.89976 A6 1.87089 0.00035 0.00105 0.00324 0.00429 1.87517 A7 1.91180 0.00031 0.00039 0.00110 0.00149 1.91329 A8 1.93960 -0.00021 0.00002 -0.00133 -0.00132 1.93829 A9 1.93976 -0.00022 0.00001 -0.00141 -0.00140 1.93836 A10 1.88975 -0.00004 -0.00011 0.00017 0.00006 1.88982 A11 1.88969 -0.00003 -0.00010 0.00018 0.00008 1.88977 A12 1.89184 0.00020 -0.00022 0.00137 0.00114 1.89298 A13 2.02650 -0.00072 0.00011 -0.00321 -0.00310 2.02340 A14 1.95725 0.00410 0.00238 0.01006 0.01244 1.96969 A15 2.15038 -0.00452 -0.00208 -0.01299 -0.01507 2.13530 A16 2.17556 0.00042 -0.00030 0.00293 0.00263 2.17819 A17 2.07145 -0.00060 0.00127 -0.00486 -0.00358 2.06787 A18 2.14636 0.00035 -0.00108 0.00379 0.00271 2.14907 A19 2.06537 0.00025 -0.00019 0.00107 0.00087 2.06624 A20 2.11235 0.00012 -0.00020 0.00121 0.00101 2.11336 A21 2.07091 -0.00027 0.00114 -0.00417 -0.00303 2.06788 A22 2.09993 0.00015 -0.00095 0.00297 0.00202 2.10195 A23 2.10436 -0.00047 0.00043 -0.00261 -0.00219 2.10217 A24 2.08999 0.00063 -0.00028 0.00382 0.00355 2.09353 A25 2.08883 -0.00016 -0.00015 -0.00121 -0.00136 2.08747 A26 2.06968 0.00009 -0.00029 0.00117 0.00087 2.07055 A27 2.10443 0.00025 0.00021 0.00069 0.00090 2.10533 A28 2.10733 -0.00032 0.00014 -0.00136 -0.00121 2.10612 A29 2.10370 0.00025 0.00012 0.00063 0.00075 2.10444 A30 2.08911 -0.00042 -0.00008 -0.00206 -0.00214 2.08698 A31 2.09037 0.00017 -0.00004 0.00143 0.00139 2.09176 A32 2.11085 -0.00023 0.00013 -0.00138 -0.00125 2.10959 A33 2.08341 0.00025 0.00068 -0.00018 0.00050 2.08391 A34 2.08893 -0.00002 -0.00081 0.00157 0.00075 2.08968 A35 2.02140 0.00021 -0.00038 0.00405 0.00365 2.02506 A36 2.02124 0.00005 -0.00040 0.00316 0.00274 2.02398 A37 1.95982 0.00015 -0.00038 0.00432 0.00392 1.96374 D1 3.14089 -0.00000 -0.00003 0.00046 0.00043 3.14132 D2 -1.05496 0.00002 0.00010 0.00055 0.00064 -1.05432 D3 1.05353 -0.00002 -0.00017 0.00041 0.00025 1.05378 D4 1.04773 0.00026 0.00012 0.00466 0.00479 1.05252 D5 3.13507 0.00028 0.00025 0.00474 0.00500 3.14007 D6 -1.03962 0.00024 -0.00001 0.00461 0.00461 -1.03502 D7 -1.04913 -0.00025 -0.00019 -0.00366 -0.00385 -1.05299 D8 1.03820 -0.00023 -0.00006 -0.00358 -0.00364 1.03456 D9 -3.13649 -0.00027 -0.00032 -0.00371 -0.00403 -3.14053 D10 3.13749 0.00000 -0.00004 0.00053 0.00049 3.13798 D11 -1.02365 0.00003 -0.00082 0.00134 0.00053 -1.02312 D12 1.01526 -0.00001 0.00076 -0.00028 0.00047 1.01573 D13 -3.14000 -0.00003 -0.00001 -0.00107 -0.00108 -3.14107 D14 0.00100 0.00003 0.00003 0.00110 0.00112 0.00212 D15 3.13956 0.00005 0.00005 0.00180 0.00185 3.14141 D16 -0.00117 -0.00000 -0.00000 -0.00000 0.00000 -0.00117 D17 -0.00143 -0.00001 0.00001 -0.00041 -0.00040 -0.00183 D18 3.14102 -0.00006 -0.00004 -0.00220 -0.00225 3.13878 D19 3.13786 0.00005 0.00011 0.00140 0.00151 3.13938 D20 -0.00149 0.00001 0.00006 0.00035 0.00042 -0.00107 D21 -0.00456 0.00010 0.00016 0.00312 0.00328 -0.00128 D22 3.13927 0.00006 0.00011 0.00207 0.00218 3.14146 D23 -3.13781 -0.00004 -0.00009 -0.00130 -0.00139 -3.13920 D24 0.00179 -0.00001 -0.00007 -0.00033 -0.00039 0.00139 D25 0.00464 -0.00010 -0.00015 -0.00309 -0.00324 0.00141 D26 -3.13894 -0.00006 -0.00012 -0.00212 -0.00224 -3.14118 D27 -0.00380 0.00005 0.00015 0.00154 0.00169 -0.00211 D28 3.13359 0.00006 0.00026 0.00181 0.00208 3.13567 D29 3.13552 0.00008 0.00020 0.00259 0.00280 3.13832 D30 -0.01027 0.00010 0.00031 0.00287 0.00319 -0.00708 D31 0.01193 -0.00020 -0.00047 -0.00617 -0.00663 0.00530 D32 3.09040 0.00015 0.00162 0.00273 0.00437 3.09477 D33 -3.12547 -0.00021 -0.00058 -0.00646 -0.00704 -3.13250 D34 -0.04699 0.00013 0.00151 0.00244 0.00396 -0.04303 D35 -0.01183 0.00019 0.00048 0.00617 0.00666 -0.00517 D36 3.12529 0.00021 0.00059 0.00637 0.00697 3.13226 D37 -3.09020 -0.00017 -0.00161 -0.00282 -0.00442 -3.09462 D38 0.04693 -0.00015 -0.00150 -0.00262 -0.00412 0.04281 D39 2.77427 0.00010 -0.00183 0.00369 0.00187 2.77614 D40 0.42528 -0.00044 -0.00037 -0.01158 -0.01195 0.41334 D41 -0.43181 0.00047 0.00030 0.01287 0.01317 -0.41863 D42 -2.78080 -0.00008 0.00176 -0.00239 -0.00065 -2.78144 D43 0.00362 -0.00005 -0.00018 -0.00159 -0.00177 0.00185 D44 -3.13597 -0.00008 -0.00021 -0.00256 -0.00276 -3.13874 D45 -3.13350 -0.00007 -0.00029 -0.00178 -0.00206 -3.13557 D46 0.01009 -0.00010 -0.00032 -0.00275 -0.00306 0.00703 Item Value Threshold Converged? Maximum Force 0.007392 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.065248 0.001800 NO RMS Displacement 0.019241 0.001200 NO Predicted change in Energy=-2.142053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054212 0.010126 0.036705 2 6 0 -0.057669 0.005270 1.546647 3 1 0 0.940932 0.013318 1.988402 4 1 0 -0.596510 0.884865 1.902678 5 1 0 -0.580242 -0.885857 1.898274 6 8 0 -1.281102 -0.001135 -0.505213 7 6 0 -1.372036 0.005804 -1.857438 8 6 0 -2.767781 -0.005762 -2.338344 9 6 0 -2.998178 0.000136 -3.719272 10 6 0 -4.283481 -0.012741 -4.228647 11 6 0 -5.390444 -0.034672 -3.365666 12 6 0 -5.163542 -0.036660 -1.980596 13 6 0 -3.873990 -0.023531 -1.478477 14 1 0 -3.714979 -0.027931 -0.409340 15 1 0 -6.007487 -0.044672 -1.300136 16 7 0 -6.683936 0.008300 -3.872094 17 1 0 -7.410549 -0.332585 -3.260343 18 1 0 -6.797214 -0.311755 -4.822421 19 1 0 -4.440744 -0.002327 -5.301309 20 1 0 -2.144997 0.013983 -4.384701 21 8 0 -0.393664 0.018405 -2.573233 22 1 0 0.592692 -0.863828 -0.334251 23 1 0 0.576083 0.895826 -0.329943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514089 0.000000 3 H 2.143689 1.091978 0.000000 4 H 2.161125 1.091235 1.769370 0.000000 5 H 2.161193 1.091252 1.769353 1.770802 0.000000 6 O 1.441134 2.388924 3.340024 2.655485 2.655313 7 C 2.371072 3.649022 4.487802 3.938612 3.940479 8 C 3.688463 4.736876 5.698741 4.847051 4.848590 9 C 4.839892 6.031296 6.935006 6.177142 6.179662 10 C 6.083530 7.156244 8.120767 7.210589 7.212175 11 C 6.420469 7.250580 8.291844 7.182117 7.181339 12 C 5.594341 6.205895 7.281486 6.065213 6.064108 13 C 4.210425 4.869960 5.933302 4.795755 4.795292 14 H 3.795683 4.147639 5.237211 3.987916 3.985938 15 H 6.207604 6.595984 7.687546 6.356157 6.355502 16 N 7.789824 8.559800 9.616862 8.436416 8.446996 17 H 8.167658 8.791254 9.869964 8.635397 8.577326 18 H 8.405758 9.278309 10.313675 9.225378 9.173227 19 H 6.978480 8.130554 9.061046 8.213566 8.216940 20 H 4.938155 6.287918 7.080918 6.533558 6.537121 21 O 2.648101 4.133580 4.752861 4.563516 4.565838 22 H 1.091496 2.171654 2.507065 3.078308 2.521989 23 H 1.091441 2.171709 2.507320 2.521843 3.078381 6 7 8 9 10 6 O 0.000000 7 C 1.355297 0.000000 8 C 2.360213 1.476316 0.000000 9 C 3.643972 2.472002 1.400028 0.000000 10 C 4.783134 3.754928 2.422940 1.382617 0.000000 11 C 5.006996 4.292318 2.816840 2.418509 1.403775 12 C 4.153475 3.793743 2.422520 2.777255 2.414294 13 C 2.769623 2.530661 1.401208 2.405986 2.780510 14 H 2.435912 2.754543 2.149123 3.386774 3.861415 15 H 4.792965 4.669104 3.402217 3.861368 3.398439 16 N 6.366050 5.681120 4.205812 3.688933 2.426883 17 H 6.728352 6.208565 4.744700 4.448632 3.289144 18 H 7.011581 6.190680 4.743480 3.968235 2.600160 19 H 5.743333 4.612730 3.402642 2.140991 1.084179 20 H 3.974540 2.642838 2.139118 1.082084 2.144336 21 O 2.250474 1.212325 2.385831 2.845564 4.227533 22 H 2.069920 2.633727 4.005677 5.009905 6.298232 23 H 2.069877 2.630693 4.003494 5.006511 6.296089 11 12 13 14 15 11 C 0.000000 12 C 1.403534 0.000000 13 C 2.421000 1.383922 0.000000 14 H 3.398101 2.137113 1.080905 0.000000 15 H 2.155749 1.084128 2.141042 2.459550 0.000000 16 N 1.389761 2.427217 3.691370 4.561434 2.659954 17 H 2.044668 2.602761 3.972129 4.677420 2.427733 18 H 2.043994 3.289458 4.450874 5.390363 3.619599 19 H 2.156314 3.398639 3.864674 4.945578 4.297192 20 H 3.402018 3.859261 3.381858 4.274353 4.943360 21 O 5.059503 4.806868 3.648687 3.964304 5.756714 22 H 6.758320 6.043913 4.686854 4.388666 6.720588 23 H 6.758763 6.044623 4.686949 4.390084 6.720803 16 17 18 19 20 16 N 0.000000 17 H 1.009162 0.000000 18 H 1.009153 1.678304 0.000000 19 H 2.659827 3.618612 2.424465 0.000000 20 H 4.567796 5.395398 4.684104 2.472021 0.000000 21 O 6.422979 7.059177 6.795094 4.880746 2.519643 22 H 8.137951 8.537921 8.663669 7.123856 4.967055 23 H 8.126648 8.595494 8.718149 7.119670 4.962155 21 22 23 21 O 0.000000 22 H 2.600822 0.000000 23 H 2.596657 1.759737 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.455658 0.017494 0.005411 2 6 0 -4.232471 -1.282121 0.000151 3 1 0 -5.303487 -1.069209 0.003080 4 1 0 -4.003271 -1.872273 -0.888658 5 1 0 -4.000275 -1.881330 0.882117 6 8 0 -2.051566 -0.307127 0.001717 7 6 0 -1.199561 0.746874 0.001255 8 6 0 0.218879 0.337589 -0.003299 9 6 0 1.201486 1.334867 -0.004441 10 6 0 2.545962 1.012360 -0.006029 11 6 0 2.955373 -0.330385 -0.003975 12 6 0 1.973212 -1.333012 -0.006814 13 6 0 0.629430 -1.002123 -0.005379 14 1 0 -0.115478 -1.785365 -0.004923 15 1 0 2.272323 -2.375036 -0.014083 16 7 0 4.304419 -0.659318 -0.061535 17 1 0 4.549650 -1.581806 0.266010 18 1 0 4.946112 0.048993 0.262371 19 1 0 3.291422 1.799565 -0.012455 20 1 0 0.886130 2.369977 -0.002966 21 8 0 -1.588353 1.895156 0.005954 22 1 0 -3.676022 0.619719 0.888661 23 1 0 -3.678598 0.628520 -0.871052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6103208 0.4401119 0.3784920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.8515920369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.33D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000042 0.000000 -0.000296 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980850182 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001813714 0.000006111 0.000801184 2 6 -0.000264429 -0.000001459 -0.000589520 3 1 0.000210992 0.000002911 0.000125701 4 1 -0.000114176 0.000209959 0.000146067 5 1 -0.000109790 -0.000213696 0.000145801 6 8 -0.002163573 0.000065085 -0.000619119 7 6 0.003086939 -0.000196428 0.001606269 8 6 -0.003667641 0.000024854 -0.001170961 9 6 -0.000335133 -0.000024032 0.000832853 10 6 0.000374912 -0.000057681 0.001276108 11 6 -0.000156679 0.000523584 0.000048353 12 6 0.000991655 -0.000058230 -0.000814993 13 6 0.001237970 0.000011095 -0.001323294 14 1 -0.000007321 -0.000001393 0.000468423 15 1 -0.000306261 -0.000055328 0.000092809 16 7 0.000757429 -0.000761469 0.000348335 17 1 -0.000009200 0.000255811 0.000055862 18 1 0.000008111 0.000234902 -0.000065556 19 1 -0.000130172 -0.000052567 -0.000230388 20 1 0.000207966 0.000006529 -0.000197204 21 8 -0.001040753 0.000077737 -0.000766408 22 1 -0.000192744 -0.000189214 -0.000090879 23 1 -0.000191816 0.000192919 -0.000079443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667641 RMS 0.000835293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958144 RMS 0.000436555 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-04 DEPred=-2.14D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 9.7033D-01 1.3144D-01 Trust test= 1.04D+00 RLast= 4.38D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.01490 0.01985 0.02027 0.02392 Eigenvalues --- 0.02547 0.02560 0.02738 0.02813 0.02828 Eigenvalues --- 0.02829 0.02834 0.02838 0.02841 0.02842 Eigenvalues --- 0.03945 0.05233 0.05430 0.05478 0.05651 Eigenvalues --- 0.11189 0.13666 0.15570 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16027 0.21838 0.22041 0.22947 0.23485 Eigenvalues --- 0.24407 0.24947 0.24991 0.26333 0.28376 Eigenvalues --- 0.29731 0.31759 0.31936 0.32105 0.32113 Eigenvalues --- 0.32591 0.33222 0.33246 0.33269 0.33575 Eigenvalues --- 0.37988 0.44422 0.44464 0.46376 0.49811 Eigenvalues --- 0.50254 0.50364 0.51594 0.56115 0.56467 Eigenvalues --- 0.56605 0.60434 0.99645 RFO step: Lambda=-6.36888366D-05 EMin= 3.14102390D-03 Quartic linear search produced a step of 0.04373. Iteration 1 RMS(Cart)= 0.00548294 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86121 -0.00015 -0.00008 -0.00096 -0.00104 2.86018 R2 2.72335 0.00124 0.00040 0.00410 0.00450 2.72784 R3 2.06263 0.00009 0.00020 0.00051 0.00070 2.06333 R4 2.06252 0.00009 0.00020 0.00052 0.00072 2.06325 R5 2.06354 0.00024 0.00015 0.00093 0.00108 2.06462 R6 2.06214 0.00027 0.00012 0.00095 0.00108 2.06321 R7 2.06217 0.00027 0.00012 0.00096 0.00108 2.06325 R8 2.56114 -0.00023 -0.00021 -0.00114 -0.00135 2.55979 R9 2.78983 0.00120 0.00075 0.00529 0.00604 2.79587 R10 2.29096 -0.00039 -0.00026 -0.00096 -0.00121 2.28975 R11 2.64567 -0.00121 0.00003 -0.00166 -0.00162 2.64405 R12 2.64790 -0.00196 -0.00009 -0.00333 -0.00342 2.64448 R13 2.61277 -0.00090 -0.00004 -0.00130 -0.00134 2.61142 R14 2.04484 0.00029 0.00012 0.00094 0.00106 2.04590 R15 2.65275 -0.00076 0.00001 -0.00072 -0.00072 2.65204 R16 2.04880 0.00025 0.00010 0.00083 0.00092 2.04973 R17 2.65230 -0.00094 0.00002 -0.00109 -0.00107 2.65122 R18 2.62627 -0.00084 -0.00012 -0.00188 -0.00201 2.62426 R19 2.61523 -0.00079 -0.00005 -0.00115 -0.00121 2.61403 R20 2.04870 0.00030 0.00011 0.00103 0.00114 2.04985 R21 2.04261 0.00046 0.00014 0.00158 0.00172 2.04433 R22 1.90704 -0.00005 0.00002 -0.00016 -0.00013 1.90691 R23 1.90702 -0.00001 0.00002 -0.00009 -0.00007 1.90695 A1 1.88232 -0.00031 0.00000 -0.00236 -0.00236 1.87997 A2 1.95284 0.00014 0.00010 0.00171 0.00180 1.95464 A3 1.95298 0.00013 0.00010 0.00165 0.00174 1.95472 A4 1.89976 -0.00002 -0.00020 -0.00197 -0.00218 1.89758 A5 1.89976 -0.00002 -0.00020 -0.00192 -0.00212 1.89764 A6 1.87517 0.00007 0.00019 0.00269 0.00287 1.87804 A7 1.91329 0.00001 0.00007 -0.00005 0.00001 1.91330 A8 1.93829 0.00007 -0.00006 0.00037 0.00031 1.93860 A9 1.93836 0.00007 -0.00006 0.00038 0.00032 1.93868 A10 1.88982 -0.00005 0.00000 -0.00037 -0.00037 1.88945 A11 1.88977 -0.00005 0.00000 -0.00036 -0.00036 1.88941 A12 1.89298 -0.00005 0.00005 0.00000 0.00005 1.89303 A13 2.02340 0.00029 -0.00014 0.00061 0.00048 2.02388 A14 1.96969 -0.00096 0.00054 -0.00362 -0.00308 1.96661 A15 2.13530 0.00189 -0.00066 0.00641 0.00575 2.14105 A16 2.17819 -0.00093 0.00012 -0.00278 -0.00267 2.17552 A17 2.06787 0.00009 -0.00016 0.00010 -0.00006 2.06781 A18 2.14907 -0.00078 0.00012 -0.00262 -0.00250 2.14657 A19 2.06624 0.00069 0.00004 0.00252 0.00256 2.06880 A20 2.11336 -0.00038 0.00004 -0.00154 -0.00149 2.11186 A21 2.06788 0.00022 -0.00013 0.00038 0.00025 2.06812 A22 2.10195 0.00016 0.00009 0.00116 0.00125 2.10319 A23 2.10217 -0.00000 -0.00010 0.00009 -0.00001 2.10216 A24 2.09353 0.00010 0.00016 0.00088 0.00104 2.09457 A25 2.08747 -0.00010 -0.00006 -0.00096 -0.00102 2.08645 A26 2.07055 -0.00009 0.00004 -0.00000 0.00003 2.07058 A27 2.10533 0.00012 0.00004 0.00050 0.00054 2.10586 A28 2.10612 -0.00002 -0.00005 -0.00032 -0.00038 2.10574 A29 2.10444 0.00002 0.00003 0.00019 0.00022 2.10467 A30 2.08698 -0.00013 -0.00009 -0.00113 -0.00123 2.08575 A31 2.09176 0.00012 0.00006 0.00094 0.00100 2.09276 A32 2.10959 -0.00024 -0.00005 -0.00125 -0.00130 2.10829 A33 2.08391 0.00020 0.00002 0.00089 0.00091 2.08482 A34 2.08968 0.00004 0.00003 0.00036 0.00039 2.09007 A35 2.02506 0.00009 0.00016 0.00271 0.00285 2.02791 A36 2.02398 0.00012 0.00012 0.00279 0.00289 2.02687 A37 1.96374 0.00008 0.00017 0.00305 0.00319 1.96693 D1 3.14132 -0.00000 0.00002 0.00020 0.00021 3.14153 D2 -1.05432 -0.00001 0.00003 -0.00007 -0.00004 -1.05436 D3 1.05378 0.00001 0.00001 0.00044 0.00045 1.05423 D4 1.05252 0.00014 0.00021 0.00313 0.00334 1.05586 D5 3.14007 0.00013 0.00022 0.00286 0.00309 -3.14003 D6 -1.03502 0.00015 0.00020 0.00337 0.00358 -1.03144 D7 -1.05299 -0.00014 -0.00017 -0.00270 -0.00288 -1.05586 D8 1.03456 -0.00015 -0.00016 -0.00297 -0.00313 1.03143 D9 -3.14053 -0.00013 -0.00018 -0.00246 -0.00264 3.14002 D10 3.13798 0.00000 0.00002 0.00051 0.00053 3.13851 D11 -1.02312 -0.00002 0.00002 0.00000 0.00003 -1.02309 D12 1.01573 0.00004 0.00002 0.00105 0.00107 1.01681 D13 -3.14107 0.00005 -0.00005 0.00220 0.00216 -3.13891 D14 0.00212 -0.00005 0.00005 -0.00225 -0.00221 -0.00009 D15 3.14141 -0.00005 0.00008 -0.00216 -0.00208 3.13933 D16 -0.00117 -0.00006 0.00000 -0.00274 -0.00274 -0.00391 D17 -0.00183 0.00006 -0.00002 0.00243 0.00241 0.00058 D18 3.13878 0.00005 -0.00010 0.00185 0.00175 3.14052 D19 3.13938 0.00001 0.00007 0.00042 0.00049 3.13986 D20 -0.00107 0.00001 0.00002 0.00046 0.00048 -0.00060 D21 -0.00128 0.00002 0.00014 0.00098 0.00112 -0.00016 D22 3.14146 0.00002 0.00010 0.00101 0.00111 -3.14062 D23 -3.13920 -0.00001 -0.00006 -0.00032 -0.00038 -3.13958 D24 0.00139 -0.00001 -0.00002 -0.00046 -0.00048 0.00092 D25 0.00141 -0.00001 -0.00014 -0.00090 -0.00105 0.00036 D26 -3.14118 -0.00002 -0.00010 -0.00105 -0.00114 3.14086 D27 -0.00211 0.00001 0.00007 0.00070 0.00077 -0.00134 D28 3.13567 0.00003 0.00009 0.00124 0.00134 3.13701 D29 3.13832 0.00001 0.00012 0.00066 0.00078 3.13910 D30 -0.00708 0.00002 0.00014 0.00121 0.00135 -0.00574 D31 0.00530 -0.00005 -0.00029 -0.00242 -0.00271 0.00259 D32 3.09477 0.00003 0.00019 0.00147 0.00166 3.09643 D33 -3.13250 -0.00006 -0.00031 -0.00297 -0.00328 -3.13578 D34 -0.04303 0.00002 0.00017 0.00091 0.00109 -0.04194 D35 -0.00517 0.00005 0.00029 0.00249 0.00278 -0.00239 D36 3.13226 0.00006 0.00030 0.00294 0.00324 3.13550 D37 -3.09462 -0.00003 -0.00019 -0.00142 -0.00161 -3.09623 D38 0.04281 -0.00002 -0.00018 -0.00097 -0.00115 0.04166 D39 2.77614 0.00016 0.00008 0.00421 0.00430 2.78045 D40 0.41334 -0.00022 -0.00052 -0.00730 -0.00783 0.40551 D41 -0.41863 0.00024 0.00058 0.00818 0.00877 -0.40986 D42 -2.78144 -0.00014 -0.00003 -0.00333 -0.00336 -2.78481 D43 0.00185 -0.00002 -0.00008 -0.00084 -0.00092 0.00093 D44 -3.13874 -0.00001 -0.00012 -0.00070 -0.00082 -3.13956 D45 -3.13557 -0.00003 -0.00009 -0.00128 -0.00137 -3.13694 D46 0.00703 -0.00002 -0.00013 -0.00114 -0.00128 0.00575 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.018876 0.001800 NO RMS Displacement 0.005489 0.001200 NO Predicted change in Energy=-3.224930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055600 0.010978 0.037609 2 6 0 -0.064316 0.006763 1.546385 3 1 0 0.932407 0.016669 1.993723 4 1 0 -0.606499 0.886160 1.899567 5 1 0 -0.587353 -0.885492 1.896227 6 8 0 -1.280267 -0.002484 -0.509206 7 6 0 -1.367748 0.002925 -1.860952 8 6 0 -2.766795 -0.007948 -2.342096 9 6 0 -2.997768 -0.000971 -3.722053 10 6 0 -4.283441 -0.012579 -4.228583 11 6 0 -5.388384 -0.033323 -3.363602 12 6 0 -5.158777 -0.038773 -1.979562 13 6 0 -3.868921 -0.026823 -1.479958 14 1 0 -3.707444 -0.033128 -0.410281 15 1 0 -6.002648 -0.048993 -1.298077 16 7 0 -6.682166 0.008882 -3.866430 17 1 0 -7.409581 -0.327001 -3.252986 18 1 0 -6.799564 -0.305316 -4.818171 19 1 0 -4.444024 -0.002628 -5.301253 20 1 0 -2.144647 0.012704 -4.388476 21 8 0 -0.392245 0.018193 -2.579519 22 1 0 0.594516 -0.863664 -0.332188 23 1 0 0.575438 0.898426 -0.328837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513540 0.000000 3 H 2.143643 1.092550 0.000000 4 H 2.161297 1.091805 1.770060 0.000000 5 H 2.161367 1.091822 1.770048 1.771759 0.000000 6 O 1.443513 2.388321 3.340801 2.654400 2.654419 7 C 2.372872 3.648136 4.488811 3.937145 3.938870 8 C 3.691784 4.735387 5.699476 4.843347 4.845970 9 C 4.843372 6.030061 6.936619 6.173149 6.177179 10 C 6.085083 7.152039 8.119300 7.202907 7.206688 11 C 6.419281 7.242602 8.285882 7.170274 7.172300 12 C 5.591171 6.195798 7.272730 6.051973 6.052817 13 C 4.207887 4.861575 5.926307 4.785199 4.785878 14 H 3.789862 4.135519 5.225891 3.974462 3.972590 15 H 6.204033 6.584669 7.676930 6.341756 6.342612 16 N 7.787106 8.549533 9.608495 8.421999 8.435334 17 H 8.165242 8.780563 9.860772 8.619889 8.565576 18 H 8.406659 9.271922 10.309653 9.214210 9.165768 19 H 6.982138 8.128473 9.062177 8.207822 8.213225 20 H 4.942805 6.288910 7.085248 6.532098 6.536773 21 O 2.655180 4.138932 4.761224 4.567437 4.570232 22 H 1.091869 2.172726 2.509784 3.079780 2.522523 23 H 1.091823 2.172742 2.509822 2.522480 3.079831 6 7 8 9 10 6 O 0.000000 7 C 1.354585 0.000000 8 C 2.359932 1.479510 0.000000 9 C 3.643102 2.474000 1.399171 0.000000 10 C 4.780473 3.755954 2.420552 1.381906 0.000000 11 C 5.002515 4.292411 2.813690 2.417557 1.403397 12 C 4.148024 3.793114 2.419496 2.776268 2.413503 13 C 2.764794 2.530200 1.399400 2.405528 2.779743 14 H 2.429385 2.753167 2.148805 3.387109 3.861558 15 H 4.788044 4.669243 3.400354 3.860994 3.397774 16 N 6.360157 5.680230 4.201667 3.687239 2.426004 17 H 6.723253 6.208894 4.742044 4.448642 3.289894 18 H 7.008675 6.192317 4.741582 3.968344 2.600804 19 H 5.742218 4.615103 3.401431 2.141386 1.084668 20 H 3.974433 2.644247 2.138963 1.082645 2.144911 21 O 2.252822 1.211683 2.386533 2.845083 4.226318 22 H 2.070695 2.634118 4.008789 5.013973 6.300850 23 H 2.070703 2.631591 4.005652 5.009055 6.296560 11 12 13 14 15 11 C 0.000000 12 C 1.402967 0.000000 13 C 2.420108 1.383284 0.000000 14 H 3.398186 2.137532 1.081815 0.000000 15 H 2.154984 1.084732 2.141579 2.460975 0.000000 16 N 1.388700 2.425542 3.689291 4.560230 2.657354 17 H 2.045414 2.602076 3.971146 4.676874 2.424544 18 H 2.044793 3.289518 4.450830 5.391177 3.618264 19 H 2.155748 3.397912 3.864404 4.946219 4.296146 20 H 3.402104 3.858820 3.381443 4.274397 4.943535 21 O 5.057553 4.804479 3.646689 3.962167 5.755278 22 H 6.758257 6.041082 4.684011 4.382094 6.717083 23 H 6.756118 6.040237 4.683321 4.383777 6.716267 16 17 18 19 20 16 N 0.000000 17 H 1.009091 0.000000 18 H 1.009115 1.679999 0.000000 19 H 2.658595 3.618721 2.423542 0.000000 20 H 4.567452 5.396690 4.685512 2.473971 0.000000 21 O 6.420228 7.058025 6.794848 4.881104 2.518584 22 H 8.136480 8.537250 8.666500 7.128806 4.972374 23 H 8.122725 8.591440 8.717441 7.122627 4.966290 21 22 23 21 O 0.000000 22 H 2.608039 0.000000 23 H 2.603227 1.762197 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457006 0.016064 0.004039 2 6 0 -4.226498 -1.287259 -0.001907 3 1 0 -5.299216 -1.080039 -0.000900 4 1 0 -3.992889 -1.877027 -0.890523 5 1 0 -3.992847 -1.885236 0.881217 6 8 0 -2.049608 -0.304808 0.002575 7 6 0 -1.200759 0.750821 0.003641 8 6 0 0.220541 0.339930 -0.001635 9 6 0 1.202988 1.336158 -0.003914 10 6 0 2.546144 1.011211 -0.006782 11 6 0 2.952826 -0.331969 -0.005843 12 6 0 1.969136 -1.332303 -0.005133 13 6 0 0.626540 -0.999280 -0.002511 14 1 0 -0.120633 -1.781617 -0.000084 15 1 0 2.267679 -2.375131 -0.010155 16 7 0 4.300066 -0.663940 -0.062648 17 1 0 4.545000 -1.588183 0.259913 18 1 0 4.945853 0.043286 0.255322 19 1 0 3.294277 1.796555 -0.012824 20 1 0 0.888190 2.372025 -0.002306 21 8 0 -1.585702 1.899730 0.005602 22 1 0 -3.678424 0.617606 0.887951 23 1 0 -3.678453 0.625726 -0.874227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6025704 0.4408081 0.3788434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9530389034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.33D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000006 0.000098 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -554.980887333 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672571 -0.000009580 -0.000022000 2 6 0.000013323 -0.000006096 0.000012788 3 1 -0.000105861 0.000000077 0.000016453 4 1 0.000061061 -0.000095424 -0.000020372 5 1 0.000058585 0.000097170 -0.000016811 6 8 -0.000534819 -0.000105252 -0.000364935 7 6 0.000085734 0.000407188 0.000678369 8 6 -0.000717332 -0.000136031 -0.000433429 9 6 0.000202280 0.000003554 0.000427268 10 6 -0.000037305 0.000036882 0.000309677 11 6 -0.000155128 0.000016923 0.000115351 12 6 -0.000031319 0.000034018 -0.000305867 13 6 0.000623737 0.000012461 -0.000123352 14 1 -0.000092796 -0.000011930 -0.000191799 15 1 0.000040265 -0.000003355 -0.000058692 16 7 0.000196282 -0.000434823 -0.000000045 17 1 0.000095611 0.000185756 -0.000033919 18 1 0.000014612 0.000177628 0.000085108 19 1 0.000005351 -0.000002945 0.000045569 20 1 -0.000124961 -0.000011120 0.000012634 21 8 0.000021191 -0.000158836 -0.000301448 22 1 -0.000140665 0.000166483 0.000087103 23 1 -0.000150416 -0.000162747 0.000082349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717332 RMS 0.000232915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583558 RMS 0.000134751 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.72D-05 DEPred=-3.22D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 9.7033D-01 6.9969D-02 Trust test= 1.15D+00 RLast= 2.33D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00314 0.01489 0.01984 0.02027 0.02371 Eigenvalues --- 0.02560 0.02643 0.02738 0.02807 0.02829 Eigenvalues --- 0.02831 0.02837 0.02838 0.02842 0.02843 Eigenvalues --- 0.03484 0.05251 0.05432 0.05478 0.05650 Eigenvalues --- 0.11218 0.13655 0.15700 0.15828 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16015 Eigenvalues --- 0.16033 0.21966 0.22038 0.22546 0.23581 Eigenvalues --- 0.24396 0.24656 0.25017 0.26121 0.28294 Eigenvalues --- 0.29818 0.31759 0.31797 0.32113 0.32141 Eigenvalues --- 0.32437 0.33221 0.33247 0.33291 0.34530 Eigenvalues --- 0.37707 0.44423 0.44567 0.46601 0.49796 Eigenvalues --- 0.50294 0.50647 0.51879 0.54153 0.56180 Eigenvalues --- 0.56477 0.57540 1.00749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.07896963D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25961 -0.25961 Iteration 1 RMS(Cart)= 0.00294627 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86018 -0.00001 -0.00027 -0.00003 -0.00030 2.85987 R2 2.72784 0.00043 0.00117 0.00099 0.00215 2.73000 R3 2.06333 -0.00023 0.00018 -0.00082 -0.00064 2.06269 R4 2.06325 -0.00023 0.00019 -0.00082 -0.00063 2.06261 R5 2.06462 -0.00009 0.00028 -0.00038 -0.00009 2.06453 R6 2.06321 -0.00011 0.00028 -0.00049 -0.00021 2.06301 R7 2.06325 -0.00011 0.00028 -0.00048 -0.00020 2.06304 R8 2.55979 -0.00023 -0.00035 -0.00060 -0.00094 2.55885 R9 2.79587 0.00003 0.00157 0.00023 0.00180 2.79767 R10 2.28975 0.00019 -0.00031 0.00018 -0.00013 2.28962 R11 2.64405 -0.00058 -0.00042 -0.00089 -0.00131 2.64274 R12 2.64448 -0.00058 -0.00089 -0.00076 -0.00165 2.64284 R13 2.61142 -0.00017 -0.00035 -0.00012 -0.00047 2.61095 R14 2.04590 -0.00011 0.00028 -0.00046 -0.00018 2.04572 R15 2.65204 -0.00028 -0.00019 -0.00033 -0.00052 2.65152 R16 2.04973 -0.00005 0.00024 -0.00022 0.00002 2.04974 R17 2.65122 -0.00040 -0.00028 -0.00053 -0.00081 2.65041 R18 2.62426 -0.00031 -0.00052 -0.00054 -0.00106 2.62320 R19 2.61403 -0.00001 -0.00031 0.00019 -0.00012 2.61391 R20 2.04985 -0.00007 0.00030 -0.00031 -0.00002 2.04983 R21 2.04433 -0.00020 0.00045 -0.00085 -0.00040 2.04393 R22 1.90691 -0.00015 -0.00003 -0.00039 -0.00042 1.90648 R23 1.90695 -0.00014 -0.00002 -0.00036 -0.00038 1.90657 A1 1.87997 0.00002 -0.00061 0.00025 -0.00036 1.87961 A2 1.95464 -0.00001 0.00047 -0.00011 0.00036 1.95500 A3 1.95472 -0.00000 0.00045 -0.00009 0.00036 1.95508 A4 1.89758 -0.00001 -0.00056 -0.00002 -0.00058 1.89700 A5 1.89764 -0.00002 -0.00055 -0.00024 -0.00079 1.89685 A6 1.87804 0.00003 0.00074 0.00020 0.00094 1.87898 A7 1.91330 0.00008 0.00000 0.00063 0.00063 1.91394 A8 1.93860 0.00001 0.00008 -0.00007 0.00001 1.93861 A9 1.93868 0.00001 0.00008 -0.00001 0.00007 1.93875 A10 1.88945 -0.00004 -0.00010 -0.00021 -0.00031 1.88914 A11 1.88941 -0.00004 -0.00009 -0.00020 -0.00029 1.88912 A12 1.89303 -0.00002 0.00001 -0.00015 -0.00014 1.89289 A13 2.02388 -0.00010 0.00012 -0.00072 -0.00059 2.02329 A14 1.96661 0.00005 -0.00080 0.00089 0.00008 1.96669 A15 2.14105 0.00024 0.00149 -0.00019 0.00129 2.14234 A16 2.17552 -0.00029 -0.00069 -0.00068 -0.00138 2.17413 A17 2.06781 -0.00002 -0.00002 -0.00014 -0.00015 2.06766 A18 2.14657 -0.00010 -0.00065 0.00005 -0.00059 2.14598 A19 2.06880 0.00012 0.00066 0.00008 0.00075 2.06955 A20 2.11186 -0.00007 -0.00039 -0.00019 -0.00058 2.11129 A21 2.06812 0.00010 0.00006 0.00050 0.00056 2.06869 A22 2.10319 -0.00004 0.00032 -0.00031 0.00001 2.10321 A23 2.10216 0.00008 -0.00000 0.00041 0.00040 2.10257 A24 2.09457 -0.00004 0.00027 -0.00022 0.00005 2.09462 A25 2.08645 -0.00004 -0.00027 -0.00019 -0.00045 2.08600 A26 2.07058 -0.00011 0.00001 -0.00040 -0.00039 2.07019 A27 2.10586 -0.00000 0.00014 -0.00010 0.00004 2.10591 A28 2.10574 0.00011 -0.00010 0.00045 0.00035 2.10609 A29 2.10467 -0.00002 0.00006 -0.00002 0.00004 2.10471 A30 2.08575 -0.00001 -0.00032 -0.00009 -0.00041 2.08534 A31 2.09276 0.00003 0.00026 0.00011 0.00037 2.09313 A32 2.10829 -0.00001 -0.00034 0.00011 -0.00022 2.10807 A33 2.08482 0.00007 0.00024 0.00033 0.00057 2.08539 A34 2.09007 -0.00006 0.00010 -0.00045 -0.00034 2.08973 A35 2.02791 0.00003 0.00074 0.00103 0.00176 2.02966 A36 2.02687 0.00008 0.00075 0.00139 0.00213 2.02899 A37 1.96693 0.00005 0.00083 0.00147 0.00228 1.96920 D1 3.14153 0.00001 0.00006 0.00016 0.00022 -3.14143 D2 -1.05436 0.00001 -0.00001 0.00026 0.00025 -1.05410 D3 1.05423 -0.00000 0.00012 0.00001 0.00013 1.05436 D4 1.05586 0.00001 0.00087 0.00009 0.00096 1.05681 D5 -3.14003 0.00001 0.00080 0.00019 0.00099 -3.13904 D6 -1.03144 0.00001 0.00093 -0.00006 0.00087 -1.03057 D7 -1.05586 -0.00001 -0.00075 -0.00003 -0.00077 -1.05664 D8 1.03143 -0.00001 -0.00081 0.00007 -0.00074 1.03069 D9 3.14002 -0.00002 -0.00068 -0.00018 -0.00086 3.13916 D10 3.13851 0.00001 0.00014 0.00034 0.00047 3.13899 D11 -1.02309 -0.00000 0.00001 0.00034 0.00035 -1.02274 D12 1.01681 0.00001 0.00028 0.00043 0.00071 1.01752 D13 -3.13891 -0.00010 0.00056 -0.00531 -0.00475 3.13953 D14 -0.00009 0.00010 -0.00057 0.00503 0.00446 0.00437 D15 3.13933 0.00010 -0.00054 0.00503 0.00449 -3.13936 D16 -0.00391 0.00010 -0.00071 0.00524 0.00453 0.00062 D17 0.00058 -0.00011 0.00063 -0.00555 -0.00492 -0.00434 D18 3.14052 -0.00010 0.00045 -0.00534 -0.00488 3.13564 D19 3.13986 0.00001 0.00013 0.00029 0.00041 3.14027 D20 -0.00060 0.00001 0.00012 0.00024 0.00037 -0.00023 D21 -0.00016 0.00000 0.00029 0.00008 0.00038 0.00022 D22 -3.14062 0.00000 0.00029 0.00004 0.00033 -3.14029 D23 -3.13958 -0.00001 -0.00010 -0.00028 -0.00038 -3.13996 D24 0.00092 -0.00001 -0.00012 -0.00030 -0.00043 0.00049 D25 0.00036 -0.00000 -0.00027 -0.00007 -0.00035 0.00002 D26 3.14086 -0.00000 -0.00030 -0.00009 -0.00039 3.14047 D27 -0.00134 -0.00001 0.00020 -0.00031 -0.00010 -0.00145 D28 3.13701 -0.00000 0.00035 -0.00019 0.00016 3.13717 D29 3.13910 -0.00001 0.00020 -0.00026 -0.00006 3.13904 D30 -0.00574 -0.00000 0.00035 -0.00014 0.00021 -0.00553 D31 0.00259 0.00001 -0.00070 0.00050 -0.00020 0.00239 D32 3.09643 -0.00001 0.00043 -0.00055 -0.00012 3.09631 D33 -3.13578 0.00000 -0.00085 0.00039 -0.00047 -3.13624 D34 -0.04194 -0.00001 0.00028 -0.00067 -0.00038 -0.04232 D35 -0.00239 -0.00001 0.00072 -0.00049 0.00023 -0.00216 D36 3.13550 -0.00000 0.00084 -0.00036 0.00048 3.13599 D37 -3.09623 0.00001 -0.00042 0.00058 0.00016 -3.09607 D38 0.04166 0.00001 -0.00030 0.00071 0.00041 0.04207 D39 2.78045 0.00012 0.00112 0.00341 0.00454 2.78498 D40 0.40551 -0.00009 -0.00203 -0.00197 -0.00401 0.40149 D41 -0.40986 0.00010 0.00228 0.00232 0.00460 -0.40526 D42 -2.78481 -0.00012 -0.00087 -0.00307 -0.00395 -2.78876 D43 0.00093 0.00001 -0.00024 0.00028 0.00004 0.00098 D44 -3.13956 0.00001 -0.00021 0.00030 0.00009 -3.13947 D45 -3.13694 0.00000 -0.00036 0.00015 -0.00021 -3.13715 D46 0.00575 0.00000 -0.00033 0.00017 -0.00017 0.00559 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.012124 0.001800 NO RMS Displacement 0.002945 0.001200 NO Predicted change in Energy=-5.401645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056297 0.011410 0.037787 2 6 0 -0.063645 0.004061 1.546387 3 1 0 0.932753 0.011534 1.994373 4 1 0 -0.604533 0.883356 1.901463 5 1 0 -0.588004 -0.888044 1.894290 6 8 0 -1.280831 0.001374 -0.509029 7 6 0 -1.367924 0.009341 -1.860287 8 6 0 -2.767665 -0.004580 -2.342264 9 6 0 -2.997779 -0.000917 -3.721674 10 6 0 -4.283223 -0.014973 -4.228044 11 6 0 -5.388250 -0.035038 -3.363597 12 6 0 -5.158677 -0.037529 -1.979979 13 6 0 -3.868905 -0.023104 -1.480401 14 1 0 -3.707840 -0.027229 -0.410865 15 1 0 -6.002790 -0.047650 -1.298807 16 7 0 -6.681384 0.004846 -3.866730 17 1 0 -7.410187 -0.326293 -3.252721 18 1 0 -6.799674 -0.307562 -4.818737 19 1 0 -4.443901 -0.007737 -5.300730 20 1 0 -2.144759 0.012183 -4.388082 21 8 0 -0.393158 0.019531 -2.579825 22 1 0 0.592906 -0.863285 -0.334234 23 1 0 0.576545 0.898884 -0.327013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513379 0.000000 3 H 2.143923 1.092500 0.000000 4 H 2.161082 1.091696 1.769733 0.000000 5 H 2.161191 1.091714 1.769734 1.771492 0.000000 6 O 1.444652 2.388783 3.341718 2.654382 2.654622 7 C 2.372992 3.647821 4.489044 3.936677 3.938327 8 C 3.693191 4.736392 5.700857 4.845285 4.845598 9 C 4.843663 6.030061 6.937033 6.174887 6.175197 10 C 6.085182 7.151871 8.119457 7.204902 7.204157 11 C 6.419865 7.242990 8.286441 7.172744 7.170451 12 C 5.591934 6.196478 7.273472 6.054242 6.051809 13 C 4.208717 4.862323 5.927156 4.786940 4.785496 14 H 3.790977 4.136662 5.227024 3.975744 3.973426 15 H 6.205039 6.585686 7.677910 6.344264 6.342085 16 N 7.787274 8.549638 9.608728 8.424485 8.433024 17 H 8.166387 8.781359 9.861581 8.622401 8.564431 18 H 8.407848 9.272864 10.310709 9.217329 9.164417 19 H 6.982256 8.128333 9.062411 8.210138 8.210432 20 H 4.942971 6.288802 7.085676 6.533729 6.534684 21 O 2.655931 4.139378 4.762499 4.568678 4.569395 22 H 1.091531 2.172576 2.510620 3.079441 2.522198 23 H 1.091488 2.172598 2.510599 2.522160 3.079525 6 7 8 9 10 6 O 0.000000 7 C 1.354085 0.000000 8 C 2.360394 1.480463 0.000000 9 C 3.642664 2.474125 1.398477 0.000000 10 C 4.779717 3.755774 2.419337 1.381657 0.000000 11 C 5.002077 4.292428 2.812742 2.417382 1.403124 12 C 4.147637 3.792932 2.418527 2.775666 2.412618 13 C 2.764469 2.529876 1.398528 2.404716 2.778717 14 H 2.429162 2.752702 2.148195 3.386198 3.860320 15 H 4.787803 4.669100 3.399514 3.860384 3.396824 16 N 6.359256 5.679674 4.200153 3.686465 2.425308 17 H 6.723408 6.209708 4.741882 4.449173 3.290302 18 H 7.009041 6.193284 4.741500 3.968877 2.601356 19 H 5.741558 4.615038 3.400338 2.141199 1.084677 20 H 3.974109 2.644472 2.138613 1.082549 2.144615 21 O 2.253107 1.211614 2.386483 2.843991 4.224976 22 H 2.071009 2.633470 4.007866 5.011132 6.297461 23 H 2.070869 2.631192 4.007645 5.010904 6.298454 11 12 13 14 15 11 C 0.000000 12 C 1.402537 0.000000 13 C 2.419707 1.383220 0.000000 14 H 3.397421 2.137090 1.081603 0.000000 15 H 2.154340 1.084724 2.141739 2.460824 0.000000 16 N 1.388138 2.424925 3.688548 4.559166 2.656591 17 H 2.045814 2.602413 3.971615 4.676854 2.424085 18 H 2.045439 3.290036 4.451384 5.391416 3.618355 19 H 2.155232 3.396936 3.863389 4.944992 4.295011 20 H 3.401769 3.858125 3.380612 4.273527 4.942834 21 O 5.056503 4.803461 3.645733 3.961526 5.754433 22 H 6.755536 6.039127 4.682666 4.381926 6.715569 23 H 6.758094 6.041683 4.684271 4.384138 6.717735 16 17 18 19 20 16 N 0.000000 17 H 1.008868 0.000000 18 H 1.008915 1.680918 0.000000 19 H 2.657602 3.618657 2.423196 0.000000 20 H 4.566490 5.397068 4.685716 2.473737 0.000000 21 O 6.418577 7.057697 6.794348 4.879813 2.517529 22 H 8.133110 8.535539 8.664285 7.125129 4.969400 23 H 8.124435 8.593528 8.720075 7.124935 4.968301 21 22 23 21 O 0.000000 22 H 2.606600 0.000000 23 H 2.605522 1.762259 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457684 0.016522 0.005355 2 6 0 -4.227100 -1.286669 0.002400 3 1 0 -5.299894 -1.080139 0.006240 4 1 0 -3.995958 -1.876988 -0.886361 5 1 0 -3.991001 -1.884097 0.885110 6 8 0 -2.049300 -0.305106 -0.000103 7 6 0 -1.201012 0.750333 -0.001550 8 6 0 0.221335 0.339611 -0.004366 9 6 0 1.202845 1.335792 -0.003339 10 6 0 2.545721 1.010743 -0.004289 11 6 0 2.952703 -0.332061 -0.004563 12 6 0 1.969205 -1.331979 -0.006793 13 6 0 0.626692 -0.998882 -0.006113 14 1 0 -0.120122 -1.781272 -0.005866 15 1 0 2.268068 -2.374705 -0.012327 16 7 0 4.299571 -0.663495 -0.059572 17 1 0 4.545332 -1.589049 0.257865 18 1 0 4.946367 0.043329 0.256601 19 1 0 3.294004 1.795973 -0.007624 20 1 0 0.888182 2.371597 -0.000745 21 8 0 -1.584691 1.899569 0.005954 22 1 0 -3.675617 0.618301 0.889552 23 1 0 -3.680664 0.625350 -0.872686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6039208 0.4408160 0.3788747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0118242468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000014 0.000023 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) = -554.980889661 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051933 0.000009311 -0.000074154 2 6 0.000001293 0.000008484 0.000068916 3 1 -0.000046321 -0.000002643 -0.000027163 4 1 0.000019211 -0.000034730 -0.000007150 5 1 0.000019021 0.000035136 -0.000011420 6 8 0.000042028 0.000278327 -0.000058015 7 6 -0.000603167 -0.000949173 0.000146192 8 6 0.000401253 0.000236363 0.000044995 9 6 0.000135696 0.000049584 0.000050318 10 6 -0.000069646 -0.000007904 -0.000101983 11 6 -0.000151724 0.000020031 0.000015668 12 6 -0.000210709 -0.000015244 -0.000020633 13 6 0.000103247 0.000043649 0.000113736 14 1 -0.000035567 0.000000918 -0.000052944 15 1 0.000059645 0.000001787 -0.000001343 16 7 0.000052161 -0.000210387 -0.000023538 17 1 0.000034669 0.000085650 -0.000011118 18 1 0.000019573 0.000082874 0.000046858 19 1 0.000032182 0.000003216 0.000026273 20 1 -0.000066451 -0.000001894 -0.000003567 21 8 0.000261026 0.000364829 -0.000161272 22 1 -0.000036750 0.000052315 0.000010295 23 1 -0.000012604 -0.000050497 0.000031051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949173 RMS 0.000172553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317479 RMS 0.000078053 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.33D-06 DEPred=-5.40D-06 R= 4.31D-01 Trust test= 4.31D-01 RLast= 1.59D-02 DXMaxT set to 5.77D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00314 0.01485 0.01972 0.02027 0.02213 Eigenvalues --- 0.02561 0.02613 0.02738 0.02822 0.02829 Eigenvalues --- 0.02835 0.02838 0.02839 0.02842 0.02882 Eigenvalues --- 0.05048 0.05272 0.05474 0.05548 0.05647 Eigenvalues --- 0.11180 0.13658 0.15558 0.15893 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16022 Eigenvalues --- 0.16037 0.21846 0.21943 0.22438 0.23500 Eigenvalues --- 0.24246 0.24432 0.25007 0.25987 0.28293 Eigenvalues --- 0.29688 0.31759 0.31773 0.32113 0.32133 Eigenvalues --- 0.32457 0.33219 0.33248 0.33292 0.34741 Eigenvalues --- 0.37203 0.44424 0.44463 0.46569 0.49153 Eigenvalues --- 0.50075 0.50296 0.51242 0.53451 0.56183 Eigenvalues --- 0.56477 0.58522 1.00749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.07016793D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54084 0.72335 -0.26420 Iteration 1 RMS(Cart)= 0.00213547 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85987 0.00002 -0.00013 0.00020 0.00007 2.85994 R2 2.73000 -0.00001 0.00020 -0.00026 -0.00006 2.72994 R3 2.06269 -0.00006 0.00048 -0.00062 -0.00014 2.06255 R4 2.06261 -0.00006 0.00048 -0.00062 -0.00013 2.06248 R5 2.06453 -0.00005 0.00033 -0.00043 -0.00010 2.06443 R6 2.06301 -0.00004 0.00038 -0.00046 -0.00008 2.06292 R7 2.06304 -0.00004 0.00038 -0.00046 -0.00008 2.06296 R8 2.55885 -0.00007 0.00008 -0.00011 -0.00003 2.55882 R9 2.79767 -0.00032 0.00077 -0.00123 -0.00046 2.79721 R10 2.28962 0.00031 -0.00026 0.00045 0.00019 2.28981 R11 2.64274 -0.00001 0.00017 -0.00029 -0.00011 2.64263 R12 2.64284 0.00008 -0.00015 0.00014 -0.00001 2.64283 R13 2.61095 0.00009 -0.00014 0.00017 0.00003 2.61099 R14 2.04572 -0.00005 0.00036 -0.00046 -0.00010 2.04563 R15 2.65152 0.00006 0.00005 -0.00008 -0.00004 2.65148 R16 2.04974 -0.00003 0.00024 -0.00028 -0.00005 2.04970 R17 2.65041 0.00001 0.00009 -0.00017 -0.00008 2.65033 R18 2.62320 -0.00010 -0.00004 -0.00005 -0.00009 2.62311 R19 2.61391 0.00015 -0.00026 0.00036 0.00010 2.61401 R20 2.04983 -0.00005 0.00031 -0.00038 -0.00008 2.04976 R21 2.04393 -0.00006 0.00064 -0.00078 -0.00014 2.04380 R22 1.90648 -0.00006 0.00016 -0.00023 -0.00007 1.90641 R23 1.90657 -0.00007 0.00015 -0.00023 -0.00008 1.90649 A1 1.87961 -0.00000 -0.00046 0.00050 0.00004 1.87965 A2 1.95500 0.00001 0.00031 -0.00036 -0.00005 1.95495 A3 1.95508 -0.00001 0.00029 -0.00038 -0.00009 1.95499 A4 1.89700 -0.00001 -0.00031 0.00031 0.00000 1.89700 A5 1.89685 0.00002 -0.00020 0.00031 0.00011 1.89696 A6 1.87898 -0.00000 0.00033 -0.00034 -0.00001 1.87897 A7 1.91394 -0.00001 -0.00029 0.00031 0.00003 1.91396 A8 1.93861 0.00001 0.00008 -0.00005 0.00003 1.93864 A9 1.93875 0.00000 0.00005 -0.00004 0.00001 1.93876 A10 1.88914 0.00000 0.00004 -0.00006 -0.00001 1.88913 A11 1.88912 0.00000 0.00004 -0.00006 -0.00002 1.88910 A12 1.89289 -0.00001 0.00008 -0.00011 -0.00004 1.89285 A13 2.02329 -0.00002 0.00040 -0.00045 -0.00005 2.02324 A14 1.96669 0.00007 -0.00085 0.00106 0.00021 1.96690 A15 2.14234 -0.00006 0.00093 -0.00105 -0.00012 2.14222 A16 2.17413 -0.00000 -0.00007 -0.00001 -0.00008 2.17406 A17 2.06766 0.00002 0.00005 0.00003 0.00008 2.06774 A18 2.14598 0.00002 -0.00039 0.00039 -0.00000 2.14598 A19 2.06955 -0.00004 0.00033 -0.00041 -0.00008 2.06947 A20 2.11129 0.00002 -0.00013 0.00013 0.00000 2.11129 A21 2.06869 0.00003 -0.00019 0.00038 0.00019 2.06888 A22 2.10321 -0.00005 0.00032 -0.00052 -0.00020 2.10301 A23 2.10257 0.00002 -0.00019 0.00028 0.00009 2.10266 A24 2.09462 -0.00004 0.00025 -0.00039 -0.00014 2.09448 A25 2.08600 0.00002 -0.00006 0.00011 0.00005 2.08604 A26 2.07019 -0.00002 0.00019 -0.00026 -0.00007 2.07012 A27 2.10591 -0.00003 0.00012 -0.00018 -0.00005 2.10585 A28 2.10609 0.00004 -0.00026 0.00038 0.00011 2.10621 A29 2.10471 -0.00002 0.00004 -0.00007 -0.00003 2.10468 A30 2.08534 0.00005 -0.00014 0.00025 0.00011 2.08545 A31 2.09313 -0.00003 0.00010 -0.00018 -0.00008 2.09304 A32 2.10807 0.00003 -0.00024 0.00032 0.00008 2.10815 A33 2.08539 0.00001 -0.00002 0.00010 0.00008 2.08547 A34 2.08973 -0.00004 0.00026 -0.00042 -0.00016 2.08957 A35 2.02966 0.00002 -0.00005 0.00029 0.00022 2.02989 A36 2.02899 0.00002 -0.00021 0.00047 0.00025 2.02924 A37 1.96920 0.00003 -0.00020 0.00053 0.00032 1.96952 D1 -3.14143 -0.00001 -0.00004 -0.00006 -0.00011 -3.14154 D2 -1.05410 -0.00001 -0.00013 0.00004 -0.00009 -1.05419 D3 1.05436 -0.00001 0.00006 -0.00016 -0.00010 1.05426 D4 1.05681 -0.00000 0.00044 -0.00055 -0.00011 1.05671 D5 -3.13904 0.00000 0.00036 -0.00045 -0.00009 -3.13913 D6 -1.03057 0.00000 0.00055 -0.00065 -0.00010 -1.03068 D7 -1.05664 0.00000 -0.00040 0.00041 0.00001 -1.05663 D8 1.03069 0.00001 -0.00049 0.00052 0.00003 1.03072 D9 3.13916 0.00001 -0.00030 0.00031 0.00001 3.13917 D10 3.13899 -0.00000 -0.00008 0.00018 0.00010 3.13909 D11 -1.02274 0.00001 -0.00015 0.00022 0.00007 -1.02267 D12 1.01752 0.00000 -0.00004 0.00016 0.00012 1.01764 D13 3.13953 0.00023 0.00275 0.00037 0.00312 -3.14054 D14 0.00437 -0.00023 -0.00263 -0.00047 -0.00310 0.00126 D15 -3.13936 -0.00023 -0.00261 -0.00064 -0.00325 3.14058 D16 0.00062 -0.00023 -0.00280 -0.00036 -0.00316 -0.00254 D17 -0.00434 0.00023 0.00290 0.00022 0.00311 -0.00123 D18 3.13564 0.00023 0.00270 0.00050 0.00320 3.13884 D19 3.14027 -0.00002 -0.00006 -0.00013 -0.00020 3.14008 D20 -0.00023 -0.00000 -0.00004 0.00002 -0.00003 -0.00026 D21 0.00022 -0.00002 0.00012 -0.00040 -0.00028 -0.00006 D22 -3.14029 -0.00001 0.00014 -0.00025 -0.00011 -3.14040 D23 -3.13996 0.00002 0.00007 0.00012 0.00020 -3.13977 D24 0.00049 0.00000 0.00007 -0.00004 0.00003 0.00052 D25 0.00002 0.00002 -0.00012 0.00040 0.00028 0.00030 D26 3.14047 0.00001 -0.00012 0.00024 0.00012 3.14059 D27 -0.00145 0.00001 0.00025 -0.00020 0.00005 -0.00140 D28 3.13717 0.00001 0.00028 -0.00022 0.00006 3.13723 D29 3.13904 -0.00001 0.00023 -0.00035 -0.00012 3.13892 D30 -0.00553 -0.00001 0.00026 -0.00037 -0.00011 -0.00564 D31 0.00239 0.00001 -0.00062 0.00080 0.00018 0.00257 D32 3.09631 0.00000 0.00049 -0.00051 -0.00002 3.09629 D33 -3.13624 0.00001 -0.00065 0.00082 0.00016 -3.13608 D34 -0.04232 0.00000 0.00046 -0.00050 -0.00003 -0.04236 D35 -0.00216 -0.00001 0.00063 -0.00080 -0.00017 -0.00233 D36 3.13599 -0.00001 0.00063 -0.00079 -0.00016 3.13583 D37 -3.09607 0.00000 -0.00050 0.00053 0.00003 -3.09604 D38 0.04207 0.00000 -0.00049 0.00054 0.00005 0.04212 D39 2.78498 0.00006 -0.00095 0.00166 0.00071 2.78570 D40 0.40149 -0.00004 -0.00023 -0.00017 -0.00040 0.40110 D41 -0.40526 0.00005 0.00021 0.00030 0.00051 -0.40476 D42 -2.78876 -0.00005 0.00092 -0.00153 -0.00061 -2.78936 D43 0.00098 -0.00001 -0.00026 0.00020 -0.00006 0.00092 D44 -3.13947 0.00001 -0.00026 0.00036 0.00011 -3.13937 D45 -3.13715 -0.00001 -0.00027 0.00019 -0.00008 -3.13722 D46 0.00559 0.00000 -0.00026 0.00035 0.00009 0.00568 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008660 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-2.994166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056264 0.011558 0.037721 2 6 0 -0.063382 0.006001 1.546389 3 1 0 0.933033 0.015305 1.994179 4 1 0 -0.605300 0.885018 1.900451 5 1 0 -0.586528 -0.886274 1.895539 6 8 0 -1.280901 -0.001009 -0.508866 7 6 0 -1.368132 0.004962 -1.860108 8 6 0 -2.767616 -0.007214 -2.342125 9 6 0 -2.997730 -0.001343 -3.721467 10 6 0 -4.283200 -0.013936 -4.227857 11 6 0 -5.388299 -0.034647 -3.363547 12 6 0 -5.158761 -0.039074 -1.979973 13 6 0 -3.868927 -0.026098 -1.480368 14 1 0 -3.708040 -0.031811 -0.410886 15 1 0 -6.002787 -0.049565 -1.298760 16 7 0 -6.681295 0.006726 -3.866783 17 1 0 -7.410574 -0.324248 -3.253312 18 1 0 -6.799815 -0.303808 -4.819330 19 1 0 -4.443725 -0.005050 -5.300528 20 1 0 -2.144875 0.012139 -4.387997 21 8 0 -0.393311 0.018606 -2.579685 22 1 0 0.593965 -0.862844 -0.333192 23 1 0 0.575308 0.899184 -0.328210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513415 0.000000 3 H 2.143936 1.092449 0.000000 4 H 2.161102 1.091652 1.769648 0.000000 5 H 2.161197 1.091670 1.769644 1.771398 0.000000 6 O 1.444620 2.388823 3.341706 2.654485 2.654621 7 C 2.372911 3.647821 4.488986 3.936777 3.938285 8 C 3.693009 4.736411 5.700775 4.844702 4.846409 9 C 4.843402 6.029989 6.936842 6.173761 6.176387 10 C 6.084962 7.151866 8.119339 7.203557 7.205715 11 C 6.419815 7.243194 8.286553 7.171648 7.172186 12 C 5.591972 6.196786 7.273706 6.053565 6.053318 13 C 4.208699 4.862557 5.927311 4.786579 4.786522 14 H 3.791189 4.137135 5.227438 3.976160 3.974108 15 H 6.205000 6.585931 7.678102 6.343600 6.343460 16 N 7.787161 8.549807 9.608794 8.423188 8.434926 17 H 8.166844 8.782222 9.862415 8.621795 8.567038 18 H 8.408105 9.273505 10.311289 9.216333 9.166988 19 H 6.981911 8.128210 9.062157 8.208522 8.212058 20 H 4.942874 6.288847 7.085598 6.532748 6.535933 21 O 2.655746 4.139264 4.762293 4.568067 4.569877 22 H 1.091456 2.172515 2.510531 3.079354 2.522172 23 H 1.091418 2.172516 2.510518 2.522096 3.079413 6 7 8 9 10 6 O 0.000000 7 C 1.354068 0.000000 8 C 2.360338 1.480217 0.000000 9 C 3.642569 2.473921 1.398418 0.000000 10 C 4.779630 3.755558 2.419303 1.381674 0.000000 11 C 5.002105 4.292277 2.812834 2.417444 1.403105 12 C 4.147699 3.792780 2.418625 2.775659 2.412514 13 C 2.764476 2.529653 1.398523 2.404605 2.778573 14 H 2.429311 2.752592 2.148182 3.386062 3.860103 15 H 4.787744 4.668845 3.399520 3.860337 3.396742 16 N 6.359239 5.679476 4.200198 3.686439 2.425214 17 H 6.723790 6.209710 4.742134 4.449340 3.290365 18 H 7.009294 6.193183 4.741640 3.968960 2.601388 19 H 5.741385 4.614744 3.400220 2.141109 1.084652 20 H 3.974202 2.644543 2.138638 1.082499 2.144471 21 O 2.253107 1.211715 2.386299 2.843775 4.224779 22 H 2.070928 2.633322 4.008508 5.012271 6.298872 23 H 2.070869 2.631217 4.006563 5.009166 6.296518 11 12 13 14 15 11 C 0.000000 12 C 1.402492 0.000000 13 C 2.419695 1.383274 0.000000 14 H 3.397276 2.136979 1.081531 0.000000 15 H 2.154336 1.084684 2.141702 2.460589 0.000000 16 N 1.388091 2.424924 3.688558 4.559052 2.656743 17 H 2.045878 2.602571 3.971836 4.676929 2.424374 18 H 2.045515 3.290151 4.451505 5.391423 3.618606 19 H 2.155224 3.396840 3.863218 4.944749 4.294974 20 H 3.401688 3.858071 3.380551 4.273503 4.942739 21 O 5.056399 4.803384 3.645600 3.961522 5.754270 22 H 6.756955 6.040227 4.683328 4.382225 6.716463 23 H 6.756473 6.040547 4.683465 4.384137 6.716653 16 17 18 19 20 16 N 0.000000 17 H 1.008830 0.000000 18 H 1.008873 1.681029 0.000000 19 H 2.657533 3.618726 2.423215 0.000000 20 H 4.566267 5.397059 4.685545 2.473402 0.000000 21 O 6.418372 7.057853 6.794354 4.879487 2.517540 22 H 8.134606 8.537553 8.666368 7.126609 4.970743 23 H 8.122578 8.592283 8.718360 7.122659 4.966701 21 22 23 21 O 0.000000 22 H 2.607374 0.000000 23 H 2.604378 1.762134 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457600 0.016636 0.004184 2 6 0 -4.227315 -1.286415 -0.000412 3 1 0 -5.300025 -1.079688 0.001437 4 1 0 -3.994643 -1.876664 -0.888768 5 1 0 -3.993030 -1.884007 0.882615 6 8 0 -2.049297 -0.305237 0.001478 7 6 0 -1.200886 0.750082 0.001933 8 6 0 0.221258 0.339557 -0.002384 9 6 0 1.202715 1.335707 -0.003632 10 6 0 2.545612 1.010673 -0.005828 11 6 0 2.952731 -0.332069 -0.005165 12 6 0 1.969301 -1.331994 -0.005392 13 6 0 0.626733 -0.998896 -0.003479 14 1 0 -0.119894 -1.781362 -0.001591 15 1 0 2.268068 -2.374708 -0.010329 16 7 0 4.299539 -0.663336 -0.061442 17 1 0 4.545957 -1.588663 0.256025 18 1 0 4.946784 0.043876 0.252804 19 1 0 3.293750 1.795996 -0.010867 20 1 0 0.888257 2.371524 -0.001647 21 8 0 -1.584612 1.899426 0.005730 22 1 0 -3.677167 0.618303 0.887962 23 1 0 -3.678842 0.625540 -0.874156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6043321 0.4408113 0.3788795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0223671371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000009 0.000001 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) = -554.980892335 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035053 -0.000005000 -0.000009162 2 6 -0.000010500 -0.000000305 0.000033139 3 1 -0.000014777 -0.000000174 -0.000018850 4 1 0.000005137 -0.000009467 -0.000002728 5 1 0.000005091 0.000009718 -0.000003521 6 8 0.000022132 0.000017692 -0.000057637 7 6 -0.000385228 -0.000035914 0.000095139 8 6 0.000299484 0.000005248 0.000067627 9 6 0.000068980 0.000002922 -0.000004383 10 6 -0.000027362 -0.000000740 -0.000105868 11 6 -0.000160047 0.000042730 -0.000016685 12 6 -0.000143558 -0.000005905 0.000012782 13 6 0.000035166 -0.000000766 0.000073176 14 1 -0.000015945 -0.000000077 -0.000005029 15 1 0.000035223 0.000004355 0.000009448 16 7 0.000065095 -0.000182075 0.000000643 17 1 0.000019531 0.000069898 -0.000002939 18 1 0.000017213 0.000066257 0.000028275 19 1 0.000020565 0.000006161 0.000010331 20 1 -0.000029104 0.000000081 -0.000007778 21 8 0.000173885 0.000011651 -0.000096357 22 1 -0.000008284 0.000015390 -0.000001695 23 1 -0.000007751 -0.000011679 0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385228 RMS 0.000078373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197236 RMS 0.000038414 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.67D-06 DEPred=-2.99D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 9.7033D-01 2.3733D-02 Trust test= 8.93D-01 RLast= 7.91D-03 DXMaxT set to 5.77D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00314 0.01484 0.01978 0.02027 0.02483 Eigenvalues --- 0.02561 0.02685 0.02741 0.02822 0.02829 Eigenvalues --- 0.02830 0.02835 0.02838 0.02842 0.02856 Eigenvalues --- 0.05249 0.05415 0.05473 0.05645 0.07121 Eigenvalues --- 0.11147 0.13671 0.15206 0.15951 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16031 Eigenvalues --- 0.16038 0.21779 0.21996 0.22854 0.23381 Eigenvalues --- 0.24377 0.24751 0.24980 0.26452 0.28596 Eigenvalues --- 0.30418 0.31736 0.31760 0.32113 0.32141 Eigenvalues --- 0.32351 0.33219 0.33250 0.33293 0.33788 Eigenvalues --- 0.38340 0.43867 0.44424 0.45895 0.47757 Eigenvalues --- 0.50078 0.50302 0.51210 0.55117 0.56183 Eigenvalues --- 0.56491 0.58968 0.98767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.06938849D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44939 -0.20336 -0.25356 0.00753 Iteration 1 RMS(Cart)= 0.00036359 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85994 0.00001 -0.00004 0.00007 0.00004 2.85998 R2 2.72994 0.00000 0.00047 -0.00036 0.00011 2.73005 R3 2.06255 -0.00002 -0.00023 0.00015 -0.00007 2.06248 R4 2.06248 -0.00001 -0.00022 0.00016 -0.00006 2.06242 R5 2.06443 -0.00002 -0.00007 0.00001 -0.00007 2.06436 R6 2.06292 -0.00001 -0.00010 0.00007 -0.00003 2.06290 R7 2.06296 -0.00001 -0.00010 0.00007 -0.00003 2.06293 R8 2.55882 -0.00006 -0.00024 0.00007 -0.00017 2.55865 R9 2.79721 -0.00019 0.00019 -0.00063 -0.00045 2.79676 R10 2.28981 0.00020 0.00006 0.00019 0.00025 2.29006 R11 2.64263 0.00005 -0.00036 0.00037 0.00001 2.64263 R12 2.64283 0.00009 -0.00038 0.00046 0.00007 2.64290 R13 2.61099 0.00007 -0.00009 0.00020 0.00010 2.61109 R14 2.04563 -0.00002 -0.00010 0.00004 -0.00005 2.04557 R15 2.65148 0.00008 -0.00014 0.00025 0.00012 2.65160 R16 2.04970 -0.00001 -0.00002 -0.00001 -0.00003 2.04967 R17 2.65033 0.00005 -0.00023 0.00026 0.00003 2.65035 R18 2.62311 -0.00011 -0.00029 -0.00005 -0.00034 2.62277 R19 2.61401 0.00011 0.00002 0.00018 0.00021 2.61421 R20 2.04976 -0.00002 -0.00005 -0.00001 -0.00006 2.04970 R21 2.04380 -0.00001 -0.00017 0.00016 -0.00002 2.04378 R22 1.90641 -0.00004 -0.00013 0.00001 -0.00012 1.90629 R23 1.90649 -0.00005 -0.00013 -0.00002 -0.00015 1.90634 A1 1.87965 -0.00001 -0.00005 -0.00004 -0.00009 1.87956 A2 1.95495 0.00001 0.00005 0.00003 0.00008 1.95503 A3 1.95499 0.00001 0.00004 0.00002 0.00006 1.95505 A4 1.89700 -0.00000 -0.00013 0.00006 -0.00006 1.89694 A5 1.89696 0.00000 -0.00013 0.00007 -0.00006 1.89690 A6 1.87897 -0.00000 0.00020 -0.00014 0.00007 1.87904 A7 1.91396 -0.00002 0.00017 -0.00028 -0.00011 1.91385 A8 1.93864 0.00000 0.00001 0.00003 0.00005 1.93869 A9 1.93876 0.00000 0.00002 0.00002 0.00004 1.93880 A10 1.88913 0.00001 -0.00008 0.00009 0.00001 1.88914 A11 1.88910 0.00001 -0.00008 0.00009 0.00001 1.88911 A12 1.89285 -0.00000 -0.00005 0.00006 0.00000 1.89286 A13 2.02324 0.00000 -0.00017 0.00019 0.00002 2.02325 A14 1.96690 0.00003 0.00014 0.00001 0.00015 1.96706 A15 2.14222 -0.00004 0.00022 -0.00031 -0.00009 2.14214 A16 2.17406 0.00001 -0.00035 0.00029 -0.00006 2.17399 A17 2.06774 0.00001 -0.00000 0.00009 0.00009 2.06783 A18 2.14598 0.00002 -0.00013 0.00013 -0.00000 2.14597 A19 2.06947 -0.00003 0.00013 -0.00021 -0.00008 2.06938 A20 2.11129 0.00002 -0.00013 0.00017 0.00004 2.11133 A21 2.06888 0.00002 0.00022 -0.00001 0.00021 2.06909 A22 2.10301 -0.00003 -0.00009 -0.00016 -0.00025 2.10276 A23 2.10266 0.00001 0.00014 -0.00010 0.00004 2.10270 A24 2.09448 -0.00002 -0.00006 -0.00010 -0.00016 2.09432 A25 2.08604 0.00002 -0.00008 0.00020 0.00012 2.08616 A26 2.07012 -0.00000 -0.00013 0.00009 -0.00003 2.07009 A27 2.10585 -0.00002 -0.00002 -0.00007 -0.00008 2.10577 A28 2.10621 0.00002 0.00014 -0.00002 0.00013 2.10633 A29 2.10468 -0.00001 -0.00000 -0.00005 -0.00005 2.10463 A30 2.08545 0.00004 -0.00004 0.00028 0.00024 2.08570 A31 2.09304 -0.00002 0.00004 -0.00023 -0.00019 2.09286 A32 2.10815 0.00002 -0.00001 0.00010 0.00009 2.10824 A33 2.08547 0.00001 0.00017 -0.00005 0.00012 2.08559 A34 2.08957 -0.00003 -0.00016 -0.00005 -0.00021 2.08936 A35 2.02989 0.00002 0.00051 0.00018 0.00069 2.03058 A36 2.02924 0.00001 0.00061 0.00002 0.00063 2.02987 A37 1.96952 0.00002 0.00068 0.00020 0.00088 1.97040 D1 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D2 -1.05419 -0.00000 0.00002 -0.00006 -0.00004 -1.05423 D3 1.05426 0.00000 -0.00002 0.00004 0.00003 1.05428 D4 1.05671 0.00000 0.00016 -0.00008 0.00008 1.05679 D5 -3.13913 0.00000 0.00018 -0.00013 0.00005 -3.13907 D6 -1.03068 0.00000 0.00014 -0.00002 0.00012 -1.03056 D7 -1.05663 -0.00000 -0.00017 0.00006 -0.00011 -1.05674 D8 1.03072 -0.00000 -0.00015 0.00001 -0.00014 1.03058 D9 3.13917 -0.00000 -0.00019 0.00011 -0.00007 3.13910 D10 3.13909 0.00000 0.00016 0.00015 0.00031 3.13940 D11 -1.02267 0.00001 0.00012 0.00020 0.00032 -1.02235 D12 1.01764 0.00000 0.00022 0.00011 0.00033 1.01797 D13 -3.14054 0.00001 0.00022 -0.00007 0.00015 -3.14039 D14 0.00126 -0.00001 -0.00028 0.00005 -0.00023 0.00103 D15 3.14058 -0.00001 -0.00034 -0.00000 -0.00034 3.14024 D16 -0.00254 -0.00001 -0.00028 0.00002 -0.00026 -0.00280 D17 -0.00123 0.00000 0.00017 -0.00012 0.00005 -0.00118 D18 3.13884 0.00001 0.00022 -0.00010 0.00012 3.13896 D19 3.14008 -0.00000 0.00001 0.00001 0.00002 3.14010 D20 -0.00026 -0.00000 0.00007 -0.00006 0.00002 -0.00024 D21 -0.00006 -0.00000 -0.00004 -0.00001 -0.00005 -0.00011 D22 -3.14040 -0.00000 0.00002 -0.00008 -0.00006 -3.14045 D23 -3.13977 -0.00000 -0.00000 -0.00002 -0.00002 -3.13979 D24 0.00052 -0.00000 -0.00009 0.00005 -0.00003 0.00049 D25 0.00030 0.00000 0.00005 0.00001 0.00006 0.00036 D26 3.14059 0.00000 -0.00003 0.00008 0.00004 3.14063 D27 -0.00140 -0.00000 -0.00001 -0.00000 -0.00001 -0.00141 D28 3.13723 -0.00000 0.00006 -0.00010 -0.00004 3.13720 D29 3.13892 -0.00000 -0.00007 0.00007 -0.00000 3.13891 D30 -0.00564 -0.00000 -0.00001 -0.00002 -0.00003 -0.00567 D31 0.00257 0.00000 0.00005 0.00001 0.00006 0.00263 D32 3.09629 0.00000 -0.00005 0.00026 0.00021 3.09650 D33 -3.13608 0.00000 -0.00002 0.00011 0.00009 -3.13599 D34 -0.04236 0.00001 -0.00012 0.00035 0.00024 -0.04212 D35 -0.00233 -0.00000 -0.00004 -0.00002 -0.00006 -0.00239 D36 3.13583 -0.00000 0.00002 -0.00008 -0.00006 3.13577 D37 -3.09604 -0.00000 0.00006 -0.00026 -0.00020 -3.09624 D38 0.04212 -0.00000 0.00013 -0.00033 -0.00020 0.04192 D39 2.78570 0.00004 0.00140 0.00025 0.00166 2.78736 D40 0.40110 -0.00004 -0.00111 -0.00034 -0.00144 0.39965 D41 -0.40476 0.00005 0.00129 0.00051 0.00180 -0.40296 D42 -2.78936 -0.00004 -0.00122 -0.00008 -0.00130 -2.79066 D43 0.00092 0.00000 -0.00001 0.00001 -0.00000 0.00092 D44 -3.13937 0.00000 0.00008 -0.00006 0.00001 -3.13936 D45 -3.13722 0.00000 -0.00007 0.00007 -0.00000 -3.13723 D46 0.00568 0.00000 0.00001 -0.00000 0.00001 0.00569 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001996 0.001800 NO RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.012559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056331 0.011774 0.037680 2 6 0 -0.063351 0.006098 1.546364 3 1 0 0.933071 0.015544 1.994049 4 1 0 -0.605389 0.884986 1.900517 5 1 0 -0.586309 -0.886281 1.895481 6 8 0 -1.280924 -0.001001 -0.508836 7 6 0 -1.368261 0.004658 -1.859982 8 6 0 -2.767490 -0.007507 -2.342014 9 6 0 -2.997636 -0.001524 -3.721354 10 6 0 -4.283150 -0.014076 -4.227784 11 6 0 -5.388345 -0.034872 -3.363501 12 6 0 -5.158838 -0.039347 -1.979908 13 6 0 -3.868886 -0.026403 -1.480303 14 1 0 -3.708191 -0.032164 -0.410801 15 1 0 -6.002688 -0.049850 -1.298530 16 7 0 -6.681108 0.006290 -3.866862 17 1 0 -7.411026 -0.323192 -3.253455 18 1 0 -6.799857 -0.302969 -4.819711 19 1 0 -4.443485 -0.005064 -5.300467 20 1 0 -2.144962 0.012019 -4.388067 21 8 0 -0.393333 0.018435 -2.579636 22 1 0 0.594089 -0.862493 -0.333355 23 1 0 0.575112 0.899516 -0.328240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513434 0.000000 3 H 2.143844 1.092414 0.000000 4 H 2.161142 1.091637 1.769614 0.000000 5 H 2.161229 1.091654 1.769610 1.771376 0.000000 6 O 1.444678 2.388804 3.341629 2.654488 2.654610 7 C 2.372896 3.647737 4.488853 3.936789 3.938112 8 C 3.692869 4.736247 5.700537 4.844615 4.846252 9 C 4.843266 6.029837 6.936611 6.173668 6.176255 10 C 6.084895 7.151776 8.119178 7.203493 7.205675 11 C 6.419868 7.243205 8.286506 7.171660 7.172262 12 C 5.592071 6.196825 7.273699 6.053593 6.053425 13 C 4.208689 4.862496 5.927198 4.786543 4.786504 14 H 3.791397 4.137247 5.227513 3.976272 3.974242 15 H 6.204915 6.585763 7.677898 6.343396 6.343382 16 N 7.787076 8.549720 9.608646 8.423130 8.434918 17 H 8.167325 8.782655 9.862809 8.622055 8.567694 18 H 8.408366 9.273777 10.311496 9.216514 9.167455 19 H 6.981722 8.128025 9.061884 8.208370 8.211943 20 H 4.942967 6.288927 7.085598 6.532889 6.536001 21 O 2.655670 4.139192 4.762137 4.568112 4.569728 22 H 1.091418 2.172561 2.510511 3.079385 2.522225 23 H 1.091383 2.172550 2.510492 2.522133 3.079433 6 7 8 9 10 6 O 0.000000 7 C 1.353977 0.000000 8 C 2.360182 1.479981 0.000000 9 C 3.642440 2.473784 1.398421 0.000000 10 C 4.779551 3.755451 2.419379 1.381729 0.000000 11 C 5.002116 4.292227 2.813018 2.417574 1.403166 12 C 4.147739 3.792728 2.418818 2.775763 2.412554 13 C 2.764406 2.529476 1.398563 2.404580 2.778564 14 H 2.429446 2.752590 2.148281 3.386088 3.860087 15 H 4.787594 4.668631 3.399582 3.860408 3.396855 16 N 6.359117 5.679252 4.200209 3.686353 2.425053 17 H 6.724202 6.210013 4.742659 4.449766 3.290666 18 H 7.009525 6.193291 4.741968 3.969149 2.601471 19 H 5.741213 4.614546 3.400207 2.141049 1.084636 20 H 3.974312 2.644717 2.138750 1.082470 2.144346 21 O 2.253088 1.211848 2.386159 2.843644 4.224704 22 H 2.070903 2.633127 4.008232 5.012015 6.298718 23 H 2.070849 2.631293 4.006365 5.008954 6.296332 11 12 13 14 15 11 C 0.000000 12 C 1.402506 0.000000 13 C 2.419765 1.383383 0.000000 14 H 3.397259 2.136943 1.081523 0.000000 15 H 2.154471 1.084652 2.141659 2.460304 0.000000 16 N 1.387912 2.424867 3.688539 4.558955 2.657015 17 H 2.046088 2.602853 3.972267 4.677218 2.424843 18 H 2.045675 3.290428 4.451822 5.391681 3.619152 19 H 2.155339 3.396912 3.863194 4.944717 4.295185 20 H 3.401687 3.858149 3.380604 4.273673 4.942784 21 O 5.056425 4.803441 3.645547 3.961652 5.754195 22 H 6.756942 6.040271 4.683235 4.382358 6.716355 23 H 6.756383 6.040501 4.683342 4.384236 6.716414 16 17 18 19 20 16 N 0.000000 17 H 1.008765 0.000000 18 H 1.008794 1.681397 0.000000 19 H 2.657500 3.619083 2.423295 0.000000 20 H 4.565995 5.397327 4.685465 2.473050 0.000000 21 O 6.418193 7.058240 6.794467 4.879263 2.517671 22 H 8.134429 8.538132 8.666654 7.126327 4.970700 23 H 8.122340 8.592456 8.718339 7.122332 4.966753 21 22 23 21 O 0.000000 22 H 2.607070 0.000000 23 H 2.604414 1.762119 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457601 0.016726 0.003972 2 6 0 -4.227295 -1.286360 -0.000453 3 1 0 -5.299951 -1.079542 0.001290 4 1 0 -3.994609 -1.876770 -0.888679 5 1 0 -3.993111 -1.883802 0.882683 6 8 0 -2.049264 -0.305259 0.001427 7 6 0 -1.200819 0.749917 0.002141 8 6 0 0.221125 0.339553 -0.002226 9 6 0 1.202605 1.335683 -0.003642 10 6 0 2.545561 1.010658 -0.005923 11 6 0 2.952776 -0.332119 -0.005164 12 6 0 1.969360 -1.332077 -0.005289 13 6 0 0.626697 -0.998912 -0.003301 14 1 0 -0.119784 -1.781507 -0.001326 15 1 0 2.267890 -2.374826 -0.010206 16 7 0 4.299465 -0.663152 -0.061271 17 1 0 4.546443 -1.588770 0.254704 18 1 0 4.947071 0.044198 0.251662 19 1 0 3.293550 1.796102 -0.011126 20 1 0 0.888399 2.371546 -0.001727 21 8 0 -1.584590 1.899387 0.005799 22 1 0 -3.677115 0.618544 0.887614 23 1 0 -3.678667 0.625455 -0.874491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6044400 0.4408175 0.3788855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0258816354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000000 -0.000002 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) = -554.980892796 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033031 -0.000005858 0.000004231 2 6 0.000001245 -0.000000461 0.000007755 3 1 0.000004045 0.000000231 -0.000000250 4 1 0.000000818 -0.000001298 -0.000004379 5 1 0.000000811 0.000001127 -0.000004709 6 8 0.000034570 0.000000244 -0.000005744 7 6 -0.000152438 0.000021421 -0.000011507 8 6 0.000168711 -0.000006538 0.000063353 9 6 -0.000021681 -0.000001075 -0.000041409 10 6 0.000026258 -0.000001941 -0.000049001 11 6 -0.000116756 0.000033150 -0.000033579 12 6 -0.000017317 -0.000005076 0.000033244 13 6 -0.000046945 -0.000003422 0.000024648 14 1 0.000001002 0.000000482 -0.000002412 15 1 0.000007395 0.000001954 0.000004091 16 7 0.000054112 -0.000102566 0.000018878 17 1 0.000008595 0.000038664 -0.000001374 18 1 0.000005745 0.000034113 0.000007681 19 1 0.000003529 0.000003590 0.000004202 20 1 -0.000000100 0.000000544 0.000001554 21 8 0.000058402 -0.000010681 -0.000011858 22 1 0.000007305 0.000001215 -0.000002495 23 1 0.000005724 0.000002180 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168711 RMS 0.000038965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078358 RMS 0.000018104 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.61D-07 DEPred=-3.01D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.64D-03 DXMaxT set to 5.77D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00314 0.01376 0.01676 0.02014 0.02030 Eigenvalues --- 0.02562 0.02611 0.02739 0.02804 0.02825 Eigenvalues --- 0.02830 0.02835 0.02838 0.02841 0.02843 Eigenvalues --- 0.05249 0.05372 0.05478 0.05646 0.07573 Eigenvalues --- 0.11162 0.13673 0.15511 0.15888 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.16022 Eigenvalues --- 0.16100 0.21803 0.22123 0.22475 0.23179 Eigenvalues --- 0.24444 0.24816 0.25054 0.26331 0.28529 Eigenvalues --- 0.29758 0.31758 0.31849 0.32113 0.32158 Eigenvalues --- 0.32544 0.33228 0.33264 0.33313 0.34650 Eigenvalues --- 0.38293 0.42548 0.44431 0.45385 0.47098 Eigenvalues --- 0.50254 0.50809 0.51265 0.55509 0.56181 Eigenvalues --- 0.56508 0.58557 0.98649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.23263218D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.08864 -1.14415 0.06251 -0.00700 0.00000 Iteration 1 RMS(Cart)= 0.00034837 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00000 0.00003 -0.00004 -0.00001 2.85997 R2 2.73005 -0.00001 0.00014 -0.00007 0.00007 2.73012 R3 2.06248 0.00000 -0.00008 0.00005 -0.00002 2.06246 R4 2.06242 0.00000 -0.00007 0.00006 -0.00001 2.06240 R5 2.06436 0.00000 -0.00007 0.00007 0.00001 2.06437 R6 2.06290 -0.00000 -0.00003 0.00001 -0.00002 2.06287 R7 2.06293 -0.00000 -0.00003 0.00001 -0.00002 2.06290 R8 2.55865 -0.00000 -0.00019 0.00010 -0.00009 2.55855 R9 2.79676 -0.00008 -0.00045 0.00008 -0.00036 2.79639 R10 2.29006 0.00005 0.00026 -0.00009 0.00017 2.29023 R11 2.64263 0.00006 0.00000 0.00010 0.00010 2.64274 R12 2.64290 0.00006 0.00007 0.00005 0.00011 2.64301 R13 2.61109 0.00001 0.00011 -0.00007 0.00003 2.61112 R14 2.04557 -0.00000 -0.00006 0.00004 -0.00002 2.04556 R15 2.65160 0.00005 0.00012 0.00003 0.00015 2.65175 R16 2.04967 -0.00000 -0.00003 0.00000 -0.00003 2.04964 R17 2.65035 0.00004 0.00003 0.00005 0.00008 2.65043 R18 2.62277 -0.00007 -0.00037 -0.00005 -0.00042 2.62235 R19 2.61421 0.00002 0.00022 -0.00013 0.00009 2.61430 R20 2.04970 -0.00000 -0.00006 0.00003 -0.00003 2.04967 R21 2.04378 -0.00000 -0.00001 -0.00000 -0.00002 2.04377 R22 1.90629 -0.00002 -0.00013 0.00000 -0.00013 1.90616 R23 1.90634 -0.00002 -0.00016 0.00003 -0.00013 1.90621 A1 1.87956 0.00001 -0.00011 0.00013 0.00003 1.87958 A2 1.95503 -0.00000 0.00010 -0.00007 0.00003 1.95506 A3 1.95505 -0.00000 0.00007 -0.00007 0.00000 1.95505 A4 1.89694 -0.00000 -0.00007 0.00007 -0.00000 1.89693 A5 1.89690 -0.00000 -0.00008 0.00005 -0.00003 1.89687 A6 1.87904 -0.00000 0.00008 -0.00010 -0.00002 1.87901 A7 1.91385 -0.00000 -0.00012 0.00011 -0.00001 1.91384 A8 1.93869 -0.00000 0.00005 -0.00008 -0.00003 1.93867 A9 1.93880 -0.00000 0.00004 -0.00008 -0.00004 1.93876 A10 1.88914 0.00000 0.00001 0.00001 0.00002 1.88916 A11 1.88911 0.00000 0.00001 0.00002 0.00003 1.88914 A12 1.89286 0.00000 0.00001 0.00002 0.00003 1.89288 A13 2.02325 0.00000 0.00002 0.00002 0.00003 2.02329 A14 1.96706 0.00002 0.00015 -0.00003 0.00012 1.96718 A15 2.14214 -0.00004 -0.00008 -0.00006 -0.00014 2.14200 A16 2.17399 0.00002 -0.00007 0.00009 0.00002 2.17401 A17 2.06783 0.00001 0.00009 0.00001 0.00010 2.06793 A18 2.14597 0.00002 -0.00001 0.00006 0.00005 2.14603 A19 2.06938 -0.00003 -0.00008 -0.00007 -0.00015 2.06923 A20 2.11133 0.00002 0.00004 0.00006 0.00010 2.11143 A21 2.06909 -0.00001 0.00023 -0.00020 0.00003 2.06912 A22 2.10276 -0.00001 -0.00026 0.00014 -0.00012 2.10264 A23 2.10270 -0.00000 0.00004 -0.00003 0.00002 2.10271 A24 2.09432 -0.00000 -0.00017 0.00009 -0.00007 2.09425 A25 2.08616 0.00000 0.00012 -0.00007 0.00006 2.08622 A26 2.07009 -0.00000 -0.00004 -0.00002 -0.00006 2.07003 A27 2.10577 -0.00000 -0.00009 0.00007 -0.00002 2.10575 A28 2.10633 0.00000 0.00013 -0.00004 0.00009 2.10642 A29 2.10463 0.00000 -0.00006 0.00005 -0.00001 2.10462 A30 2.08570 0.00001 0.00026 -0.00012 0.00014 2.08584 A31 2.09286 -0.00001 -0.00020 0.00007 -0.00013 2.09272 A32 2.10824 0.00001 0.00010 0.00002 0.00011 2.10835 A33 2.08559 -0.00001 0.00013 -0.00012 0.00000 2.08559 A34 2.08936 -0.00001 -0.00022 0.00011 -0.00011 2.08924 A35 2.03058 0.00001 0.00075 0.00002 0.00077 2.03134 A36 2.02987 0.00001 0.00068 0.00005 0.00073 2.03060 A37 1.97040 0.00001 0.00095 -0.00001 0.00094 1.97134 D1 -3.14155 0.00000 -0.00000 0.00003 0.00002 -3.14153 D2 -1.05423 0.00000 -0.00004 0.00007 0.00003 -1.05420 D3 1.05428 0.00000 0.00003 -0.00001 0.00002 1.05430 D4 1.05679 -0.00000 0.00010 -0.00010 -0.00000 1.05679 D5 -3.13907 -0.00000 0.00007 -0.00006 0.00000 -3.13907 D6 -1.03056 -0.00000 0.00014 -0.00015 -0.00001 -1.03057 D7 -1.05674 0.00000 -0.00012 0.00013 0.00001 -1.05673 D8 1.03058 0.00000 -0.00016 0.00017 0.00002 1.03060 D9 3.13910 0.00000 -0.00009 0.00009 0.00001 3.13910 D10 3.13940 0.00000 0.00034 0.00009 0.00042 3.13983 D11 -1.02235 0.00000 0.00035 0.00012 0.00047 -1.02188 D12 1.01797 0.00000 0.00036 0.00006 0.00042 1.01839 D13 -3.14039 -0.00001 -0.00004 -0.00004 -0.00009 -3.14047 D14 0.00103 0.00001 -0.00005 0.00001 -0.00004 0.00100 D15 3.14024 0.00000 -0.00016 0.00002 -0.00014 3.14010 D16 -0.00280 0.00001 -0.00008 -0.00002 -0.00010 -0.00290 D17 -0.00118 -0.00001 -0.00016 -0.00003 -0.00018 -0.00137 D18 3.13896 -0.00001 -0.00008 -0.00007 -0.00014 3.13882 D19 3.14010 0.00000 0.00004 -0.00003 0.00001 3.14011 D20 -0.00024 -0.00000 0.00002 -0.00003 -0.00000 -0.00025 D21 -0.00011 0.00000 -0.00004 0.00001 -0.00003 -0.00014 D22 -3.14045 -0.00000 -0.00005 0.00001 -0.00004 -3.14050 D23 -3.13979 -0.00000 -0.00004 0.00004 0.00001 -3.13978 D24 0.00049 0.00000 -0.00004 0.00003 -0.00001 0.00047 D25 0.00036 0.00000 0.00004 0.00001 0.00005 0.00041 D26 3.14063 0.00000 0.00004 -0.00001 0.00003 3.14066 D27 -0.00141 -0.00000 -0.00002 0.00001 -0.00000 -0.00141 D28 3.13720 -0.00000 -0.00004 0.00000 -0.00004 3.13716 D29 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D30 -0.00567 -0.00000 -0.00003 -0.00000 -0.00003 -0.00569 D31 0.00263 0.00000 0.00006 -0.00004 0.00002 0.00265 D32 3.09650 0.00000 0.00023 0.00004 0.00027 3.09677 D33 -3.13599 0.00000 0.00009 -0.00003 0.00005 -3.13593 D34 -0.04212 0.00000 0.00026 0.00005 0.00031 -0.04181 D35 -0.00239 -0.00000 -0.00005 0.00005 0.00000 -0.00238 D36 3.13577 -0.00000 -0.00005 0.00004 -0.00001 3.13576 D37 -3.09624 -0.00000 -0.00022 -0.00004 -0.00025 -3.09649 D38 0.04192 -0.00000 -0.00021 -0.00005 -0.00026 0.04166 D39 2.78736 0.00002 0.00180 0.00003 0.00183 2.78918 D40 0.39965 -0.00002 -0.00158 -0.00006 -0.00164 0.39801 D41 -0.40296 0.00003 0.00196 0.00012 0.00208 -0.40087 D42 -2.79066 -0.00002 -0.00141 0.00003 -0.00138 -2.79204 D43 0.00092 -0.00000 0.00000 -0.00004 -0.00004 0.00088 D44 -3.13936 -0.00000 0.00001 -0.00002 -0.00002 -3.13937 D45 -3.13723 0.00000 -0.00000 -0.00003 -0.00003 -3.13726 D46 0.00569 -0.00000 0.00000 -0.00001 -0.00001 0.00568 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.614830D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056362 0.012025 0.037703 2 6 0 -0.063224 0.006023 1.546388 3 1 0 0.933233 0.015483 1.994002 4 1 0 -0.605337 0.884775 1.900727 5 1 0 -0.586065 -0.886485 1.895312 6 8 0 -1.280945 -0.000748 -0.508783 7 6 0 -1.368368 0.004669 -1.859873 8 6 0 -2.767387 -0.007594 -2.341918 9 6 0 -2.997606 -0.001690 -3.721301 10 6 0 -4.283111 -0.014324 -4.227802 11 6 0 -5.388427 -0.035132 -3.363541 12 6 0 -5.158919 -0.039512 -1.979905 13 6 0 -3.868924 -0.026461 -1.480287 14 1 0 -3.708349 -0.032135 -0.410775 15 1 0 -6.002667 -0.050015 -1.298423 16 7 0 -6.680945 0.005616 -3.866943 17 1 0 -7.411509 -0.322162 -3.253505 18 1 0 -6.800034 -0.302376 -4.820087 19 1 0 -4.443315 -0.005332 -5.300491 20 1 0 -2.144989 0.011870 -4.388071 21 8 0 -0.393314 0.018281 -2.579511 22 1 0 0.594186 -0.862086 -0.333569 23 1 0 0.575029 0.899889 -0.328064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 H 2.143833 1.092417 0.000000 4 H 2.161110 1.091626 1.769623 0.000000 5 H 2.161191 1.091642 1.769620 1.771373 0.000000 6 O 1.444715 2.388853 3.341673 2.654493 2.654630 7 C 2.372911 3.647742 4.488857 3.936866 3.937965 8 C 3.692769 4.736202 5.700467 4.844669 4.846105 9 C 4.843245 6.029860 6.936604 6.173813 6.176142 10 C 6.084921 7.151863 8.119235 7.203698 7.205647 11 C 6.420001 7.243403 8.286689 7.171938 7.172379 12 C 5.592188 6.197010 7.273877 6.053819 6.053567 13 C 4.208759 4.862630 5.927323 4.786712 4.786593 14 H 3.791588 4.137497 5.227763 3.976487 3.974495 15 H 6.204911 6.585824 7.677959 6.343466 6.343438 16 N 7.787015 8.549759 9.608667 8.423298 8.434867 17 H 8.167792 8.783164 9.863318 8.622458 8.568282 18 H 8.408754 9.274250 10.311947 9.216991 9.167943 19 H 6.981670 8.128043 9.061861 8.208526 8.211845 20 H 4.943018 6.289006 7.085642 6.533106 6.535916 21 O 2.655572 4.139101 4.762012 4.568183 4.569442 22 H 1.091406 2.172565 2.510511 3.079360 2.522201 23 H 1.091377 2.172541 2.510473 2.522103 3.079396 6 7 8 9 10 6 O 0.000000 7 C 1.353927 0.000000 8 C 2.360072 1.479788 0.000000 9 C 3.642417 2.473736 1.398475 0.000000 10 C 4.779570 3.755420 2.419509 1.381748 0.000000 11 C 5.002222 4.292258 2.813240 2.417671 1.403247 12 C 4.147817 3.792709 2.418987 2.775818 2.412616 13 C 2.764438 2.529395 1.398623 2.404569 2.778586 14 H 2.429584 2.752591 2.148331 3.386099 3.860100 15 H 4.787548 4.668506 3.399664 3.860449 3.396971 16 N 6.359031 5.679067 4.200215 3.686224 2.424917 17 H 6.724627 6.210361 4.743185 4.450176 3.291031 18 H 7.009897 6.193556 4.742410 3.969408 2.601667 19 H 5.741174 4.614461 3.400279 2.141011 1.084623 20 H 3.974369 2.644802 2.138809 1.082461 2.144281 21 O 2.253035 1.211938 2.386073 2.843663 4.224742 22 H 2.070923 2.632962 4.007967 5.011785 6.298555 23 H 2.070857 2.631473 4.006355 5.009054 6.296449 11 12 13 14 15 11 C 0.000000 12 C 1.402548 0.000000 13 C 2.419836 1.383429 0.000000 14 H 3.397278 2.136909 1.081514 0.000000 15 H 2.154583 1.084638 2.141609 2.460108 0.000000 16 N 1.387688 2.424770 3.688443 4.558821 2.657151 17 H 2.046303 2.603096 3.972612 4.677459 2.425128 18 H 2.045869 3.290742 4.452167 5.391992 3.619613 19 H 2.155435 3.396991 3.863202 4.944716 4.295361 20 H 3.401729 3.858196 3.380626 4.273748 4.942817 21 O 5.056550 4.803526 3.645567 3.961744 5.754189 22 H 6.756940 6.040304 4.683224 4.382532 6.716314 23 H 6.756567 6.040631 4.683425 4.384386 6.716398 16 17 18 19 20 16 N 0.000000 17 H 1.008695 0.000000 18 H 1.008725 1.681806 0.000000 19 H 2.657474 3.619489 2.423457 0.000000 20 H 4.565798 5.397689 4.685598 2.472875 0.000000 21 O 6.418095 7.058698 6.794781 4.879221 2.517796 22 H 8.134198 8.538659 8.666984 7.126063 4.970500 23 H 8.122349 8.592811 8.718673 7.122376 4.966965 21 22 23 21 O 0.000000 22 H 2.606619 0.000000 23 H 2.604599 1.762088 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457619 0.016759 0.003814 2 6 0 -4.227395 -1.286274 -0.000227 3 1 0 -5.300038 -1.079372 0.001554 4 1 0 -3.994801 -1.876894 -0.888323 5 1 0 -3.993153 -1.883482 0.883037 6 8 0 -2.049258 -0.305288 0.001199 7 6 0 -1.200768 0.749786 0.002096 8 6 0 0.221011 0.339544 -0.002238 9 6 0 1.202581 1.335662 -0.003639 10 6 0 2.545569 1.010693 -0.005902 11 6 0 2.952889 -0.332137 -0.005134 12 6 0 1.969443 -1.332124 -0.005292 13 6 0 0.626737 -0.998937 -0.003345 14 1 0 -0.119656 -1.781605 -0.001410 15 1 0 2.267823 -2.374901 -0.010208 16 7 0 4.299400 -0.663009 -0.060887 17 1 0 4.546886 -1.588999 0.253374 18 1 0 4.947464 0.044403 0.250733 19 1 0 3.293458 1.796213 -0.011131 20 1 0 0.888460 2.371542 -0.001739 21 8 0 -1.584643 1.899316 0.005924 22 1 0 -3.677003 0.618823 0.887306 23 1 0 -3.678722 0.625288 -0.874770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045768 0.4408082 0.3788805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0246617513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000006 -0.000001 -0.000002 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) = -554.980892983 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046487 -0.000003213 -0.000011015 2 6 0.000001936 -0.000000438 -0.000003017 3 1 0.000001390 0.000000181 -0.000000159 4 1 -0.000002142 0.000003329 0.000001959 5 1 -0.000001978 -0.000003536 0.000001819 6 8 0.000035008 -0.000001460 0.000047542 7 6 0.000026649 0.000017279 -0.000067388 8 6 0.000023933 -0.000003106 0.000025467 9 6 -0.000041838 -0.000001301 -0.000032546 10 6 0.000036390 -0.000001017 0.000005024 11 6 -0.000041278 0.000011201 -0.000026139 12 6 0.000046341 -0.000001721 0.000029470 13 6 -0.000055767 -0.000003181 -0.000009413 14 1 0.000007227 0.000000564 0.000004173 15 1 -0.000007776 -0.000000166 -0.000001800 16 7 0.000026633 -0.000019920 0.000012906 17 1 -0.000000752 0.000006468 0.000000522 18 1 -0.000001993 0.000005219 -0.000001236 19 1 -0.000005034 0.000000712 -0.000002059 20 1 0.000009936 0.000000440 0.000003758 21 8 -0.000024691 -0.000008439 0.000028180 22 1 0.000007538 -0.000004329 -0.000003518 23 1 0.000006753 0.000006433 -0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067388 RMS 0.000020430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036889 RMS 0.000009033 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.87D-07 DEPred=-1.61D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.99D-03 DXMaxT set to 5.77D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00314 0.01223 0.01623 0.02011 0.02030 Eigenvalues --- 0.02563 0.02616 0.02738 0.02802 0.02825 Eigenvalues --- 0.02830 0.02836 0.02838 0.02841 0.02843 Eigenvalues --- 0.05249 0.05350 0.05482 0.05646 0.07177 Eigenvalues --- 0.11172 0.13671 0.15751 0.15889 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16070 Eigenvalues --- 0.16139 0.21752 0.21987 0.22113 0.23170 Eigenvalues --- 0.24375 0.24693 0.25048 0.26171 0.28528 Eigenvalues --- 0.29527 0.31758 0.31848 0.32113 0.32166 Eigenvalues --- 0.32545 0.33229 0.33278 0.33315 0.35210 Eigenvalues --- 0.38439 0.42404 0.44433 0.45818 0.46984 Eigenvalues --- 0.50301 0.51208 0.51448 0.51856 0.56195 Eigenvalues --- 0.56444 0.60959 1.01339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.88159822D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.21867 -0.21867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00009894 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 0.00000 -0.00000 0.00001 0.00000 2.85997 R2 2.73012 -0.00004 0.00002 -0.00009 -0.00008 2.73004 R3 2.06246 0.00001 -0.00000 0.00002 0.00002 2.06248 R4 2.06240 0.00001 -0.00000 0.00002 0.00002 2.06242 R5 2.06437 0.00000 0.00000 -0.00000 -0.00000 2.06436 R6 2.06287 0.00000 -0.00000 0.00001 0.00001 2.06288 R7 2.06290 0.00000 -0.00000 0.00001 0.00001 2.06291 R8 2.55855 0.00003 -0.00002 0.00007 0.00005 2.55860 R9 2.79639 0.00000 -0.00008 0.00003 -0.00005 2.79635 R10 2.29023 -0.00004 0.00004 -0.00005 -0.00001 2.29022 R11 2.64274 0.00002 0.00002 0.00003 0.00005 2.64279 R12 2.64301 0.00002 0.00003 0.00002 0.00004 2.64306 R13 2.61112 -0.00002 0.00001 -0.00004 -0.00003 2.61109 R14 2.04556 0.00001 -0.00000 0.00001 0.00001 2.04557 R15 2.65175 0.00001 0.00003 0.00001 0.00004 2.65179 R16 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 R17 2.65043 0.00002 0.00002 0.00003 0.00004 2.65047 R18 2.62235 -0.00003 -0.00009 -0.00002 -0.00011 2.62224 R19 2.61430 -0.00003 0.00002 -0.00006 -0.00004 2.61426 R20 2.04967 0.00000 -0.00001 0.00001 0.00001 2.04968 R21 2.04377 0.00001 -0.00000 0.00001 0.00001 2.04378 R22 1.90616 -0.00000 -0.00003 0.00001 -0.00002 1.90614 R23 1.90621 -0.00000 -0.00003 0.00001 -0.00002 1.90619 A1 1.87958 -0.00000 0.00001 -0.00001 -0.00001 1.87958 A2 1.95506 0.00000 0.00001 0.00000 0.00001 1.95506 A3 1.95505 0.00000 0.00000 -0.00000 0.00000 1.95505 A4 1.89693 0.00000 -0.00000 0.00002 0.00002 1.89695 A5 1.89687 0.00000 -0.00001 0.00002 0.00001 1.89689 A6 1.87901 -0.00000 -0.00001 -0.00003 -0.00003 1.87898 A7 1.91384 -0.00000 -0.00000 -0.00001 -0.00002 1.91382 A8 1.93867 0.00000 -0.00001 0.00001 0.00001 1.93867 A9 1.93876 0.00000 -0.00001 0.00001 0.00001 1.93877 A10 1.88916 0.00000 0.00001 -0.00000 0.00000 1.88916 A11 1.88914 0.00000 0.00001 -0.00000 0.00000 1.88914 A12 1.89288 -0.00000 0.00001 -0.00000 0.00000 1.89288 A13 2.02329 -0.00000 0.00001 -0.00002 -0.00001 2.02328 A14 1.96718 -0.00000 0.00003 -0.00003 -0.00001 1.96717 A15 2.14200 -0.00001 -0.00003 -0.00001 -0.00004 2.14196 A16 2.17401 0.00001 0.00000 0.00004 0.00004 2.17405 A17 2.06793 -0.00000 0.00002 -0.00002 0.00000 2.06793 A18 2.14603 0.00001 0.00001 0.00002 0.00003 2.14606 A19 2.06923 -0.00001 -0.00003 -0.00000 -0.00004 2.06919 A20 2.11143 0.00000 0.00002 0.00001 0.00003 2.11146 A21 2.06912 -0.00001 0.00001 -0.00006 -0.00006 2.06906 A22 2.10264 0.00001 -0.00003 0.00006 0.00003 2.10267 A23 2.10271 -0.00000 0.00000 -0.00001 -0.00001 2.10271 A24 2.09425 0.00001 -0.00002 0.00004 0.00002 2.09427 A25 2.08622 -0.00000 0.00001 -0.00003 -0.00002 2.08620 A26 2.07003 -0.00000 -0.00001 -0.00000 -0.00002 2.07001 A27 2.10575 0.00001 -0.00000 0.00002 0.00002 2.10577 A28 2.10642 -0.00000 0.00002 -0.00002 -0.00000 2.10642 A29 2.10462 0.00000 -0.00000 0.00002 0.00001 2.10464 A30 2.08584 -0.00001 0.00003 -0.00006 -0.00003 2.08581 A31 2.09272 0.00000 -0.00003 0.00004 0.00001 2.09274 A32 2.10835 0.00000 0.00002 -0.00001 0.00001 2.10836 A33 2.08559 -0.00001 0.00000 -0.00004 -0.00004 2.08555 A34 2.08924 0.00001 -0.00002 0.00005 0.00002 2.08927 A35 2.03134 0.00000 0.00017 -0.00000 0.00016 2.03151 A36 2.03060 0.00001 0.00016 0.00002 0.00018 2.03078 A37 1.97134 -0.00000 0.00021 -0.00002 0.00019 1.97152 D1 -3.14153 0.00000 0.00001 0.00001 0.00001 -3.14151 D2 -1.05420 0.00000 0.00001 0.00000 0.00001 -1.05419 D3 1.05430 0.00000 0.00000 0.00001 0.00002 1.05432 D4 1.05679 -0.00000 -0.00000 -0.00001 -0.00001 1.05678 D5 -3.13907 -0.00000 0.00000 -0.00002 -0.00002 -3.13909 D6 -1.03057 -0.00000 -0.00000 -0.00000 -0.00000 -1.03057 D7 -1.05673 0.00000 0.00000 0.00002 0.00002 -1.05670 D8 1.03060 0.00000 0.00000 0.00002 0.00002 1.03062 D9 3.13910 0.00000 0.00000 0.00003 0.00003 3.13913 D10 3.13983 0.00000 0.00009 0.00007 0.00016 3.13999 D11 -1.02188 0.00000 0.00010 0.00008 0.00018 -1.02170 D12 1.01839 0.00000 0.00009 0.00007 0.00016 1.01855 D13 -3.14047 -0.00000 -0.00002 -0.00005 -0.00007 -3.14054 D14 0.00100 0.00000 -0.00001 0.00004 0.00003 0.00102 D15 3.14010 0.00000 -0.00003 0.00004 0.00001 3.14011 D16 -0.00290 0.00000 -0.00002 0.00001 -0.00001 -0.00291 D17 -0.00137 -0.00001 -0.00004 -0.00005 -0.00009 -0.00146 D18 3.13882 -0.00001 -0.00003 -0.00007 -0.00011 3.13871 D19 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D20 -0.00025 -0.00000 -0.00000 -0.00001 -0.00001 -0.00026 D21 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00013 D22 -3.14050 0.00000 -0.00001 0.00001 -0.00000 -3.14050 D23 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 D24 0.00047 0.00000 -0.00000 0.00002 0.00002 0.00049 D25 0.00041 -0.00000 0.00001 -0.00001 0.00000 0.00041 D26 3.14066 -0.00000 0.00001 -0.00000 0.00000 3.14066 D27 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D28 3.13716 -0.00000 -0.00001 -0.00000 -0.00001 3.13714 D29 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.00569 -0.00000 -0.00001 -0.00000 -0.00001 -0.00570 D31 0.00265 -0.00000 0.00000 -0.00001 -0.00001 0.00264 D32 3.09677 0.00000 0.00006 0.00001 0.00007 3.09684 D33 -3.13593 -0.00000 0.00001 -0.00001 0.00000 -3.13593 D34 -0.04181 0.00000 0.00007 0.00001 0.00008 -0.04173 D35 -0.00238 0.00000 0.00000 0.00001 0.00001 -0.00237 D36 3.13576 0.00000 -0.00000 0.00001 0.00001 3.13578 D37 -3.09649 -0.00000 -0.00005 -0.00000 -0.00006 -3.09655 D38 0.04166 -0.00000 -0.00006 -0.00001 -0.00006 0.04160 D39 2.78918 0.00000 0.00040 -0.00001 0.00039 2.78957 D40 0.39801 -0.00001 -0.00036 0.00001 -0.00035 0.39766 D41 -0.40087 0.00001 0.00046 0.00001 0.00047 -0.40041 D42 -2.79204 -0.00000 -0.00030 0.00003 -0.00027 -2.79232 D43 0.00088 -0.00000 -0.00001 -0.00000 -0.00001 0.00087 D44 -3.13937 -0.00000 -0.00000 -0.00001 -0.00001 -3.13939 D45 -3.13726 -0.00000 -0.00001 -0.00000 -0.00001 -3.13727 D46 0.00568 -0.00000 -0.00000 -0.00001 -0.00001 0.00567 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.441028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4447 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3539 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4798 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2119 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3985 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3986 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3817 -DE/DX = 0.0 ! ! R14 R(9,20) 1.0825 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4032 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0846 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4025 -DE/DX = 0.0 ! ! R18 R(11,16) 1.3877 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3834 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0846 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0815 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0087 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.6921 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0165 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.0163 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.6863 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.6828 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6547 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0774 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0829 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.241 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2395 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4542 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9258 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.7109 -DE/DX = 0.0 ! ! A15 A(6,7,21) 122.7275 -DE/DX = 0.0 ! ! A16 A(8,7,21) 124.5616 -DE/DX = 0.0 ! ! A17 A(7,8,9) 118.4835 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.9584 -DE/DX = 0.0 ! ! A19 A(9,8,13) 118.5581 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.9759 -DE/DX = 0.0 ! ! A21 A(8,9,20) 118.5518 -DE/DX = 0.0 ! ! A22 A(10,9,20) 120.4722 -DE/DX = 0.0 ! ! A23 A(9,10,11) 120.4766 -DE/DX = 0.0 ! ! A24 A(9,10,19) 119.9916 -DE/DX = 0.0 ! ! A25 A(11,10,19) 119.5315 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.6037 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.6507 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.6889 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.5859 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.5096 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.9042 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.7996 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.4955 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7049 -DE/DX = 0.0 ! ! A35 A(11,16,17) 116.3875 -DE/DX = 0.0 ! ! A36 A(11,16,18) 116.3447 -DE/DX = 0.0 ! ! A37 A(17,16,18) 112.9494 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9962 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4012 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.4072 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.5494 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.8556 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.0473 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.5461 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.0489 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.8572 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.8989 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.5495 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.3495 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -179.9359 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.057 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 179.9144 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) -0.1661 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) -0.0784 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 179.8411 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 179.9152 -DE/DX = 0.0 ! ! D20 D(7,8,9,20) -0.0141 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) -0.0079 -DE/DX = 0.0 ! ! D22 D(13,8,9,20) -179.9372 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) -179.8962 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0271 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0232 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 179.9466 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) -0.081 -DE/DX = 0.0 ! ! D28 D(8,9,10,19) 179.7458 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 179.847 -DE/DX = 0.0 ! ! D30 D(20,9,10,19) -0.3263 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.1517 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 177.432 -DE/DX = 0.0 ! ! D33 D(19,10,11,12) -179.6758 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) -2.3956 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) -0.1366 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 179.6661 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) -177.4158 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 2.3869 -DE/DX = 0.0 ! ! D39 D(10,11,16,17) 159.8083 -DE/DX = 0.0 ! ! D40 D(10,11,16,18) 22.8044 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) -22.9684 -DE/DX = 0.0 ! ! D42 D(12,11,16,18) -159.9723 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0504 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -179.8728 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) -179.7516 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.3252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056362 0.012025 0.037703 2 6 0 -0.063224 0.006023 1.546388 3 1 0 0.933233 0.015483 1.994002 4 1 0 -0.605337 0.884775 1.900727 5 1 0 -0.586065 -0.886485 1.895312 6 8 0 -1.280945 -0.000748 -0.508783 7 6 0 -1.368368 0.004669 -1.859873 8 6 0 -2.767387 -0.007594 -2.341918 9 6 0 -2.997606 -0.001690 -3.721301 10 6 0 -4.283111 -0.014324 -4.227802 11 6 0 -5.388427 -0.035132 -3.363541 12 6 0 -5.158919 -0.039512 -1.979905 13 6 0 -3.868924 -0.026461 -1.480287 14 1 0 -3.708349 -0.032135 -0.410775 15 1 0 -6.002667 -0.050015 -1.298423 16 7 0 -6.680945 0.005616 -3.866943 17 1 0 -7.411509 -0.322162 -3.253505 18 1 0 -6.800034 -0.302376 -4.820087 19 1 0 -4.443315 -0.005332 -5.300491 20 1 0 -2.144989 0.011870 -4.388071 21 8 0 -0.393314 0.018281 -2.579511 22 1 0 0.594186 -0.862086 -0.333569 23 1 0 0.575029 0.899889 -0.328064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 H 2.143833 1.092417 0.000000 4 H 2.161110 1.091626 1.769623 0.000000 5 H 2.161191 1.091642 1.769620 1.771373 0.000000 6 O 1.444715 2.388853 3.341673 2.654493 2.654630 7 C 2.372911 3.647742 4.488857 3.936866 3.937965 8 C 3.692769 4.736202 5.700467 4.844669 4.846105 9 C 4.843245 6.029860 6.936604 6.173813 6.176142 10 C 6.084921 7.151863 8.119235 7.203698 7.205647 11 C 6.420001 7.243403 8.286689 7.171938 7.172379 12 C 5.592188 6.197010 7.273877 6.053819 6.053567 13 C 4.208759 4.862630 5.927323 4.786712 4.786593 14 H 3.791588 4.137497 5.227763 3.976487 3.974495 15 H 6.204911 6.585824 7.677959 6.343466 6.343438 16 N 7.787015 8.549759 9.608667 8.423298 8.434867 17 H 8.167792 8.783164 9.863318 8.622458 8.568282 18 H 8.408754 9.274250 10.311947 9.216991 9.167943 19 H 6.981670 8.128043 9.061861 8.208526 8.211845 20 H 4.943018 6.289006 7.085642 6.533106 6.535916 21 O 2.655572 4.139101 4.762012 4.568183 4.569442 22 H 1.091406 2.172565 2.510511 3.079360 2.522201 23 H 1.091377 2.172541 2.510473 2.522103 3.079396 6 7 8 9 10 6 O 0.000000 7 C 1.353927 0.000000 8 C 2.360072 1.479788 0.000000 9 C 3.642417 2.473736 1.398475 0.000000 10 C 4.779570 3.755420 2.419509 1.381748 0.000000 11 C 5.002222 4.292258 2.813240 2.417671 1.403247 12 C 4.147817 3.792709 2.418987 2.775818 2.412616 13 C 2.764438 2.529395 1.398623 2.404569 2.778586 14 H 2.429584 2.752591 2.148331 3.386099 3.860100 15 H 4.787548 4.668506 3.399664 3.860449 3.396971 16 N 6.359031 5.679067 4.200215 3.686224 2.424917 17 H 6.724627 6.210361 4.743185 4.450176 3.291031 18 H 7.009897 6.193556 4.742410 3.969408 2.601667 19 H 5.741174 4.614461 3.400279 2.141011 1.084623 20 H 3.974369 2.644802 2.138809 1.082461 2.144281 21 O 2.253035 1.211938 2.386073 2.843663 4.224742 22 H 2.070923 2.632962 4.007967 5.011785 6.298555 23 H 2.070857 2.631473 4.006355 5.009054 6.296449 11 12 13 14 15 11 C 0.000000 12 C 1.402548 0.000000 13 C 2.419836 1.383429 0.000000 14 H 3.397278 2.136909 1.081514 0.000000 15 H 2.154583 1.084638 2.141609 2.460108 0.000000 16 N 1.387688 2.424770 3.688443 4.558821 2.657151 17 H 2.046303 2.603096 3.972612 4.677459 2.425128 18 H 2.045869 3.290742 4.452167 5.391992 3.619613 19 H 2.155435 3.396991 3.863202 4.944716 4.295361 20 H 3.401729 3.858196 3.380626 4.273748 4.942817 21 O 5.056550 4.803526 3.645567 3.961744 5.754189 22 H 6.756940 6.040304 4.683224 4.382532 6.716314 23 H 6.756567 6.040631 4.683425 4.384386 6.716398 16 17 18 19 20 16 N 0.000000 17 H 1.008695 0.000000 18 H 1.008725 1.681806 0.000000 19 H 2.657474 3.619489 2.423457 0.000000 20 H 4.565798 5.397689 4.685598 2.472875 0.000000 21 O 6.418095 7.058698 6.794781 4.879221 2.517796 22 H 8.134198 8.538659 8.666984 7.126063 4.970500 23 H 8.122349 8.592811 8.718673 7.122376 4.966965 21 22 23 21 O 0.000000 22 H 2.606619 0.000000 23 H 2.604599 1.762088 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457619 0.016759 0.003814 2 6 0 -4.227395 -1.286274 -0.000227 3 1 0 -5.300038 -1.079372 0.001554 4 1 0 -3.994801 -1.876894 -0.888323 5 1 0 -3.993153 -1.883482 0.883037 6 8 0 -2.049258 -0.305288 0.001199 7 6 0 -1.200768 0.749786 0.002096 8 6 0 0.221011 0.339544 -0.002238 9 6 0 1.202581 1.335662 -0.003639 10 6 0 2.545569 1.010693 -0.005902 11 6 0 2.952889 -0.332137 -0.005134 12 6 0 1.969443 -1.332124 -0.005292 13 6 0 0.626737 -0.998937 -0.003345 14 1 0 -0.119656 -1.781605 -0.001410 15 1 0 2.267823 -2.374901 -0.010208 16 7 0 4.299400 -0.663009 -0.060887 17 1 0 4.546886 -1.588999 0.253374 18 1 0 4.947464 0.044403 0.250733 19 1 0 3.293458 1.796213 -0.011131 20 1 0 0.888460 2.371542 -0.001739 21 8 0 -1.584643 1.899316 0.005924 22 1 0 -3.677003 0.618823 0.887306 23 1 0 -3.678722 0.625288 -0.874770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045768 0.4408082 0.3788805 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15975 -19.09856 -14.33721 -10.29177 -10.22949 Alpha occ. eigenvalues -- -10.22414 -10.18306 -10.18058 -10.17849 -10.17686 Alpha occ. eigenvalues -- -10.17633 -10.16746 -1.09852 -1.01049 -0.93969 Alpha occ. eigenvalues -- -0.85589 -0.78221 -0.75829 -0.74740 -0.66109 Alpha occ. eigenvalues -- -0.62861 -0.61455 -0.56928 -0.54382 -0.53005 Alpha occ. eigenvalues -- -0.51383 -0.49184 -0.46809 -0.45205 -0.43991 Alpha occ. eigenvalues -- -0.43128 -0.42663 -0.41610 -0.40091 -0.39661 Alpha occ. eigenvalues -- -0.38191 -0.36501 -0.35757 -0.34674 -0.32306 Alpha occ. eigenvalues -- -0.30144 -0.27415 -0.26500 -0.22371 Alpha virt. eigenvalues -- -0.04111 -0.01984 -0.00930 0.00735 0.01718 Alpha virt. eigenvalues -- 0.02336 0.03378 0.03771 0.04542 0.04853 Alpha virt. eigenvalues -- 0.05250 0.06440 0.06874 0.07204 0.07847 Alpha virt. eigenvalues -- 0.08285 0.08458 0.08884 0.09851 0.10541 Alpha virt. eigenvalues -- 0.11164 0.11909 0.13258 0.13661 0.13990 Alpha virt. eigenvalues -- 0.14259 0.14703 0.14909 0.15656 0.16167 Alpha virt. eigenvalues -- 0.16617 0.16869 0.17128 0.18352 0.18872 Alpha virt. eigenvalues -- 0.19353 0.19655 0.19784 0.20413 0.20624 Alpha virt. eigenvalues -- 0.21081 0.21284 0.21902 0.22207 0.22648 Alpha virt. eigenvalues -- 0.22976 0.23226 0.24444 0.24535 0.24788 Alpha virt. eigenvalues -- 0.25563 0.26619 0.27278 0.27510 0.28201 Alpha virt. eigenvalues -- 0.28648 0.28965 0.29625 0.30209 0.31162 Alpha virt. eigenvalues -- 0.31805 0.32032 0.32592 0.33218 0.34994 Alpha virt. eigenvalues -- 0.36211 0.37672 0.37884 0.39484 0.39978 Alpha virt. eigenvalues -- 0.41018 0.45026 0.45868 0.47240 0.47754 Alpha virt. eigenvalues -- 0.48740 0.50326 0.50552 0.51025 0.52029 Alpha virt. eigenvalues -- 0.52208 0.52970 0.53191 0.53956 0.54227 Alpha virt. eigenvalues -- 0.55751 0.57082 0.58544 0.58825 0.59050 Alpha virt. eigenvalues -- 0.60650 0.61284 0.61672 0.62195 0.62414 Alpha virt. eigenvalues -- 0.63750 0.64545 0.65446 0.66141 0.66898 Alpha virt. eigenvalues -- 0.67483 0.67877 0.68482 0.69266 0.71000 Alpha virt. eigenvalues -- 0.71647 0.72586 0.72769 0.73422 0.75104 Alpha virt. eigenvalues -- 0.75372 0.76348 0.76920 0.78082 0.79820 Alpha virt. eigenvalues -- 0.80713 0.81854 0.82119 0.82913 0.83765 Alpha virt. eigenvalues -- 0.83899 0.84478 0.85750 0.86502 0.87030 Alpha virt. eigenvalues -- 0.87992 0.90793 0.91143 0.93413 0.94146 Alpha virt. eigenvalues -- 0.94838 0.97950 0.99959 1.01832 1.02249 Alpha virt. eigenvalues -- 1.04642 1.05099 1.09010 1.11282 1.12754 Alpha virt. eigenvalues -- 1.13547 1.14030 1.15145 1.15943 1.17244 Alpha virt. eigenvalues -- 1.18024 1.19304 1.20257 1.21978 1.22971 Alpha virt. eigenvalues -- 1.23734 1.24901 1.25513 1.26828 1.28091 Alpha virt. eigenvalues -- 1.29693 1.31874 1.33365 1.33478 1.34339 Alpha virt. eigenvalues -- 1.34696 1.37474 1.38957 1.39458 1.43274 Alpha virt. eigenvalues -- 1.44492 1.45388 1.46862 1.48232 1.49693 Alpha virt. eigenvalues -- 1.51142 1.52788 1.55445 1.56018 1.59729 Alpha virt. eigenvalues -- 1.61781 1.63164 1.65657 1.67006 1.71592 Alpha virt. eigenvalues -- 1.72078 1.72488 1.73954 1.75711 1.77267 Alpha virt. eigenvalues -- 1.78153 1.79564 1.80429 1.81254 1.84589 Alpha virt. eigenvalues -- 1.86142 1.88070 1.91823 1.92553 1.96212 Alpha virt. eigenvalues -- 1.98839 2.00486 2.02928 2.08599 2.11874 Alpha virt. eigenvalues -- 2.12861 2.14043 2.16416 2.19544 2.21704 Alpha virt. eigenvalues -- 2.22122 2.24661 2.27623 2.30129 2.31063 Alpha virt. eigenvalues -- 2.31986 2.36768 2.39085 2.39195 2.46440 Alpha virt. eigenvalues -- 2.49433 2.49538 2.53376 2.55506 2.57192 Alpha virt. eigenvalues -- 2.58807 2.59701 2.64394 2.64863 2.66758 Alpha virt. eigenvalues -- 2.68538 2.69941 2.73178 2.73815 2.76408 Alpha virt. eigenvalues -- 2.77101 2.78532 2.78848 2.79905 2.81765 Alpha virt. eigenvalues -- 2.82228 2.83315 2.85225 2.89384 2.91397 Alpha virt. eigenvalues -- 2.94408 2.95012 3.05725 3.06511 3.10843 Alpha virt. eigenvalues -- 3.11421 3.11933 3.13832 3.14194 3.17293 Alpha virt. eigenvalues -- 3.19921 3.22300 3.23236 3.24278 3.30589 Alpha virt. eigenvalues -- 3.30896 3.31492 3.33860 3.35966 3.36428 Alpha virt. eigenvalues -- 3.37602 3.38064 3.40512 3.40829 3.42463 Alpha virt. eigenvalues -- 3.42573 3.44335 3.45567 3.46579 3.47511 Alpha virt. eigenvalues -- 3.51835 3.53680 3.55351 3.55943 3.57535 Alpha virt. eigenvalues -- 3.58561 3.59564 3.60211 3.62460 3.64603 Alpha virt. eigenvalues -- 3.64938 3.65187 3.67817 3.71411 3.74178 Alpha virt. eigenvalues -- 3.78789 3.79277 3.79939 3.82793 3.87758 Alpha virt. eigenvalues -- 3.91814 3.92707 3.94677 3.97248 3.97737 Alpha virt. eigenvalues -- 4.03448 4.04279 4.08293 4.11359 4.16601 Alpha virt. eigenvalues -- 4.20349 4.20812 4.23039 4.23742 4.36233 Alpha virt. eigenvalues -- 4.50816 4.54073 4.66163 4.80641 4.82950 Alpha virt. eigenvalues -- 4.86396 4.97544 5.01341 5.01999 5.05189 Alpha virt. eigenvalues -- 5.08667 5.11739 5.29971 5.34746 5.38117 Alpha virt. eigenvalues -- 5.40718 5.47018 5.87567 6.14376 6.78798 Alpha virt. eigenvalues -- 6.92300 6.95384 7.02450 7.07725 7.13211 Alpha virt. eigenvalues -- 7.24956 7.30098 7.48978 7.54892 23.71194 Alpha virt. eigenvalues -- 23.92851 23.97827 24.03501 24.05096 24.05986 Alpha virt. eigenvalues -- 24.17089 24.18202 24.24676 35.70274 50.03011 Alpha virt. eigenvalues -- 50.08703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219050 0.057479 -0.051074 -0.035511 -0.035145 0.211808 2 C 0.057479 5.283738 0.409865 0.419922 0.419321 -0.077151 3 H -0.051074 0.409865 0.556021 -0.027248 -0.027322 0.011403 4 H -0.035511 0.419922 -0.027248 0.558803 -0.033885 -0.000456 5 H -0.035145 0.419321 -0.027322 -0.033885 0.559488 -0.000451 6 O 0.211808 -0.077151 0.011403 -0.000456 -0.000451 8.538799 7 C 0.044897 0.139859 0.005896 -0.007842 -0.008878 0.183829 8 C -0.354225 -0.113251 0.002975 0.005452 0.006527 -0.343735 9 C -0.025409 0.017374 0.000254 0.000232 0.000177 -0.117097 10 C -0.005260 -0.000746 0.000039 -0.000160 -0.000178 -0.029966 11 C -0.002289 0.002219 -0.000033 0.000103 0.000146 0.015892 12 C -0.011317 0.005024 0.000136 -0.001076 -0.001221 0.095001 13 C 0.043739 0.017232 -0.001643 -0.001627 -0.001387 0.177559 14 H -0.000246 0.000295 -0.000012 0.000050 0.000047 0.002477 15 H 0.000258 -0.000036 -0.000000 0.000000 0.000000 0.000272 16 N 0.000088 0.000014 0.000000 0.000000 -0.000000 -0.000044 17 H 0.000005 -0.000000 -0.000000 -0.000000 0.000000 0.000002 18 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 19 H 0.000027 0.000004 -0.000000 0.000000 0.000000 0.000046 20 H 0.002299 -0.000205 -0.000000 0.000000 0.000000 0.000808 21 O -0.068962 0.006670 0.000526 -0.000211 -0.000211 -0.102795 22 H 0.429680 -0.038373 -0.003417 0.006936 -0.007639 -0.041429 23 H 0.430169 -0.039227 -0.003426 -0.007606 0.006937 -0.041319 7 8 9 10 11 12 1 C 0.044897 -0.354225 -0.025409 -0.005260 -0.002289 -0.011317 2 C 0.139859 -0.113251 0.017374 -0.000746 0.002219 0.005024 3 H 0.005896 0.002975 0.000254 0.000039 -0.000033 0.000136 4 H -0.007842 0.005452 0.000232 -0.000160 0.000103 -0.001076 5 H -0.008878 0.006527 0.000177 -0.000178 0.000146 -0.001221 6 O 0.183829 -0.343735 -0.117097 -0.029966 0.015892 0.095001 7 C 8.769990 -3.914303 0.118631 0.336558 -0.329591 0.611279 8 C -3.914303 10.496556 -0.416255 0.174523 -0.470519 -0.199422 9 C 0.118631 -0.416255 8.633457 -2.012478 0.818468 -1.447883 10 C 0.336558 0.174523 -2.012478 7.771814 -0.385122 1.166701 11 C -0.329591 -0.470519 0.818468 -0.385122 5.849383 -0.495964 12 C 0.611279 -0.199422 -1.447883 1.166701 -0.495964 9.791270 13 C -0.483926 -0.043169 0.584571 -1.238336 0.807810 -3.723725 14 H -0.029225 -0.058841 0.009894 -0.003768 0.041331 -0.067138 15 H 0.005219 0.035756 0.000231 -0.023535 -0.139398 0.417951 16 N 0.029404 0.013789 -0.008309 -0.063211 0.157055 -0.044782 17 H 0.000748 0.001621 -0.001943 0.031957 -0.022632 -0.032986 18 H -0.000703 0.000840 0.002454 -0.028225 -0.020596 0.034765 19 H 0.001847 0.046349 0.015873 0.451627 -0.152956 -0.017022 20 H 0.026920 -0.122097 0.485379 -0.108796 0.047595 -0.015518 21 O 0.361122 0.005588 -0.076980 0.027058 -0.001689 0.031078 22 H -0.019619 0.026489 -0.000436 -0.001220 0.000267 -0.001641 23 H -0.025373 0.033649 -0.001055 -0.001473 0.000442 -0.002288 13 14 15 16 17 18 1 C 0.043739 -0.000246 0.000258 0.000088 0.000005 -0.000002 2 C 0.017232 0.000295 -0.000036 0.000014 -0.000000 0.000000 3 H -0.001643 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001627 0.000050 0.000000 0.000000 -0.000000 -0.000000 5 H -0.001387 0.000047 0.000000 -0.000000 0.000000 -0.000000 6 O 0.177559 0.002477 0.000272 -0.000044 0.000002 -0.000001 7 C -0.483926 -0.029225 0.005219 0.029404 0.000748 -0.000703 8 C -0.043169 -0.058841 0.035756 0.013789 0.001621 0.000840 9 C 0.584571 0.009894 0.000231 -0.008309 -0.001943 0.002454 10 C -1.238336 -0.003768 -0.023535 -0.063211 0.031957 -0.028225 11 C 0.807810 0.041331 -0.139398 0.157055 -0.022632 -0.020596 12 C -3.723725 -0.067138 0.417951 -0.044782 -0.032986 0.034765 13 C 9.936597 0.445821 0.041285 -0.006364 0.005299 -0.006045 14 H 0.445821 0.555834 -0.006731 -0.001002 -0.000044 0.000035 15 H 0.041285 -0.006731 0.596543 -0.006809 0.006994 -0.000136 16 N -0.006364 -0.001002 -0.006809 6.693324 0.365019 0.364487 17 H 0.005299 -0.000044 0.006994 0.365019 0.457812 -0.035518 18 H -0.006045 0.000035 -0.000136 0.364487 -0.035518 0.457608 19 H -0.007262 0.000087 -0.000360 -0.006877 -0.000128 0.007026 20 H 0.022040 -0.000411 0.000093 -0.000889 0.000031 -0.000041 21 O 0.009227 -0.000046 0.000002 -0.000076 -0.000000 0.000002 22 H -0.003062 -0.000040 0.000000 0.000000 -0.000000 0.000000 23 H -0.002590 -0.000047 0.000000 -0.000001 0.000000 -0.000000 19 20 21 22 23 1 C 0.000027 0.002299 -0.068962 0.429680 0.430169 2 C 0.000004 -0.000205 0.006670 -0.038373 -0.039227 3 H -0.000000 -0.000000 0.000526 -0.003417 -0.003426 4 H 0.000000 0.000000 -0.000211 0.006936 -0.007606 5 H 0.000000 0.000000 -0.000211 -0.007639 0.006937 6 O 0.000046 0.000808 -0.102795 -0.041429 -0.041319 7 C 0.001847 0.026920 0.361122 -0.019619 -0.025373 8 C 0.046349 -0.122097 0.005588 0.026489 0.033649 9 C 0.015873 0.485379 -0.076980 -0.000436 -0.001055 10 C 0.451627 -0.108796 0.027058 -0.001220 -0.001473 11 C -0.152956 0.047595 -0.001689 0.000267 0.000442 12 C -0.017022 -0.015518 0.031078 -0.001641 -0.002288 13 C -0.007262 0.022040 0.009227 -0.003062 -0.002590 14 H 0.000087 -0.000411 -0.000046 -0.000040 -0.000047 15 H -0.000360 0.000093 0.000002 0.000000 0.000000 16 N -0.006877 -0.000889 -0.000076 0.000000 -0.000001 17 H -0.000128 0.000031 -0.000000 -0.000000 0.000000 18 H 0.007026 -0.000041 0.000002 0.000000 -0.000000 19 H 0.593311 -0.005966 0.000051 0.000000 0.000000 20 H -0.005966 0.540593 0.008169 0.000007 0.000007 21 O 0.000051 0.008169 8.286243 -0.001722 -0.001714 22 H 0.000000 0.000007 -0.001722 0.568509 -0.043029 23 H 0.000000 0.000007 -0.001714 -0.043029 0.567882 Mulliken charges: 1 1 C 0.149941 2 C -0.510027 3 H 0.127058 4 H 0.124123 5 H 0.123676 6 O -0.483451 7 C 0.183264 8 C 1.185702 9 C -0.579152 10 C -0.057804 11 C 0.280078 12 C -0.091223 13 C -0.572045 14 H 0.111682 15 H 0.072400 16 N -0.484815 17 H 0.223764 18 H 0.224052 19 H 0.074324 20 H 0.119981 21 O -0.481330 22 H 0.129739 23 H 0.130062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409742 2 C -0.135169 6 O -0.483451 7 C 0.183264 8 C 1.185702 9 C -0.459172 10 C 0.016520 11 C 0.280078 12 C -0.018823 13 C -0.460363 16 N -0.036999 21 O -0.481330 Electronic spatial extent (au): = 2854.8084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2882 Y= -2.5144 Z= 0.8575 Tot= 3.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0312 YY= -71.8848 ZZ= -74.4405 XY= 2.9349 XZ= 4.5723 YZ= -0.8064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0876 YY= -6.7660 ZZ= -9.3216 XY= 2.9349 XZ= 4.5723 YZ= -0.8064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4277 YYY= -16.2607 ZZZ= 0.6244 XYY= 24.7097 XXY= -12.5533 XXZ= 23.0666 XZZ= -15.1795 YZZ= 2.0144 YYZ= 1.1068 XYZ= -3.7335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2554.9232 YYYY= -589.6004 ZZZZ= -96.5109 XXXY= -29.4730 XXXZ= 116.2643 YYYX= -6.5449 YYYZ= -2.3500 ZZZX= 3.5066 ZZZY= -0.5830 XXYY= -583.3909 XXZZ= -568.4734 YYZZ= -119.5409 XXYZ= -17.9948 YYXZ= 6.1955 ZZXY= -2.1495 N-N= 6.630246617513D+02 E-N=-2.621032489045D+03 KE= 5.527482125991D+02 B after Tr= -0.054286 -0.005998 0.029180 Rot= 0.999998 0.000154 0.001343 0.001710 Ang= 0.25 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 N,11,B15,10,A14,9,D13,0 H,16,B16,11,A15,10,D14,0 H,16,B17,11,A16,10,D15,0 H,10,B18,11,A17,12,D16,0 H,9,B19,10,A18,11,D17,0 O,7,B20,8,A19,9,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51342905 B2=1.09241673 B3=1.09162556 B4=1.09164218 B5=1.44471523 B6=1.353927 B7=1.4797883 B8=1.39847544 B9=1.38174779 B10=1.40324693 B11=1.40254789 B12=1.39862318 B13=1.08151437 B14=1.08463778 B15=1.38768775 B16=1.00869534 B17=1.00872466 B18=1.08462324 B19=1.08246143 B20=1.21193761 B21=1.09140645 B22=1.09137703 A1=109.6547407 A2=111.07735366 A3=111.08285259 A4=107.69213108 A5=115.92578119 A6=112.71090866 A7=118.48352496 A8=120.97590862 A9=120.47664524 A10=118.60372464 A11=118.55807207 A12=119.49552964 A13=119.90422076 A14=120.65066609 A15=116.38745729 A16=116.34473121 A17=119.53153014 A18=120.47223863 A19=124.56161665 A20=112.01646005 A21=112.01631057 D1=119.59504212 D2=-119.59664949 D3=-179.99619457 D4=179.89892946 D5=-179.93594176 D6=179.9143868 D7=179.91520439 D8=-0.08095277 D9=0.15171688 D10=-0.00790666 D11=179.94659433 D12=-179.75157309 D13=177.43195081 D14=159.8083194 D15=22.80442887 D16=-179.67581341 D17=179.84696822 D18=-0.07842239 D19=60.54937681 D20=-60.54612893 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C9H11N1O2\BESSELMAN\11- May-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H11O2 N benzocaine\\0,1\C,0.056362362,0.0120250196,0.0377031414\C,-0.0632241 345,0.0060233286,1.5463881753\H,0.9332330521,0.0154832901,1.9940017236 \H,-0.6053369913,0.8847748254,1.9007267486\H,-0.5860651952,-0.88648545 84,1.8953121566\O,-1.2809454626,-0.0007483572,-0.5087826407\C,-1.36836 75591,0.004668592,-1.8598734449\C,-2.7673873334,-0.0075941023,-2.34191 77363\C,-2.9976061421,-0.0016898463,-3.7213009259\C,-4.2831113917,-0.0 143236189,-4.2278022566\C,-5.3884265954,-0.0351324828,-3.3635411567\C, -5.1589193692,-0.0395117311,-1.9799054284\C,-3.8689242061,-0.026461317 3,-1.4802870981\H,-3.708349225,-0.0321352289,-0.4107746811\H,-6.002667 1362,-0.0500153041,-1.2984228538\N,-6.6809450287,0.0056159431,-3.86694 25335\H,-7.41150864,-0.3221615803,-3.2535054921\H,-6.8000337288,-0.302 3763805,-4.8200868318\H,-4.4433152043,-0.0053316967,-5.3004911458\H,-2 .1449890575,0.0118703339,-4.3880714879\O,-0.3933144527,0.0182814804,-2 .5795114828\H,0.5941861711,-0.8620864547,-0.3335686162\H,0.5750293185, 0.8998891709,-0.3280640752\\Version=ES64L-G16RevC.01\State=1-A\HF=-554 .980893\RMSD=7.438e-09\RMSF=2.043e-05\Dipole=-1.3006147,-0.3569308,0.2 896534\Quadrupole=4.2007154,-6.8594749,2.6587595,3.2307275,8.7296226,1 .5316088\PG=C01 [X(C9H11N1O2)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 3 hours 36 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 18 minutes 7.7 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 17:39:23 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.chk" ------------------- C9H11O2N benzocaine ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.056362362,0.0120250196,0.0377031414 C,0,-0.0632241345,0.0060233286,1.5463881753 H,0,0.9332330521,0.0154832901,1.9940017236 H,0,-0.6053369913,0.8847748254,1.9007267486 H,0,-0.5860651952,-0.8864854584,1.8953121566 O,0,-1.2809454626,-0.0007483572,-0.5087826407 C,0,-1.3683675591,0.004668592,-1.8598734449 C,0,-2.7673873334,-0.0075941023,-2.3419177363 C,0,-2.9976061421,-0.0016898463,-3.7213009259 C,0,-4.2831113917,-0.0143236189,-4.2278022566 C,0,-5.3884265954,-0.0351324828,-3.3635411567 C,0,-5.1589193692,-0.0395117311,-1.9799054284 C,0,-3.8689242061,-0.0264613173,-1.4802870981 H,0,-3.708349225,-0.0321352289,-0.4107746811 H,0,-6.0026671362,-0.0500153041,-1.2984228538 N,0,-6.6809450287,0.0056159431,-3.8669425335 H,0,-7.41150864,-0.3221615803,-3.2535054921 H,0,-6.8000337288,-0.3023763805,-4.8200868318 H,0,-4.4433152043,-0.0053316967,-5.3004911458 H,0,-2.1449890575,0.0118703339,-4.3880714879 O,0,-0.3933144527,0.0182814804,-2.5795114828 H,0,0.5941861711,-0.8620864547,-0.3335686162 H,0,0.5750293185,0.8998891709,-0.3280640752 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4447 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0924 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3539 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4798 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2119 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3985 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.3986 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3817 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.0825 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4032 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4025 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.3877 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0846 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0815 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0087 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.6921 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.0165 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.0163 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.6863 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.6828 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.6595 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6547 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0774 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0829 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.241 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2395 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4542 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.9258 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.7109 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 122.7275 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 124.5616 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 118.4835 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.9584 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 118.5581 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.9759 calculate D2E/DX2 analytically ! ! A21 A(8,9,20) 118.5518 calculate D2E/DX2 analytically ! ! A22 A(10,9,20) 120.4722 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 120.4766 calculate D2E/DX2 analytically ! ! A24 A(9,10,19) 119.9916 calculate D2E/DX2 analytically ! ! A25 A(11,10,19) 119.5315 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.6037 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 120.6507 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 120.6889 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.5859 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.5096 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.9042 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 120.7996 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.4955 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 119.7049 calculate D2E/DX2 analytically ! ! A35 A(11,16,17) 116.3875 calculate D2E/DX2 analytically ! ! A36 A(11,16,18) 116.3447 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 112.9494 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.9962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.4012 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.4072 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.5494 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.8556 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -59.0473 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.5461 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 59.0489 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.8572 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.8989 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -58.5495 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.3495 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -179.9359 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) 0.057 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 179.9144 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) -0.1661 calculate D2E/DX2 analytically ! ! D17 D(21,7,8,9) -0.0784 calculate D2E/DX2 analytically ! ! D18 D(21,7,8,13) 179.8411 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 179.9152 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,20) -0.0141 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) -0.0079 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,20) -179.9372 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) -179.8962 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0271 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 0.0232 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 179.9466 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) -0.081 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,19) 179.7458 calculate D2E/DX2 analytically ! ! D29 D(20,9,10,11) 179.847 calculate D2E/DX2 analytically ! ! D30 D(20,9,10,19) -0.3263 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.1517 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,16) 177.432 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,12) -179.6758 calculate D2E/DX2 analytically ! ! D34 D(19,10,11,16) -2.3956 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) -0.1366 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,15) 179.6661 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) -177.4158 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,15) 2.3869 calculate D2E/DX2 analytically ! ! D39 D(10,11,16,17) 159.8083 calculate D2E/DX2 analytically ! ! D40 D(10,11,16,18) 22.8044 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,17) -22.9684 calculate D2E/DX2 analytically ! ! D42 D(12,11,16,18) -159.9723 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,8) 0.0504 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) -179.8728 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,8) -179.7516 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) 0.3252 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056362 0.012025 0.037703 2 6 0 -0.063224 0.006023 1.546388 3 1 0 0.933233 0.015483 1.994002 4 1 0 -0.605337 0.884775 1.900727 5 1 0 -0.586065 -0.886485 1.895312 6 8 0 -1.280945 -0.000748 -0.508783 7 6 0 -1.368368 0.004669 -1.859873 8 6 0 -2.767387 -0.007594 -2.341918 9 6 0 -2.997606 -0.001690 -3.721301 10 6 0 -4.283111 -0.014324 -4.227802 11 6 0 -5.388427 -0.035132 -3.363541 12 6 0 -5.158919 -0.039512 -1.979905 13 6 0 -3.868924 -0.026461 -1.480287 14 1 0 -3.708349 -0.032135 -0.410775 15 1 0 -6.002667 -0.050015 -1.298423 16 7 0 -6.680945 0.005616 -3.866943 17 1 0 -7.411509 -0.322162 -3.253505 18 1 0 -6.800034 -0.302376 -4.820087 19 1 0 -4.443315 -0.005332 -5.300491 20 1 0 -2.144989 0.011870 -4.388071 21 8 0 -0.393314 0.018281 -2.579511 22 1 0 0.594186 -0.862086 -0.333569 23 1 0 0.575029 0.899889 -0.328064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 H 2.143833 1.092417 0.000000 4 H 2.161110 1.091626 1.769623 0.000000 5 H 2.161191 1.091642 1.769620 1.771373 0.000000 6 O 1.444715 2.388853 3.341673 2.654493 2.654630 7 C 2.372911 3.647742 4.488857 3.936866 3.937965 8 C 3.692769 4.736202 5.700467 4.844669 4.846105 9 C 4.843245 6.029860 6.936604 6.173813 6.176142 10 C 6.084921 7.151863 8.119235 7.203698 7.205647 11 C 6.420001 7.243403 8.286689 7.171938 7.172379 12 C 5.592188 6.197010 7.273877 6.053819 6.053567 13 C 4.208759 4.862630 5.927323 4.786712 4.786593 14 H 3.791588 4.137497 5.227763 3.976487 3.974495 15 H 6.204911 6.585824 7.677959 6.343466 6.343438 16 N 7.787015 8.549759 9.608667 8.423298 8.434867 17 H 8.167792 8.783164 9.863318 8.622458 8.568282 18 H 8.408754 9.274250 10.311947 9.216991 9.167943 19 H 6.981670 8.128043 9.061861 8.208526 8.211845 20 H 4.943018 6.289006 7.085642 6.533106 6.535916 21 O 2.655572 4.139101 4.762012 4.568183 4.569442 22 H 1.091406 2.172565 2.510511 3.079360 2.522201 23 H 1.091377 2.172541 2.510473 2.522103 3.079396 6 7 8 9 10 6 O 0.000000 7 C 1.353927 0.000000 8 C 2.360072 1.479788 0.000000 9 C 3.642417 2.473736 1.398475 0.000000 10 C 4.779570 3.755420 2.419509 1.381748 0.000000 11 C 5.002222 4.292258 2.813240 2.417671 1.403247 12 C 4.147817 3.792709 2.418987 2.775818 2.412616 13 C 2.764438 2.529395 1.398623 2.404569 2.778586 14 H 2.429584 2.752591 2.148331 3.386099 3.860100 15 H 4.787548 4.668506 3.399664 3.860449 3.396971 16 N 6.359031 5.679067 4.200215 3.686224 2.424917 17 H 6.724627 6.210361 4.743185 4.450176 3.291031 18 H 7.009897 6.193556 4.742410 3.969408 2.601667 19 H 5.741174 4.614461 3.400279 2.141011 1.084623 20 H 3.974369 2.644802 2.138809 1.082461 2.144281 21 O 2.253035 1.211938 2.386073 2.843663 4.224742 22 H 2.070923 2.632962 4.007967 5.011785 6.298555 23 H 2.070857 2.631473 4.006355 5.009054 6.296449 11 12 13 14 15 11 C 0.000000 12 C 1.402548 0.000000 13 C 2.419836 1.383429 0.000000 14 H 3.397278 2.136909 1.081514 0.000000 15 H 2.154583 1.084638 2.141609 2.460108 0.000000 16 N 1.387688 2.424770 3.688443 4.558821 2.657151 17 H 2.046303 2.603096 3.972612 4.677459 2.425128 18 H 2.045869 3.290742 4.452167 5.391992 3.619613 19 H 2.155435 3.396991 3.863202 4.944716 4.295361 20 H 3.401729 3.858196 3.380626 4.273748 4.942817 21 O 5.056550 4.803526 3.645567 3.961744 5.754189 22 H 6.756940 6.040304 4.683224 4.382532 6.716314 23 H 6.756567 6.040631 4.683425 4.384386 6.716398 16 17 18 19 20 16 N 0.000000 17 H 1.008695 0.000000 18 H 1.008725 1.681806 0.000000 19 H 2.657474 3.619489 2.423457 0.000000 20 H 4.565798 5.397689 4.685598 2.472875 0.000000 21 O 6.418095 7.058698 6.794781 4.879221 2.517796 22 H 8.134198 8.538659 8.666984 7.126063 4.970500 23 H 8.122349 8.592811 8.718673 7.122376 4.966965 21 22 23 21 O 0.000000 22 H 2.606619 0.000000 23 H 2.604599 1.762088 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.457619 0.016759 0.003814 2 6 0 -4.227395 -1.286274 -0.000227 3 1 0 -5.300038 -1.079372 0.001554 4 1 0 -3.994801 -1.876894 -0.888323 5 1 0 -3.993153 -1.883482 0.883037 6 8 0 -2.049258 -0.305288 0.001199 7 6 0 -1.200768 0.749786 0.002096 8 6 0 0.221011 0.339544 -0.002238 9 6 0 1.202581 1.335662 -0.003639 10 6 0 2.545569 1.010693 -0.005902 11 6 0 2.952889 -0.332137 -0.005134 12 6 0 1.969443 -1.332124 -0.005292 13 6 0 0.626737 -0.998937 -0.003345 14 1 0 -0.119656 -1.781605 -0.001410 15 1 0 2.267823 -2.374901 -0.010208 16 7 0 4.299400 -0.663009 -0.060887 17 1 0 4.546886 -1.588999 0.253374 18 1 0 4.947464 0.044403 0.250733 19 1 0 3.293458 1.796213 -0.011131 20 1 0 0.888460 2.371542 -0.001739 21 8 0 -1.584643 1.899316 0.005924 22 1 0 -3.677003 0.618823 0.887306 23 1 0 -3.678722 0.625288 -0.874770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045768 0.4408082 0.3788805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0246617513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/611579/Gau-25107.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) = -554.980892983 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 390 NOA= 44 NOB= 44 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.18323180D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.11D-14 1.39D-09 XBig12= 2.23D+02 1.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.11D-14 1.39D-09 XBig12= 5.62D+01 1.41D+00. 69 vectors produced by pass 2 Test12= 2.11D-14 1.39D-09 XBig12= 7.37D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 2.11D-14 1.39D-09 XBig12= 2.99D-03 6.56D-03. 69 vectors produced by pass 4 Test12= 2.11D-14 1.39D-09 XBig12= 6.90D-06 2.83D-04. 66 vectors produced by pass 5 Test12= 2.11D-14 1.39D-09 XBig12= 1.24D-08 9.38D-06. 21 vectors produced by pass 6 Test12= 2.11D-14 1.39D-09 XBig12= 2.12D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 2.11D-14 1.39D-09 XBig12= 2.59D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 72 vectors. Isotropic polarizability for W= 0.000000 129.62 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15975 -19.09856 -14.33721 -10.29177 -10.22949 Alpha occ. eigenvalues -- -10.22414 -10.18306 -10.18058 -10.17849 -10.17686 Alpha occ. eigenvalues -- -10.17633 -10.16746 -1.09852 -1.01049 -0.93969 Alpha occ. eigenvalues -- -0.85589 -0.78221 -0.75829 -0.74740 -0.66109 Alpha occ. eigenvalues -- -0.62861 -0.61455 -0.56928 -0.54382 -0.53005 Alpha occ. eigenvalues -- -0.51383 -0.49184 -0.46809 -0.45205 -0.43991 Alpha occ. eigenvalues -- -0.43128 -0.42663 -0.41610 -0.40091 -0.39661 Alpha occ. eigenvalues -- -0.38191 -0.36501 -0.35757 -0.34674 -0.32306 Alpha occ. eigenvalues -- -0.30144 -0.27415 -0.26500 -0.22371 Alpha virt. eigenvalues -- -0.04111 -0.01984 -0.00930 0.00735 0.01718 Alpha virt. eigenvalues -- 0.02336 0.03378 0.03771 0.04542 0.04853 Alpha virt. eigenvalues -- 0.05250 0.06440 0.06874 0.07204 0.07847 Alpha virt. eigenvalues -- 0.08285 0.08458 0.08884 0.09851 0.10541 Alpha virt. eigenvalues -- 0.11164 0.11909 0.13258 0.13661 0.13990 Alpha virt. eigenvalues -- 0.14259 0.14703 0.14909 0.15656 0.16167 Alpha virt. eigenvalues -- 0.16617 0.16869 0.17128 0.18352 0.18872 Alpha virt. eigenvalues -- 0.19353 0.19655 0.19784 0.20413 0.20624 Alpha virt. eigenvalues -- 0.21081 0.21284 0.21902 0.22207 0.22648 Alpha virt. eigenvalues -- 0.22976 0.23226 0.24444 0.24535 0.24788 Alpha virt. eigenvalues -- 0.25563 0.26619 0.27278 0.27510 0.28201 Alpha virt. eigenvalues -- 0.28648 0.28965 0.29625 0.30209 0.31162 Alpha virt. eigenvalues -- 0.31805 0.32032 0.32592 0.33218 0.34994 Alpha virt. eigenvalues -- 0.36211 0.37672 0.37884 0.39484 0.39978 Alpha virt. eigenvalues -- 0.41018 0.45026 0.45868 0.47240 0.47754 Alpha virt. eigenvalues -- 0.48740 0.50326 0.50552 0.51025 0.52029 Alpha virt. eigenvalues -- 0.52208 0.52970 0.53191 0.53956 0.54227 Alpha virt. eigenvalues -- 0.55751 0.57082 0.58544 0.58825 0.59050 Alpha virt. eigenvalues -- 0.60650 0.61284 0.61672 0.62195 0.62414 Alpha virt. eigenvalues -- 0.63750 0.64545 0.65446 0.66141 0.66898 Alpha virt. eigenvalues -- 0.67483 0.67877 0.68482 0.69266 0.71000 Alpha virt. eigenvalues -- 0.71647 0.72586 0.72769 0.73422 0.75104 Alpha virt. eigenvalues -- 0.75372 0.76348 0.76920 0.78082 0.79820 Alpha virt. eigenvalues -- 0.80713 0.81854 0.82119 0.82913 0.83765 Alpha virt. eigenvalues -- 0.83899 0.84478 0.85750 0.86502 0.87030 Alpha virt. eigenvalues -- 0.87992 0.90793 0.91143 0.93413 0.94146 Alpha virt. eigenvalues -- 0.94838 0.97950 0.99959 1.01832 1.02249 Alpha virt. eigenvalues -- 1.04642 1.05099 1.09010 1.11282 1.12754 Alpha virt. eigenvalues -- 1.13547 1.14030 1.15145 1.15943 1.17244 Alpha virt. eigenvalues -- 1.18024 1.19304 1.20257 1.21978 1.22971 Alpha virt. eigenvalues -- 1.23734 1.24901 1.25513 1.26828 1.28091 Alpha virt. eigenvalues -- 1.29693 1.31874 1.33365 1.33478 1.34339 Alpha virt. eigenvalues -- 1.34696 1.37474 1.38957 1.39458 1.43274 Alpha virt. eigenvalues -- 1.44492 1.45388 1.46862 1.48232 1.49693 Alpha virt. eigenvalues -- 1.51142 1.52788 1.55445 1.56018 1.59729 Alpha virt. eigenvalues -- 1.61781 1.63164 1.65657 1.67006 1.71592 Alpha virt. eigenvalues -- 1.72078 1.72488 1.73954 1.75711 1.77267 Alpha virt. eigenvalues -- 1.78153 1.79564 1.80429 1.81254 1.84589 Alpha virt. eigenvalues -- 1.86142 1.88070 1.91823 1.92553 1.96212 Alpha virt. eigenvalues -- 1.98839 2.00486 2.02928 2.08599 2.11874 Alpha virt. eigenvalues -- 2.12861 2.14043 2.16417 2.19544 2.21704 Alpha virt. eigenvalues -- 2.22122 2.24661 2.27623 2.30129 2.31063 Alpha virt. eigenvalues -- 2.31986 2.36768 2.39085 2.39195 2.46440 Alpha virt. eigenvalues -- 2.49433 2.49538 2.53376 2.55506 2.57192 Alpha virt. eigenvalues -- 2.58807 2.59701 2.64394 2.64863 2.66758 Alpha virt. eigenvalues -- 2.68538 2.69941 2.73178 2.73815 2.76408 Alpha virt. eigenvalues -- 2.77101 2.78532 2.78848 2.79905 2.81765 Alpha virt. eigenvalues -- 2.82228 2.83315 2.85225 2.89384 2.91397 Alpha virt. eigenvalues -- 2.94408 2.95012 3.05725 3.06511 3.10843 Alpha virt. eigenvalues -- 3.11421 3.11933 3.13832 3.14194 3.17293 Alpha virt. eigenvalues -- 3.19921 3.22300 3.23236 3.24278 3.30589 Alpha virt. eigenvalues -- 3.30896 3.31492 3.33860 3.35966 3.36428 Alpha virt. eigenvalues -- 3.37602 3.38064 3.40512 3.40829 3.42463 Alpha virt. eigenvalues -- 3.42573 3.44335 3.45567 3.46579 3.47511 Alpha virt. eigenvalues -- 3.51835 3.53680 3.55351 3.55943 3.57535 Alpha virt. eigenvalues -- 3.58561 3.59564 3.60211 3.62460 3.64603 Alpha virt. eigenvalues -- 3.64938 3.65187 3.67817 3.71411 3.74178 Alpha virt. eigenvalues -- 3.78789 3.79277 3.79939 3.82793 3.87758 Alpha virt. eigenvalues -- 3.91814 3.92707 3.94677 3.97247 3.97737 Alpha virt. eigenvalues -- 4.03448 4.04279 4.08293 4.11359 4.16601 Alpha virt. eigenvalues -- 4.20349 4.20812 4.23039 4.23742 4.36233 Alpha virt. eigenvalues -- 4.50816 4.54073 4.66163 4.80641 4.82950 Alpha virt. eigenvalues -- 4.86396 4.97544 5.01341 5.01999 5.05189 Alpha virt. eigenvalues -- 5.08667 5.11739 5.29971 5.34746 5.38117 Alpha virt. eigenvalues -- 5.40718 5.47018 5.87567 6.14376 6.78798 Alpha virt. eigenvalues -- 6.92300 6.95384 7.02450 7.07725 7.13211 Alpha virt. eigenvalues -- 7.24956 7.30098 7.48978 7.54892 23.71194 Alpha virt. eigenvalues -- 23.92851 23.97827 24.03501 24.05096 24.05986 Alpha virt. eigenvalues -- 24.17089 24.18202 24.24676 35.70274 50.03011 Alpha virt. eigenvalues -- 50.08703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219050 0.057479 -0.051074 -0.035511 -0.035145 0.211808 2 C 0.057479 5.283737 0.409865 0.419922 0.419321 -0.077151 3 H -0.051074 0.409865 0.556021 -0.027248 -0.027322 0.011403 4 H -0.035511 0.419922 -0.027248 0.558803 -0.033885 -0.000456 5 H -0.035145 0.419321 -0.027322 -0.033885 0.559488 -0.000451 6 O 0.211808 -0.077151 0.011403 -0.000456 -0.000451 8.538799 7 C 0.044897 0.139859 0.005896 -0.007842 -0.008878 0.183829 8 C -0.354225 -0.113251 0.002975 0.005452 0.006527 -0.343735 9 C -0.025409 0.017374 0.000254 0.000232 0.000177 -0.117097 10 C -0.005260 -0.000746 0.000039 -0.000160 -0.000178 -0.029966 11 C -0.002289 0.002219 -0.000033 0.000103 0.000146 0.015892 12 C -0.011317 0.005024 0.000136 -0.001076 -0.001221 0.095000 13 C 0.043739 0.017232 -0.001643 -0.001627 -0.001387 0.177559 14 H -0.000246 0.000295 -0.000012 0.000050 0.000047 0.002477 15 H 0.000258 -0.000036 -0.000000 0.000000 0.000000 0.000272 16 N 0.000088 0.000014 0.000000 0.000000 -0.000000 -0.000044 17 H 0.000005 -0.000000 -0.000000 -0.000000 0.000000 0.000002 18 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 19 H 0.000027 0.000004 -0.000000 0.000000 0.000000 0.000046 20 H 0.002299 -0.000205 -0.000000 0.000000 0.000000 0.000808 21 O -0.068962 0.006670 0.000526 -0.000211 -0.000211 -0.102795 22 H 0.429680 -0.038373 -0.003417 0.006936 -0.007639 -0.041429 23 H 0.430169 -0.039227 -0.003426 -0.007606 0.006937 -0.041319 7 8 9 10 11 12 1 C 0.044897 -0.354225 -0.025409 -0.005260 -0.002289 -0.011317 2 C 0.139859 -0.113251 0.017374 -0.000746 0.002219 0.005024 3 H 0.005896 0.002975 0.000254 0.000039 -0.000033 0.000136 4 H -0.007842 0.005452 0.000232 -0.000160 0.000103 -0.001076 5 H -0.008878 0.006527 0.000177 -0.000178 0.000146 -0.001221 6 O 0.183829 -0.343735 -0.117097 -0.029966 0.015892 0.095000 7 C 8.769989 -3.914302 0.118632 0.336557 -0.329591 0.611279 8 C -3.914302 10.496555 -0.416255 0.174524 -0.470520 -0.199422 9 C 0.118632 -0.416255 8.633457 -2.012478 0.818468 -1.447882 10 C 0.336557 0.174524 -2.012478 7.771814 -0.385122 1.166701 11 C -0.329591 -0.470520 0.818468 -0.385122 5.849385 -0.495964 12 C 0.611279 -0.199422 -1.447882 1.166701 -0.495964 9.791270 13 C -0.483925 -0.043169 0.584570 -1.238336 0.807810 -3.723726 14 H -0.029225 -0.058841 0.009894 -0.003768 0.041331 -0.067138 15 H 0.005219 0.035757 0.000231 -0.023535 -0.139398 0.417951 16 N 0.029404 0.013789 -0.008309 -0.063211 0.157055 -0.044782 17 H 0.000748 0.001621 -0.001943 0.031957 -0.022632 -0.032986 18 H -0.000703 0.000840 0.002454 -0.028225 -0.020596 0.034765 19 H 0.001847 0.046349 0.015873 0.451627 -0.152956 -0.017022 20 H 0.026920 -0.122097 0.485380 -0.108796 0.047595 -0.015518 21 O 0.361123 0.005588 -0.076980 0.027058 -0.001689 0.031078 22 H -0.019619 0.026489 -0.000436 -0.001220 0.000267 -0.001641 23 H -0.025373 0.033649 -0.001055 -0.001473 0.000442 -0.002288 13 14 15 16 17 18 1 C 0.043739 -0.000246 0.000258 0.000088 0.000005 -0.000002 2 C 0.017232 0.000295 -0.000036 0.000014 -0.000000 0.000000 3 H -0.001643 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001627 0.000050 0.000000 0.000000 -0.000000 -0.000000 5 H -0.001387 0.000047 0.000000 -0.000000 0.000000 -0.000000 6 O 0.177559 0.002477 0.000272 -0.000044 0.000002 -0.000001 7 C -0.483925 -0.029225 0.005219 0.029404 0.000748 -0.000703 8 C -0.043169 -0.058841 0.035757 0.013789 0.001621 0.000840 9 C 0.584570 0.009894 0.000231 -0.008309 -0.001943 0.002454 10 C -1.238336 -0.003768 -0.023535 -0.063211 0.031957 -0.028225 11 C 0.807810 0.041331 -0.139398 0.157055 -0.022632 -0.020596 12 C -3.723726 -0.067138 0.417951 -0.044782 -0.032986 0.034765 13 C 9.936598 0.445821 0.041285 -0.006364 0.005299 -0.006045 14 H 0.445821 0.555834 -0.006731 -0.001002 -0.000044 0.000035 15 H 0.041285 -0.006731 0.596543 -0.006809 0.006994 -0.000136 16 N -0.006364 -0.001002 -0.006809 6.693324 0.365019 0.364487 17 H 0.005299 -0.000044 0.006994 0.365019 0.457812 -0.035518 18 H -0.006045 0.000035 -0.000136 0.364487 -0.035518 0.457607 19 H -0.007262 0.000087 -0.000360 -0.006877 -0.000128 0.007026 20 H 0.022040 -0.000411 0.000093 -0.000889 0.000031 -0.000041 21 O 0.009227 -0.000046 0.000002 -0.000076 -0.000000 0.000002 22 H -0.003062 -0.000040 0.000000 0.000000 -0.000000 0.000000 23 H -0.002590 -0.000047 0.000000 -0.000001 0.000000 -0.000000 19 20 21 22 23 1 C 0.000027 0.002299 -0.068962 0.429680 0.430169 2 C 0.000004 -0.000205 0.006670 -0.038373 -0.039227 3 H -0.000000 -0.000000 0.000526 -0.003417 -0.003426 4 H 0.000000 0.000000 -0.000211 0.006936 -0.007606 5 H 0.000000 0.000000 -0.000211 -0.007639 0.006937 6 O 0.000046 0.000808 -0.102795 -0.041429 -0.041319 7 C 0.001847 0.026920 0.361123 -0.019619 -0.025373 8 C 0.046349 -0.122097 0.005588 0.026489 0.033649 9 C 0.015873 0.485380 -0.076980 -0.000436 -0.001055 10 C 0.451627 -0.108796 0.027058 -0.001220 -0.001473 11 C -0.152956 0.047595 -0.001689 0.000267 0.000442 12 C -0.017022 -0.015518 0.031078 -0.001641 -0.002288 13 C -0.007262 0.022040 0.009227 -0.003062 -0.002590 14 H 0.000087 -0.000411 -0.000046 -0.000040 -0.000047 15 H -0.000360 0.000093 0.000002 0.000000 0.000000 16 N -0.006877 -0.000889 -0.000076 0.000000 -0.000001 17 H -0.000128 0.000031 -0.000000 -0.000000 0.000000 18 H 0.007026 -0.000041 0.000002 0.000000 -0.000000 19 H 0.593311 -0.005966 0.000051 0.000000 0.000000 20 H -0.005966 0.540593 0.008169 0.000007 0.000007 21 O 0.000051 0.008169 8.286243 -0.001722 -0.001714 22 H 0.000000 0.000007 -0.001722 0.568509 -0.043029 23 H 0.000000 0.000007 -0.001714 -0.043029 0.567882 Mulliken charges: 1 1 C 0.149941 2 C -0.510026 3 H 0.127058 4 H 0.124123 5 H 0.123676 6 O -0.483451 7 C 0.183264 8 C 1.185702 9 C -0.579152 10 C -0.057803 11 C 0.280077 12 C -0.091223 13 C -0.572045 14 H 0.111682 15 H 0.072400 16 N -0.484815 17 H 0.223764 18 H 0.224052 19 H 0.074324 20 H 0.119981 21 O -0.481330 22 H 0.129739 23 H 0.130062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409742 2 C -0.135169 6 O -0.483451 7 C 0.183264 8 C 1.185702 9 C -0.459172 10 C 0.016521 11 C 0.280077 12 C -0.018823 13 C -0.460363 16 N -0.036999 21 O -0.481330 APT charges: 1 1 C 0.598492 2 C 0.036847 3 H -0.014148 4 H -0.004211 5 H -0.004511 6 O -1.007007 7 C 1.504076 8 C -0.475866 9 C 0.162438 10 C -0.239798 11 C 0.676701 12 C -0.248082 13 C 0.158502 14 H 0.067688 15 H 0.021683 16 N -0.779047 17 H 0.192177 18 H 0.193509 19 H 0.022135 20 H 0.077856 21 O -0.844221 22 H -0.047864 23 H -0.047348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.503281 2 C 0.013977 6 O -1.007007 7 C 1.504076 8 C -0.475866 9 C 0.240293 10 C -0.217663 11 C 0.676701 12 C -0.226399 13 C 0.226190 16 N -0.393361 21 O -0.844221 Electronic spatial extent (au): = 2854.8084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2882 Y= -2.5144 Z= 0.8575 Tot= 3.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0312 YY= -71.8848 ZZ= -74.4405 XY= 2.9349 XZ= 4.5723 YZ= -0.8064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0876 YY= -6.7660 ZZ= -9.3216 XY= 2.9349 XZ= 4.5723 YZ= -0.8064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4277 YYY= -16.2607 ZZZ= 0.6244 XYY= 24.7097 XXY= -12.5532 XXZ= 23.0666 XZZ= -15.1795 YZZ= 2.0144 YYZ= 1.1068 XYZ= -3.7335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2554.9235 YYYY= -589.6004 ZZZZ= -96.5109 XXXY= -29.4730 XXXZ= 116.2643 YYYX= -6.5449 YYYZ= -2.3500 ZZZX= 3.5066 ZZZY= -0.5830 XXYY= -583.3909 XXZZ= -568.4734 YYZZ= -119.5409 XXYZ= -17.9948 YYXZ= 6.1955 ZZXY= -2.1495 N-N= 6.630246617513D+02 E-N=-2.621032488332D+03 KE= 5.527482126885D+02 Exact polarizability: 188.421 -6.655 124.541 -0.247 0.073 75.898 Approx polarizability: 256.221 -17.543 208.739 -1.293 0.375 117.877 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 --- 0.0003 0.0004 0.0008 1.7752 1.9954 6.9482 Low frequencies --- 41.6550 77.3406 85.3484 Diagonal vibrational polarizability: 61.3706310 17.9995097 40.2885186 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 -- 41.6114 77.3401 85.3476 Red. masses -- 3.0168 2.4987 5.7296 Frc consts -- 0.0031 0.0088 0.0246 IR Inten -- 0.6779 2.8303 0.2032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.00 -0.00 0.24 -0.00 0.00 0.03 2 6 0.00 -0.00 0.25 -0.00 0.00 -0.06 -0.00 0.00 0.11 3 1 0.00 -0.00 0.26 -0.00 0.00 0.10 -0.00 0.00 0.39 4 1 -0.04 -0.18 0.36 -0.08 0.26 -0.26 -0.22 0.07 0.01 5 1 0.04 0.18 0.36 0.08 -0.26 -0.26 0.21 -0.06 0.01 6 8 -0.00 0.00 -0.06 0.00 -0.00 0.08 -0.00 -0.00 -0.30 7 6 -0.00 0.00 -0.07 -0.00 -0.00 -0.06 -0.00 -0.00 -0.03 8 6 -0.00 0.00 -0.05 -0.00 -0.00 -0.09 -0.00 -0.00 -0.14 9 6 0.00 -0.00 0.11 -0.00 -0.00 -0.04 -0.00 -0.00 -0.20 10 6 0.00 -0.00 0.15 -0.00 -0.00 0.02 -0.00 0.00 -0.14 11 6 -0.00 -0.00 0.03 -0.00 -0.00 0.02 0.00 0.00 0.03 12 6 -0.00 -0.00 -0.15 -0.00 -0.00 -0.07 0.00 0.00 0.04 13 6 -0.00 0.00 -0.18 -0.00 -0.00 -0.11 0.00 -0.00 -0.06 14 1 -0.00 0.00 -0.30 -0.00 -0.00 -0.16 0.00 -0.00 -0.02 15 1 -0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 0.15 16 7 0.00 0.01 0.08 0.00 0.00 0.12 0.01 -0.00 0.21 17 1 -0.02 -0.03 -0.01 -0.02 -0.00 0.13 -0.03 0.03 0.33 18 1 -0.02 -0.03 0.20 -0.02 -0.00 0.19 -0.03 0.03 0.21 19 1 0.00 0.00 0.29 0.00 -0.00 0.08 -0.00 0.00 -0.18 20 1 0.00 -0.00 0.20 -0.00 -0.00 -0.03 -0.00 -0.00 -0.28 21 8 -0.00 0.00 -0.08 -0.00 0.00 -0.11 0.00 -0.00 0.33 22 1 0.05 0.17 -0.16 0.06 -0.24 0.42 0.20 -0.06 0.12 23 1 -0.05 -0.17 -0.16 -0.06 0.24 0.43 -0.20 0.06 0.12 4 5 6 A A A Frequencies -- 101.8424 143.5823 246.9100 Red. masses -- 3.8831 2.9532 4.4002 Frc consts -- 0.0237 0.0359 0.1581 IR Inten -- 2.0213 0.7224 3.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.00 0.00 -0.08 -0.11 0.09 -0.00 2 6 0.23 -0.22 -0.00 0.00 -0.00 -0.04 0.16 -0.08 -0.00 3 1 0.20 -0.41 0.00 -0.00 0.00 -0.44 0.10 -0.37 0.02 4 1 0.34 -0.18 -0.00 0.29 -0.19 0.16 0.32 -0.01 -0.00 5 1 0.34 -0.18 -0.00 -0.29 0.19 0.16 0.35 -0.02 -0.01 6 8 0.05 0.08 -0.00 0.00 -0.00 0.22 -0.10 0.16 0.00 7 6 -0.01 0.13 -0.00 -0.00 0.00 0.09 0.01 0.03 0.00 8 6 -0.01 0.12 -0.00 -0.00 0.00 -0.05 -0.05 -0.16 0.00 9 6 0.05 0.06 -0.00 -0.00 0.00 -0.11 -0.10 -0.12 0.00 10 6 0.03 -0.03 -0.00 -0.00 -0.00 -0.11 -0.10 -0.05 0.00 11 6 -0.06 -0.06 0.00 -0.00 0.00 -0.03 -0.03 -0.02 -0.00 12 6 -0.12 0.01 0.00 -0.00 0.00 -0.11 0.03 -0.08 -0.00 13 6 -0.09 0.10 -0.00 -0.00 0.00 -0.11 -0.01 -0.15 -0.00 14 1 -0.14 0.15 -0.00 -0.00 0.00 -0.12 0.03 -0.19 -0.00 15 1 -0.19 -0.01 0.00 0.00 0.00 -0.12 0.09 -0.06 -0.01 16 7 -0.08 -0.16 0.00 0.01 -0.00 0.16 0.01 0.17 0.00 17 1 -0.16 -0.18 0.00 -0.04 0.01 0.24 0.17 0.22 0.04 18 1 -0.03 -0.21 0.00 -0.04 0.01 0.24 -0.10 0.28 -0.03 19 1 0.08 -0.08 -0.00 0.00 -0.00 -0.11 -0.14 -0.01 0.00 20 1 0.12 0.08 -0.00 -0.00 0.00 -0.12 -0.17 -0.15 0.00 21 8 -0.05 0.12 0.00 0.00 0.00 0.09 0.22 0.11 -0.00 22 1 -0.06 -0.13 0.00 -0.18 0.14 -0.22 -0.18 0.05 0.01 23 1 -0.07 -0.12 -0.00 0.17 -0.14 -0.22 -0.18 0.05 -0.01 7 8 9 A A A Frequencies -- 254.6465 300.6846 308.9065 Red. masses -- 1.2896 4.1640 5.3592 Frc consts -- 0.0493 0.2218 0.3013 IR Inten -- 0.2210 7.5745 5.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.01 -0.00 0.06 0.28 0.07 0.00 2 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.20 0.15 0.00 3 1 -0.00 0.00 0.58 -0.01 -0.01 -0.27 0.21 0.21 -0.01 4 1 -0.44 0.17 -0.23 0.21 -0.07 0.11 0.18 0.14 0.01 5 1 0.44 -0.16 -0.23 -0.22 0.06 0.12 0.16 0.14 0.00 6 8 0.00 -0.00 0.06 -0.01 0.00 -0.16 0.19 -0.10 -0.01 7 6 -0.00 -0.00 0.04 -0.00 0.00 0.05 0.10 -0.07 0.00 8 6 0.00 0.00 0.06 0.00 0.00 0.30 -0.01 -0.04 0.02 9 6 0.00 0.00 0.01 0.00 -0.00 0.12 -0.11 0.02 0.01 10 6 0.00 0.00 -0.05 0.01 -0.00 -0.19 -0.14 0.03 -0.01 11 6 0.00 0.00 -0.03 0.01 -0.00 -0.15 -0.19 0.02 -0.01 12 6 -0.00 0.00 -0.05 0.01 0.00 -0.19 -0.13 -0.04 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.12 -0.10 -0.06 0.01 14 1 -0.00 0.00 0.01 0.01 0.00 0.15 -0.14 -0.01 0.01 15 1 -0.00 0.00 -0.08 0.00 0.00 -0.32 -0.07 -0.02 -0.03 16 7 0.00 -0.00 0.04 0.02 -0.01 0.13 -0.20 0.08 0.01 17 1 -0.02 0.00 0.07 -0.07 0.02 0.28 -0.14 0.11 0.05 18 1 -0.02 0.00 0.07 -0.07 0.00 0.31 -0.23 0.14 -0.06 19 1 0.00 -0.00 -0.07 0.00 -0.00 -0.31 -0.10 -0.00 -0.01 20 1 0.00 0.00 0.01 0.01 0.00 0.12 -0.19 -0.01 0.01 21 8 -0.00 -0.00 -0.02 -0.00 0.00 -0.09 0.03 -0.09 -0.01 22 1 -0.06 0.08 -0.16 0.11 -0.11 0.17 0.35 0.09 0.00 23 1 0.06 -0.08 -0.16 -0.14 0.10 0.17 0.34 0.10 0.01 10 11 12 A A A Frequencies -- 334.8143 379.1093 392.2099 Red. masses -- 1.0395 4.9597 3.0278 Frc consts -- 0.0687 0.4200 0.2744 IR Inten -- 16.2219 5.9119 1.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.16 -0.00 0.05 -0.13 -0.00 2 6 -0.01 -0.00 0.00 -0.18 -0.10 -0.00 -0.14 -0.05 -0.00 3 1 -0.00 0.01 -0.00 -0.14 0.13 0.00 -0.09 0.22 0.00 4 1 -0.01 -0.00 0.00 -0.32 -0.15 -0.01 -0.30 -0.11 -0.01 5 1 -0.01 -0.00 0.00 -0.32 -0.15 0.01 -0.30 -0.11 0.01 6 8 0.00 0.00 -0.00 0.03 -0.01 -0.00 0.08 0.01 0.00 7 6 -0.00 0.01 -0.00 0.10 -0.02 0.00 0.04 0.08 0.00 8 6 0.00 0.01 0.00 0.04 -0.02 0.00 0.02 0.06 0.00 9 6 0.01 0.00 0.01 -0.04 0.06 0.00 0.06 0.01 -0.00 10 6 0.01 -0.02 0.02 -0.02 0.15 0.00 0.00 -0.12 -0.00 11 6 0.00 -0.02 -0.00 -0.07 0.13 -0.00 -0.05 -0.13 0.00 12 6 -0.00 -0.01 -0.02 -0.02 0.09 -0.00 -0.08 -0.11 0.00 13 6 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.06 0.04 0.00 14 1 -0.01 0.01 -0.04 -0.00 -0.01 -0.01 -0.14 0.11 0.01 15 1 -0.01 -0.01 -0.08 0.09 0.12 -0.03 -0.18 -0.14 0.03 16 7 0.00 -0.02 0.00 -0.15 -0.12 0.00 0.03 0.20 0.00 17 1 0.12 0.23 0.65 -0.37 -0.12 0.18 0.32 0.21 -0.19 18 1 0.02 0.25 -0.65 0.05 -0.22 -0.20 -0.22 0.34 0.18 19 1 0.01 -0.02 0.08 -0.04 0.16 0.02 0.09 -0.20 -0.03 20 1 0.02 0.01 0.04 -0.15 0.02 0.01 0.15 0.04 -0.01 21 8 -0.02 0.00 -0.00 0.35 0.06 -0.00 0.05 0.09 0.00 22 1 0.00 -0.00 0.00 -0.04 -0.16 -0.00 0.03 -0.13 -0.01 23 1 -0.00 -0.00 0.00 -0.05 -0.16 0.00 0.03 -0.13 0.00 13 14 15 A A A Frequencies -- 423.3898 494.2151 505.4939 Red. masses -- 3.0072 1.6798 4.6019 Frc consts -- 0.3176 0.2417 0.6928 IR Inten -- 0.0383 215.4064 2.8502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.17 -0.11 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 3 1 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.03 0.34 -0.00 4 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.24 -0.07 -0.01 5 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.24 -0.07 0.01 6 8 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.14 0.09 -0.01 7 6 -0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.04 0.19 0.01 8 6 -0.00 -0.00 0.01 0.01 0.01 0.13 -0.10 -0.12 0.03 9 6 0.00 -0.00 0.22 0.02 0.01 -0.07 -0.13 -0.17 -0.02 10 6 0.00 0.00 -0.21 0.01 0.00 -0.02 -0.07 0.01 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.01 0.15 0.07 0.07 0.05 12 6 0.00 0.00 0.21 -0.00 -0.01 -0.02 0.08 0.04 0.00 13 6 -0.00 0.00 -0.21 0.01 0.01 -0.07 0.02 -0.15 -0.02 14 1 -0.00 0.00 -0.49 0.00 0.01 -0.29 0.15 -0.28 -0.09 15 1 -0.00 -0.00 0.41 -0.01 -0.01 -0.25 0.18 0.07 -0.08 16 7 -0.00 -0.00 0.00 -0.05 0.02 0.05 0.06 -0.07 -0.01 17 1 0.00 0.02 0.05 0.18 -0.10 -0.53 -0.07 -0.10 -0.01 18 1 0.00 0.01 -0.04 0.19 0.02 -0.53 0.19 -0.17 -0.07 19 1 -0.00 -0.00 -0.43 0.02 -0.01 -0.25 -0.22 0.15 -0.06 20 1 0.00 -0.00 0.47 0.03 0.01 -0.29 -0.22 -0.20 -0.08 21 8 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.15 0.18 -0.00 22 1 0.00 -0.00 0.01 0.00 -0.01 0.02 0.13 -0.11 -0.01 23 1 -0.00 0.00 0.01 -0.03 0.02 0.01 0.12 -0.11 0.01 16 17 18 A A A Frequencies -- 535.4046 630.7259 654.6798 Red. masses -- 1.8735 5.4975 6.9565 Frc consts -- 0.3164 1.2885 1.7567 IR Inten -- 211.8270 3.6306 1.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.07 -0.02 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.05 0.04 0.00 -0.01 -0.01 -0.00 3 1 -0.00 0.01 0.00 0.05 0.05 0.00 0.00 0.03 0.00 4 1 -0.01 -0.00 -0.00 0.05 0.04 0.00 -0.03 -0.01 -0.00 5 1 -0.01 -0.01 -0.00 0.05 0.04 -0.00 -0.03 -0.01 0.00 6 8 0.00 0.01 0.01 -0.01 -0.12 0.00 0.02 0.04 -0.00 7 6 0.00 0.01 -0.04 -0.08 -0.06 -0.00 -0.01 0.02 0.00 8 6 0.00 -0.01 -0.10 -0.21 0.08 -0.01 0.04 0.10 0.00 9 6 0.01 -0.02 0.07 -0.18 -0.02 0.01 -0.22 0.28 0.00 10 6 0.01 0.01 -0.03 -0.17 -0.12 -0.01 -0.31 -0.11 -0.00 11 6 0.01 0.00 -0.14 0.16 -0.06 -0.00 -0.04 -0.11 -0.00 12 6 0.01 -0.01 -0.03 -0.09 0.16 -0.01 0.25 -0.27 0.00 13 6 0.02 -0.01 0.06 -0.11 0.20 0.01 0.35 0.12 -0.00 14 1 0.03 -0.02 0.30 -0.04 0.15 0.04 0.27 0.19 -0.00 15 1 0.02 -0.01 0.21 -0.36 0.08 0.03 0.16 -0.29 -0.00 16 7 -0.07 0.01 0.16 0.25 -0.07 0.04 -0.04 -0.07 -0.00 17 1 0.14 -0.14 -0.53 0.35 -0.11 -0.19 -0.13 -0.09 0.01 18 1 0.20 0.04 -0.54 0.33 -0.05 -0.18 0.01 -0.13 0.01 19 1 0.00 0.02 0.21 -0.31 0.02 0.03 -0.21 -0.20 0.00 20 1 0.01 -0.02 0.30 -0.04 0.02 0.04 -0.14 0.30 -0.00 21 8 -0.02 0.01 0.01 0.18 0.01 0.00 -0.01 0.03 -0.00 22 1 -0.02 0.00 -0.01 0.12 -0.00 -0.00 -0.01 -0.01 -0.00 23 1 0.01 -0.01 -0.01 0.12 -0.00 -0.00 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 707.8564 782.8185 813.2343 Red. masses -- 3.3319 4.2040 1.1287 Frc consts -- 0.9836 1.5179 0.4398 IR Inten -- 13.1299 38.7764 0.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.00 0.07 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 3 1 0.00 0.00 0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.18 4 1 -0.01 -0.03 0.02 -0.07 -0.14 0.07 0.17 0.39 -0.18 5 1 0.01 0.03 0.02 0.06 0.14 0.07 -0.17 -0.40 -0.18 6 8 -0.00 -0.00 -0.06 0.00 0.01 -0.07 0.00 0.00 -0.03 7 6 -0.00 -0.00 0.25 0.01 -0.00 0.37 0.00 -0.00 0.03 8 6 -0.00 0.00 0.13 0.01 -0.00 -0.22 0.00 -0.00 -0.01 9 6 -0.00 -0.00 -0.16 -0.00 0.01 0.03 -0.00 0.01 -0.00 10 6 -0.00 -0.00 0.10 -0.00 0.01 -0.12 -0.00 0.00 -0.01 11 6 0.01 -0.00 -0.21 -0.01 0.00 0.23 -0.00 0.00 0.03 12 6 0.00 0.00 0.11 -0.01 -0.01 -0.11 -0.00 -0.00 -0.02 13 6 0.00 0.00 -0.17 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 14 1 0.00 0.00 -0.07 -0.02 -0.00 0.51 -0.01 0.00 0.09 15 1 -0.01 -0.00 0.63 0.00 -0.01 0.07 -0.00 -0.00 0.10 16 7 -0.00 0.00 0.03 0.01 -0.00 -0.05 0.01 -0.00 -0.01 17 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.01 0.00 0.00 18 1 -0.01 0.02 -0.01 0.02 -0.03 0.01 0.01 -0.00 -0.00 19 1 -0.01 0.01 0.61 0.01 0.00 0.07 -0.00 0.00 0.02 20 1 0.00 -0.00 -0.08 -0.02 0.01 0.53 -0.01 0.00 0.04 21 8 0.00 0.00 -0.07 -0.00 -0.01 -0.10 -0.00 -0.00 -0.01 22 1 0.04 -0.06 0.04 0.02 -0.19 0.11 0.06 0.44 -0.22 23 1 -0.04 0.06 0.04 -0.04 0.19 0.11 -0.07 -0.44 -0.23 22 23 24 A A A Frequencies -- 823.2892 825.7296 854.8035 Red. masses -- 1.2820 4.8645 2.0608 Frc consts -- 0.5120 1.9542 0.8872 IR Inten -- 0.1676 1.2492 28.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.02 0.04 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.03 -0.07 -0.00 -0.00 0.01 -0.01 3 1 -0.00 0.00 0.02 -0.02 0.05 0.02 -0.01 -0.03 0.02 4 1 -0.02 -0.04 0.02 -0.14 -0.12 0.01 0.01 -0.03 0.02 5 1 0.01 0.03 0.02 -0.11 -0.05 0.02 0.04 0.06 0.02 6 8 0.00 0.01 0.01 0.06 0.20 0.01 -0.00 -0.03 0.03 7 6 0.01 -0.00 -0.02 0.16 -0.04 -0.04 -0.02 0.01 -0.14 8 6 0.01 -0.00 0.01 0.12 -0.03 0.04 -0.00 0.00 0.13 9 6 -0.01 0.01 0.05 -0.09 0.19 -0.02 0.01 -0.01 -0.05 10 6 -0.00 0.01 0.08 -0.06 0.14 -0.04 0.01 -0.00 -0.13 11 6 0.00 -0.00 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.14 12 6 -0.01 -0.00 -0.10 -0.12 -0.10 0.02 0.01 -0.00 -0.10 13 6 -0.01 -0.01 -0.06 -0.18 -0.13 0.01 0.01 -0.00 -0.04 14 1 -0.02 -0.00 0.37 -0.36 0.04 -0.10 0.02 -0.01 0.20 15 1 -0.01 -0.01 0.64 -0.11 -0.10 -0.06 0.02 -0.00 0.54 16 7 0.01 -0.01 -0.00 0.22 -0.05 0.01 -0.01 0.00 -0.04 17 1 0.04 0.01 0.05 0.27 -0.08 -0.09 -0.00 0.02 0.01 18 1 0.01 0.01 -0.05 0.28 -0.07 -0.06 -0.01 -0.02 0.02 19 1 -0.00 0.01 -0.55 -0.06 0.15 0.29 0.02 -0.01 0.70 20 1 -0.03 0.01 -0.33 -0.35 0.12 0.10 0.02 -0.00 0.26 21 8 -0.00 -0.01 0.00 -0.06 -0.14 0.01 0.00 0.02 0.04 22 1 -0.02 -0.04 0.02 -0.12 -0.03 0.01 -0.01 -0.03 0.02 23 1 0.00 0.04 0.02 -0.10 0.04 0.02 0.04 0.04 0.02 25 26 27 A A A Frequencies -- 866.1707 890.7305 972.5105 Red. masses -- 5.2321 2.8755 1.3591 Frc consts -- 2.3128 1.3442 0.7573 IR Inten -- 5.0086 3.1919 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 -0.12 0.14 0.00 0.00 0.00 0.00 2 6 0.04 -0.06 -0.00 -0.17 -0.07 -0.00 -0.00 -0.00 -0.00 3 1 0.12 0.42 0.00 -0.29 -0.73 -0.00 -0.00 -0.00 0.00 4 1 -0.28 -0.14 -0.03 0.22 0.02 0.04 -0.00 -0.01 0.00 5 1 -0.28 -0.14 0.03 0.22 0.02 -0.04 0.00 0.00 0.00 6 8 0.00 0.30 0.00 0.20 -0.05 -0.00 0.00 0.00 0.00 7 6 0.12 -0.10 -0.02 0.13 0.05 0.00 0.00 -0.00 -0.03 8 6 -0.00 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.05 9 6 0.01 -0.17 -0.01 -0.03 -0.08 0.00 -0.00 -0.00 -0.02 10 6 -0.07 -0.18 -0.02 -0.07 -0.08 0.00 -0.00 -0.00 0.01 11 6 0.01 -0.01 0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 12 6 0.01 0.20 -0.02 -0.01 0.08 0.00 0.00 -0.00 0.09 13 6 0.09 0.18 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.14 14 1 0.18 0.10 0.03 0.04 0.02 -0.00 -0.00 0.00 0.85 15 1 -0.12 0.18 0.07 -0.05 0.07 -0.00 0.00 0.00 -0.48 16 7 -0.11 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.03 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 18 1 -0.14 0.04 0.03 0.00 -0.01 -0.00 0.01 -0.00 -0.00 19 1 -0.15 -0.12 0.09 -0.14 -0.02 -0.01 -0.00 -0.00 -0.05 20 1 0.14 -0.14 0.04 -0.02 -0.08 -0.01 0.00 0.00 0.12 21 8 -0.02 -0.22 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.01 22 1 -0.16 -0.07 -0.01 0.10 0.19 0.01 -0.01 -0.00 0.00 23 1 -0.16 -0.06 0.01 0.10 0.19 -0.01 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 985.1937 1027.8632 1037.5494 Red. masses -- 1.3513 3.0126 2.8771 Frc consts -- 0.7728 1.8753 1.8248 IR Inten -- 0.3270 0.8708 36.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.05 -0.00 0.26 0.11 0.00 2 6 -0.00 -0.00 -0.00 0.05 0.06 0.00 -0.12 -0.14 -0.00 3 1 -0.00 -0.00 0.00 0.07 0.17 0.00 -0.17 -0.39 -0.00 4 1 -0.00 -0.00 0.00 0.00 0.07 -0.02 -0.00 -0.17 0.04 5 1 0.00 0.00 0.00 0.00 0.07 0.02 -0.00 -0.17 -0.04 6 8 0.00 0.00 0.00 0.01 -0.04 -0.00 -0.10 0.07 0.00 7 6 -0.00 -0.00 -0.03 0.04 0.03 0.00 -0.08 -0.04 0.00 8 6 -0.00 -0.00 0.04 0.06 -0.01 -0.00 -0.07 -0.00 0.00 9 6 -0.00 0.00 -0.14 0.02 0.17 -0.00 0.02 0.11 0.00 10 6 0.00 0.00 0.09 -0.09 -0.20 0.00 0.02 -0.03 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 12 6 -0.00 0.00 -0.02 0.02 0.20 0.00 0.03 0.05 0.00 13 6 0.00 0.00 0.02 -0.07 -0.18 0.00 -0.02 -0.07 0.00 14 1 0.00 -0.00 -0.11 0.11 -0.35 -0.00 0.12 -0.22 -0.00 15 1 -0.00 0.00 0.08 0.36 0.30 0.00 0.17 0.09 0.00 16 7 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 17 1 0.01 -0.00 -0.00 -0.03 -0.01 -0.03 0.06 0.01 -0.02 18 1 -0.00 0.00 -0.00 0.04 -0.01 -0.04 -0.07 0.04 0.01 19 1 0.00 -0.00 -0.46 0.14 -0.42 -0.00 0.17 -0.17 0.01 20 1 -0.01 -0.00 0.86 0.29 0.26 0.00 0.18 0.16 -0.00 21 8 0.00 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 22 1 -0.00 0.00 0.00 -0.15 -0.09 0.01 0.37 0.22 -0.03 23 1 0.00 0.00 0.00 -0.15 -0.09 -0.01 0.37 0.22 0.03 31 32 33 A A A Frequencies -- 1076.8616 1127.2479 1136.2884 Red. masses -- 1.4664 3.7627 2.4734 Frc consts -- 1.0019 2.8170 1.8816 IR Inten -- 16.7159 213.5759 65.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 -0.16 0.14 0.00 -0.00 0.20 0.00 2 6 0.00 0.01 0.00 0.07 -0.09 -0.00 0.09 -0.16 -0.00 3 1 0.00 0.01 0.00 0.13 0.33 0.00 0.18 0.41 0.00 4 1 0.01 0.02 -0.00 -0.31 -0.14 -0.06 -0.41 -0.25 -0.06 5 1 0.01 0.02 0.00 -0.31 -0.14 0.06 -0.41 -0.25 0.06 6 8 0.03 0.00 -0.00 0.23 0.03 -0.00 -0.07 -0.14 -0.00 7 6 -0.01 -0.01 -0.00 -0.16 -0.10 0.00 0.07 0.05 -0.00 8 6 -0.01 -0.04 -0.00 -0.23 0.05 0.00 0.10 -0.01 -0.00 9 6 -0.03 0.04 0.00 -0.01 0.05 0.00 0.01 -0.03 -0.00 10 6 0.04 0.07 -0.00 0.09 0.03 -0.00 -0.05 -0.01 0.00 11 6 -0.02 -0.09 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 12 6 0.00 0.08 0.00 0.03 -0.07 -0.00 -0.00 0.03 0.00 13 6 0.04 0.01 -0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 14 1 0.24 -0.17 0.00 0.24 -0.30 -0.00 -0.12 0.12 0.00 15 1 -0.04 0.08 -0.02 0.06 -0.07 0.00 0.05 0.05 -0.00 16 7 -0.02 -0.09 0.00 -0.01 0.03 -0.00 0.00 -0.02 0.00 17 1 0.61 0.04 -0.12 -0.14 0.00 0.03 0.13 0.00 -0.02 18 1 -0.52 0.32 0.12 0.10 -0.07 -0.02 -0.10 0.06 0.02 19 1 0.10 0.02 0.02 0.26 -0.12 0.00 -0.19 0.12 -0.00 20 1 -0.29 -0.03 -0.00 0.27 0.14 -0.00 -0.07 -0.06 0.00 21 8 -0.00 0.01 0.00 0.05 -0.03 -0.00 -0.02 0.06 0.00 22 1 -0.02 -0.02 0.00 -0.05 0.12 0.03 -0.04 0.19 0.01 23 1 -0.02 -0.02 -0.00 -0.05 0.12 -0.03 -0.04 0.19 -0.01 34 35 36 A A A Frequencies -- 1152.3852 1178.3725 1197.3070 Red. masses -- 1.2488 1.5473 1.1749 Frc consts -- 0.9771 1.2658 0.9924 IR Inten -- 1.7643 3.2687 209.0452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 -0.00 0.17 -0.01 0.00 0.00 2 6 -0.01 0.01 0.00 -0.00 0.00 -0.12 0.00 -0.00 -0.00 3 1 -0.01 -0.03 -0.00 0.00 -0.00 0.24 0.00 0.00 0.00 4 1 0.03 0.02 0.00 -0.12 -0.37 0.11 -0.01 -0.00 -0.00 5 1 0.03 0.02 -0.00 0.12 0.37 0.11 -0.01 -0.00 0.00 6 8 0.02 0.02 0.00 0.00 0.00 -0.05 0.02 0.01 -0.00 7 6 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.02 0.00 8 6 -0.04 0.03 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 9 6 0.05 -0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.00 10 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.03 -0.03 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 12 6 0.07 -0.03 -0.00 0.00 -0.00 0.00 0.05 0.01 -0.00 13 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.04 0.00 14 1 -0.25 0.16 -0.00 0.00 -0.00 -0.01 -0.39 0.38 -0.00 15 1 0.49 0.09 0.00 0.00 -0.00 0.00 0.52 0.14 0.00 16 7 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 17 1 0.23 0.01 -0.04 -0.00 0.00 0.00 0.03 -0.00 -0.02 18 1 -0.21 0.11 0.05 0.00 -0.00 -0.00 0.02 -0.01 -0.02 19 1 -0.39 0.35 -0.00 0.00 -0.00 -0.00 0.31 -0.30 0.00 20 1 0.49 0.10 0.00 0.00 0.00 0.00 -0.43 -0.14 -0.00 21 8 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 22 1 -0.00 -0.02 0.00 -0.39 0.33 -0.14 0.05 0.01 0.00 23 1 -0.00 -0.02 -0.00 0.39 -0.33 -0.14 0.05 0.01 -0.00 37 38 39 A A A Frequencies -- 1283.7687 1295.4603 1311.7680 Red. masses -- 4.3008 1.0996 3.0440 Frc consts -- 4.1761 1.0873 3.0861 IR Inten -- 624.3222 0.8686 35.9093 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 2 6 -0.01 0.01 0.00 0.00 -0.00 0.08 0.00 -0.00 0.00 3 1 -0.02 -0.04 -0.00 -0.00 0.00 -0.11 0.01 0.01 -0.00 4 1 0.04 -0.01 0.03 0.07 0.22 -0.05 -0.01 0.01 -0.01 5 1 0.03 -0.02 -0.03 -0.07 -0.22 -0.05 -0.01 0.00 0.01 6 8 -0.08 -0.07 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.00 7 6 0.33 0.14 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 8 6 -0.27 0.14 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 9 6 -0.10 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.10 -0.00 10 6 0.10 0.01 -0.00 -0.00 0.00 -0.00 0.06 -0.06 -0.00 11 6 0.10 -0.01 0.00 -0.00 0.00 0.00 0.32 -0.09 0.01 12 6 0.07 -0.08 -0.00 -0.00 0.00 0.00 0.09 0.03 -0.00 13 6 -0.07 0.01 0.00 0.00 0.00 -0.00 -0.09 -0.06 -0.00 14 1 0.12 -0.18 -0.00 0.00 0.00 -0.00 -0.36 0.19 0.00 15 1 0.40 0.00 0.01 -0.00 0.00 0.00 -0.36 -0.11 0.00 16 7 -0.05 0.01 -0.01 0.00 -0.00 -0.00 -0.16 0.04 -0.01 17 1 -0.04 0.02 0.03 0.00 0.00 0.00 -0.33 0.02 0.04 18 1 -0.11 0.04 0.05 0.00 -0.00 -0.00 -0.26 0.11 0.02 19 1 0.33 -0.19 0.01 -0.00 -0.00 -0.00 -0.28 0.29 0.00 20 1 -0.19 -0.03 -0.00 0.00 0.00 0.00 -0.38 0.01 0.00 21 8 -0.01 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 22 1 -0.37 -0.12 0.00 -0.62 -0.23 -0.01 0.06 0.02 -0.00 23 1 -0.36 -0.11 -0.00 0.62 0.23 -0.01 0.07 0.02 0.00 40 41 42 A A A Frequencies -- 1338.2265 1359.4634 1399.7495 Red. masses -- 1.9298 2.6434 1.3174 Frc consts -- 2.0362 2.8784 1.5208 IR Inten -- 30.6700 1.4657 14.0753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.09 -0.07 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.08 -0.00 3 1 0.00 0.01 0.00 0.01 0.01 0.00 0.09 0.42 0.00 4 1 0.01 0.01 -0.00 0.00 0.01 -0.01 0.17 0.24 -0.15 5 1 0.01 0.01 0.00 0.00 0.01 0.01 0.17 0.24 0.15 6 8 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.03 0.01 0.00 7 6 -0.06 -0.03 0.00 -0.01 -0.00 0.00 0.07 0.02 -0.00 8 6 0.08 0.22 -0.00 0.03 0.09 -0.00 -0.03 0.00 0.00 9 6 -0.01 -0.03 0.00 -0.17 -0.05 0.00 -0.01 -0.00 0.00 10 6 0.05 -0.09 -0.00 0.08 -0.07 -0.00 -0.00 0.01 -0.00 11 6 0.01 0.03 -0.00 0.07 0.22 0.00 0.00 -0.01 0.00 12 6 -0.09 -0.04 0.00 -0.09 -0.02 0.00 0.01 -0.01 -0.00 13 6 0.01 -0.05 -0.00 0.13 -0.13 -0.00 -0.01 0.01 0.00 14 1 0.34 -0.37 -0.00 -0.37 0.34 0.00 0.04 -0.04 -0.00 15 1 0.37 0.08 0.00 -0.29 -0.08 -0.00 0.03 -0.00 0.00 16 7 -0.00 0.00 0.00 -0.02 -0.06 -0.00 -0.00 0.00 -0.00 17 1 0.01 0.00 -0.01 0.32 0.02 -0.07 -0.01 0.00 0.00 18 1 -0.01 0.01 0.01 -0.30 0.18 0.07 0.00 -0.00 0.00 19 1 -0.38 0.31 -0.00 0.20 -0.19 0.00 0.05 -0.03 0.00 20 1 -0.49 -0.17 0.00 0.42 0.13 -0.00 0.02 0.00 -0.00 21 8 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 22 1 0.06 0.02 -0.00 0.05 0.02 -0.00 0.47 0.24 -0.07 23 1 0.06 0.02 0.00 0.05 0.02 0.00 0.47 0.24 0.07 43 44 45 A A A Frequencies -- 1424.8191 1471.0787 1487.5076 Red. masses -- 1.3869 2.9675 1.0388 Frc consts -- 1.6589 3.7837 1.3543 IR Inten -- 8.5021 13.2701 7.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 -0.10 -0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 3 1 0.03 0.50 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.71 4 1 0.40 0.24 -0.09 0.00 -0.01 0.01 0.49 0.08 0.05 5 1 0.40 0.23 0.09 0.00 -0.01 -0.01 -0.49 -0.08 0.05 6 8 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.05 -0.01 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 8 6 0.02 -0.01 -0.00 0.05 0.15 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.13 -0.09 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.01 0.00 -0.19 0.05 0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.03 0.14 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.01 0.00 0.19 -0.04 -0.00 0.00 -0.00 -0.00 13 6 0.01 -0.01 -0.00 -0.16 -0.02 0.00 -0.00 -0.00 0.00 14 1 -0.03 0.03 0.00 0.07 -0.27 -0.00 0.00 -0.00 -0.00 15 1 -0.02 0.00 -0.00 -0.50 -0.25 -0.00 -0.00 -0.00 0.00 16 7 0.00 -0.00 0.00 -0.01 -0.06 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.23 -0.00 -0.04 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.20 0.10 0.04 -0.00 0.00 0.00 19 1 -0.03 0.02 -0.00 0.28 -0.42 0.00 0.00 -0.00 0.00 20 1 -0.01 -0.00 0.00 -0.20 -0.20 0.00 -0.00 -0.00 -0.00 21 8 0.00 0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 22 1 -0.33 -0.16 0.06 0.00 -0.01 0.01 -0.00 -0.04 0.00 23 1 -0.33 -0.16 -0.06 0.00 -0.01 -0.01 0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1498.8423 1518.4289 1549.3040 Red. masses -- 1.0470 1.0847 2.5994 Frc consts -- 1.3858 1.4735 3.6762 IR Inten -- 3.5765 7.9086 32.7327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.06 -0.00 0.01 -0.00 -0.00 2 6 0.03 -0.04 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 3 1 -0.04 -0.29 -0.00 -0.02 -0.17 -0.00 -0.00 -0.02 -0.00 4 1 -0.25 0.39 -0.34 -0.12 0.23 -0.19 -0.01 0.02 -0.02 5 1 -0.25 0.39 0.35 -0.12 0.22 0.19 -0.01 0.02 0.02 6 8 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.04 -0.02 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.17 -0.04 -0.00 9 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.12 -0.07 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.11 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.19 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.07 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.08 0.12 -0.00 14 1 0.00 -0.00 0.00 -0.02 0.02 0.00 0.36 -0.29 -0.00 15 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.45 0.07 0.00 16 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.00 17 1 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.12 -0.00 0.01 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.06 0.01 19 1 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.36 -0.27 0.00 20 1 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.43 0.08 -0.00 21 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 22 1 0.08 -0.27 0.21 -0.29 0.39 -0.37 -0.05 0.02 -0.03 23 1 0.08 -0.27 -0.21 -0.29 0.39 0.37 -0.05 0.02 0.03 49 50 51 A A A Frequencies -- 1608.6003 1644.8210 1661.3941 Red. masses -- 6.1971 3.0212 1.3926 Frc consts -- 9.4479 4.8158 2.2648 IR Inten -- 10.0322 124.3320 246.4768 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 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 7 6 0.05 -0.04 -0.00 0.01 -0.03 -0.00 0.00 -0.02 0.00 8 6 -0.09 -0.30 0.00 -0.12 0.04 0.00 -0.03 0.01 0.00 9 6 0.17 0.17 -0.00 0.20 -0.00 -0.00 0.06 0.00 0.00 10 6 0.01 -0.22 0.00 -0.18 0.09 -0.00 -0.06 0.03 0.00 11 6 0.09 0.38 -0.00 0.11 -0.03 0.01 0.07 -0.02 -0.01 12 6 -0.11 -0.19 0.00 -0.19 0.01 -0.00 -0.06 0.00 0.00 13 6 -0.07 0.22 0.00 0.17 -0.09 -0.00 0.05 -0.03 0.00 14 1 0.30 -0.12 -0.00 -0.14 0.21 0.00 -0.05 0.06 -0.00 15 1 0.25 -0.10 0.00 0.21 0.12 0.00 0.06 0.04 -0.00 16 7 -0.02 -0.07 -0.00 0.05 -0.01 0.01 -0.10 0.02 -0.02 17 1 0.30 0.01 -0.05 -0.49 -0.19 -0.11 0.60 0.27 0.19 18 1 -0.25 0.13 0.06 -0.34 0.39 -0.11 0.41 -0.52 0.19 19 1 -0.26 0.02 -0.00 0.14 -0.21 0.00 0.04 -0.07 -0.00 20 1 -0.33 0.03 0.00 -0.21 -0.13 0.00 -0.07 -0.04 -0.00 21 8 -0.03 0.05 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 22 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1742.2204 3034.0483 3049.7469 Red. masses -- 12.2437 1.0348 1.0578 Frc consts -- 21.8962 5.6126 5.7965 IR Inten -- 310.3233 20.0058 17.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 0.00 -0.00 0.02 -0.06 -0.00 2 6 0.01 -0.01 -0.00 -0.03 -0.04 0.00 -0.01 0.01 0.00 3 1 0.02 0.06 0.00 0.58 -0.12 -0.00 0.12 -0.03 -0.00 4 1 -0.02 -0.03 0.01 -0.13 0.30 0.47 0.01 -0.03 -0.05 5 1 -0.02 -0.03 -0.01 -0.13 0.30 -0.47 0.01 -0.03 0.04 6 8 0.02 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.31 0.74 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.03 -0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.06 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.06 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.07 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.09 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 7 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.05 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 8 0.17 -0.47 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.12 0.05 0.04 0.00 -0.01 -0.01 -0.13 0.37 0.58 23 1 0.12 0.06 -0.04 0.00 -0.01 0.01 -0.13 0.37 -0.57 55 56 57 A A A Frequencies -- 3081.2559 3098.0897 3109.0783 Red. masses -- 1.1067 1.1004 1.1056 Frc consts -- 6.1905 6.2231 6.2969 IR Inten -- 1.4033 28.1863 38.5323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 -0.00 0.01 -0.00 -0.00 0.00 -0.05 2 6 0.00 -0.00 0.05 -0.08 0.05 0.00 0.00 0.00 -0.08 3 1 -0.00 0.00 0.01 0.78 -0.15 -0.00 -0.00 0.00 -0.02 4 1 0.09 -0.21 -0.31 0.08 -0.22 -0.34 -0.13 0.32 0.48 5 1 -0.09 0.21 -0.31 0.08 -0.22 0.34 0.13 -0.32 0.47 6 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 7 -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 0.00 0.00 -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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.11 0.33 0.47 0.02 -0.06 -0.08 -0.07 0.22 0.31 23 1 0.11 -0.33 0.47 0.02 -0.06 0.09 0.07 -0.22 0.31 58 59 60 A A A Frequencies -- 3157.7363 3158.6012 3195.9624 Red. masses -- 1.0893 1.0892 1.0921 Frc consts -- 6.3994 6.4023 6.5722 IR Inten -- 12.6506 17.1114 2.7528 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.08 -0.00 10 6 -0.03 -0.03 0.00 -0.05 -0.06 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 0.02 -0.07 -0.00 -0.01 0.04 0.00 0.00 0.00 0.00 13 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 14 1 -0.10 -0.10 0.00 0.06 0.07 -0.00 0.04 0.04 -0.00 15 1 -0.24 0.84 0.00 0.12 -0.43 -0.00 0.00 -0.01 -0.00 16 7 -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 0.00 0.00 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 0.31 0.32 -0.00 0.60 0.63 -0.00 0.13 0.13 -0.00 20 1 0.02 -0.07 -0.00 0.05 -0.17 -0.00 -0.28 0.94 0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3203.6013 3568.5687 3667.7059 Red. masses -- 1.0919 1.0469 1.0998 Frc consts -- 6.6024 7.8551 8.7171 IR Inten -- 2.2591 39.7731 21.3436 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 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.06 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.68 0.71 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.05 0.16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 7 -0.00 -0.00 0.00 0.05 -0.01 0.03 -0.02 -0.08 0.00 17 1 -0.00 0.00 -0.00 -0.17 0.66 -0.20 -0.18 0.65 -0.22 18 1 -0.00 -0.00 -0.00 -0.45 -0.51 -0.20 0.45 0.49 0.22 19 1 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 165.07898 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 692.911483 4094.163975 4763.352198 X 0.999918 0.012667 0.001971 Y -0.012663 0.999918 -0.001986 Z -0.001996 0.001961 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12500 0.02116 0.01818 Rotational constants (GHZ): 2.60458 0.44081 0.37888 Zero-point vibrational energy 492185.4 (Joules/Mol) 117.63513 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.87 111.28 122.80 146.53 206.58 (Kelvin) 355.25 366.38 432.62 444.45 481.72 545.45 564.30 609.16 711.07 727.29 770.33 907.47 941.94 1018.45 1126.30 1170.06 1184.53 1188.04 1229.87 1246.23 1281.56 1399.23 1417.47 1478.87 1492.80 1549.36 1621.86 1634.87 1658.03 1695.42 1722.66 1847.06 1863.88 1887.34 1925.41 1955.96 2013.93 2050.00 2116.55 2140.19 2156.50 2184.68 2229.10 2314.42 2366.53 2390.38 2506.67 4365.32 4387.91 4433.24 4457.46 4473.27 4543.28 4544.52 4598.28 4609.27 5134.37 5277.01 Zero-point correction= 0.187464 (Hartree/Particle) Thermal correction to Energy= 0.199077 Thermal correction to Enthalpy= 0.200021 Thermal correction to Gibbs Free Energy= 0.149277 Sum of electronic and zero-point Energies= -554.793429 Sum of electronic and thermal Energies= -554.781816 Sum of electronic and thermal Enthalpies= -554.780872 Sum of electronic and thermal Free Energies= -554.831616 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.923 43.534 106.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.981 Vibrational 123.145 37.573 34.607 Vibration 1 0.594 1.981 5.181 Vibration 2 0.599 1.964 3.957 Vibration 3 0.601 1.959 3.764 Vibration 4 0.604 1.948 3.419 Vibration 5 0.616 1.910 2.756 Vibration 6 0.661 1.768 1.753 Vibration 7 0.665 1.755 1.698 Vibration 8 0.693 1.672 1.413 Vibration 9 0.698 1.657 1.368 Vibration 10 0.716 1.606 1.237 Vibration 11 0.749 1.515 1.043 Vibration 12 0.760 1.487 0.992 Vibration 13 0.786 1.419 0.881 Vibration 14 0.850 1.263 0.673 Vibration 15 0.861 1.238 0.645 Vibration 16 0.890 1.172 0.575 Q Log10(Q) Ln(Q) Total Bot 0.217485D-68 -68.662570 -158.101410 Total V=0 0.366933D+18 17.564587 40.443956 Vib (Bot) 0.198251D-82 -82.702785 -190.430200 Vib (Bot) 1 0.497164D+01 0.696500 1.603750 Vib (Bot) 2 0.266391D+01 0.425519 0.979794 Vib (Bot) 3 0.241093D+01 0.382185 0.880013 Vib (Bot) 4 0.201442D+01 0.304151 0.700333 Vib (Bot) 5 0.141478D+01 0.150688 0.346971 Vib (Bot) 6 0.791607D+00 -0.101490 -0.233690 Vib (Bot) 7 0.764741D+00 -0.116486 -0.268219 Vib (Bot) 8 0.632234D+00 -0.199122 -0.458495 Vib (Bot) 9 0.612524D+00 -0.212877 -0.490168 Vib (Bot) 10 0.556398D+00 -0.254614 -0.586271 Vib (Bot) 11 0.477218D+00 -0.321283 -0.739781 Vib (Bot) 12 0.457017D+00 -0.340068 -0.783036 Vib (Bot) 13 0.413645D+00 -0.383372 -0.882746 Vib (Bot) 14 0.334257D+00 -0.475920 -1.095846 Vib (Bot) 15 0.323544D+00 -0.490066 -1.128419 Vib (Bot) 16 0.297200D+00 -0.526951 -1.213350 Vib (V=0) 0.334481D+04 3.524372 8.115166 Vib (V=0) 1 0.549672D+01 0.740104 1.704151 Vib (V=0) 2 0.321043D+01 0.506563 1.166403 Vib (V=0) 3 0.296223D+01 0.471619 1.085943 Vib (V=0) 4 0.257555D+01 0.410870 0.946062 Vib (V=0) 5 0.200053D+01 0.301145 0.693412 Vib (V=0) 6 0.143629D+01 0.157243 0.362064 Vib (V=0) 7 0.141369D+01 0.150354 0.346203 Vib (V=0) 8 0.130605D+01 0.115961 0.267009 Vib (V=0) 9 0.129069D+01 0.110821 0.255174 Vib (V=0) 10 0.124805D+01 0.096232 0.221582 Vib (V=0) 11 0.119119D+01 0.075979 0.174949 Vib (V=0) 12 0.117740D+01 0.070922 0.163304 Vib (V=0) 13 0.114892D+01 0.060291 0.138826 Vib (V=0) 14 0.110144D+01 0.041960 0.096617 Vib (V=0) 15 0.109555D+01 0.039633 0.091257 Vib (V=0) 16 0.108166D+01 0.034091 0.078497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833665D+08 7.920992 18.238757 Rotational 0.131590D+07 6.119223 14.090033 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046477 -0.000003207 -0.000011003 2 6 0.000001933 -0.000000434 -0.000003013 3 1 0.000001383 0.000000181 -0.000000163 4 1 -0.000002137 0.000003320 0.000001955 5 1 -0.000001974 -0.000003530 0.000001817 6 8 0.000035001 -0.000001456 0.000047531 7 6 0.000026646 0.000017275 -0.000067499 8 6 0.000023946 -0.000003102 0.000025440 9 6 -0.000041768 -0.000001299 -0.000032452 10 6 0.000036417 -0.000001014 0.000004958 11 6 -0.000041160 0.000011195 -0.000026102 12 6 0.000046280 -0.000001725 0.000029532 13 6 -0.000055628 -0.000003184 -0.000009434 14 1 0.000007224 0.000000565 0.000004175 15 1 -0.000007788 -0.000000165 -0.000001795 16 7 0.000026549 -0.000019861 0.000012873 17 1 -0.000000803 0.000006440 0.000000564 18 1 -0.000002001 0.000005192 -0.000001302 19 1 -0.000005040 0.000000712 -0.000002061 20 1 0.000009909 0.000000440 0.000003776 21 8 -0.000024793 -0.000008439 0.000028243 22 1 0.000007534 -0.000004323 -0.000003515 23 1 0.000006748 0.000006421 -0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067499 RMS 0.000020420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036885 RMS 0.000009027 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 --- 0.00245 0.00276 0.00469 0.00593 0.01247 Eigenvalues --- 0.01478 0.01591 0.01714 0.01867 0.01992 Eigenvalues --- 0.02182 0.02295 0.02718 0.02812 0.02863 Eigenvalues --- 0.04346 0.04491 0.04671 0.06097 0.07064 Eigenvalues --- 0.09421 0.11166 0.11412 0.11789 0.11933 Eigenvalues --- 0.12392 0.12524 0.12922 0.13376 0.14294 Eigenvalues --- 0.16497 0.17665 0.19416 0.19857 0.20000 Eigenvalues --- 0.21413 0.22434 0.23317 0.24143 0.26840 Eigenvalues --- 0.30092 0.30964 0.32505 0.32969 0.33433 Eigenvalues --- 0.33483 0.34299 0.34737 0.35144 0.35384 Eigenvalues --- 0.35751 0.36189 0.36585 0.39808 0.41368 Eigenvalues --- 0.43704 0.44506 0.45049 0.46576 0.46903 Eigenvalues --- 0.47049 0.51048 0.82237 Angle between quadratic step and forces= 69.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025158 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 0.00000 0.00000 0.00002 0.00002 2.85998 R2 2.73012 -0.00004 0.00000 -0.00018 -0.00018 2.72994 R3 2.06246 0.00001 0.00000 0.00003 0.00003 2.06249 R4 2.06240 0.00001 0.00000 0.00004 0.00004 2.06245 R5 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R6 2.06287 0.00000 0.00000 0.00001 0.00001 2.06289 R7 2.06290 0.00000 0.00000 0.00001 0.00001 2.06292 R8 2.55855 0.00003 0.00000 0.00014 0.00014 2.55869 R9 2.79639 0.00000 0.00000 -0.00004 -0.00004 2.79636 R10 2.29023 -0.00004 0.00000 -0.00006 -0.00006 2.29017 R11 2.64274 0.00002 0.00000 0.00006 0.00006 2.64280 R12 2.64301 0.00002 0.00000 0.00005 0.00005 2.64307 R13 2.61112 -0.00002 0.00000 -0.00006 -0.00006 2.61106 R14 2.04556 0.00001 0.00000 0.00002 0.00002 2.04557 R15 2.65175 0.00001 0.00000 0.00004 0.00004 2.65180 R16 2.04964 0.00000 0.00000 0.00001 0.00001 2.04965 R17 2.65043 0.00002 0.00000 0.00007 0.00007 2.65051 R18 2.62235 -0.00003 0.00000 -0.00017 -0.00017 2.62218 R19 2.61430 -0.00003 0.00000 -0.00010 -0.00010 2.61420 R20 2.04967 0.00000 0.00000 0.00002 0.00002 2.04969 R21 2.04377 0.00001 0.00000 0.00002 0.00002 2.04378 R22 1.90616 -0.00000 0.00000 -0.00003 -0.00003 1.90613 R23 1.90621 -0.00000 0.00000 -0.00003 -0.00003 1.90619 A1 1.87958 -0.00000 0.00000 0.00002 0.00002 1.87961 A2 1.95506 0.00000 0.00000 -0.00002 -0.00002 1.95504 A3 1.95505 0.00000 0.00000 -0.00005 -0.00005 1.95500 A4 1.89693 0.00000 0.00000 0.00007 0.00007 1.89701 A5 1.89687 0.00000 0.00000 0.00005 0.00005 1.89692 A6 1.87901 -0.00000 0.00000 -0.00007 -0.00007 1.87894 A7 1.91384 -0.00000 0.00000 0.00000 0.00000 1.91384 A8 1.93867 0.00000 0.00000 0.00001 0.00001 1.93867 A9 1.93876 0.00000 0.00000 -0.00000 -0.00000 1.93876 A10 1.88916 0.00000 0.00000 -0.00000 -0.00000 1.88916 A11 1.88914 0.00000 0.00000 0.00000 0.00000 1.88914 A12 1.89288 -0.00000 0.00000 -0.00001 -0.00001 1.89288 A13 2.02329 -0.00000 0.00000 -0.00000 -0.00000 2.02328 A14 1.96718 -0.00000 0.00000 -0.00005 -0.00005 1.96713 A15 2.14200 -0.00001 0.00000 -0.00004 -0.00004 2.14195 A16 2.17401 0.00001 0.00000 0.00009 0.00009 2.17410 A17 2.06793 -0.00000 0.00000 -0.00001 -0.00001 2.06792 A18 2.14603 0.00001 0.00000 0.00005 0.00005 2.14607 A19 2.06923 -0.00001 0.00000 -0.00003 -0.00003 2.06920 A20 2.11143 0.00000 0.00000 0.00003 0.00003 2.11146 A21 2.06912 -0.00001 0.00000 -0.00010 -0.00010 2.06902 A22 2.10264 0.00001 0.00000 0.00007 0.00007 2.10271 A23 2.10271 -0.00000 0.00000 -0.00001 -0.00001 2.10270 A24 2.09425 0.00001 0.00000 0.00005 0.00005 2.09430 A25 2.08622 -0.00000 0.00000 -0.00004 -0.00004 2.08618 A26 2.07003 -0.00000 0.00000 -0.00002 -0.00002 2.07000 A27 2.10575 0.00001 0.00000 0.00004 0.00004 2.10579 A28 2.10642 -0.00000 0.00000 -0.00001 -0.00001 2.10641 A29 2.10462 0.00000 0.00000 0.00003 0.00003 2.10465 A30 2.08584 -0.00001 0.00000 -0.00008 -0.00008 2.08575 A31 2.09272 0.00000 0.00000 0.00006 0.00006 2.09278 A32 2.10835 0.00000 0.00000 0.00001 0.00001 2.10836 A33 2.08559 -0.00001 0.00000 -0.00007 -0.00007 2.08552 A34 2.08924 0.00001 0.00000 0.00006 0.00006 2.08931 A35 2.03134 0.00000 0.00000 0.00022 0.00022 2.03157 A36 2.03060 0.00001 0.00000 0.00025 0.00025 2.03085 A37 1.97134 -0.00000 0.00000 0.00024 0.00024 1.97158 D1 -3.14153 0.00000 0.00000 0.00005 0.00005 -3.14148 D2 -1.05420 0.00000 0.00000 0.00005 0.00005 -1.05415 D3 1.05430 0.00000 0.00000 0.00004 0.00004 1.05435 D4 1.05679 -0.00000 0.00000 -0.00005 -0.00005 1.05674 D5 -3.13907 -0.00000 0.00000 -0.00004 -0.00004 -3.13912 D6 -1.03057 -0.00000 0.00000 -0.00005 -0.00005 -1.03062 D7 -1.05673 0.00000 0.00000 0.00009 0.00009 -1.05664 D8 1.03060 0.00000 0.00000 0.00010 0.00010 1.03069 D9 3.13910 0.00000 0.00000 0.00009 0.00009 3.13919 D10 3.13983 0.00000 0.00000 0.00057 0.00057 3.14040 D11 -1.02188 0.00000 0.00000 0.00060 0.00060 -1.02128 D12 1.01839 0.00000 0.00000 0.00059 0.00059 1.01898 D13 -3.14047 -0.00000 0.00000 -0.00014 -0.00014 -3.14061 D14 0.00100 0.00000 0.00000 -0.00001 -0.00001 0.00099 D15 3.14010 0.00000 0.00000 -0.00009 -0.00009 3.14001 D16 -0.00290 0.00000 0.00000 -0.00013 -0.00013 -0.00303 D17 -0.00137 -0.00001 0.00000 -0.00022 -0.00022 -0.00159 D18 3.13882 -0.00001 0.00000 -0.00027 -0.00027 3.13855 D19 3.14011 -0.00000 0.00000 -0.00003 -0.00003 3.14008 D20 -0.00025 -0.00000 0.00000 -0.00003 -0.00003 -0.00028 D21 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D22 -3.14050 0.00000 0.00000 0.00001 0.00001 -3.14049 D23 -3.13978 0.00000 0.00000 0.00005 0.00005 -3.13974 D24 0.00047 0.00000 0.00000 0.00005 0.00005 0.00052 D25 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D26 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14066 D27 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D28 3.13716 -0.00000 0.00000 -0.00001 -0.00001 3.13714 D29 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D30 -0.00569 -0.00000 0.00000 -0.00001 -0.00001 -0.00571 D31 0.00265 -0.00000 0.00000 -0.00002 -0.00002 0.00263 D32 3.09677 0.00000 0.00000 0.00009 0.00009 3.09687 D33 -3.13593 -0.00000 0.00000 -0.00001 -0.00001 -3.13594 D34 -0.04181 0.00000 0.00000 0.00010 0.00010 -0.04171 D35 -0.00238 0.00000 0.00000 0.00003 0.00003 -0.00235 D36 3.13576 0.00000 0.00000 0.00003 0.00003 3.13580 D37 -3.09649 -0.00000 0.00000 -0.00008 -0.00008 -3.09657 D38 0.04166 -0.00000 0.00000 -0.00008 -0.00008 0.04158 D39 2.78918 0.00000 0.00000 0.00054 0.00054 2.78972 D40 0.39801 -0.00001 0.00000 -0.00046 -0.00046 0.39755 D41 -0.40087 0.00001 0.00000 0.00066 0.00066 -0.40022 D42 -2.79204 -0.00000 0.00000 -0.00035 -0.00035 -2.79239 D43 0.00088 -0.00000 0.00000 -0.00003 -0.00003 0.00085 D44 -3.13937 -0.00000 0.00000 -0.00003 -0.00003 -3.13940 D45 -3.13726 -0.00000 0.00000 -0.00002 -0.00002 -3.13728 D46 0.00568 -0.00000 0.00000 -0.00002 -0.00002 0.00565 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.658407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4447 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3539 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4798 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2119 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3985 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3986 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3817 -DE/DX = 0.0 ! ! R14 R(9,20) 1.0825 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4032 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0846 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4025 -DE/DX = 0.0 ! ! R18 R(11,16) 1.3877 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3834 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0846 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0815 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0087 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.6921 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0165 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.0163 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.6863 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.6828 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.6595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6547 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0774 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0829 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.241 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2395 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4542 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9258 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.7109 -DE/DX = 0.0 ! ! A15 A(6,7,21) 122.7275 -DE/DX = 0.0 ! ! A16 A(8,7,21) 124.5616 -DE/DX = 0.0 ! ! A17 A(7,8,9) 118.4835 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.9584 -DE/DX = 0.0 ! ! A19 A(9,8,13) 118.5581 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.9759 -DE/DX = 0.0 ! ! A21 A(8,9,20) 118.5518 -DE/DX = 0.0 ! ! A22 A(10,9,20) 120.4722 -DE/DX = 0.0 ! ! A23 A(9,10,11) 120.4766 -DE/DX = 0.0 ! ! A24 A(9,10,19) 119.9916 -DE/DX = 0.0 ! ! A25 A(11,10,19) 119.5315 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.6037 -DE/DX = 0.0 ! ! A27 A(10,11,16) 120.6507 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.6889 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.5859 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.5096 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.9042 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.7996 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.4955 -DE/DX = 0.0 ! ! A34 A(12,13,14) 119.7049 -DE/DX = 0.0 ! ! A35 A(11,16,17) 116.3875 -DE/DX = 0.0 ! ! A36 A(11,16,18) 116.3447 -DE/DX = 0.0 ! ! A37 A(17,16,18) 112.9494 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9962 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4012 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.4072 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.5494 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.8556 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.0473 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.5461 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.0489 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.8572 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.8989 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -58.5495 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.3495 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -179.9359 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) 0.057 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 179.9144 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) -0.1661 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) -0.0784 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) 179.8411 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 179.9152 -DE/DX = 0.0 ! ! D20 D(7,8,9,20) -0.0141 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) -0.0079 -DE/DX = 0.0 ! ! D22 D(13,8,9,20) -179.9372 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) -179.8962 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0271 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0232 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 179.9466 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) -0.081 -DE/DX = 0.0 ! ! D28 D(8,9,10,19) 179.7458 -DE/DX = 0.0 ! ! D29 D(20,9,10,11) 179.847 -DE/DX = 0.0 ! ! D30 D(20,9,10,19) -0.3263 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.1517 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 177.432 -DE/DX = 0.0 ! ! D33 D(19,10,11,12) -179.6758 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) -2.3956 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) -0.1366 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 179.6661 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) -177.4158 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 2.3869 -DE/DX = 0.0 ! ! D39 D(10,11,16,17) 159.8083 -DE/DX = 0.0 ! ! D40 D(10,11,16,18) 22.8044 -DE/DX = 0.0 ! ! D41 D(12,11,16,17) -22.9684 -DE/DX = 0.0 ! ! D42 D(12,11,16,18) -159.9723 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0504 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -179.8728 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) -179.7516 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.3252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137945D+01 0.350622D+01 0.116955D+02 x -0.130061D+01 -0.330582D+01 -0.110270D+02 y -0.356930D+00 -0.907227D+00 -0.302618D+01 z 0.289653D+00 0.736226D+00 0.245578D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129620D+03 0.192077D+02 0.213715D+02 aniso 0.984230D+02 0.145848D+02 0.162278D+02 xx 0.173547D+03 0.257170D+02 0.286140D+02 yx 0.947271D+00 0.140371D+00 0.156184D+00 yy 0.759088D+02 0.112485D+02 0.125157D+02 zx 0.278034D+02 0.412004D+01 0.458416D+01 zy -0.527791D-01 -0.782106D-02 -0.870210D-02 zz 0.139405D+03 0.206577D+02 0.229848D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09085274 0.01842728 -0.09134122 6 2.72123946 0.79096815 0.72330850 1 4.01474323 0.64705920 -0.87911317 1 2.74596178 2.73949373 1.40012700 1 3.42084941 -0.43248618 2.22972194 8 -1.54844083 0.23794484 2.08076895 6 -4.00160198 -0.37970925 1.69777004 6 -5.55721337 -0.10425751 4.00515434 6 -8.13256216 -0.68046823 3.86511469 6 -9.67469594 -0.46088799 5.96072466 6 -8.68105802 0.34569553 8.28320124 6 -6.09907020 0.92697909 8.42545047 6 -4.56710768 0.70306638 6.31890583 1 -2.57886674 1.15470820 6.45996220 1 -5.30387918 1.56292680 10.20432149 7 -10.24152399 0.66475960 10.36643489 1 -9.38993949 0.65792503 12.07177804 1 -11.88211891 -0.30573492 10.35100746 1 -11.66967459 -0.90830121 5.81612416 1 -8.89825835 -1.30714509 2.07478417 8 -4.80012861 -1.07879193 -0.33171089 1 0.03204193 -1.92846062 -0.76950570 1 -0.63909023 1.22694485 -1.59472990 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137945D+01 0.350622D+01 0.116955D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137945D+01 0.350622D+01 0.116955D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129620D+03 0.192077D+02 0.213715D+02 aniso 0.984230D+02 0.145848D+02 0.162278D+02 xx 0.153056D+03 0.226805D+02 0.252355D+02 yx 0.712253D+01 0.105545D+01 0.117435D+01 yy 0.808415D+02 0.119795D+02 0.133290D+02 zx -0.348900D+02 -0.517016D+01 -0.575258D+01 zy 0.132495D+02 0.196338D+01 0.218455D+01 zz 0.154964D+03 0.229632D+02 0.255501D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O2\BESSELMAN\11- May-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C9H11O2N benzocaine\\0,1\C,0.056362362,0.0120250196,0 .0377031414\C,-0.0632241345,0.0060233286,1.5463881753\H,0.9332330521,0 .0154832901,1.9940017236\H,-0.6053369913,0.8847748254,1.9007267486\H,- 0.5860651952,-0.8864854584,1.8953121566\O,-1.2809454626,-0.0007483572, 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Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 3 hours 43 minutes 14.0 seconds. Elapsed time: 0 days 0 hours 18 minutes 37.5 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 17:58:01 2021.