Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572024/Gau-11074.inp" -scrdir="/scratch/webmo-13362/572024/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11075. 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 10-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --------------------------- C10H10O3N(+1) ortho-arenium --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 H 9 B13 10 A12 1 D11 0 H 7 B14 8 A13 3 D12 0 H 6 B15 5 A14 4 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 N 4 B18 5 A17 6 D16 0 O 19 B19 4 A18 5 D17 0 O 19 B20 4 A19 5 D18 0 O 2 B21 3 A20 4 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.514 B2 1.36306 B3 1.5277 B4 1.5893 B5 1.53437 B6 1.33927 B7 1.35088 B8 1.51748 B9 1.52619 B10 1.11686 B11 1.11674 B12 1.1162 B13 1.11577 B14 1.10341 B15 1.10293 B16 1.09165 B17 1.11666 B18 1.52135 B19 1.22301 B20 1.22178 B21 1.21083 B22 1.11596 B23 1.11551 A1 123.0419 A2 116.28664 A3 110.36363 A4 115.44637 A5 118.55003 A6 123.60195 A7 121.35873 A8 110.75505 A9 109.77701 A10 110.76874 A11 108.13751 A12 110.06013 A13 118.61148 A14 119.51676 A15 121.44001 A16 105.91479 A17 109.56357 A18 114.02895 A19 109.29398 A20 116.65065 A21 109.73514 A22 107.96768 D1 179.75524 D2 167.8778 D3 23.59422 D4 -23.38448 D5 -13.90959 D6 -178.03074 D7 25.99126 D8 67.91914 D9 -173.4053 D10 176.76495 D11 -66.27935 D12 -178.42521 D13 166.2791 D14 142.61078 D15 141.31152 D16 -101.25323 D17 97.80994 D18 -50.39591 D19 -0.52341 D20 147.46151 D21 -95.371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 estimate D2E/DX2 ! ! R2 R(1,10) 1.5262 estimate D2E/DX2 ! ! R3 R(1,23) 1.116 estimate D2E/DX2 ! ! R4 R(1,24) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3631 estimate D2E/DX2 ! ! R6 R(2,22) 1.2108 estimate D2E/DX2 ! ! R7 R(3,4) 1.5277 estimate D2E/DX2 ! ! R8 R(3,8) 1.3509 estimate D2E/DX2 ! ! R9 R(4,5) 1.5893 estimate D2E/DX2 ! ! R10 R(4,18) 1.1167 estimate D2E/DX2 ! ! R11 R(4,19) 1.5214 estimate D2E/DX2 ! ! R12 R(5,6) 1.5344 estimate D2E/DX2 ! ! R13 R(5,17) 1.0917 estimate D2E/DX2 ! ! R14 R(6,7) 1.3393 estimate D2E/DX2 ! ! R15 R(6,16) 1.1029 estimate D2E/DX2 ! ! R16 R(7,8) 1.3483 estimate D2E/DX2 ! ! R17 R(7,15) 1.1034 estimate D2E/DX2 ! ! R18 R(8,9) 1.5175 estimate D2E/DX2 ! ! R19 R(9,10) 1.5282 estimate D2E/DX2 ! ! R20 R(9,13) 1.1162 estimate D2E/DX2 ! ! R21 R(9,14) 1.1158 estimate D2E/DX2 ! ! R22 R(10,11) 1.1169 estimate D2E/DX2 ! ! R23 R(10,12) 1.1167 estimate D2E/DX2 ! ! R24 R(19,20) 1.223 estimate D2E/DX2 ! ! R25 R(19,21) 1.2218 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.7551 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.7351 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.9677 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.8672 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.7089 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.7371 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.0419 estimate D2E/DX2 ! ! A8 A(1,2,22) 120.3069 estimate D2E/DX2 ! ! A9 A(3,2,22) 116.6507 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.2866 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0873 estimate D2E/DX2 ! ! A12 A(4,3,8) 123.6019 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.3636 estimate D2E/DX2 ! ! A14 A(3,4,18) 108.8996 estimate D2E/DX2 ! ! A15 A(3,4,19) 112.8449 estimate D2E/DX2 ! ! A16 A(5,4,18) 105.9148 estimate D2E/DX2 ! ! A17 A(5,4,19) 109.5636 estimate D2E/DX2 ! ! A18 A(18,4,19) 109.0072 estimate D2E/DX2 ! ! A19 A(4,5,6) 115.4464 estimate D2E/DX2 ! ! A20 A(4,5,17) 121.5607 estimate D2E/DX2 ! ! A21 A(6,5,17) 121.44 estimate D2E/DX2 ! ! A22 A(5,6,7) 118.55 estimate D2E/DX2 ! ! A23 A(5,6,16) 119.5168 estimate D2E/DX2 ! ! A24 A(7,6,16) 121.2038 estimate D2E/DX2 ! ! A25 A(6,7,8) 125.1897 estimate D2E/DX2 ! ! A26 A(6,7,15) 116.1986 estimate D2E/DX2 ! ! A27 A(8,7,15) 118.6115 estimate D2E/DX2 ! ! A28 A(3,8,7) 122.1539 estimate D2E/DX2 ! ! A29 A(3,8,9) 121.3587 estimate D2E/DX2 ! ! A30 A(7,8,9) 116.4827 estimate D2E/DX2 ! ! A31 A(8,9,10) 111.6541 estimate D2E/DX2 ! ! A32 A(8,9,13) 111.4808 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.091 estimate D2E/DX2 ! ! A34 A(10,9,13) 108.1375 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.0601 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.3295 estimate D2E/DX2 ! ! A37 A(1,10,9) 107.9622 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.777 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.7687 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.7634 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.979 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.5912 estimate D2E/DX2 ! ! A43 A(4,19,20) 114.029 estimate D2E/DX2 ! ! A44 A(4,19,21) 109.294 estimate D2E/DX2 ! ! A45 A(20,19,21) 126.7372 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 25.9913 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -153.7203 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 147.4615 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -32.25 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -95.371 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 84.9175 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -51.7053 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 67.9191 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -173.4053 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -173.0977 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -53.4733 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 65.2022 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 68.0267 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -172.3489 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -53.6734 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.7552 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 1.4758 estimate D2E/DX2 ! ! D18 D(22,2,3,4) -0.5234 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -178.8029 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 167.8778 estimate D2E/DX2 ! ! D21 D(2,3,4,18) 52.0141 estimate D2E/DX2 ! ! D22 D(2,3,4,19) -69.1695 estimate D2E/DX2 ! ! D23 D(8,3,4,5) -13.9096 estimate D2E/DX2 ! ! D24 D(8,3,4,18) -129.7733 estimate D2E/DX2 ! ! D25 D(8,3,4,19) 109.0431 estimate D2E/DX2 ! ! D26 D(2,3,8,7) 179.2991 estimate D2E/DX2 ! ! D27 D(2,3,8,9) 0.1171 estimate D2E/DX2 ! ! D28 D(4,3,8,7) 1.1512 estimate D2E/DX2 ! ! D29 D(4,3,8,9) -178.0307 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 23.5942 estimate D2E/DX2 ! ! D31 D(3,4,5,17) -142.3826 estimate D2E/DX2 ! ! D32 D(18,4,5,6) 141.3115 estimate D2E/DX2 ! ! D33 D(18,4,5,17) -24.6653 estimate D2E/DX2 ! ! D34 D(19,4,5,6) -101.2532 estimate D2E/DX2 ! ! D35 D(19,4,5,17) 92.77 estimate D2E/DX2 ! ! D36 D(3,4,19,20) -25.5873 estimate D2E/DX2 ! ! D37 D(3,4,19,21) -173.7931 estimate D2E/DX2 ! ! D38 D(5,4,19,20) 97.8099 estimate D2E/DX2 ! ! D39 D(5,4,19,21) -50.3959 estimate D2E/DX2 ! ! D40 D(18,4,19,20) -146.7097 estimate D2E/DX2 ! ! D41 D(18,4,19,21) 65.0845 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -23.3845 estimate D2E/DX2 ! ! D43 D(4,5,6,16) 166.2791 estimate D2E/DX2 ! ! D44 D(17,5,6,7) 142.6108 estimate D2E/DX2 ! ! D45 D(17,5,6,16) -27.7256 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 10.5543 estimate D2E/DX2 ! ! D47 D(5,6,7,15) -169.6084 estimate D2E/DX2 ! ! D48 D(16,6,7,8) -179.279 estimate D2E/DX2 ! ! D49 D(16,6,7,15) 0.5583 estimate D2E/DX2 ! ! D50 D(6,7,8,3) 1.4085 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -179.3719 estimate D2E/DX2 ! ! D52 D(15,7,8,3) -178.4252 estimate D2E/DX2 ! ! D53 D(15,7,8,9) 0.7944 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -29.182 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -150.2579 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 92.0123 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 151.5917 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 30.5158 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -87.214 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 53.7643 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -65.8686 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 175.3342 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 176.7649 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 57.132 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -61.6652 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -66.2793 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 174.0877 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 55.2905 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= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513995 3 6 0 1.142614 0.000000 2.257206 4 6 0 0.962920 0.005851 3.774287 5 6 0 2.343771 -0.307674 4.495963 6 6 0 3.602251 0.006085 3.676160 7 6 0 3.503196 0.045315 2.341132 8 6 0 2.347422 0.030103 1.646963 9 6 0 2.465888 0.067079 0.134567 10 6 0 1.282807 -0.625424 -0.540842 11 1 0 1.299494 -1.717042 -0.305318 12 1 0 1.337800 -0.518824 -1.651123 13 1 0 3.403573 -0.427916 -0.214201 14 1 0 2.516156 1.135514 -0.183015 15 1 0 4.453899 0.096510 1.783411 16 1 0 4.584354 0.033712 4.177331 17 1 0 2.390453 -0.918308 5.399649 18 1 0 0.272738 -0.824182 4.059966 19 7 0 0.401397 1.319422 4.297489 20 8 0 0.637681 2.282386 3.581516 21 8 0 0.400155 1.299863 5.519111 22 8 0 -1.045340 -0.005263 2.125019 23 1 0 -0.885530 -0.564981 -0.376829 24 1 0 -0.099324 1.056444 -0.344112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513995 0.000000 3 C 2.529930 1.363059 0.000000 4 C 3.895188 2.456861 1.527697 0.000000 5 C 5.079528 3.805267 2.559193 1.589296 0.000000 6 C 5.146883 4.201334 2.839592 2.641155 1.534371 7 C 4.213708 3.599805 2.362508 2.916932 2.472279 8 C 2.867714 2.351378 1.350875 2.538295 2.868955 9 C 2.470468 2.826291 2.502229 3.938301 4.379169 10 C 1.526191 2.501820 2.870519 4.372776 5.157132 11 H 2.174888 2.819010 3.088588 4.441264 5.111666 12 H 2.187485 3.475177 3.947443 5.463597 6.232433 13 H 3.437048 3.841104 3.376818 4.696060 4.829418 14 H 2.766573 3.240413 3.021703 4.398740 4.899524 15 H 4.798654 4.463083 3.346401 4.019793 3.460338 16 H 6.202220 5.301962 3.941268 3.643900 2.288730 17 H 5.976099 4.653586 3.503618 2.352386 1.091651 18 H 4.151745 2.689912 2.164695 1.116655 2.178543 19 N 4.513359 3.106418 2.540282 1.521353 2.541583 20 O 4.294553 3.144927 2.686641 2.307715 3.233475 21 O 5.684220 4.229742 3.588999 2.244010 2.721884 22 O 2.368220 1.210832 2.191950 2.598715 4.147156 23 H 1.115960 2.163003 3.372049 4.579780 5.851383 24 H 1.115506 2.139743 3.070072 4.381018 5.590693 6 7 8 9 10 6 C 0.000000 7 C 1.339272 0.000000 8 C 2.385961 1.348301 0.000000 9 C 3.719935 2.438321 1.517479 0.000000 10 C 4.854043 3.699431 2.519844 1.528208 0.000000 11 H 4.911622 3.868579 2.821715 2.176479 1.116861 12 H 5.812333 4.576603 3.492568 2.191929 1.116742 13 H 3.919533 2.600692 2.188417 1.116205 2.154844 14 H 4.165146 2.921318 2.144580 1.115768 2.179471 15 H 2.077493 1.103408 2.111936 2.582971 3.997395 16 H 1.102933 2.130884 3.377372 4.564313 5.796191 17 H 2.300733 3.394303 3.870915 5.357029 6.049966 18 H 3.452870 3.761154 3.294950 4.583994 4.714570 19 N 3.515163 3.882247 3.531946 4.812525 5.288549 20 O 3.738874 3.841122 3.426148 4.486801 5.085802 21 O 3.914557 4.615443 4.516378 5.897484 6.419411 22 O 4.899620 4.553949 3.426459 4.036812 3.593282 23 H 6.073962 5.198143 3.860290 3.448626 2.175370 24 H 5.564845 4.605548 3.317276 2.790751 2.185788 11 12 13 14 15 11 H 0.000000 12 H 1.802327 0.000000 13 H 2.469271 2.518020 0.000000 14 H 3.103595 2.506132 1.797997 0.000000 15 H 4.195478 4.678112 2.317037 2.949781 0.000000 16 H 5.826628 6.694497 4.570875 4.950154 2.398294 17 H 5.863004 7.140101 5.725575 5.949800 4.285422 18 H 4.572431 5.817571 5.312970 5.184227 4.848967 19 N 5.586817 6.296188 5.693996 4.957917 4.923299 20 O 5.616129 5.976408 5.422487 4.360697 4.751290 21 O 6.620763 7.456477 6.699001 6.084301 5.642372 22 O 3.786155 4.494702 5.044146 4.394616 5.510779 23 H 2.471171 2.563035 4.294372 3.807980 5.797733 24 H 3.106513 2.501014 3.806637 2.621629 5.116607 16 17 18 19 20 16 H 0.000000 17 H 2.685816 0.000000 18 H 4.397703 2.507654 0.000000 19 N 4.377741 3.190381 2.160557 0.000000 20 O 4.581239 4.077040 3.164311 1.223008 0.000000 21 O 4.572859 2.982589 2.580099 1.221779 2.185416 22 O 5.992242 4.833377 2.480318 2.927024 3.191753 23 H 7.142719 6.650158 4.592811 5.201578 5.108441 24 H 6.589861 6.564253 4.803237 4.675932 4.178118 21 22 23 24 21 O 0.000000 22 O 3.913141 0.000000 23 H 6.316070 2.568670 0.000000 24 H 5.889492 2.849346 1.802279 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433266 -1.342631 0.054110 2 6 0 -0.964411 -1.249785 -0.300893 3 6 0 -0.263501 -0.081302 -0.264816 4 6 0 1.212930 -0.165882 -0.648037 5 6 0 1.812961 1.290108 -0.862322 6 6 0 1.071261 2.421865 -0.138925 7 6 0 -0.212733 2.235803 0.193323 8 6 0 -0.869509 1.060049 0.128804 9 6 0 -2.329963 1.077272 0.540535 10 6 0 -3.131775 -0.006001 -0.179906 11 1 0 -3.167441 0.215296 -1.274043 12 1 0 -4.184154 -0.038643 0.192310 13 1 0 -2.804514 2.063756 0.322447 14 1 0 -2.380694 0.920788 1.644110 15 1 0 -0.758208 3.126973 0.547982 16 1 0 1.546857 3.412942 -0.049272 17 1 0 2.541275 1.497941 -1.648494 18 1 0 1.301616 -0.681824 -1.634372 19 7 0 2.047954 -0.914812 0.379754 20 8 0 1.581936 -0.894519 1.510313 21 8 0 3.228447 -0.837705 0.074409 22 8 0 -0.354452 -2.238705 -0.641629 23 1 0 -2.919821 -2.137423 -0.559842 24 1 0 -2.509998 -1.645662 1.124921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1269461 0.6664272 0.4805354 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 905.4986703757 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 6.89D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -667.006607390 A.U. after 24 cycles NFock= 24 Conv=0.60D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36678 -19.36420 -19.30389 -14.75614 -10.48957 Alpha occ. eigenvalues -- -10.46131 -10.43060 -10.42960 -10.42719 -10.41270 Alpha occ. eigenvalues -- -10.40472 -10.35973 -10.33843 -10.33656 -1.40967 Alpha occ. eigenvalues -- -1.23868 -1.21726 -1.08823 -1.00783 -1.00042 Alpha occ. eigenvalues -- -0.93284 -0.90716 -0.87443 -0.82219 -0.79668 Alpha occ. eigenvalues -- -0.77487 -0.73823 -0.72194 -0.71293 -0.69612 Alpha occ. eigenvalues -- -0.68195 -0.66932 -0.65632 -0.63090 -0.62383 Alpha occ. eigenvalues -- -0.60833 -0.58728 -0.57960 -0.57501 -0.57073 Alpha occ. eigenvalues -- -0.55551 -0.52828 -0.50812 -0.48873 -0.48724 Alpha occ. eigenvalues -- -0.48312 -0.47430 -0.46870 -0.44698 -0.41112 Alpha virt. eigenvalues -- -0.35442 -0.26095 -0.25090 -0.14581 -0.10943 Alpha virt. eigenvalues -- -0.08629 -0.06582 -0.04806 -0.04398 -0.02594 Alpha virt. eigenvalues -- -0.01492 -0.00353 0.01032 0.02287 0.03107 Alpha virt. eigenvalues -- 0.03458 0.03965 0.04973 0.06373 0.06887 Alpha virt. eigenvalues -- 0.08858 0.09767 0.10821 0.13673 0.16259 Alpha virt. eigenvalues -- 0.20014 0.20706 0.24184 0.27242 0.29686 Alpha virt. eigenvalues -- 0.30509 0.31705 0.33666 0.35162 0.35466 Alpha virt. eigenvalues -- 0.36176 0.37215 0.39224 0.39868 0.42065 Alpha virt. eigenvalues -- 0.43008 0.43412 0.45088 0.45552 0.48097 Alpha virt. eigenvalues -- 0.50409 0.51426 0.52010 0.53205 0.54402 Alpha virt. eigenvalues -- 0.55504 0.57764 0.59038 0.59659 0.61971 Alpha virt. eigenvalues -- 0.63049 0.63536 0.64581 0.65170 0.65974 Alpha virt. eigenvalues -- 0.68607 0.68793 0.69398 0.70808 0.71880 Alpha virt. eigenvalues -- 0.72350 0.74265 0.76226 0.76675 0.77277 Alpha virt. eigenvalues -- 0.78388 0.79531 0.80305 0.83883 0.85111 Alpha virt. eigenvalues -- 0.86655 0.88054 0.88753 0.91589 0.94503 Alpha virt. eigenvalues -- 0.96956 0.97757 0.98364 0.99483 1.02108 Alpha virt. eigenvalues -- 1.05669 1.07046 1.10765 1.13223 1.18666 Alpha virt. eigenvalues -- 1.21554 1.22760 1.26178 1.29884 1.30481 Alpha virt. eigenvalues -- 1.32616 1.34335 1.38131 1.39719 1.44989 Alpha virt. eigenvalues -- 1.46158 1.47024 1.49719 1.52901 1.54203 Alpha virt. eigenvalues -- 1.56656 1.58795 1.59678 1.59907 1.63667 Alpha virt. eigenvalues -- 1.64580 1.65670 1.67328 1.67695 1.69054 Alpha virt. eigenvalues -- 1.70280 1.72988 1.73856 1.75238 1.77258 Alpha virt. eigenvalues -- 1.78027 1.79857 1.80876 1.83442 1.86583 Alpha virt. eigenvalues -- 1.87339 1.89186 1.91636 1.93159 1.95619 Alpha virt. eigenvalues -- 1.95847 2.00423 2.02124 2.04151 2.06704 Alpha virt. eigenvalues -- 2.09306 2.10643 2.13168 2.15174 2.16434 Alpha virt. eigenvalues -- 2.21036 2.22512 2.28184 2.30054 2.33070 Alpha virt. eigenvalues -- 2.35025 2.37759 2.40028 2.41223 2.42519 Alpha virt. eigenvalues -- 2.45507 2.47042 2.50165 2.51781 2.56599 Alpha virt. eigenvalues -- 2.58299 2.59779 2.66678 2.68725 2.71862 Alpha virt. eigenvalues -- 2.73531 2.83161 2.85771 2.86770 3.11804 Alpha virt. eigenvalues -- 3.14990 3.48065 3.59043 3.70821 3.86657 Alpha virt. eigenvalues -- 3.90261 3.97398 4.02928 4.06666 4.16822 Alpha virt. eigenvalues -- 4.20615 4.31125 4.32341 4.49531 4.59045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.306686 0.390649 -0.150668 0.007947 0.000076 -0.000061 2 C 0.390649 4.548417 0.252154 -0.056630 0.006821 -0.000609 3 C -0.150668 0.252154 5.344463 0.222593 -0.037104 -0.038738 4 C 0.007947 -0.056630 0.222593 5.460004 0.296206 -0.024214 5 C 0.000076 0.006821 -0.037104 0.296206 5.081083 0.439418 6 C -0.000061 -0.000609 -0.038738 -0.024214 0.439418 4.988712 7 C 0.001293 0.011174 0.006349 -0.033579 -0.011649 0.472481 8 C -0.017883 -0.006199 0.483958 -0.048755 -0.029000 -0.023683 9 C -0.049060 -0.028301 -0.060061 0.005782 -0.000118 0.009204 10 C 0.306275 -0.028366 0.003502 -0.000458 -0.000054 -0.000257 11 H -0.040178 -0.003690 0.002672 -0.000099 -0.000003 -0.000012 12 H -0.025018 0.002959 0.000223 0.000014 0.000000 0.000002 13 H 0.004589 0.000399 0.002843 -0.000101 0.000007 0.000697 14 H -0.003607 -0.000194 -0.001811 -0.000204 0.000015 -0.000459 15 H 0.000028 -0.000079 0.005809 -0.000152 0.004463 -0.046301 16 H 0.000000 0.000004 0.000270 0.002299 -0.032685 0.363383 17 H 0.000001 -0.000090 0.001833 -0.026383 0.355829 -0.024610 18 H 0.000193 -0.004614 -0.029747 0.341488 -0.026864 0.002640 19 N -0.000145 -0.002116 -0.022010 0.199206 -0.031583 0.000742 20 O -0.000092 0.002328 -0.000799 -0.089946 -0.006543 0.002367 21 O 0.000001 0.000257 0.005754 -0.103547 0.000742 -0.000275 22 O -0.082937 0.527407 -0.095132 0.006999 0.001469 -0.000026 23 H 0.362182 -0.021801 0.005128 -0.000141 0.000001 -0.000000 24 H 0.360520 -0.027371 0.003874 -0.000167 -0.000001 0.000002 7 8 9 10 11 12 1 C 0.001293 -0.017883 -0.049060 0.306275 -0.040178 -0.025018 2 C 0.011174 -0.006199 -0.028301 -0.028366 -0.003690 0.002959 3 C 0.006349 0.483958 -0.060061 0.003502 0.002672 0.000223 4 C -0.033579 -0.048755 0.005782 -0.000458 -0.000099 0.000014 5 C -0.011649 -0.029000 -0.000118 -0.000054 -0.000003 0.000000 6 C 0.472481 -0.023683 0.009204 -0.000257 -0.000012 0.000002 7 C 4.973125 0.423450 -0.066749 0.003245 -0.000340 -0.000129 8 C 0.423450 4.801928 0.362837 -0.031393 -0.003271 0.003933 9 C -0.066749 0.362837 5.204930 0.335758 -0.043975 -0.026611 10 C 0.003245 -0.031393 0.335758 5.075271 0.384367 0.372045 11 H -0.000340 -0.003271 -0.043975 0.384367 0.558156 -0.026317 12 H -0.000129 0.003933 -0.026611 0.372045 -0.026317 0.518101 13 H -0.002144 -0.040406 0.374867 -0.033138 -0.003299 -0.002311 14 H -0.003102 -0.027020 0.357488 -0.028263 0.004611 -0.003450 15 H 0.360735 -0.035081 -0.007985 0.000277 0.000002 -0.000011 16 H -0.025274 0.003564 -0.000144 0.000001 0.000000 -0.000000 17 H 0.001880 0.000731 0.000004 -0.000000 -0.000000 0.000000 18 H -0.000467 0.002780 -0.000081 -0.000012 -0.000006 0.000000 19 N -0.000830 0.000926 -0.000024 0.000005 0.000001 0.000000 20 O -0.000700 0.000284 -0.000059 0.000012 0.000000 0.000000 21 O 0.000017 -0.000108 0.000000 0.000000 -0.000000 0.000000 22 O -0.000256 0.007245 0.000433 0.002924 -0.000037 -0.000060 23 H 0.000002 0.000100 0.004615 -0.031494 -0.003510 -0.001831 24 H -0.000084 -0.001073 -0.002465 -0.035221 0.004548 -0.004544 13 14 15 16 17 18 1 C 0.004589 -0.003607 0.000028 0.000000 0.000001 0.000193 2 C 0.000399 -0.000194 -0.000079 0.000004 -0.000090 -0.004614 3 C 0.002843 -0.001811 0.005809 0.000270 0.001833 -0.029747 4 C -0.000101 -0.000204 -0.000152 0.002299 -0.026383 0.341488 5 C 0.000007 0.000015 0.004463 -0.032685 0.355829 -0.026864 6 C 0.000697 -0.000459 -0.046301 0.363383 -0.024610 0.002640 7 C -0.002144 -0.003102 0.360735 -0.025274 0.001880 -0.000467 8 C -0.040406 -0.027020 -0.035081 0.003564 0.000731 0.002780 9 C 0.374867 0.357488 -0.007985 -0.000144 0.000004 -0.000081 10 C -0.033138 -0.028263 0.000277 0.000001 -0.000000 -0.000012 11 H -0.003299 0.004611 0.000002 0.000000 -0.000000 -0.000006 12 H -0.002311 -0.003450 -0.000011 -0.000000 0.000000 0.000000 13 H 0.526858 -0.024601 0.004965 -0.000005 -0.000000 0.000003 14 H -0.024601 0.515500 0.000728 0.000002 0.000000 -0.000003 15 H 0.004965 0.000728 0.479048 -0.004829 -0.000096 0.000012 16 H -0.000005 0.000002 -0.004829 0.454610 -0.001120 -0.000043 17 H -0.000000 0.000000 -0.000096 -0.001120 0.416521 -0.002089 18 H 0.000003 -0.000003 0.000012 -0.000043 -0.002089 0.440536 19 N -0.000000 0.000011 -0.000005 -0.000012 0.000049 -0.014094 20 O -0.000000 0.000037 -0.000001 0.000003 0.000010 0.003265 21 O -0.000000 -0.000000 0.000000 -0.000016 0.000656 -0.000060 22 O 0.000003 -0.000011 0.000001 0.000000 0.000004 0.007736 23 H -0.000132 -0.000056 -0.000000 0.000000 -0.000000 -0.000002 24 H -0.000025 0.004735 -0.000002 0.000000 -0.000000 -0.000003 19 20 21 22 23 24 1 C -0.000145 -0.000092 0.000001 -0.082937 0.362182 0.360520 2 C -0.002116 0.002328 0.000257 0.527407 -0.021801 -0.027371 3 C -0.022010 -0.000799 0.005754 -0.095132 0.005128 0.003874 4 C 0.199206 -0.089946 -0.103547 0.006999 -0.000141 -0.000167 5 C -0.031583 -0.006543 0.000742 0.001469 0.000001 -0.000001 6 C 0.000742 0.002367 -0.000275 -0.000026 -0.000000 0.000002 7 C -0.000830 -0.000700 0.000017 -0.000256 0.000002 -0.000084 8 C 0.000926 0.000284 -0.000108 0.007245 0.000100 -0.001073 9 C -0.000024 -0.000059 0.000000 0.000433 0.004615 -0.002465 10 C 0.000005 0.000012 0.000000 0.002924 -0.031494 -0.035221 11 H 0.000001 0.000000 -0.000000 -0.000037 -0.003510 0.004548 12 H 0.000000 0.000000 0.000000 -0.000060 -0.001831 -0.004544 13 H -0.000000 -0.000000 -0.000000 0.000003 -0.000132 -0.000025 14 H 0.000011 0.000037 -0.000000 -0.000011 -0.000056 0.004735 15 H -0.000005 -0.000001 0.000000 0.000001 -0.000000 -0.000002 16 H -0.000012 0.000003 -0.000016 0.000000 0.000000 0.000000 17 H 0.000049 0.000010 0.000656 0.000004 -0.000000 -0.000000 18 H -0.014094 0.003265 -0.000060 0.007736 -0.000002 -0.000003 19 N 5.851093 0.279632 0.260472 0.001045 -0.000001 -0.000002 20 O 0.279632 8.181233 -0.085477 -0.001623 -0.000000 0.000072 21 O 0.260472 -0.085477 8.189375 0.000033 0.000000 -0.000000 22 O 0.001045 -0.001623 0.000033 8.040610 0.000828 -0.000790 23 H -0.000001 -0.000000 0.000000 0.000828 0.489289 -0.017606 24 H -0.000002 0.000072 -0.000000 -0.000790 -0.017606 0.509349 Mulliken charges: 1 1 C -0.370790 2 C 0.437490 3 C 0.094646 4 C -0.158161 5 C -0.010528 6 C -0.120401 7 C -0.108451 8 C 0.172138 9 C -0.370286 10 C -0.295025 11 H 0.170381 12 H 0.193003 13 H 0.190934 14 H 0.209652 15 H 0.238476 16 H 0.239991 17 H 0.276871 18 H 0.279431 19 N 0.477639 20 O -0.284003 21 O -0.267822 22 O -0.415864 23 H 0.214429 24 H 0.206252 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049891 2 C 0.437490 3 C 0.094646 4 C 0.121270 5 C 0.266344 6 C 0.119590 7 C 0.130025 8 C 0.172138 9 C 0.030299 10 C 0.068359 19 N 0.477639 20 O -0.284003 21 O -0.267822 22 O -0.415864 Electronic spatial extent (au): = 2366.2296 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4204 Y= 7.2955 Z= -2.1287 Tot= 7.7313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4823 YY= -61.3982 ZZ= -72.9960 XY= 6.9148 XZ= -8.2491 YZ= -0.9648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8099 YY= 2.8940 ZZ= -8.7039 XY= 6.9148 XZ= -8.2491 YZ= -0.9648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5039 YYY= 48.0256 ZZZ= -5.3220 XYY= 12.2340 XXY= 9.2744 XXZ= -9.1942 XZZ= 7.9417 YZZ= -1.2672 YYZ= 6.9352 XYZ= -6.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1635.2257 YYYY= -842.0762 ZZZZ= -239.9311 XXXY= 47.2099 XXXZ= -29.6507 YYYX= 14.5836 YYYZ= -0.6567 ZZZX= -16.3506 ZZZY= -0.5738 XXYY= -388.3947 XXZZ= -306.5128 YYZZ= -202.8239 XXYZ= -9.1784 YYXZ= -11.0032 ZZXY= 7.5935 N-N= 9.054986703757D+02 E-N=-3.348039086999D+03 KE= 6.611989684824D+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 -0.006041477 -0.004632273 -0.012796538 2 6 -0.069380809 0.003208550 -0.060593467 3 6 0.055872763 0.004188907 0.055682643 4 6 0.030614352 -0.067422506 -0.012596313 5 6 0.039144297 0.030068224 -0.070954873 6 6 -0.050324600 -0.026106075 0.112227216 7 6 0.064407712 0.015315967 -0.006232906 8 6 -0.029076810 -0.004189768 -0.058216217 9 6 0.007361649 -0.004427589 -0.014390104 10 6 -0.000526083 -0.002724864 -0.010903416 11 1 0.000674391 0.011279846 -0.003743471 12 1 0.000365718 -0.002166730 0.014432559 13 1 -0.006879629 0.008937950 0.008886701 14 1 0.000962545 -0.009203318 0.002149280 15 1 -0.007974391 -0.000298322 0.003219771 16 1 -0.011777634 -0.005665010 -0.002421678 17 1 -0.001327049 0.014507428 0.005112196 18 1 0.004425264 0.014585251 -0.002041198 19 7 0.074769446 0.015481086 0.016345997 20 8 -0.028612603 0.002055613 -0.003049777 21 8 -0.033377163 0.004862814 0.007845033 22 8 -0.040567619 0.000849982 0.019390887 23 1 0.007075683 0.010593347 0.009436062 24 1 0.000192047 -0.009098509 0.003211614 ------------------------------------------------------------------- Cartesian Forces: Max 0.112227216 RMS 0.030007576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100689353 RMS 0.017445838 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00307 0.00608 0.00693 0.00796 Eigenvalues --- 0.01245 0.01354 0.01558 0.01673 0.02093 Eigenvalues --- 0.02379 0.02498 0.02832 0.03425 0.03563 Eigenvalues --- 0.04587 0.05114 0.05218 0.05739 0.05747 Eigenvalues --- 0.06178 0.06583 0.07555 0.07706 0.09138 Eigenvalues --- 0.09167 0.10351 0.11961 0.14696 0.15769 Eigenvalues --- 0.15903 0.16000 0.19013 0.19784 0.20565 Eigenvalues --- 0.21767 0.23917 0.24621 0.24868 0.25000 Eigenvalues --- 0.25000 0.25000 0.28329 0.28501 0.28948 Eigenvalues --- 0.29207 0.29674 0.30237 0.30804 0.31884 Eigenvalues --- 0.31897 0.31905 0.31952 0.31977 0.31997 Eigenvalues --- 0.32024 0.33308 0.33360 0.34623 0.49044 Eigenvalues --- 0.51122 0.52769 0.56124 0.94063 0.94599 Eigenvalues --- 0.99563 RFO step: Lambda=-1.05208469D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.04553290 RMS(Int)= 0.00375443 Iteration 2 RMS(Cart)= 0.00368465 RMS(Int)= 0.00223749 Iteration 3 RMS(Cart)= 0.00002647 RMS(Int)= 0.00223740 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00223740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86104 0.00105 0.00000 0.00299 0.00319 2.86423 R2 2.88408 0.01281 0.00000 0.01772 0.01785 2.90193 R3 2.10886 -0.01416 0.00000 -0.02328 -0.02328 2.08557 R4 2.10800 -0.00962 0.00000 -0.01580 -0.01580 2.09220 R5 2.57581 0.10069 0.00000 0.11550 0.11557 2.69138 R6 2.28814 0.04480 0.00000 0.02843 0.02843 2.31657 R7 2.88693 -0.00620 0.00000 -0.01562 -0.01525 2.87168 R8 2.55278 0.01779 0.00000 0.02404 0.02403 2.57682 R9 3.00333 -0.03167 0.00000 -0.07235 -0.07207 2.93126 R10 2.11017 -0.01410 0.00000 -0.02322 -0.02322 2.08696 R11 2.87494 0.02189 0.00000 0.03753 0.03753 2.91247 R12 2.89954 -0.08665 0.00000 -0.15595 -0.15615 2.74339 R13 2.06292 -0.00394 0.00000 -0.00610 -0.00610 2.05683 R14 2.53086 0.05434 0.00000 0.05953 0.05914 2.59000 R15 2.08424 -0.01173 0.00000 -0.01867 -0.01867 2.06557 R16 2.54792 0.07624 0.00000 0.08612 0.08588 2.63380 R17 2.08514 -0.00851 0.00000 -0.01357 -0.01357 2.07157 R18 2.86762 0.00154 0.00000 0.00183 0.00163 2.86925 R19 2.88789 0.01000 0.00000 0.01230 0.01223 2.90012 R20 2.10932 -0.01252 0.00000 -0.02059 -0.02059 2.08873 R21 2.10850 -0.00938 0.00000 -0.01541 -0.01541 2.09308 R22 2.11056 -0.01180 0.00000 -0.01945 -0.01945 2.09111 R23 2.11034 -0.01454 0.00000 -0.02394 -0.02394 2.08639 R24 2.31115 -0.00212 0.00000 -0.00142 -0.00142 2.30973 R25 2.30883 0.00780 0.00000 0.00518 0.00518 2.31401 A1 1.93304 0.00746 0.00000 0.01102 0.01135 1.94439 A2 1.91524 -0.00792 0.00000 -0.01850 -0.01880 1.89644 A3 1.88439 -0.00109 0.00000 -0.00313 -0.00320 1.88119 A4 1.91754 0.00544 0.00000 0.01906 0.01905 1.93660 A5 1.93224 -0.00401 0.00000 -0.00520 -0.00527 1.92696 A6 1.88037 -0.00033 0.00000 -0.00432 -0.00436 1.87601 A7 2.14749 -0.02447 0.00000 -0.04147 -0.04115 2.10634 A8 2.09975 0.00797 0.00000 0.01234 0.01218 2.11193 A9 2.03594 0.01650 0.00000 0.02913 0.02897 2.06491 A10 2.02958 0.00631 0.00000 0.00873 0.00854 2.03812 A11 2.09592 0.00423 0.00000 0.02064 0.02038 2.11630 A12 2.15726 -0.01051 0.00000 -0.02944 -0.02899 2.12827 A13 1.92621 0.02344 0.00000 0.04469 0.04491 1.97112 A14 1.90066 -0.00417 0.00000 0.00308 0.00248 1.90314 A15 1.96951 -0.00416 0.00000 -0.01151 -0.01154 1.95797 A16 1.84856 0.00171 0.00000 0.01310 0.01203 1.86059 A17 1.91224 -0.01748 0.00000 -0.03558 -0.03533 1.87691 A18 1.90254 0.00090 0.00000 -0.01257 -0.01248 1.89005 A19 2.01492 0.02344 0.00000 0.03587 0.03604 2.05096 A20 2.12163 -0.01315 0.00000 -0.01927 -0.01950 2.10213 A21 2.11953 -0.00884 0.00000 -0.01087 -0.01118 2.10835 A22 2.06909 -0.00014 0.00000 0.00091 0.00016 2.06925 A23 2.08596 -0.00417 0.00000 -0.01117 -0.01087 2.07509 A24 2.11541 0.00490 0.00000 0.01228 0.01261 2.12801 A25 2.18497 -0.00972 0.00000 -0.00464 -0.00532 2.17965 A26 2.02805 0.00616 0.00000 0.00577 0.00611 2.03416 A27 2.07016 0.00355 0.00000 -0.00112 -0.00079 2.06937 A28 2.13199 -0.02272 0.00000 -0.03409 -0.03411 2.09788 A29 2.11811 -0.00264 0.00000 -0.00803 -0.00825 2.10986 A30 2.03301 0.02536 0.00000 0.04208 0.04232 2.07532 A31 1.94873 0.00547 0.00000 0.00269 0.00249 1.95122 A32 1.94571 -0.00703 0.00000 -0.01425 -0.01426 1.93144 A33 1.88654 -0.00027 0.00000 -0.00115 -0.00113 1.88542 A34 1.88736 0.00648 0.00000 0.02336 0.02351 1.91086 A35 1.92091 -0.00424 0.00000 -0.00580 -0.00579 1.91512 A36 1.87325 -0.00078 0.00000 -0.00545 -0.00552 1.86773 A37 1.88430 0.01435 0.00000 0.02410 0.02407 1.90837 A38 1.91597 -0.00303 0.00000 -0.00434 -0.00436 1.91161 A39 1.93328 -0.00413 0.00000 -0.00320 -0.00313 1.93015 A40 1.91573 -0.00328 0.00000 -0.00555 -0.00552 1.91021 A41 1.93695 -0.00591 0.00000 -0.00993 -0.01002 1.92693 A42 1.87782 0.00175 0.00000 -0.00149 -0.00156 1.87626 A43 1.99018 0.01974 0.00000 0.06885 0.05428 2.04447 A44 1.90754 0.02948 0.00000 0.08859 0.07397 1.98151 A45 2.21198 -0.01403 0.00000 0.01068 -0.00487 2.20711 D1 0.45363 -0.00404 0.00000 -0.00858 -0.00856 0.44507 D2 -2.68292 -0.00341 0.00000 -0.00880 -0.00873 -2.69165 D3 2.57369 0.00240 0.00000 0.01021 0.01009 2.58378 D4 -0.56287 0.00303 0.00000 0.00999 0.00992 -0.55295 D5 -1.66454 -0.00296 0.00000 -0.00689 -0.00693 -1.67147 D6 1.48209 -0.00233 0.00000 -0.00711 -0.00709 1.47500 D7 -0.90243 -0.00265 0.00000 -0.00385 -0.00393 -0.90635 D8 1.18541 0.00021 0.00000 0.00134 0.00133 1.18674 D9 -3.02649 -0.00208 0.00000 -0.00520 -0.00523 -3.03172 D10 -3.02113 -0.00122 0.00000 -0.00053 -0.00067 -3.02179 D11 -0.93329 0.00164 0.00000 0.00466 0.00458 -0.92870 D12 1.13799 -0.00066 0.00000 -0.00188 -0.00197 1.13602 D13 1.18729 -0.00176 0.00000 -0.00399 -0.00401 1.18328 D14 -3.00806 0.00110 0.00000 0.00121 0.00124 -3.00682 D15 -0.93678 -0.00120 0.00000 -0.00534 -0.00532 -0.94209 D16 3.13732 0.00076 0.00000 0.00135 0.00135 3.13867 D17 0.02576 -0.00022 0.00000 0.00427 0.00441 0.03016 D18 -0.00914 0.00013 0.00000 0.00153 0.00147 -0.00766 D19 -3.12070 -0.00085 0.00000 0.00445 0.00453 -3.11617 D20 2.93002 0.00799 0.00000 0.02855 0.02836 2.95838 D21 0.90782 -0.00479 0.00000 -0.01406 -0.01441 0.89340 D22 -1.20724 -0.00029 0.00000 0.00726 0.00704 -1.20019 D23 -0.24277 0.00931 0.00000 0.02650 0.02622 -0.21654 D24 -2.26497 -0.00348 0.00000 -0.01611 -0.01654 -2.28152 D25 1.90316 0.00103 0.00000 0.00521 0.00491 1.90807 D26 3.12936 -0.00018 0.00000 -0.00988 -0.01005 3.11931 D27 0.00204 -0.00043 0.00000 -0.00674 -0.00684 -0.00480 D28 0.02009 -0.00157 0.00000 -0.00751 -0.00757 0.01252 D29 -3.10722 -0.00181 0.00000 -0.00438 -0.00436 -3.11158 D30 0.41180 -0.00120 0.00000 -0.01943 -0.02034 0.39146 D31 -2.48504 -0.00666 0.00000 -0.04370 -0.04433 -2.52938 D32 2.46635 0.00695 0.00000 0.01479 0.01474 2.48109 D33 -0.43049 0.00149 0.00000 -0.00948 -0.00925 -0.43974 D34 -1.76720 0.00011 0.00000 -0.01081 -0.01102 -1.77823 D35 1.61914 -0.00535 0.00000 -0.03508 -0.03502 1.58412 D36 -0.44658 0.01331 0.00000 0.09801 0.09934 -0.34724 D37 -3.03326 -0.03084 0.00000 -0.14108 -0.14298 3.10694 D38 1.70711 0.02778 0.00000 0.12142 0.12328 1.83038 D39 -0.87957 -0.01636 0.00000 -0.11767 -0.11905 -0.99863 D40 -2.56057 0.02070 0.00000 0.11046 0.11213 -2.44844 D41 1.13594 -0.02344 0.00000 -0.12863 -0.13020 1.00574 D42 -0.40814 0.00656 0.00000 0.02956 0.02935 -0.37878 D43 2.90212 0.00215 0.00000 0.01507 0.01519 2.91731 D44 2.48903 0.01134 0.00000 0.05250 0.05219 2.54122 D45 -0.48390 0.00694 0.00000 0.03801 0.03804 -0.44587 D46 0.18421 -0.00347 0.00000 -0.01638 -0.01616 0.16805 D47 -2.96022 -0.00353 0.00000 -0.01196 -0.01176 -2.97198 D48 -3.12901 0.00009 0.00000 -0.00401 -0.00395 -3.13296 D49 0.00974 0.00003 0.00000 0.00040 0.00045 0.01019 D50 0.02458 -0.00170 0.00000 0.00089 0.00107 0.02565 D51 -3.13063 -0.00166 0.00000 -0.00245 -0.00245 -3.13308 D52 -3.11411 -0.00165 0.00000 -0.00363 -0.00342 -3.11753 D53 0.01386 -0.00161 0.00000 -0.00697 -0.00694 0.00692 D54 -0.50932 0.00502 0.00000 0.01406 0.01403 -0.49530 D55 -2.62250 -0.00220 0.00000 -0.00781 -0.00781 -2.63031 D56 1.60592 0.00297 0.00000 0.00776 0.00763 1.61354 D57 2.64577 0.00515 0.00000 0.01759 0.01779 2.66356 D58 0.53260 -0.00207 0.00000 -0.00427 -0.00405 0.52855 D59 -1.52217 0.00310 0.00000 0.01129 0.01139 -1.51078 D60 0.93836 0.00157 0.00000 -0.00249 -0.00255 0.93581 D61 -1.14962 -0.00145 0.00000 -0.00844 -0.00851 -1.15814 D62 3.06016 0.00214 0.00000 0.00309 0.00296 3.06312 D63 3.08513 0.00073 0.00000 -0.00262 -0.00257 3.08256 D64 0.99714 -0.00228 0.00000 -0.00857 -0.00853 0.98861 D65 -1.07626 0.00131 0.00000 0.00296 0.00294 -1.07332 D66 -1.15679 0.00119 0.00000 0.00109 0.00113 -1.15567 D67 3.03840 -0.00183 0.00000 -0.00487 -0.00483 3.03357 D68 0.96500 0.00176 0.00000 0.00666 0.00664 0.97164 Item Value Threshold Converged? Maximum Force 0.100689 0.000450 NO RMS Force 0.017446 0.000300 NO Maximum Displacement 0.193519 0.001800 NO RMS Displacement 0.045394 0.001200 NO Predicted change in Energy=-5.805114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032428 0.002592 -0.014314 2 6 0 -0.053426 -0.005842 1.501201 3 6 0 1.161188 -0.016050 2.244840 4 6 0 1.036642 -0.020004 3.759349 5 6 0 2.385263 -0.291268 4.476096 6 6 0 3.604430 -0.010832 3.739528 7 6 0 3.547738 0.032630 2.370823 8 6 0 2.373146 0.016617 1.620756 9 6 0 2.468939 0.058912 0.106031 10 6 0 1.262576 -0.616289 -0.560326 11 1 0 1.277285 -1.700052 -0.337304 12 1 0 1.314973 -0.502290 -1.657246 13 1 0 3.400193 -0.425879 -0.239583 14 1 0 2.521809 1.120772 -0.204549 15 1 0 4.506727 0.082054 1.842038 16 1 0 4.554376 0.012337 4.279737 17 1 0 2.412511 -0.862615 5.402104 18 1 0 0.349753 -0.829974 4.062277 19 7 0 0.482440 1.312159 4.301142 20 8 0 0.567231 2.289158 3.571626 21 8 0 0.335617 1.322297 5.516788 22 8 0 -1.112805 -0.009185 2.118034 23 1 0 -0.917317 -0.544454 -0.382731 24 1 0 -0.128486 1.053876 -0.347990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515685 0.000000 3 C 2.555161 1.424216 0.000000 4 C 3.922239 2.507525 1.519627 0.000000 5 C 5.108363 3.857288 2.559806 1.551158 0.000000 6 C 5.226686 4.288361 2.864184 2.567881 1.451739 7 C 4.302020 3.704876 2.390369 2.869910 2.426610 8 C 2.908683 2.429619 1.363594 2.522134 2.871917 9 C 2.504894 2.883231 2.508054 3.924848 4.384871 10 C 1.535636 2.520794 2.870457 4.366486 5.170263 11 H 2.172249 2.832179 3.084932 4.434302 5.136254 12 H 2.183946 3.477753 3.935270 5.445142 6.229602 13 H 3.466587 3.890276 3.369489 4.662892 4.825540 14 H 2.794753 3.287960 3.023765 4.384013 4.890904 15 H 4.904721 4.573718 3.371128 3.965853 3.402682 16 H 6.283132 5.380747 3.956682 3.556164 2.199042 17 H 6.005323 4.693821 3.500114 2.302532 1.088425 18 H 4.178256 2.720451 2.150343 1.104370 2.145868 19 N 4.539077 3.140692 2.540318 1.541212 2.494458 20 O 4.294991 3.152602 2.725276 2.363856 3.283582 21 O 5.698261 4.247381 3.630205 2.319871 2.808501 22 O 2.390452 1.225878 2.277537 2.704470 4.228062 23 H 1.103638 2.141403 3.391684 4.609753 5.880420 24 H 1.107143 2.132639 3.087195 4.402383 5.603585 6 7 8 9 10 6 C 0.000000 7 C 1.370568 0.000000 8 C 2.450716 1.393745 0.000000 9 C 3.807427 2.508740 1.518340 0.000000 10 C 4.933518 3.772890 2.528054 1.534679 0.000000 11 H 4.988950 3.935873 2.825219 2.170377 1.106570 12 H 5.882883 4.636455 3.483431 2.180764 1.104071 13 H 4.005908 2.654471 2.170597 1.105308 2.169917 14 H 4.243623 2.978107 2.138457 1.107611 2.174770 15 H 2.103149 1.096228 2.146024 2.677094 4.096773 16 H 1.093051 2.158167 3.439181 4.665944 5.887048 17 H 2.215934 3.358403 3.882421 5.375945 6.077302 18 H 3.371659 3.719168 3.282050 4.575253 4.716711 19 N 3.436937 3.841794 3.526707 4.807885 5.287854 20 O 3.813492 3.926483 3.497380 4.538815 5.098838 21 O 3.952344 4.677399 4.586435 5.951764 6.445827 22 O 4.988141 4.667582 3.521336 4.108733 3.631064 23 H 6.141983 5.277480 3.893058 3.474143 2.188295 24 H 5.637027 4.685031 3.348139 2.818281 2.183939 11 12 13 14 15 11 H 0.000000 12 H 1.782779 0.000000 13 H 2.477863 2.522648 0.000000 14 H 3.086018 2.490203 1.779021 0.000000 15 H 4.284242 4.772184 2.411547 3.034362 0.000000 16 H 5.915122 6.782797 4.684914 5.046660 2.439161 17 H 5.910232 7.153240 5.744117 5.948136 4.237005 18 H 4.579701 5.809644 5.289090 5.170013 4.800176 19 N 5.587519 6.283926 5.670294 4.949434 4.873934 20 O 5.630071 5.974312 5.470138 4.409648 4.835536 21 O 6.655203 7.466928 6.751559 6.128110 5.695625 22 O 3.821027 4.515528 5.108732 4.458880 5.627045 23 H 2.480674 2.570853 4.321509 3.825220 5.895961 24 H 3.091994 2.493868 3.827924 2.655017 5.217841 16 17 18 19 20 16 H 0.000000 17 H 2.571543 0.000000 18 H 4.293674 2.459914 0.000000 19 N 4.274419 3.109169 2.159490 0.000000 20 O 4.645714 4.085264 3.164968 1.222257 0.000000 21 O 4.587398 3.016701 2.597706 1.224522 2.184518 22 O 6.065507 4.892987 2.567655 3.009438 3.196534 23 H 7.210274 6.682312 4.630883 5.229244 5.086273 24 H 6.665573 6.572153 4.819550 4.696209 4.168133 21 22 23 24 21 O 0.000000 22 O 3.927124 0.000000 23 H 6.313392 2.564869 0.000000 24 H 5.889233 2.860115 1.782729 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462584 -1.334431 0.049836 2 6 0 -0.993275 -1.281065 -0.318380 3 6 0 -0.276587 -0.051189 -0.271960 4 6 0 1.193058 -0.100354 -0.655355 5 6 0 1.820723 1.307841 -0.825980 6 6 0 1.170098 2.417957 -0.153762 7 6 0 -0.148105 2.288888 0.198570 8 6 0 -0.877414 1.102822 0.136274 9 6 0 -2.338007 1.116693 0.550801 10 6 0 -3.144066 0.024748 -0.165554 11 1 0 -3.187499 0.249293 -1.248231 12 1 0 -4.181751 0.002785 0.210877 13 1 0 -2.791944 2.103658 0.346972 14 1 0 -2.384984 0.958339 1.646027 15 1 0 -0.651813 3.196015 0.552283 16 1 0 1.697909 3.372128 -0.078034 17 1 0 2.582618 1.483994 -1.583050 18 1 0 1.294476 -0.611175 -1.629218 19 7 0 2.039799 -0.863712 0.381779 20 8 0 1.565688 -0.995132 1.500645 21 8 0 3.222735 -0.951625 0.077822 22 8 0 -0.392807 -2.291023 -0.667948 23 1 0 -2.949404 -2.120111 -0.553265 24 1 0 -2.534176 -1.638153 1.112095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0921305 0.6618433 0.4713675 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 898.7072758370 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 7.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999959 -0.004051 -0.000141 0.008042 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.060452492 A.U. after 18 cycles NFock= 18 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001525182 -0.004029526 -0.005664779 2 6 -0.048874133 0.003373941 -0.024646374 3 6 0.025762960 0.006052235 0.031566588 4 6 0.025731600 -0.045423944 -0.007667407 5 6 0.024211755 0.015120114 -0.049043997 6 6 -0.039149471 -0.016910180 0.063057807 7 6 0.027032758 0.013974151 -0.006440623 8 6 -0.009352158 -0.003405012 -0.028733666 9 6 0.003984211 -0.003325359 -0.006328414 10 6 -0.001296409 -0.000206163 -0.002617624 11 1 0.000542878 0.005440351 -0.002464497 12 1 0.000220786 -0.001106540 0.007089364 13 1 -0.003252569 0.004550716 0.004454670 14 1 0.001056375 -0.004496343 0.001213889 15 1 -0.004824925 -0.000409396 0.000219357 16 1 -0.003431447 -0.005533116 -0.003994875 17 1 -0.002219277 0.014646452 0.007230646 18 1 -0.001939244 0.010369400 -0.000164719 19 7 0.030369645 0.030168189 0.024130517 20 8 -0.012440190 -0.013233056 -0.002460851 21 8 -0.014428391 -0.007201617 -0.011015148 22 8 -0.002127583 0.000149557 0.005737015 23 1 0.003118143 0.005536466 0.004630443 24 1 -0.000220496 -0.004101320 0.001912679 ------------------------------------------------------------------- Cartesian Forces: Max 0.063057807 RMS 0.017638414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052297589 RMS 0.008501317 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.38D-02 DEPred=-5.81D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 5.0454D-01 1.2992D+00 Trust test= 9.28D-01 RLast= 4.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00297 0.00564 0.00684 0.00787 Eigenvalues --- 0.01231 0.01332 0.01392 0.01564 0.01678 Eigenvalues --- 0.02067 0.02499 0.02832 0.03415 0.03498 Eigenvalues --- 0.04511 0.04856 0.05158 0.05694 0.05873 Eigenvalues --- 0.06118 0.06607 0.07746 0.07852 0.09246 Eigenvalues --- 0.09289 0.10427 0.12062 0.15063 0.15808 Eigenvalues --- 0.15970 0.16175 0.18790 0.19671 0.20013 Eigenvalues --- 0.20919 0.21912 0.24245 0.24778 0.24987 Eigenvalues --- 0.25000 0.25565 0.28461 0.28665 0.28861 Eigenvalues --- 0.29416 0.29716 0.30339 0.30887 0.31886 Eigenvalues --- 0.31898 0.31931 0.31961 0.31992 0.32012 Eigenvalues --- 0.32133 0.33306 0.33398 0.34627 0.48183 Eigenvalues --- 0.50558 0.52026 0.56359 0.94105 0.95204 Eigenvalues --- 1.01952 RFO step: Lambda=-2.76738158D-02 EMin= 2.30228436D-03 Quartic linear search produced a step of 1.03239. Iteration 1 RMS(Cart)= 0.07374322 RMS(Int)= 0.01799328 Iteration 2 RMS(Cart)= 0.01681256 RMS(Int)= 0.00513533 Iteration 3 RMS(Cart)= 0.00047396 RMS(Int)= 0.00510903 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00510903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86423 -0.00045 0.00330 -0.00741 -0.00354 2.86069 R2 2.90193 0.00507 0.01843 -0.00509 0.01387 2.91580 R3 2.08557 -0.00679 -0.02404 -0.00230 -0.02634 2.05924 R4 2.09220 -0.00445 -0.01632 -0.00065 -0.01696 2.07523 R5 2.69138 0.04357 0.11931 -0.00834 0.11109 2.80247 R6 2.31657 0.00472 0.02935 -0.03027 -0.00092 2.31566 R7 2.87168 -0.00794 -0.01575 -0.03354 -0.04780 2.82388 R8 2.57682 0.00700 0.02481 -0.00421 0.02046 2.59728 R9 2.93126 -0.02306 -0.07441 -0.06385 -0.13693 2.79434 R10 2.08696 -0.00644 -0.02397 -0.00051 -0.02448 2.06248 R11 2.91247 0.01090 0.03874 0.00621 0.04495 2.95742 R12 2.74339 -0.05230 -0.16121 -0.08035 -0.24200 2.50139 R13 2.05683 -0.00159 -0.00629 0.00097 -0.00532 2.05151 R14 2.59000 0.02743 0.06106 0.00999 0.06950 2.65950 R15 2.06557 -0.00507 -0.01928 0.00118 -0.01810 2.04746 R16 2.63380 0.02789 0.08866 -0.02274 0.06466 2.69845 R17 2.07157 -0.00435 -0.01401 -0.00275 -0.01676 2.05481 R18 2.86925 -0.00199 0.00168 -0.01369 -0.01258 2.85666 R19 2.90012 0.00365 0.01263 -0.00441 0.00794 2.90806 R20 2.08873 -0.00613 -0.02126 -0.00276 -0.02402 2.06471 R21 2.09308 -0.00460 -0.01591 -0.00210 -0.01802 2.07506 R22 2.09111 -0.00582 -0.02008 -0.00282 -0.02290 2.06822 R23 2.08639 -0.00715 -0.02472 -0.00338 -0.02809 2.05830 R24 2.30973 -0.00997 -0.00146 -0.01825 -0.01971 2.29002 R25 2.31401 -0.00926 0.00535 -0.02587 -0.02052 2.29349 A1 1.94439 0.00405 0.01171 0.00518 0.01779 1.96217 A2 1.89644 -0.00430 -0.01941 -0.00502 -0.02535 1.87109 A3 1.88119 -0.00092 -0.00331 -0.00914 -0.01275 1.86844 A4 1.93660 0.00285 0.01967 0.00886 0.02843 1.96502 A5 1.92696 -0.00166 -0.00544 0.00418 -0.00135 1.92561 A6 1.87601 -0.00033 -0.00450 -0.00505 -0.00983 1.86617 A7 2.10634 -0.01188 -0.04248 -0.00979 -0.05155 2.05479 A8 2.11193 0.01044 0.01257 0.05024 0.06242 2.17435 A9 2.06491 0.00144 0.02991 -0.04048 -0.01094 2.05397 A10 2.03812 0.00120 0.00882 -0.01138 -0.00287 2.03526 A11 2.11630 0.00181 0.02104 0.00071 0.02075 2.13706 A12 2.12827 -0.00299 -0.02993 0.01047 -0.01822 2.11005 A13 1.97112 0.01111 0.04636 0.01437 0.05759 2.02871 A14 1.90314 0.00003 0.00256 0.04706 0.04205 1.94519 A15 1.95797 -0.00367 -0.01192 -0.03861 -0.05047 1.90750 A16 1.86059 0.00285 0.01242 0.06547 0.06966 1.93025 A17 1.87691 -0.00784 -0.03648 -0.01740 -0.05071 1.82621 A18 1.89005 -0.00268 -0.01289 -0.07031 -0.08119 1.80886 A19 2.05096 0.01210 0.03720 0.02325 0.05694 2.10790 A20 2.10213 -0.00809 -0.02013 -0.01238 -0.03809 2.06405 A21 2.10835 -0.00304 -0.01154 0.01894 0.00189 2.11024 A22 2.06925 0.00139 0.00017 0.02103 0.01829 2.08754 A23 2.07509 0.00012 -0.01122 0.02042 0.01000 2.08510 A24 2.12801 -0.00115 0.01302 -0.03688 -0.02295 2.10506 A25 2.17965 -0.00607 -0.00549 -0.00612 -0.01512 2.16454 A26 2.03416 0.00525 0.00631 0.02012 0.02774 2.06189 A27 2.06937 0.00082 -0.00081 -0.01405 -0.01346 2.05592 A28 2.09788 -0.01288 -0.03522 -0.01934 -0.05566 2.04222 A29 2.10986 0.00029 -0.00852 0.01372 0.00499 2.11484 A30 2.07532 0.01259 0.04369 0.00560 0.05057 2.12590 A31 1.95122 0.00094 0.00257 -0.01028 -0.00841 1.94282 A32 1.93144 -0.00269 -0.01473 0.00305 -0.01165 1.91980 A33 1.88542 -0.00019 -0.00117 -0.00578 -0.00682 1.87860 A34 1.91086 0.00399 0.02427 0.01423 0.03908 1.94994 A35 1.91512 -0.00139 -0.00598 0.00384 -0.00239 1.91273 A36 1.86773 -0.00084 -0.00570 -0.00512 -0.01113 1.85660 A37 1.90837 0.00683 0.02485 0.00647 0.03103 1.93940 A38 1.91161 -0.00149 -0.00450 0.00322 -0.00129 1.91032 A39 1.93015 -0.00168 -0.00323 -0.00040 -0.00341 1.92673 A40 1.91021 -0.00126 -0.00570 0.00197 -0.00379 1.90642 A41 1.92693 -0.00318 -0.01034 -0.00563 -0.01610 1.91084 A42 1.87626 0.00061 -0.00161 -0.00576 -0.00759 1.86867 A43 2.04447 -0.00261 0.05604 -0.05339 -0.03016 2.01430 A44 1.98151 0.00288 0.07636 -0.04528 -0.00174 1.97977 A45 2.20711 0.00630 -0.00503 0.11956 0.08170 2.28881 D1 0.44507 -0.00204 -0.00884 -0.00201 -0.01084 0.43423 D2 -2.69165 -0.00133 -0.00901 0.00639 -0.00222 -2.69387 D3 2.58378 0.00126 0.01042 0.00908 0.01897 2.60275 D4 -0.55295 0.00196 0.01025 0.01748 0.02760 -0.52535 D5 -1.67147 -0.00187 -0.00715 -0.00439 -0.01161 -1.68308 D6 1.47500 -0.00117 -0.00732 0.00402 -0.00299 1.47201 D7 -0.90635 -0.00166 -0.00405 -0.00330 -0.00749 -0.91384 D8 1.18674 0.00007 0.00137 0.00503 0.00643 1.19317 D9 -3.03172 -0.00111 -0.00540 -0.00028 -0.00568 -3.03741 D10 -3.02179 -0.00093 -0.00069 -0.00657 -0.00764 -3.02944 D11 -0.92870 0.00080 0.00473 0.00176 0.00628 -0.92243 D12 1.13602 -0.00038 -0.00204 -0.00356 -0.00584 1.13018 D13 1.18328 -0.00127 -0.00414 -0.00863 -0.01282 1.17045 D14 -3.00682 0.00046 0.00128 -0.00030 0.00110 -3.00572 D15 -0.94209 -0.00072 -0.00549 -0.00562 -0.01102 -0.95312 D16 3.13867 0.00078 0.00140 0.00431 0.00574 -3.13877 D17 0.03016 0.00035 0.00455 0.01081 0.01596 0.04612 D18 -0.00766 0.00012 0.00152 -0.00363 -0.00206 -0.00972 D19 -3.11617 -0.00031 0.00468 0.00288 0.00815 -3.10802 D20 2.95838 0.00556 0.02927 0.07150 0.09983 3.05821 D21 0.89340 -0.00492 -0.01488 -0.05064 -0.06839 0.82502 D22 -1.20019 0.00074 0.00727 0.03032 0.03636 -1.16384 D23 -0.21654 0.00609 0.02707 0.06474 0.09058 -0.12597 D24 -2.28152 -0.00439 -0.01708 -0.05740 -0.07764 -2.35916 D25 1.90807 0.00127 0.00507 0.02357 0.02710 1.93517 D26 3.11931 -0.00070 -0.01038 -0.02001 -0.03209 3.08722 D27 -0.00480 -0.00053 -0.00706 -0.01910 -0.02700 -0.03180 D28 0.01252 -0.00123 -0.00782 -0.01274 -0.02178 -0.00926 D29 -3.11158 -0.00107 -0.00450 -0.01183 -0.01669 -3.12827 D30 0.39146 -0.00379 -0.02100 -0.11562 -0.14195 0.24950 D31 -2.52938 -0.00833 -0.04577 -0.26726 -0.31520 -2.84458 D32 2.48109 0.00462 0.01522 -0.00612 0.00891 2.49000 D33 -0.43974 0.00008 -0.00955 -0.15776 -0.16433 -0.60408 D34 -1.77823 -0.00086 -0.01138 -0.06331 -0.07751 -1.85574 D35 1.58412 -0.00540 -0.03615 -0.21495 -0.25076 1.33337 D36 -0.34724 0.00621 0.10256 0.02414 0.12582 -0.22141 D37 3.10694 -0.01483 -0.14762 -0.06234 -0.21027 2.89667 D38 1.83038 0.01226 0.12727 0.00415 0.13219 1.96257 D39 -0.99863 -0.00878 -0.12291 -0.08234 -0.20390 -1.20253 D40 -2.44844 0.01025 0.11576 0.03639 0.15141 -2.29703 D41 1.00574 -0.01079 -0.13442 -0.05010 -0.18469 0.82105 D42 -0.37878 0.00553 0.03030 0.12214 0.15156 -0.22723 D43 2.91731 0.00307 0.01569 0.09317 0.10872 3.02603 D44 2.54122 0.00943 0.05389 0.27019 0.32437 2.86559 D45 -0.44587 0.00696 0.03927 0.24122 0.28153 -0.16433 D46 0.16805 -0.00307 -0.01668 -0.07358 -0.08818 0.07987 D47 -2.97198 -0.00235 -0.01214 -0.03431 -0.04459 -3.01657 D48 -3.13296 -0.00040 -0.00408 -0.03817 -0.04173 3.10849 D49 0.01019 0.00032 0.00046 0.00110 0.00186 0.01205 D50 0.02565 -0.00035 0.00111 0.01461 0.01615 0.04180 D51 -3.13308 -0.00062 -0.00253 0.01381 0.01056 -3.12252 D52 -3.11753 -0.00108 -0.00353 -0.02536 -0.02727 3.13839 D53 0.00692 -0.00135 -0.00717 -0.02616 -0.03286 -0.02594 D54 -0.49530 0.00272 0.01448 0.02144 0.03578 -0.45952 D55 -2.63031 -0.00116 -0.00807 0.00818 -0.00017 -2.63048 D56 1.61354 0.00145 0.00787 0.01605 0.02332 1.63687 D57 2.66356 0.00313 0.01836 0.02258 0.04219 2.70575 D58 0.52855 -0.00075 -0.00418 0.00933 0.00624 0.53479 D59 -1.51078 0.00186 0.01176 0.01719 0.02973 -1.48105 D60 0.93581 0.00009 -0.00263 -0.01365 -0.01630 0.91952 D61 -1.15814 -0.00150 -0.00879 -0.02274 -0.03165 -1.18979 D62 3.06312 0.00043 0.00306 -0.01353 -0.01078 3.05234 D63 3.08256 0.00013 -0.00266 -0.00672 -0.00918 3.07338 D64 0.98861 -0.00145 -0.00881 -0.01581 -0.02453 0.96407 D65 -1.07332 0.00047 0.00304 -0.00659 -0.00366 -1.07698 D66 -1.15567 0.00064 0.00116 -0.00236 -0.00091 -1.15658 D67 3.03357 -0.00094 -0.00499 -0.01145 -0.01627 3.01730 D68 0.97164 0.00099 0.00686 -0.00223 0.00460 0.97625 Item Value Threshold Converged? Maximum Force 0.052298 0.000450 NO RMS Force 0.008501 0.000300 NO Maximum Displacement 0.587401 0.001800 NO RMS Displacement 0.084945 0.001200 NO Predicted change in Energy=-3.389290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058475 0.029027 0.005338 2 6 0 -0.093548 -0.005945 1.518338 3 6 0 1.202505 -0.049723 2.237802 4 6 0 1.138649 -0.087391 3.730295 5 6 0 2.428880 -0.241229 4.436120 6 6 0 3.575021 -0.058000 3.799790 7 6 0 3.586249 0.013701 2.394317 8 6 0 2.410650 -0.005779 1.583975 9 6 0 2.482145 0.049701 0.075006 10 6 0 1.236067 -0.584583 -0.567739 11 1 0 1.242709 -1.662741 -0.379703 12 1 0 1.275042 -0.448187 -1.647666 13 1 0 3.402686 -0.424837 -0.273120 14 1 0 2.549240 1.106319 -0.216245 15 1 0 4.549142 0.045367 1.890152 16 1 0 4.502915 -0.069500 4.359067 17 1 0 2.411971 -0.551776 5.476229 18 1 0 0.418676 -0.829180 4.080403 19 7 0 0.558703 1.267267 4.257351 20 8 0 0.498176 2.160046 3.440159 21 8 0 0.221314 1.227085 5.422481 22 8 0 -1.118258 -0.014226 2.190268 23 1 0 -0.955059 -0.478465 -0.349679 24 1 0 -0.147026 1.081718 -0.294613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513810 0.000000 3 C 2.565184 1.483003 0.000000 4 C 3.914328 2.533317 1.494333 0.000000 5 C 5.088398 3.864124 2.524534 1.478699 0.000000 6 C 5.254306 4.320431 2.840547 2.437540 1.323680 7 C 4.357920 3.782675 2.389718 2.790305 2.360816 8 C 2.930850 2.505058 1.374422 2.496265 2.861905 9 C 2.541659 2.953049 2.514966 3.896783 4.371133 10 C 1.542975 2.540554 2.856267 4.327793 5.155512 11 H 2.168735 2.851862 3.074862 4.402799 5.159443 12 H 2.176792 3.477384 3.906521 5.391776 6.195695 13 H 3.501880 3.950752 3.359500 4.611624 4.812376 14 H 2.830165 3.351155 3.028610 4.357739 4.845088 15 H 4.978244 4.657837 3.365988 3.877527 3.325598 16 H 6.306420 5.403818 3.923374 3.422566 2.082559 17 H 6.030843 4.715978 3.493174 2.210268 1.085610 18 H 4.191700 2.739392 2.148748 1.091415 2.124415 19 N 4.471438 3.090095 2.495500 1.564999 2.409374 20 O 4.080330 2.955511 2.612436 2.354858 3.238159 21 O 5.555094 4.106316 3.568635 2.330846 2.828816 22 O 2.428771 1.225394 2.321521 2.733252 4.204470 23 H 1.089702 2.110679 3.396169 4.602471 5.866106 24 H 1.098167 2.114867 3.084562 4.384023 5.546649 6 7 8 9 10 6 C 0.000000 7 C 1.407345 0.000000 8 C 2.503662 1.427959 0.000000 9 C 3.883297 2.568959 1.511681 0.000000 10 C 4.982299 3.828195 2.518836 1.538879 0.000000 11 H 5.048073 3.999729 2.822347 2.162271 1.094452 12 H 5.925954 4.678958 3.453815 2.161617 1.089204 13 H 4.093027 2.709472 2.146753 1.092599 2.192386 14 H 4.305392 3.014007 2.120557 1.098076 2.169591 15 H 2.146232 1.087358 2.160904 2.750864 4.173072 16 H 1.083472 2.169664 3.476028 4.738238 5.933888 17 H 2.099273 3.346172 3.930363 5.435063 6.157384 18 H 3.261284 3.686035 3.298197 4.590593 4.725799 19 N 3.326240 3.769398 3.492462 4.761734 5.212453 20 O 3.809991 3.903431 3.434206 4.440039 4.913320 21 O 3.941056 4.686669 4.587731 5.923942 6.339921 22 O 4.961788 4.709013 3.580622 4.176281 3.670798 23 H 6.157638 5.328717 3.910301 3.503383 2.204505 24 H 5.649489 4.723171 3.354616 2.848546 2.182682 11 12 13 14 15 11 H 0.000000 12 H 1.756108 0.000000 13 H 2.491840 2.533138 0.000000 14 H 3.066176 2.467598 1.753865 0.000000 15 H 4.359171 4.845563 2.493031 3.092270 0.000000 16 H 5.968526 6.829599 4.774299 5.112032 2.472018 17 H 6.073990 7.214792 5.835464 5.930630 4.217110 18 H 4.611551 5.804248 5.293484 5.171716 4.756341 19 N 5.527665 6.190731 5.610403 4.899102 4.797945 20 O 5.455215 5.769954 5.376452 4.322787 4.825423 21 O 6.561988 7.341926 6.729774 6.101562 5.709982 22 O 3.859601 4.543782 5.164864 4.527413 5.675653 23 H 2.496717 2.580512 4.358747 3.848306 5.965524 24 H 3.077443 2.488703 3.856244 2.697517 5.282159 16 17 18 19 20 16 H 0.000000 17 H 2.419233 0.000000 18 H 4.163625 2.449185 0.000000 19 N 4.165826 2.868655 2.108556 0.000000 20 O 4.674740 3.893862 3.058056 1.211825 0.000000 21 O 4.598270 2.822448 2.463403 1.213662 2.208319 22 O 6.025307 4.852732 2.568838 2.954192 2.983713 23 H 7.220043 6.729299 4.651427 5.154006 4.841127 24 H 6.678622 6.520688 4.807527 4.610082 3.940507 21 22 23 24 21 O 0.000000 22 O 3.712480 0.000000 23 H 6.132748 2.587177 0.000000 24 H 5.730792 2.884271 1.757875 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431865 -1.342450 0.038528 2 6 0 -0.963149 -1.313766 -0.327084 3 6 0 -0.266068 -0.005604 -0.281373 4 6 0 1.181946 -0.005471 -0.650542 5 6 0 1.841663 1.316637 -0.708477 6 6 0 1.264724 2.385088 -0.181520 7 6 0 -0.091124 2.330279 0.191700 8 6 0 -0.890280 1.148633 0.127445 9 6 0 -2.350457 1.152119 0.518660 10 6 0 -3.120563 0.020228 -0.184125 11 1 0 -3.172480 0.231452 -1.256746 12 1 0 -4.144499 -0.006978 0.186252 13 1 0 -2.790576 2.130342 0.310937 14 1 0 -2.403708 1.013410 1.606638 15 1 0 -0.572827 3.251457 0.510666 16 1 0 1.811242 3.319670 -0.139282 17 1 0 2.788789 1.395953 -1.233082 18 1 0 1.359094 -0.563615 -1.571563 19 7 0 1.990061 -0.803750 0.425991 20 8 0 1.387340 -1.057510 1.446213 21 8 0 3.117108 -1.084130 0.073673 22 8 0 -0.312840 -2.293668 -0.671296 23 1 0 -2.892277 -2.143476 -0.539251 24 1 0 -2.495010 -1.633663 1.095495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0843484 0.6870105 0.4771852 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 904.4346327130 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.56D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999946 -0.002360 0.008098 0.006005 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.087641000 A.U. after 18 cycles NFock= 18 Conv=0.63D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003917085 -0.000599939 0.002367963 2 6 -0.016250926 -0.002417441 -0.002459410 3 6 0.007448834 0.000721116 0.010588127 4 6 0.008196329 -0.019646462 -0.010340054 5 6 -0.038045729 -0.008900975 0.021924316 6 6 0.042003382 0.000587841 -0.016336504 7 6 -0.000214167 0.003427519 -0.008322714 8 6 0.004672318 -0.000309324 0.000342974 9 6 -0.002554917 0.000151228 0.001625554 10 6 -0.000769930 0.001552822 0.004461898 11 1 0.000236496 -0.001879631 -0.000437497 12 1 -0.000831568 0.000397044 -0.002473362 13 1 0.000898628 -0.001517778 -0.000955089 14 1 0.000827443 0.001399825 -0.000824937 15 1 0.001003497 0.001770207 -0.000668406 16 1 0.003924833 -0.001887093 -0.002840098 17 1 -0.002595669 0.008554818 0.003587994 18 1 -0.004008376 0.000755933 -0.001245196 19 7 -0.013420717 0.001381761 0.007402863 20 8 0.000361168 0.007338255 0.008199986 21 8 0.001188562 0.008263715 -0.005381456 22 8 0.006342301 -0.000030511 -0.005531988 23 1 -0.001985167 -0.000719986 -0.002205403 24 1 -0.000343710 0.001607056 -0.000479561 ------------------------------------------------------------------- Cartesian Forces: Max 0.042003382 RMS 0.009052380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050795482 RMS 0.005535920 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.72D-02 DEPred=-3.39D-02 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 8.4853D-01 2.7343D+00 Trust test= 8.02D-01 RLast= 9.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00284 0.00412 0.00430 0.00671 Eigenvalues --- 0.00776 0.01169 0.01258 0.01559 0.01625 Eigenvalues --- 0.02009 0.02503 0.02836 0.03376 0.03420 Eigenvalues --- 0.04344 0.04394 0.05062 0.05602 0.06036 Eigenvalues --- 0.06117 0.07071 0.07968 0.08102 0.09266 Eigenvalues --- 0.09522 0.10516 0.12190 0.15537 0.15917 Eigenvalues --- 0.15994 0.16459 0.18932 0.19528 0.20475 Eigenvalues --- 0.21510 0.22155 0.24309 0.24804 0.24986 Eigenvalues --- 0.25024 0.27164 0.28357 0.28513 0.28842 Eigenvalues --- 0.29545 0.29841 0.30875 0.31880 0.31893 Eigenvalues --- 0.31924 0.31951 0.31984 0.31996 0.32036 Eigenvalues --- 0.33296 0.33373 0.34622 0.37189 0.45506 Eigenvalues --- 0.50549 0.51906 0.56413 0.94137 0.95138 Eigenvalues --- 1.02138 RFO step: Lambda=-1.49349281D-02 EMin= 2.29266556D-03 Quartic linear search produced a step of -0.11136. Iteration 1 RMS(Cart)= 0.05091568 RMS(Int)= 0.00536163 Iteration 2 RMS(Cart)= 0.00496869 RMS(Int)= 0.00054920 Iteration 3 RMS(Cart)= 0.00006259 RMS(Int)= 0.00054449 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86069 -0.00140 0.00039 -0.00421 -0.00385 2.85684 R2 2.91580 -0.00245 -0.00154 -0.00721 -0.00889 2.90691 R3 2.05924 0.00269 0.00293 0.00304 0.00597 2.06521 R4 2.07523 0.00170 0.00189 0.00188 0.00376 2.07900 R5 2.80247 0.01226 -0.01237 0.03223 0.01986 2.82233 R6 2.31566 -0.00834 0.00010 -0.00700 -0.00690 2.30876 R7 2.82388 0.00057 0.00532 -0.00590 -0.00060 2.82328 R8 2.59728 0.00755 -0.00228 0.01334 0.01102 2.60831 R9 2.79434 0.00466 0.01525 -0.00370 0.01150 2.80583 R10 2.06248 0.00173 0.00273 0.00100 0.00373 2.06620 R11 2.95742 0.02254 -0.00501 0.06242 0.05742 3.01484 R12 2.50139 0.05080 0.02695 0.10344 0.13051 2.63190 R13 2.05151 0.00103 0.00059 0.00161 0.00220 2.05370 R14 2.65950 0.00470 -0.00774 0.01510 0.00743 2.66692 R15 2.04746 0.00192 0.00202 0.00209 0.00410 2.05157 R16 2.69845 -0.00124 -0.00720 0.00545 -0.00179 2.69666 R17 2.05481 0.00125 0.00187 0.00075 0.00261 2.05742 R18 2.85666 0.00031 0.00140 -0.00045 0.00098 2.85764 R19 2.90806 -0.00054 -0.00088 -0.00164 -0.00241 2.90565 R20 2.06471 0.00172 0.00267 0.00104 0.00371 2.06843 R21 2.07506 0.00162 0.00201 0.00155 0.00356 2.07862 R22 2.06822 0.00178 0.00255 0.00133 0.00388 2.07209 R23 2.05830 0.00247 0.00313 0.00232 0.00545 2.06375 R24 2.29002 -0.00014 0.00220 -0.00243 -0.00024 2.28978 R25 2.29349 -0.00577 0.00229 -0.00727 -0.00498 2.28851 A1 1.96217 0.00094 -0.00198 0.00104 -0.00106 1.96111 A2 1.87109 0.00044 0.00282 0.00301 0.00594 1.87703 A3 1.86844 -0.00031 0.00142 -0.00147 -0.00002 1.86842 A4 1.96502 -0.00095 -0.00317 0.00048 -0.00264 1.96238 A5 1.92561 -0.00000 0.00015 0.00180 0.00195 1.92756 A6 1.86617 -0.00014 0.00110 -0.00526 -0.00414 1.86203 A7 2.05479 0.00065 0.00574 -0.00417 0.00141 2.05619 A8 2.17435 -0.00165 -0.00695 0.00277 -0.00416 2.17020 A9 2.05397 0.00100 0.00122 0.00158 0.00282 2.05679 A10 2.03526 -0.00179 0.00032 -0.00745 -0.00702 2.02824 A11 2.13706 -0.00396 -0.00231 -0.00487 -0.00707 2.12998 A12 2.11005 0.00577 0.00203 0.01248 0.01428 2.12433 A13 2.02871 -0.00195 -0.00641 0.00860 0.00244 2.03115 A14 1.94519 -0.00057 -0.00468 0.00348 -0.00090 1.94429 A15 1.90750 0.00421 0.00562 0.00738 0.01342 1.92092 A16 1.93025 0.00284 -0.00776 0.03789 0.03101 1.96126 A17 1.82621 -0.00142 0.00565 -0.02065 -0.01582 1.81038 A18 1.80886 -0.00326 0.00904 -0.04576 -0.03671 1.77215 A19 2.10790 -0.00335 -0.00634 0.00114 -0.00753 2.10037 A20 2.06405 -0.00070 0.00424 -0.01155 -0.00909 2.05496 A21 2.11024 0.00409 -0.00021 0.01668 0.01452 2.12477 A22 2.08754 -0.00487 -0.00204 -0.00581 -0.00829 2.07925 A23 2.08510 0.00673 -0.00111 0.02698 0.02553 2.11063 A24 2.10506 -0.00177 0.00256 -0.01544 -0.01324 2.09182 A25 2.16454 -0.00132 0.00168 -0.00283 -0.00137 2.16317 A26 2.06189 0.00085 -0.00309 0.00484 0.00186 2.06375 A27 2.05592 0.00047 0.00150 -0.00266 -0.00103 2.05488 A28 2.04222 0.00599 0.00620 0.01009 0.01600 2.05821 A29 2.11484 -0.00122 -0.00056 -0.00158 -0.00207 2.11277 A30 2.12590 -0.00477 -0.00563 -0.00830 -0.01376 2.11214 A31 1.94282 0.00266 0.00094 0.00506 0.00589 1.94870 A32 1.91980 -0.00078 0.00130 -0.00231 -0.00089 1.91891 A33 1.87860 -0.00037 0.00076 0.00036 0.00107 1.87967 A34 1.94994 -0.00125 -0.00435 -0.00312 -0.00763 1.94231 A35 1.91273 -0.00070 0.00027 0.00288 0.00336 1.91609 A36 1.85660 0.00035 0.00124 -0.00308 -0.00184 1.85477 A37 1.93940 0.00104 -0.00346 0.00567 0.00238 1.94178 A38 1.91032 0.00035 0.00014 0.00318 0.00321 1.91353 A39 1.92673 -0.00129 0.00038 -0.00614 -0.00576 1.92098 A40 1.90642 -0.00005 0.00042 0.00255 0.00291 1.90934 A41 1.91084 -0.00007 0.00179 -0.00119 0.00058 1.91141 A42 1.86867 -0.00002 0.00084 -0.00436 -0.00347 1.86520 A43 2.01430 0.00933 0.00336 0.02241 0.02791 2.04221 A44 1.97977 0.00439 0.00019 0.01126 0.01359 1.99336 A45 2.28881 -0.01360 -0.00910 -0.03429 -0.04125 2.24756 D1 0.43423 0.00045 0.00121 0.01752 0.01874 0.45297 D2 -2.69387 0.00016 0.00025 0.00160 0.00173 -2.69214 D3 2.60275 0.00018 -0.00211 0.02095 0.01892 2.62167 D4 -0.52535 -0.00010 -0.00307 0.00503 0.00191 -0.52344 D5 -1.68308 0.00008 0.00129 0.01563 0.01698 -1.66610 D6 1.47201 -0.00020 0.00033 -0.00028 -0.00003 1.47197 D7 -0.91384 -0.00049 0.00083 -0.00874 -0.00784 -0.92167 D8 1.19317 0.00035 -0.00072 0.00017 -0.00052 1.19265 D9 -3.03741 -0.00023 0.00063 -0.00687 -0.00624 -3.04365 D10 -3.02944 -0.00106 0.00085 -0.01380 -0.01289 -3.04232 D11 -0.92243 -0.00023 -0.00070 -0.00489 -0.00557 -0.92800 D12 1.13018 -0.00080 0.00065 -0.01193 -0.01129 1.11889 D13 1.17045 -0.00026 0.00143 -0.00869 -0.00723 1.16322 D14 -3.00572 0.00057 -0.00012 0.00022 0.00008 -3.00564 D15 -0.95312 -0.00000 0.00123 -0.00682 -0.00563 -0.95875 D16 -3.13877 -0.00020 -0.00064 -0.01323 -0.01418 3.13023 D17 0.04612 -0.00069 -0.00178 -0.01775 -0.01979 0.02634 D18 -0.00972 0.00004 0.00023 0.00158 0.00165 -0.00807 D19 -3.10802 -0.00045 -0.00091 -0.00294 -0.00396 -3.11197 D20 3.05821 -0.00084 -0.01112 0.02960 0.01941 3.07762 D21 0.82502 -0.00262 0.00762 -0.03511 -0.02662 0.79840 D22 -1.16384 -0.00083 -0.00405 0.01402 0.01052 -1.15332 D23 -0.12597 -0.00061 -0.01009 0.03359 0.02443 -0.10153 D24 -2.35916 -0.00240 0.00865 -0.03112 -0.02159 -2.38075 D25 1.93517 -0.00060 -0.00302 0.01801 0.01554 1.95071 D26 3.08722 0.00015 0.00357 0.01344 0.01788 3.10510 D27 -0.03180 0.00031 0.00301 0.00342 0.00685 -0.02494 D28 -0.00926 -0.00016 0.00243 0.00925 0.01252 0.00326 D29 -3.12827 0.00000 0.00186 -0.00077 0.00150 -3.12678 D30 0.24950 -0.00182 0.01581 -0.10751 -0.09119 0.15831 D31 -2.84458 -0.00276 0.03510 -0.25743 -0.22161 -3.06619 D32 2.49000 -0.00170 -0.00099 -0.06002 -0.06049 2.42951 D33 -0.60408 -0.00264 0.01830 -0.20994 -0.19091 -0.79499 D34 -1.85574 -0.00495 0.00863 -0.10693 -0.09806 -1.95379 D35 1.33337 -0.00589 0.02792 -0.25685 -0.22848 1.10489 D36 -0.22141 -0.00314 -0.01401 -0.04875 -0.06272 -0.28414 D37 2.89667 0.00164 0.02342 -0.07311 -0.04967 2.84700 D38 1.96257 -0.00397 -0.01472 -0.04689 -0.06201 1.90057 D39 -1.20253 0.00080 0.02271 -0.07124 -0.04895 -1.25148 D40 -2.29703 -0.00272 -0.01686 -0.03182 -0.04830 -2.34533 D41 0.82105 0.00205 0.02057 -0.05618 -0.03524 0.78580 D42 -0.22723 0.00225 -0.01688 0.12817 0.11133 -0.11590 D43 3.02603 0.00135 -0.01211 0.07117 0.05834 3.08437 D44 2.86559 0.00307 -0.03612 0.28130 0.24640 3.11199 D45 -0.16433 0.00218 -0.03135 0.22430 0.19341 0.02907 D46 0.07987 -0.00185 0.00982 -0.07964 -0.06977 0.01010 D47 -3.01657 -0.00195 0.00497 -0.06230 -0.05699 -3.07356 D48 3.10849 -0.00040 0.00465 -0.01920 -0.01483 3.09366 D49 0.01205 -0.00049 -0.00021 -0.00187 -0.00205 0.01000 D50 0.04180 0.00029 -0.00180 0.00702 0.00560 0.04740 D51 -3.12252 0.00018 -0.00118 0.01720 0.01678 -3.10574 D52 3.13839 0.00039 0.00304 -0.01008 -0.00705 3.13134 D53 -0.02594 0.00028 0.00366 0.00010 0.00413 -0.02181 D54 -0.45952 0.00032 -0.00398 0.01016 0.00599 -0.45353 D55 -2.63048 0.00061 0.00002 0.01225 0.01229 -2.61819 D56 1.63687 0.00081 -0.00260 0.01692 0.01434 1.65121 D57 2.70575 0.00035 -0.00470 -0.00059 -0.00577 2.69998 D58 0.53479 0.00063 -0.00069 0.00150 0.00053 0.53531 D59 -1.48105 0.00084 -0.00331 0.00618 0.00258 -1.47847 D60 0.91952 0.00103 0.00181 -0.00402 -0.00227 0.91725 D61 -1.18979 -0.00004 0.00353 -0.01328 -0.00974 -1.19953 D62 3.05234 0.00005 0.00120 -0.00881 -0.00756 3.04478 D63 3.07338 0.00106 0.00102 -0.00558 -0.00470 3.06868 D64 0.96407 -0.00001 0.00273 -0.01483 -0.01217 0.95190 D65 -1.07698 0.00008 0.00041 -0.01037 -0.00999 -1.08697 D66 -1.15658 0.00028 0.00010 -0.00947 -0.00949 -1.16607 D67 3.01730 -0.00079 0.00181 -0.01873 -0.01697 3.00034 D68 0.97625 -0.00070 -0.00051 -0.01426 -0.01478 0.96146 Item Value Threshold Converged? Maximum Force 0.050795 0.000450 NO RMS Force 0.005536 0.000300 NO Maximum Displacement 0.414799 0.001800 NO RMS Displacement 0.053057 0.001200 NO Predicted change in Energy=-1.041631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053167 0.031114 0.004275 2 6 0 -0.091098 -0.027594 1.514434 3 6 0 1.211977 -0.063704 2.243321 4 6 0 1.132892 -0.106198 3.734636 5 6 0 2.422545 -0.227142 4.460407 6 6 0 3.629267 -0.105855 3.775689 7 6 0 3.613613 -0.008522 2.367862 8 6 0 2.422487 -0.014186 1.582020 9 6 0 2.484658 0.047568 0.072361 10 6 0 1.236544 -0.577004 -0.572882 11 1 0 1.241711 -1.660135 -0.402231 12 1 0 1.270624 -0.426375 -1.653995 13 1 0 3.400014 -0.435554 -0.283713 14 1 0 2.562680 1.106169 -0.216058 15 1 0 4.566928 0.020712 1.842796 16 1 0 4.576788 -0.139917 4.304522 17 1 0 2.386689 -0.332274 5.541489 18 1 0 0.394063 -0.837131 4.074293 19 7 0 0.512859 1.255322 4.288776 20 8 0 0.487956 2.198316 3.528278 21 8 0 0.116076 1.191614 5.431179 22 8 0 -1.116790 -0.043904 2.178017 23 1 0 -0.951968 -0.467184 -0.367485 24 1 0 -0.138973 1.090532 -0.279661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511775 0.000000 3 C 2.573500 1.493514 0.000000 4 C 3.916781 2.536459 1.494015 0.000000 5 C 5.104210 3.877754 2.531335 1.484782 0.000000 6 C 5.272821 4.354367 2.862381 2.496713 1.392741 7 C 4.362727 3.801787 2.405496 2.834006 2.417681 8 C 2.936016 2.514529 1.380256 2.511031 2.886254 9 C 2.538791 2.952921 2.518961 3.906811 4.397075 10 C 1.538269 2.534043 2.862705 4.334411 5.182953 11 H 2.168474 2.848715 3.090052 4.420433 5.205102 12 H 2.170617 3.471636 3.914594 5.399891 6.225153 13 H 3.496451 3.948116 3.363284 4.625521 4.848253 14 H 2.836714 3.364901 3.039991 4.372883 4.864841 15 H 4.972478 4.669835 3.379829 3.922724 3.392889 16 H 6.321222 5.439335 3.946683 3.490892 2.161636 17 H 6.061821 4.738083 3.511408 2.210845 1.086773 18 H 4.185559 2.728298 2.149333 1.093388 2.153116 19 N 4.491772 3.115704 2.532288 1.595383 2.423646 20 O 4.172310 3.057049 2.700381 2.401939 3.239499 21 O 5.552178 4.107344 3.597118 2.365690 2.876642 22 O 2.421172 1.221741 2.329766 2.736423 4.215421 23 H 1.092863 2.115645 3.414932 4.615663 5.895210 24 H 1.100159 2.114539 3.085897 4.377714 5.546700 6 7 8 9 10 6 C 0.000000 7 C 1.411275 0.000000 8 C 2.505376 1.427011 0.000000 9 C 3.879215 2.558712 1.512200 0.000000 10 C 4.985698 3.823821 2.523258 1.537601 0.000000 11 H 5.056801 4.003394 2.835601 2.164811 1.096504 12 H 5.928525 4.673279 3.459550 2.163055 1.092088 13 H 4.079217 2.694222 2.148038 1.094565 2.187288 14 H 4.305886 3.003937 2.123190 1.099959 2.172334 15 H 2.152046 1.088741 2.160520 2.733315 4.157430 16 H 1.085642 2.166938 3.474023 4.724758 5.927676 17 H 2.171017 3.417904 3.972387 5.483177 6.226416 18 H 3.330236 3.736844 3.317102 4.600949 4.730082 19 N 3.439195 3.860296 3.547514 4.808826 5.245651 20 O 3.903621 3.998304 3.524982 4.533861 5.008224 21 O 4.094702 4.801771 4.646452 5.969585 6.358633 22 O 5.008138 4.734343 3.589230 4.172838 3.659210 23 H 6.187420 5.342006 3.923356 3.502690 2.200872 24 H 5.663642 4.722203 3.353705 2.845194 2.181445 11 12 13 14 15 11 H 0.000000 12 H 1.757815 0.000000 13 H 2.484334 2.532204 0.000000 14 H 3.071166 2.466934 1.755738 0.000000 15 H 4.349996 4.826288 2.468179 3.071499 0.000000 16 H 5.965512 6.820316 4.745956 5.103430 2.466981 17 H 6.196935 7.282132 5.913584 5.937124 4.307943 18 H 4.629807 5.809506 5.309352 5.185212 4.809186 19 N 5.571056 6.222446 5.665896 4.951519 4.893113 20 O 5.559200 5.861530 5.472534 4.417841 4.921466 21 O 6.590008 7.358706 6.789103 6.155035 5.835888 22 O 3.851286 4.531042 5.158974 4.537924 5.693961 23 H 2.497312 2.568403 4.352903 3.853716 5.965031 24 H 3.080176 2.485310 3.854008 2.702447 5.272081 16 17 18 19 20 16 H 0.000000 17 H 2.522622 0.000000 18 H 4.246680 2.525490 0.000000 19 N 4.296796 2.756989 2.106769 0.000000 20 O 4.773724 3.749945 3.085594 1.211699 0.000000 21 O 4.789601 2.736802 2.456465 1.211025 2.184669 22 O 6.078492 4.865230 2.551029 2.966319 3.070173 23 H 7.245819 6.788284 4.655969 5.176244 4.935103 24 H 6.690825 6.503009 4.791339 4.617646 4.015050 21 22 23 24 21 O 0.000000 22 O 3.691819 0.000000 23 H 6.125098 2.585712 0.000000 24 H 5.717426 2.878063 1.759305 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393649 -1.409658 0.051342 2 6 0 -0.934058 -1.334386 -0.335170 3 6 0 -0.267773 0.001306 -0.284418 4 6 0 1.178203 0.032045 -0.658970 5 6 0 1.822924 1.369153 -0.691403 6 6 0 1.149398 2.486973 -0.205020 7 6 0 -0.200390 2.359251 0.186714 8 6 0 -0.934572 1.136964 0.128820 9 6 0 -2.393666 1.085005 0.522638 10 6 0 -3.127135 -0.075679 -0.169501 11 1 0 -3.202262 0.130068 -1.243906 12 1 0 -4.148046 -0.141724 0.212644 13 1 0 -2.873535 2.044401 0.305024 14 1 0 -2.441062 0.957281 1.614128 15 1 0 -0.731852 3.255033 0.503702 16 1 0 1.631002 3.459494 -0.175351 17 1 0 2.853989 1.425508 -1.030232 18 1 0 1.366756 -0.543087 -1.569558 19 7 0 2.038608 -0.777207 0.413440 20 8 0 1.508268 -1.017824 1.476011 21 8 0 3.148616 -1.078473 0.034361 22 8 0 -0.262738 -2.294139 -0.682813 23 1 0 -2.842123 -2.230734 -0.513508 24 1 0 -2.431973 -1.698150 1.112310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0611650 0.6782997 0.4693730 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 898.3967425336 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999893 -0.000540 -0.002567 -0.014395 Ang= -1.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.095015586 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488308 -0.000092319 0.001013466 2 6 -0.009297121 -0.002012092 -0.002197541 3 6 0.005516290 0.000437069 0.006904223 4 6 0.014397511 -0.009271551 -0.009601928 5 6 0.012832161 0.006721097 -0.010503648 6 6 -0.015468031 -0.006379792 0.006624096 7 6 -0.001274594 -0.003301670 0.002186440 8 6 -0.001034612 0.000919451 0.001491033 9 6 -0.001416124 0.000254131 0.000576032 10 6 -0.000111868 0.000536704 0.001380415 11 1 0.000279835 -0.000492099 -0.000227502 12 1 -0.000298585 0.000044377 -0.000754944 13 1 0.000156091 -0.000700804 -0.000190608 14 1 0.000467201 0.000360832 -0.000453661 15 1 0.000168302 0.002487970 0.000401157 16 1 -0.000774954 0.000120857 0.000191335 17 1 0.000281514 0.001220739 -0.000013942 18 1 -0.001437689 -0.000201513 -0.000662062 19 7 -0.014115318 0.013285362 0.008156964 20 8 0.003600340 -0.002615735 0.000075637 21 8 0.003383654 -0.001945535 -0.001948863 22 8 0.003149990 -0.000027721 -0.001507155 23 1 -0.000484685 0.000162026 -0.000817197 24 1 -0.000007615 0.000490215 -0.000121746 ------------------------------------------------------------------- Cartesian Forces: Max 0.015468031 RMS 0.004916165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018947189 RMS 0.002326775 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.37D-03 DEPred=-1.04D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 1.4270D+00 1.7334D+00 Trust test= 7.08D-01 RLast= 5.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00325 0.00381 0.00575 0.00671 Eigenvalues --- 0.00775 0.01167 0.01259 0.01539 0.01595 Eigenvalues --- 0.02025 0.02516 0.02814 0.03365 0.03420 Eigenvalues --- 0.04242 0.04394 0.05049 0.05598 0.05900 Eigenvalues --- 0.06029 0.07256 0.07999 0.08125 0.09309 Eigenvalues --- 0.09513 0.10508 0.12210 0.15275 0.15902 Eigenvalues --- 0.15981 0.16298 0.18954 0.19625 0.20496 Eigenvalues --- 0.21484 0.22224 0.24344 0.24802 0.24990 Eigenvalues --- 0.25002 0.26286 0.28127 0.28521 0.28851 Eigenvalues --- 0.29500 0.29773 0.30822 0.31800 0.31889 Eigenvalues --- 0.31907 0.31939 0.31972 0.31993 0.32025 Eigenvalues --- 0.33290 0.33379 0.34625 0.39612 0.46962 Eigenvalues --- 0.50817 0.53504 0.57012 0.94156 0.95091 Eigenvalues --- 1.01609 RFO step: Lambda=-7.11026172D-03 EMin= 2.31156432D-03 Quartic linear search produced a step of -0.02994. Iteration 1 RMS(Cart)= 0.05416647 RMS(Int)= 0.01017773 Iteration 2 RMS(Cart)= 0.01075426 RMS(Int)= 0.00481429 Iteration 3 RMS(Cart)= 0.00030645 RMS(Int)= 0.00480516 Iteration 4 RMS(Cart)= 0.00000664 RMS(Int)= 0.00480515 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00480515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85684 -0.00034 0.00012 -0.00123 -0.00097 2.85587 R2 2.90691 -0.00046 0.00027 0.00372 0.00414 2.91105 R3 2.06521 0.00060 -0.00018 -0.00835 -0.00853 2.05669 R4 2.07900 0.00050 -0.00011 -0.00552 -0.00564 2.07336 R5 2.82233 0.00634 -0.00059 0.08606 0.08538 2.90771 R6 2.30876 -0.00346 0.00021 0.00845 0.00866 2.31742 R7 2.82328 -0.00548 0.00002 -0.02543 -0.02545 2.79783 R8 2.60831 -0.00342 -0.00033 0.01382 0.01367 2.62198 R9 2.80583 -0.00338 -0.00034 -0.04748 -0.04825 2.75758 R10 2.06620 0.00090 -0.00011 -0.00857 -0.00868 2.05752 R11 3.01484 0.01240 -0.00172 0.08597 0.08425 3.09908 R12 2.63190 -0.01895 -0.00391 -0.07987 -0.08416 2.54773 R13 2.05370 -0.00014 -0.00007 -0.00260 -0.00267 2.05104 R14 2.66692 -0.00235 -0.00022 0.03378 0.03358 2.70050 R15 2.05157 -0.00059 -0.00012 -0.00980 -0.00993 2.04164 R16 2.69666 -0.00096 0.00005 0.04509 0.04557 2.74223 R17 2.05742 0.00002 -0.00008 -0.00628 -0.00635 2.05107 R18 2.85764 -0.00005 -0.00003 0.00060 0.00042 2.85806 R19 2.90565 -0.00011 0.00007 0.00480 0.00500 2.91064 R20 2.06843 0.00050 -0.00011 -0.00829 -0.00840 2.06002 R21 2.07862 0.00050 -0.00011 -0.00548 -0.00558 2.07304 R22 2.07209 0.00045 -0.00012 -0.00771 -0.00782 2.06427 R23 2.06375 0.00074 -0.00016 -0.00863 -0.00879 2.05495 R24 2.28978 -0.00216 0.00001 -0.00373 -0.00372 2.28606 R25 2.28851 -0.00284 0.00015 -0.00331 -0.00316 2.28534 A1 1.96111 -0.00002 0.00003 0.00576 0.00576 1.96687 A2 1.87703 0.00034 -0.00018 -0.00387 -0.00424 1.87278 A3 1.86842 0.00000 0.00000 -0.00141 -0.00124 1.86718 A4 1.96238 -0.00019 0.00008 0.00668 0.00689 1.96927 A5 1.92756 0.00003 -0.00006 -0.00172 -0.00189 1.92568 A6 1.86203 -0.00015 0.00012 -0.00644 -0.00632 1.85571 A7 2.05619 -0.00115 -0.00004 -0.02598 -0.02620 2.03000 A8 2.17020 0.00109 0.00012 0.00995 0.00998 2.18017 A9 2.05679 0.00006 -0.00008 0.01595 0.01577 2.07256 A10 2.02824 0.00183 0.00021 0.00690 0.00782 2.03606 A11 2.12998 0.00015 0.00021 0.00835 0.00855 2.13853 A12 2.12433 -0.00197 -0.00043 -0.01475 -0.01598 2.10835 A13 2.03115 0.00110 -0.00007 0.03366 0.03221 2.06336 A14 1.94429 -0.00114 0.00003 -0.01343 -0.01305 1.93123 A15 1.92092 0.00194 -0.00040 0.01479 0.01426 1.93518 A16 1.96126 0.00060 -0.00093 0.02276 0.02104 1.98231 A17 1.81038 -0.00164 0.00047 -0.02956 -0.02815 1.78224 A18 1.77215 -0.00109 0.00110 -0.03962 -0.03862 1.73353 A19 2.10037 0.00193 0.00023 0.02294 0.02087 2.12123 A20 2.05496 -0.00070 0.00027 -0.01711 -0.01597 2.03899 A21 2.12477 -0.00116 -0.00043 -0.00317 -0.00265 2.12212 A22 2.07925 0.00086 0.00025 -0.00170 -0.00420 2.07505 A23 2.11063 -0.00093 -0.00076 0.00461 0.00361 2.11423 A24 2.09182 0.00014 0.00040 0.00158 0.00175 2.09357 A25 2.16317 -0.00013 0.00004 -0.00589 -0.00684 2.15633 A26 2.06375 -0.00024 -0.00006 0.00487 0.00516 2.06891 A27 2.05488 0.00044 0.00003 0.00224 0.00264 2.05752 A28 2.05821 -0.00162 -0.00048 -0.01740 -0.01814 2.04008 A29 2.11277 0.00017 0.00006 -0.00437 -0.00467 2.10811 A30 2.11214 0.00145 0.00041 0.02198 0.02283 2.13497 A31 1.94870 0.00045 -0.00018 0.00504 0.00492 1.95362 A32 1.91891 -0.00004 0.00003 -0.00870 -0.00860 1.91031 A33 1.87967 -0.00001 -0.00003 0.00271 0.00254 1.88221 A34 1.94231 -0.00050 0.00023 0.00329 0.00357 1.94588 A35 1.91609 0.00003 -0.00010 0.00130 0.00111 1.91719 A36 1.85477 0.00006 0.00005 -0.00407 -0.00401 1.85075 A37 1.94178 0.00056 -0.00007 0.01673 0.01657 1.95836 A38 1.91353 0.00000 -0.00010 -0.00053 -0.00075 1.91278 A39 1.92098 -0.00032 0.00017 -0.00626 -0.00595 1.91503 A40 1.90934 -0.00017 -0.00009 -0.00203 -0.00198 1.90736 A41 1.91141 -0.00009 -0.00002 -0.00520 -0.00534 1.90607 A42 1.86520 -0.00001 0.00010 -0.00356 -0.00349 1.86171 A43 2.04221 -0.00241 -0.00084 0.01223 -0.01897 2.02324 A44 1.99336 -0.00190 -0.00041 0.01784 -0.01309 1.98027 A45 2.24756 0.00434 0.00123 -0.02529 -0.05819 2.18937 D1 0.45297 0.00034 -0.00056 0.02647 0.02565 0.47861 D2 -2.69214 -0.00012 -0.00005 -0.00388 -0.00398 -2.69612 D3 2.62167 0.00032 -0.00057 0.03600 0.03519 2.65686 D4 -0.52344 -0.00014 -0.00006 0.00565 0.00556 -0.51788 D5 -1.66610 0.00032 -0.00051 0.02603 0.02530 -1.64080 D6 1.47197 -0.00014 0.00000 -0.00432 -0.00433 1.46765 D7 -0.92167 -0.00007 0.00023 -0.01250 -0.01258 -0.93425 D8 1.19265 0.00008 0.00002 -0.00450 -0.00464 1.18801 D9 -3.04365 -0.00012 0.00019 -0.01284 -0.01280 -3.05645 D10 -3.04232 -0.00036 0.00039 -0.01659 -0.01641 -3.05873 D11 -0.92800 -0.00020 0.00017 -0.00859 -0.00848 -0.93648 D12 1.11889 -0.00040 0.00034 -0.01693 -0.01663 1.10226 D13 1.16322 -0.00006 0.00022 -0.01166 -0.01163 1.15159 D14 -3.00564 0.00009 -0.00000 -0.00365 -0.00370 -3.00934 D15 -0.95875 -0.00011 0.00017 -0.01200 -0.01185 -0.97060 D16 3.13023 -0.00063 0.00042 -0.02245 -0.02198 3.10825 D17 0.02634 -0.00077 0.00059 -0.03700 -0.03622 -0.00989 D18 -0.00807 -0.00020 -0.00005 0.00590 0.00573 -0.00234 D19 -3.11197 -0.00034 0.00012 -0.00865 -0.00851 -3.12048 D20 3.07762 0.00011 -0.00058 0.03486 0.03333 3.11095 D21 0.79840 -0.00067 0.00080 -0.01676 -0.01617 0.78224 D22 -1.15332 0.00017 -0.00031 0.03005 0.02945 -1.12387 D23 -0.10153 0.00030 -0.00073 0.04990 0.04787 -0.05366 D24 -2.38075 -0.00048 0.00065 -0.00173 -0.00163 -2.38238 D25 1.95071 0.00036 -0.00047 0.04508 0.04399 1.99470 D26 3.10510 0.00086 -0.00054 0.03823 0.03703 -3.14106 D27 -0.02494 0.00056 -0.00021 0.01770 0.01750 -0.00744 D28 0.00326 0.00063 -0.00037 0.02239 0.02167 0.02493 D29 -3.12678 0.00033 -0.00004 0.00186 0.00214 -3.12463 D30 0.15831 -0.00095 0.00273 -0.13248 -0.13114 0.02717 D31 -3.06619 -0.00013 0.00663 -0.09707 -0.09156 3.12544 D32 2.42951 -0.00098 0.00181 -0.09738 -0.09605 2.33346 D33 -0.79499 -0.00017 0.00572 -0.06196 -0.05647 -0.85146 D34 -1.95379 -0.00284 0.00294 -0.14929 -0.14709 -2.10088 D35 1.10489 -0.00203 0.00684 -0.11387 -0.10750 0.99739 D36 -0.28414 -0.00253 0.00188 -0.27525 -0.26814 -0.55227 D37 2.84700 0.00048 0.00149 0.16318 0.16055 3.00755 D38 1.90057 -0.00114 0.00186 -0.24489 -0.23915 1.66142 D39 -1.25148 0.00186 0.00147 0.19354 0.18953 -1.06195 D40 -2.34533 -0.00147 0.00145 -0.24543 -0.23907 -2.58440 D41 0.78580 0.00153 0.00106 0.19300 0.18961 0.97542 D42 -0.11590 0.00138 -0.00333 0.14581 0.14188 0.02598 D43 3.08437 0.00018 -0.00175 0.05722 0.05558 3.13995 D44 3.11199 0.00050 -0.00738 0.10955 0.10097 -3.07022 D45 0.02907 -0.00069 -0.00579 0.02096 0.01467 0.04375 D46 0.01010 -0.00065 0.00209 -0.07043 -0.06782 -0.05772 D47 -3.07356 -0.00187 0.00171 -0.09591 -0.09360 3.11602 D48 3.09366 0.00050 0.00044 0.01730 0.01750 3.11117 D49 0.01000 -0.00072 0.00006 -0.00818 -0.00828 0.00172 D50 0.04740 -0.00037 -0.00017 -0.01667 -0.01632 0.03108 D51 -3.10574 -0.00008 -0.00050 0.00368 0.00334 -3.10240 D52 3.13134 0.00083 0.00021 0.00878 0.00939 3.14072 D53 -0.02181 0.00112 -0.00012 0.02912 0.02904 0.00724 D54 -0.45353 0.00004 -0.00018 0.01098 0.01082 -0.44271 D55 -2.61819 0.00039 -0.00037 0.00948 0.00901 -2.60918 D56 1.65121 0.00034 -0.00043 0.01739 0.01686 1.66807 D57 2.69998 -0.00025 0.00017 -0.00993 -0.00951 2.69047 D58 0.53531 0.00010 -0.00002 -0.01142 -0.01132 0.52399 D59 -1.47847 0.00006 -0.00008 -0.00351 -0.00347 -1.48194 D60 0.91725 0.00012 0.00007 -0.00845 -0.00858 0.90867 D61 -1.19953 -0.00013 0.00029 -0.01727 -0.01716 -1.21669 D62 3.04478 0.00003 0.00023 -0.00883 -0.00880 3.03598 D63 3.06868 0.00003 0.00014 -0.01368 -0.01356 3.05512 D64 0.95190 -0.00022 0.00036 -0.02250 -0.02214 0.92976 D65 -1.08697 -0.00006 0.00030 -0.01405 -0.01378 -1.10075 D66 -1.16607 -0.00017 0.00028 -0.01589 -0.01565 -1.18172 D67 3.00034 -0.00043 0.00051 -0.02471 -0.02423 2.97611 D68 0.96146 -0.00027 0.00044 -0.01627 -0.01587 0.94560 Item Value Threshold Converged? Maximum Force 0.018947 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.290250 0.001800 NO RMS Displacement 0.058615 0.001200 NO Predicted change in Energy=-4.392222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072729 0.012979 -0.020384 2 6 0 -0.138056 -0.075589 1.486866 3 6 0 1.209862 -0.078161 2.228949 4 6 0 1.153878 -0.120618 3.707830 5 6 0 2.412459 -0.163680 4.445076 6 6 0 3.602187 -0.134097 3.811576 7 6 0 3.623246 -0.026340 2.386757 8 6 0 2.426878 -0.015441 1.565571 9 6 0 2.482982 0.049928 0.055604 10 6 0 1.232154 -0.571157 -0.594042 11 1 0 1.246704 -1.652947 -0.443117 12 1 0 1.267265 -0.405598 -1.668227 13 1 0 3.395957 -0.431680 -0.294949 14 1 0 2.567160 1.105137 -0.232260 15 1 0 4.584223 0.021290 1.884461 16 1 0 4.530160 -0.164794 4.363994 17 1 0 2.345338 -0.178680 5.528257 18 1 0 0.427017 -0.858472 4.043565 19 7 0 0.451264 1.235442 4.305258 20 8 0 0.621773 2.246318 3.662992 21 8 0 0.247428 1.187364 5.496336 22 8 0 -1.173043 -0.110718 2.143704 23 1 0 -0.962500 -0.476164 -0.412248 24 1 0 -0.163232 1.074350 -0.283242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511263 0.000000 3 C 2.590916 1.538693 0.000000 4 C 3.927084 2.569786 1.480549 0.000000 5 C 5.113483 3.906903 2.522850 1.459251 0.000000 6 C 5.311361 4.404216 2.868982 2.450543 1.348203 7 C 4.410907 3.867767 2.419093 2.802124 2.391975 8 C 2.960422 2.566846 1.387491 2.494166 2.883354 9 C 2.557108 2.988998 2.522037 3.890290 4.395232 10 C 1.540460 2.540324 2.865802 4.326108 5.191519 11 H 2.166776 2.851396 3.101814 4.425721 5.241310 12 H 2.164757 3.469646 3.911328 5.384798 6.224345 13 H 3.507833 3.973779 3.357685 4.598469 4.848395 14 H 2.864736 3.415802 3.049591 4.361668 4.848846 15 H 5.031472 4.739978 3.393358 3.887426 3.362666 16 H 6.359321 5.484347 3.948455 3.439735 2.119252 17 H 6.055675 4.744546 3.490680 2.176443 1.085362 18 H 4.186270 2.732932 2.124750 1.088795 2.141479 19 N 4.525502 3.163768 2.571396 1.639965 2.413167 20 O 4.363187 3.271714 2.793838 2.426424 3.102628 21 O 5.649415 4.221314 3.633683 2.393998 2.760041 22 O 2.430900 1.226323 2.384652 2.803774 4.260862 23 H 1.088352 2.108744 3.442889 4.645482 5.922971 24 H 1.097176 2.110990 3.086223 4.369369 5.524844 6 7 8 9 10 6 C 0.000000 7 C 1.429043 0.000000 8 C 2.537709 1.451124 0.000000 9 C 3.923494 2.596207 1.512422 0.000000 10 C 5.021707 3.859962 2.529845 1.540246 0.000000 11 H 5.094862 4.037572 2.847642 2.162612 1.092365 12 H 5.962701 4.705037 3.457510 2.158024 1.087435 13 H 4.122455 2.721674 2.138669 1.090118 2.188825 14 H 4.354261 3.042172 2.123104 1.097004 2.173266 15 H 2.168481 1.085379 2.181096 2.785813 4.210741 16 H 1.080389 2.179708 3.503894 4.774857 5.968592 17 H 2.128063 3.394890 3.966885 5.479155 6.235043 18 H 3.265003 3.695042 3.294025 4.577774 4.715739 19 N 3.470976 3.915891 3.601894 4.857250 5.279841 20 O 3.817240 3.975248 3.573952 4.615352 5.141310 21 O 3.979835 4.747495 4.652704 5.991079 6.415200 22 O 5.058178 4.803185 3.647293 4.213371 3.673178 23 H 6.228488 5.391274 3.951192 3.516676 2.204219 24 H 5.692650 4.762125 3.363692 2.857746 2.179769 11 12 13 14 15 11 H 0.000000 12 H 1.748484 0.000000 13 H 2.476436 2.533358 0.000000 14 H 3.065142 2.456430 1.747181 0.000000 15 H 4.399968 4.879143 2.523289 3.118298 0.000000 16 H 6.008660 6.862372 4.802436 5.156709 2.487093 17 H 6.248021 7.280324 5.922629 5.906010 4.281337 18 H 4.629621 5.790999 5.274416 5.169009 4.766349 19 N 5.614497 6.248310 5.710728 5.008299 4.941232 20 O 5.696924 5.989258 5.525674 4.501090 4.880055 21 O 6.659056 7.410031 6.787748 6.180998 5.763087 22 O 3.863327 4.535733 5.189009 4.594848 5.764612 23 H 2.503269 2.560139 4.360262 3.871874 6.023991 24 H 3.074351 2.480877 3.864724 2.731041 5.324116 16 17 18 19 20 16 H 0.000000 17 H 2.475711 0.000000 18 H 4.173685 2.519204 0.000000 19 N 4.312945 2.661387 2.110342 0.000000 20 O 4.645466 3.511482 3.134084 1.209731 0.000000 21 O 4.631665 2.503662 2.515600 1.209351 2.150039 22 O 6.120387 4.882502 2.593992 3.020403 3.329447 23 H 7.285516 6.805872 4.683074 5.213749 5.150671 24 H 6.720135 6.452638 4.775506 4.632266 4.190765 21 22 23 24 21 O 0.000000 22 O 3.865604 0.000000 23 H 6.256406 2.590515 0.000000 24 H 5.795252 2.883431 1.749162 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471990 -1.353587 0.091454 2 6 0 -1.024598 -1.355791 -0.343249 3 6 0 -0.293347 -0.003161 -0.286316 4 6 0 1.136938 -0.004655 -0.668817 5 6 0 1.853690 1.266432 -0.664651 6 6 0 1.251473 2.414384 -0.294258 7 6 0 -0.111584 2.372385 0.132912 8 6 0 -0.916961 1.165283 0.127178 9 6 0 -2.372323 1.162135 0.538677 10 6 0 -3.154363 0.010998 -0.121365 11 1 0 -3.252670 0.208533 -1.191214 12 1 0 -4.162728 -0.015611 0.284845 13 1 0 -2.816805 2.130511 0.308371 14 1 0 -2.412744 1.061987 1.630352 15 1 0 -0.583473 3.296001 0.452759 16 1 0 1.788789 3.351682 -0.292161 17 1 0 2.904753 1.236937 -0.933739 18 1 0 1.291625 -0.588896 -1.574470 19 7 0 2.021636 -0.902091 0.380661 20 8 0 1.626588 -0.921012 1.523914 21 8 0 3.169354 -1.057498 0.032635 22 8 0 -0.399864 -2.349548 -0.698247 23 1 0 -2.970602 -2.162417 -0.439290 24 1 0 -2.487841 -1.626162 1.154115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0619457 0.6585217 0.4619050 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.6097256723 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.43D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999845 0.009799 -0.006298 0.013177 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.085742337 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003866578 -0.000714168 0.003695665 2 6 -0.002355451 0.001619735 0.009868649 3 6 -0.004108371 0.000481260 -0.002515769 4 6 -0.013730563 0.000753480 -0.014185077 5 6 -0.010890764 -0.002999726 0.015812002 6 6 0.014324454 0.001790511 -0.026253494 7 6 -0.015910479 -0.003814248 0.000798922 8 6 0.003735554 -0.000719458 0.013713846 9 6 -0.001901918 0.000853114 0.003536552 10 6 -0.000197172 0.001214976 0.004049245 11 1 0.000156279 -0.003058025 0.000429639 12 1 -0.000090992 0.000722685 -0.003856869 13 1 0.001979767 -0.002407116 -0.002297078 14 1 0.000216834 0.002247115 -0.000573595 15 1 0.001884114 0.001334330 -0.000861125 16 1 0.003366300 0.000190164 0.000663526 17 1 0.000303363 -0.000367510 0.001039930 18 1 -0.002227090 -0.005368107 0.001803552 19 7 0.041918846 0.026989402 0.024160036 20 8 -0.015020476 -0.003272664 -0.020986833 21 8 -0.021108795 -0.015845181 0.001433687 22 8 0.018031281 -0.000263389 -0.006659795 23 1 -0.002311525 -0.002032591 -0.002728196 24 1 0.000070227 0.002665409 -0.000087420 ------------------------------------------------------------------- Cartesian Forces: Max 0.041918846 RMS 0.010048026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021309917 RMS 0.005230087 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 9.27D-03 DEPred=-4.39D-03 R=-2.11D+00 Trust test=-2.11D+00 RLast= 6.79D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00353 0.00451 0.00662 0.00773 Eigenvalues --- 0.01130 0.01251 0.01507 0.01589 0.02004 Eigenvalues --- 0.02506 0.02734 0.03306 0.03418 0.03974 Eigenvalues --- 0.04343 0.05010 0.05531 0.05617 0.05970 Eigenvalues --- 0.07573 0.07834 0.08104 0.08284 0.09367 Eigenvalues --- 0.09580 0.10506 0.12286 0.15209 0.15975 Eigenvalues --- 0.15989 0.16645 0.18890 0.19664 0.20211 Eigenvalues --- 0.20690 0.22215 0.24327 0.24800 0.24887 Eigenvalues --- 0.25009 0.25132 0.28213 0.28581 0.28859 Eigenvalues --- 0.29592 0.29800 0.30822 0.31871 0.31890 Eigenvalues --- 0.31936 0.31965 0.31992 0.32003 0.32054 Eigenvalues --- 0.33297 0.33382 0.34623 0.42323 0.45230 Eigenvalues --- 0.50826 0.51695 0.56652 0.94219 0.95434 Eigenvalues --- 1.02040 RFO step: Lambda=-3.87642106D-03 EMin= 2.30670486D-03 Quartic linear search produced a step of -0.78198. Iteration 1 RMS(Cart)= 0.06457090 RMS(Int)= 0.00726644 Iteration 2 RMS(Cart)= 0.00785815 RMS(Int)= 0.00053324 Iteration 3 RMS(Cart)= 0.00012131 RMS(Int)= 0.00052057 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00052057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85587 -0.00148 0.00076 -0.00368 -0.00303 2.85284 R2 2.91105 -0.00285 -0.00324 -0.00557 -0.00891 2.90214 R3 2.05669 0.00379 0.00667 0.00530 0.01196 2.06865 R4 2.07336 0.00259 0.00441 0.00391 0.00832 2.08168 R5 2.90771 -0.01451 -0.06676 0.01815 -0.04854 2.85917 R6 2.31742 -0.01878 -0.00677 -0.00996 -0.01673 2.30069 R7 2.79783 -0.00439 0.01990 -0.02605 -0.00610 2.79173 R8 2.62198 -0.00657 -0.01069 -0.00585 -0.01671 2.60527 R9 2.75758 0.00716 0.03773 -0.01089 0.02721 2.78480 R10 2.05752 0.00568 0.00679 0.00717 0.01396 2.07149 R11 3.09908 0.00571 -0.06588 0.06783 0.00195 3.10104 R12 2.54773 0.02131 0.06582 -0.03359 0.03253 2.58027 R13 2.05104 0.00102 0.00209 0.00055 0.00264 2.05367 R14 2.70050 -0.01206 -0.02626 -0.00429 -0.03058 2.66992 R15 2.04164 0.00323 0.00776 0.00048 0.00825 2.04989 R16 2.74223 -0.01772 -0.03563 -0.00649 -0.04249 2.69974 R17 2.05107 0.00213 0.00497 0.00148 0.00645 2.05752 R18 2.85806 -0.00066 -0.00033 -0.00075 -0.00097 2.85709 R19 2.91064 -0.00226 -0.00391 -0.00219 -0.00622 2.90443 R20 2.06002 0.00346 0.00657 0.00421 0.01078 2.07080 R21 2.07304 0.00233 0.00437 0.00361 0.00798 2.08101 R22 2.06427 0.00309 0.00612 0.00387 0.00999 2.07426 R23 2.05495 0.00392 0.00688 0.00569 0.01257 2.06752 R24 2.28606 0.00629 0.00291 -0.00223 0.00067 2.28674 R25 2.28534 0.00560 0.00247 -0.00449 -0.00202 2.28332 A1 1.96687 -0.00143 -0.00450 -0.00190 -0.00633 1.96054 A2 1.87278 0.00193 0.00332 0.00885 0.01231 1.88509 A3 1.86718 -0.00022 0.00097 -0.00037 0.00041 1.86760 A4 1.96927 -0.00115 -0.00539 -0.00435 -0.00985 1.95942 A5 1.92568 0.00093 0.00147 0.00106 0.00264 1.92831 A6 1.85571 0.00008 0.00494 -0.00305 0.00188 1.85758 A7 2.03000 0.00361 0.02049 -0.00507 0.01554 2.04553 A8 2.18017 0.00291 -0.00780 0.00931 0.00158 2.18175 A9 2.07256 -0.00651 -0.01233 -0.00514 -0.01741 2.05515 A10 2.03606 -0.00305 -0.00612 0.00483 -0.00186 2.03421 A11 2.13853 -0.00092 -0.00668 -0.00161 -0.00833 2.13020 A12 2.10835 0.00396 0.01249 -0.00280 0.01034 2.11869 A13 2.06336 -0.00418 -0.02519 0.00737 -0.01696 2.04640 A14 1.93123 0.00169 0.01021 -0.01632 -0.00677 1.92447 A15 1.93518 -0.00256 -0.01115 0.02051 0.00977 1.94494 A16 1.98231 0.00021 -0.01646 0.01083 -0.00521 1.97710 A17 1.78224 0.00621 0.02201 0.00170 0.02290 1.80514 A18 1.73353 -0.00060 0.03020 -0.02709 0.00325 1.73678 A19 2.12123 -0.00733 -0.01632 0.00120 -0.01369 2.10755 A20 2.03899 0.00404 0.01249 -0.00002 0.01119 2.05018 A21 2.12212 0.00329 0.00207 0.00237 0.00320 2.12532 A22 2.07505 0.00062 0.00328 -0.00066 0.00458 2.07963 A23 2.11423 0.00087 -0.00282 0.00310 0.00038 2.11461 A24 2.09357 -0.00149 -0.00137 -0.00475 -0.00605 2.08752 A25 2.15633 0.00250 0.00535 -0.00178 0.00418 2.16051 A26 2.06891 -0.00130 -0.00404 0.00020 -0.00420 2.06471 A27 2.05752 -0.00119 -0.00206 0.00287 0.00044 2.05796 A28 2.04008 0.00440 0.01418 -0.00329 0.01103 2.05110 A29 2.10811 0.00142 0.00365 0.00244 0.00634 2.11445 A30 2.13497 -0.00582 -0.01786 0.00066 -0.01752 2.11745 A31 1.95362 -0.00101 -0.00384 0.00326 -0.00070 1.95292 A32 1.91031 0.00159 0.00673 0.00005 0.00669 1.91699 A33 1.88221 0.00002 -0.00199 0.00434 0.00248 1.88469 A34 1.94588 -0.00157 -0.00279 -0.01197 -0.01477 1.93111 A35 1.91719 0.00095 -0.00087 0.00509 0.00430 1.92150 A36 1.85075 0.00014 0.00314 -0.00042 0.00269 1.85344 A37 1.95836 -0.00235 -0.01296 0.00258 -0.01029 1.94807 A38 1.91278 0.00069 0.00059 0.00212 0.00282 1.91560 A39 1.91503 0.00063 0.00465 -0.00379 0.00072 1.91575 A40 1.90736 0.00054 0.00155 0.00067 0.00207 1.90943 A41 1.90607 0.00091 0.00418 0.00033 0.00462 1.91069 A42 1.86171 -0.00033 0.00273 -0.00215 0.00060 1.86231 A43 2.02324 -0.00315 0.01483 -0.00467 0.00846 2.03170 A44 1.98027 -0.00050 0.01023 -0.00266 0.00586 1.98614 A45 2.18937 0.01551 0.04551 0.03195 0.07575 2.26511 D1 0.47861 0.00073 -0.02006 0.03668 0.01691 0.49552 D2 -2.69612 0.00063 0.00311 0.00425 0.00743 -2.68869 D3 2.65686 -0.00030 -0.02752 0.03630 0.00900 2.66586 D4 -0.51788 -0.00040 -0.00435 0.00387 -0.00048 -0.51836 D5 -1.64080 0.00060 -0.01978 0.03678 0.01723 -1.62357 D6 1.46765 0.00050 0.00338 0.00435 0.00774 1.47539 D7 -0.93425 0.00060 0.00983 -0.01176 -0.00162 -0.93587 D8 1.18801 0.00020 0.00363 -0.00769 -0.00390 1.18410 D9 -3.05645 0.00057 0.01001 -0.01126 -0.00110 -3.05755 D10 -3.05873 -0.00001 0.01283 -0.01875 -0.00574 -3.06447 D11 -0.93648 -0.00041 0.00663 -0.01468 -0.00802 -0.94449 D12 1.10226 -0.00004 0.01301 -0.01825 -0.00522 1.09704 D13 1.15159 0.00001 0.00909 -0.01276 -0.00348 1.14811 D14 -3.00934 -0.00039 0.00289 -0.00870 -0.00576 -3.01510 D15 -0.97060 -0.00002 0.00927 -0.01226 -0.00296 -0.97356 D16 3.10825 -0.00031 0.01719 -0.02570 -0.00847 3.09978 D17 -0.00989 -0.00014 0.02833 -0.04611 -0.01792 -0.02780 D18 -0.00234 -0.00039 -0.00448 0.00434 -0.00001 -0.00236 D19 -3.12048 -0.00022 0.00665 -0.01607 -0.00946 -3.12994 D20 3.11095 -0.00052 -0.02606 0.03489 0.00971 3.12067 D21 0.78224 0.00159 0.01264 0.02862 0.04144 0.82368 D22 -1.12387 0.00277 -0.02303 0.05882 0.03602 -1.08785 D23 -0.05366 -0.00075 -0.03743 0.05494 0.01883 -0.03483 D24 -2.38238 0.00136 0.00127 0.04867 0.05056 -2.33182 D25 1.99470 0.00254 -0.03440 0.07886 0.04514 2.03984 D26 -3.14106 0.00050 -0.02895 0.05118 0.02292 -3.11815 D27 -0.00744 0.00022 -0.01368 0.02461 0.01086 0.00342 D28 0.02493 0.00077 -0.01695 0.02985 0.01319 0.03812 D29 -3.12463 0.00049 -0.00168 0.00327 0.00114 -3.12350 D30 0.02717 0.00047 0.10255 -0.15097 -0.04713 -0.01995 D31 3.12544 0.00026 0.07160 -0.05926 0.01338 3.13882 D32 2.33346 -0.00114 0.07511 -0.15644 -0.08069 2.25277 D33 -0.85146 -0.00135 0.04415 -0.06472 -0.02018 -0.87164 D34 -2.10088 0.00145 0.11502 -0.18281 -0.06698 -2.16786 D35 0.99739 0.00124 0.08407 -0.09110 -0.00647 0.99091 D36 -0.55227 0.01546 0.20968 -0.03797 0.17114 -0.38114 D37 3.00755 -0.01433 -0.12554 -0.09976 -0.22590 2.78165 D38 1.66142 0.01296 0.18701 -0.01665 0.17107 1.83248 D39 -1.06195 -0.01683 -0.14821 -0.07843 -0.22597 -1.28792 D40 -2.58440 0.01481 0.18695 -0.01338 0.17348 -2.41093 D41 0.97542 -0.01499 -0.14828 -0.07517 -0.22356 0.75186 D42 0.02598 -0.00030 -0.11095 0.15169 0.04142 0.06741 D43 3.13995 -0.00047 -0.04346 0.05515 0.01151 -3.13173 D44 -3.07022 -0.00008 -0.07896 0.05566 -0.02190 -3.09212 D45 0.04375 -0.00025 -0.01148 -0.04087 -0.05181 -0.00807 D46 -0.05772 -0.00001 0.05303 -0.06067 -0.00821 -0.06593 D47 3.11602 -0.00059 0.07319 -0.10912 -0.03663 3.07940 D48 3.11117 0.00011 -0.01369 0.03457 0.02113 3.13229 D49 0.00172 -0.00046 0.00647 -0.01388 -0.00729 -0.00557 D50 0.03108 -0.00008 0.01276 -0.03139 -0.01930 0.01178 D51 -3.10240 0.00017 -0.00261 -0.00438 -0.00735 -3.10975 D52 3.14072 0.00050 -0.00734 0.01671 0.00893 -3.13354 D53 0.00724 0.00074 -0.02271 0.04372 0.02088 0.02812 D54 -0.44271 -0.00088 -0.00846 0.00456 -0.00391 -0.44661 D55 -2.60918 0.00069 -0.00704 0.01762 0.01072 -2.59847 D56 1.66807 -0.00031 -0.01319 0.01576 0.00266 1.67073 D57 2.69047 -0.00112 0.00743 -0.02351 -0.01628 2.67419 D58 0.52399 0.00045 0.00885 -0.01044 -0.00166 0.52233 D59 -1.48194 -0.00055 0.00271 -0.01231 -0.00971 -1.49165 D60 0.90867 -0.00023 0.00671 -0.00999 -0.00311 0.90556 D61 -1.21669 0.00007 0.01342 -0.01487 -0.00129 -1.21798 D62 3.03598 -0.00036 0.00688 -0.01286 -0.00582 3.03017 D63 3.05512 -0.00005 0.01060 -0.01635 -0.00570 3.04942 D64 0.92976 0.00025 0.01731 -0.02122 -0.00389 0.92587 D65 -1.10075 -0.00018 0.01077 -0.01922 -0.00841 -1.10916 D66 -1.18172 -0.00024 0.01224 -0.02096 -0.00868 -1.19039 D67 2.97611 0.00007 0.01895 -0.02584 -0.00686 2.96925 D68 0.94560 -0.00036 0.01241 -0.02383 -0.01139 0.93421 Item Value Threshold Converged? Maximum Force 0.021310 0.000450 NO RMS Force 0.005230 0.000300 NO Maximum Displacement 0.449994 0.001800 NO RMS Displacement 0.066564 0.001200 NO Predicted change in Energy=-3.184690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051480 0.043624 0.008904 2 6 0 -0.094120 -0.045278 1.515340 3 6 0 1.231117 -0.056391 2.245278 4 6 0 1.171917 -0.088551 3.721060 5 6 0 2.453729 -0.127152 4.447084 6 6 0 3.639078 -0.155945 3.769968 7 6 0 3.628729 -0.065307 2.360053 8 6 0 2.435615 -0.021257 1.575483 9 6 0 2.489487 0.034952 0.065582 10 6 0 1.229871 -0.568651 -0.575716 11 1 0 1.226372 -1.655202 -0.420062 12 1 0 1.257530 -0.406027 -1.657295 13 1 0 3.389213 -0.477130 -0.293708 14 1 0 2.597037 1.089799 -0.231785 15 1 0 4.583586 -0.030181 1.838053 16 1 0 4.586099 -0.193582 4.297626 17 1 0 2.414340 -0.148215 5.532923 18 1 0 0.461155 -0.852940 4.055941 19 7 0 0.434323 1.248950 4.320994 20 8 0 0.414269 2.221223 3.600858 21 8 0 0.009301 1.109281 5.443401 22 8 0 -1.110500 -0.065920 2.185251 23 1 0 -0.955446 -0.432668 -0.383934 24 1 0 -0.122847 1.111238 -0.252969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509659 0.000000 3 C 2.580005 1.513006 0.000000 4 C 3.910789 2.543605 1.477319 0.000000 5 C 5.099282 3.885018 2.519472 1.473650 0.000000 6 C 5.273106 4.362610 2.851818 2.468566 1.365418 7 C 4.368490 3.817532 2.400374 2.808702 2.395861 8 C 2.940071 2.530564 1.378649 2.490976 2.873610 9 C 2.541614 2.963657 2.518514 3.887642 4.384646 10 C 1.535748 2.529701 2.867127 4.323903 5.188571 11 H 2.168623 2.842769 3.108095 4.427894 5.246947 12 H 2.166082 3.467378 3.918292 5.388397 6.226725 13 H 3.493012 3.948768 3.358698 4.602799 4.844866 14 H 2.857806 3.403406 3.052102 4.363995 4.836664 15 H 4.983480 4.688850 3.377213 3.897257 3.369382 16 H 6.321118 5.446794 3.935334 3.464116 2.138633 17 H 6.052426 4.737505 3.495291 2.197732 1.086758 18 H 4.176736 2.723105 2.122695 1.096184 2.156413 19 N 4.503658 3.134641 2.578255 1.640999 2.446949 20 O 4.226227 3.121678 2.773511 2.433832 3.223409 21 O 5.538328 4.095531 3.616576 2.398528 2.914901 22 O 2.422810 1.217470 2.342405 2.751117 4.221773 23 H 1.094682 2.121130 3.440261 4.636276 5.920688 24 H 1.101576 2.113118 3.072102 4.348426 5.501168 6 7 8 9 10 6 C 0.000000 7 C 1.412863 0.000000 8 C 2.506437 1.428640 0.000000 9 C 3.883359 2.563693 1.511907 0.000000 10 C 4.985938 3.824476 2.526087 1.536956 0.000000 11 H 5.062141 4.003514 2.848551 2.165163 1.097649 12 H 5.932073 4.677367 3.462194 2.163443 1.094086 13 H 4.084000 2.696185 2.147335 1.095821 2.179602 14 H 4.318767 3.019318 2.127609 1.101225 2.176669 15 H 2.154114 1.088793 2.163979 2.744294 4.166970 16 H 1.084753 2.164994 3.473376 4.728446 5.929115 17 H 2.146638 3.398341 3.959534 5.470925 6.236603 18 H 3.266004 3.678305 3.277630 4.563491 4.703615 19 N 3.542290 3.972002 3.627179 4.879142 5.283403 20 O 4.009852 4.135284 3.635478 4.645911 5.088455 21 O 4.192429 4.897648 4.703818 6.018841 6.366712 22 O 5.007786 4.742451 3.598435 4.178884 3.654177 23 H 6.200090 5.355285 3.938003 3.505466 2.197926 24 H 5.651712 4.720854 3.342380 2.843265 2.180834 11 12 13 14 15 11 H 0.000000 12 H 1.758452 0.000000 13 H 2.466111 2.531501 0.000000 14 H 3.073955 2.462489 1.756885 0.000000 15 H 4.360122 4.839563 2.484089 3.079767 0.000000 16 H 5.973330 6.825363 4.753239 5.110675 2.464996 17 H 6.254623 7.287243 5.916773 5.898976 4.286214 18 H 4.611267 5.785759 5.256825 5.169218 4.752936 19 N 5.615965 6.257520 5.745103 5.042862 5.001756 20 O 5.643933 5.938157 5.594555 4.553432 5.055641 21 O 6.595743 7.367097 6.845066 6.237347 5.934728 22 O 3.843753 4.526410 5.153809 4.574229 5.704773 23 H 2.501244 2.553315 4.345823 3.867969 5.981647 24 H 3.082450 2.485893 3.854755 2.720050 5.275009 16 17 18 19 20 16 H 0.000000 17 H 2.498911 0.000000 18 H 4.184296 2.548146 0.000000 19 N 4.395303 2.709485 2.118706 0.000000 20 O 4.870414 3.653409 3.108018 1.210088 0.000000 21 O 4.894623 2.715423 2.445308 1.208283 2.189836 22 O 6.076978 4.861911 2.566901 2.945634 3.091907 23 H 7.258297 6.815099 4.679302 5.186101 4.979741 24 H 6.677173 6.442056 4.771347 4.609831 4.046300 21 22 23 24 21 O 0.000000 22 O 3.640137 0.000000 23 H 6.104603 2.599857 0.000000 24 H 5.697903 2.882025 1.758982 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339409 -1.485973 0.063050 2 6 0 -0.892993 -1.357090 -0.349672 3 6 0 -0.269828 0.019068 -0.265755 4 6 0 1.160740 0.118938 -0.620680 5 6 0 1.776595 1.456789 -0.570464 6 6 0 1.037219 2.553494 -0.231452 7 6 0 -0.311660 2.382352 0.152497 8 6 0 -0.988769 1.124464 0.136611 9 6 0 -2.446692 1.011772 0.520830 10 6 0 -3.127567 -0.186739 -0.159031 11 1 0 -3.223027 0.010046 -1.234669 12 1 0 -4.143414 -0.298913 0.231477 13 1 0 -2.969018 1.943269 0.275242 14 1 0 -2.502720 0.907703 1.615694 15 1 0 -0.871220 3.258342 0.476543 16 1 0 1.481657 3.542560 -0.201243 17 1 0 2.829495 1.533916 -0.828330 18 1 0 1.357312 -0.413553 -1.558459 19 7 0 2.094281 -0.768676 0.395942 20 8 0 1.616700 -1.027487 1.477259 21 8 0 3.180103 -1.045633 -0.055981 22 8 0 -0.182520 -2.280553 -0.702769 23 1 0 -2.772350 -2.331818 -0.480491 24 1 0 -2.346750 -1.763897 1.128965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0468771 0.6745769 0.4626226 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 895.6762403290 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999852 -0.005204 -0.002312 -0.016235 Ang= -1.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999452 -0.015032 0.003818 -0.029256 Ang= -3.80 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.097415060 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784923 -0.000764552 -0.000189433 2 6 0.000530686 0.002456125 0.000999580 3 6 -0.001879633 0.000391927 -0.000556315 4 6 0.004322730 0.000721624 -0.002512325 5 6 -0.006942442 -0.007323735 0.003437034 6 6 0.005004004 0.003537035 -0.005917858 7 6 -0.001632413 -0.000010218 0.000336843 8 6 0.002047557 -0.000991092 0.001584664 9 6 0.000823883 -0.000040284 -0.000491033 10 6 0.000095673 -0.000008130 -0.000623838 11 1 0.000129810 0.000306180 -0.000044413 12 1 0.000083102 -0.000194848 0.000422900 13 1 -0.000120596 0.000163924 0.000204415 14 1 -0.000082584 -0.000408731 0.000092585 15 1 -0.000029420 -0.000327291 0.000114827 16 1 0.000097668 -0.000370596 0.000263376 17 1 0.000047025 0.001640577 0.000351297 18 1 0.000294105 0.000059729 0.001167259 19 7 -0.007526286 0.008170956 0.002820953 20 8 0.001514139 -0.004491324 0.001070097 21 8 0.003178122 -0.001227123 -0.003032175 22 8 0.000252197 -0.001585571 -0.000033068 23 1 0.000289530 0.000444877 0.000153490 24 1 0.000288065 -0.000149461 0.000381135 ------------------------------------------------------------------- Cartesian Forces: Max 0.008170956 RMS 0.002415773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005969076 RMS 0.000992974 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -2.40D-03 DEPred=-3.18D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.2000D+00 1.6325D+00 Trust test= 7.53D-01 RLast= 5.44D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00408 0.00557 0.00665 0.00770 Eigenvalues --- 0.01166 0.01389 0.01545 0.01646 0.02018 Eigenvalues --- 0.02491 0.02718 0.03331 0.03427 0.04031 Eigenvalues --- 0.04396 0.05023 0.05275 0.05615 0.05994 Eigenvalues --- 0.07201 0.07638 0.08046 0.08188 0.09334 Eigenvalues --- 0.09507 0.10422 0.12242 0.14807 0.15975 Eigenvalues --- 0.16009 0.16471 0.18185 0.19031 0.20002 Eigenvalues --- 0.20545 0.22201 0.24138 0.24359 0.24805 Eigenvalues --- 0.25020 0.25171 0.28121 0.28575 0.28874 Eigenvalues --- 0.29571 0.29779 0.30817 0.31881 0.31895 Eigenvalues --- 0.31923 0.31947 0.31990 0.32006 0.32050 Eigenvalues --- 0.33294 0.33372 0.34620 0.43530 0.45096 Eigenvalues --- 0.50683 0.51562 0.56755 0.94289 0.96017 Eigenvalues --- 1.01446 RFO step: Lambda=-1.17896043D-03 EMin= 2.38190552D-03 Quartic linear search produced a step of -0.11607. Iteration 1 RMS(Cart)= 0.02230389 RMS(Int)= 0.00113641 Iteration 2 RMS(Cart)= 0.00090807 RMS(Int)= 0.00076373 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00076373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85284 0.00009 0.00046 -0.00115 -0.00065 2.85219 R2 2.90214 0.00059 0.00055 0.00026 0.00082 2.90296 R3 2.06865 -0.00049 -0.00040 0.00060 0.00020 2.06885 R4 2.08168 -0.00025 -0.00031 0.00077 0.00046 2.08213 R5 2.85917 -0.00129 -0.00428 0.00568 0.00145 2.86062 R6 2.30069 -0.00020 0.00094 -0.00311 -0.00217 2.29851 R7 2.79173 -0.00020 0.00366 -0.01273 -0.00900 2.78273 R8 2.60527 0.00094 0.00035 -0.00259 -0.00276 2.60251 R9 2.78480 -0.00148 0.00244 -0.01024 -0.00718 2.77761 R10 2.07149 0.00012 -0.00061 0.00330 0.00268 2.07417 R11 3.10104 0.00359 -0.01001 0.03850 0.02849 3.12953 R12 2.58027 0.00597 0.00599 -0.01094 -0.00441 2.57585 R13 2.05367 0.00032 0.00000 0.00074 0.00074 2.05442 R14 2.66992 -0.00218 -0.00035 -0.00613 -0.00657 2.66335 R15 2.04989 0.00023 0.00020 0.00016 0.00035 2.05024 R16 2.69974 -0.00219 -0.00036 -0.00520 -0.00616 2.69358 R17 2.05752 -0.00009 -0.00001 0.00022 0.00021 2.05773 R18 2.85709 -0.00001 0.00006 0.00039 0.00042 2.85751 R19 2.90443 -0.00009 0.00014 -0.00050 -0.00041 2.90401 R20 2.07080 -0.00024 -0.00028 0.00098 0.00071 2.07151 R21 2.08101 -0.00042 -0.00028 0.00025 -0.00003 2.08098 R22 2.07426 -0.00031 -0.00025 0.00063 0.00038 2.07464 R23 2.06752 -0.00044 -0.00044 0.00100 0.00057 2.06809 R24 2.28674 -0.00427 0.00035 -0.00432 -0.00396 2.28277 R25 2.28332 -0.00379 0.00060 -0.00420 -0.00360 2.27972 A1 1.96054 0.00016 0.00007 0.00043 0.00051 1.96105 A2 1.88509 -0.00002 -0.00094 0.00494 0.00400 1.88910 A3 1.86760 -0.00026 0.00010 -0.00374 -0.00366 1.86394 A4 1.95942 -0.00004 0.00034 -0.00012 0.00019 1.95961 A5 1.92831 0.00009 -0.00009 -0.00089 -0.00096 1.92735 A6 1.85758 0.00005 0.00052 -0.00076 -0.00024 1.85734 A7 2.04553 -0.00016 0.00124 -0.00365 -0.00242 2.04311 A8 2.18175 0.00030 -0.00134 0.00474 0.00328 2.18503 A9 2.05515 -0.00011 0.00019 -0.00027 -0.00020 2.05495 A10 2.03421 -0.00032 -0.00069 0.00333 0.00255 2.03675 A11 2.13020 0.00034 -0.00002 0.00138 0.00132 2.13151 A12 2.11869 -0.00002 0.00065 -0.00462 -0.00382 2.11487 A13 2.04640 0.00013 -0.00177 0.00721 0.00625 2.05264 A14 1.92447 0.00068 0.00230 -0.00514 -0.00317 1.92130 A15 1.94494 -0.00056 -0.00279 0.01149 0.00832 1.95326 A16 1.97710 -0.00106 -0.00184 -0.01313 -0.01523 1.96187 A17 1.80514 0.00112 0.00061 0.01145 0.01161 1.81675 A18 1.73678 -0.00040 0.00411 -0.01290 -0.00858 1.72821 A19 2.10755 -0.00102 -0.00083 -0.00210 -0.00586 2.10169 A20 2.05018 0.00054 0.00055 0.00351 -0.00166 2.04853 A21 2.12532 0.00051 -0.00006 0.00122 -0.00458 2.12074 A22 2.07963 0.00004 -0.00004 0.00182 0.00310 2.08273 A23 2.11461 -0.00019 -0.00046 -0.00329 -0.00416 2.11045 A24 2.08752 0.00018 0.00050 0.00177 0.00185 2.08938 A25 2.16051 0.00009 0.00031 0.00032 0.00060 2.16111 A26 2.06471 -0.00016 -0.00011 -0.00219 -0.00231 2.06240 A27 2.05796 0.00006 -0.00036 0.00195 0.00159 2.05955 A28 2.05110 0.00082 0.00083 -0.00061 -0.00029 2.05081 A29 2.11445 -0.00000 -0.00019 0.00135 0.00139 2.11584 A30 2.11745 -0.00082 -0.00062 -0.00068 -0.00099 2.11646 A31 1.95292 -0.00029 -0.00049 0.00043 -0.00015 1.95278 A32 1.91699 0.00010 0.00022 -0.00052 -0.00027 1.91672 A33 1.88469 0.00001 -0.00058 0.00199 0.00144 1.88613 A34 1.93111 0.00020 0.00130 -0.00301 -0.00168 1.92943 A35 1.92150 0.00003 -0.00063 0.00110 0.00050 1.92199 A36 1.85344 -0.00004 0.00015 0.00012 0.00025 1.85370 A37 1.94807 0.00013 -0.00073 0.00194 0.00117 1.94924 A38 1.91560 -0.00009 -0.00024 0.00086 0.00063 1.91623 A39 1.91575 0.00017 0.00061 -0.00008 0.00054 1.91630 A40 1.90943 -0.00008 -0.00001 -0.00152 -0.00152 1.90791 A41 1.91069 -0.00011 0.00008 0.00024 0.00034 1.91103 A42 1.86231 -0.00002 0.00034 -0.00161 -0.00128 1.86103 A43 2.03170 -0.00183 0.00122 -0.01255 -0.01130 2.02039 A44 1.98614 -0.00160 0.00084 -0.00957 -0.00871 1.97743 A45 2.26511 0.00341 -0.00204 0.02206 0.02004 2.28515 D1 0.49552 -0.00012 -0.00494 0.01350 0.00857 0.50410 D2 -2.68869 0.00057 -0.00040 0.03684 0.03650 -2.65220 D3 2.66586 -0.00008 -0.00513 0.01719 0.01206 2.67791 D4 -0.51836 0.00061 -0.00059 0.04053 0.03998 -0.47838 D5 -1.62357 -0.00015 -0.00494 0.01684 0.01189 -1.61168 D6 1.47539 0.00054 -0.00040 0.04018 0.03981 1.51520 D7 -0.93587 0.00008 0.00165 -0.00259 -0.00093 -0.93680 D8 1.18410 -0.00000 0.00099 -0.00263 -0.00165 1.18245 D9 -3.05755 0.00002 0.00161 -0.00412 -0.00251 -3.06006 D10 -3.06447 0.00002 0.00257 -0.00928 -0.00670 -3.07117 D11 -0.94449 -0.00007 0.00191 -0.00933 -0.00742 -0.95191 D12 1.09704 -0.00004 0.00254 -0.01082 -0.00828 1.08876 D13 1.14811 -0.00008 0.00175 -0.00765 -0.00587 1.14224 D14 -3.01510 -0.00016 0.00110 -0.00769 -0.00659 -3.02169 D15 -0.97356 -0.00014 0.00172 -0.00918 -0.00745 -0.98102 D16 3.09978 0.00003 0.00353 -0.01231 -0.00876 3.09102 D17 -0.02780 -0.00009 0.00628 -0.01914 -0.01285 -0.04066 D18 -0.00236 -0.00062 -0.00066 -0.03405 -0.03463 -0.03699 D19 -3.12994 -0.00074 0.00209 -0.04087 -0.03873 3.11451 D20 3.12067 -0.00057 -0.00500 -0.03938 -0.04436 3.07631 D21 0.82368 0.00017 -0.00293 -0.02167 -0.02470 0.79898 D22 -1.08785 0.00057 -0.00760 -0.00949 -0.01707 -1.10492 D23 -0.03483 -0.00045 -0.00774 -0.03256 -0.04026 -0.07510 D24 -2.33182 0.00029 -0.00568 -0.01484 -0.02061 -2.35243 D25 2.03984 0.00070 -0.01035 -0.00267 -0.01298 2.02686 D26 -3.11815 0.00004 -0.00696 0.00736 0.00038 -3.11777 D27 0.00342 0.00014 -0.00329 0.01106 0.00776 0.01118 D28 0.03812 -0.00008 -0.00405 0.00014 -0.00395 0.03418 D29 -3.12350 0.00002 -0.00038 0.00384 0.00343 -3.12006 D30 -0.01995 0.00111 0.02069 0.06263 0.08324 0.06328 D31 3.13882 -0.00040 0.00907 -0.10803 -0.09881 3.04001 D32 2.25277 0.00116 0.02051 0.04846 0.06900 2.32177 D33 -0.87164 -0.00034 0.00890 -0.12219 -0.11304 -0.98468 D34 -2.16786 0.00088 0.02485 0.03458 0.05930 -2.10856 D35 0.99091 -0.00062 0.01323 -0.13607 -0.12274 0.86817 D36 -0.38114 -0.00034 0.01126 0.04666 0.05750 -0.32363 D37 2.78165 0.00084 0.00759 0.04882 0.05599 2.83763 D38 1.83248 0.00023 0.00790 0.06998 0.07832 1.91081 D39 -1.28792 0.00141 0.00423 0.07214 0.07680 -1.21111 D40 -2.41093 -0.00070 0.00761 0.05487 0.06246 -2.34846 D41 0.75186 0.00048 0.00394 0.05702 0.06095 0.81280 D42 0.06741 -0.00105 -0.02128 -0.05845 -0.07937 -0.01197 D43 -3.13173 -0.00050 -0.00779 -0.05234 -0.05982 3.09164 D44 -3.09212 0.00051 -0.00918 0.11968 0.11035 -2.98177 D45 -0.00807 0.00106 0.00431 0.12579 0.12991 0.12184 D46 -0.06593 0.00043 0.00883 0.02434 0.03319 -0.03274 D47 3.07940 0.00056 0.01512 -0.00274 0.01236 3.09175 D48 3.13229 -0.00010 -0.00448 0.01849 0.01408 -3.13681 D49 -0.00557 0.00003 0.00181 -0.00859 -0.00676 -0.01232 D50 0.01178 0.00019 0.00413 0.00536 0.00943 0.02121 D51 -3.10975 0.00008 0.00047 0.00163 0.00202 -3.10773 D52 -3.13354 0.00006 -0.00213 0.03234 0.03022 -3.10331 D53 0.02812 -0.00005 -0.00580 0.02861 0.02281 0.05094 D54 -0.44661 -0.00000 -0.00080 0.00205 0.00126 -0.44536 D55 -2.59847 -0.00013 -0.00229 0.00600 0.00370 -2.59476 D56 1.67073 -0.00014 -0.00227 0.00503 0.00274 1.67348 D57 2.67419 0.00011 0.00299 0.00589 0.00892 2.68311 D58 0.52233 -0.00001 0.00151 0.00983 0.01137 0.53370 D59 -1.49165 -0.00002 0.00153 0.00887 0.01041 -1.48124 D60 0.90556 -0.00027 0.00136 -0.00653 -0.00520 0.90036 D61 -1.21798 -0.00018 0.00214 -0.00786 -0.00572 -1.22371 D62 3.03017 -0.00005 0.00170 -0.00519 -0.00351 3.02666 D63 3.04942 -0.00020 0.00224 -0.00908 -0.00686 3.04256 D64 0.92587 -0.00011 0.00302 -0.01040 -0.00738 0.91849 D65 -1.10916 0.00002 0.00258 -0.00773 -0.00516 -1.11433 D66 -1.19039 -0.00011 0.00282 -0.01008 -0.00726 -1.19765 D67 2.96925 -0.00002 0.00361 -0.01141 -0.00778 2.96147 D68 0.93421 0.00011 0.00316 -0.00874 -0.00556 0.92865 Item Value Threshold Converged? Maximum Force 0.005969 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.146691 0.001800 NO RMS Displacement 0.022384 0.001200 NO Predicted change in Energy=-7.074219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050720 0.045509 0.006455 2 6 0 -0.097937 -0.053821 1.511758 3 6 0 1.227261 -0.060539 2.243411 4 6 0 1.170606 -0.091268 3.714555 5 6 0 2.443666 -0.183250 4.443467 6 6 0 3.628066 -0.163019 3.769092 7 6 0 3.620381 -0.067560 2.362965 8 6 0 2.431990 -0.027591 1.576939 9 6 0 2.491321 0.031809 0.067143 10 6 0 1.231425 -0.564851 -0.579558 11 1 0 1.227129 -1.652535 -0.430553 12 1 0 1.261339 -0.396944 -1.660572 13 1 0 3.389149 -0.485742 -0.290198 14 1 0 2.606007 1.086256 -0.228916 15 1 0 4.577130 -0.005209 1.846767 16 1 0 4.573156 -0.183992 4.301497 17 1 0 2.405608 -0.108011 5.527344 18 1 0 0.442357 -0.841701 4.048081 19 7 0 0.448498 1.264382 4.333715 20 8 0 0.389321 2.214085 3.589535 21 8 0 0.086927 1.132481 5.477050 22 8 0 -1.113248 -0.113840 2.178826 23 1 0 -0.954814 -0.422419 -0.396310 24 1 0 -0.116244 1.116441 -0.244167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509315 0.000000 3 C 2.578459 1.513773 0.000000 4 C 3.906450 2.542227 1.472555 0.000000 5 C 5.095229 3.882191 2.516931 1.469848 0.000000 6 C 5.266345 4.357818 2.846414 2.459112 1.363082 7 C 4.363818 3.814529 2.396116 2.797992 2.393017 8 C 2.938641 2.530902 1.377186 2.482850 2.870774 9 C 2.542803 2.966227 2.518436 3.881115 4.381863 10 C 1.536179 2.530209 2.867665 4.320577 5.181305 11 H 2.169615 2.843283 3.111999 4.429749 5.234007 12 H 2.167082 3.468291 3.918599 5.384577 6.221161 13 H 3.493269 3.948844 3.357638 4.595170 4.836633 14 H 2.862998 3.411896 3.054256 4.358659 4.844498 15 H 4.980594 4.687307 3.373724 3.885929 3.365444 16 H 6.315084 5.442307 3.930137 3.454048 2.134218 17 H 6.044612 4.732399 3.489265 2.193562 1.087152 18 H 4.167134 2.710278 2.117338 1.097604 2.143623 19 N 4.523278 3.162228 2.594467 1.656075 2.467464 20 O 4.211273 3.114157 2.772743 2.437352 3.270588 21 O 5.579235 4.143070 3.630438 2.403811 2.890270 22 O 2.423541 1.216322 2.342006 2.752265 4.217233 23 H 1.094788 2.123871 3.443913 4.639643 5.918640 24 H 1.101817 2.110242 3.062405 4.334284 5.496930 6 7 8 9 10 6 C 0.000000 7 C 1.409385 0.000000 8 C 2.500894 1.425380 0.000000 9 C 3.877444 2.560361 1.512129 0.000000 10 C 4.981578 3.822676 2.525962 1.536739 0.000000 11 H 5.061638 4.005440 2.849940 2.164001 1.097851 12 H 5.927679 4.675727 3.462416 2.163721 1.094385 13 H 4.079101 2.695852 2.147617 1.096196 2.178477 14 H 4.311538 3.012987 2.128861 1.101209 2.176828 15 H 2.149642 1.088906 2.162160 2.742085 4.170611 16 H 1.084938 2.163156 3.468757 4.723384 5.927641 17 H 2.142166 3.389779 3.951311 5.462663 6.235516 18 H 3.269126 3.679504 3.275355 4.561703 4.702586 19 N 3.530712 3.964690 3.633627 4.888353 5.300879 20 O 4.021483 4.141271 3.639800 4.646286 5.080646 21 O 4.139457 4.860342 4.696376 6.021601 6.393224 22 O 5.001142 4.737436 3.597001 4.180112 3.648230 23 H 6.198439 5.354618 3.939548 3.506702 2.198524 24 H 5.635878 4.707585 3.334476 2.841256 2.180698 11 12 13 14 15 11 H 0.000000 12 H 1.758018 0.000000 13 H 2.460780 2.532467 0.000000 14 H 3.072936 2.461230 1.757340 0.000000 15 H 4.372914 4.842454 2.491752 3.063508 0.000000 16 H 5.978697 6.823471 4.751483 5.099789 2.461235 17 H 6.266650 7.284159 5.912176 5.882258 4.274660 18 H 4.618602 5.784225 5.256515 5.166343 4.758345 19 N 5.640294 6.273133 5.752472 5.050166 4.984212 20 O 5.640370 5.928027 5.598245 4.557001 5.049777 21 O 6.629943 7.393513 6.839917 6.237464 5.885169 22 O 3.828029 4.523250 5.148395 4.590241 5.701093 23 H 2.505041 2.551536 4.345720 3.870861 5.983967 24 H 3.083281 2.488830 3.854463 2.722461 5.259074 16 17 18 19 20 16 H 0.000000 17 H 2.491332 0.000000 18 H 4.190501 2.565321 0.000000 19 N 4.371686 2.671796 2.125372 0.000000 20 O 4.874642 3.634920 3.090453 1.207991 0.000000 21 O 4.820921 2.630140 2.462859 1.206378 2.196366 22 O 6.070078 4.857464 2.538465 2.997014 3.109188 23 H 7.258422 6.817695 4.677660 5.214184 4.964354 24 H 6.659179 6.416335 4.750762 4.614956 4.019662 21 22 23 24 21 O 0.000000 22 O 3.724516 0.000000 23 H 6.164357 2.598394 0.000000 24 H 5.724845 2.894564 1.759101 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357223 -1.463340 0.071974 2 6 0 -0.913294 -1.352687 -0.353302 3 6 0 -0.272168 0.015745 -0.264633 4 6 0 1.154586 0.102088 -0.618663 5 6 0 1.776424 1.433917 -0.621011 6 6 0 1.063540 2.529104 -0.233254 7 6 0 -0.281957 2.374497 0.156748 8 6 0 -0.975540 1.129394 0.137479 9 6 0 -2.433523 1.037120 0.527739 10 6 0 -3.132251 -0.154861 -0.144961 11 1 0 -3.233759 0.043203 -1.220016 12 1 0 -4.147082 -0.254974 0.252247 13 1 0 -2.945118 1.973928 0.278125 14 1 0 -2.488312 0.939400 1.623235 15 1 0 -0.819613 3.253860 0.507977 16 1 0 1.527423 3.508816 -0.187793 17 1 0 2.849600 1.484185 -0.787338 18 1 0 1.346666 -0.450978 -1.547080 19 7 0 2.101728 -0.783325 0.411653 20 8 0 1.596406 -1.074969 1.469403 21 8 0 3.202585 -1.008852 -0.027207 22 8 0 -0.225333 -2.275868 -0.745582 23 1 0 -2.808023 -2.306117 -0.461944 24 1 0 -2.354710 -1.736393 1.139418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0505040 0.6703724 0.4625948 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 895.4299095422 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.39D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 -0.000974 -0.000481 0.004275 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.097401979 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0092 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 -0.001010109 0.000726989 -0.000478202 2 6 0.002160346 -0.000839838 0.000559259 3 6 -0.002709176 0.001526634 -0.001061434 4 6 0.000935530 -0.006379476 0.000192835 5 6 -0.008327327 0.010450468 0.004719929 6 6 0.008607728 -0.002349312 -0.004564216 7 6 0.000855192 0.001034261 -0.000515788 8 6 0.001724634 -0.000953777 -0.000630795 9 6 0.000899881 -0.000360956 -0.000689142 10 6 0.000154302 -0.000268665 -0.000583661 11 1 -0.000077969 0.000425408 0.000005333 12 1 -0.000030312 -0.000095974 0.000618439 13 1 -0.000271242 0.000369203 0.000288424 14 1 -0.000085638 -0.000382390 0.000226996 15 1 -0.000152503 -0.000395368 -0.000069336 16 1 0.000277451 -0.000318193 -0.000131422 17 1 -0.000155096 -0.004392942 0.000305166 18 1 -0.001060722 0.001093815 0.000156739 19 7 -0.002140981 0.002736110 0.000103964 20 8 -0.000322893 -0.002784443 0.003227171 21 8 0.001260818 0.001398273 -0.002734887 22 8 -0.001297185 -0.000379919 0.000585885 23 1 0.000384435 0.000364143 0.000563060 24 1 0.000380834 -0.000224051 -0.000094316 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450468 RMS 0.002463391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010015616 RMS 0.001138481 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 1.31D-05 DEPred=-7.07D-04 R=-1.85D-02 Trust test=-1.85D-02 RLast= 3.71D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00519 0.00663 0.00738 0.01087 Eigenvalues --- 0.01129 0.01528 0.01587 0.01874 0.02303 Eigenvalues --- 0.02493 0.02716 0.03326 0.03447 0.04115 Eigenvalues --- 0.04376 0.04992 0.05151 0.05617 0.05982 Eigenvalues --- 0.07232 0.07356 0.08053 0.08202 0.09325 Eigenvalues --- 0.09507 0.10439 0.12244 0.14696 0.15706 Eigenvalues --- 0.15963 0.16274 0.17698 0.19028 0.20012 Eigenvalues --- 0.20548 0.22218 0.24059 0.24358 0.24803 Eigenvalues --- 0.24930 0.25056 0.27690 0.28579 0.28853 Eigenvalues --- 0.29623 0.29784 0.30818 0.31880 0.31892 Eigenvalues --- 0.31923 0.31954 0.31992 0.32007 0.32039 Eigenvalues --- 0.33295 0.33382 0.34626 0.40956 0.45561 Eigenvalues --- 0.50336 0.51417 0.56655 0.92900 0.94516 Eigenvalues --- 1.01429 RFO step: Lambda=-9.49456694D-04 EMin= 2.07610944D-03 Quartic linear search produced a step of -0.50366. Iteration 1 RMS(Cart)= 0.03012523 RMS(Int)= 0.00126114 Iteration 2 RMS(Cart)= 0.00132334 RMS(Int)= 0.00006803 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00006801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85219 0.00022 0.00033 -0.00098 -0.00066 2.85154 R2 2.90296 0.00045 -0.00041 0.00175 0.00131 2.90427 R3 2.06885 -0.00068 -0.00010 -0.00205 -0.00215 2.06670 R4 2.08213 -0.00022 -0.00023 -0.00069 -0.00091 2.08122 R5 2.86062 -0.00135 -0.00073 0.00509 0.00437 2.86499 R6 2.29851 0.00142 0.00109 -0.00086 0.00023 2.29875 R7 2.78273 0.00118 0.00453 -0.00610 -0.00158 2.78115 R8 2.60251 0.00286 0.00139 0.00390 0.00526 2.60777 R9 2.77761 0.00018 0.00362 -0.01161 -0.00796 2.76965 R10 2.07417 0.00000 -0.00135 0.00147 0.00012 2.07429 R11 3.12953 0.00185 -0.01435 0.03772 0.02337 3.15290 R12 2.57585 0.01002 0.00222 0.02793 0.03019 2.60604 R13 2.05442 0.00001 -0.00037 0.00097 0.00060 2.05502 R14 2.66335 0.00014 0.00331 -0.00344 -0.00012 2.66323 R15 2.05024 0.00018 -0.00018 0.00043 0.00026 2.05049 R16 2.69358 0.00038 0.00310 -0.00282 0.00025 2.69383 R17 2.05773 -0.00012 -0.00011 -0.00051 -0.00061 2.05712 R18 2.85751 -0.00002 -0.00021 0.00101 0.00081 2.85832 R19 2.90401 0.00009 0.00021 0.00035 0.00056 2.90457 R20 2.07151 -0.00049 -0.00036 -0.00114 -0.00150 2.07001 R21 2.08098 -0.00044 0.00001 -0.00164 -0.00163 2.07936 R22 2.07464 -0.00042 -0.00019 -0.00131 -0.00150 2.07314 R23 2.06809 -0.00063 -0.00029 -0.00172 -0.00201 2.06608 R24 2.28277 -0.00416 0.00200 -0.00761 -0.00561 2.27716 R25 2.27972 -0.00312 0.00181 -0.00689 -0.00508 2.27465 A1 1.96105 0.00006 -0.00026 -0.00002 -0.00031 1.96074 A2 1.88910 -0.00035 -0.00202 0.00155 -0.00045 1.88864 A3 1.86394 0.00025 0.00184 -0.00330 -0.00145 1.86249 A4 1.95961 0.00015 -0.00010 0.00278 0.00271 1.96232 A5 1.92735 -0.00019 0.00048 -0.00130 -0.00082 1.92653 A6 1.85734 0.00008 0.00012 0.00003 0.00015 1.85749 A7 2.04311 0.00002 0.00122 -0.00522 -0.00401 2.03910 A8 2.18503 -0.00025 -0.00165 0.00350 0.00185 2.18688 A9 2.05495 0.00023 0.00010 0.00214 0.00224 2.05719 A10 2.03675 -0.00082 -0.00128 -0.00055 -0.00190 2.03486 A11 2.13151 0.00015 -0.00066 0.00236 0.00165 2.13317 A12 2.11487 0.00066 0.00192 -0.00169 0.00029 2.11516 A13 2.05264 -0.00046 -0.00315 0.00696 0.00399 2.05664 A14 1.92130 0.00026 0.00159 0.00436 0.00589 1.92719 A15 1.95326 0.00016 -0.00419 0.00524 0.00108 1.95434 A16 1.96187 0.00070 0.00767 -0.00704 0.00057 1.96244 A17 1.81675 -0.00001 -0.00585 0.00706 0.00117 1.81791 A18 1.72821 -0.00071 0.00432 -0.02097 -0.01665 1.71155 A19 2.10169 -0.00028 0.00295 -0.00583 -0.00235 2.09934 A20 2.04853 0.00036 0.00083 0.00428 0.00532 2.05385 A21 2.12074 0.00030 0.00231 0.00588 0.00840 2.12914 A22 2.08273 -0.00068 -0.00156 -0.00170 -0.00308 2.07965 A23 2.11045 0.00057 0.00209 0.00065 0.00263 2.11309 A24 2.08938 0.00011 -0.00093 0.00191 0.00087 2.09025 A25 2.16111 -0.00033 -0.00030 -0.00093 -0.00110 2.16001 A26 2.06240 0.00028 0.00116 -0.00054 0.00059 2.06299 A27 2.05955 0.00006 -0.00080 0.00142 0.00059 2.06014 A28 2.05081 0.00113 0.00015 0.00327 0.00347 2.05428 A29 2.11584 -0.00039 -0.00070 0.00080 0.00008 2.11592 A30 2.11646 -0.00074 0.00050 -0.00401 -0.00355 2.11292 A31 1.95278 -0.00008 0.00007 0.00120 0.00126 1.95403 A32 1.91672 -0.00004 0.00013 -0.00095 -0.00080 1.91592 A33 1.88613 -0.00009 -0.00072 -0.00097 -0.00170 1.88443 A34 1.92943 0.00030 0.00085 0.00227 0.00310 1.93253 A35 1.92199 -0.00007 -0.00025 -0.00108 -0.00130 1.92069 A36 1.85370 -0.00003 -0.00013 -0.00065 -0.00078 1.85292 A37 1.94924 0.00027 -0.00059 0.00317 0.00257 1.95180 A38 1.91623 -0.00019 -0.00032 0.00009 -0.00023 1.91600 A39 1.91630 -0.00003 -0.00027 0.00061 0.00035 1.91665 A40 1.90791 0.00001 0.00077 -0.00151 -0.00074 1.90717 A41 1.91103 -0.00013 -0.00017 -0.00047 -0.00064 1.91039 A42 1.86103 0.00006 0.00064 -0.00215 -0.00151 1.85952 A43 2.02039 0.00081 0.00569 -0.00704 -0.00137 2.01903 A44 1.97743 0.00059 0.00438 -0.00585 -0.00148 1.97595 A45 2.28515 -0.00141 -0.01009 0.01268 0.00257 2.28772 D1 0.50410 0.00032 -0.00432 0.02018 0.01586 0.51996 D2 -2.65220 0.00013 -0.01838 0.05525 0.03684 -2.61536 D3 2.67791 0.00030 -0.00607 0.02486 0.01878 2.69670 D4 -0.47838 0.00011 -0.02014 0.05992 0.03976 -0.43862 D5 -1.61168 0.00035 -0.00599 0.02400 0.01802 -1.59367 D6 1.51520 0.00016 -0.02005 0.05906 0.03900 1.55420 D7 -0.93680 -0.00025 0.00047 -0.00641 -0.00594 -0.94274 D8 1.18245 -0.00018 0.00083 -0.00615 -0.00532 1.17713 D9 -3.06006 -0.00024 0.00127 -0.00835 -0.00709 -3.06715 D10 -3.07117 0.00005 0.00337 -0.01051 -0.00713 -3.07830 D11 -0.95191 0.00012 0.00374 -0.01025 -0.00652 -0.95843 D12 1.08876 0.00006 0.00417 -0.01245 -0.00828 1.08048 D13 1.14224 -0.00002 0.00296 -0.01148 -0.00853 1.13371 D14 -3.02169 0.00005 0.00332 -0.01122 -0.00791 -3.02960 D15 -0.98102 -0.00001 0.00375 -0.01342 -0.00967 -0.99069 D16 3.09102 -0.00017 0.00441 -0.00838 -0.00400 3.08702 D17 -0.04066 -0.00040 0.00647 -0.02159 -0.01513 -0.05578 D18 -0.03699 0.00001 0.01744 -0.04078 -0.02337 -0.06036 D19 3.11451 -0.00022 0.01950 -0.05398 -0.03450 3.08002 D20 3.07631 0.00048 0.02234 -0.00841 0.01407 3.09038 D21 0.79898 -0.00038 0.01244 -0.00893 0.00353 0.80250 D22 -1.10492 0.00025 0.00860 0.01105 0.01970 -1.08522 D23 -0.07510 0.00071 0.02028 0.00469 0.02508 -0.05001 D24 -2.35243 -0.00015 0.01038 0.00416 0.01454 -2.33789 D25 2.02686 0.00047 0.00654 0.02415 0.03071 2.05757 D26 -3.11777 0.00016 -0.00019 0.00027 0.00015 -3.11762 D27 0.01118 0.00009 -0.00391 0.00449 0.00061 0.01178 D28 0.03418 -0.00007 0.00199 -0.01352 -0.01147 0.02271 D29 -3.12006 -0.00015 -0.00173 -0.00931 -0.01101 -3.13107 D30 0.06328 -0.00128 -0.04192 0.01318 -0.02873 0.03455 D31 3.04001 0.00135 0.04977 0.04273 0.09240 3.13242 D32 2.32177 -0.00062 -0.03475 0.01920 -0.01548 2.30629 D33 -0.98468 0.00200 0.05694 0.04875 0.10566 -0.87902 D34 -2.10856 -0.00117 -0.02987 -0.00398 -0.03376 -2.14233 D35 0.86817 0.00145 0.06182 0.02557 0.08738 0.95554 D36 -0.32363 0.00022 -0.02896 0.10968 0.08072 -0.24291 D37 2.83763 0.00064 -0.02820 0.11919 0.09099 2.92862 D38 1.91081 -0.00026 -0.03945 0.12669 0.08724 1.99804 D39 -1.21111 0.00016 -0.03868 0.13619 0.09750 -1.11361 D40 -2.34846 0.00024 -0.03146 0.11377 0.08231 -2.26615 D41 0.81280 0.00066 -0.03070 0.12327 0.09258 0.90538 D42 -0.01197 0.00113 0.03998 -0.02114 0.01875 0.00679 D43 3.09164 0.00127 0.03013 0.00531 0.03538 3.12703 D44 -2.98177 -0.00161 -0.05558 -0.05172 -0.10738 -3.08915 D45 0.12184 -0.00147 -0.06543 -0.02527 -0.09075 0.03109 D46 -0.03274 -0.00047 -0.01672 0.01261 -0.00421 -0.03695 D47 3.09175 -0.00002 -0.00622 0.00968 0.00342 3.09517 D48 -3.13681 -0.00061 -0.00709 -0.01349 -0.02066 3.12571 D49 -0.01232 -0.00017 0.00340 -0.01642 -0.01303 -0.02536 D50 0.02121 -0.00004 -0.00475 0.00525 0.00053 0.02174 D51 -3.10773 0.00003 -0.00102 0.00099 0.00005 -3.10768 D52 -3.10331 -0.00049 -0.01522 0.00819 -0.00709 -3.11040 D53 0.05094 -0.00042 -0.01149 0.00393 -0.00757 0.04337 D54 -0.44536 0.00026 -0.00063 0.01237 0.01173 -0.43363 D55 -2.59476 -0.00004 -0.00187 0.00931 0.00746 -2.58730 D56 1.67348 0.00007 -0.00138 0.01113 0.00975 1.68323 D57 2.68311 0.00019 -0.00449 0.01681 0.01225 2.69536 D58 0.53370 -0.00011 -0.00573 0.01375 0.00798 0.54169 D59 -1.48124 0.00000 -0.00524 0.01556 0.01028 -1.47096 D60 0.90036 -0.00017 0.00262 -0.01150 -0.00890 0.89147 D61 -1.22371 -0.00011 0.00288 -0.01267 -0.00979 -1.23350 D62 3.02666 -0.00012 0.00177 -0.00895 -0.00719 3.01947 D63 3.04256 -0.00006 0.00345 -0.01025 -0.00681 3.03575 D64 0.91849 -0.00001 0.00372 -0.01142 -0.00770 0.91079 D65 -1.11433 -0.00001 0.00260 -0.00770 -0.00510 -1.11943 D66 -1.19765 0.00004 0.00365 -0.01033 -0.00669 -1.20434 D67 2.96147 0.00010 0.00392 -0.01150 -0.00759 2.95388 D68 0.92865 0.00009 0.00280 -0.00778 -0.00499 0.92366 Item Value Threshold Converged? Maximum Force 0.010016 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.243198 0.001800 NO RMS Displacement 0.030025 0.001200 NO Predicted change in Energy=-8.479382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046115 0.059177 0.007989 2 6 0 -0.096767 -0.046200 1.512422 3 6 0 1.231537 -0.050156 2.243251 4 6 0 1.174342 -0.081413 3.713528 5 6 0 2.441623 -0.152291 4.446373 6 6 0 3.640409 -0.146646 3.764695 7 6 0 3.629877 -0.063630 2.357861 8 6 0 2.438892 -0.027289 1.575351 9 6 0 2.498760 0.018441 0.064673 10 6 0 1.230271 -0.564225 -0.578684 11 1 0 1.215042 -1.650985 -0.429502 12 1 0 1.260852 -0.398694 -1.658971 13 1 0 3.390431 -0.511746 -0.287090 14 1 0 2.627207 1.068415 -0.238353 15 1 0 4.585218 -0.015901 1.838192 16 1 0 4.586325 -0.185105 4.294931 17 1 0 2.396729 -0.166428 5.532821 18 1 0 0.451489 -0.834602 4.052741 19 7 0 0.416862 1.267784 4.337698 20 8 0 0.260627 2.181851 3.568187 21 8 0 0.148537 1.163161 5.506426 22 8 0 -1.111763 -0.133665 2.177156 23 1 0 -0.955726 -0.393103 -0.397137 24 1 0 -0.096284 1.131918 -0.236232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508969 0.000000 3 C 2.576964 1.516087 0.000000 4 C 3.903883 2.542013 1.471721 0.000000 5 C 5.092426 3.881076 2.515648 1.465635 0.000000 6 C 5.267414 4.364551 2.850748 2.467460 1.379059 7 C 4.364619 3.821381 2.401115 2.804960 2.404515 8 C 2.939279 2.536511 1.379971 2.484717 2.873743 9 C 2.545832 2.972695 2.521262 3.883066 4.385398 10 C 1.536872 2.530237 2.868377 4.319644 5.185389 11 H 2.169463 2.840290 3.115531 4.430566 5.246403 12 H 2.167156 3.467724 3.917866 5.382555 6.223356 13 H 3.496122 3.951648 3.358052 4.593603 4.840983 14 H 2.868082 3.424560 3.058995 4.364663 4.844710 15 H 4.980414 4.693402 3.378227 3.892974 3.378788 16 H 6.316410 5.449129 3.934743 3.462717 2.150293 17 H 6.045010 4.732398 3.491771 2.193464 1.087467 18 H 4.172106 2.715766 2.120869 1.097669 2.140357 19 N 4.519010 3.157935 2.605258 1.668441 2.475496 20 O 4.156301 3.052558 2.771277 2.445069 3.313031 21 O 5.611549 4.180287 3.646003 2.411581 2.848222 22 O 2.424475 1.216445 2.345719 2.754895 4.216188 23 H 1.093653 2.122396 3.445777 4.640248 5.921111 24 H 1.101333 2.108496 3.050942 4.322878 5.478773 6 7 8 9 10 6 C 0.000000 7 C 1.409320 0.000000 8 C 2.500223 1.425513 0.000000 9 C 3.875665 2.558296 1.512556 0.000000 10 C 4.984784 3.825180 2.527633 1.537033 0.000000 11 H 5.073138 4.015037 2.855457 2.163129 1.097058 12 H 5.928066 4.675413 3.462161 2.162722 1.093323 13 H 4.075874 2.693309 2.146814 1.095404 2.180383 14 H 4.304339 3.004530 2.127334 1.100349 2.175492 15 H 2.149691 1.088581 2.162389 2.738586 4.171045 16 H 1.085075 2.163744 3.468788 4.721699 5.929498 17 H 2.161805 3.407579 3.960140 5.472224 6.234530 18 H 3.274976 3.683636 3.277040 4.563299 4.704222 19 N 3.566539 4.001985 3.660107 4.914662 5.309303 20 O 4.108946 4.225982 3.687348 4.686598 5.067315 21 O 4.116113 4.851619 4.702792 6.037103 6.417365 22 O 5.010348 4.745599 3.602865 4.185881 3.642137 23 H 6.205323 5.359694 3.943090 3.509431 2.200187 24 H 5.621834 4.694990 3.324562 2.839829 2.180349 11 12 13 14 15 11 H 0.000000 12 H 1.755541 0.000000 13 H 2.459769 2.535733 0.000000 14 H 3.070161 2.457131 1.755503 0.000000 15 H 4.378815 4.840257 2.488012 3.053127 0.000000 16 H 5.986203 6.823000 4.746765 5.095107 2.462559 17 H 6.256964 7.284644 5.914225 5.906302 4.296793 18 H 4.619524 5.785217 5.251262 5.173849 4.760484 19 N 5.646459 6.280884 5.779057 5.085825 5.026984 20 O 5.619881 5.914630 5.649274 4.618462 5.150251 21 O 6.655231 7.417517 6.846898 6.257417 5.876245 22 O 3.809324 4.518342 5.146378 4.610811 5.708271 23 H 2.509093 2.550583 4.349168 3.872810 5.986738 24 H 3.082447 2.491742 3.855048 2.724232 5.247588 16 17 18 19 20 16 H 0.000000 17 H 2.515364 0.000000 18 H 4.192538 2.533979 0.000000 19 N 4.415557 2.721242 2.121892 0.000000 20 O 4.984206 3.733247 3.061079 1.205020 0.000000 21 O 4.793694 2.612062 2.489184 1.203690 2.192502 22 O 6.079130 4.855005 2.540254 2.994778 3.029857 23 H 7.264509 6.815771 4.687919 5.202038 4.881976 24 H 6.647768 6.417382 4.750006 4.604630 3.962745 21 22 23 24 21 O 0.000000 22 O 3.788688 0.000000 23 H 6.204306 2.592034 0.000000 24 H 5.747960 2.908151 1.757902 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344275 -1.472320 0.079335 2 6 0 -0.903358 -1.352908 -0.352506 3 6 0 -0.271532 0.021821 -0.255364 4 6 0 1.153504 0.118398 -0.610200 5 6 0 1.775563 1.445310 -0.589378 6 6 0 1.044442 2.550179 -0.206585 7 6 0 -0.303164 2.384535 0.171174 8 6 0 -0.985830 1.133438 0.142637 9 6 0 -2.446978 1.032896 0.520474 10 6 0 -3.131276 -0.171534 -0.145526 11 1 0 -3.233635 0.019226 -1.221011 12 1 0 -4.145091 -0.278725 0.249498 13 1 0 -2.961952 1.964042 0.260320 14 1 0 -2.509134 0.944083 1.615470 15 1 0 -0.853026 3.259802 0.512595 16 1 0 1.495758 3.536391 -0.173631 17 1 0 2.830781 1.512526 -0.843510 18 1 0 1.353298 -0.423408 -1.543691 19 7 0 2.112446 -0.797824 0.402057 20 8 0 1.582519 -1.188268 1.411416 21 8 0 3.239993 -0.925315 0.000494 22 8 0 -0.218115 -2.265112 -0.774483 23 1 0 -2.788215 -2.324323 -0.443242 24 1 0 -2.333663 -1.734179 1.149032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0477445 0.6700661 0.4595350 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.5569316625 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999975 -0.006911 0.000128 0.001464 Ang= -0.81 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.005958 0.000632 -0.002812 Ang= -0.76 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098097865 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636753 0.001667384 0.000047157 2 6 0.003305441 -0.002865165 0.000499495 3 6 -0.002033051 0.001999871 -0.001747636 4 6 0.000642033 -0.003594226 -0.000116856 5 6 0.004688288 0.000526614 -0.001897815 6 6 -0.003783390 -0.000908510 0.001263406 7 6 0.000086349 0.001462509 0.001665385 8 6 -0.000610755 -0.000924520 -0.000158997 9 6 -0.000303991 0.000094717 0.000149199 10 6 0.000349769 -0.000396777 -0.000106378 11 1 -0.000186580 -0.000086845 0.000179084 12 1 -0.000132186 0.000151733 -0.000064223 13 1 -0.000036262 -0.000086035 -0.000005196 14 1 0.000022432 0.000180508 -0.000008935 15 1 -0.000012157 -0.000515281 -0.000141763 16 1 -0.000282723 -0.000067243 0.000281899 17 1 0.000643729 0.000532069 -0.000519512 18 1 -0.000721157 0.000453236 -0.000033525 19 7 0.000828934 0.003199355 -0.001278176 20 8 -0.000773791 -0.000940181 0.001923422 21 8 -0.000916684 -0.000045484 -0.000010771 22 8 -0.000621185 0.000160249 0.000338676 23 1 0.000039479 -0.000143001 0.000166478 24 1 0.000444213 0.000145024 -0.000424420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688288 RMS 0.001280987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004810445 RMS 0.000637398 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 7 6 8 DE= -6.83D-04 DEPred=-8.48D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.0091D+00 1.3505D+00 Trust test= 8.05D-01 RLast= 4.50D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00538 0.00639 0.00659 0.01086 Eigenvalues --- 0.01288 0.01565 0.01581 0.01917 0.02119 Eigenvalues --- 0.02500 0.02833 0.03298 0.03417 0.04079 Eigenvalues --- 0.04390 0.04735 0.05047 0.05615 0.05976 Eigenvalues --- 0.07410 0.07702 0.08078 0.08240 0.09346 Eigenvalues --- 0.09548 0.10492 0.12260 0.14597 0.15817 Eigenvalues --- 0.16020 0.16038 0.17596 0.19026 0.20112 Eigenvalues --- 0.20548 0.22219 0.23965 0.24394 0.24806 Eigenvalues --- 0.25060 0.25679 0.28125 0.28590 0.28882 Eigenvalues --- 0.29754 0.30358 0.30857 0.31839 0.31888 Eigenvalues --- 0.31926 0.31950 0.31966 0.31998 0.32029 Eigenvalues --- 0.33296 0.33379 0.34655 0.41096 0.48760 Eigenvalues --- 0.51185 0.52122 0.57375 0.90723 0.94849 Eigenvalues --- 1.01592 RFO step: Lambda=-2.95595593D-04 EMin= 2.21935206D-03 Quartic linear search produced a step of -0.11030. Iteration 1 RMS(Cart)= 0.01556052 RMS(Int)= 0.00013763 Iteration 2 RMS(Cart)= 0.00018402 RMS(Int)= 0.00004322 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85154 0.00022 0.00014 -0.00082 -0.00072 2.85081 R2 2.90427 -0.00010 -0.00023 -0.00029 -0.00052 2.90375 R3 2.06670 -0.00004 0.00021 -0.00059 -0.00037 2.06633 R4 2.08122 0.00022 0.00005 0.00062 0.00067 2.08189 R5 2.86499 -0.00232 -0.00064 -0.00105 -0.00173 2.86326 R6 2.29875 0.00069 0.00021 -0.00067 -0.00045 2.29830 R7 2.78115 0.00059 0.00117 -0.00285 -0.00169 2.77946 R8 2.60777 -0.00069 -0.00028 0.00031 0.00005 2.60781 R9 2.76965 0.00110 0.00167 -0.00208 -0.00042 2.76923 R10 2.07429 0.00015 -0.00031 0.00172 0.00141 2.07571 R11 3.15290 0.00242 -0.00572 0.02968 0.02396 3.17686 R12 2.60604 -0.00481 -0.00284 -0.00350 -0.00634 2.59971 R13 2.05502 -0.00055 -0.00015 -0.00087 -0.00102 2.05400 R14 2.66323 -0.00095 0.00074 -0.00371 -0.00296 2.66027 R15 2.05049 -0.00011 -0.00007 0.00004 -0.00003 2.05047 R16 2.69383 0.00037 0.00065 -0.00171 -0.00104 2.69279 R17 2.05712 0.00003 0.00004 0.00001 0.00005 2.05717 R18 2.85832 -0.00007 -0.00014 0.00092 0.00083 2.85914 R19 2.90457 -0.00023 -0.00002 0.00008 0.00008 2.90466 R20 2.07001 0.00001 0.00009 -0.00011 -0.00003 2.06999 R21 2.07936 0.00018 0.00018 0.00004 0.00022 2.07958 R22 2.07314 0.00011 0.00012 0.00005 0.00018 2.07331 R23 2.06608 0.00008 0.00016 -0.00008 0.00008 2.06616 R24 2.27716 -0.00184 0.00106 -0.00567 -0.00462 2.27254 R25 2.27465 0.00020 0.00096 -0.00365 -0.00269 2.27195 A1 1.96074 -0.00049 -0.00002 -0.00534 -0.00555 1.95519 A2 1.88864 0.00004 -0.00039 -0.00014 -0.00045 1.88819 A3 1.86249 0.00055 0.00056 0.00459 0.00519 1.86768 A4 1.96232 -0.00001 -0.00032 0.00028 -0.00000 1.96231 A5 1.92653 -0.00012 0.00020 -0.00136 -0.00111 1.92542 A6 1.85749 0.00010 0.00001 0.00263 0.00261 1.86011 A7 2.03910 0.00049 0.00071 -0.00317 -0.00275 2.03635 A8 2.18688 -0.00032 -0.00057 0.00233 0.00183 2.18871 A9 2.05719 -0.00017 -0.00022 0.00094 0.00078 2.05797 A10 2.03486 0.00056 -0.00007 0.00245 0.00243 2.03729 A11 2.13317 0.00007 -0.00033 -0.00027 -0.00080 2.13237 A12 2.11516 -0.00063 0.00039 -0.00220 -0.00181 2.11335 A13 2.05664 -0.00039 -0.00113 0.00204 0.00088 2.05752 A14 1.92719 0.00008 -0.00030 0.00205 0.00174 1.92892 A15 1.95434 0.00021 -0.00104 0.00357 0.00257 1.95691 A16 1.96244 0.00053 0.00162 0.00418 0.00579 1.96822 A17 1.81791 0.00003 -0.00141 0.00183 0.00046 1.81837 A18 1.71155 -0.00047 0.00278 -0.01701 -0.01424 1.69732 A19 2.09934 0.00060 0.00091 -0.00068 0.00024 2.09958 A20 2.05385 0.00032 -0.00040 0.00333 0.00301 2.05686 A21 2.12914 -0.00092 -0.00042 -0.00281 -0.00315 2.12599 A22 2.07965 0.00040 -0.00000 0.00048 0.00047 2.08012 A23 2.11309 -0.00059 0.00017 -0.00226 -0.00206 2.11103 A24 2.09025 0.00019 -0.00030 0.00175 0.00148 2.09172 A25 2.16001 0.00028 0.00005 0.00026 0.00029 2.16030 A26 2.06299 -0.00003 0.00019 -0.00007 0.00011 2.06311 A27 2.06014 -0.00025 -0.00024 -0.00011 -0.00036 2.05978 A28 2.05428 -0.00026 -0.00035 0.00024 -0.00008 2.05420 A29 2.11592 0.00005 -0.00016 0.00138 0.00114 2.11706 A30 2.11292 0.00022 0.00050 -0.00163 -0.00107 2.11184 A31 1.95403 -0.00005 -0.00012 0.00280 0.00261 1.95665 A32 1.91592 0.00003 0.00012 -0.00004 0.00010 1.91602 A33 1.88443 -0.00000 0.00003 -0.00145 -0.00140 1.88303 A34 1.93253 -0.00000 -0.00016 -0.00040 -0.00054 1.93199 A35 1.92069 0.00001 0.00009 -0.00093 -0.00083 1.91986 A36 1.85292 0.00002 0.00006 -0.00017 -0.00012 1.85280 A37 1.95180 -0.00032 -0.00041 -0.00092 -0.00142 1.95038 A38 1.91600 -0.00004 -0.00004 -0.00108 -0.00110 1.91490 A39 1.91665 0.00000 -0.00010 -0.00035 -0.00042 1.91622 A40 1.90717 0.00016 0.00025 0.00123 0.00148 1.90865 A41 1.91039 0.00018 0.00003 0.00041 0.00049 1.91087 A42 1.85952 0.00003 0.00031 0.00081 0.00111 1.86063 A43 2.01903 0.00163 0.00140 0.00124 0.00262 2.02164 A44 1.97595 -0.00043 0.00112 -0.00552 -0.00441 1.97153 A45 2.28772 -0.00117 -0.00249 0.00457 0.00207 2.28979 D1 0.51996 0.00069 -0.00270 0.04471 0.04201 0.56197 D2 -2.61536 0.00001 -0.00809 0.02442 0.01631 -2.59904 D3 2.69670 0.00037 -0.00340 0.04131 0.03790 2.73460 D4 -0.43862 -0.00031 -0.00880 0.02101 0.01221 -0.42641 D5 -1.59367 0.00077 -0.00330 0.04656 0.04329 -1.55037 D6 1.55420 0.00009 -0.00869 0.02627 0.01760 1.57180 D7 -0.94274 -0.00017 0.00076 -0.01704 -0.01623 -0.95897 D8 1.17713 -0.00021 0.00077 -0.01684 -0.01605 1.16108 D9 -3.06715 -0.00019 0.00106 -0.01669 -0.01560 -3.08275 D10 -3.07830 0.00015 0.00153 -0.01307 -0.01150 -3.08980 D11 -0.95843 0.00012 0.00154 -0.01287 -0.01132 -0.96975 D12 1.08048 0.00014 0.00183 -0.01272 -0.01087 1.06961 D13 1.13371 0.00012 0.00159 -0.01565 -0.01405 1.11967 D14 -3.02960 0.00008 0.00160 -0.01545 -0.01387 -3.04347 D15 -0.99069 0.00010 0.00189 -0.01530 -0.01342 -1.00411 D16 3.08702 -0.00043 0.00141 -0.02628 -0.02483 3.06219 D17 -0.05578 -0.00062 0.00309 -0.04719 -0.04408 -0.09987 D18 -0.06036 0.00020 0.00640 -0.00753 -0.00113 -0.06149 D19 3.08002 0.00001 0.00808 -0.02845 -0.02038 3.05964 D20 3.09038 -0.00001 0.00334 -0.01193 -0.00859 3.08179 D21 0.80250 -0.00050 0.00234 -0.02217 -0.01983 0.78267 D22 -1.08522 -0.00010 -0.00029 -0.00477 -0.00506 -1.09029 D23 -0.05001 0.00017 0.00167 0.00875 0.01043 -0.03958 D24 -2.33789 -0.00032 0.00067 -0.00149 -0.00081 -2.33870 D25 2.05757 0.00009 -0.00196 0.01592 0.01396 2.07153 D26 -3.11762 0.00012 -0.00006 0.01756 0.01750 -3.10011 D27 0.01178 0.00018 -0.00092 0.01723 0.01630 0.02809 D28 0.02271 -0.00008 0.00170 -0.00430 -0.00257 0.02014 D29 -3.13107 -0.00001 0.00084 -0.00463 -0.00377 -3.13485 D30 0.03455 -0.00028 -0.00601 -0.01402 -0.02004 0.01451 D31 3.13242 -0.00026 0.00071 -0.01813 -0.01743 3.11499 D32 2.30629 0.00000 -0.00590 -0.00458 -0.01047 2.29582 D33 -0.87902 0.00002 0.00081 -0.00869 -0.00786 -0.88688 D34 -2.14233 -0.00032 -0.00282 -0.02159 -0.02440 -2.16672 D35 0.95554 -0.00031 0.00390 -0.02569 -0.02179 0.93376 D36 -0.24291 0.00046 -0.01525 0.03326 0.01804 -0.22488 D37 2.92862 -0.00051 -0.01621 0.02443 0.00824 2.93685 D38 1.99804 0.00013 -0.01826 0.03942 0.02113 2.01917 D39 -1.11361 -0.00084 -0.01923 0.03058 0.01133 -1.10228 D40 -2.26615 0.00054 -0.01597 0.03847 0.02251 -2.24364 D41 0.90538 -0.00043 -0.01693 0.02964 0.01271 0.91809 D42 0.00679 0.00034 0.00669 0.01483 0.02151 0.02829 D43 3.12703 0.00017 0.00269 0.01350 0.01619 -3.13997 D44 -3.08915 0.00029 -0.00033 0.01895 0.01863 -3.07052 D45 0.03109 0.00012 -0.00432 0.01762 0.01331 0.04440 D46 -0.03695 -0.00027 -0.00320 -0.01046 -0.01367 -0.05062 D47 3.09517 0.00010 -0.00174 -0.00057 -0.00233 3.09284 D48 3.12571 -0.00010 0.00073 -0.00909 -0.00837 3.11734 D49 -0.02536 0.00028 0.00218 0.00079 0.00298 -0.02238 D50 0.02174 0.00012 -0.00110 0.00499 0.00389 0.02562 D51 -3.10768 0.00006 -0.00023 0.00530 0.00507 -3.10262 D52 -3.11040 -0.00026 -0.00255 -0.00488 -0.00744 -3.11784 D53 0.04337 -0.00032 -0.00168 -0.00457 -0.00626 0.03711 D54 -0.43363 0.00003 -0.00143 0.01178 0.01036 -0.42327 D55 -2.58730 0.00004 -0.00123 0.01037 0.00915 -2.57815 D56 1.68323 0.00000 -0.00138 0.01140 0.01002 1.69325 D57 2.69536 0.00009 -0.00234 0.01145 0.00913 2.70449 D58 0.54169 0.00010 -0.00213 0.01005 0.00792 0.54961 D59 -1.47096 0.00006 -0.00228 0.01107 0.00878 -1.46218 D60 0.89147 -0.00003 0.00155 -0.01160 -0.01006 0.88141 D61 -1.23350 0.00012 0.00171 -0.01047 -0.00875 -1.24225 D62 3.01947 -0.00011 0.00118 -0.01237 -0.01120 3.00827 D63 3.03575 -0.00003 0.00151 -0.00995 -0.00846 3.02729 D64 0.91079 0.00012 0.00166 -0.00883 -0.00715 0.90364 D65 -1.11943 -0.00011 0.00113 -0.01073 -0.00960 -1.12903 D66 -1.20434 0.00000 0.00154 -0.01097 -0.00944 -1.21378 D67 2.95388 0.00015 0.00169 -0.00984 -0.00813 2.94575 D68 0.92366 -0.00008 0.00116 -0.01175 -0.01058 0.91308 Item Value Threshold Converged? Maximum Force 0.004810 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.087025 0.001800 NO RMS Displacement 0.015576 0.001200 NO Predicted change in Energy=-1.622582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041898 0.069140 0.010198 2 6 0 -0.093958 -0.067865 1.511647 3 6 0 1.232975 -0.048694 2.242830 4 6 0 1.178991 -0.078158 3.712369 5 6 0 2.447413 -0.137905 4.443784 6 6 0 3.642073 -0.147690 3.761687 7 6 0 3.630832 -0.064927 2.356412 8 6 0 2.440139 -0.029652 1.574414 9 6 0 2.501267 0.009397 0.063160 10 6 0 1.228182 -0.561000 -0.582215 11 1 0 1.203479 -1.648420 -0.438530 12 1 0 1.257960 -0.389023 -1.661561 13 1 0 3.387787 -0.530983 -0.286056 14 1 0 2.641179 1.057251 -0.242538 15 1 0 4.585998 -0.027316 1.835534 16 1 0 4.587382 -0.193242 4.292414 17 1 0 2.407863 -0.134110 5.529987 18 1 0 0.454295 -0.828636 4.056053 19 7 0 0.402110 1.272016 4.344547 20 8 0 0.214575 2.176877 3.574971 21 8 0 0.149266 1.162545 5.514816 22 8 0 -1.108051 -0.171973 2.174923 23 1 0 -0.955666 -0.365689 -0.404045 24 1 0 -0.075817 1.146724 -0.216473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508586 0.000000 3 C 2.573681 1.515173 0.000000 4 C 3.901069 2.542377 1.470825 0.000000 5 C 5.088833 3.880837 2.515355 1.465412 0.000000 6 C 5.262350 4.361992 2.849645 2.464557 1.375705 7 C 4.360234 3.819385 2.400600 2.801843 2.400610 8 C 2.935480 2.535163 1.379996 2.482680 2.871420 9 C 2.544418 2.973093 2.522479 3.882371 4.383430 10 C 1.536597 2.524974 2.871126 4.321922 5.189046 11 H 2.168486 2.825719 3.122449 4.438050 5.259849 12 H 2.166638 3.464113 3.919276 5.383494 6.225199 13 H 3.494374 3.945727 3.357243 4.590342 4.838409 14 H 2.870390 3.438608 3.063202 4.366743 4.840202 15 H 4.975799 4.691326 3.377738 3.890090 3.374721 16 H 6.311612 5.446405 3.933666 3.459310 2.146029 17 H 6.042410 4.733979 3.491856 2.194765 1.086930 18 H 4.173865 2.711707 2.121892 1.098417 2.144753 19 N 4.520027 3.172805 2.617600 1.681120 2.486160 20 O 4.149210 3.064533 2.786558 2.456452 3.331459 21 O 5.615417 4.195049 3.653412 2.418365 2.849519 22 O 2.425047 1.216206 2.345253 2.757372 4.217844 23 H 1.093456 2.121583 3.449143 4.645891 5.927417 24 H 1.101689 2.112334 3.031523 4.302404 5.452976 6 7 8 9 10 6 C 0.000000 7 C 1.407755 0.000000 8 C 2.498547 1.424961 0.000000 9 C 3.873656 2.557429 1.512994 0.000000 10 C 4.986700 3.828099 2.530261 1.537078 0.000000 11 H 5.083380 4.026313 2.863858 2.164326 1.097150 12 H 5.929069 4.677571 3.463847 2.163150 1.093367 13 H 4.073794 2.694238 2.147258 1.095390 2.180024 14 H 4.299708 2.998873 2.126756 1.100465 2.175011 15 H 2.148383 1.088610 2.161689 2.736560 4.171961 16 H 1.085060 2.163228 3.467699 4.720119 5.931398 17 H 2.156466 3.401767 3.957084 5.469508 6.239623 18 H 3.272960 3.682719 3.277268 4.564601 4.709995 19 N 3.585060 4.020541 3.677165 4.932641 5.321215 20 O 4.145626 4.263963 3.718082 4.718023 5.079917 21 O 4.121878 4.858344 4.711285 6.048323 6.427165 22 O 5.008201 4.743565 3.601461 4.185644 3.634712 23 H 6.208063 5.361580 3.944454 3.508469 2.199791 24 H 5.596782 4.671946 3.304720 2.830737 2.179565 11 12 13 14 15 11 H 0.000000 12 H 1.756376 0.000000 13 H 2.458275 2.539356 0.000000 14 H 3.070187 2.453289 1.755507 0.000000 15 H 4.386431 4.841110 2.488079 3.045816 0.000000 16 H 5.995846 6.824456 4.745049 5.090897 2.462477 17 H 6.274303 7.287361 5.911355 5.898799 4.290066 18 H 4.629751 5.790531 5.248608 5.178505 4.758549 19 N 5.661181 6.290061 5.797203 5.108905 5.048598 20 O 5.631964 5.923999 5.684128 4.659972 5.195522 21 O 6.667475 7.425427 6.856105 6.274380 5.885361 22 O 3.788562 4.512619 5.137885 4.627292 5.705989 23 H 2.511671 2.545982 4.348198 3.871451 5.986673 24 H 3.082003 2.495148 3.849168 2.718594 5.227009 16 17 18 19 20 16 H 0.000000 17 H 2.507067 0.000000 18 H 4.188317 2.543871 0.000000 19 N 4.434659 2.721306 2.121012 0.000000 20 O 5.025299 3.738083 3.053197 1.202577 0.000000 21 O 4.798885 2.604381 2.487134 1.202266 2.190008 22 O 6.076362 4.859994 2.531951 3.012135 3.037526 23 H 7.267176 6.824932 4.700509 5.203342 4.864841 24 H 6.623518 6.389914 4.736828 4.587703 3.939617 21 22 23 24 21 O 0.000000 22 O 3.810075 0.000000 23 H 6.212029 2.590719 0.000000 24 H 5.735729 2.919459 1.759748 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331289 -1.481642 0.096311 2 6 0 -0.901527 -1.350354 -0.366694 3 6 0 -0.272137 0.022959 -0.249955 4 6 0 1.151516 0.130395 -0.603504 5 6 0 1.766715 1.460083 -0.573640 6 6 0 1.025570 2.559611 -0.207162 7 6 0 -0.319232 2.385873 0.171118 8 6 0 -0.994163 1.131192 0.143601 9 6 0 -2.456574 1.024688 0.516644 10 6 0 -3.132973 -0.191504 -0.136021 11 1 0 -3.242168 -0.012463 -1.212942 12 1 0 -4.143380 -0.306080 0.265727 13 1 0 -2.976867 1.949385 0.244412 14 1 0 -2.521190 0.948197 1.612544 15 1 0 -0.877572 3.259706 0.502393 16 1 0 1.469866 3.549239 -0.182806 17 1 0 2.824866 1.535417 -0.810406 18 1 0 1.358938 -0.413182 -1.535180 19 7 0 2.125947 -0.797097 0.404665 20 8 0 1.598957 -1.218505 1.400099 21 8 0 3.253325 -0.902166 0.000408 22 8 0 -0.216444 -2.255352 -0.803497 23 1 0 -2.775070 -2.345004 -0.406987 24 1 0 -2.301183 -1.725153 1.170329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0453329 0.6681539 0.4580789 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.8894305848 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.001924 -0.000561 -0.002504 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098290728 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826754 0.000406427 -0.000146565 2 6 0.003150100 0.001192553 0.000695345 3 6 -0.001712579 -0.000252078 -0.001210972 4 6 0.000195038 -0.001912990 0.000612959 5 6 0.001131787 0.000077725 -0.000807018 6 6 -0.001071957 -0.000282698 0.000798120 7 6 0.000789703 0.000236750 0.000418029 8 6 -0.000691223 -0.000129675 -0.000568684 9 6 -0.000285506 0.000141803 0.000119452 10 6 0.000374921 -0.000375793 -0.000135032 11 1 -0.000056582 -0.000027297 0.000065112 12 1 0.000022494 0.000054246 -0.000043290 13 1 0.000030198 -0.000055582 0.000046957 14 1 0.000047092 0.000135110 -0.000007746 15 1 -0.000035776 -0.000254716 -0.000126075 16 1 -0.000104468 0.000321077 0.000098978 17 1 0.000176559 0.000139512 -0.000145991 18 1 -0.000169160 0.000504924 -0.000320113 19 7 0.001082969 0.001010298 -0.001500510 20 8 -0.000575809 0.000396502 0.000008638 21 8 -0.000785237 -0.000231819 0.001666588 22 8 -0.000960222 -0.000900145 0.000445691 23 1 -0.000016008 -0.000093273 -0.000047535 24 1 0.000290421 -0.000100860 0.000083662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150100 RMS 0.000728939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994735 RMS 0.000337571 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 DE= -1.93D-04 DEPred=-1.62D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.6971D+00 4.1884D-01 Trust test= 1.19D+00 RLast= 1.40D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00209 0.00492 0.00546 0.00657 0.01026 Eigenvalues --- 0.01309 0.01576 0.01787 0.01867 0.02288 Eigenvalues --- 0.02596 0.02810 0.03274 0.03567 0.03967 Eigenvalues --- 0.04396 0.04760 0.05062 0.05633 0.05989 Eigenvalues --- 0.07442 0.07636 0.08084 0.08223 0.09369 Eigenvalues --- 0.09449 0.10481 0.12268 0.14623 0.15682 Eigenvalues --- 0.15988 0.16039 0.17605 0.18965 0.19928 Eigenvalues --- 0.20475 0.22215 0.23840 0.24365 0.24786 Eigenvalues --- 0.24993 0.25429 0.28052 0.28579 0.28901 Eigenvalues --- 0.29350 0.29782 0.30788 0.31836 0.31888 Eigenvalues --- 0.31933 0.31959 0.31982 0.31998 0.32107 Eigenvalues --- 0.33296 0.33378 0.34623 0.40930 0.47405 Eigenvalues --- 0.51261 0.52046 0.57145 0.92974 0.96451 Eigenvalues --- 1.01925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.48575849D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81928 -0.81928 Iteration 1 RMS(Cart)= 0.01540317 RMS(Int)= 0.00020292 Iteration 2 RMS(Cart)= 0.00021306 RMS(Int)= 0.00005386 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85081 0.00021 -0.00059 0.00079 0.00014 2.85096 R2 2.90375 0.00030 -0.00043 0.00171 0.00129 2.90504 R3 2.06633 0.00007 -0.00031 0.00014 -0.00017 2.06616 R4 2.08189 -0.00012 0.00055 -0.00076 -0.00020 2.08169 R5 2.86326 -0.00199 -0.00141 -0.00332 -0.00477 2.85849 R6 2.29830 0.00112 -0.00037 0.00109 0.00072 2.29902 R7 2.77946 0.00025 -0.00139 -0.00019 -0.00159 2.77787 R8 2.60781 -0.00011 0.00004 0.00040 0.00044 2.60826 R9 2.76923 0.00012 -0.00034 -0.00202 -0.00237 2.76685 R10 2.07571 -0.00033 0.00116 -0.00136 -0.00020 2.07551 R11 3.17686 0.00114 0.01963 0.00619 0.02582 3.20267 R12 2.59971 -0.00126 -0.00519 0.00289 -0.00230 2.59741 R13 2.05400 -0.00015 -0.00083 0.00004 -0.00079 2.05321 R14 2.66027 0.00016 -0.00242 0.00054 -0.00187 2.65840 R15 2.05047 -0.00006 -0.00002 -0.00005 -0.00007 2.05040 R16 2.69279 0.00076 -0.00086 0.00114 0.00028 2.69307 R17 2.05717 0.00002 0.00004 0.00001 0.00006 2.05723 R18 2.85914 -0.00017 0.00068 -0.00077 -0.00005 2.85909 R19 2.90466 -0.00017 0.00007 -0.00029 -0.00020 2.90445 R20 2.06999 0.00004 -0.00002 0.00004 0.00002 2.07000 R21 2.07958 0.00014 0.00018 0.00024 0.00042 2.08000 R22 2.07331 0.00004 0.00014 -0.00007 0.00007 2.07339 R23 2.06616 0.00005 0.00007 -0.00001 0.00005 2.06622 R24 2.27254 0.00038 -0.00378 0.00025 -0.00353 2.26901 R25 2.27195 0.00181 -0.00221 0.00154 -0.00066 2.27129 A1 1.95519 -0.00028 -0.00455 -0.00014 -0.00491 1.95028 A2 1.88819 0.00019 -0.00037 0.00181 0.00153 1.88972 A3 1.86768 0.00005 0.00425 -0.00241 0.00187 1.86955 A4 1.96231 -0.00008 -0.00000 0.00003 0.00008 1.96240 A5 1.92542 0.00007 -0.00091 -0.00086 -0.00171 1.92371 A6 1.86011 0.00008 0.00214 0.00156 0.00367 1.86378 A7 2.03635 0.00035 -0.00225 0.00135 -0.00132 2.03503 A8 2.18871 -0.00031 0.00150 -0.00090 0.00057 2.18928 A9 2.05797 -0.00004 0.00064 0.00028 0.00089 2.05886 A10 2.03729 -0.00005 0.00199 -0.00081 0.00125 2.03854 A11 2.13237 0.00012 -0.00065 0.00044 -0.00044 2.13193 A12 2.11335 -0.00007 -0.00149 0.00051 -0.00099 2.11236 A13 2.05752 -0.00008 0.00072 -0.00011 0.00054 2.05806 A14 1.92892 -0.00007 0.00142 0.00043 0.00179 1.93071 A15 1.95691 -0.00010 0.00211 -0.00235 -0.00023 1.95668 A16 1.96822 0.00034 0.00474 0.00515 0.00985 1.97808 A17 1.81837 -0.00002 0.00038 -0.00138 -0.00097 1.81740 A18 1.69732 -0.00008 -0.01166 -0.00253 -0.01417 1.68314 A19 2.09958 0.00031 0.00020 0.00038 0.00053 2.10011 A20 2.05686 0.00002 0.00247 -0.00016 0.00233 2.05919 A21 2.12599 -0.00033 -0.00258 -0.00019 -0.00276 2.12323 A22 2.08012 0.00012 0.00039 0.00009 0.00042 2.08055 A23 2.11103 -0.00019 -0.00169 -0.00025 -0.00194 2.10909 A24 2.09172 0.00007 0.00121 0.00002 0.00122 2.09295 A25 2.16030 -0.00014 0.00023 -0.00113 -0.00094 2.15935 A26 2.06311 0.00019 0.00009 0.00125 0.00133 2.06444 A27 2.05978 -0.00005 -0.00030 -0.00011 -0.00041 2.05937 A28 2.05420 -0.00014 -0.00007 0.00039 0.00034 2.05454 A29 2.11706 0.00004 0.00094 -0.00028 0.00057 2.11763 A30 2.11184 0.00009 -0.00088 -0.00010 -0.00090 2.11094 A31 1.95665 -0.00010 0.00214 -0.00060 0.00145 1.95810 A32 1.91602 -0.00001 0.00008 -0.00119 -0.00108 1.91493 A33 1.88303 0.00002 -0.00115 0.00050 -0.00062 1.88241 A34 1.93199 0.00003 -0.00044 0.00015 -0.00025 1.93174 A35 1.91986 0.00007 -0.00068 0.00102 0.00035 1.92021 A36 1.85280 -0.00001 -0.00010 0.00018 0.00007 1.85287 A37 1.95038 -0.00021 -0.00116 -0.00044 -0.00172 1.94866 A38 1.91490 0.00001 -0.00090 0.00021 -0.00065 1.91425 A39 1.91622 0.00008 -0.00035 0.00044 0.00012 1.91635 A40 1.90865 0.00006 0.00121 0.00008 0.00130 1.90994 A41 1.91087 0.00007 0.00040 -0.00038 0.00008 1.91095 A42 1.86063 -0.00000 0.00091 0.00012 0.00101 1.86164 A43 2.02164 0.00063 0.00214 0.00065 0.00276 2.02440 A44 1.97153 -0.00019 -0.00362 -0.00106 -0.00471 1.96682 A45 2.28979 -0.00043 0.00169 0.00049 0.00214 2.29193 D1 0.56197 0.00007 0.03442 -0.00766 0.02675 0.58872 D2 -2.59904 0.00034 0.01337 0.03747 0.05083 -2.54821 D3 2.73460 -0.00009 0.03105 -0.00641 0.02463 2.75922 D4 -0.42641 0.00018 0.01000 0.03872 0.04871 -0.37770 D5 -1.55037 0.00012 0.03547 -0.00493 0.03057 -1.51980 D6 1.57180 0.00040 0.01442 0.04020 0.05466 1.62646 D7 -0.95897 0.00007 -0.01329 0.00199 -0.01124 -0.97021 D8 1.16108 0.00001 -0.01315 0.00194 -0.01119 1.14988 D9 -3.08275 0.00006 -0.01278 0.00247 -0.01028 -3.09302 D10 -3.08980 0.00008 -0.00942 -0.00030 -0.00967 -3.09947 D11 -0.96975 0.00003 -0.00928 -0.00035 -0.00962 -0.97938 D12 1.06961 0.00008 -0.00891 0.00018 -0.00870 1.06090 D13 1.11967 -0.00001 -0.01151 -0.00171 -0.01320 1.10647 D14 -3.04347 -0.00006 -0.01137 -0.00176 -0.01315 -3.05662 D15 -1.00411 -0.00001 -0.01099 -0.00123 -0.01223 -1.01635 D16 3.06219 -0.00012 -0.02034 0.00202 -0.01827 3.04392 D17 -0.09987 -0.00003 -0.03612 0.00978 -0.02631 -0.12618 D18 -0.06149 -0.00037 -0.00092 -0.03959 -0.04049 -0.10198 D19 3.05964 -0.00028 -0.01670 -0.03184 -0.04853 3.01111 D20 3.08179 0.00018 -0.00704 0.00502 -0.00205 3.07974 D21 0.78267 -0.00018 -0.01625 -0.00301 -0.01927 0.76340 D22 -1.09029 -0.00000 -0.00415 0.00100 -0.00316 -1.09345 D23 -0.03958 0.00009 0.00855 -0.00265 0.00588 -0.03369 D24 -2.33870 -0.00028 -0.00066 -0.01068 -0.01133 -2.35003 D25 2.07153 -0.00010 0.01144 -0.00667 0.00478 2.07631 D26 -3.10011 -0.00010 0.01434 -0.00673 0.00760 -3.09251 D27 0.02809 -0.00004 0.01336 -0.00550 0.00786 0.03594 D28 0.02014 -0.00000 -0.00211 0.00134 -0.00075 0.01939 D29 -3.13485 0.00005 -0.00309 0.00258 -0.00049 -3.13534 D30 0.01451 -0.00010 -0.01642 0.00549 -0.01094 0.00357 D31 3.11499 -0.00019 -0.01428 0.00615 -0.00813 3.10686 D32 2.29582 0.00008 -0.00858 0.01149 0.00293 2.29876 D33 -0.88688 -0.00000 -0.00644 0.01215 0.00574 -0.88114 D34 -2.16672 0.00010 -0.01999 0.00981 -0.01020 -2.17693 D35 0.93376 0.00002 -0.01785 0.01046 -0.00740 0.92636 D36 -0.22488 0.00026 0.01478 0.01348 0.02828 -0.19660 D37 2.93685 -0.00027 0.00675 0.00983 0.01660 2.95345 D38 2.01917 0.00007 0.01731 0.01083 0.02811 2.04728 D39 -1.10228 -0.00046 0.00928 0.00717 0.01643 -1.08585 D40 -2.24364 0.00040 0.01844 0.01508 0.03353 -2.21011 D41 0.91809 -0.00013 0.01041 0.01143 0.02185 0.93994 D42 0.02829 0.00004 0.01762 -0.00693 0.01070 0.03899 D43 -3.13997 -0.00011 0.01326 -0.01338 -0.00010 -3.14007 D44 -3.07052 0.00012 0.01526 -0.00761 0.00766 -3.06286 D45 0.04440 -0.00004 0.01090 -0.01406 -0.00314 0.04126 D46 -0.05062 0.00006 -0.01120 0.00579 -0.00541 -0.05603 D47 3.09284 0.00005 -0.00191 0.00146 -0.00045 3.09239 D48 3.11734 0.00021 -0.00685 0.01218 0.00535 3.12269 D49 -0.02238 0.00021 0.00244 0.00785 0.01030 -0.01208 D50 0.02562 -0.00008 0.00318 -0.00288 0.00029 0.02591 D51 -3.10262 -0.00014 0.00415 -0.00410 0.00002 -3.10260 D52 -3.11784 -0.00008 -0.00610 0.00145 -0.00465 -3.12248 D53 0.03711 -0.00013 -0.00513 0.00022 -0.00491 0.03219 D54 -0.42327 -0.00006 0.00849 -0.00102 0.00749 -0.41578 D55 -2.57815 -0.00002 0.00750 0.00007 0.00759 -2.57057 D56 1.69325 -0.00002 0.00821 0.00021 0.00841 1.70166 D57 2.70449 0.00000 0.00748 0.00026 0.00776 2.71225 D58 0.54961 0.00004 0.00649 0.00135 0.00786 0.55747 D59 -1.46218 0.00004 0.00720 0.00149 0.00869 -1.45349 D60 0.88141 -0.00000 -0.00824 0.00272 -0.00554 0.87587 D61 -1.24225 0.00008 -0.00717 0.00269 -0.00447 -1.24671 D62 3.00827 0.00000 -0.00918 0.00272 -0.00647 3.00180 D63 3.02729 -0.00007 -0.00693 0.00086 -0.00609 3.02120 D64 0.90364 0.00001 -0.00586 0.00083 -0.00502 0.89862 D65 -1.12903 -0.00006 -0.00787 0.00086 -0.00702 -1.13605 D66 -1.21378 -0.00001 -0.00773 0.00179 -0.00594 -1.21972 D67 2.94575 0.00007 -0.00666 0.00176 -0.00487 2.94088 D68 0.91308 -0.00000 -0.00867 0.00179 -0.00687 0.90621 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.114415 0.001800 NO RMS Displacement 0.015407 0.001200 NO Predicted change in Energy=-7.602792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038990 0.080596 0.013073 2 6 0 -0.090588 -0.079353 1.512344 3 6 0 1.233840 -0.050464 2.242526 4 6 0 1.181640 -0.078247 3.711321 5 6 0 2.449647 -0.131171 4.441466 6 6 0 3.642928 -0.149368 3.759577 7 6 0 3.632303 -0.068739 2.355166 8 6 0 2.441077 -0.033714 1.573695 9 6 0 2.502757 0.002982 0.062431 10 6 0 1.225873 -0.556850 -0.584434 11 1 0 1.192680 -1.644610 -0.444796 12 1 0 1.255626 -0.379955 -1.663015 13 1 0 3.384915 -0.545718 -0.284877 14 1 0 2.652666 1.049508 -0.243880 15 1 0 4.587048 -0.037356 1.833043 16 1 0 4.587378 -0.189943 4.292158 17 1 0 2.413588 -0.118446 5.527307 18 1 0 0.448528 -0.818772 4.058392 19 7 0 0.394358 1.281096 4.347448 20 8 0 0.174737 2.172202 3.573239 21 8 0 0.161808 1.174876 5.521859 22 8 0 -1.101930 -0.232518 2.170992 23 1 0 -0.956590 -0.338890 -0.408226 24 1 0 -0.056926 1.161523 -0.198482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508662 0.000000 3 C 2.570551 1.512649 0.000000 4 C 3.897718 2.540485 1.469985 0.000000 5 C 5.084174 3.877529 2.513969 1.464157 0.000000 6 C 5.257917 4.358221 2.848672 2.462787 1.374489 7 C 4.357303 3.817116 2.401176 2.800891 2.399004 8 C 2.932463 2.532819 1.380231 2.481453 2.869439 9 C 2.543410 2.972282 2.523057 3.881539 4.381411 10 C 1.537280 2.521418 2.871966 4.322561 5.190231 11 H 2.168638 2.815529 3.124851 4.441501 5.267450 12 H 2.167350 3.462017 3.919475 5.383307 6.225132 13 H 3.493446 3.940383 3.355616 4.587215 4.835793 14 H 2.872251 3.447331 3.066792 4.367993 4.836082 15 H 4.972568 4.688805 3.378144 3.889268 3.373597 16 H 6.307696 5.442697 3.932768 3.456717 2.143744 17 H 6.038338 4.732055 3.490876 2.194793 1.086513 18 H 4.172666 2.705503 2.122353 1.098312 2.150353 19 N 4.518384 3.181793 2.628399 1.694782 2.495506 20 O 4.134643 3.063851 2.798704 2.469301 3.351800 21 O 5.620008 4.208681 3.661248 2.426607 2.847317 22 O 2.425798 1.216589 2.343946 2.758823 4.216518 23 H 1.093367 2.122713 3.450747 4.648723 5.930018 24 H 1.101581 2.113725 3.015544 4.284582 5.429833 6 7 8 9 10 6 C 0.000000 7 C 1.406764 0.000000 8 C 2.497178 1.425111 0.000000 9 C 3.871962 2.556883 1.512967 0.000000 10 C 4.987848 3.830197 2.531386 1.536971 0.000000 11 H 5.090797 4.034218 2.868412 2.165212 1.097189 12 H 5.929324 4.678806 3.464314 2.163132 1.093395 13 H 4.072011 2.694167 2.146454 1.095399 2.179753 14 H 4.294833 2.994195 2.126433 1.100689 2.175339 15 H 2.148359 1.088640 2.161589 2.735135 4.172717 16 H 1.085023 2.163053 3.467139 4.719476 5.934264 17 H 2.153392 3.398560 3.954615 5.466951 6.241493 18 H 3.277435 3.687811 3.280287 4.567585 4.714732 19 N 3.597919 4.034294 3.689375 4.943712 5.328501 20 O 4.177650 4.296543 3.741730 4.738245 5.083193 21 O 4.120370 4.859923 4.716328 6.054644 6.435675 22 O 5.004417 4.740644 3.598498 4.182733 3.621634 23 H 6.209836 5.363511 3.945287 3.507916 2.200386 24 H 5.574369 4.652427 3.287739 2.821750 2.178839 11 12 13 14 15 11 H 0.000000 12 H 1.757091 0.000000 13 H 2.457444 2.541774 0.000000 14 H 3.070863 2.451332 1.755738 0.000000 15 H 4.392443 4.841298 2.487798 3.039197 0.000000 16 H 6.006560 6.826475 4.745708 5.084780 2.463845 17 H 6.283773 7.287660 5.908258 5.893035 4.286968 18 H 4.638370 5.794693 5.249848 5.182493 4.763417 19 N 5.671215 6.294961 5.808538 5.121901 5.063517 20 O 5.634614 5.924541 5.707661 4.687320 5.232488 21 O 6.679309 7.432116 6.860542 6.282024 5.887242 22 O 3.755208 4.503267 5.124565 4.644587 5.702348 23 H 2.515075 2.543636 4.348179 3.870580 5.987164 24 H 3.081650 2.498761 3.842969 2.712286 5.208734 16 17 18 19 20 16 H 0.000000 17 H 2.501213 0.000000 18 H 4.192869 2.551397 0.000000 19 N 4.443920 2.725449 2.120362 0.000000 20 O 5.056478 3.752053 3.042411 1.200710 0.000000 21 O 4.791717 2.596772 2.489694 1.201916 2.189052 22 O 6.072016 4.861762 2.511950 3.044153 3.062492 23 H 7.269895 6.829146 4.706943 5.202485 4.841234 24 H 6.600142 6.366036 4.722079 4.569840 3.911652 21 22 23 24 21 O 0.000000 22 O 3.847869 0.000000 23 H 6.221591 2.585498 0.000000 24 H 5.724537 2.941053 1.761995 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321771 -1.484857 0.116771 2 6 0 -0.900497 -1.346998 -0.370092 3 6 0 -0.272533 0.023673 -0.247493 4 6 0 1.149876 0.135083 -0.601329 5 6 0 1.762541 1.464472 -0.567827 6 6 0 1.017867 2.563046 -0.210316 7 6 0 -0.325652 2.387990 0.168231 8 6 0 -0.997345 1.131348 0.143324 9 6 0 -2.459524 1.023137 0.516677 10 6 0 -3.132979 -0.201286 -0.123265 11 1 0 -3.247698 -0.032909 -1.201371 12 1 0 -4.140615 -0.318243 0.284784 13 1 0 -2.982087 1.943593 0.234568 14 1 0 -2.523822 0.958215 1.613567 15 1 0 -0.888042 3.261631 0.493203 16 1 0 1.463010 3.552203 -0.184038 17 1 0 2.821641 1.543628 -0.797073 18 1 0 1.363204 -0.419107 -1.525262 19 7 0 2.134584 -0.799953 0.412743 20 8 0 1.604515 -1.250504 1.391382 21 8 0 3.264996 -0.883401 0.012982 22 8 0 -0.230143 -2.240592 -0.851966 23 1 0 -2.767450 -2.357144 -0.368964 24 1 0 -2.275059 -1.709869 1.194114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0427880 0.6662200 0.4573868 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.2424814461 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.20D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001661 -0.000517 -0.000763 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098366299 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780829 0.000860317 -0.000018331 2 6 0.001992568 -0.001046204 -0.000001221 3 6 -0.000844239 0.000266132 -0.000260678 4 6 -0.000106631 -0.000465246 0.000530902 5 6 -0.000377754 -0.000493529 -0.000110399 6 6 0.000157364 0.000607892 0.000678525 7 6 0.000699272 -0.000567086 -0.000344644 8 6 -0.000604127 0.000222519 -0.000529016 9 6 -0.000090351 0.000084826 0.000092525 10 6 0.000279502 -0.000125966 0.000066938 11 1 0.000018999 0.000021460 0.000000534 12 1 -0.000018137 0.000011653 -0.000025135 13 1 0.000069421 -0.000009611 -0.000023744 14 1 0.000000923 -0.000002555 -0.000024725 15 1 -0.000042466 -0.000016693 -0.000036817 16 1 0.000015508 0.000107212 -0.000045005 17 1 -0.000087335 0.000091439 0.000132079 18 1 0.000147599 0.000213082 -0.000344608 19 7 0.000795833 -0.000724237 -0.000486439 20 8 -0.000315640 0.001051076 -0.001224427 21 8 -0.000318519 -0.000149747 0.001559201 22 8 -0.000767236 0.000169800 0.000460487 23 1 0.000006866 -0.000022399 0.000090793 24 1 0.000169408 -0.000084136 -0.000136796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992568 RMS 0.000507800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626691 RMS 0.000273176 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.56D-05 DEPred=-7.60D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.6971D+00 4.5873D-01 Trust test= 9.94D-01 RLast= 1.53D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00176 0.00425 0.00579 0.00658 0.01154 Eigenvalues --- 0.01343 0.01571 0.01815 0.02058 0.02208 Eigenvalues --- 0.02670 0.02772 0.03266 0.03531 0.03827 Eigenvalues --- 0.04406 0.04927 0.05122 0.05641 0.06010 Eigenvalues --- 0.07442 0.07549 0.08070 0.08204 0.09360 Eigenvalues --- 0.09388 0.10476 0.12272 0.14712 0.15774 Eigenvalues --- 0.15976 0.16035 0.17630 0.19037 0.19790 Eigenvalues --- 0.20497 0.22207 0.23906 0.24328 0.24752 Eigenvalues --- 0.25085 0.25725 0.28142 0.28454 0.28826 Eigenvalues --- 0.29766 0.29994 0.30780 0.31815 0.31887 Eigenvalues --- 0.31929 0.31968 0.31995 0.32018 0.32182 Eigenvalues --- 0.33296 0.33377 0.34673 0.40683 0.46571 Eigenvalues --- 0.50836 0.52308 0.57565 0.94067 0.98055 Eigenvalues --- 1.01879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-5.84372641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05498 0.31945 -0.37444 Iteration 1 RMS(Cart)= 0.00796891 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00005507 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85096 0.00008 -0.00026 0.00025 -0.00007 2.85088 R2 2.90504 0.00030 -0.00012 0.00098 0.00086 2.90590 R3 2.06616 -0.00003 -0.00015 0.00003 -0.00012 2.06605 R4 2.08169 -0.00006 0.00024 -0.00037 -0.00013 2.08156 R5 2.85849 -0.00099 -0.00091 -0.00194 -0.00290 2.85560 R6 2.29902 0.00087 -0.00013 0.00089 0.00076 2.29978 R7 2.77787 -0.00008 -0.00072 0.00018 -0.00055 2.77732 R8 2.60826 -0.00003 0.00004 0.00006 0.00010 2.60836 R9 2.76685 -0.00022 -0.00029 -0.00072 -0.00100 2.76585 R10 2.07551 -0.00035 0.00052 -0.00125 -0.00073 2.07478 R11 3.20267 0.00001 0.01039 -0.00381 0.00658 3.20926 R12 2.59741 0.00031 -0.00250 0.00275 0.00026 2.59767 R13 2.05321 0.00014 -0.00042 0.00045 0.00003 2.05324 R14 2.65840 0.00075 -0.00121 0.00156 0.00036 2.65876 R15 2.05040 -0.00001 -0.00001 -0.00001 -0.00003 2.05037 R16 2.69307 0.00068 -0.00038 0.00123 0.00085 2.69392 R17 2.05723 -0.00002 0.00002 -0.00004 -0.00001 2.05722 R18 2.85909 -0.00005 0.00031 -0.00017 0.00019 2.85929 R19 2.90445 -0.00003 0.00002 0.00007 0.00012 2.90458 R20 2.07000 0.00007 -0.00001 0.00016 0.00015 2.07015 R21 2.08000 0.00000 0.00011 0.00002 0.00013 2.08013 R22 2.07339 -0.00002 0.00007 -0.00008 -0.00001 2.07337 R23 2.06622 0.00003 0.00003 0.00005 0.00008 2.06630 R24 2.26901 0.00163 -0.00192 0.00208 0.00016 2.26917 R25 2.27129 0.00160 -0.00104 0.00192 0.00088 2.27217 A1 1.95028 -0.00034 -0.00235 -0.00110 -0.00367 1.94660 A2 1.88972 0.00004 -0.00008 0.00013 0.00014 1.88986 A3 1.86955 0.00025 0.00205 0.00037 0.00244 1.87199 A4 1.96240 0.00013 0.00000 0.00062 0.00067 1.96307 A5 1.92371 -0.00007 -0.00051 -0.00055 -0.00099 1.92272 A6 1.86378 0.00001 0.00118 0.00060 0.00175 1.86553 A7 2.03503 0.00028 -0.00110 0.00091 -0.00047 2.03456 A8 2.18928 -0.00019 0.00072 -0.00083 0.00004 2.18932 A9 2.05886 -0.00009 0.00034 -0.00007 0.00042 2.05929 A10 2.03854 -0.00026 0.00098 -0.00110 -0.00003 2.03851 A11 2.13193 0.00006 -0.00032 0.00011 -0.00043 2.13149 A12 2.11236 0.00021 -0.00073 0.00116 0.00044 2.11280 A13 2.05806 0.00021 0.00036 -0.00021 0.00009 2.05815 A14 1.93071 -0.00012 0.00075 -0.00036 0.00035 1.93106 A15 1.95668 -0.00042 0.00095 -0.00354 -0.00257 1.95410 A16 1.97808 0.00006 0.00271 0.00195 0.00463 1.98271 A17 1.81740 0.00003 0.00012 -0.00115 -0.00101 1.81640 A18 1.68314 0.00023 -0.00611 0.00373 -0.00237 1.68077 A19 2.10011 -0.00003 0.00012 0.00004 0.00013 2.10023 A20 2.05919 -0.00007 0.00126 -0.00103 0.00024 2.05943 A21 2.12323 0.00010 -0.00133 0.00080 -0.00052 2.12271 A22 2.08055 -0.00005 0.00020 0.00007 0.00024 2.08078 A23 2.10909 0.00008 -0.00088 0.00057 -0.00030 2.10879 A24 2.09295 -0.00003 0.00062 -0.00057 0.00005 2.09300 A25 2.15935 -0.00017 0.00006 -0.00047 -0.00046 2.15889 A26 2.06444 0.00014 0.00011 0.00058 0.00069 2.06513 A27 2.05937 0.00003 -0.00016 -0.00006 -0.00022 2.05915 A28 2.05454 -0.00016 -0.00001 -0.00027 -0.00028 2.05426 A29 2.11763 -0.00000 0.00046 -0.00011 0.00026 2.11789 A30 2.11094 0.00016 -0.00045 0.00041 0.00003 2.11097 A31 1.95810 -0.00007 0.00106 0.00002 0.00100 1.95910 A32 1.91493 0.00001 -0.00002 -0.00001 -0.00001 1.91492 A33 1.88241 0.00005 -0.00056 -0.00003 -0.00056 1.88184 A34 1.93174 0.00007 -0.00021 0.00051 0.00032 1.93206 A35 1.92021 -0.00003 -0.00029 -0.00032 -0.00060 1.91960 A36 1.85287 -0.00002 -0.00004 -0.00019 -0.00024 1.85263 A37 1.94866 -0.00003 -0.00063 -0.00005 -0.00077 1.94790 A38 1.91425 0.00004 -0.00045 0.00037 -0.00005 1.91420 A39 1.91635 -0.00002 -0.00015 0.00005 -0.00007 1.91627 A40 1.90994 -0.00002 0.00063 -0.00008 0.00054 1.91049 A41 1.91095 0.00003 0.00019 -0.00021 0.00004 1.91099 A42 1.86164 -0.00000 0.00047 -0.00009 0.00036 1.86201 A43 2.02440 -0.00030 0.00113 -0.00100 0.00011 2.02451 A44 1.96682 0.00015 -0.00191 0.00115 -0.00078 1.96603 A45 2.29193 0.00016 0.00089 -0.00016 0.00070 2.29263 D1 0.58872 0.00019 0.01720 -0.00030 0.01688 0.60560 D2 -2.54821 -0.00016 0.00890 -0.00376 0.00514 -2.54307 D3 2.75922 0.00015 0.01555 -0.00016 0.01537 2.77460 D4 -0.37770 -0.00019 0.00725 -0.00362 0.00363 -0.37407 D5 -1.51980 0.00031 0.01789 0.00079 0.01872 -1.50108 D6 1.62646 -0.00003 0.00960 -0.00266 0.00697 1.63344 D7 -0.97021 -0.00003 -0.00669 -0.00024 -0.00686 -0.97708 D8 1.14988 -0.00005 -0.00663 -0.00012 -0.00672 1.14316 D9 -3.09302 -0.00004 -0.00641 0.00001 -0.00635 -3.09937 D10 -3.09947 0.00006 -0.00484 -0.00005 -0.00484 -3.10431 D11 -0.97938 0.00005 -0.00477 0.00007 -0.00469 -0.98407 D12 1.06090 0.00005 -0.00455 0.00020 -0.00432 1.05658 D13 1.10647 0.00002 -0.00599 -0.00085 -0.00681 1.09965 D14 -3.05662 0.00000 -0.00592 -0.00073 -0.00667 -3.06329 D15 -1.01635 0.00001 -0.00570 -0.00059 -0.00630 -1.02264 D16 3.04392 -0.00026 -0.01030 -0.00517 -0.01544 3.02847 D17 -0.12618 -0.00021 -0.01795 0.00157 -0.01636 -0.14254 D18 -0.10198 0.00005 -0.00265 -0.00199 -0.00461 -0.10659 D19 3.01111 0.00011 -0.01030 0.00476 -0.00553 3.00558 D20 3.07974 0.00012 -0.00333 0.00209 -0.00126 3.07847 D21 0.76340 -0.00005 -0.00849 -0.00026 -0.00875 0.75465 D22 -1.09345 -0.00004 -0.00207 -0.00271 -0.00479 -1.09823 D23 -0.03369 0.00007 0.00423 -0.00456 -0.00034 -0.03403 D24 -2.35003 -0.00010 -0.00093 -0.00690 -0.00782 -2.35785 D25 2.07631 -0.00009 0.00549 -0.00935 -0.00386 2.07245 D26 -3.09251 -0.00002 0.00697 -0.00476 0.00220 -3.09031 D27 0.03594 0.00001 0.00654 -0.00249 0.00404 0.03998 D28 0.01939 0.00003 -0.00100 0.00223 0.00124 0.02062 D29 -3.13534 0.00006 -0.00144 0.00450 0.00307 -3.13227 D30 0.00357 -0.00003 -0.00810 0.00959 0.00148 0.00505 D31 3.10686 -0.00018 -0.00697 0.00409 -0.00288 3.10398 D32 2.29876 0.00007 -0.00376 0.01094 0.00719 2.30594 D33 -0.88114 -0.00008 -0.00263 0.00544 0.00283 -0.87831 D34 -2.17693 0.00036 -0.00970 0.01534 0.00563 -2.17129 D35 0.92636 0.00021 -0.00856 0.00984 0.00127 0.92763 D36 -0.19660 0.00003 0.00831 0.00920 0.01752 -0.17908 D37 2.95345 -0.00006 0.00400 0.00969 0.01370 2.96715 D38 2.04728 0.00004 0.00946 0.00582 0.01526 2.06254 D39 -1.08585 -0.00005 0.00514 0.00631 0.01144 -1.07442 D40 -2.21011 0.00018 0.01027 0.00885 0.01913 -2.19098 D41 0.93994 0.00009 0.00596 0.00934 0.01531 0.95525 D42 0.03899 -0.00012 0.00864 -0.01215 -0.00350 0.03549 D43 -3.14007 -0.00007 0.00606 -0.00987 -0.00380 3.13931 D44 -3.06286 0.00003 0.00740 -0.00640 0.00100 -3.06186 D45 0.04126 0.00008 0.00481 -0.00412 0.00070 0.04196 D46 -0.05603 0.00026 -0.00542 0.01006 0.00464 -0.05138 D47 3.09239 0.00004 -0.00090 0.00244 0.00154 3.09393 D48 3.12269 0.00020 -0.00284 0.00777 0.00495 3.12764 D49 -0.01208 -0.00001 0.00168 0.00016 0.00184 -0.01024 D50 0.02591 -0.00021 0.00147 -0.00491 -0.00345 0.02247 D51 -3.10260 -0.00023 0.00190 -0.00716 -0.00528 -3.10788 D52 -3.12248 0.00001 -0.00304 0.00269 -0.00035 -3.12283 D53 0.03219 -0.00002 -0.00261 0.00043 -0.00218 0.03001 D54 -0.41578 0.00005 0.00429 0.00153 0.00583 -0.40995 D55 -2.57057 0.00000 0.00384 0.00087 0.00473 -2.56584 D56 1.70166 -0.00000 0.00421 0.00111 0.00533 1.70699 D57 2.71225 0.00007 0.00384 0.00386 0.00773 2.71998 D58 0.55747 0.00003 0.00340 0.00321 0.00662 0.56409 D59 -1.45349 0.00002 0.00377 0.00345 0.00722 -1.44627 D60 0.87587 0.00001 -0.00407 0.00011 -0.00397 0.87190 D61 -1.24671 0.00000 -0.00352 -0.00027 -0.00378 -1.25049 D62 3.00180 -0.00001 -0.00455 0.00000 -0.00455 2.99725 D63 3.02120 0.00002 -0.00350 0.00048 -0.00304 3.01817 D64 0.89862 0.00001 -0.00295 0.00010 -0.00284 0.89578 D65 -1.13605 0.00000 -0.00398 0.00037 -0.00361 -1.13966 D66 -1.21972 0.00002 -0.00386 0.00035 -0.00351 -1.22323 D67 2.94088 0.00001 -0.00331 -0.00002 -0.00331 2.93757 D68 0.90621 -0.00000 -0.00434 0.00025 -0.00408 0.90213 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.037556 0.001800 NO RMS Displacement 0.007971 0.001200 NO Predicted change in Energy=-2.666439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038229 0.085959 0.016236 2 6 0 -0.088538 -0.092060 1.513474 3 6 0 1.234281 -0.057315 2.243143 4 6 0 1.181820 -0.082535 3.711687 5 6 0 2.449247 -0.131377 4.442057 6 6 0 3.643030 -0.146499 3.760695 7 6 0 3.633008 -0.070962 2.355805 8 6 0 2.441382 -0.038771 1.574001 9 6 0 2.503048 -0.000719 0.062668 10 6 0 1.223931 -0.553437 -0.586055 11 1 0 1.186781 -1.641733 -0.451730 12 1 0 1.253240 -0.370954 -1.663759 13 1 0 3.383193 -0.552372 -0.285321 14 1 0 2.657446 1.045716 -0.241966 15 1 0 4.587601 -0.038492 1.833482 16 1 0 4.587249 -0.180516 4.294116 17 1 0 2.413204 -0.114003 5.527848 18 1 0 0.445090 -0.818260 4.060080 19 7 0 0.394025 1.283257 4.342633 20 8 0 0.159982 2.163948 3.560642 21 8 0 0.173437 1.187434 5.520717 22 8 0 -1.099691 -0.252392 2.171452 23 1 0 -0.958149 -0.324216 -0.408993 24 1 0 -0.048017 1.168968 -0.184584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508623 0.000000 3 C 2.568838 1.511117 0.000000 4 C 3.895288 2.538905 1.469696 0.000000 5 C 5.081601 3.875370 2.513334 1.463625 0.000000 6 C 5.256108 4.356324 2.848330 2.462528 1.374628 7 C 4.356167 3.815739 2.401409 2.801226 2.399456 8 C 2.930983 2.531204 1.380285 2.481554 2.869562 9 C 2.543179 2.971448 2.523380 3.881710 4.381668 10 C 1.537736 2.518624 2.872387 4.323668 5.192441 11 H 2.169000 2.808906 3.126496 4.445803 5.274860 12 H 2.167729 3.460197 3.919518 5.383652 6.226462 13 H 3.493499 3.937063 3.355002 4.587250 4.837106 14 H 2.873059 3.452034 3.068851 4.368272 4.834147 15 H 4.971536 4.687382 3.378302 3.889593 3.374292 16 H 6.306054 5.440843 3.932437 3.456265 2.143678 17 H 6.035510 4.730158 3.490323 2.194479 1.086528 18 H 4.171796 2.701356 2.122055 1.097926 2.152757 19 N 4.509776 3.182531 2.628882 1.698265 2.497001 20 O 4.113410 3.056506 2.797129 2.472580 3.359486 21 O 5.617593 4.214703 3.662960 2.429454 2.842900 22 O 2.426136 1.216993 2.343208 2.757983 4.214885 23 H 1.093305 2.122735 3.451350 4.649503 5.931292 24 H 1.101514 2.115476 3.006979 4.273135 5.415998 6 7 8 9 10 6 C 0.000000 7 C 1.406955 0.000000 8 C 2.497437 1.425562 0.000000 9 C 3.872494 2.557386 1.513070 0.000000 10 C 4.991179 3.832880 2.532372 1.537036 0.000000 11 H 5.100333 4.041484 2.871776 2.165662 1.097183 12 H 5.931794 4.680832 3.464840 2.163249 1.093438 13 H 4.074615 2.696240 2.146596 1.095478 2.180104 14 H 4.291159 2.991172 2.126155 1.100757 2.175007 15 H 2.148960 1.088634 2.161848 2.735428 4.175356 16 H 1.085010 2.163245 3.467544 4.720315 5.938606 17 H 2.153221 3.398769 3.954663 5.467093 6.243980 18 H 3.281420 3.691318 3.282281 4.569778 4.718399 19 N 3.597067 4.033907 3.688462 4.941121 5.324862 20 O 4.184473 4.302135 3.742125 4.734086 5.070628 21 O 4.112801 4.854777 4.714203 6.052197 6.436368 22 O 5.003030 4.739762 3.597468 4.182109 3.618520 23 H 6.211983 5.365349 3.945954 3.508134 2.201220 24 H 5.560531 4.641223 3.278469 2.817310 2.178466 11 12 13 14 15 11 H 0.000000 12 H 1.757359 0.000000 13 H 2.457361 2.543561 0.000000 14 H 3.070707 2.449540 1.755698 0.000000 15 H 4.399790 4.843469 2.490783 3.034549 0.000000 16 H 6.018421 6.829946 4.749660 5.079747 2.464729 17 H 6.292331 7.289085 5.909821 5.890277 4.287429 18 H 4.645927 5.797890 5.252205 5.184258 4.767197 19 N 5.671855 6.288992 5.807118 5.118404 5.062503 20 O 5.624647 5.908918 5.706042 4.684827 5.238094 21 O 6.685893 7.430427 6.858537 6.276855 5.880768 22 O 3.746906 4.501021 5.120739 4.650350 5.701339 23 H 2.517619 2.543003 4.349092 3.870031 5.988796 24 H 3.081580 2.500518 3.840100 2.708877 5.198029 16 17 18 19 20 16 H 0.000000 17 H 2.500598 0.000000 18 H 4.197496 2.554172 0.000000 19 N 4.441635 2.726564 2.121041 0.000000 20 O 5.063121 3.759783 3.037151 1.200792 0.000000 21 O 4.780960 2.590433 2.496009 1.202382 2.189898 22 O 6.070598 4.860554 2.504690 3.050153 3.058648 23 H 7.272643 6.830542 4.710178 5.195218 4.816553 24 H 6.585253 6.351024 4.712685 4.550182 3.880718 21 22 23 24 21 O 0.000000 22 O 3.861545 0.000000 23 H 6.223105 2.585322 0.000000 24 H 5.709627 2.945707 1.763037 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318446 -1.481230 0.125471 2 6 0 -0.903536 -1.341749 -0.379025 3 6 0 -0.272332 0.025346 -0.252113 4 6 0 1.150383 0.133588 -0.604495 5 6 0 1.766400 1.460769 -0.568311 6 6 0 1.024914 2.560732 -0.207920 7 6 0 -0.320315 2.389420 0.166954 8 6 0 -0.994989 1.133898 0.140401 9 6 0 -2.456840 1.027957 0.516096 10 6 0 -3.132684 -0.199303 -0.116003 11 1 0 -3.252882 -0.035622 -1.194229 12 1 0 -4.138055 -0.315744 0.297854 13 1 0 -2.979337 1.947568 0.230817 14 1 0 -2.519189 0.968270 1.613464 15 1 0 -0.881021 3.263763 0.492926 16 1 0 1.474010 3.547932 -0.176376 17 1 0 2.826503 1.537336 -0.793838 18 1 0 1.364839 -0.425623 -1.524675 19 7 0 2.130778 -0.804673 0.416580 20 8 0 1.591599 -1.267065 1.384765 21 8 0 3.266000 -0.879795 0.027542 22 8 0 -0.237262 -2.235314 -0.867587 23 1 0 -2.767345 -2.357321 -0.350208 24 1 0 -2.260994 -1.697023 1.204112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0422565 0.6666643 0.4577476 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.2852444486 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000576 0.000186 0.000943 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098390229 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452605 0.000046914 -0.000031831 2 6 0.000877190 0.000576160 0.000085403 3 6 -0.000303325 -0.000387400 -0.000125793 4 6 -0.000098920 -0.000046584 0.000261001 5 6 -0.000255228 -0.000254962 -0.000008623 6 6 0.000123855 0.000441091 0.000462486 7 6 0.000391207 -0.000261218 -0.000361049 8 6 -0.000367778 0.000302437 -0.000349536 9 6 -0.000056722 -0.000008332 0.000088849 10 6 0.000163537 -0.000028159 -0.000027970 11 1 0.000034118 0.000027778 -0.000026743 12 1 0.000025459 -0.000027281 -0.000004926 13 1 0.000030886 -0.000006778 -0.000022421 14 1 0.000021095 -0.000022495 0.000018362 15 1 -0.000020195 -0.000063243 0.000012887 16 1 0.000027247 -0.000010672 -0.000063191 17 1 -0.000093996 0.000062184 0.000103918 18 1 0.000071305 0.000027324 -0.000189154 19 7 0.000435679 -0.000670965 0.000106264 20 8 -0.000111288 0.000646449 -0.000758068 21 8 -0.000132276 0.000009366 0.000602844 22 8 -0.000390435 -0.000263832 0.000175529 23 1 0.000036376 -0.000000330 -0.000006012 24 1 0.000044814 -0.000087454 0.000057774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877190 RMS 0.000272200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988952 RMS 0.000147216 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.39D-05 DEPred=-2.67D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 1.6971D+00 1.9498D-01 Trust test= 8.97D-01 RLast= 6.50D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00211 0.00397 0.00576 0.00658 0.01165 Eigenvalues --- 0.01337 0.01639 0.01780 0.02063 0.02446 Eigenvalues --- 0.02554 0.02780 0.03261 0.03729 0.03832 Eigenvalues --- 0.04506 0.04840 0.05088 0.05649 0.06031 Eigenvalues --- 0.07374 0.07546 0.08100 0.08221 0.09339 Eigenvalues --- 0.09404 0.10667 0.12291 0.14683 0.15849 Eigenvalues --- 0.15995 0.16032 0.17605 0.19028 0.19862 Eigenvalues --- 0.20389 0.22204 0.23919 0.24281 0.24727 Eigenvalues --- 0.25137 0.25833 0.28134 0.28280 0.28816 Eigenvalues --- 0.29762 0.30029 0.30809 0.31806 0.31889 Eigenvalues --- 0.31927 0.31967 0.31998 0.32021 0.32080 Eigenvalues --- 0.33298 0.33377 0.34675 0.40478 0.46112 Eigenvalues --- 0.49888 0.52512 0.57715 0.93829 0.94864 Eigenvalues --- 1.00414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.57044710D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08094 -0.01130 -0.10386 0.03422 Iteration 1 RMS(Cart)= 0.00410660 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85088 0.00002 0.00003 0.00011 0.00014 2.85103 R2 2.90590 0.00023 0.00018 0.00085 0.00102 2.90692 R3 2.06605 -0.00003 -0.00001 -0.00017 -0.00018 2.06587 R4 2.08156 -0.00010 -0.00005 -0.00027 -0.00032 2.08124 R5 2.85560 -0.00039 -0.00051 -0.00157 -0.00208 2.85352 R6 2.29978 0.00045 0.00013 0.00064 0.00077 2.30055 R7 2.77732 -0.00002 -0.00010 0.00042 0.00033 2.77765 R8 2.60836 -0.00000 0.00004 -0.00014 -0.00011 2.60825 R9 2.76585 -0.00014 -0.00023 0.00008 -0.00015 2.76570 R10 2.07478 -0.00013 -0.00012 -0.00043 -0.00055 2.07423 R11 3.20926 -0.00012 0.00151 -0.00171 -0.00020 3.20905 R12 2.59767 0.00025 0.00008 -0.00007 0.00001 2.59768 R13 2.05324 0.00011 -0.00002 0.00022 0.00021 2.05345 R14 2.65876 0.00053 -0.00000 0.00098 0.00098 2.65974 R15 2.05037 -0.00001 -0.00001 -0.00004 -0.00004 2.05033 R16 2.69392 0.00037 0.00012 0.00082 0.00094 2.69486 R17 2.05722 -0.00003 0.00000 -0.00009 -0.00009 2.05713 R18 2.85929 -0.00009 -0.00002 -0.00025 -0.00027 2.85902 R19 2.90458 -0.00004 -0.00001 0.00001 -0.00000 2.90458 R20 2.07015 0.00004 0.00001 0.00009 0.00010 2.07026 R21 2.08013 -0.00002 0.00003 -0.00009 -0.00005 2.08008 R22 2.07337 -0.00003 -0.00000 -0.00012 -0.00012 2.07326 R23 2.06630 0.00000 0.00001 -0.00003 -0.00002 2.06628 R24 2.26917 0.00099 -0.00008 0.00114 0.00106 2.27023 R25 2.27217 0.00061 0.00012 0.00078 0.00090 2.27307 A1 1.94660 -0.00010 -0.00045 -0.00075 -0.00120 1.94541 A2 1.88986 0.00008 0.00013 0.00013 0.00026 1.89012 A3 1.87199 -0.00001 0.00015 0.00030 0.00045 1.87243 A4 1.96307 0.00001 0.00006 0.00014 0.00020 1.96326 A5 1.92272 0.00003 -0.00016 -0.00034 -0.00050 1.92222 A6 1.86553 0.00001 0.00031 0.00060 0.00091 1.86643 A7 2.03456 0.00011 -0.00004 0.00070 0.00067 2.03523 A8 2.18932 -0.00012 -0.00002 -0.00070 -0.00072 2.18860 A9 2.05929 0.00001 0.00007 0.00000 0.00006 2.05935 A10 2.03851 -0.00014 0.00000 -0.00044 -0.00044 2.03806 A11 2.13149 0.00002 -0.00004 -0.00002 -0.00005 2.13144 A12 2.11280 0.00012 0.00003 0.00055 0.00058 2.11338 A13 2.05815 0.00016 0.00001 -0.00011 -0.00010 2.05804 A14 1.93106 -0.00011 0.00009 -0.00011 -0.00002 1.93104 A15 1.95410 -0.00020 -0.00031 -0.00274 -0.00306 1.95105 A16 1.98271 0.00003 0.00086 0.00220 0.00306 1.98577 A17 1.81640 -0.00008 -0.00016 -0.00158 -0.00175 1.81465 A18 1.68077 0.00019 -0.00069 0.00248 0.00180 1.68256 A19 2.10023 -0.00006 0.00004 -0.00001 0.00003 2.10026 A20 2.05943 -0.00006 0.00008 -0.00039 -0.00032 2.05911 A21 2.12271 0.00012 -0.00013 0.00027 0.00013 2.12285 A22 2.08078 -0.00003 0.00003 0.00024 0.00027 2.08106 A23 2.10879 0.00009 -0.00009 0.00029 0.00019 2.10898 A24 2.09300 -0.00006 0.00004 -0.00034 -0.00031 2.09269 A25 2.15889 -0.00010 -0.00011 -0.00011 -0.00023 2.15867 A26 2.06513 0.00005 0.00015 0.00008 0.00022 2.06536 A27 2.05915 0.00005 -0.00003 0.00004 0.00001 2.05916 A28 2.05426 -0.00009 0.00000 -0.00042 -0.00042 2.05384 A29 2.11789 0.00004 0.00002 0.00017 0.00020 2.11809 A30 2.11097 0.00006 -0.00002 0.00023 0.00021 2.11118 A31 1.95910 -0.00003 0.00009 0.00031 0.00040 1.95950 A32 1.91492 0.00002 -0.00008 0.00023 0.00016 1.91508 A33 1.88184 -0.00001 -0.00004 -0.00040 -0.00044 1.88140 A34 1.93206 0.00001 0.00003 0.00011 0.00014 1.93220 A35 1.91960 0.00003 0.00000 -0.00009 -0.00009 1.91952 A36 1.85263 -0.00001 -0.00001 -0.00021 -0.00022 1.85241 A37 1.94790 -0.00001 -0.00013 0.00018 0.00005 1.94795 A38 1.91420 0.00002 -0.00001 0.00001 -0.00000 1.91420 A39 1.91627 0.00002 0.00002 0.00021 0.00022 1.91650 A40 1.91049 -0.00003 0.00008 -0.00025 -0.00017 1.91032 A41 1.91099 0.00001 -0.00001 -0.00001 -0.00002 1.91097 A42 1.86201 -0.00001 0.00006 -0.00016 -0.00010 1.86191 A43 2.02451 -0.00029 0.00011 -0.00072 -0.00061 2.02390 A44 1.96603 0.00021 -0.00024 0.00110 0.00086 1.96690 A45 2.29263 0.00008 0.00014 -0.00039 -0.00025 2.29238 D1 0.60560 -0.00006 0.00179 0.00049 0.00229 0.60789 D2 -2.54307 0.00005 0.00340 0.00156 0.00496 -2.53811 D3 2.77460 -0.00006 0.00166 0.00025 0.00192 2.77651 D4 -0.37407 0.00005 0.00327 0.00132 0.00459 -0.36949 D5 -1.50108 -0.00002 0.00216 0.00117 0.00333 -1.49775 D6 1.63344 0.00009 0.00377 0.00223 0.00600 1.63944 D7 -0.97708 0.00007 -0.00078 0.00037 -0.00041 -0.97749 D8 1.14316 0.00004 -0.00077 0.00018 -0.00059 1.14257 D9 -3.09937 0.00004 -0.00070 0.00012 -0.00058 -3.09995 D10 -3.10431 0.00003 -0.00067 0.00066 -0.00001 -3.10432 D11 -0.98407 0.00000 -0.00066 0.00047 -0.00019 -0.98426 D12 1.05658 0.00001 -0.00058 0.00041 -0.00018 1.05640 D13 1.09965 -0.00000 -0.00099 0.00004 -0.00095 1.09871 D14 -3.06329 -0.00003 -0.00098 -0.00014 -0.00112 -3.06442 D15 -1.02264 -0.00002 -0.00090 -0.00021 -0.00111 -1.02375 D16 3.02847 -0.00003 -0.00167 -0.00316 -0.00483 3.02364 D17 -0.14254 0.00004 -0.00165 0.00008 -0.00157 -0.14412 D18 -0.10659 -0.00014 -0.00315 -0.00414 -0.00729 -0.11389 D19 3.00558 -0.00007 -0.00313 -0.00090 -0.00403 3.00154 D20 3.07847 0.00010 0.00005 0.00102 0.00107 3.07954 D21 0.75465 0.00001 -0.00137 -0.00208 -0.00345 0.75120 D22 -1.09823 -0.00006 -0.00043 -0.00359 -0.00403 -1.10226 D23 -0.03403 0.00003 0.00003 -0.00217 -0.00215 -0.03618 D24 -2.35785 -0.00006 -0.00139 -0.00527 -0.00667 -2.36452 D25 2.07245 -0.00013 -0.00046 -0.00678 -0.00724 2.06521 D26 -3.09031 -0.00004 0.00011 -0.00070 -0.00059 -3.09090 D27 0.03998 -0.00005 0.00032 -0.00174 -0.00142 0.03856 D28 0.02062 0.00003 0.00014 0.00266 0.00280 0.02342 D29 -3.13227 0.00002 0.00034 0.00162 0.00196 -3.13031 D30 0.00505 -0.00002 0.00004 0.00304 0.00308 0.00813 D31 3.10398 -0.00009 -0.00020 -0.00059 -0.00079 3.10318 D32 2.30594 0.00002 0.00114 0.00517 0.00632 2.31226 D33 -0.87831 -0.00005 0.00090 0.00154 0.00244 -0.87587 D34 -2.17129 0.00021 0.00058 0.00801 0.00859 -2.16270 D35 0.92763 0.00013 0.00033 0.00439 0.00472 0.93235 D36 -0.17908 -0.00005 0.00277 -0.00454 -0.00178 -0.18085 D37 2.96715 -0.00003 0.00198 -0.00424 -0.00226 2.96489 D38 2.06254 -0.00003 0.00247 -0.00757 -0.00509 2.05745 D39 -1.07442 -0.00001 0.00168 -0.00726 -0.00558 -1.07999 D40 -2.19098 0.00004 0.00311 -0.00480 -0.00169 -2.19267 D41 0.95525 0.00006 0.00233 -0.00450 -0.00217 0.95308 D42 0.03549 -0.00007 -0.00027 -0.00445 -0.00472 0.03077 D43 3.13931 0.00000 -0.00087 0.00128 0.00042 3.13973 D44 -3.06186 0.00001 -0.00002 -0.00067 -0.00069 -3.06255 D45 0.04196 0.00008 -0.00062 0.00506 0.00445 0.04640 D46 -0.05138 0.00015 0.00047 0.00516 0.00563 -0.04576 D47 3.09393 0.00006 0.00017 0.00418 0.00436 3.09829 D48 3.12764 0.00007 0.00106 -0.00053 0.00053 3.12816 D49 -0.01024 -0.00001 0.00076 -0.00151 -0.00074 -0.01098 D50 0.02247 -0.00012 -0.00039 -0.00421 -0.00460 0.01786 D51 -3.10788 -0.00011 -0.00060 -0.00317 -0.00377 -3.11165 D52 -3.12283 -0.00004 -0.00010 -0.00324 -0.00334 -3.12617 D53 0.03001 -0.00003 -0.00030 -0.00220 -0.00251 0.02751 D54 -0.40995 0.00001 0.00064 0.00222 0.00286 -0.40709 D55 -2.56584 0.00001 0.00060 0.00169 0.00229 -2.56355 D56 1.70699 0.00002 0.00067 0.00203 0.00270 1.70969 D57 2.71998 -0.00000 0.00085 0.00114 0.00199 2.72197 D58 0.56409 -0.00000 0.00081 0.00061 0.00142 0.56551 D59 -1.44627 0.00001 0.00089 0.00095 0.00184 -1.44443 D60 0.87190 -0.00002 -0.00036 -0.00136 -0.00172 0.87018 D61 -1.25049 -0.00002 -0.00032 -0.00132 -0.00163 -1.25213 D62 2.99725 0.00001 -0.00044 -0.00098 -0.00141 2.99584 D63 3.01817 -0.00001 -0.00038 -0.00075 -0.00113 3.01704 D64 0.89578 -0.00001 -0.00033 -0.00071 -0.00104 0.89473 D65 -1.13966 0.00002 -0.00045 -0.00037 -0.00082 -1.14049 D66 -1.22323 -0.00000 -0.00037 -0.00099 -0.00136 -1.22459 D67 2.93757 -0.00001 -0.00033 -0.00095 -0.00128 2.93629 D68 0.90213 0.00002 -0.00045 -0.00061 -0.00106 0.90107 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.022824 0.001800 NO RMS Displacement 0.004110 0.001200 NO Predicted change in Energy=-7.849992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039386 0.086711 0.018086 2 6 0 -0.087917 -0.096791 1.514798 3 6 0 1.234037 -0.061739 2.243742 4 6 0 1.181106 -0.086112 3.712456 5 6 0 2.448345 -0.133253 4.443105 6 6 0 3.642409 -0.143961 3.762145 7 6 0 3.632850 -0.071334 2.356580 8 6 0 2.440884 -0.039872 1.574361 9 6 0 2.502402 -0.000146 0.063205 10 6 0 1.223079 -0.551157 -0.586564 11 1 0 1.186150 -1.639738 -0.455039 12 1 0 1.252151 -0.366002 -1.663808 13 1 0 3.382460 -0.551491 -0.285662 14 1 0 2.657305 1.046661 -0.239786 15 1 0 4.587456 -0.039468 1.834341 16 1 0 4.586593 -0.177075 4.295637 17 1 0 2.411720 -0.114472 5.528963 18 1 0 0.441883 -0.818885 4.060877 19 7 0 0.398059 1.284860 4.337762 20 8 0 0.170989 2.164906 3.552135 21 8 0 0.172293 1.193493 5.515703 22 8 0 -1.098688 -0.264470 2.172282 23 1 0 -0.959442 -0.322206 -0.407812 24 1 0 -0.048366 1.170210 -0.179179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508699 0.000000 3 C 2.568499 1.510017 0.000000 4 C 3.894590 2.537762 1.469869 0.000000 5 C 5.081140 3.874137 2.513335 1.463545 0.000000 6 C 5.256120 4.355241 2.848255 2.462483 1.374631 7 C 4.356472 3.814886 2.401485 2.801725 2.400098 8 C 2.930828 2.530143 1.380228 2.482061 2.870273 9 C 2.543671 2.970894 2.523348 3.882041 4.382255 10 C 1.538277 2.518110 2.872330 4.324303 5.193601 11 H 2.169427 2.807880 3.126626 4.447672 5.277731 12 H 2.168360 3.460027 3.919420 5.384013 6.227314 13 H 3.494080 3.935978 3.354618 4.587753 4.838257 14 H 2.874047 3.452867 3.069554 4.368358 4.833770 15 H 4.972159 4.686631 3.378391 3.890079 3.374944 16 H 6.306085 5.439720 3.932328 3.456257 2.143776 17 H 6.034746 4.728850 3.490328 2.194291 1.086637 18 H 4.170837 2.699005 2.121970 1.097636 2.154548 19 N 4.504055 3.180292 2.626234 1.698157 2.495158 20 O 4.105198 3.055003 2.792832 2.472473 3.355847 21 O 5.611913 4.211863 3.661781 2.430391 2.844492 22 O 2.426110 1.217399 2.342608 2.757065 4.213703 23 H 1.093209 2.122921 3.451077 4.649117 5.931282 24 H 1.101346 2.115753 3.005462 4.270218 5.412771 6 7 8 9 10 6 C 0.000000 7 C 1.407472 0.000000 8 C 2.498178 1.426058 0.000000 9 C 3.873300 2.557841 1.512929 0.000000 10 C 4.993018 3.833970 2.532599 1.537036 0.000000 11 H 5.104429 4.043691 2.872698 2.165493 1.097120 12 H 5.933262 4.681675 3.464850 2.163227 1.093427 13 H 4.076567 2.697163 2.146626 1.095533 2.180245 14 H 4.289926 2.990438 2.125682 1.100729 2.174921 15 H 2.149526 1.088587 2.162259 2.736041 4.176319 16 H 1.084986 2.163504 3.468175 4.721084 5.940459 17 H 2.153395 3.399563 3.955413 5.467705 6.245256 18 H 3.284528 3.694013 3.284148 4.571373 4.720238 19 N 3.591472 4.028426 3.682992 4.934707 5.319831 20 O 4.174413 4.291224 3.731629 4.721818 5.060901 21 O 4.111625 4.853381 4.711887 6.048464 6.433166 22 O 5.002018 4.739063 3.596738 4.181617 3.617184 23 H 6.212676 5.365999 3.946003 3.508552 2.201765 24 H 5.557238 4.639273 3.276517 2.816895 2.178449 11 12 13 14 15 11 H 0.000000 12 H 1.757237 0.000000 13 H 2.456980 2.543994 0.000000 14 H 3.070403 2.449064 1.755575 0.000000 15 H 4.401251 4.844371 2.491705 3.034331 0.000000 16 H 6.022567 6.831484 4.751676 5.078361 2.465140 17 H 6.295771 7.289980 5.911276 5.889568 4.288319 18 H 4.649863 5.799453 5.254607 5.184984 4.769773 19 N 5.669682 6.282806 5.801283 5.110272 5.056878 20 O 5.618123 5.897496 5.693948 4.670215 5.226401 21 O 6.686170 7.425867 6.856091 6.270766 5.879311 22 O 3.743616 4.500260 5.119039 4.652378 5.700620 23 H 2.518270 2.543735 4.349667 3.870774 5.989597 24 H 3.081548 2.501083 3.840073 2.709168 5.196964 16 17 18 19 20 16 H 0.000000 17 H 2.501016 0.000000 18 H 4.200673 2.555726 0.000000 19 N 4.436536 2.726155 2.122341 0.000000 20 O 5.053240 3.758229 3.038949 1.201354 0.000000 21 O 4.780489 2.593450 2.497772 1.202857 2.190718 22 O 6.069489 4.859297 2.499505 3.054501 3.068866 23 H 7.273376 6.830313 4.709520 5.190948 4.810902 24 H 6.581945 6.347071 4.709025 4.540395 3.867846 21 22 23 24 21 O 0.000000 22 O 3.862579 0.000000 23 H 6.218215 2.584494 0.000000 24 H 5.699203 2.948025 1.763417 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318742 -1.477662 0.128720 2 6 0 -0.905635 -1.339359 -0.381353 3 6 0 -0.271856 0.025474 -0.256026 4 6 0 1.151338 0.129490 -0.608467 5 6 0 1.771056 1.454868 -0.572570 6 6 0 1.033623 2.556495 -0.208951 7 6 0 -0.313189 2.389553 0.164154 8 6 0 -0.991270 1.135281 0.138690 9 6 0 -2.452623 1.032682 0.516679 10 6 0 -3.132129 -0.194380 -0.111867 11 1 0 -3.255224 -0.031711 -1.189855 12 1 0 -4.136498 -0.308697 0.304975 13 1 0 -2.973934 1.952914 0.231021 14 1 0 -2.512979 0.975021 1.614238 15 1 0 -0.871829 3.265669 0.488752 16 1 0 1.485249 3.542530 -0.177915 17 1 0 2.831658 1.527965 -0.797423 18 1 0 1.364991 -0.434223 -1.525737 19 7 0 2.125484 -0.806609 0.420365 20 8 0 1.581569 -1.260078 1.390814 21 8 0 3.261582 -0.890607 0.034240 22 8 0 -0.243812 -2.233429 -0.876014 23 1 0 -2.770181 -2.353704 -0.344416 24 1 0 -2.257793 -1.691248 1.207437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0421509 0.6670739 0.4585134 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.4109170572 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000540 0.000164 0.001193 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098399859 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061921 -0.000051950 0.000021801 2 6 0.000017365 0.000173145 -0.000003629 3 6 0.000060419 -0.000160191 0.000050108 4 6 -0.000062098 0.000099100 -0.000041384 5 6 -0.000157226 0.000008952 0.000105625 6 6 0.000111527 0.000001039 0.000076869 7 6 0.000030790 -0.000095082 -0.000148824 8 6 -0.000090233 0.000122369 -0.000085224 9 6 -0.000029481 0.000018779 0.000058446 10 6 0.000032746 0.000016650 0.000028085 11 1 0.000005835 -0.000009214 -0.000016648 12 1 0.000002993 -0.000005490 -0.000006454 13 1 0.000002514 -0.000009878 -0.000012387 14 1 0.000027829 0.000004193 0.000003675 15 1 0.000009893 -0.000025469 0.000022686 16 1 0.000033474 0.000082261 -0.000041349 17 1 -0.000050607 -0.000032082 0.000034344 18 1 0.000042319 -0.000030075 -0.000039290 19 7 0.000027302 -0.000309428 0.000452876 20 8 -0.000004666 0.000193553 -0.000220959 21 8 0.000062909 0.000069622 -0.000246595 22 8 -0.000021499 -0.000052945 0.000001571 23 1 0.000012568 -0.000000954 -0.000018679 24 1 -0.000002752 -0.000006906 0.000025336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452876 RMS 0.000098001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286683 RMS 0.000048913 Search for a local minimum. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -9.63D-06 DEPred=-7.85D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.6971D+00 8.5148D-02 Trust test= 1.23D+00 RLast= 2.84D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00211 0.00388 0.00580 0.00657 0.01181 Eigenvalues --- 0.01339 0.01697 0.01779 0.02092 0.02235 Eigenvalues --- 0.02529 0.02806 0.03274 0.03701 0.03808 Eigenvalues --- 0.04471 0.04661 0.05049 0.05647 0.06037 Eigenvalues --- 0.07423 0.07515 0.08094 0.08211 0.09326 Eigenvalues --- 0.09406 0.10682 0.12288 0.14706 0.15715 Eigenvalues --- 0.16018 0.16031 0.17575 0.19012 0.19938 Eigenvalues --- 0.20220 0.22212 0.23911 0.24231 0.24732 Eigenvalues --- 0.25039 0.25552 0.28114 0.28352 0.28834 Eigenvalues --- 0.29758 0.29808 0.30796 0.31829 0.31889 Eigenvalues --- 0.31920 0.31953 0.32000 0.32048 0.32059 Eigenvalues --- 0.33299 0.33378 0.34644 0.40437 0.47073 Eigenvalues --- 0.49047 0.52349 0.57359 0.91556 0.99004 Eigenvalues --- 1.01285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-2.51624307D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32640 -0.27396 -0.07582 -0.03608 0.05945 Iteration 1 RMS(Cart)= 0.00209955 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85103 -0.00003 0.00008 -0.00015 -0.00006 2.85097 R2 2.90692 0.00003 0.00038 -0.00020 0.00018 2.90710 R3 2.06587 -0.00000 -0.00004 0.00001 -0.00003 2.06583 R4 2.08124 -0.00001 -0.00015 0.00009 -0.00005 2.08119 R5 2.85352 0.00001 -0.00062 0.00040 -0.00021 2.85331 R6 2.30055 0.00003 0.00030 -0.00018 0.00012 2.30068 R7 2.77765 -0.00006 0.00022 -0.00025 -0.00003 2.77762 R8 2.60825 -0.00003 -0.00004 -0.00010 -0.00014 2.60811 R9 2.76570 -0.00004 -0.00002 0.00012 0.00010 2.76580 R10 2.07423 -0.00002 -0.00030 0.00016 -0.00014 2.07409 R11 3.20905 -0.00008 -0.00175 0.00054 -0.00120 3.20785 R12 2.59768 0.00018 0.00045 -0.00014 0.00030 2.59798 R13 2.05345 0.00004 0.00015 -0.00004 0.00011 2.05355 R14 2.65974 0.00014 0.00056 -0.00010 0.00046 2.66019 R15 2.05033 0.00001 -0.00001 0.00002 0.00001 2.05033 R16 2.69486 0.00004 0.00041 -0.00016 0.00025 2.69511 R17 2.05713 -0.00000 -0.00003 0.00001 -0.00002 2.05711 R18 2.85902 -0.00006 -0.00012 -0.00014 -0.00027 2.85875 R19 2.90458 -0.00001 0.00001 -0.00003 -0.00003 2.90455 R20 2.07026 0.00001 0.00004 -0.00000 0.00004 2.07030 R21 2.08008 0.00001 -0.00003 0.00006 0.00002 2.08010 R22 2.07326 0.00001 -0.00005 0.00007 0.00001 2.07327 R23 2.06628 0.00001 -0.00001 0.00003 0.00002 2.06629 R24 2.27023 0.00029 0.00071 -0.00016 0.00055 2.27078 R25 2.27307 -0.00026 0.00051 -0.00067 -0.00015 2.27292 A1 1.94541 -0.00001 -0.00014 0.00016 0.00007 1.94548 A2 1.89012 0.00003 0.00008 0.00012 0.00018 1.89030 A3 1.87243 -0.00002 -0.00008 -0.00012 -0.00020 1.87223 A4 1.96326 -0.00001 0.00010 -0.00016 -0.00007 1.96319 A5 1.92222 0.00001 -0.00011 0.00007 -0.00006 1.92216 A6 1.86643 0.00000 0.00015 -0.00008 0.00008 1.86651 A7 2.03523 -0.00000 0.00039 -0.00021 0.00023 2.03547 A8 2.18860 -0.00001 -0.00036 0.00018 -0.00021 2.18839 A9 2.05935 0.00001 -0.00002 0.00003 -0.00002 2.05932 A10 2.03806 -0.00005 -0.00032 0.00010 -0.00024 2.03782 A11 2.13144 0.00000 0.00002 -0.00001 0.00005 2.13149 A12 2.11338 0.00004 0.00034 -0.00009 0.00024 2.11362 A13 2.05804 0.00007 -0.00009 0.00018 0.00009 2.05813 A14 1.93104 -0.00003 -0.00013 0.00006 -0.00006 1.93098 A15 1.95105 -0.00006 -0.00128 0.00024 -0.00105 1.95000 A16 1.98577 -0.00002 0.00067 -0.00025 0.00042 1.98619 A17 1.81465 -0.00005 -0.00063 -0.00022 -0.00085 1.81379 A18 1.68256 0.00008 0.00164 -0.00006 0.00158 1.68414 A19 2.10026 -0.00007 -0.00001 -0.00017 -0.00018 2.10008 A20 2.05911 -0.00002 -0.00033 0.00006 -0.00027 2.05883 A21 2.12285 0.00008 0.00027 0.00016 0.00043 2.12327 A22 2.08106 -0.00002 0.00006 -0.00005 0.00001 2.08107 A23 2.10898 0.00007 0.00021 0.00021 0.00042 2.10940 A24 2.09269 -0.00005 -0.00021 -0.00024 -0.00045 2.09224 A25 2.15867 -0.00001 -0.00009 0.00014 0.00005 2.15872 A26 2.06536 -0.00002 0.00007 -0.00026 -0.00018 2.06517 A27 2.05916 0.00003 0.00002 0.00011 0.00014 2.05929 A28 2.05384 -0.00002 -0.00015 -0.00005 -0.00020 2.05364 A29 2.11809 0.00002 -0.00000 0.00009 0.00010 2.11819 A30 2.11118 0.00000 0.00016 -0.00004 0.00010 2.11128 A31 1.95950 -0.00001 -0.00001 0.00004 0.00005 1.95955 A32 1.91508 0.00001 0.00007 -0.00001 0.00006 1.91514 A33 1.88140 -0.00001 -0.00008 0.00001 -0.00007 1.88133 A34 1.93220 -0.00001 0.00010 -0.00026 -0.00017 1.93203 A35 1.91952 0.00002 -0.00002 0.00027 0.00025 1.91976 A36 1.85241 -0.00001 -0.00008 -0.00005 -0.00013 1.85228 A37 1.94795 0.00001 0.00010 0.00015 0.00027 1.94822 A38 1.91420 0.00000 0.00008 -0.00006 0.00001 1.91420 A39 1.91650 0.00000 0.00009 -0.00012 -0.00004 1.91646 A40 1.91032 -0.00000 -0.00014 0.00009 -0.00006 1.91026 A41 1.91097 -0.00000 -0.00003 -0.00000 -0.00005 1.91092 A42 1.86191 -0.00000 -0.00010 -0.00006 -0.00016 1.86175 A43 2.02390 -0.00011 -0.00041 0.00005 -0.00036 2.02354 A44 1.96690 0.00010 0.00061 0.00010 0.00071 1.96761 A45 2.29238 0.00001 -0.00022 -0.00014 -0.00036 2.29202 D1 0.60789 -0.00003 -0.00149 0.00031 -0.00117 0.60671 D2 -2.53811 0.00001 -0.00027 -0.00034 -0.00061 -2.53872 D3 2.77651 -0.00003 -0.00140 0.00030 -0.00109 2.77542 D4 -0.36949 0.00001 -0.00018 -0.00035 -0.00053 -0.37002 D5 -1.49775 -0.00002 -0.00122 0.00021 -0.00102 -1.49877 D6 1.63944 0.00001 -0.00000 -0.00044 -0.00045 1.63898 D7 -0.97749 0.00002 0.00073 0.00014 0.00086 -0.97663 D8 1.14257 0.00002 0.00067 0.00030 0.00097 1.14354 D9 -3.09995 0.00001 0.00065 0.00013 0.00076 -3.09919 D10 -3.10432 -0.00000 0.00065 -0.00001 0.00063 -3.10370 D11 -0.98426 -0.00000 0.00059 0.00015 0.00074 -0.98352 D12 1.05640 -0.00001 0.00056 -0.00003 0.00053 1.05693 D13 1.09871 -0.00001 0.00048 0.00014 0.00062 1.09932 D14 -3.06442 -0.00001 0.00042 0.00031 0.00073 -3.06369 D15 -1.02375 -0.00001 0.00039 0.00013 0.00052 -1.02323 D16 3.02364 -0.00001 -0.00048 -0.00069 -0.00117 3.02247 D17 -0.14412 0.00002 0.00186 -0.00069 0.00118 -0.14294 D18 -0.11389 -0.00004 -0.00161 -0.00008 -0.00169 -0.11558 D19 3.00154 -0.00002 0.00074 -0.00008 0.00066 3.00220 D20 3.07954 0.00003 0.00084 -0.00052 0.00032 3.07986 D21 0.75120 0.00002 0.00004 -0.00040 -0.00035 0.75085 D22 -1.10226 -0.00003 -0.00119 -0.00048 -0.00167 -1.10393 D23 -0.03618 0.00000 -0.00148 -0.00053 -0.00200 -0.03818 D24 -2.36452 -0.00001 -0.00227 -0.00040 -0.00267 -2.36719 D25 2.06521 -0.00006 -0.00351 -0.00048 -0.00399 2.06122 D26 -3.09090 -0.00000 -0.00129 0.00059 -0.00071 -3.09160 D27 0.03856 -0.00001 -0.00140 0.00054 -0.00087 0.03769 D28 0.02342 0.00002 0.00115 0.00059 0.00174 0.02516 D29 -3.13031 0.00002 0.00104 0.00054 0.00158 -3.12873 D30 0.00813 -0.00001 0.00253 -0.00036 0.00217 0.01030 D31 3.10318 -0.00002 0.00082 0.00077 0.00159 3.10477 D32 2.31226 -0.00000 0.00299 -0.00035 0.00264 2.31490 D33 -0.87587 -0.00001 0.00128 0.00079 0.00206 -0.87381 D34 -2.16270 0.00006 0.00479 -0.00062 0.00417 -2.15853 D35 0.93235 0.00005 0.00308 0.00052 0.00360 0.93595 D36 -0.18085 -0.00003 -0.00139 -0.00123 -0.00263 -0.18348 D37 2.96489 0.00001 -0.00090 -0.00105 -0.00195 2.96294 D38 2.05745 -0.00001 -0.00278 -0.00101 -0.00378 2.05367 D39 -1.07999 0.00003 -0.00228 -0.00083 -0.00310 -1.08310 D40 -2.19267 -0.00002 -0.00167 -0.00134 -0.00301 -2.19568 D41 0.95308 0.00003 -0.00117 -0.00116 -0.00234 0.95074 D42 0.03077 -0.00001 -0.00325 0.00113 -0.00212 0.02865 D43 3.13973 -0.00003 -0.00102 -0.00187 -0.00290 3.13683 D44 -3.06255 -0.00001 -0.00146 -0.00005 -0.00151 -3.06406 D45 0.04640 -0.00003 0.00077 -0.00305 -0.00228 0.04413 D46 -0.04576 0.00004 0.00302 -0.00110 0.00192 -0.04384 D47 3.09829 0.00000 0.00165 -0.00081 0.00084 3.09913 D48 3.12816 0.00006 0.00080 0.00186 0.00267 3.13083 D49 -0.01098 0.00002 -0.00056 0.00216 0.00159 -0.00939 D50 0.01786 -0.00005 -0.00192 0.00021 -0.00170 0.01616 D51 -3.11165 -0.00004 -0.00181 0.00026 -0.00154 -3.11319 D52 -3.12617 -0.00001 -0.00056 -0.00008 -0.00063 -3.12680 D53 0.02751 -0.00001 -0.00045 -0.00003 -0.00047 0.02703 D54 -0.40709 -0.00000 0.00045 0.00005 0.00050 -0.40659 D55 -2.56355 0.00001 0.00027 0.00036 0.00063 -2.56292 D56 1.70969 0.00001 0.00037 0.00043 0.00079 1.71049 D57 2.72197 -0.00000 0.00033 0.00000 0.00033 2.72230 D58 0.56551 0.00000 0.00016 0.00031 0.00046 0.56597 D59 -1.44443 0.00001 0.00025 0.00037 0.00063 -1.44381 D60 0.87018 -0.00001 -0.00004 -0.00041 -0.00045 0.86973 D61 -1.25213 -0.00001 -0.00011 -0.00049 -0.00060 -1.25273 D62 2.99584 -0.00000 0.00012 -0.00047 -0.00035 2.99549 D63 3.01704 -0.00000 0.00012 -0.00058 -0.00046 3.01658 D64 0.89473 -0.00001 0.00005 -0.00066 -0.00061 0.89413 D65 -1.14049 0.00000 0.00028 -0.00064 -0.00036 -1.14085 D66 -1.22459 -0.00000 0.00007 -0.00064 -0.00057 -1.22516 D67 2.93629 -0.00001 0.00001 -0.00072 -0.00072 2.93557 D68 0.90107 0.00000 0.00023 -0.00070 -0.00047 0.90060 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014982 0.001800 NO RMS Displacement 0.002100 0.001200 NO Predicted change in Energy=-1.251601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040141 0.085982 0.018678 2 6 0 -0.088175 -0.098331 1.515275 3 6 0 1.233768 -0.063853 2.244039 4 6 0 1.180590 -0.087528 3.712741 5 6 0 2.447672 -0.134800 4.443758 6 6 0 3.641979 -0.143690 3.762873 7 6 0 3.632483 -0.071671 2.357034 8 6 0 2.440481 -0.040373 1.574623 9 6 0 2.501999 0.000674 0.063648 10 6 0 1.222935 -0.550230 -0.586682 11 1 0 1.186758 -1.639021 -0.456624 12 1 0 1.251889 -0.363771 -1.663713 13 1 0 3.382193 -0.550159 -0.285754 14 1 0 2.656829 1.047789 -0.238358 15 1 0 4.587195 -0.039157 1.835050 16 1 0 4.586395 -0.174182 4.296117 17 1 0 2.410412 -0.117011 5.529667 18 1 0 0.440586 -0.819347 4.061283 19 7 0 0.400730 1.285618 4.335523 20 8 0 0.178917 2.166320 3.548686 21 8 0 0.171732 1.196227 5.512909 22 8 0 -1.098881 -0.266828 2.172772 23 1 0 -0.959804 -0.323577 -0.407411 24 1 0 -0.050167 1.169587 -0.177805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508668 0.000000 3 C 2.568565 1.509907 0.000000 4 C 3.894404 2.537466 1.469854 0.000000 5 C 5.081268 3.873998 2.513436 1.463598 0.000000 6 C 5.256400 4.355203 2.848281 2.462540 1.374792 7 C 4.356710 3.814782 2.401387 2.801780 2.400455 8 C 2.930940 2.530016 1.380154 2.482156 2.870698 9 C 2.543968 2.970862 2.523228 3.881981 4.382541 10 C 1.538372 2.518222 2.872222 4.324456 5.194024 11 H 2.169523 2.808481 3.126811 4.448682 5.278857 12 H 2.168423 3.460086 3.919286 5.384018 6.227642 13 H 3.494242 3.935900 3.354412 4.587924 4.838816 14 H 2.874854 3.453095 3.069715 4.367999 4.833682 15 H 4.972635 4.686666 3.378365 3.890118 3.375213 16 H 6.306267 5.439710 3.932341 3.456494 2.144175 17 H 6.034684 4.728491 3.490367 2.194209 1.086693 18 H 4.170537 2.698447 2.121859 1.097564 2.154828 19 N 4.502071 3.179331 2.624754 1.697519 2.493847 20 O 4.103260 3.055281 2.790786 2.471861 3.353142 21 O 5.609288 4.210049 3.660770 2.430315 2.845104 22 O 2.426010 1.217465 2.342548 2.756744 4.213413 23 H 1.093193 2.123015 3.451000 4.648941 5.931304 24 H 1.101319 2.115556 3.005859 4.269829 5.412898 6 7 8 9 10 6 C 0.000000 7 C 1.407714 0.000000 8 C 2.498541 1.426189 0.000000 9 C 3.873584 2.557898 1.512784 0.000000 10 C 4.993563 3.834110 2.532510 1.537019 0.000000 11 H 5.105710 4.044110 2.872883 2.165442 1.097127 12 H 5.933700 4.681768 3.464701 2.163185 1.093436 13 H 4.077265 2.697392 2.146557 1.095555 2.180127 14 H 4.289521 2.990176 2.125513 1.100741 2.175097 15 H 2.149619 1.088577 2.162454 2.736328 4.176628 16 H 1.084989 2.163447 3.468340 4.721131 5.941044 17 H 2.153841 3.400164 3.955901 5.468053 6.245599 18 H 3.285495 3.694819 3.284792 4.571974 4.721025 19 N 3.588390 4.025032 3.679865 4.931058 5.317374 20 O 4.168311 4.284362 3.725734 4.715106 5.056766 21 O 4.111036 4.852207 4.710255 6.045985 6.431186 22 O 5.001933 4.738970 3.596685 4.181662 3.617420 23 H 6.212892 5.366070 3.945959 3.508719 2.201785 24 H 5.557479 4.639831 3.276939 2.817482 2.178472 11 12 13 14 15 11 H 0.000000 12 H 1.757148 0.000000 13 H 2.456573 2.543954 0.000000 14 H 3.070455 2.449080 1.755516 0.000000 15 H 4.401625 4.844686 2.492180 3.034269 0.000000 16 H 6.024270 6.831870 4.752369 5.077195 2.464768 17 H 6.296787 7.290252 5.911946 5.889618 4.288897 18 H 4.651895 5.800116 5.255688 5.185060 4.770658 19 N 5.668865 6.279793 5.797880 5.105579 5.053107 20 O 5.615948 5.892515 5.687105 4.661852 5.218581 21 O 6.686123 7.423223 6.854300 6.266963 5.877851 22 O 3.744434 4.500459 5.119048 4.652647 5.700645 23 H 2.518043 2.543914 4.349606 3.871596 5.989884 24 H 3.081558 2.500892 3.840608 2.710411 5.197862 16 17 18 19 20 16 H 0.000000 17 H 2.501963 0.000000 18 H 4.202276 2.555316 0.000000 19 N 4.433099 2.726201 2.123129 0.000000 20 O 5.046035 3.757321 3.040631 1.201645 0.000000 21 O 4.779943 2.595489 2.498408 1.202775 2.190732 22 O 6.069559 4.858634 2.498342 3.055555 3.073453 23 H 7.273638 6.830074 4.709151 5.189989 4.811130 24 H 6.581747 6.347047 4.708138 4.537279 3.864284 21 22 23 24 21 O 0.000000 22 O 3.861542 0.000000 23 H 6.216138 2.584551 0.000000 24 H 5.695101 2.947592 1.763433 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319818 -1.475555 0.128797 2 6 0 -0.906979 -1.338679 -0.382308 3 6 0 -0.271689 0.025436 -0.258138 4 6 0 1.151725 0.127093 -0.610320 5 6 0 1.773525 1.451576 -0.575285 6 6 0 1.038102 2.554240 -0.210129 7 6 0 -0.309253 2.389337 0.162836 8 6 0 -0.989207 1.135920 0.137864 9 6 0 -2.450123 1.035170 0.517451 10 6 0 -3.131919 -0.191051 -0.110217 11 1 0 -3.256567 -0.027991 -1.187975 12 1 0 -4.135823 -0.304213 0.308079 13 1 0 -2.970701 1.955972 0.232209 14 1 0 -2.509270 0.977965 1.615112 15 1 0 -0.866277 3.266324 0.487826 16 1 0 1.491383 3.539449 -0.176948 17 1 0 2.834029 1.522751 -0.801490 18 1 0 1.364815 -0.438150 -1.526693 19 7 0 2.122742 -0.807410 0.421863 20 8 0 1.577114 -1.254893 1.394488 21 8 0 3.258755 -0.896599 0.036911 22 8 0 -0.246624 -2.233592 -0.877569 23 1 0 -2.772874 -2.350702 -0.344414 24 1 0 -2.258054 -1.689790 1.207311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0421969 0.6673001 0.4589002 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.4966316505 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000367 0.000072 0.000641 Ang= 0.09 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) = -667.098401186 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040028 -0.000033452 0.000014982 2 6 -0.000112176 0.000031667 -0.000005396 3 6 0.000076288 0.000003649 0.000017977 4 6 -0.000047128 -0.000051722 -0.000057031 5 6 0.000036358 0.000028470 0.000028379 6 6 -0.000016008 0.000032691 -0.000008189 7 6 -0.000060611 0.000033423 -0.000001797 8 6 0.000017349 0.000004039 0.000016173 9 6 -0.000002426 -0.000002887 0.000009219 10 6 -0.000006748 0.000012975 0.000003229 11 1 0.000002437 -0.000002118 -0.000000964 12 1 -0.000002589 0.000000256 -0.000001430 13 1 -0.000000968 -0.000004201 -0.000006490 14 1 0.000007280 -0.000000346 0.000001579 15 1 0.000009524 -0.000028285 0.000007848 16 1 0.000005643 -0.000025757 -0.000007990 17 1 -0.000001091 0.000010400 -0.000005083 18 1 0.000011081 -0.000004185 0.000009613 19 7 -0.000053326 -0.000030874 0.000239788 20 8 0.000014913 0.000010662 -0.000056703 21 8 0.000049752 0.000004523 -0.000181974 22 8 0.000039639 0.000001663 -0.000014350 23 1 0.000001503 0.000000545 -0.000009424 24 1 -0.000008726 0.000008864 0.000008034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239788 RMS 0.000044978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187688 RMS 0.000020623 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.33D-06 DEPred=-1.25D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.6971D+00 4.2815D-02 Trust test= 1.06D+00 RLast= 1.43D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00211 0.00421 0.00624 0.00643 0.01173 Eigenvalues --- 0.01315 0.01627 0.01816 0.02018 0.02262 Eigenvalues --- 0.02552 0.02848 0.03271 0.03584 0.03819 Eigenvalues --- 0.04404 0.04676 0.05050 0.05651 0.06036 Eigenvalues --- 0.07437 0.07486 0.08095 0.08216 0.09332 Eigenvalues --- 0.09405 0.10590 0.12289 0.14733 0.15572 Eigenvalues --- 0.15988 0.16030 0.17539 0.19022 0.19610 Eigenvalues --- 0.20284 0.22214 0.23937 0.24147 0.24699 Eigenvalues --- 0.24844 0.25612 0.28278 0.28385 0.28850 Eigenvalues --- 0.29553 0.29778 0.30762 0.31838 0.31890 Eigenvalues --- 0.31926 0.31947 0.32002 0.32046 0.32070 Eigenvalues --- 0.33301 0.33380 0.34649 0.40552 0.46479 Eigenvalues --- 0.49520 0.52672 0.57368 0.89851 0.99079 Eigenvalues --- 1.01781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-3.42882876D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60855 0.53689 -0.13260 -0.02638 -0.00778 RFO-DIIS coefs: 0.02132 Iteration 1 RMS(Cart)= 0.00037255 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85097 -0.00001 0.00006 -0.00008 -0.00002 2.85095 R2 2.90710 -0.00001 0.00008 -0.00009 -0.00000 2.90710 R3 2.06583 0.00000 -0.00001 0.00001 0.00000 2.06584 R4 2.08119 0.00001 -0.00004 0.00005 0.00001 2.08120 R5 2.85331 0.00005 -0.00016 0.00018 0.00003 2.85334 R6 2.30068 -0.00004 0.00007 -0.00007 0.00000 2.30068 R7 2.77762 -0.00002 0.00011 -0.00011 -0.00000 2.77762 R8 2.60811 -0.00002 0.00003 -0.00007 -0.00004 2.60808 R9 2.76580 0.00002 -0.00003 0.00014 0.00011 2.76591 R10 2.07409 -0.00000 -0.00006 0.00004 -0.00002 2.07407 R11 3.20785 -0.00002 -0.00033 0.00002 -0.00032 3.20753 R12 2.59798 -0.00002 0.00005 -0.00006 -0.00001 2.59797 R13 2.05355 -0.00001 0.00002 -0.00002 0.00000 2.05356 R14 2.66019 -0.00002 0.00006 -0.00005 0.00001 2.66020 R15 2.05033 0.00000 -0.00001 0.00001 0.00000 2.05034 R16 2.69511 -0.00004 0.00007 -0.00009 -0.00002 2.69508 R17 2.05711 0.00000 -0.00001 0.00001 0.00001 2.05712 R18 2.85875 -0.00001 0.00005 -0.00008 -0.00003 2.85872 R19 2.90455 -0.00000 0.00001 -0.00002 -0.00001 2.90454 R20 2.07030 0.00000 0.00000 0.00001 0.00001 2.07031 R21 2.08010 0.00000 -0.00003 0.00003 0.00000 2.08010 R22 2.07327 0.00000 -0.00003 0.00003 0.00000 2.07327 R23 2.06629 0.00000 -0.00001 0.00001 0.00000 2.06630 R24 2.27078 0.00004 0.00009 0.00001 0.00010 2.27088 R25 2.27292 -0.00019 0.00027 -0.00037 -0.00010 2.27282 A1 1.94548 0.00002 -0.00006 0.00013 0.00009 1.94556 A2 1.89030 0.00000 -0.00004 0.00008 0.00003 1.89033 A3 1.87223 -0.00001 0.00004 -0.00013 -0.00009 1.87214 A4 1.96319 -0.00001 0.00006 -0.00011 -0.00005 1.96314 A5 1.92216 0.00000 -0.00002 0.00006 0.00004 1.92220 A6 1.86651 -0.00000 0.00002 -0.00005 -0.00003 1.86648 A7 2.03547 -0.00002 0.00008 -0.00012 -0.00002 2.03545 A8 2.18839 0.00002 -0.00007 0.00010 0.00001 2.18840 A9 2.05932 0.00000 -0.00000 0.00002 0.00000 2.05933 A10 2.03782 -0.00001 -0.00004 -0.00002 -0.00007 2.03776 A11 2.13149 0.00001 -0.00001 0.00003 0.00004 2.13153 A12 2.11362 0.00000 0.00005 -0.00001 0.00003 2.11366 A13 2.05813 0.00001 -0.00007 0.00008 0.00001 2.05814 A14 1.93098 0.00001 -0.00004 0.00016 0.00012 1.93110 A15 1.95000 -0.00002 -0.00012 -0.00010 -0.00022 1.94978 A16 1.98619 -0.00000 0.00008 -0.00014 -0.00005 1.98614 A17 1.81379 -0.00001 0.00007 -0.00020 -0.00014 1.81365 A18 1.68414 0.00001 0.00011 0.00019 0.00030 1.68445 A19 2.10008 -0.00002 0.00006 -0.00011 -0.00005 2.10003 A20 2.05883 0.00001 -0.00003 0.00003 -0.00000 2.05883 A21 2.12327 0.00001 -0.00005 0.00011 0.00006 2.12333 A22 2.08107 0.00000 0.00002 -0.00002 0.00000 2.08107 A23 2.10940 0.00001 -0.00007 0.00013 0.00006 2.10946 A24 2.09224 -0.00001 0.00009 -0.00013 -0.00005 2.09219 A25 2.15872 0.00002 -0.00005 0.00011 0.00006 2.15877 A26 2.06517 -0.00002 0.00009 -0.00019 -0.00009 2.06508 A27 2.05929 0.00000 -0.00004 0.00008 0.00004 2.05933 A28 2.05364 -0.00001 0.00001 -0.00005 -0.00003 2.05361 A29 2.11819 0.00000 -0.00004 0.00006 0.00003 2.11822 A30 2.11128 0.00000 0.00003 -0.00001 0.00001 2.11129 A31 1.95955 0.00000 -0.00003 0.00003 0.00001 1.95956 A32 1.91514 0.00001 0.00001 0.00003 0.00004 1.91517 A33 1.88133 -0.00001 -0.00001 -0.00001 -0.00002 1.88131 A34 1.93203 -0.00000 0.00010 -0.00014 -0.00003 1.93200 A35 1.91976 0.00000 -0.00010 0.00013 0.00003 1.91979 A36 1.85228 -0.00000 0.00002 -0.00004 -0.00002 1.85226 A37 1.94822 0.00000 -0.00005 0.00011 0.00006 1.94828 A38 1.91420 -0.00000 0.00003 -0.00003 -0.00001 1.91420 A39 1.91646 -0.00000 0.00005 -0.00006 -0.00001 1.91645 A40 1.91026 0.00000 -0.00004 0.00001 -0.00003 1.91023 A41 1.91092 -0.00000 0.00000 0.00000 0.00000 1.91093 A42 1.86175 0.00000 0.00002 -0.00004 -0.00002 1.86173 A43 2.02354 -0.00005 -0.00004 -0.00011 -0.00015 2.02339 A44 1.96761 0.00001 -0.00001 0.00011 0.00010 1.96771 A45 2.29202 0.00004 0.00004 0.00001 0.00005 2.29207 D1 0.60671 -0.00001 -0.00025 -0.00007 -0.00032 0.60640 D2 -2.53872 0.00000 -0.00001 -0.00015 -0.00016 -2.53888 D3 2.77542 -0.00001 -0.00024 -0.00006 -0.00029 2.77512 D4 -0.37002 0.00000 0.00000 -0.00014 -0.00013 -0.37015 D5 -1.49877 -0.00001 -0.00021 -0.00014 -0.00036 -1.49913 D6 1.63898 -0.00000 0.00002 -0.00022 -0.00020 1.63878 D7 -0.97663 -0.00000 0.00001 0.00017 0.00018 -0.97645 D8 1.14354 0.00000 -0.00006 0.00023 0.00017 1.14372 D9 -3.09919 -0.00000 0.00001 0.00014 0.00014 -3.09905 D10 -3.10370 -0.00001 0.00007 0.00004 0.00010 -3.10359 D11 -0.98352 -0.00000 -0.00001 0.00011 0.00010 -0.98342 D12 1.05693 -0.00001 0.00006 0.00001 0.00007 1.05700 D13 1.09932 -0.00000 0.00001 0.00014 0.00015 1.09947 D14 -3.06369 -0.00000 -0.00006 0.00020 0.00014 -3.06355 D15 -1.02323 -0.00000 0.00001 0.00010 0.00011 -1.02313 D16 3.02247 0.00000 0.00034 -0.00023 0.00010 3.02257 D17 -0.14294 0.00000 0.00040 0.00002 0.00041 -0.14253 D18 -0.11558 -0.00000 0.00012 -0.00016 -0.00005 -0.11563 D19 3.00220 -0.00000 0.00018 0.00009 0.00026 3.00246 D20 3.07986 0.00002 0.00023 0.00066 0.00089 3.08075 D21 0.75085 0.00001 0.00021 0.00062 0.00083 0.75168 D22 -1.10393 -0.00000 0.00016 0.00036 0.00052 -1.10341 D23 -0.03818 0.00002 0.00016 0.00042 0.00058 -0.03760 D24 -2.36719 0.00000 0.00015 0.00037 0.00052 -2.36667 D25 2.06122 -0.00000 0.00010 0.00011 0.00021 2.06143 D26 -3.09160 -0.00000 -0.00026 -0.00005 -0.00031 -3.09191 D27 0.03769 -0.00000 -0.00027 -0.00009 -0.00036 0.03734 D28 0.02516 -0.00000 -0.00019 0.00021 0.00002 0.02518 D29 -3.12873 -0.00000 -0.00020 0.00017 -0.00003 -3.12876 D30 0.01030 -0.00002 0.00019 -0.00095 -0.00076 0.00954 D31 3.10477 -0.00001 -0.00029 -0.00037 -0.00066 3.10411 D32 2.31490 -0.00000 0.00016 -0.00078 -0.00062 2.31428 D33 -0.87381 0.00001 -0.00033 -0.00020 -0.00052 -0.87433 D34 -2.15853 0.00000 0.00035 -0.00071 -0.00036 -2.15889 D35 0.93595 0.00001 -0.00014 -0.00013 -0.00027 0.93569 D36 -0.18348 0.00000 0.00023 -0.00004 0.00018 -0.18330 D37 2.96294 0.00001 0.00021 0.00016 0.00037 2.96331 D38 2.05367 -0.00001 0.00010 -0.00015 -0.00005 2.05362 D39 -1.08310 0.00000 0.00009 0.00006 0.00014 -1.08295 D40 -2.19568 -0.00001 0.00024 -0.00028 -0.00004 -2.19572 D41 0.95074 0.00000 0.00023 -0.00008 0.00015 0.95089 D42 0.02865 0.00001 -0.00050 0.00083 0.00033 0.02898 D43 3.13683 0.00002 0.00080 0.00000 0.00080 3.13763 D44 -3.06406 0.00000 0.00000 0.00023 0.00023 -3.06382 D45 0.04413 0.00002 0.00131 -0.00060 0.00071 0.04483 D46 -0.04384 0.00000 0.00049 -0.00018 0.00031 -0.04353 D47 3.09913 0.00001 0.00038 -0.00001 0.00037 3.09950 D48 3.13083 -0.00001 -0.00080 0.00064 -0.00016 3.13067 D49 -0.00939 0.00000 -0.00091 0.00081 -0.00010 -0.00949 D50 0.01616 -0.00001 -0.00013 -0.00035 -0.00049 0.01567 D51 -3.11319 -0.00001 -0.00012 -0.00032 -0.00044 -3.11363 D52 -3.12680 -0.00002 -0.00002 -0.00053 -0.00055 -3.12735 D53 0.02703 -0.00002 -0.00001 -0.00049 -0.00050 0.02654 D54 -0.40659 0.00000 -0.00003 0.00025 0.00022 -0.40637 D55 -2.56292 0.00000 -0.00015 0.00039 0.00024 -2.56269 D56 1.71049 0.00000 -0.00018 0.00043 0.00025 1.71074 D57 2.72230 0.00000 -0.00004 0.00021 0.00017 2.72247 D58 0.56597 0.00000 -0.00017 0.00035 0.00018 0.56615 D59 -1.44381 0.00000 -0.00019 0.00039 0.00020 -1.44361 D60 0.86973 -0.00001 0.00017 -0.00031 -0.00015 0.86959 D61 -1.25273 -0.00001 0.00020 -0.00035 -0.00016 -1.25288 D62 2.99549 -0.00001 0.00020 -0.00032 -0.00012 2.99537 D63 3.01658 0.00000 0.00024 -0.00036 -0.00012 3.01647 D64 0.89413 0.00000 0.00027 -0.00040 -0.00013 0.89400 D65 -1.14085 0.00000 0.00027 -0.00036 -0.00009 -1.14093 D66 -1.22516 -0.00000 0.00026 -0.00041 -0.00015 -1.22530 D67 2.93557 -0.00000 0.00029 -0.00045 -0.00016 2.93541 D68 0.90060 -0.00000 0.00030 -0.00041 -0.00012 0.90048 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.438749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040148 0.086181 0.018799 2 6 0 -0.088183 -0.098089 1.515388 3 6 0 1.233826 -0.064043 2.244083 4 6 0 1.180628 -0.087809 3.712782 5 6 0 2.447766 -0.134352 4.443865 6 6 0 3.642042 -0.143397 3.762935 7 6 0 3.632489 -0.071843 2.357069 8 6 0 2.440507 -0.040499 1.574652 9 6 0 2.502030 0.000596 0.063692 10 6 0 1.222871 -0.550039 -0.586667 11 1 0 1.186599 -1.638848 -0.456777 12 1 0 1.251810 -0.363435 -1.663675 13 1 0 3.382108 -0.550392 -0.285773 14 1 0 2.657085 1.047696 -0.238252 15 1 0 4.587233 -0.039807 1.835107 16 1 0 4.586504 -0.174100 4.296090 17 1 0 2.410488 -0.115990 5.529765 18 1 0 0.441050 -0.820001 4.061404 19 7 0 0.400467 1.285119 4.335211 20 8 0 0.178451 2.165519 3.548014 21 8 0 0.171668 1.196130 5.512614 22 8 0 -1.098897 -0.266392 2.172924 23 1 0 -0.959821 -0.323337 -0.407310 24 1 0 -0.050198 1.169802 -0.177615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508656 0.000000 3 C 2.568553 1.509922 0.000000 4 C 3.894365 2.537426 1.469854 0.000000 5 C 5.081295 3.874058 2.513490 1.463655 0.000000 6 C 5.256404 4.355238 2.848282 2.462552 1.374788 7 C 4.356688 3.814776 2.401335 2.801756 2.400458 8 C 2.930933 2.530040 1.380135 2.482163 2.870757 9 C 2.544014 2.970920 2.523218 3.881981 4.382587 10 C 1.538370 2.518285 2.872187 4.324431 5.194171 11 H 2.169518 2.808638 3.126802 4.448706 5.279237 12 H 2.168416 3.460120 3.919251 5.383988 6.227747 13 H 3.494256 3.935948 3.354374 4.587913 4.838963 14 H 2.875004 3.453198 3.069792 4.368062 4.833557 15 H 4.972675 4.686698 3.378341 3.890106 3.375185 16 H 6.306256 5.439741 3.932340 3.456542 2.144206 17 H 6.034669 4.728520 3.490406 2.194260 1.086695 18 H 4.170776 2.698785 2.121938 1.097552 2.154831 19 N 4.501444 3.178592 2.624412 1.697351 2.493619 20 O 4.102047 3.053946 2.790161 2.471638 3.352871 21 O 5.608819 4.209553 3.660534 2.430204 2.844824 22 O 2.426007 1.217465 2.342563 2.756681 4.213481 23 H 1.093194 2.123030 3.450972 4.648888 5.931379 24 H 1.101323 2.115479 3.005946 4.269860 5.412829 6 7 8 9 10 6 C 0.000000 7 C 1.407719 0.000000 8 C 2.498572 1.426177 0.000000 9 C 3.873598 2.557881 1.512770 0.000000 10 C 4.993674 3.834124 2.532501 1.537014 0.000000 11 H 5.106031 4.044207 2.872927 2.165416 1.097129 12 H 5.933778 4.681777 3.464685 2.163184 1.093437 13 H 4.077407 2.697464 2.146575 1.095559 2.180101 14 H 4.289329 2.990062 2.125487 1.100741 2.175113 15 H 2.149567 1.088580 2.162469 2.736351 4.176632 16 H 1.084991 2.163425 3.468340 4.721095 5.941100 17 H 2.153872 3.400182 3.955948 5.468082 6.245764 18 H 3.285304 3.694561 3.284720 4.571949 4.721090 19 N 3.588309 4.024967 3.679635 4.930765 5.316863 20 O 4.168183 4.284218 3.725261 4.714490 5.055754 21 O 4.110864 4.852062 4.710035 6.045712 6.430813 22 O 5.001976 4.738963 3.596712 4.181724 3.617514 23 H 6.212927 5.366036 3.945934 3.508730 2.201751 24 H 5.557433 4.639880 3.277023 2.817649 2.178505 11 12 13 14 15 11 H 0.000000 12 H 1.757137 0.000000 13 H 2.456469 2.543961 0.000000 14 H 3.070440 2.449065 1.755506 0.000000 15 H 4.401588 4.844715 2.492219 3.034296 0.000000 16 H 6.024499 6.831898 4.752435 5.076977 2.464644 17 H 6.297276 7.290359 5.912126 5.889397 4.288883 18 H 4.651916 5.800199 5.255517 5.185186 4.770318 19 N 5.668398 6.279263 5.797653 5.105415 5.053213 20 O 5.614973 5.891469 5.686609 4.661434 5.218704 21 O 6.685867 7.422807 6.854090 6.266721 5.877823 22 O 3.744657 4.500525 5.119107 4.652741 5.700661 23 H 2.517962 2.543888 4.349560 3.871733 5.989877 24 H 3.081577 2.500883 3.840767 2.710714 5.198074 16 17 18 19 20 16 H 0.000000 17 H 2.502074 0.000000 18 H 4.202030 2.555465 0.000000 19 N 4.433256 2.725849 2.123240 0.000000 20 O 5.046223 3.756942 3.040701 1.201697 0.000000 21 O 4.779983 2.595047 2.498672 1.202724 2.190756 22 O 6.069607 4.858681 2.498855 3.054630 3.071918 23 H 7.273648 6.830141 4.709408 5.189318 4.809850 24 H 6.581726 6.346843 4.708495 4.536738 3.863165 21 22 23 24 21 O 0.000000 22 O 3.860937 0.000000 23 H 6.215669 2.584607 0.000000 24 H 5.694613 2.947449 1.763416 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319635 -1.475515 0.128774 2 6 0 -0.906747 -1.338661 -0.382166 3 6 0 -0.271622 0.025575 -0.258310 4 6 0 1.151801 0.127215 -0.610457 5 6 0 1.773846 1.451626 -0.574658 6 6 0 1.038328 2.554286 -0.209697 7 6 0 -0.309193 2.389417 0.162699 8 6 0 -0.989157 1.136021 0.137702 9 6 0 -2.450082 1.035285 0.517205 10 6 0 -3.131800 -0.191061 -0.110290 11 1 0 -3.256514 -0.028095 -1.188056 12 1 0 -4.135685 -0.304254 0.308048 13 1 0 -2.970713 1.956003 0.231773 14 1 0 -2.509282 0.978296 1.614875 15 1 0 -0.866324 3.266523 0.487195 16 1 0 1.491481 3.539560 -0.176638 17 1 0 2.834495 1.522673 -0.800223 18 1 0 1.364927 -0.437531 -1.527113 19 7 0 2.122341 -0.807608 0.421609 20 8 0 1.576216 -1.255280 1.393933 21 8 0 3.258483 -0.896680 0.037173 22 8 0 -0.246279 -2.233613 -0.877204 23 1 0 -2.772671 -2.350669 -0.344446 24 1 0 -2.257896 -1.689783 1.207287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0422272 0.6674412 0.4589286 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.5286337649 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000039 0.000019 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) = -667.098401297 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036748 -0.000014030 0.000008552 2 6 -0.000104237 -0.000025944 -0.000009239 3 6 0.000051579 0.000005649 0.000016649 4 6 -0.000004771 0.000011104 -0.000031512 5 6 0.000026375 0.000004433 0.000003782 6 6 -0.000019698 0.000002396 -0.000009395 7 6 -0.000041321 0.000015194 0.000004089 8 6 0.000026526 -0.000003455 0.000014300 9 6 -0.000004172 0.000004301 0.000002926 10 6 -0.000007865 0.000008618 0.000004738 11 1 0.000000378 -0.000001386 0.000000220 12 1 -0.000002893 0.000000958 -0.000000211 13 1 -0.000000503 -0.000003154 -0.000000982 14 1 0.000005424 -0.000000481 0.000000044 15 1 0.000004675 -0.000016632 0.000002641 16 1 0.000002581 0.000000944 -0.000003104 17 1 -0.000000758 -0.000006107 -0.000006676 18 1 0.000000085 -0.000003644 0.000014313 19 7 -0.000030659 -0.000008858 0.000118518 20 8 0.000005455 0.000004499 0.000001829 21 8 0.000018972 0.000010148 -0.000108223 22 8 0.000044111 0.000006806 -0.000019231 23 1 -0.000000457 0.000001405 -0.000004996 24 1 -0.000005575 0.000007236 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118518 RMS 0.000026896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110054 RMS 0.000012698 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.11D-07 DEPred=-1.44D-07 R= 7.71D-01 Trust test= 7.71D-01 RLast= 2.99D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00213 0.00427 0.00631 0.00695 0.01210 Eigenvalues --- 0.01390 0.01769 0.01857 0.01999 0.02236 Eigenvalues --- 0.02522 0.02902 0.03273 0.03792 0.04273 Eigenvalues --- 0.04558 0.04786 0.05061 0.05650 0.06041 Eigenvalues --- 0.07335 0.07514 0.08109 0.08229 0.09320 Eigenvalues --- 0.09404 0.10394 0.12290 0.14724 0.15501 Eigenvalues --- 0.15950 0.16037 0.17748 0.19038 0.19512 Eigenvalues --- 0.20339 0.22215 0.23844 0.24233 0.24833 Eigenvalues --- 0.24930 0.25658 0.28250 0.28372 0.28782 Eigenvalues --- 0.29707 0.30378 0.30746 0.31823 0.31891 Eigenvalues --- 0.31931 0.31963 0.32006 0.32057 0.32163 Eigenvalues --- 0.33301 0.33379 0.34664 0.40870 0.46073 Eigenvalues --- 0.49759 0.52691 0.57492 0.87468 0.95652 Eigenvalues --- 1.00669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-8.88339810D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08409 0.07183 -0.12862 -0.05433 0.02472 RFO-DIIS coefs: 0.02387 -0.02155 Iteration 1 RMS(Cart)= 0.00025977 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85095 -0.00001 -0.00002 -0.00002 -0.00005 2.85090 R2 2.90710 -0.00001 0.00002 -0.00007 -0.00005 2.90705 R3 2.06584 0.00000 -0.00001 0.00002 0.00000 2.06584 R4 2.08120 0.00001 0.00000 0.00002 0.00002 2.08122 R5 2.85334 0.00005 -0.00003 0.00018 0.00014 2.85348 R6 2.30068 -0.00005 0.00001 -0.00006 -0.00005 2.30062 R7 2.77762 0.00000 -0.00001 -0.00003 -0.00005 2.77757 R8 2.60808 -0.00000 -0.00003 0.00003 -0.00001 2.60807 R9 2.76591 0.00001 0.00004 -0.00004 0.00000 2.76591 R10 2.07407 0.00001 0.00001 -0.00000 0.00001 2.07408 R11 3.20753 0.00001 0.00006 0.00011 0.00017 3.20770 R12 2.59797 -0.00002 -0.00009 0.00006 -0.00003 2.59794 R13 2.05356 -0.00001 0.00000 -0.00002 -0.00002 2.05354 R14 2.66020 -0.00002 0.00003 -0.00006 -0.00003 2.66018 R15 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R16 2.69508 -0.00004 0.00002 -0.00008 -0.00006 2.69502 R17 2.05712 0.00000 -0.00000 0.00001 0.00001 2.05713 R18 2.85872 -0.00000 -0.00004 0.00002 -0.00002 2.85870 R19 2.90454 -0.00000 -0.00001 -0.00001 -0.00001 2.90452 R20 2.07031 0.00000 0.00001 0.00000 0.00001 2.07031 R21 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 R22 2.07327 0.00000 0.00000 -0.00000 0.00000 2.07328 R23 2.06630 0.00000 0.00000 -0.00000 0.00000 2.06630 R24 2.27088 0.00000 0.00003 -0.00001 0.00002 2.27090 R25 2.27282 -0.00011 -0.00009 -0.00008 -0.00017 2.27265 A1 1.94556 0.00001 -0.00002 0.00009 0.00006 1.94562 A2 1.89033 -0.00000 0.00002 0.00002 0.00005 1.89038 A3 1.87214 -0.00000 0.00001 -0.00009 -0.00007 1.87207 A4 1.96314 -0.00001 -0.00003 -0.00002 -0.00005 1.96310 A5 1.92220 0.00000 -0.00001 0.00006 0.00005 1.92226 A6 1.86648 -0.00000 0.00003 -0.00008 -0.00005 1.86643 A7 2.03545 -0.00002 0.00001 -0.00012 -0.00012 2.03533 A8 2.18840 0.00002 -0.00001 0.00012 0.00011 2.18851 A9 2.05933 -0.00000 0.00000 -0.00000 0.00001 2.05934 A10 2.03776 0.00001 -0.00001 -0.00002 -0.00002 2.03774 A11 2.13153 -0.00000 0.00001 0.00002 0.00001 2.13155 A12 2.11366 -0.00000 0.00001 -0.00001 0.00000 2.11366 A13 2.05814 -0.00001 0.00003 0.00001 0.00003 2.05817 A14 1.93110 0.00001 0.00002 0.00008 0.00010 1.93120 A15 1.94978 0.00001 -0.00014 0.00016 0.00002 1.94980 A16 1.98614 -0.00000 0.00012 -0.00019 -0.00007 1.98607 A17 1.81365 -0.00000 -0.00015 0.00008 -0.00008 1.81358 A18 1.68445 -0.00000 0.00011 -0.00014 -0.00003 1.68442 A19 2.10003 -0.00000 -0.00003 -0.00001 -0.00004 2.09999 A20 2.05883 0.00000 0.00000 -0.00000 0.00000 2.05883 A21 2.12333 0.00000 0.00003 0.00002 0.00005 2.12338 A22 2.08107 0.00000 0.00001 -0.00001 0.00000 2.08108 A23 2.10946 0.00000 0.00004 0.00002 0.00006 2.10952 A24 2.09219 -0.00001 -0.00006 -0.00000 -0.00006 2.09213 A25 2.15877 0.00001 0.00003 0.00002 0.00004 2.15882 A26 2.06508 -0.00001 -0.00005 -0.00003 -0.00007 2.06501 A27 2.05933 -0.00000 0.00002 0.00001 0.00003 2.05936 A28 2.05361 -0.00000 -0.00004 0.00001 -0.00003 2.05357 A29 2.11822 0.00000 0.00004 0.00001 0.00005 2.11827 A30 2.11129 -0.00000 -0.00000 -0.00002 -0.00001 2.11128 A31 1.95956 0.00000 0.00005 -0.00000 0.00004 1.95960 A32 1.91517 0.00000 0.00002 -0.00002 0.00000 1.91517 A33 1.88131 -0.00000 -0.00004 0.00003 -0.00001 1.88131 A34 1.93200 -0.00000 -0.00004 -0.00001 -0.00006 1.93195 A35 1.91979 0.00000 0.00004 0.00002 0.00005 1.91985 A36 1.85226 -0.00000 -0.00002 -0.00001 -0.00003 1.85223 A37 1.94828 0.00001 0.00004 0.00004 0.00008 1.94836 A38 1.91420 -0.00000 -0.00002 -0.00000 -0.00002 1.91418 A39 1.91645 -0.00000 -0.00001 -0.00003 -0.00003 1.91642 A40 1.91023 0.00000 -0.00000 -0.00002 -0.00002 1.91021 A41 1.91093 -0.00000 0.00000 0.00001 0.00001 1.91094 A42 1.86173 0.00000 -0.00002 0.00000 -0.00002 1.86172 A43 2.02339 0.00000 -0.00004 -0.00004 -0.00008 2.02331 A44 1.96771 0.00000 0.00008 -0.00006 0.00002 1.96773 A45 2.29207 -0.00000 -0.00004 0.00010 0.00006 2.29213 D1 0.60640 0.00000 0.00024 0.00006 0.00030 0.60669 D2 -2.53888 0.00000 0.00012 0.00002 0.00014 -2.53874 D3 2.77512 0.00000 0.00020 0.00011 0.00031 2.77544 D4 -0.37015 -0.00000 0.00008 0.00007 0.00015 -0.37000 D5 -1.49913 -0.00000 0.00026 -0.00001 0.00025 -1.49888 D6 1.63878 -0.00001 0.00014 -0.00005 0.00009 1.63887 D7 -0.97645 -0.00000 -0.00000 0.00000 0.00001 -0.97645 D8 1.14372 -0.00000 0.00001 0.00000 0.00001 1.14373 D9 -3.09905 -0.00000 -0.00003 -0.00001 -0.00004 -3.09908 D10 -3.10359 -0.00000 0.00001 -0.00008 -0.00006 -3.10366 D11 -0.98342 -0.00000 0.00002 -0.00008 -0.00006 -0.98348 D12 1.05700 -0.00000 -0.00001 -0.00009 -0.00011 1.05689 D13 1.09947 -0.00000 -0.00001 -0.00001 -0.00001 1.09946 D14 -3.06355 0.00000 0.00001 -0.00001 -0.00000 -3.06355 D15 -1.02313 -0.00000 -0.00003 -0.00002 -0.00005 -1.02318 D16 3.02257 -0.00000 -0.00038 0.00003 -0.00035 3.02222 D17 -0.14253 -0.00001 -0.00027 -0.00013 -0.00040 -0.14292 D18 -0.11563 -0.00000 -0.00027 0.00007 -0.00020 -0.11583 D19 3.00246 -0.00000 -0.00016 -0.00009 -0.00025 3.00221 D20 3.08075 -0.00001 0.00001 -0.00009 -0.00008 3.08067 D21 0.75168 -0.00000 -0.00023 0.00011 -0.00011 0.75157 D22 -1.10341 -0.00001 -0.00030 0.00016 -0.00014 -1.10355 D23 -0.03760 -0.00000 -0.00010 0.00007 -0.00003 -0.03763 D24 -2.36667 0.00000 -0.00033 0.00027 -0.00006 -2.36673 D25 2.06143 -0.00000 -0.00041 0.00031 -0.00009 2.06133 D26 -3.09191 0.00001 0.00015 0.00005 0.00020 -3.09171 D27 0.03734 0.00001 0.00002 0.00011 0.00013 0.03746 D28 0.02518 0.00000 0.00026 -0.00012 0.00014 0.02532 D29 -3.12876 0.00000 0.00013 -0.00006 0.00008 -3.12869 D30 0.00954 0.00000 -0.00009 0.00009 0.00000 0.00954 D31 3.10411 0.00001 -0.00011 0.00035 0.00025 3.10435 D32 2.31428 -0.00000 0.00011 0.00000 0.00011 2.31439 D33 -0.87433 0.00000 0.00009 0.00027 0.00035 -0.87398 D34 -2.15889 -0.00001 0.00020 -0.00019 0.00001 -2.15888 D35 0.93569 -0.00001 0.00018 0.00008 0.00026 0.93594 D36 -0.18330 -0.00000 -0.00059 -0.00010 -0.00070 -0.18400 D37 2.96331 0.00000 -0.00057 -0.00002 -0.00058 2.96273 D38 2.05362 -0.00000 -0.00075 0.00006 -0.00070 2.05293 D39 -1.08295 0.00000 -0.00073 0.00015 -0.00058 -1.08353 D40 -2.19572 -0.00001 -0.00063 -0.00017 -0.00080 -2.19652 D41 0.95089 -0.00001 -0.00060 -0.00008 -0.00068 0.95021 D42 0.02898 -0.00000 0.00010 -0.00019 -0.00009 0.02889 D43 3.13763 0.00000 0.00008 0.00011 0.00019 3.13783 D44 -3.06382 -0.00000 0.00012 -0.00046 -0.00034 -3.06416 D45 0.04483 -0.00000 0.00010 -0.00016 -0.00006 0.04478 D46 -0.04353 0.00000 0.00007 0.00014 0.00021 -0.04331 D47 3.09950 0.00001 0.00019 0.00024 0.00043 3.09993 D48 3.13067 -0.00000 0.00009 -0.00016 -0.00007 3.13060 D49 -0.00949 0.00000 0.00021 -0.00006 0.00015 -0.00934 D50 0.01567 -0.00000 -0.00026 0.00002 -0.00024 0.01543 D51 -3.11363 -0.00000 -0.00013 -0.00004 -0.00017 -3.11380 D52 -3.12735 -0.00001 -0.00038 -0.00008 -0.00046 -3.12781 D53 0.02654 -0.00001 -0.00025 -0.00014 -0.00039 0.02615 D54 -0.40637 0.00000 0.00022 0.00002 0.00024 -0.40612 D55 -2.56269 0.00000 0.00023 0.00005 0.00029 -2.56240 D56 1.71074 0.00000 0.00027 0.00006 0.00033 1.71106 D57 2.72247 0.00000 0.00009 0.00008 0.00017 2.72264 D58 0.56615 0.00000 0.00010 0.00011 0.00021 0.56637 D59 -1.44361 0.00000 0.00014 0.00012 0.00026 -1.44335 D60 0.86959 -0.00000 -0.00023 -0.00009 -0.00032 0.86927 D61 -1.25288 -0.00000 -0.00023 -0.00010 -0.00033 -1.25321 D62 2.99537 -0.00000 -0.00021 -0.00010 -0.00030 2.99507 D63 3.01647 -0.00000 -0.00020 -0.00013 -0.00033 3.01613 D64 0.89400 -0.00000 -0.00020 -0.00014 -0.00034 0.89366 D65 -1.14093 -0.00000 -0.00018 -0.00014 -0.00032 -1.14125 D66 -1.22530 -0.00000 -0.00023 -0.00014 -0.00037 -1.22567 D67 2.93541 -0.00000 -0.00023 -0.00015 -0.00038 2.93504 D68 0.90048 -0.00000 -0.00021 -0.00014 -0.00035 0.90013 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.327207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5384 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2175 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4699 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3801 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4637 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,19) 1.6974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3748 -DE/DX = 0.0 ! ! R13 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4077 -DE/DX = 0.0 ! ! R15 R(6,16) 1.085 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4262 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0886 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5128 -DE/DX = 0.0 ! ! R19 R(9,10) 1.537 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0956 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1007 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0971 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R24 R(19,20) 1.2017 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2027 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 111.4725 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.308 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.2658 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.4798 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.1342 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.9414 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6227 -DE/DX = 0.0 ! ! A8 A(1,2,22) 125.3861 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.9908 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.7548 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1277 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.1035 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.9227 -DE/DX = 0.0 ! ! A14 A(3,4,18) 110.644 -DE/DX = 0.0 ! ! A15 A(3,4,19) 111.7141 -DE/DX = 0.0 ! ! A16 A(5,4,18) 113.7972 -DE/DX = 0.0 ! ! A17 A(5,4,19) 103.9147 -DE/DX = 0.0 ! ! A18 A(18,4,19) 96.5116 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.323 -DE/DX = 0.0 ! ! A20 A(4,5,17) 117.9623 -DE/DX = 0.0 ! ! A21 A(6,5,17) 121.6579 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.2366 -DE/DX = 0.0 ! ! A23 A(5,6,16) 120.8629 -DE/DX = 0.0 ! ! A24 A(7,6,16) 119.8737 -DE/DX = 0.0 ! ! A25 A(6,7,8) 123.6886 -DE/DX = 0.0 ! ! A26 A(6,7,15) 118.3204 -DE/DX = 0.0 ! ! A27 A(8,7,15) 117.991 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.663 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.3651 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.9681 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.2746 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.7313 -DE/DX = 0.0 ! ! A33 A(8,9,14) 107.7914 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.6955 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.996 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.1266 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.6281 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.6755 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.8045 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.4481 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.4881 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6695 -DE/DX = 0.0 ! ! A43 A(4,19,20) 115.9317 -DE/DX = 0.0 ! ! A44 A(4,19,21) 112.7416 -DE/DX = 0.0 ! ! A45 A(20,19,21) 131.3259 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 34.7439 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -145.467 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 159.0028 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -21.208 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -85.8938 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 93.8953 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.9466 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 65.5301 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -177.5623 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -177.8227 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -56.3459 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 60.5616 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 62.9949 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -175.5284 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -58.6208 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 173.1803 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -8.1662 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -6.625 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 172.0285 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 176.5141 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 43.0681 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -63.2206 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -2.1542 -DE/DX = 0.0 ! ! D24 D(8,3,4,18) -135.6002 -DE/DX = 0.0 ! ! D25 D(8,3,4,19) 118.1111 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -177.1534 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) 2.1392 -DE/DX = 0.0 ! ! D28 D(4,3,8,7) 1.4424 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -179.265 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 0.5464 -DE/DX = 0.0 ! ! D31 D(3,4,5,17) 177.8523 -DE/DX = 0.0 ! ! D32 D(18,4,5,6) 132.5986 -DE/DX = 0.0 ! ! D33 D(18,4,5,17) -50.0954 -DE/DX = 0.0 ! ! D34 D(19,4,5,6) -123.6951 -DE/DX = 0.0 ! ! D35 D(19,4,5,17) 53.6108 -DE/DX = 0.0 ! ! D36 D(3,4,19,20) -10.5023 -DE/DX = 0.0 ! ! D37 D(3,4,19,21) 169.7852 -DE/DX = 0.0 ! ! D38 D(5,4,19,20) 117.6639 -DE/DX = 0.0 ! ! D39 D(5,4,19,21) -62.0485 -DE/DX = 0.0 ! ! D40 D(18,4,19,20) -125.8055 -DE/DX = 0.0 ! ! D41 D(18,4,19,21) 54.4821 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 1.6602 -DE/DX = 0.0 ! ! D43 D(4,5,6,16) 179.7731 -DE/DX = 0.0 ! ! D44 D(17,5,6,7) -175.5442 -DE/DX = 0.0 ! ! D45 D(17,5,6,16) 2.5687 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -2.4938 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) 177.5884 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) 179.3742 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) -0.5436 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) 0.8979 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -178.3976 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) -179.184 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) 1.5205 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -23.283 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -146.831 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 98.018 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 155.9863 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 32.4382 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -82.7127 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 49.8236 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -71.7848 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 171.6222 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 172.8307 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 51.2224 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -65.3707 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -70.2048 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 168.1869 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 51.5938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040148 0.086181 0.018799 2 6 0 -0.088183 -0.098089 1.515388 3 6 0 1.233826 -0.064043 2.244083 4 6 0 1.180628 -0.087809 3.712782 5 6 0 2.447766 -0.134352 4.443865 6 6 0 3.642042 -0.143397 3.762935 7 6 0 3.632489 -0.071843 2.357069 8 6 0 2.440507 -0.040499 1.574652 9 6 0 2.502030 0.000596 0.063692 10 6 0 1.222871 -0.550039 -0.586667 11 1 0 1.186599 -1.638848 -0.456777 12 1 0 1.251810 -0.363435 -1.663675 13 1 0 3.382108 -0.550392 -0.285773 14 1 0 2.657085 1.047696 -0.238252 15 1 0 4.587233 -0.039807 1.835107 16 1 0 4.586504 -0.174100 4.296090 17 1 0 2.410488 -0.115990 5.529765 18 1 0 0.441050 -0.820001 4.061404 19 7 0 0.400467 1.285119 4.335211 20 8 0 0.178451 2.165519 3.548014 21 8 0 0.171668 1.196130 5.512614 22 8 0 -1.098897 -0.266392 2.172924 23 1 0 -0.959821 -0.323337 -0.407310 24 1 0 -0.050198 1.169802 -0.177615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508656 0.000000 3 C 2.568553 1.509922 0.000000 4 C 3.894365 2.537426 1.469854 0.000000 5 C 5.081295 3.874058 2.513490 1.463655 0.000000 6 C 5.256404 4.355238 2.848282 2.462552 1.374788 7 C 4.356688 3.814776 2.401335 2.801756 2.400458 8 C 2.930933 2.530040 1.380135 2.482163 2.870757 9 C 2.544014 2.970920 2.523218 3.881981 4.382587 10 C 1.538370 2.518285 2.872187 4.324431 5.194171 11 H 2.169518 2.808638 3.126802 4.448706 5.279237 12 H 2.168416 3.460120 3.919251 5.383988 6.227747 13 H 3.494256 3.935948 3.354374 4.587913 4.838963 14 H 2.875004 3.453198 3.069792 4.368062 4.833557 15 H 4.972675 4.686698 3.378341 3.890106 3.375185 16 H 6.306256 5.439741 3.932340 3.456542 2.144206 17 H 6.034669 4.728520 3.490406 2.194260 1.086695 18 H 4.170776 2.698785 2.121938 1.097552 2.154831 19 N 4.501444 3.178592 2.624412 1.697351 2.493619 20 O 4.102047 3.053946 2.790161 2.471638 3.352871 21 O 5.608819 4.209553 3.660534 2.430204 2.844824 22 O 2.426007 1.217465 2.342563 2.756681 4.213481 23 H 1.093194 2.123030 3.450972 4.648888 5.931379 24 H 1.101323 2.115479 3.005946 4.269860 5.412829 6 7 8 9 10 6 C 0.000000 7 C 1.407719 0.000000 8 C 2.498572 1.426177 0.000000 9 C 3.873598 2.557881 1.512770 0.000000 10 C 4.993674 3.834124 2.532501 1.537014 0.000000 11 H 5.106031 4.044207 2.872927 2.165416 1.097129 12 H 5.933778 4.681777 3.464685 2.163184 1.093437 13 H 4.077407 2.697464 2.146575 1.095559 2.180101 14 H 4.289329 2.990062 2.125487 1.100741 2.175113 15 H 2.149567 1.088580 2.162469 2.736351 4.176632 16 H 1.084991 2.163425 3.468340 4.721095 5.941100 17 H 2.153872 3.400182 3.955948 5.468082 6.245764 18 H 3.285304 3.694561 3.284720 4.571949 4.721090 19 N 3.588309 4.024967 3.679635 4.930765 5.316863 20 O 4.168183 4.284218 3.725261 4.714490 5.055754 21 O 4.110864 4.852062 4.710035 6.045712 6.430813 22 O 5.001976 4.738963 3.596712 4.181724 3.617514 23 H 6.212927 5.366036 3.945934 3.508730 2.201751 24 H 5.557433 4.639880 3.277023 2.817649 2.178505 11 12 13 14 15 11 H 0.000000 12 H 1.757137 0.000000 13 H 2.456469 2.543961 0.000000 14 H 3.070440 2.449065 1.755506 0.000000 15 H 4.401588 4.844715 2.492219 3.034296 0.000000 16 H 6.024499 6.831898 4.752435 5.076977 2.464644 17 H 6.297276 7.290359 5.912126 5.889397 4.288883 18 H 4.651916 5.800199 5.255517 5.185186 4.770318 19 N 5.668398 6.279263 5.797653 5.105415 5.053213 20 O 5.614973 5.891469 5.686609 4.661434 5.218704 21 O 6.685867 7.422807 6.854090 6.266721 5.877823 22 O 3.744657 4.500525 5.119107 4.652741 5.700661 23 H 2.517962 2.543888 4.349560 3.871733 5.989877 24 H 3.081577 2.500883 3.840767 2.710714 5.198074 16 17 18 19 20 16 H 0.000000 17 H 2.502074 0.000000 18 H 4.202030 2.555465 0.000000 19 N 4.433256 2.725849 2.123240 0.000000 20 O 5.046223 3.756942 3.040701 1.201697 0.000000 21 O 4.779983 2.595047 2.498672 1.202724 2.190756 22 O 6.069607 4.858681 2.498855 3.054630 3.071918 23 H 7.273648 6.830141 4.709408 5.189318 4.809850 24 H 6.581726 6.346843 4.708495 4.536738 3.863165 21 22 23 24 21 O 0.000000 22 O 3.860937 0.000000 23 H 6.215669 2.584607 0.000000 24 H 5.694613 2.947449 1.763416 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319635 -1.475515 0.128774 2 6 0 -0.906747 -1.338661 -0.382166 3 6 0 -0.271622 0.025575 -0.258310 4 6 0 1.151801 0.127215 -0.610457 5 6 0 1.773846 1.451626 -0.574658 6 6 0 1.038328 2.554286 -0.209697 7 6 0 -0.309193 2.389417 0.162699 8 6 0 -0.989157 1.136021 0.137702 9 6 0 -2.450082 1.035285 0.517205 10 6 0 -3.131800 -0.191061 -0.110290 11 1 0 -3.256514 -0.028095 -1.188056 12 1 0 -4.135685 -0.304254 0.308048 13 1 0 -2.970713 1.956003 0.231773 14 1 0 -2.509282 0.978296 1.614875 15 1 0 -0.866324 3.266523 0.487195 16 1 0 1.491481 3.539560 -0.176638 17 1 0 2.834495 1.522673 -0.800223 18 1 0 1.364927 -0.437531 -1.527113 19 7 0 2.122341 -0.807608 0.421609 20 8 0 1.576216 -1.255280 1.393933 21 8 0 3.258483 -0.896680 0.037173 22 8 0 -0.246279 -2.233613 -0.877204 23 1 0 -2.772671 -2.350669 -0.344446 24 1 0 -2.257896 -1.689783 1.207287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0422272 0.6674412 0.4589286 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.38530 -19.38443 -19.30988 -14.76852 -10.44357 Alpha occ. eigenvalues -- -10.43993 -10.43966 -10.43519 -10.41934 -10.41468 Alpha occ. eigenvalues -- -10.40804 -10.35979 -10.34064 -10.33959 -1.42627 Alpha occ. eigenvalues -- -1.26721 -1.20858 -1.08115 -1.00357 -0.98260 Alpha occ. eigenvalues -- -0.93611 -0.89204 -0.86182 -0.80990 -0.80075 Alpha occ. eigenvalues -- -0.77404 -0.72977 -0.72544 -0.72112 -0.69735 Alpha occ. eigenvalues -- -0.68385 -0.67532 -0.65442 -0.63230 -0.62032 Alpha occ. eigenvalues -- -0.60140 -0.58762 -0.58346 -0.57581 -0.56815 Alpha occ. eigenvalues -- -0.55858 -0.53137 -0.51029 -0.50219 -0.49563 Alpha occ. eigenvalues -- -0.49240 -0.48871 -0.47160 -0.45630 -0.41464 Alpha virt. eigenvalues -- -0.33649 -0.23822 -0.22226 -0.15636 -0.14548 Alpha virt. eigenvalues -- -0.08054 -0.05616 -0.04363 -0.02225 -0.01511 Alpha virt. eigenvalues -- -0.00137 0.00370 0.00489 0.02019 0.03216 Alpha virt. eigenvalues -- 0.03762 0.04277 0.04907 0.07379 0.08323 Alpha virt. eigenvalues -- 0.09593 0.09989 0.10636 0.13539 0.15570 Alpha virt. eigenvalues -- 0.19937 0.20607 0.23256 0.28663 0.30738 Alpha virt. eigenvalues -- 0.31149 0.32135 0.32732 0.35354 0.36126 Alpha virt. eigenvalues -- 0.37564 0.38356 0.38948 0.39983 0.40401 Alpha virt. eigenvalues -- 0.41524 0.42689 0.44503 0.45944 0.46706 Alpha virt. eigenvalues -- 0.48621 0.50947 0.52371 0.53578 0.54004 Alpha virt. eigenvalues -- 0.57865 0.58400 0.58986 0.61040 0.62280 Alpha virt. eigenvalues -- 0.63242 0.63559 0.65074 0.66396 0.66849 Alpha virt. eigenvalues -- 0.68284 0.69405 0.70076 0.71912 0.72801 Alpha virt. eigenvalues -- 0.74114 0.75119 0.75734 0.77524 0.79025 Alpha virt. eigenvalues -- 0.79655 0.80798 0.81543 0.82468 0.85452 Alpha virt. eigenvalues -- 0.87218 0.88275 0.90414 0.92713 0.95286 Alpha virt. eigenvalues -- 0.95671 0.96354 0.98107 1.00709 1.03732 Alpha virt. eigenvalues -- 1.05516 1.06930 1.11702 1.18284 1.19163 Alpha virt. eigenvalues -- 1.20601 1.22001 1.24136 1.25986 1.27620 Alpha virt. eigenvalues -- 1.29232 1.30378 1.34877 1.39356 1.42055 Alpha virt. eigenvalues -- 1.43364 1.46250 1.47203 1.51596 1.54162 Alpha virt. eigenvalues -- 1.55098 1.56255 1.59037 1.61440 1.62298 Alpha virt. eigenvalues -- 1.63571 1.64820 1.66068 1.68503 1.69735 Alpha virt. eigenvalues -- 1.70171 1.72137 1.72622 1.75490 1.75970 Alpha virt. eigenvalues -- 1.77300 1.80115 1.82280 1.83013 1.84199 Alpha virt. eigenvalues -- 1.87279 1.88592 1.92877 1.93260 1.96377 Alpha virt. eigenvalues -- 1.97614 2.00451 2.01670 2.03604 2.05704 Alpha virt. eigenvalues -- 2.07840 2.09809 2.13988 2.16222 2.20932 Alpha virt. eigenvalues -- 2.22622 2.24419 2.25833 2.28939 2.30321 Alpha virt. eigenvalues -- 2.36291 2.39635 2.39894 2.42664 2.44685 Alpha virt. eigenvalues -- 2.45027 2.47171 2.49754 2.53977 2.56077 Alpha virt. eigenvalues -- 2.57949 2.61756 2.64004 2.68639 2.71920 Alpha virt. eigenvalues -- 2.73935 2.81631 2.85862 2.88310 2.98417 Alpha virt. eigenvalues -- 3.12436 3.48072 3.64879 3.70891 3.86264 Alpha virt. eigenvalues -- 3.89691 3.94684 4.02227 4.05803 4.14170 Alpha virt. eigenvalues -- 4.20244 4.28109 4.33453 4.48074 4.55442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280932 0.362160 -0.124806 0.008472 0.000015 -0.000036 2 C 0.362160 4.539680 0.241301 -0.045081 0.005807 -0.000420 3 C -0.124806 0.241301 5.259829 0.261356 -0.037297 -0.031154 4 C 0.008472 -0.045081 0.261356 5.504896 0.321999 -0.025551 5 C 0.000015 0.005807 -0.037297 0.321999 4.966189 0.538068 6 C -0.000036 -0.000420 -0.031154 -0.025551 0.538068 4.857416 7 C 0.000089 0.005608 -0.001757 -0.050127 -0.011494 0.462989 8 C -0.016424 -0.017298 0.520187 -0.042358 -0.026835 -0.026638 9 C -0.039897 -0.021521 -0.055196 0.006883 -0.000404 0.005877 10 C 0.319224 -0.024609 -0.000904 -0.000485 -0.000015 -0.000157 11 H -0.041057 -0.002465 0.001250 -0.000127 -0.000004 0.000002 12 H -0.025815 0.002747 0.000332 0.000016 0.000000 0.000001 13 H 0.003922 0.000281 0.003022 -0.000171 0.000007 0.000232 14 H -0.003355 0.000370 -0.002479 -0.000220 0.000035 -0.000210 15 H 0.000018 -0.000048 0.005049 0.000081 0.004833 -0.038183 16 H -0.000000 0.000002 0.000059 0.004428 -0.036967 0.371363 17 H 0.000001 -0.000057 0.003315 -0.040893 0.358119 -0.024729 18 H 0.000508 -0.002032 -0.031152 0.342309 -0.021812 0.000455 19 N -0.000129 -0.003756 -0.017628 0.166070 -0.029909 0.001413 20 O -0.000247 0.005582 -0.000215 -0.083538 -0.001107 0.000176 21 O -0.000001 0.000074 0.004158 -0.091867 -0.000057 0.000573 22 O -0.071142 0.547446 -0.093539 0.007525 0.001297 -0.000033 23 H 0.359117 -0.023463 0.005669 -0.000144 0.000001 -0.000000 24 H 0.360249 -0.029196 0.002530 -0.000265 -0.000004 0.000003 7 8 9 10 11 12 1 C 0.000089 -0.016424 -0.039897 0.319224 -0.041057 -0.025815 2 C 0.005608 -0.017298 -0.021521 -0.024609 -0.002465 0.002747 3 C -0.001757 0.520187 -0.055196 -0.000904 0.001250 0.000332 4 C -0.050127 -0.042358 0.006883 -0.000485 -0.000127 0.000016 5 C -0.011494 -0.026835 -0.000404 -0.000015 -0.000004 0.000000 6 C 0.462989 -0.026638 0.005877 -0.000157 0.000002 0.000001 7 C 5.011870 0.432976 -0.062281 0.003720 -0.000081 -0.000123 8 C 0.432976 4.799020 0.361805 -0.030819 -0.002461 0.003725 9 C -0.062281 0.361805 5.160429 0.344027 -0.041371 -0.026766 10 C 0.003720 -0.030819 0.344027 5.049695 0.384793 0.375854 11 H -0.000081 -0.002461 -0.041371 0.384793 0.544660 -0.027619 12 H -0.000123 0.003725 -0.026766 0.375854 -0.027619 0.509909 13 H -0.003019 -0.036164 0.373622 -0.028592 -0.003881 -0.001671 14 H -0.001436 -0.028930 0.361097 -0.028974 0.004671 -0.004230 15 H 0.359945 -0.036715 -0.005183 0.000086 -0.000004 -0.000002 16 H -0.032326 0.003233 -0.000079 0.000001 0.000000 -0.000000 17 H 0.003695 0.000423 0.000005 -0.000000 -0.000000 0.000000 18 H 0.000290 0.001417 -0.000111 -0.000039 -0.000008 0.000000 19 N -0.001018 0.001449 -0.000010 0.000003 0.000001 -0.000000 20 O 0.000189 -0.000878 -0.000022 0.000011 -0.000000 0.000000 21 O 0.000009 -0.000064 0.000000 0.000000 -0.000000 -0.000000 22 O -0.000085 0.004315 0.000194 0.001821 0.000080 -0.000051 23 H 0.000007 0.000127 0.003630 -0.025492 -0.002766 -0.002151 24 H -0.000048 -0.000915 -0.001996 -0.036136 0.004682 -0.004417 13 14 15 16 17 18 1 C 0.003922 -0.003355 0.000018 -0.000000 0.000001 0.000508 2 C 0.000281 0.000370 -0.000048 0.000002 -0.000057 -0.002032 3 C 0.003022 -0.002479 0.005049 0.000059 0.003315 -0.031152 4 C -0.000171 -0.000220 0.000081 0.004428 -0.040893 0.342309 5 C 0.000007 0.000035 0.004833 -0.036967 0.358119 -0.021812 6 C 0.000232 -0.000210 -0.038183 0.371363 -0.024729 0.000455 7 C -0.003019 -0.001436 0.359945 -0.032326 0.003695 0.000290 8 C -0.036164 -0.028930 -0.036715 0.003233 0.000423 0.001417 9 C 0.373622 0.361097 -0.005183 -0.000079 0.000005 -0.000111 10 C -0.028592 -0.028974 0.000086 0.000001 -0.000000 -0.000039 11 H -0.003881 0.004671 -0.000004 0.000000 -0.000000 -0.000008 12 H -0.001671 -0.004230 -0.000002 -0.000000 0.000000 0.000000 13 H 0.518452 -0.026759 0.003593 -0.000005 -0.000000 0.000003 14 H -0.026759 0.516016 0.000594 0.000001 -0.000000 -0.000003 15 H 0.003593 0.000594 0.476717 -0.004064 -0.000105 0.000014 16 H -0.000005 0.000001 -0.004064 0.467748 -0.003698 -0.000097 17 H -0.000000 -0.000000 -0.000105 -0.003698 0.444756 -0.000944 18 H 0.000003 -0.000003 0.000014 -0.000097 -0.000944 0.414529 19 N -0.000000 0.000008 0.000000 -0.000019 -0.003516 -0.014867 20 O -0.000000 0.000002 -0.000000 0.000001 0.000177 0.000645 21 O -0.000000 -0.000000 -0.000000 0.000002 0.008816 -0.001589 22 O 0.000002 -0.000004 0.000000 -0.000000 0.000009 0.012836 23 H -0.000094 -0.000061 -0.000000 0.000000 -0.000000 -0.000010 24 H -0.000023 0.003975 -0.000001 0.000000 -0.000000 -0.000008 19 20 21 22 23 24 1 C -0.000129 -0.000247 -0.000001 -0.071142 0.359117 0.360249 2 C -0.003756 0.005582 0.000074 0.547446 -0.023463 -0.029196 3 C -0.017628 -0.000215 0.004158 -0.093539 0.005669 0.002530 4 C 0.166070 -0.083538 -0.091867 0.007525 -0.000144 -0.000265 5 C -0.029909 -0.001107 -0.000057 0.001297 0.000001 -0.000004 6 C 0.001413 0.000176 0.000573 -0.000033 -0.000000 0.000003 7 C -0.001018 0.000189 0.000009 -0.000085 0.000007 -0.000048 8 C 0.001449 -0.000878 -0.000064 0.004315 0.000127 -0.000915 9 C -0.000010 -0.000022 0.000000 0.000194 0.003630 -0.001996 10 C 0.000003 0.000011 0.000000 0.001821 -0.025492 -0.036136 11 H 0.000001 -0.000000 -0.000000 0.000080 -0.002766 0.004682 12 H -0.000000 0.000000 -0.000000 -0.000051 -0.002151 -0.004417 13 H -0.000000 -0.000000 -0.000000 0.000002 -0.000094 -0.000023 14 H 0.000008 0.000002 -0.000000 -0.000004 -0.000061 0.003975 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 16 H -0.000019 0.000001 0.000002 -0.000000 0.000000 0.000000 17 H -0.003516 0.000177 0.008816 0.000009 -0.000000 -0.000000 18 H -0.014867 0.000645 -0.001589 0.012836 -0.000010 -0.000008 19 N 5.786206 0.323451 0.262296 0.000682 -0.000001 0.000007 20 O 0.323451 8.105134 -0.080971 -0.001277 -0.000001 0.000188 21 O 0.262296 -0.080971 8.149801 -0.000146 0.000000 0.000000 22 O 0.000682 -0.001277 -0.000146 7.999294 0.002024 -0.000186 23 H -0.000001 -0.000001 0.000000 0.002024 0.482054 -0.019049 24 H 0.000007 0.000188 0.000000 -0.000186 -0.019049 0.512759 Mulliken charges: 1 1 C -0.371800 2 C 0.458887 3 C 0.088072 4 C -0.243210 5 C -0.030466 6 C -0.091459 7 C -0.117593 8 C 0.137821 9 C -0.362732 10 C -0.303015 11 H 0.181707 12 H 0.200259 13 H 0.197243 14 H 0.209890 15 H 0.233376 16 H 0.230415 17 H 0.254624 18 H 0.299663 19 N 0.529265 20 O -0.267300 21 O -0.251035 22 O -0.411064 23 H 0.220602 24 H 0.207852 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056654 2 C 0.458887 3 C 0.088072 4 C 0.056454 5 C 0.224157 6 C 0.138956 7 C 0.115782 8 C 0.137821 9 C 0.044401 10 C 0.078950 19 N 0.529265 20 O -0.267300 21 O -0.251035 22 O -0.411064 Electronic spatial extent (au): = 2442.5593 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7314 Y= 6.9745 Z= -0.4098 Tot= 7.1979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4648 YY= -60.5862 ZZ= -75.1219 XY= 6.3230 XZ= -5.0320 YZ= -0.7366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2595 YY= 3.1381 ZZ= -11.3976 XY= 6.3230 XZ= -5.0320 YZ= -0.7366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5930 YYY= 49.1698 ZZZ= 1.2984 XYY= 5.6790 XXY= 7.0207 XXZ= -1.2192 XZZ= 5.0122 YZZ= -4.0907 YYZ= 8.3080 XYZ= -3.2875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1598.0922 YYYY= -915.2700 ZZZZ= -225.2027 XXXY= 38.3609 XXXZ= -13.9014 YYYX= 13.7887 YYYZ= -5.1440 ZZZX= -1.5571 ZZZY= 3.0650 XXYY= -403.6358 XXZZ= -312.4551 YYZZ= -226.5557 XXYZ= -2.4006 YYXZ= -10.4134 ZZXY= -3.6759 N-N= 8.935286337649D+02 E-N=-3.323942084632D+03 KE= 6.609535510402D+02 B after Tr= 0.019072 0.156859 0.021951 Rot= 0.999778 0.004086 -0.001176 0.020618 Ang= 2.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,9,B12,10,A11,1,D10,0 H,9,B13,10,A12,1,D11,0 H,7,B14,8,A13,3,D12,0 H,6,B15,5,A14,4,D13,0 H,5,B16,6,A15,7,D14,0 H,4,B17,5,A16,6,D15,0 N,4,B18,5,A17,6,D16,0 O,19,B19,4,A18,5,D17,0 O,19,B20,4,A19,5,D18,0 O,2,B21,3,A20,4,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.50865552 B2=1.50992152 B3=1.46985412 B4=1.4636547 B5=1.37478821 B6=1.40771904 B7=1.38013485 B8=1.5127697 B9=1.53837014 B10=1.09712918 B11=1.09343692 B12=1.09555948 B13=1.10074121 B14=1.08857998 B15=1.08499098 B16=1.08669463 B17=1.09755157 B18=1.69735087 B19=1.20169679 B20=1.20272401 B21=1.21746515 B22=1.09319397 B23=1.10132342 A1=116.62269131 A2=116.75476894 A3=117.92271106 A4=120.32303359 A5=119.236578 A6=121.10354066 A7=121.36508084 A8=111.47254611 A9=109.67546652 A10=109.80453348 A11=110.6954716 A12=109.99597431 A13=117.99100983 A14=120.86287636 A15=121.65790539 A16=113.79716204 A17=103.91468055 A18=115.93170162 A19=112.74163329 A20=117.99084249 A21=108.30798968 A22=107.2658381 D1=173.18025299 D2=176.51409499 D3=0.54638964 D4=1.66019608 D5=-2.15416877 D6=-179.2649924 D7=34.74390881 D8=65.53012648 D9=-177.56233286 D10=172.83072072 D11=-70.20476308 D12=-179.18400429 D13=179.77314637 D14=-175.54420787 D15=132.59864152 D16=-123.69511591 D17=117.6639302 D18=-62.04851564 D19=-6.62503082 D20=159.00284916 D21=-85.89383513 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3N(+1 ) ortho-arenium\\1,1\C,-0.0401476824,0.0861813478,0.0187993889\C,-0.08 8183201,-0.0980892027,1.5153883209\C,1.2338256019,-0.0640433607,2.2440 834502\C,1.1806283637,-0.0878086797,3.7127823291\C,2.4477655384,-0.134 3518615,4.4438652117\C,3.6420416371,-0.1433970205,3.7629354087\C,3.632 488777,-0.0718432947,2.357068521\C,2.4405066069,-0.0404994042,1.574651 73\C,2.5020304018,0.000595762,0.0636923755\C,1.2228714813,-0.550038733 5,-0.5866667894\H,1.1865989784,-1.638847944,-0.4567774509\H,1.25180954 2,-0.3634347199,-1.6636746006\H,3.3821082224,-0.5503919474,-0.28577313 19\H,2.657085123,1.047695942,-0.2382520687\H,4.5872331004,-0.039807180 1,1.8351074665\H,4.586503883,-0.1740995263,4.2960900339\H,2.4104879132 ,-0.1159903481,5.5297650491\H,0.4410500168,-0.8200013002,4.0614042948\ N,0.4004669827,1.2851191067,4.3352110179\O,0.1784508159,2.1655192823,3 .548013764\O,0.1716679255,1.1961302437,5.5126136781\O,-1.0988968876,-0 .2663922044,2.1729241304\H,-0.95982074,-0.3233370886,-0.4073099662\H,- 0.0501983069,1.169802034,-0.1776146534\\Version=ES64L-G16RevC.01\State =1-A\HF=-667.0984013\RMSD=5.324e-09\RMSF=2.690e-05\Dipole=2.7003117,-0 .7795959,-0.3464593\Quadrupole=1.285791,-9.2300548,7.9442637,-1.332541 2,4.0343326,-0.9185993\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 1 hours 54 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 9 minutes 38.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:42:45 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/572024/Gau-11075.chk" --------------------------- C10H10O3N(+1) ortho-arenium --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0401476824,0.0861813478,0.0187993889 C,0,-0.088183201,-0.0980892027,1.5153883209 C,0,1.2338256019,-0.0640433607,2.2440834502 C,0,1.1806283637,-0.0878086797,3.7127823291 C,0,2.4477655384,-0.1343518615,4.4438652117 C,0,3.6420416371,-0.1433970205,3.7629354087 C,0,3.632488777,-0.0718432947,2.357068521 C,0,2.4405066069,-0.0404994042,1.57465173 C,0,2.5020304018,0.000595762,0.0636923755 C,0,1.2228714813,-0.5500387335,-0.5866667894 H,0,1.1865989784,-1.638847944,-0.4567774509 H,0,1.251809542,-0.3634347199,-1.6636746006 H,0,3.3821082224,-0.5503919474,-0.2857731319 H,0,2.657085123,1.047695942,-0.2382520687 H,0,4.5872331004,-0.0398071801,1.8351074665 H,0,4.586503883,-0.1740995263,4.2960900339 H,0,2.4104879132,-0.1159903481,5.5297650491 H,0,0.4410500168,-0.8200013002,4.0614042948 N,0,0.4004669827,1.2851191067,4.3352110179 O,0,0.1784508159,2.1655192823,3.548013764 O,0,0.1716679255,1.1961302437,5.5126136781 O,0,-1.0988968876,-0.2663922044,2.1729241304 H,0,-0.95982074,-0.3233370886,-0.4073099662 H,0,-0.0501983069,1.169802034,-0.1776146534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5384 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2175 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4699 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3801 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4637 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.6974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3748 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4077 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.085 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4262 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.5128 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.537 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.1007 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0934 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2027 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.4725 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.308 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.2658 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.4798 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 110.1342 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.9414 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6227 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 125.3861 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 117.9908 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.7548 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.1277 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 121.1035 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.9227 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 110.644 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 111.7141 calculate D2E/DX2 analytically ! ! A16 A(5,4,18) 113.7972 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 103.9147 calculate D2E/DX2 analytically ! ! A18 A(18,4,19) 96.5116 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.323 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 117.9623 calculate D2E/DX2 analytically ! ! A21 A(6,5,17) 121.6579 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.2366 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 120.8629 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 119.8737 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 123.6886 calculate D2E/DX2 analytically ! ! A26 A(6,7,15) 118.3204 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 117.991 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 117.663 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 121.3651 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 120.9681 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 112.2746 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 109.7313 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 107.7914 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 110.6955 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 109.996 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 106.1266 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 111.6281 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 109.6755 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 109.8045 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.4481 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.4881 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.6695 calculate D2E/DX2 analytically ! ! A43 A(4,19,20) 115.9317 calculate D2E/DX2 analytically ! ! A44 A(4,19,21) 112.7416 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 131.3259 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 34.7439 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -145.467 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 159.0028 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -21.208 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -85.8938 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 93.8953 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -55.9466 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 65.5301 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -177.5623 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -177.8227 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -56.3459 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 60.5616 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 62.9949 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -175.5284 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -58.6208 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 173.1803 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -8.1662 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) -6.625 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) 172.0285 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 176.5141 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,18) 43.0681 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -63.2206 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -2.1542 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,18) -135.6002 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,19) 118.1111 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -177.1534 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) 2.1392 calculate D2E/DX2 analytically ! ! D28 D(4,3,8,7) 1.4424 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) -179.265 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 0.5464 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,17) 177.8523 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,6) 132.5986 calculate D2E/DX2 analytically ! ! D33 D(18,4,5,17) -50.0954 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,6) -123.6951 calculate D2E/DX2 analytically ! ! D35 D(19,4,5,17) 53.6108 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,20) -10.5023 calculate D2E/DX2 analytically ! ! D37 D(3,4,19,21) 169.7852 calculate D2E/DX2 analytically ! ! D38 D(5,4,19,20) 117.6639 calculate D2E/DX2 analytically ! ! D39 D(5,4,19,21) -62.0485 calculate D2E/DX2 analytically ! ! D40 D(18,4,19,20) -125.8055 calculate D2E/DX2 analytically ! ! D41 D(18,4,19,21) 54.4821 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 1.6602 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,16) 179.7731 calculate D2E/DX2 analytically ! ! D44 D(17,5,6,7) -175.5442 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,16) 2.5687 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -2.4938 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,15) 177.5884 calculate D2E/DX2 analytically ! ! D48 D(16,6,7,8) 179.3742 calculate D2E/DX2 analytically ! ! D49 D(16,6,7,15) -0.5436 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,3) 0.8979 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) -178.3976 calculate D2E/DX2 analytically ! ! D52 D(15,7,8,3) -179.184 calculate D2E/DX2 analytically ! ! D53 D(15,7,8,9) 1.5205 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -23.283 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -146.831 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 98.018 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 155.9863 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 32.4382 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -82.7127 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 49.8236 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -71.7848 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 171.6222 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 172.8307 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 51.2224 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -65.3707 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -70.2048 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 168.1869 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 51.5938 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 -0.040148 0.086181 0.018799 2 6 0 -0.088183 -0.098089 1.515388 3 6 0 1.233826 -0.064043 2.244083 4 6 0 1.180628 -0.087809 3.712782 5 6 0 2.447766 -0.134352 4.443865 6 6 0 3.642042 -0.143397 3.762935 7 6 0 3.632489 -0.071843 2.357069 8 6 0 2.440507 -0.040499 1.574652 9 6 0 2.502030 0.000596 0.063692 10 6 0 1.222871 -0.550039 -0.586667 11 1 0 1.186599 -1.638848 -0.456777 12 1 0 1.251810 -0.363435 -1.663675 13 1 0 3.382108 -0.550392 -0.285773 14 1 0 2.657085 1.047696 -0.238252 15 1 0 4.587233 -0.039807 1.835107 16 1 0 4.586504 -0.174100 4.296090 17 1 0 2.410488 -0.115990 5.529765 18 1 0 0.441050 -0.820001 4.061404 19 7 0 0.400467 1.285119 4.335211 20 8 0 0.178451 2.165519 3.548014 21 8 0 0.171668 1.196130 5.512614 22 8 0 -1.098897 -0.266392 2.172924 23 1 0 -0.959821 -0.323337 -0.407310 24 1 0 -0.050198 1.169802 -0.177615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508656 0.000000 3 C 2.568553 1.509922 0.000000 4 C 3.894365 2.537426 1.469854 0.000000 5 C 5.081295 3.874058 2.513490 1.463655 0.000000 6 C 5.256404 4.355238 2.848282 2.462552 1.374788 7 C 4.356688 3.814776 2.401335 2.801756 2.400458 8 C 2.930933 2.530040 1.380135 2.482163 2.870757 9 C 2.544014 2.970920 2.523218 3.881981 4.382587 10 C 1.538370 2.518285 2.872187 4.324431 5.194171 11 H 2.169518 2.808638 3.126802 4.448706 5.279237 12 H 2.168416 3.460120 3.919251 5.383988 6.227747 13 H 3.494256 3.935948 3.354374 4.587913 4.838963 14 H 2.875004 3.453198 3.069792 4.368062 4.833557 15 H 4.972675 4.686698 3.378341 3.890106 3.375185 16 H 6.306256 5.439741 3.932340 3.456542 2.144206 17 H 6.034669 4.728520 3.490406 2.194260 1.086695 18 H 4.170776 2.698785 2.121938 1.097552 2.154831 19 N 4.501444 3.178592 2.624412 1.697351 2.493619 20 O 4.102047 3.053946 2.790161 2.471638 3.352871 21 O 5.608819 4.209553 3.660534 2.430204 2.844824 22 O 2.426007 1.217465 2.342563 2.756681 4.213481 23 H 1.093194 2.123030 3.450972 4.648888 5.931379 24 H 1.101323 2.115479 3.005946 4.269860 5.412829 6 7 8 9 10 6 C 0.000000 7 C 1.407719 0.000000 8 C 2.498572 1.426177 0.000000 9 C 3.873598 2.557881 1.512770 0.000000 10 C 4.993674 3.834124 2.532501 1.537014 0.000000 11 H 5.106031 4.044207 2.872927 2.165416 1.097129 12 H 5.933778 4.681777 3.464685 2.163184 1.093437 13 H 4.077407 2.697464 2.146575 1.095559 2.180101 14 H 4.289329 2.990062 2.125487 1.100741 2.175113 15 H 2.149567 1.088580 2.162469 2.736351 4.176632 16 H 1.084991 2.163425 3.468340 4.721095 5.941100 17 H 2.153872 3.400182 3.955948 5.468082 6.245764 18 H 3.285304 3.694561 3.284720 4.571949 4.721090 19 N 3.588309 4.024967 3.679635 4.930765 5.316863 20 O 4.168183 4.284218 3.725261 4.714490 5.055754 21 O 4.110864 4.852062 4.710035 6.045712 6.430813 22 O 5.001976 4.738963 3.596712 4.181724 3.617514 23 H 6.212927 5.366036 3.945934 3.508730 2.201751 24 H 5.557433 4.639880 3.277023 2.817649 2.178505 11 12 13 14 15 11 H 0.000000 12 H 1.757137 0.000000 13 H 2.456469 2.543961 0.000000 14 H 3.070440 2.449065 1.755506 0.000000 15 H 4.401588 4.844715 2.492219 3.034296 0.000000 16 H 6.024499 6.831898 4.752435 5.076977 2.464644 17 H 6.297276 7.290359 5.912126 5.889397 4.288883 18 H 4.651916 5.800199 5.255517 5.185186 4.770318 19 N 5.668398 6.279263 5.797653 5.105415 5.053213 20 O 5.614973 5.891469 5.686609 4.661434 5.218704 21 O 6.685867 7.422807 6.854090 6.266721 5.877823 22 O 3.744657 4.500525 5.119107 4.652741 5.700661 23 H 2.517962 2.543888 4.349560 3.871733 5.989877 24 H 3.081577 2.500883 3.840767 2.710714 5.198074 16 17 18 19 20 16 H 0.000000 17 H 2.502074 0.000000 18 H 4.202030 2.555465 0.000000 19 N 4.433256 2.725849 2.123240 0.000000 20 O 5.046223 3.756942 3.040701 1.201697 0.000000 21 O 4.779983 2.595047 2.498672 1.202724 2.190756 22 O 6.069607 4.858681 2.498855 3.054630 3.071918 23 H 7.273648 6.830141 4.709408 5.189318 4.809850 24 H 6.581726 6.346843 4.708495 4.536738 3.863165 21 22 23 24 21 O 0.000000 22 O 3.860937 0.000000 23 H 6.215669 2.584607 0.000000 24 H 5.694613 2.947449 1.763416 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319635 -1.475515 0.128774 2 6 0 -0.906747 -1.338661 -0.382166 3 6 0 -0.271622 0.025575 -0.258310 4 6 0 1.151801 0.127215 -0.610457 5 6 0 1.773846 1.451626 -0.574658 6 6 0 1.038328 2.554286 -0.209697 7 6 0 -0.309193 2.389417 0.162699 8 6 0 -0.989157 1.136021 0.137702 9 6 0 -2.450082 1.035285 0.517205 10 6 0 -3.131800 -0.191061 -0.110290 11 1 0 -3.256514 -0.028095 -1.188056 12 1 0 -4.135685 -0.304254 0.308048 13 1 0 -2.970713 1.956003 0.231773 14 1 0 -2.509282 0.978296 1.614875 15 1 0 -0.866324 3.266523 0.487195 16 1 0 1.491481 3.539560 -0.176638 17 1 0 2.834495 1.522673 -0.800223 18 1 0 1.364927 -0.437531 -1.527113 19 7 0 2.122341 -0.807608 0.421609 20 8 0 1.576216 -1.255280 1.393933 21 8 0 3.258483 -0.896680 0.037173 22 8 0 -0.246279 -2.233613 -0.877204 23 1 0 -2.772671 -2.350669 -0.344446 24 1 0 -2.257896 -1.689783 1.207287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0422272 0.6674412 0.4589286 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.5286337649 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572024/Gau-11075.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) = -667.098401297 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 230 NOA= 50 NOB= 50 NVA= 180 NVB= 180 **** Warning!!: The smallest alpha delta epsilon is 0.78144023D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=365566143. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 2.94D+02 9.91D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.01D+02 3.50D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 8.92D-01 1.21D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 3.32D-03 1.16D-02. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 6.71D-06 3.16D-04. 63 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 9.28D-09 1.27D-05. 13 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 1.03D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 9.07D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 439 with 75 vectors. Isotropic polarizability for W= 0.000000 123.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.38530 -19.38443 -19.30988 -14.76852 -10.44357 Alpha occ. eigenvalues -- -10.43993 -10.43966 -10.43519 -10.41934 -10.41468 Alpha occ. eigenvalues -- -10.40804 -10.35979 -10.34064 -10.33959 -1.42627 Alpha occ. eigenvalues -- -1.26721 -1.20858 -1.08115 -1.00357 -0.98260 Alpha occ. eigenvalues -- -0.93611 -0.89204 -0.86182 -0.80990 -0.80075 Alpha occ. eigenvalues -- -0.77404 -0.72977 -0.72544 -0.72112 -0.69735 Alpha occ. eigenvalues -- -0.68385 -0.67532 -0.65442 -0.63230 -0.62032 Alpha occ. eigenvalues -- -0.60140 -0.58762 -0.58346 -0.57581 -0.56815 Alpha occ. eigenvalues -- -0.55858 -0.53137 -0.51029 -0.50219 -0.49563 Alpha occ. eigenvalues -- -0.49240 -0.48871 -0.47160 -0.45630 -0.41464 Alpha virt. eigenvalues -- -0.33649 -0.23822 -0.22226 -0.15636 -0.14548 Alpha virt. eigenvalues -- -0.08054 -0.05616 -0.04363 -0.02225 -0.01511 Alpha virt. eigenvalues -- -0.00137 0.00370 0.00489 0.02019 0.03216 Alpha virt. eigenvalues -- 0.03762 0.04277 0.04907 0.07379 0.08323 Alpha virt. eigenvalues -- 0.09593 0.09989 0.10636 0.13539 0.15570 Alpha virt. eigenvalues -- 0.19937 0.20607 0.23256 0.28663 0.30738 Alpha virt. eigenvalues -- 0.31149 0.32135 0.32732 0.35354 0.36126 Alpha virt. eigenvalues -- 0.37564 0.38356 0.38948 0.39983 0.40401 Alpha virt. eigenvalues -- 0.41524 0.42689 0.44503 0.45944 0.46706 Alpha virt. eigenvalues -- 0.48620 0.50947 0.52371 0.53578 0.54004 Alpha virt. eigenvalues -- 0.57865 0.58400 0.58986 0.61040 0.62280 Alpha virt. eigenvalues -- 0.63242 0.63559 0.65074 0.66396 0.66849 Alpha virt. eigenvalues -- 0.68284 0.69405 0.70076 0.71912 0.72801 Alpha virt. eigenvalues -- 0.74114 0.75119 0.75734 0.77524 0.79025 Alpha virt. eigenvalues -- 0.79655 0.80798 0.81543 0.82468 0.85452 Alpha virt. eigenvalues -- 0.87218 0.88275 0.90414 0.92713 0.95286 Alpha virt. eigenvalues -- 0.95671 0.96354 0.98107 1.00709 1.03732 Alpha virt. eigenvalues -- 1.05516 1.06930 1.11702 1.18284 1.19163 Alpha virt. eigenvalues -- 1.20601 1.22001 1.24136 1.25986 1.27620 Alpha virt. eigenvalues -- 1.29232 1.30378 1.34877 1.39356 1.42055 Alpha virt. eigenvalues -- 1.43364 1.46250 1.47203 1.51596 1.54162 Alpha virt. eigenvalues -- 1.55098 1.56255 1.59037 1.61440 1.62298 Alpha virt. eigenvalues -- 1.63571 1.64820 1.66068 1.68503 1.69735 Alpha virt. eigenvalues -- 1.70171 1.72137 1.72622 1.75490 1.75970 Alpha virt. eigenvalues -- 1.77300 1.80115 1.82280 1.83013 1.84199 Alpha virt. eigenvalues -- 1.87279 1.88592 1.92877 1.93260 1.96377 Alpha virt. eigenvalues -- 1.97614 2.00451 2.01670 2.03604 2.05704 Alpha virt. eigenvalues -- 2.07840 2.09809 2.13988 2.16222 2.20932 Alpha virt. eigenvalues -- 2.22622 2.24419 2.25833 2.28939 2.30321 Alpha virt. eigenvalues -- 2.36291 2.39635 2.39894 2.42664 2.44685 Alpha virt. eigenvalues -- 2.45027 2.47171 2.49754 2.53977 2.56077 Alpha virt. eigenvalues -- 2.57949 2.61756 2.64004 2.68639 2.71920 Alpha virt. eigenvalues -- 2.73935 2.81631 2.85862 2.88310 2.98417 Alpha virt. eigenvalues -- 3.12436 3.48072 3.64879 3.70891 3.86264 Alpha virt. eigenvalues -- 3.89691 3.94684 4.02227 4.05803 4.14170 Alpha virt. eigenvalues -- 4.20244 4.28109 4.33453 4.48074 4.55442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280932 0.362160 -0.124806 0.008472 0.000015 -0.000036 2 C 0.362160 4.539680 0.241300 -0.045081 0.005807 -0.000420 3 C -0.124806 0.241300 5.259828 0.261356 -0.037297 -0.031154 4 C 0.008472 -0.045081 0.261356 5.504894 0.321999 -0.025551 5 C 0.000015 0.005807 -0.037297 0.321999 4.966189 0.538068 6 C -0.000036 -0.000420 -0.031154 -0.025551 0.538068 4.857417 7 C 0.000089 0.005608 -0.001757 -0.050127 -0.011494 0.462989 8 C -0.016424 -0.017298 0.520187 -0.042358 -0.026835 -0.026638 9 C -0.039897 -0.021521 -0.055196 0.006883 -0.000404 0.005877 10 C 0.319224 -0.024609 -0.000904 -0.000485 -0.000015 -0.000157 11 H -0.041057 -0.002465 0.001250 -0.000127 -0.000004 0.000002 12 H -0.025815 0.002747 0.000332 0.000016 0.000000 0.000001 13 H 0.003922 0.000281 0.003022 -0.000171 0.000007 0.000232 14 H -0.003355 0.000370 -0.002479 -0.000220 0.000035 -0.000210 15 H 0.000018 -0.000048 0.005049 0.000081 0.004833 -0.038183 16 H -0.000000 0.000002 0.000059 0.004428 -0.036967 0.371363 17 H 0.000001 -0.000057 0.003315 -0.040893 0.358119 -0.024729 18 H 0.000508 -0.002032 -0.031152 0.342309 -0.021812 0.000455 19 N -0.000129 -0.003756 -0.017628 0.166071 -0.029909 0.001413 20 O -0.000247 0.005582 -0.000215 -0.083538 -0.001107 0.000176 21 O -0.000001 0.000074 0.004158 -0.091867 -0.000057 0.000573 22 O -0.071142 0.547446 -0.093539 0.007525 0.001297 -0.000033 23 H 0.359117 -0.023463 0.005670 -0.000144 0.000001 -0.000000 24 H 0.360249 -0.029196 0.002530 -0.000265 -0.000004 0.000003 7 8 9 10 11 12 1 C 0.000089 -0.016424 -0.039897 0.319224 -0.041057 -0.025815 2 C 0.005608 -0.017298 -0.021521 -0.024609 -0.002465 0.002747 3 C -0.001757 0.520187 -0.055196 -0.000904 0.001250 0.000332 4 C -0.050127 -0.042358 0.006883 -0.000485 -0.000127 0.000016 5 C -0.011494 -0.026835 -0.000404 -0.000015 -0.000004 0.000000 6 C 0.462989 -0.026638 0.005877 -0.000157 0.000002 0.000001 7 C 5.011870 0.432976 -0.062281 0.003720 -0.000081 -0.000123 8 C 0.432976 4.799020 0.361805 -0.030819 -0.002461 0.003725 9 C -0.062281 0.361805 5.160429 0.344027 -0.041371 -0.026766 10 C 0.003720 -0.030819 0.344027 5.049696 0.384793 0.375854 11 H -0.000081 -0.002461 -0.041371 0.384793 0.544660 -0.027619 12 H -0.000123 0.003725 -0.026766 0.375854 -0.027619 0.509909 13 H -0.003019 -0.036164 0.373622 -0.028592 -0.003881 -0.001671 14 H -0.001436 -0.028930 0.361097 -0.028974 0.004671 -0.004230 15 H 0.359945 -0.036715 -0.005183 0.000086 -0.000004 -0.000002 16 H -0.032326 0.003233 -0.000079 0.000001 0.000000 -0.000000 17 H 0.003695 0.000423 0.000005 -0.000000 -0.000000 0.000000 18 H 0.000290 0.001417 -0.000111 -0.000039 -0.000008 0.000000 19 N -0.001018 0.001449 -0.000010 0.000003 0.000001 -0.000000 20 O 0.000189 -0.000878 -0.000022 0.000011 -0.000000 0.000000 21 O 0.000009 -0.000064 0.000000 0.000000 -0.000000 -0.000000 22 O -0.000085 0.004315 0.000194 0.001821 0.000080 -0.000051 23 H 0.000007 0.000127 0.003630 -0.025492 -0.002766 -0.002151 24 H -0.000048 -0.000915 -0.001996 -0.036136 0.004682 -0.004417 13 14 15 16 17 18 1 C 0.003922 -0.003355 0.000018 -0.000000 0.000001 0.000508 2 C 0.000281 0.000370 -0.000048 0.000002 -0.000057 -0.002032 3 C 0.003022 -0.002479 0.005049 0.000059 0.003315 -0.031152 4 C -0.000171 -0.000220 0.000081 0.004428 -0.040893 0.342309 5 C 0.000007 0.000035 0.004833 -0.036967 0.358119 -0.021812 6 C 0.000232 -0.000210 -0.038183 0.371363 -0.024729 0.000455 7 C -0.003019 -0.001436 0.359945 -0.032326 0.003695 0.000290 8 C -0.036164 -0.028930 -0.036715 0.003233 0.000423 0.001417 9 C 0.373622 0.361097 -0.005183 -0.000079 0.000005 -0.000111 10 C -0.028592 -0.028974 0.000086 0.000001 -0.000000 -0.000039 11 H -0.003881 0.004671 -0.000004 0.000000 -0.000000 -0.000008 12 H -0.001671 -0.004230 -0.000002 -0.000000 0.000000 0.000000 13 H 0.518452 -0.026759 0.003593 -0.000005 -0.000000 0.000003 14 H -0.026759 0.516016 0.000594 0.000001 -0.000000 -0.000003 15 H 0.003593 0.000594 0.476717 -0.004064 -0.000105 0.000014 16 H -0.000005 0.000001 -0.004064 0.467748 -0.003698 -0.000097 17 H -0.000000 -0.000000 -0.000105 -0.003698 0.444756 -0.000944 18 H 0.000003 -0.000003 0.000014 -0.000097 -0.000944 0.414529 19 N -0.000000 0.000008 0.000000 -0.000019 -0.003516 -0.014867 20 O -0.000000 0.000002 -0.000000 0.000001 0.000177 0.000645 21 O -0.000000 -0.000000 -0.000000 0.000002 0.008816 -0.001589 22 O 0.000002 -0.000004 0.000000 -0.000000 0.000009 0.012836 23 H -0.000094 -0.000061 -0.000000 0.000000 -0.000000 -0.000010 24 H -0.000023 0.003975 -0.000001 0.000000 -0.000000 -0.000008 19 20 21 22 23 24 1 C -0.000129 -0.000247 -0.000001 -0.071142 0.359117 0.360249 2 C -0.003756 0.005582 0.000074 0.547446 -0.023463 -0.029196 3 C -0.017628 -0.000215 0.004158 -0.093539 0.005670 0.002530 4 C 0.166071 -0.083538 -0.091867 0.007525 -0.000144 -0.000265 5 C -0.029909 -0.001107 -0.000057 0.001297 0.000001 -0.000004 6 C 0.001413 0.000176 0.000573 -0.000033 -0.000000 0.000003 7 C -0.001018 0.000189 0.000009 -0.000085 0.000007 -0.000048 8 C 0.001449 -0.000878 -0.000064 0.004315 0.000127 -0.000915 9 C -0.000010 -0.000022 0.000000 0.000194 0.003630 -0.001996 10 C 0.000003 0.000011 0.000000 0.001821 -0.025492 -0.036136 11 H 0.000001 -0.000000 -0.000000 0.000080 -0.002766 0.004682 12 H -0.000000 0.000000 -0.000000 -0.000051 -0.002151 -0.004417 13 H -0.000000 -0.000000 -0.000000 0.000002 -0.000094 -0.000023 14 H 0.000008 0.000002 -0.000000 -0.000004 -0.000061 0.003975 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 16 H -0.000019 0.000001 0.000002 -0.000000 0.000000 0.000000 17 H -0.003516 0.000177 0.008816 0.000009 -0.000000 -0.000000 18 H -0.014867 0.000645 -0.001589 0.012836 -0.000010 -0.000008 19 N 5.786205 0.323451 0.262296 0.000682 -0.000001 0.000007 20 O 0.323451 8.105134 -0.080971 -0.001277 -0.000001 0.000188 21 O 0.262296 -0.080971 8.149802 -0.000146 0.000000 0.000000 22 O 0.000682 -0.001277 -0.000146 7.999293 0.002024 -0.000186 23 H -0.000001 -0.000001 0.000000 0.002024 0.482054 -0.019049 24 H 0.000007 0.000188 0.000000 -0.000186 -0.019049 0.512759 Mulliken charges: 1 1 C -0.371800 2 C 0.458887 3 C 0.088072 4 C -0.243209 5 C -0.030467 6 C -0.091459 7 C -0.117594 8 C 0.137821 9 C -0.362732 10 C -0.303015 11 H 0.181707 12 H 0.200259 13 H 0.197243 14 H 0.209890 15 H 0.233376 16 H 0.230415 17 H 0.254624 18 H 0.299663 19 N 0.529266 20 O -0.267301 21 O -0.251035 22 O -0.411064 23 H 0.220602 24 H 0.207852 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056654 2 C 0.458887 3 C 0.088072 4 C 0.056455 5 C 0.224157 6 C 0.138956 7 C 0.115782 8 C 0.137821 9 C 0.044401 10 C 0.078950 19 N 0.529266 20 O -0.267301 21 O -0.251035 22 O -0.411064 APT charges: 1 1 C -0.070283 2 C 0.711283 3 C -0.010128 4 C -0.458125 5 C 0.138092 6 C -0.234589 7 C 0.455880 8 C -0.158542 9 C 0.064520 10 C 0.089714 11 H -0.000919 12 H 0.015302 13 H 0.012084 14 H 0.010134 15 H 0.089988 16 H 0.101408 17 H 0.103323 18 H 0.233677 19 N 1.571494 20 O -0.557109 21 O -0.638163 22 O -0.536944 23 H 0.034276 24 H 0.033628 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002379 2 C 0.711283 3 C -0.010128 4 C -0.224448 5 C 0.241414 6 C -0.133181 7 C 0.545868 8 C -0.158542 9 C 0.086738 10 C 0.104097 19 N 1.571494 20 O -0.557109 21 O -0.638163 22 O -0.536944 Electronic spatial extent (au): = 2442.5593 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7314 Y= 6.9745 Z= -0.4098 Tot= 7.1979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4649 YY= -60.5862 ZZ= -75.1219 XY= 6.3230 XZ= -5.0320 YZ= -0.7366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2595 YY= 3.1381 ZZ= -11.3976 XY= 6.3230 XZ= -5.0320 YZ= -0.7366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5931 YYY= 49.1697 ZZZ= 1.2984 XYY= 5.6790 XXY= 7.0207 XXZ= -1.2192 XZZ= 5.0122 YZZ= -4.0907 YYZ= 8.3080 XYZ= -3.2875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1598.0924 YYYY= -915.2700 ZZZZ= -225.2027 XXXY= 38.3609 XXXZ= -13.9014 YYYX= 13.7887 YYYZ= -5.1439 ZZZX= -1.5571 ZZZY= 3.0650 XXYY= -403.6359 XXZZ= -312.4551 YYZZ= -226.5557 XXYZ= -2.4006 YYXZ= -10.4134 ZZXY= -3.6759 N-N= 8.935286337649D+02 E-N=-3.323942079568D+03 KE= 6.609535501499D+02 Exact polarizability: 151.643 -6.919 142.199 -9.610 0.049 75.206 Approx polarizability: 255.608 -35.476 275.173 -32.066 0.804 140.106 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 --- -4.7338 -0.0005 0.0005 0.0012 1.5604 4.6427 Low frequencies --- 39.5569 61.0853 77.7776 Diagonal vibrational polarizability: 112.4989972 93.7789074 28.8730084 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 39.5549 61.0851 77.7773 Red. masses -- 7.3717 7.1495 4.3714 Frc consts -- 0.0068 0.0157 0.0156 IR Inten -- 2.3241 5.3313 5.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.19 -0.06 0.04 -0.02 -0.13 0.03 -0.19 2 6 -0.00 -0.02 -0.05 0.01 0.00 0.16 -0.06 -0.01 -0.01 3 6 -0.02 -0.01 -0.08 -0.01 0.02 0.10 -0.02 -0.03 0.01 4 6 -0.04 0.00 -0.13 -0.01 0.04 0.10 -0.04 -0.04 -0.05 5 6 -0.03 -0.01 -0.09 -0.01 0.04 0.15 -0.04 -0.04 -0.13 6 6 0.02 -0.04 0.11 -0.03 0.04 0.11 -0.01 -0.04 -0.08 7 6 0.04 -0.05 0.17 -0.06 0.04 0.01 0.03 -0.03 0.04 8 6 0.01 -0.04 0.05 -0.05 0.04 -0.02 0.02 -0.03 0.08 9 6 0.02 -0.06 0.08 -0.10 0.06 -0.18 0.04 -0.02 0.14 10 6 -0.00 0.04 -0.08 -0.02 0.03 -0.21 -0.03 0.12 -0.06 11 1 0.04 0.17 -0.07 0.13 -0.03 -0.23 0.03 0.28 -0.04 12 1 -0.02 0.03 -0.13 -0.08 0.06 -0.34 -0.06 0.14 -0.12 13 1 0.04 -0.01 0.21 -0.06 0.05 -0.28 0.07 0.05 0.33 14 1 0.04 -0.20 0.07 -0.23 0.10 -0.18 0.08 -0.22 0.13 15 1 0.07 -0.08 0.29 -0.09 0.04 -0.05 0.06 -0.03 0.09 16 1 0.04 -0.05 0.18 -0.04 0.04 0.14 0.00 -0.04 -0.12 17 1 -0.05 0.01 -0.20 -0.01 0.05 0.18 -0.06 -0.05 -0.20 18 1 0.02 -0.05 -0.07 -0.07 0.16 0.01 -0.02 -0.14 0.02 19 7 -0.00 0.05 0.01 0.05 -0.06 -0.12 0.07 0.03 0.04 20 8 0.06 0.41 0.20 0.16 -0.14 -0.09 0.06 -0.11 -0.04 21 8 -0.09 -0.23 -0.15 0.01 -0.05 -0.25 0.10 0.23 0.10 22 8 0.07 -0.07 0.12 0.08 -0.05 0.35 -0.02 -0.07 0.14 23 1 -0.05 0.06 -0.33 0.00 0.01 -0.02 -0.14 0.14 -0.38 24 1 -0.14 -0.16 -0.22 -0.21 0.11 0.00 -0.27 -0.15 -0.22 4 5 6 A A A Frequencies -- 123.4860 125.3428 198.0552 Red. masses -- 6.6796 4.2612 3.2220 Frc consts -- 0.0600 0.0394 0.0745 IR Inten -- 3.3723 6.8461 15.1430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.09 0.03 -0.03 -0.13 -0.04 0.00 -0.08 2 6 -0.05 0.01 -0.01 0.08 0.03 0.00 -0.04 0.03 -0.10 3 6 0.01 -0.04 0.21 0.03 0.05 0.02 -0.03 0.02 -0.15 4 6 0.03 -0.05 0.22 0.03 0.05 0.05 -0.01 0.03 -0.06 5 6 -0.01 -0.03 0.10 0.02 0.06 0.05 0.02 -0.00 0.10 6 6 -0.08 0.01 -0.17 -0.05 0.08 -0.14 0.01 -0.00 0.10 7 6 -0.08 0.03 -0.17 -0.05 0.07 -0.15 -0.04 0.02 -0.10 8 6 -0.02 -0.01 0.08 0.01 0.03 0.02 -0.04 0.02 -0.15 9 6 -0.03 -0.02 0.06 0.06 -0.06 0.18 -0.01 0.04 -0.02 10 6 -0.04 0.05 -0.05 0.03 0.01 0.06 -0.13 -0.01 0.20 11 1 0.02 0.12 -0.05 -0.01 0.14 0.09 -0.47 -0.00 0.24 12 1 -0.06 0.05 -0.10 0.05 -0.05 0.09 0.01 -0.05 0.51 13 1 -0.01 0.01 0.14 -0.02 -0.04 0.40 -0.04 0.01 -0.03 14 1 -0.03 -0.12 0.06 0.20 -0.25 0.18 0.14 0.15 -0.00 15 1 -0.14 0.07 -0.40 -0.10 0.09 -0.29 -0.07 0.03 -0.15 16 1 -0.13 0.04 -0.35 -0.09 0.10 -0.23 0.04 -0.02 0.21 17 1 0.01 -0.04 0.18 0.04 0.06 0.14 0.04 -0.01 0.19 18 1 -0.06 -0.02 0.18 0.02 0.13 -0.00 0.12 -0.00 -0.00 19 7 0.11 -0.02 0.06 -0.10 -0.05 -0.02 0.08 -0.04 0.05 20 8 0.27 0.04 0.18 -0.15 -0.07 -0.05 0.10 -0.03 0.05 21 8 0.05 -0.08 -0.11 -0.09 -0.14 0.00 0.06 -0.01 0.00 22 8 -0.12 0.09 -0.23 0.17 0.04 0.10 0.01 -0.03 0.06 23 1 -0.08 0.05 -0.19 0.06 0.05 -0.32 -0.06 0.06 -0.17 24 1 -0.17 -0.07 -0.10 -0.03 -0.24 -0.17 0.05 -0.19 -0.12 7 8 9 A A A Frequencies -- 222.1343 263.2848 301.0128 Red. masses -- 6.2608 3.0416 3.5109 Frc consts -- 0.1820 0.1242 0.1874 IR Inten -- 70.4889 24.4880 21.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.02 -0.00 -0.07 -0.10 -0.04 0.01 -0.07 2 6 -0.04 -0.09 0.02 0.02 0.02 0.01 0.01 -0.04 0.01 3 6 0.05 -0.11 0.05 -0.03 0.01 0.11 0.10 -0.06 0.08 4 6 0.12 -0.09 0.13 -0.03 -0.08 0.09 0.12 0.05 0.07 5 6 0.14 -0.05 0.25 0.02 -0.10 -0.06 -0.01 0.14 -0.04 6 6 0.10 -0.04 0.07 0.07 -0.07 -0.06 -0.09 0.10 -0.09 7 6 0.04 -0.06 -0.13 0.09 -0.01 0.07 -0.01 -0.05 0.11 8 6 0.06 -0.07 -0.05 -0.01 0.03 0.05 0.05 -0.08 0.05 9 6 0.08 -0.03 0.03 -0.06 0.07 -0.09 0.01 0.05 -0.10 10 6 -0.01 0.03 0.03 -0.05 -0.05 0.09 -0.07 0.02 0.07 11 1 -0.04 0.06 0.04 -0.28 -0.08 0.12 -0.29 -0.02 0.10 12 1 0.00 0.08 0.07 0.04 -0.09 0.29 0.01 0.02 0.27 13 1 0.10 0.01 0.11 -0.04 -0.00 -0.36 0.12 0.04 -0.35 14 1 0.17 -0.08 0.03 -0.18 0.34 -0.08 -0.12 0.31 -0.09 15 1 -0.03 -0.05 -0.28 0.17 0.02 0.12 -0.05 -0.12 0.25 16 1 0.09 -0.04 0.13 0.10 -0.08 -0.12 -0.20 0.16 -0.19 17 1 0.19 -0.12 0.50 0.01 -0.15 -0.11 -0.03 0.23 -0.13 18 1 0.01 0.21 -0.10 -0.16 -0.09 0.07 0.10 0.17 -0.02 19 7 -0.13 0.16 -0.17 -0.07 0.03 -0.02 0.05 0.02 -0.04 20 8 -0.09 0.19 -0.10 -0.00 -0.00 0.02 -0.06 0.04 -0.09 21 8 -0.06 0.20 -0.07 -0.07 0.08 -0.05 0.08 -0.12 0.07 22 8 -0.11 -0.13 0.01 0.13 0.11 -0.00 -0.08 -0.10 0.01 23 1 -0.10 0.03 -0.08 0.02 0.02 -0.29 -0.04 0.08 -0.19 24 1 -0.11 -0.08 -0.03 -0.04 -0.30 -0.14 -0.08 -0.14 -0.09 10 11 12 A A A Frequencies -- 353.3758 396.9204 404.0232 Red. masses -- 5.5586 4.2516 3.0632 Frc consts -- 0.4090 0.3946 0.2946 IR Inten -- 5.7941 11.2043 11.9154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.00 0.06 0.19 0.02 0.05 0.00 -0.02 2 6 -0.02 0.08 0.17 0.03 0.09 -0.13 0.05 -0.10 -0.01 3 6 0.03 0.03 0.17 -0.00 -0.02 -0.06 -0.01 -0.07 0.07 4 6 0.00 -0.01 -0.11 0.05 -0.11 0.01 -0.10 0.00 -0.10 5 6 0.03 -0.05 -0.08 0.00 -0.11 0.09 -0.10 -0.02 0.00 6 6 0.08 -0.09 0.17 -0.12 -0.14 -0.08 -0.05 -0.02 0.13 7 6 -0.03 0.03 -0.13 -0.08 -0.13 0.03 -0.09 0.02 -0.11 8 6 -0.05 0.03 0.01 -0.06 -0.11 0.10 0.03 -0.04 0.13 9 6 -0.08 -0.08 0.01 -0.10 0.04 0.04 0.04 0.15 0.01 10 6 -0.09 -0.08 -0.02 -0.10 0.10 -0.01 0.13 0.10 0.05 11 1 -0.07 -0.08 -0.03 -0.14 0.12 -0.00 0.20 0.12 0.05 12 1 -0.10 -0.06 -0.04 -0.07 -0.02 0.03 0.10 0.08 -0.03 13 1 -0.12 -0.08 0.09 0.04 0.11 0.03 0.15 0.12 -0.33 14 1 -0.06 -0.16 0.00 -0.17 0.03 0.04 -0.17 0.44 0.01 15 1 -0.05 0.13 -0.42 -0.06 -0.11 0.00 -0.24 0.05 -0.46 16 1 0.14 -0.12 0.31 -0.16 -0.12 -0.15 -0.02 -0.03 0.16 17 1 0.00 -0.03 -0.20 0.04 -0.06 0.28 -0.12 -0.01 -0.06 18 1 -0.14 -0.07 -0.11 -0.00 -0.03 -0.05 -0.07 -0.06 -0.05 19 7 0.12 -0.00 -0.09 0.03 -0.01 -0.08 0.01 -0.02 0.01 20 8 -0.08 0.13 -0.15 -0.02 0.08 -0.06 -0.02 0.01 -0.01 21 8 0.19 -0.10 0.13 0.08 -0.02 0.04 -0.01 0.01 0.00 22 8 -0.02 0.18 -0.00 0.15 0.07 0.03 0.06 -0.07 -0.05 23 1 0.07 -0.04 -0.20 0.00 0.03 0.38 -0.08 0.12 -0.11 24 1 -0.27 -0.18 -0.01 0.30 0.49 0.07 0.02 -0.12 -0.05 13 14 15 A A A Frequencies -- 458.3209 479.7278 517.9623 Red. masses -- 3.5995 4.0300 4.4787 Frc consts -- 0.4455 0.5464 0.7079 IR Inten -- 2.3072 7.9755 5.5391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.02 0.06 0.03 -0.05 -0.09 -0.04 0.05 2 6 -0.09 -0.03 -0.07 0.00 0.06 -0.11 -0.06 0.16 0.10 3 6 -0.13 0.06 -0.11 0.04 0.07 0.00 0.09 -0.01 -0.13 4 6 -0.08 0.00 -0.03 0.01 0.11 -0.09 0.06 -0.03 -0.18 5 6 -0.00 -0.07 0.16 0.15 0.05 -0.03 0.00 0.01 0.08 6 6 0.01 0.05 -0.15 0.12 0.00 0.01 -0.10 -0.01 -0.03 7 6 0.06 0.11 0.06 0.06 0.01 -0.08 -0.05 -0.07 -0.00 8 6 0.00 0.09 0.11 0.02 -0.03 0.29 0.15 -0.13 0.11 9 6 -0.03 0.04 0.03 -0.13 -0.06 0.03 0.16 -0.08 -0.08 10 6 0.11 -0.07 0.01 -0.10 -0.10 -0.04 0.02 -0.03 0.01 11 1 0.31 -0.07 -0.01 -0.18 -0.10 -0.02 0.07 -0.09 -0.01 12 1 0.01 -0.01 -0.20 -0.06 -0.20 0.04 -0.01 0.15 -0.02 13 1 -0.09 -0.06 -0.20 -0.04 -0.06 -0.17 0.32 -0.07 -0.34 14 1 -0.19 0.21 0.02 -0.43 0.02 0.01 -0.07 0.15 -0.08 15 1 0.14 0.12 0.16 0.01 0.13 -0.51 -0.16 -0.12 -0.08 16 1 0.07 0.02 -0.24 0.04 0.05 -0.08 -0.15 0.01 -0.06 17 1 0.08 -0.19 0.49 0.14 0.02 -0.08 0.03 0.09 0.25 18 1 -0.04 0.06 -0.06 0.04 0.00 -0.01 0.23 0.01 -0.16 19 7 0.07 -0.03 -0.06 -0.01 0.02 0.05 -0.05 -0.06 0.01 20 8 -0.01 0.08 -0.06 0.00 -0.04 0.03 0.02 -0.03 0.07 21 8 0.11 -0.04 0.06 -0.05 0.03 -0.03 -0.06 0.06 -0.02 22 8 -0.03 -0.03 0.03 -0.10 -0.10 0.05 -0.05 0.20 0.05 23 1 -0.08 -0.06 -0.09 0.13 -0.10 0.12 0.07 0.03 -0.23 24 1 -0.02 -0.27 -0.01 0.21 0.17 -0.03 -0.27 -0.25 0.01 16 17 18 A A A Frequencies -- 552.0778 560.5613 607.8280 Red. masses -- 3.1641 4.5620 4.2292 Frc consts -- 0.5682 0.8446 0.9206 IR Inten -- 2.0586 6.9316 8.9489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.04 0.17 0.07 -0.11 -0.05 -0.07 0.04 2 6 -0.11 -0.09 -0.11 0.01 0.15 -0.08 -0.13 0.08 -0.16 3 6 -0.04 -0.08 0.04 0.06 0.05 0.08 -0.04 0.02 -0.11 4 6 -0.07 0.00 0.02 -0.02 -0.15 0.06 0.12 -0.06 0.20 5 6 -0.08 0.02 0.01 -0.18 -0.12 0.01 0.00 0.01 -0.10 6 6 0.05 0.12 0.02 -0.08 -0.03 0.04 -0.01 -0.07 0.09 7 6 0.06 0.07 -0.01 -0.07 0.19 0.06 -0.04 -0.04 -0.03 8 6 0.13 -0.02 0.07 0.09 0.09 0.02 -0.01 -0.02 0.01 9 6 0.13 -0.07 -0.07 0.14 -0.09 -0.10 0.03 0.00 0.03 10 6 -0.10 0.00 -0.04 0.07 -0.08 -0.02 0.10 -0.02 0.05 11 1 -0.30 -0.06 -0.03 -0.25 -0.11 0.01 0.41 -0.01 0.01 12 1 -0.03 0.16 0.19 0.20 -0.11 0.29 -0.03 0.09 -0.25 13 1 0.16 -0.01 0.05 0.06 -0.09 0.03 0.01 -0.06 -0.15 14 1 0.09 -0.18 -0.07 0.18 -0.19 -0.10 0.00 0.19 0.03 15 1 -0.06 0.06 -0.18 -0.12 0.20 -0.06 -0.11 0.01 -0.28 16 1 0.10 0.10 -0.07 0.10 -0.11 -0.07 -0.07 -0.04 0.01 17 1 -0.09 -0.06 -0.07 -0.19 -0.06 -0.02 -0.05 0.10 -0.31 18 1 -0.02 0.03 0.01 -0.13 -0.18 0.04 0.13 -0.21 0.29 19 7 0.02 0.01 0.01 0.00 -0.03 -0.03 0.07 0.23 0.11 20 8 -0.01 0.00 -0.01 -0.03 0.03 -0.02 -0.04 -0.05 -0.08 21 8 0.01 -0.01 0.00 0.01 0.02 -0.01 -0.00 -0.08 -0.06 22 8 0.14 0.04 0.00 -0.15 -0.05 0.08 -0.01 0.06 0.07 23 1 -0.28 -0.21 0.47 0.27 -0.04 0.00 -0.12 -0.02 0.01 24 1 0.10 0.37 0.11 0.32 0.15 -0.10 0.14 -0.17 0.00 19 20 21 A A A Frequencies -- 641.2262 701.8189 754.3061 Red. masses -- 4.0420 5.3191 2.1260 Frc consts -- 0.9792 1.5436 0.7127 IR Inten -- 140.0255 7.4107 59.9820 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 -0.10 -0.04 0.07 -0.02 -0.02 -0.03 2 6 0.08 -0.00 0.10 0.11 -0.14 0.10 -0.06 0.01 -0.08 3 6 -0.00 -0.02 0.04 0.09 0.09 -0.13 0.06 -0.02 0.14 4 6 -0.14 0.10 -0.09 0.23 -0.18 -0.08 0.05 -0.05 -0.10 5 6 -0.03 -0.08 0.08 0.01 -0.05 -0.02 0.01 0.04 -0.06 6 6 -0.01 -0.02 -0.09 -0.07 -0.07 0.01 -0.02 0.02 -0.04 7 6 0.04 -0.04 -0.01 -0.11 0.27 0.08 -0.03 0.03 -0.03 8 6 0.01 -0.04 -0.00 0.05 0.13 0.09 -0.00 0.01 -0.03 9 6 0.03 -0.02 -0.04 -0.07 0.03 0.02 -0.01 -0.00 0.04 10 6 -0.03 0.01 -0.03 -0.13 0.04 -0.03 0.01 -0.02 0.02 11 1 -0.22 -0.01 -0.01 -0.17 0.01 -0.03 0.14 0.04 0.01 12 1 0.05 -0.03 0.16 -0.12 0.05 0.02 -0.04 -0.01 -0.11 13 1 0.07 0.03 0.06 -0.04 0.06 0.07 -0.03 -0.06 -0.11 14 1 0.04 -0.11 -0.04 -0.15 -0.05 0.01 -0.04 0.14 0.04 15 1 0.11 -0.09 0.23 -0.04 0.36 -0.00 0.07 -0.04 0.33 16 1 0.07 -0.07 0.13 0.12 -0.16 -0.06 0.13 -0.07 0.53 17 1 0.08 -0.26 0.56 0.02 0.21 0.11 0.14 0.01 0.53 18 1 0.04 -0.29 0.21 0.30 -0.27 -0.01 -0.09 -0.10 -0.10 19 7 0.14 0.23 0.21 -0.01 0.08 0.04 -0.06 0.09 -0.03 20 8 -0.10 -0.04 -0.09 -0.01 -0.04 0.00 0.09 -0.04 0.00 21 8 -0.01 -0.06 -0.11 -0.03 -0.01 -0.04 -0.04 -0.04 0.06 22 8 -0.02 -0.00 -0.03 0.08 -0.09 -0.10 0.00 0.01 0.03 23 1 0.12 0.04 -0.07 -0.10 -0.00 -0.01 -0.08 -0.08 0.14 24 1 -0.12 0.04 -0.01 -0.35 -0.04 0.08 0.20 0.10 -0.02 22 23 24 A A A Frequencies -- 767.2100 784.5842 839.4477 Red. masses -- 6.3465 3.8672 2.0870 Frc consts -- 2.2010 1.4026 0.8665 IR Inten -- 169.2146 71.4587 31.9016 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 -0.00 0.02 0.03 -0.01 0.00 -0.00 0.01 2 6 0.07 0.02 0.14 0.02 0.05 -0.02 0.01 -0.02 0.04 3 6 -0.11 -0.08 -0.22 0.08 -0.10 0.00 -0.07 0.04 -0.10 4 6 -0.03 -0.15 0.07 0.05 -0.13 0.01 0.00 0.01 0.15 5 6 -0.20 0.00 0.01 -0.15 0.00 0.00 0.01 0.05 -0.14 6 6 0.12 0.19 0.04 0.08 0.19 0.00 -0.01 0.01 -0.02 7 6 0.11 -0.02 -0.05 0.07 0.04 -0.05 -0.03 -0.02 -0.08 8 6 0.05 -0.09 0.06 0.05 -0.06 -0.07 0.00 -0.01 0.10 9 6 -0.08 0.01 0.04 -0.12 -0.00 0.12 0.04 -0.01 -0.01 10 6 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 0.04 0.02 -0.04 11 1 -0.16 0.01 -0.03 0.32 0.08 -0.00 -0.22 -0.01 -0.01 12 1 0.01 -0.23 0.05 -0.27 -0.14 -0.39 0.14 0.01 0.21 13 1 0.02 0.06 0.03 -0.04 -0.04 -0.17 0.07 0.00 -0.02 14 1 -0.18 -0.04 0.03 -0.16 0.27 0.12 -0.10 -0.07 -0.02 15 1 -0.06 -0.08 -0.17 0.01 -0.09 0.17 0.05 -0.06 0.17 16 1 0.21 0.16 -0.04 0.25 0.11 0.18 0.10 -0.06 0.67 17 1 -0.21 -0.20 -0.06 -0.13 -0.06 0.07 0.13 -0.02 0.39 18 1 0.05 0.15 -0.11 0.21 -0.15 0.07 -0.12 -0.16 0.21 19 7 -0.11 0.21 -0.11 0.08 -0.13 0.07 0.01 -0.09 -0.02 20 8 0.20 -0.06 -0.05 -0.14 0.03 0.04 -0.03 0.03 0.01 21 8 -0.04 -0.13 0.16 0.04 0.08 -0.12 0.03 0.02 -0.02 22 8 -0.03 0.03 -0.02 0.00 0.02 0.01 -0.00 -0.00 -0.01 23 1 0.31 0.12 -0.24 0.11 0.00 -0.04 0.01 0.00 -0.01 24 1 -0.19 -0.07 -0.02 0.09 -0.04 -0.02 -0.15 0.04 0.02 25 26 27 A A A Frequencies -- 860.6028 885.1208 903.3426 Red. masses -- 1.6772 2.4639 2.5998 Frc consts -- 0.7319 1.1373 1.2500 IR Inten -- 1.2113 8.3287 5.5399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.13 0.06 -0.10 -0.01 -0.06 0.20 0.02 2 6 -0.03 -0.05 0.11 -0.09 -0.01 0.00 -0.05 -0.05 -0.01 3 6 -0.04 -0.00 -0.03 -0.04 -0.06 0.03 -0.02 -0.04 0.02 4 6 0.02 -0.01 -0.01 0.08 -0.11 -0.09 0.03 -0.05 -0.04 5 6 0.02 0.00 0.03 0.02 0.06 0.01 0.02 0.01 0.01 6 6 -0.00 -0.01 0.01 -0.00 0.06 0.01 0.04 0.05 -0.00 7 6 -0.01 0.01 -0.01 0.02 -0.05 0.01 -0.00 0.03 0.02 8 6 -0.01 0.02 -0.04 -0.01 0.00 0.03 -0.04 -0.01 -0.00 9 6 0.02 -0.02 0.10 -0.08 0.18 -0.03 -0.09 -0.17 -0.06 10 6 0.07 -0.02 -0.03 0.09 0.01 -0.06 0.19 0.00 0.06 11 1 -0.18 0.28 0.05 -0.28 -0.18 -0.04 -0.02 -0.08 0.08 12 1 0.16 -0.17 0.16 0.25 -0.14 0.27 0.26 -0.08 0.22 13 1 -0.01 -0.15 -0.29 -0.17 0.28 0.47 -0.28 -0.31 -0.14 14 1 -0.12 0.33 0.10 0.06 -0.38 -0.05 -0.21 -0.18 -0.06 15 1 0.03 -0.00 0.08 -0.05 -0.06 -0.10 -0.01 0.04 -0.01 16 1 -0.04 0.01 -0.09 -0.10 0.11 -0.02 0.04 0.06 -0.07 17 1 -0.02 0.06 -0.17 0.03 0.16 0.08 0.02 0.01 -0.01 18 1 0.12 0.06 -0.03 0.13 -0.11 -0.07 0.05 -0.04 -0.04 19 7 0.01 0.01 0.01 0.02 -0.00 0.03 0.01 0.00 0.02 20 8 -0.01 -0.00 0.00 -0.04 -0.01 0.02 -0.02 -0.01 0.01 21 8 0.01 0.00 -0.01 0.01 0.01 -0.04 0.01 0.00 -0.02 22 8 -0.03 0.04 -0.00 -0.02 0.05 0.03 0.03 0.01 -0.01 23 1 0.00 -0.27 0.31 -0.01 -0.08 0.02 -0.40 0.47 -0.13 24 1 0.01 0.51 -0.02 0.11 -0.06 -0.01 -0.16 0.00 -0.02 28 29 30 A A A Frequencies -- 975.8221 1031.0993 1039.8875 Red. masses -- 1.3884 2.3340 1.8915 Frc consts -- 0.7790 1.4620 1.2051 IR Inten -- 1.2208 4.8206 1.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.09 0.04 0.00 0.03 0.09 -0.04 2 6 -0.02 0.00 -0.02 -0.05 -0.03 0.02 -0.06 -0.05 0.04 3 6 0.03 -0.00 0.00 -0.11 -0.09 0.00 -0.05 -0.09 -0.02 4 6 0.03 0.05 0.01 -0.05 -0.07 -0.02 -0.02 0.03 0.02 5 6 -0.06 -0.04 0.06 0.18 0.02 0.04 0.06 0.00 -0.00 6 6 -0.01 -0.06 -0.05 0.02 0.04 0.03 -0.05 -0.03 -0.10 7 6 -0.01 0.02 -0.09 -0.12 0.11 -0.07 0.00 0.05 0.12 8 6 0.02 0.00 0.04 0.00 -0.03 0.03 0.04 -0.01 -0.02 9 6 -0.02 0.02 -0.00 0.05 -0.02 -0.02 0.02 0.05 0.00 10 6 0.02 -0.00 -0.01 -0.07 0.02 -0.00 -0.03 -0.09 0.02 11 1 -0.05 -0.11 -0.02 0.07 -0.06 -0.03 0.14 -0.11 -0.01 12 1 0.05 0.00 0.06 -0.10 0.01 -0.09 -0.08 -0.39 -0.18 13 1 -0.00 0.05 0.06 0.21 0.07 -0.02 0.06 0.09 0.08 14 1 -0.11 -0.12 -0.01 -0.04 -0.02 -0.02 0.22 0.08 0.02 15 1 0.20 -0.03 0.38 0.01 -0.06 0.63 -0.16 0.18 -0.48 16 1 0.19 -0.17 0.33 -0.09 0.10 -0.09 0.14 -0.13 0.49 17 1 -0.17 0.01 -0.43 0.10 0.06 -0.39 0.04 0.04 -0.11 18 1 0.24 0.48 -0.19 -0.08 -0.28 0.11 0.07 0.14 -0.03 19 7 0.01 0.01 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 20 8 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 21 8 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 22 8 -0.00 0.01 0.01 0.00 0.02 0.00 0.01 0.03 -0.00 23 1 -0.07 0.05 -0.02 0.16 0.06 -0.11 -0.03 0.13 -0.04 24 1 0.04 -0.06 0.00 0.20 -0.17 -0.04 0.02 0.04 -0.05 31 32 33 A A A Frequencies -- 1043.7149 1064.7396 1083.5209 Red. masses -- 1.8692 1.8389 2.3066 Frc consts -- 1.1997 1.2283 1.5955 IR Inten -- 10.1275 16.9951 0.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.00 0.07 -0.04 -0.04 -0.05 0.05 -0.13 2 6 0.04 0.02 0.01 -0.03 -0.03 0.06 0.05 -0.03 0.10 3 6 -0.03 0.04 0.01 -0.05 -0.08 -0.02 -0.04 0.08 -0.03 4 6 0.00 -0.08 -0.03 0.03 0.04 0.02 0.01 -0.05 -0.01 5 6 0.03 0.00 0.08 -0.01 -0.00 -0.10 -0.04 0.03 0.02 6 6 -0.00 0.07 -0.10 0.03 -0.04 0.03 -0.02 -0.00 0.02 7 6 0.02 -0.04 0.06 -0.03 0.07 0.03 0.05 -0.07 -0.08 8 6 -0.07 0.01 0.01 -0.02 -0.03 0.01 0.00 0.05 0.10 9 6 -0.00 -0.08 -0.05 -0.03 -0.06 -0.06 0.02 0.02 -0.12 10 6 -0.01 0.12 0.03 -0.02 0.11 0.05 -0.03 -0.07 0.13 11 1 0.02 0.22 0.04 0.12 0.13 0.04 0.39 -0.11 0.07 12 1 -0.04 0.44 0.04 -0.08 0.27 -0.05 -0.20 0.03 -0.27 13 1 -0.08 -0.13 -0.08 -0.06 -0.05 0.01 -0.16 0.01 0.18 14 1 -0.04 -0.05 -0.05 -0.04 -0.13 -0.07 0.33 -0.12 -0.10 15 1 -0.09 0.03 -0.31 0.00 0.12 -0.06 0.22 -0.06 0.14 16 1 0.10 0.01 0.53 0.11 -0.07 -0.22 -0.19 0.07 -0.01 17 1 -0.07 0.08 -0.38 0.10 -0.15 0.39 -0.06 0.20 0.01 18 1 -0.09 -0.08 -0.05 0.20 0.51 -0.24 -0.01 -0.08 -0.00 19 7 0.00 0.01 0.01 0.01 0.00 0.02 0.00 0.00 -0.00 20 8 -0.01 -0.01 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 21 8 0.01 -0.00 -0.01 0.02 0.00 -0.02 0.01 -0.00 -0.00 22 8 -0.01 -0.02 -0.00 -0.01 0.03 0.01 -0.01 -0.01 -0.02 23 1 0.15 -0.16 0.04 0.12 -0.10 0.04 -0.23 -0.01 0.19 24 1 0.13 -0.03 0.00 0.35 -0.08 -0.06 0.32 0.19 -0.11 34 35 36 A A A Frequencies -- 1089.9965 1122.2267 1168.2638 Red. masses -- 2.0255 1.7312 1.4000 Frc consts -- 1.4178 1.2845 1.1258 IR Inten -- 102.5495 28.3305 31.8069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.05 0.06 0.02 0.02 -0.01 0.00 0.03 2 6 -0.00 -0.00 -0.04 -0.07 -0.05 0.01 0.03 0.06 -0.06 3 6 -0.10 0.04 0.04 -0.04 -0.03 0.03 -0.07 -0.07 0.04 4 6 0.03 -0.11 -0.03 0.01 0.03 -0.01 0.01 0.00 -0.02 5 6 -0.01 0.05 -0.02 -0.06 0.05 0.03 0.00 0.00 -0.01 6 6 -0.01 -0.01 0.02 -0.06 -0.08 0.01 0.00 0.00 0.00 7 6 0.05 -0.04 -0.02 0.12 -0.01 -0.03 0.00 0.03 -0.01 8 6 -0.06 0.07 0.01 0.02 0.05 -0.03 -0.06 -0.02 0.06 9 6 0.10 -0.02 0.04 0.01 -0.05 0.03 0.01 0.01 -0.05 10 6 -0.05 -0.05 -0.05 -0.04 0.04 -0.03 0.01 -0.03 0.02 11 1 -0.07 -0.04 -0.05 -0.05 -0.02 -0.03 0.03 0.29 0.06 12 1 -0.02 -0.05 0.00 -0.02 0.07 0.02 0.00 0.01 -0.01 13 1 0.18 -0.03 -0.12 0.05 -0.07 -0.11 -0.21 -0.08 0.06 14 1 0.05 0.18 0.04 -0.22 -0.01 0.01 0.42 0.14 -0.02 15 1 0.18 0.04 -0.04 0.39 0.18 -0.13 0.14 0.09 0.06 16 1 -0.20 0.07 -0.01 -0.12 -0.06 0.00 0.02 -0.00 0.00 17 1 0.01 0.21 0.14 -0.08 0.49 0.10 0.01 0.01 0.01 18 1 -0.31 0.50 -0.49 0.36 -0.29 0.29 0.48 -0.01 0.11 19 7 0.02 0.04 0.04 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 20 8 -0.05 -0.04 0.06 0.02 0.02 -0.03 0.01 0.01 -0.01 21 8 0.05 -0.00 -0.04 -0.02 0.00 0.02 -0.01 0.00 0.00 22 8 0.02 -0.03 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.00 23 1 0.14 0.09 -0.13 0.11 0.06 -0.09 0.28 -0.11 -0.05 24 1 -0.19 -0.08 0.03 0.17 -0.18 -0.02 -0.47 0.19 0.08 37 38 39 A A A Frequencies -- 1170.6176 1199.7854 1218.0477 Red. masses -- 1.6888 1.2498 1.9207 Frc consts -- 1.3635 1.0600 1.6790 IR Inten -- 7.2326 16.3326 59.5198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.01 -0.01 -0.00 -0.10 0.03 -0.04 2 6 0.04 0.01 0.02 0.00 0.00 -0.00 0.11 0.10 0.01 3 6 -0.05 0.05 0.05 -0.02 0.02 -0.00 -0.04 -0.13 -0.02 4 6 0.05 -0.01 -0.02 0.03 0.03 -0.01 -0.04 -0.01 0.02 5 6 -0.02 -0.03 -0.02 -0.04 0.03 0.03 0.04 0.03 -0.00 6 6 0.04 0.06 -0.01 0.06 -0.02 -0.02 -0.02 -0.03 0.00 7 6 -0.03 -0.02 0.03 -0.02 0.01 0.00 0.02 0.05 0.01 8 6 -0.16 -0.01 -0.00 -0.08 -0.07 0.01 0.01 -0.03 -0.04 9 6 0.10 0.01 0.03 0.02 -0.01 -0.02 0.01 0.07 0.06 10 6 -0.01 -0.04 -0.03 0.01 0.00 0.00 0.04 -0.08 0.01 11 1 -0.01 -0.34 -0.07 0.01 0.06 0.01 0.03 -0.45 -0.05 12 1 0.01 0.12 0.04 0.01 -0.12 -0.02 0.00 0.60 0.11 13 1 0.40 0.16 -0.03 0.20 0.11 0.03 -0.16 -0.04 0.00 14 1 -0.13 0.03 0.02 0.11 0.03 -0.01 -0.30 -0.13 0.03 15 1 -0.06 0.01 -0.07 -0.07 -0.03 0.04 0.05 0.09 -0.03 16 1 0.08 0.04 -0.02 0.63 -0.27 -0.22 0.08 -0.08 -0.03 17 1 0.01 -0.29 0.03 -0.07 0.53 0.07 0.03 0.31 0.04 18 1 0.60 -0.01 0.13 -0.25 -0.12 0.01 -0.13 0.03 -0.03 19 7 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 20 8 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 21 8 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 22 8 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 23 1 -0.21 0.09 0.03 -0.08 0.02 0.02 0.16 -0.14 0.03 24 1 0.24 -0.07 -0.05 -0.03 0.02 0.01 0.06 0.12 -0.03 40 41 42 A A A Frequencies -- 1231.7250 1288.4586 1292.5613 Red. masses -- 1.4362 1.5561 1.3335 Frc consts -- 1.2838 1.5220 1.3126 IR Inten -- 59.6991 32.9034 17.8339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.00 -0.02 0.06 0.00 0.00 0.03 -0.03 2 6 0.06 0.06 -0.01 -0.08 -0.07 0.02 -0.08 -0.06 -0.02 3 6 0.02 -0.04 -0.02 0.08 0.00 -0.04 0.02 0.03 0.01 4 6 -0.02 -0.01 0.01 0.06 0.04 -0.01 0.03 0.02 -0.01 5 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.02 -0.00 0.01 6 6 -0.04 0.01 0.01 0.00 0.02 0.00 0.01 0.01 -0.00 7 6 0.04 0.07 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.00 8 6 -0.05 -0.09 -0.02 -0.08 -0.07 0.04 -0.03 0.01 -0.02 9 6 -0.03 -0.03 -0.02 0.01 0.02 0.02 0.02 0.01 -0.03 10 6 0.03 0.03 0.02 0.01 -0.03 -0.05 0.02 -0.01 0.10 11 1 0.01 0.10 0.04 -0.07 -0.15 -0.06 0.20 -0.08 0.07 12 1 0.04 -0.24 -0.02 0.04 0.26 0.09 -0.04 -0.01 -0.05 13 1 0.39 0.24 0.05 -0.19 -0.10 0.00 0.27 0.17 0.05 14 1 -0.06 -0.05 -0.03 0.36 0.24 0.06 -0.43 -0.31 -0.07 15 1 0.52 0.41 -0.07 0.38 0.29 -0.04 0.06 0.04 -0.02 16 1 -0.25 0.10 0.08 0.01 0.02 -0.00 -0.00 0.01 -0.01 17 1 0.01 -0.06 -0.03 -0.04 -0.28 -0.07 -0.02 -0.12 -0.02 18 1 -0.16 0.00 -0.04 -0.32 -0.16 0.02 -0.08 -0.05 0.01 19 7 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 20 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 21 8 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 22 8 -0.02 0.01 0.01 0.01 0.02 -0.00 0.02 -0.00 -0.00 23 1 -0.31 0.05 0.08 0.29 -0.07 -0.07 0.49 -0.21 -0.05 24 1 -0.05 0.07 0.02 0.21 -0.13 -0.05 -0.38 0.24 0.03 43 44 45 A A A Frequencies -- 1361.7969 1368.5721 1381.6296 Red. masses -- 4.3080 1.4355 1.8413 Frc consts -- 4.7070 1.5842 2.0709 IR Inten -- 222.5212 1.5199 40.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.16 -0.05 -0.05 0.04 -0.01 0.02 2 6 0.04 0.04 -0.01 -0.03 -0.02 -0.01 0.02 0.02 0.00 3 6 -0.07 -0.05 0.01 0.00 -0.00 -0.00 -0.03 -0.06 -0.01 4 6 0.06 0.10 -0.05 0.02 0.01 -0.00 0.10 0.04 -0.01 5 6 -0.04 0.06 0.04 -0.00 -0.00 0.00 -0.02 -0.01 0.01 6 6 -0.04 -0.04 0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 7 6 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.04 0.04 -0.01 0.01 -0.00 0.00 -0.05 -0.00 0.01 9 6 0.05 0.02 -0.00 -0.01 -0.01 0.02 0.15 0.08 -0.01 10 6 -0.03 -0.01 0.01 -0.04 0.00 0.01 -0.06 -0.06 -0.01 11 1 0.01 0.14 0.02 0.07 -0.39 -0.06 0.01 0.44 0.06 12 1 -0.05 -0.07 -0.05 -0.09 0.43 0.02 -0.07 -0.09 -0.06 13 1 -0.18 -0.12 -0.04 -0.05 -0.04 0.01 -0.41 -0.25 -0.06 14 1 -0.22 -0.16 -0.03 0.10 0.14 0.04 -0.41 -0.30 -0.06 15 1 0.05 0.00 -0.01 0.01 0.01 0.00 0.07 0.05 -0.01 16 1 0.15 -0.14 -0.07 0.00 -0.00 -0.00 0.04 -0.00 -0.02 17 1 -0.05 -0.48 -0.15 -0.00 -0.05 -0.01 -0.01 -0.15 -0.02 18 1 0.04 -0.40 0.25 -0.07 -0.02 -0.01 -0.28 -0.05 -0.06 19 7 -0.16 0.12 -0.16 0.01 -0.01 0.01 0.04 -0.04 0.04 20 8 -0.10 -0.10 0.21 0.01 0.00 -0.01 0.03 0.02 -0.05 21 8 0.24 -0.03 -0.07 -0.01 0.00 0.00 -0.07 0.01 0.02 22 8 -0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 23 1 -0.23 0.10 0.03 -0.42 0.22 0.01 -0.26 0.14 0.04 24 1 -0.06 0.02 0.02 -0.49 0.30 0.05 0.02 -0.09 0.00 46 47 48 A A A Frequencies -- 1398.9662 1409.3623 1447.2655 Red. masses -- 1.5158 2.8966 2.1625 Frc consts -- 1.7478 3.3899 2.6687 IR Inten -- 7.8524 24.0411 49.9149 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.03 0.02 0.00 -0.02 -0.00 0.00 2 6 -0.03 -0.04 0.00 0.02 0.03 0.01 0.03 0.04 0.01 3 6 0.05 0.02 -0.01 -0.19 -0.04 0.03 -0.04 -0.07 -0.00 4 6 -0.05 -0.02 0.01 0.23 0.13 -0.04 0.02 -0.05 -0.01 5 6 0.01 0.01 -0.00 -0.03 -0.12 0.00 0.01 0.18 0.02 6 6 0.01 -0.01 -0.00 -0.07 0.01 0.02 -0.06 -0.02 0.01 7 6 -0.01 -0.00 0.00 0.11 0.07 -0.03 -0.05 -0.10 -0.00 8 6 0.01 0.00 -0.01 0.05 0.01 -0.01 0.06 0.14 0.00 9 6 -0.05 0.02 -0.01 -0.10 -0.06 -0.01 -0.05 -0.05 -0.01 10 6 0.01 -0.17 -0.02 0.04 -0.03 -0.01 0.01 -0.00 0.00 11 1 -0.03 0.67 0.11 -0.03 0.09 0.02 -0.02 0.02 0.01 12 1 -0.02 0.56 0.09 0.04 0.18 0.06 0.01 0.02 -0.01 13 1 0.25 0.22 0.08 0.40 0.25 0.07 0.23 0.14 0.08 14 1 -0.04 -0.05 -0.01 0.19 0.14 0.02 0.04 0.13 0.01 15 1 -0.02 -0.00 -0.01 -0.37 -0.29 0.07 0.25 0.09 -0.06 16 1 -0.01 0.00 0.00 -0.22 0.07 0.07 0.51 -0.28 -0.19 17 1 0.01 0.06 0.02 -0.04 -0.12 -0.05 0.04 -0.58 -0.09 18 1 0.09 0.03 0.01 -0.39 -0.16 -0.02 -0.08 -0.04 -0.04 19 7 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.04 -0.03 0.04 20 8 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.02 0.02 -0.04 21 8 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.05 0.01 0.01 22 8 -0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 23 1 -0.11 0.13 -0.01 0.08 -0.02 -0.03 0.00 -0.00 -0.02 24 1 0.03 -0.07 -0.01 0.10 -0.01 -0.01 0.04 0.02 0.00 49 50 51 A A A Frequencies -- 1479.3805 1489.5159 1503.2234 Red. masses -- 1.1454 1.6432 1.6648 Frc consts -- 1.4770 2.1479 2.2164 IR Inten -- 7.9486 89.6995 63.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.04 0.01 0.03 -0.02 0.00 0.02 -0.00 2 6 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 3 6 -0.02 0.03 0.01 0.04 -0.10 -0.03 -0.01 0.09 0.02 4 6 -0.00 -0.01 -0.00 0.01 0.03 0.00 -0.02 -0.03 0.00 5 6 0.02 0.00 -0.00 -0.05 0.01 0.02 0.06 -0.02 -0.02 6 6 -0.04 0.01 0.01 0.12 -0.04 -0.04 -0.14 0.05 0.05 7 6 0.02 0.00 -0.01 -0.06 -0.02 0.02 0.08 0.03 -0.02 8 6 0.02 -0.03 -0.01 -0.03 0.10 0.02 0.01 -0.10 -0.02 9 6 -0.02 0.02 0.02 0.02 -0.05 -0.04 0.04 -0.03 -0.04 10 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 11 1 -0.01 -0.03 -0.01 0.06 -0.01 -0.01 0.11 0.02 -0.02 12 1 0.00 0.02 -0.00 0.03 -0.03 0.05 0.05 -0.02 0.11 13 1 0.05 -0.04 -0.28 -0.01 0.10 0.47 -0.24 0.03 0.59 14 1 0.17 -0.24 0.01 -0.24 0.44 -0.01 -0.36 0.48 -0.02 15 1 0.03 0.01 -0.01 -0.06 -0.01 0.01 -0.00 -0.04 0.00 16 1 0.09 -0.05 -0.03 -0.26 0.13 0.09 0.26 -0.13 -0.09 17 1 0.02 -0.05 -0.02 -0.06 0.11 0.04 0.07 -0.08 -0.04 18 1 0.03 0.01 -0.01 -0.08 -0.05 0.03 0.07 0.05 -0.03 19 7 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 21 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 23 1 -0.05 -0.26 0.59 -0.06 -0.16 0.38 0.02 -0.05 0.09 24 1 -0.30 -0.53 -0.12 -0.18 -0.34 -0.08 -0.04 -0.10 -0.02 52 53 54 A A A Frequencies -- 1524.8731 1583.7960 1630.4811 Red. masses -- 1.0879 3.3045 6.6286 Frc consts -- 1.4904 4.8838 10.3826 IR Inten -- 6.5180 21.0917 53.4588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.01 -0.00 3 6 0.01 -0.01 -0.00 0.11 -0.04 -0.04 0.22 -0.25 -0.11 4 6 -0.00 -0.00 0.00 -0.05 -0.06 0.01 -0.05 0.06 0.03 5 6 -0.00 0.01 0.00 -0.03 0.21 0.04 0.12 -0.26 -0.07 6 6 0.00 -0.01 -0.00 -0.03 -0.16 -0.02 -0.25 0.22 0.10 7 6 0.00 0.00 -0.00 0.22 0.16 -0.04 0.12 -0.08 -0.05 8 6 -0.00 0.01 0.00 -0.18 -0.02 0.05 -0.20 0.29 0.11 9 6 -0.01 0.01 0.00 0.03 0.00 -0.00 0.02 -0.03 -0.00 10 6 -0.07 0.00 -0.04 0.00 0.01 0.00 -0.00 0.02 0.01 11 1 0.69 0.05 -0.10 -0.06 -0.04 0.01 -0.03 -0.03 0.01 12 1 0.24 -0.09 0.64 -0.02 -0.03 -0.07 -0.02 -0.05 -0.06 13 1 0.03 -0.00 -0.10 0.05 -0.01 -0.08 0.22 0.03 -0.19 14 1 0.07 -0.07 0.00 0.07 -0.05 -0.00 0.14 -0.09 0.00 15 1 -0.02 -0.01 0.00 -0.61 -0.42 0.12 -0.01 -0.19 -0.04 16 1 -0.01 -0.00 0.00 -0.17 -0.13 0.02 0.42 -0.06 -0.12 17 1 -0.00 -0.01 -0.00 -0.02 -0.39 -0.05 0.12 0.33 0.00 18 1 -0.01 -0.00 0.00 -0.04 -0.04 -0.01 -0.05 0.08 0.00 19 7 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.03 20 8 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.02 0.03 21 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.00 22 8 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 23 1 -0.01 0.01 -0.03 0.01 -0.01 -0.00 -0.02 -0.01 0.02 24 1 0.02 0.02 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 55 56 57 A A A Frequencies -- 1774.6741 1783.5144 3029.2163 Red. masses -- 13.3239 12.8667 1.0708 Frc consts -- 24.7239 24.1140 5.7892 IR Inten -- 292.0695 36.9912 2.2308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.06 -0.02 -0.03 0.00 0.02 -0.05 2 6 0.29 -0.32 -0.20 -0.42 0.44 0.28 0.00 -0.00 -0.00 3 6 -0.04 0.01 0.01 0.06 0.03 -0.02 -0.00 0.00 -0.00 4 6 -0.02 -0.02 0.00 -0.04 -0.00 0.01 0.00 -0.00 -0.00 5 6 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 6 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 8 6 0.01 0.01 -0.00 -0.02 -0.04 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.04 10 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.02 11 1 0.03 -0.03 -0.01 -0.03 0.03 0.01 -0.02 0.03 -0.20 12 1 -0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.07 0.13 -0.05 14 1 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.03 -0.04 0.59 15 1 0.00 -0.00 0.01 -0.03 -0.02 0.01 0.00 -0.00 -0.00 16 1 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 17 1 0.01 -0.07 -0.02 0.02 -0.01 0.01 -0.00 -0.00 0.00 18 1 0.14 -0.08 0.06 0.10 0.01 0.04 -0.00 0.00 0.01 19 7 0.50 0.11 -0.41 0.33 0.08 -0.28 0.00 0.00 -0.00 20 8 -0.14 -0.11 0.24 -0.10 -0.08 0.17 -0.00 -0.00 0.00 21 8 -0.29 0.02 0.10 -0.19 0.01 0.07 -0.00 -0.00 0.00 22 8 -0.17 0.23 0.13 0.24 -0.32 -0.18 -0.00 0.00 0.00 23 1 0.13 -0.05 -0.05 -0.18 0.06 0.07 -0.06 -0.12 -0.08 24 1 -0.03 0.01 0.00 0.03 -0.01 -0.01 0.03 -0.14 0.73 58 59 60 A A A Frequencies -- 3031.3036 3067.1457 3076.7361 Red. masses -- 1.0697 1.0669 1.0817 Frc consts -- 5.7913 5.9137 6.0331 IR Inten -- 0.5791 12.6211 47.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.04 0.00 0.01 -0.01 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.07 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.01 -0.01 -0.06 0.01 -0.01 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.04 0.01 -0.06 0.00 -0.00 0.00 11 1 -0.00 0.01 -0.02 0.09 -0.13 0.87 -0.00 0.00 -0.02 12 1 0.00 -0.00 -0.00 0.33 0.04 -0.16 -0.00 -0.00 0.00 13 1 -0.10 0.18 -0.07 -0.10 0.16 -0.06 -0.00 0.00 -0.00 14 1 -0.04 -0.05 0.74 -0.00 -0.01 0.08 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 18 1 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.21 0.51 0.83 19 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.06 0.11 0.07 -0.04 -0.07 -0.04 0.00 0.00 0.00 24 1 -0.03 0.11 -0.60 0.01 -0.02 0.11 -0.00 0.00 -0.02 61 62 63 A A A Frequencies -- 3099.4231 3127.9040 3135.5789 Red. masses -- 1.0936 1.0990 1.0931 Frc consts -- 6.1900 6.3351 6.3321 IR Inten -- 6.4866 4.6786 0.4143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.06 -0.05 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.07 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 10 6 0.01 -0.00 0.01 -0.07 -0.01 0.06 0.00 0.00 -0.01 11 1 -0.02 0.02 -0.14 -0.05 0.05 -0.35 0.01 -0.01 0.08 12 1 -0.09 -0.01 0.04 0.85 0.10 -0.36 -0.03 -0.01 0.01 13 1 -0.45 0.79 -0.25 -0.01 0.01 -0.00 0.00 -0.01 0.00 14 1 0.02 0.00 -0.27 0.00 0.00 -0.06 -0.00 0.00 0.01 15 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 8 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 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.01 0.02 0.01 0.03 0.06 0.03 0.41 0.77 0.42 24 1 -0.00 0.00 -0.01 -0.00 0.01 -0.04 0.00 -0.05 0.20 64 65 66 A A A Frequencies -- 3200.7397 3223.5373 3238.3901 Red. masses -- 1.0912 1.0906 1.0972 Frc consts -- 6.5868 6.6768 6.7792 IR Inten -- 0.2793 8.0670 5.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.08 -0.01 0.02 -0.04 0.00 0.01 6 6 0.00 0.01 0.00 0.02 0.03 0.00 -0.03 -0.07 -0.00 7 6 0.04 -0.07 -0.03 -0.01 0.01 0.00 0.01 -0.01 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.01 0.01 -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 -0.50 0.79 0.29 0.05 -0.08 -0.03 -0.06 0.10 0.04 16 1 -0.06 -0.14 -0.01 -0.16 -0.35 -0.01 0.38 0.82 0.03 17 1 0.04 0.00 -0.01 0.89 0.06 -0.19 0.38 0.02 -0.08 18 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 19 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 8 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 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 192.06607 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1731.619702 2703.970445 3932.509349 X 0.999339 0.033399 -0.014344 Y -0.033360 0.999439 0.002948 Z 0.014435 -0.002467 0.999893 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05002 0.03203 0.02203 Rotational constants (GHZ): 1.04223 0.66744 0.45893 Zero-point vibrational energy 492070.0 (Joules/Mol) 117.60756 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.91 87.89 111.90 177.67 180.34 (Kelvin) 284.96 319.60 378.81 433.09 508.43 571.08 581.30 659.42 690.22 745.23 794.32 806.52 874.53 922.58 1009.76 1085.28 1103.84 1128.84 1207.78 1238.22 1273.49 1299.71 1403.99 1483.52 1496.17 1501.67 1531.92 1558.94 1568.26 1614.63 1680.87 1684.26 1726.22 1752.50 1772.18 1853.80 1859.71 1959.32 1969.07 1987.86 2012.80 2027.76 2082.29 2128.50 2143.08 2162.80 2193.95 2278.73 2345.90 2553.36 2566.08 4358.37 4361.37 4412.94 4426.74 4459.38 4500.36 4511.40 4605.15 4637.95 4659.32 Zero-point correction= 0.187420 (Hartree/Particle) Thermal correction to Energy= 0.199443 Thermal correction to Enthalpy= 0.200387 Thermal correction to Gibbs Free Energy= 0.148339 Sum of electronic and zero-point Energies= -666.910982 Sum of electronic and thermal Energies= -666.898958 Sum of electronic and thermal Enthalpies= -666.898014 Sum of electronic and thermal Free Energies= -666.950062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.152 45.485 109.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.288 Vibrational 123.375 39.524 36.593 Vibration 1 0.594 1.981 5.281 Vibration 2 0.597 1.973 4.422 Vibration 3 0.599 1.964 3.946 Vibration 4 0.610 1.929 3.045 Vibration 5 0.610 1.928 3.016 Vibration 6 0.637 1.843 2.151 Vibration 7 0.648 1.807 1.942 Vibration 8 0.670 1.740 1.640 Vibration 9 0.693 1.672 1.411 Vibration 10 0.730 1.568 1.151 Vibration 11 0.763 1.477 0.974 Vibration 12 0.769 1.461 0.948 Vibration 13 0.816 1.342 0.771 Vibration 14 0.836 1.295 0.711 Vibration 15 0.873 1.210 0.615 Vibration 16 0.907 1.135 0.540 Vibration 17 0.916 1.117 0.523 Vibration 18 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.587259D-68 -68.231170 -157.108075 Total V=0 0.945741D+18 17.975772 41.390745 Vib (Bot) 0.365420D-82 -82.437208 -189.818686 Vib (Bot) 1 0.523096D+01 0.718581 1.654595 Vib (Bot) 2 0.338014D+01 0.528935 1.217918 Vib (Bot) 3 0.264876D+01 0.423042 0.974090 Vib (Bot) 4 0.165355D+01 0.218417 0.502923 Vib (Bot) 5 0.162833D+01 0.211742 0.487553 Vib (Bot) 6 0.100751D+01 0.003249 0.007482 Vib (Bot) 7 0.889668D+00 -0.050772 -0.116907 Vib (Bot) 8 0.736526D+00 -0.132812 -0.305811 Vib (Bot) 9 0.631428D+00 -0.199676 -0.459771 Vib (Bot) 10 0.520958D+00 -0.283198 -0.652087 Vib (Bot) 11 0.450057D+00 -0.346732 -0.798380 Vib (Bot) 12 0.439850D+00 -0.356695 -0.821321 Vib (Bot) 13 0.371626D+00 -0.429894 -0.989868 Vib (Bot) 14 0.348709D+00 -0.457537 -1.053518 Vib (Bot) 15 0.312214D+00 -0.505548 -1.164067 Vib (Bot) 16 0.283690D+00 -0.547156 -1.259872 Vib (Bot) 17 0.277110D+00 -0.557348 -1.283341 Vib (Bot) 18 0.243681D+00 -0.613179 -1.411896 Vib (V=0) 0.588484D+04 3.769735 8.680135 Vib (V=0) 1 0.575480D+01 0.760030 1.750035 Vib (V=0) 2 0.391692D+01 0.592945 1.365307 Vib (V=0) 3 0.319554D+01 0.504544 1.161755 Vib (V=0) 4 0.222749D+01 0.347816 0.800875 Vib (V=0) 5 0.220336D+01 0.343086 0.789985 Vib (V=0) 6 0.162476D+01 0.210788 0.485358 Vib (V=0) 7 0.152054D+01 0.181999 0.419068 Vib (V=0) 8 0.139021D+01 0.143080 0.329453 Vib (V=0) 9 0.130542D+01 0.115750 0.266525 Vib (V=0) 10 0.122208D+01 0.087099 0.200553 Vib (V=0) 11 0.117272D+01 0.069194 0.159325 Vib (V=0) 12 0.116593D+01 0.066674 0.153523 Vib (V=0) 13 0.112298D+01 0.050372 0.115987 Vib (V=0) 14 0.110959D+01 0.045162 0.103989 Vib (V=0) 15 0.108947D+01 0.037216 0.085693 Vib (V=0) 16 0.107487D+01 0.031358 0.072203 Vib (V=0) 17 0.107166D+01 0.030055 0.069205 Vib (V=0) 18 0.105622D+01 0.023754 0.054696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.153606D+07 6.186408 14.244730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036748 -0.000013999 0.000008498 2 6 -0.000104331 -0.000025993 -0.000009122 3 6 0.000051664 0.000005621 0.000016702 4 6 -0.000004866 0.000011105 -0.000031527 5 6 0.000026271 0.000004428 0.000003774 6 6 -0.000019665 0.000002393 -0.000009370 7 6 -0.000041361 0.000015208 0.000003994 8 6 0.000026509 -0.000003440 0.000014324 9 6 -0.000004168 0.000004324 0.000002953 10 6 -0.000007876 0.000008618 0.000004736 11 1 0.000000380 -0.000001395 0.000000222 12 1 -0.000002893 0.000000959 -0.000000217 13 1 -0.000000492 -0.000003164 -0.000000993 14 1 0.000005424 -0.000000485 0.000000038 15 1 0.000004701 -0.000016640 0.000002639 16 1 0.000002613 0.000000942 -0.000003086 17 1 -0.000000737 -0.000006106 -0.000006656 18 1 0.000000130 -0.000003610 0.000014295 19 7 -0.000030645 -0.000008800 0.000118440 20 8 0.000005465 0.000004382 0.000001973 21 8 0.000018974 0.000010187 -0.000108307 22 8 0.000044183 0.000006830 -0.000019279 23 1 -0.000000454 0.000001404 -0.000004993 24 1 -0.000005572 0.000007231 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118440 RMS 0.000026905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110139 RMS 0.000012704 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 --- 0.00086 0.00265 0.00355 0.00394 0.00818 Eigenvalues --- 0.01190 0.01224 0.01517 0.01886 0.02182 Eigenvalues --- 0.02261 0.02291 0.02729 0.03070 0.03610 Eigenvalues --- 0.04050 0.04151 0.04207 0.04539 0.05423 Eigenvalues --- 0.05461 0.06498 0.07582 0.07616 0.08027 Eigenvalues --- 0.08275 0.08464 0.09240 0.10558 0.11349 Eigenvalues --- 0.12216 0.12862 0.14184 0.17157 0.17526 Eigenvalues --- 0.17867 0.18552 0.19125 0.20450 0.21475 Eigenvalues --- 0.22744 0.24929 0.25920 0.26487 0.28088 Eigenvalues --- 0.30071 0.31197 0.32528 0.32774 0.32968 Eigenvalues --- 0.33478 0.33896 0.34133 0.34153 0.34638 Eigenvalues --- 0.34858 0.36000 0.36172 0.36708 0.36838 Eigenvalues --- 0.41210 0.41912 0.51391 0.68346 0.85185 Eigenvalues --- 0.87200 Angle between quadratic step and forces= 74.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032920 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85095 -0.00001 0.00000 -0.00005 -0.00005 2.85090 R2 2.90710 -0.00001 0.00000 -0.00006 -0.00006 2.90704 R3 2.06584 0.00000 0.00000 0.00001 0.00001 2.06585 R4 2.08120 0.00001 0.00000 0.00003 0.00003 2.08123 R5 2.85334 0.00005 0.00000 0.00026 0.00026 2.85359 R6 2.30068 -0.00005 0.00000 -0.00009 -0.00009 2.30058 R7 2.77762 0.00000 0.00000 -0.00005 -0.00005 2.77757 R8 2.60808 -0.00000 0.00000 -0.00001 -0.00001 2.60807 R9 2.76591 0.00001 0.00000 0.00002 0.00002 2.76593 R10 2.07407 0.00001 0.00000 0.00001 0.00001 2.07408 R11 3.20753 0.00001 0.00000 0.00025 0.00025 3.20778 R12 2.59797 -0.00002 0.00000 -0.00005 -0.00005 2.59793 R13 2.05356 -0.00001 0.00000 -0.00002 -0.00002 2.05354 R14 2.66020 -0.00002 0.00000 -0.00004 -0.00004 2.66016 R15 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R16 2.69508 -0.00004 0.00000 -0.00009 -0.00009 2.69499 R17 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R18 2.85872 -0.00000 0.00000 -0.00001 -0.00001 2.85871 R19 2.90454 -0.00000 0.00000 -0.00001 -0.00001 2.90453 R20 2.07031 0.00000 0.00000 0.00001 0.00001 2.07032 R21 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 R22 2.07327 0.00000 0.00000 0.00000 0.00000 2.07328 R23 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R24 2.27088 0.00000 0.00000 0.00002 0.00002 2.27089 R25 2.27282 -0.00011 0.00000 -0.00018 -0.00018 2.27264 A1 1.94556 0.00001 0.00000 0.00006 0.00006 1.94562 A2 1.89033 -0.00000 0.00000 0.00007 0.00007 1.89040 A3 1.87214 -0.00000 0.00000 -0.00008 -0.00008 1.87206 A4 1.96314 -0.00001 0.00000 -0.00006 -0.00006 1.96309 A5 1.92220 0.00000 0.00000 0.00006 0.00006 1.92226 A6 1.86648 -0.00000 0.00000 -0.00005 -0.00005 1.86642 A7 2.03545 -0.00002 0.00000 -0.00017 -0.00017 2.03528 A8 2.18840 0.00002 0.00000 0.00018 0.00018 2.18858 A9 2.05933 -0.00000 0.00000 -0.00000 -0.00000 2.05932 A10 2.03776 0.00001 0.00000 -0.00002 -0.00002 2.03773 A11 2.13153 -0.00000 0.00000 0.00002 0.00002 2.13155 A12 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A13 2.05814 -0.00001 0.00000 0.00002 0.00002 2.05816 A14 1.93110 0.00001 0.00000 0.00013 0.00013 1.93123 A15 1.94978 0.00001 0.00000 0.00003 0.00003 1.94981 A16 1.98614 -0.00000 0.00000 -0.00008 -0.00008 1.98605 A17 1.81365 -0.00000 0.00000 -0.00005 -0.00005 1.81360 A18 1.68445 -0.00000 0.00000 -0.00008 -0.00008 1.68437 A19 2.10003 -0.00000 0.00000 -0.00005 -0.00005 2.09999 A20 2.05883 0.00000 0.00000 0.00002 0.00002 2.05885 A21 2.12333 0.00000 0.00000 0.00003 0.00003 2.12336 A22 2.08107 0.00000 0.00000 0.00001 0.00001 2.08108 A23 2.10946 0.00000 0.00000 0.00004 0.00004 2.10950 A24 2.09219 -0.00001 0.00000 -0.00005 -0.00005 2.09214 A25 2.15877 0.00001 0.00000 0.00005 0.00005 2.15882 A26 2.06508 -0.00001 0.00000 -0.00007 -0.00007 2.06501 A27 2.05933 -0.00000 0.00000 0.00002 0.00002 2.05935 A28 2.05361 -0.00000 0.00000 -0.00003 -0.00003 2.05358 A29 2.11822 0.00000 0.00000 0.00004 0.00004 2.11826 A30 2.11129 -0.00000 0.00000 -0.00001 -0.00001 2.11128 A31 1.95956 0.00000 0.00000 0.00006 0.00006 1.95963 A32 1.91517 0.00000 0.00000 -0.00001 -0.00001 1.91516 A33 1.88131 -0.00000 0.00000 -0.00003 -0.00003 1.88129 A34 1.93200 -0.00000 0.00000 -0.00006 -0.00006 1.93194 A35 1.91979 0.00000 0.00000 0.00006 0.00006 1.91986 A36 1.85226 -0.00000 0.00000 -0.00003 -0.00003 1.85223 A37 1.94828 0.00001 0.00000 0.00010 0.00010 1.94838 A38 1.91420 -0.00000 0.00000 -0.00003 -0.00003 1.91417 A39 1.91645 -0.00000 0.00000 -0.00005 -0.00005 1.91640 A40 1.91023 0.00000 0.00000 -0.00002 -0.00002 1.91021 A41 1.91093 -0.00000 0.00000 0.00001 0.00001 1.91094 A42 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A43 2.02339 0.00000 0.00000 -0.00008 -0.00008 2.02331 A44 1.96771 0.00000 0.00000 0.00002 0.00002 1.96773 A45 2.29207 -0.00000 0.00000 0.00006 0.00006 2.29213 D1 0.60640 0.00000 0.00000 0.00045 0.00045 0.60684 D2 -2.53888 0.00000 0.00000 0.00027 0.00027 -2.53861 D3 2.77512 0.00000 0.00000 0.00046 0.00046 2.77559 D4 -0.37015 -0.00000 0.00000 0.00029 0.00029 -0.36986 D5 -1.49913 -0.00000 0.00000 0.00039 0.00039 -1.49874 D6 1.63878 -0.00001 0.00000 0.00022 0.00022 1.63900 D7 -0.97645 -0.00000 0.00000 -0.00003 -0.00003 -0.97648 D8 1.14372 -0.00000 0.00000 -0.00001 -0.00001 1.14371 D9 -3.09905 -0.00000 0.00000 -0.00007 -0.00007 -3.09912 D10 -3.10359 -0.00000 0.00000 -0.00012 -0.00012 -3.10371 D11 -0.98342 -0.00000 0.00000 -0.00010 -0.00010 -0.98352 D12 1.05700 -0.00000 0.00000 -0.00016 -0.00016 1.05684 D13 1.09947 -0.00000 0.00000 -0.00005 -0.00005 1.09942 D14 -3.06355 0.00000 0.00000 -0.00004 -0.00004 -3.06358 D15 -1.02313 -0.00000 0.00000 -0.00010 -0.00010 -1.02322 D16 3.02257 -0.00000 0.00000 -0.00047 -0.00047 3.02209 D17 -0.14253 -0.00001 0.00000 -0.00059 -0.00059 -0.14312 D18 -0.11563 -0.00000 0.00000 -0.00031 -0.00031 -0.11594 D19 3.00246 -0.00000 0.00000 -0.00042 -0.00042 3.00204 D20 3.08075 -0.00001 0.00000 -0.00005 -0.00005 3.08070 D21 0.75168 -0.00000 0.00000 -0.00008 -0.00008 0.75160 D22 -1.10341 -0.00001 0.00000 -0.00008 -0.00008 -1.10348 D23 -0.03760 -0.00000 0.00000 0.00006 0.00006 -0.03753 D24 -2.36667 0.00000 0.00000 0.00003 0.00003 -2.36664 D25 2.06143 -0.00000 0.00000 0.00004 0.00004 2.06147 D26 -3.09191 0.00001 0.00000 0.00028 0.00028 -3.09163 D27 0.03734 0.00001 0.00000 0.00022 0.00022 0.03756 D28 0.02518 0.00000 0.00000 0.00015 0.00015 0.02533 D29 -3.12876 0.00000 0.00000 0.00010 0.00010 -3.12867 D30 0.00954 0.00000 0.00000 -0.00012 -0.00012 0.00942 D31 3.10411 0.00001 0.00000 0.00015 0.00015 3.10426 D32 2.31428 -0.00000 0.00000 0.00001 0.00001 2.31430 D33 -0.87433 0.00000 0.00000 0.00028 0.00028 -0.87405 D34 -2.15889 -0.00001 0.00000 -0.00013 -0.00013 -2.15902 D35 0.93569 -0.00001 0.00000 0.00014 0.00014 0.93583 D36 -0.18330 -0.00000 0.00000 -0.00065 -0.00065 -0.18395 D37 2.96331 0.00000 0.00000 -0.00057 -0.00057 2.96274 D38 2.05362 -0.00000 0.00000 -0.00064 -0.00064 2.05298 D39 -1.08295 0.00000 0.00000 -0.00056 -0.00056 -1.08351 D40 -2.19572 -0.00001 0.00000 -0.00077 -0.00077 -2.19649 D41 0.95089 -0.00001 0.00000 -0.00068 -0.00068 0.95021 D42 0.02898 -0.00000 0.00000 -0.00006 -0.00006 0.02892 D43 3.13763 0.00000 0.00000 0.00015 0.00015 3.13778 D44 -3.06382 -0.00000 0.00000 -0.00034 -0.00034 -3.06416 D45 0.04483 -0.00000 0.00000 -0.00013 -0.00013 0.04470 D46 -0.04353 0.00000 0.00000 0.00030 0.00030 -0.04323 D47 3.09950 0.00001 0.00000 0.00057 0.00057 3.10008 D48 3.13067 -0.00000 0.00000 0.00009 0.00009 3.13076 D49 -0.00949 0.00000 0.00000 0.00037 0.00037 -0.00912 D50 0.01567 -0.00000 0.00000 -0.00035 -0.00035 0.01533 D51 -3.11363 -0.00000 0.00000 -0.00029 -0.00029 -3.11392 D52 -3.12735 -0.00001 0.00000 -0.00062 -0.00062 -3.12797 D53 0.02654 -0.00001 0.00000 -0.00056 -0.00056 0.02597 D54 -0.40637 0.00000 0.00000 0.00029 0.00029 -0.40608 D55 -2.56269 0.00000 0.00000 0.00034 0.00034 -2.56235 D56 1.71074 0.00000 0.00000 0.00039 0.00039 1.71113 D57 2.72247 0.00000 0.00000 0.00023 0.00023 2.72270 D58 0.56615 0.00000 0.00000 0.00028 0.00028 0.56643 D59 -1.44361 0.00000 0.00000 0.00033 0.00033 -1.44328 D60 0.86959 -0.00000 0.00000 -0.00039 -0.00039 0.86919 D61 -1.25288 -0.00000 0.00000 -0.00040 -0.00040 -1.25328 D62 2.99537 -0.00000 0.00000 -0.00038 -0.00038 2.99499 D63 3.01647 -0.00000 0.00000 -0.00041 -0.00041 3.01605 D64 0.89400 -0.00000 0.00000 -0.00042 -0.00042 0.89358 D65 -1.14093 -0.00000 0.00000 -0.00040 -0.00040 -1.14133 D66 -1.22530 -0.00000 0.00000 -0.00044 -0.00044 -1.22575 D67 2.93541 -0.00000 0.00000 -0.00045 -0.00045 2.93496 D68 0.90048 -0.00000 0.00000 -0.00043 -0.00043 0.90005 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.726059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5384 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2175 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4699 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3801 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4637 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,19) 1.6974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3748 -DE/DX = 0.0 ! ! R13 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4077 -DE/DX = 0.0 ! ! R15 R(6,16) 1.085 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4262 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0886 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5128 -DE/DX = 0.0 ! ! R19 R(9,10) 1.537 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0956 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1007 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0971 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R24 R(19,20) 1.2017 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2027 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 111.4725 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.308 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.2658 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.4798 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.1342 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.9414 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6227 -DE/DX = 0.0 ! ! A8 A(1,2,22) 125.3861 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.9908 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.7548 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1277 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.1035 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.9227 -DE/DX = 0.0 ! ! A14 A(3,4,18) 110.644 -DE/DX = 0.0 ! ! A15 A(3,4,19) 111.7141 -DE/DX = 0.0 ! ! A16 A(5,4,18) 113.7972 -DE/DX = 0.0 ! ! A17 A(5,4,19) 103.9147 -DE/DX = 0.0 ! ! A18 A(18,4,19) 96.5116 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.323 -DE/DX = 0.0 ! ! A20 A(4,5,17) 117.9623 -DE/DX = 0.0 ! ! A21 A(6,5,17) 121.6579 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.2366 -DE/DX = 0.0 ! ! A23 A(5,6,16) 120.8629 -DE/DX = 0.0 ! ! A24 A(7,6,16) 119.8737 -DE/DX = 0.0 ! ! A25 A(6,7,8) 123.6886 -DE/DX = 0.0 ! ! A26 A(6,7,15) 118.3204 -DE/DX = 0.0 ! ! A27 A(8,7,15) 117.991 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.663 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.3651 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.9681 -DE/DX = 0.0 ! ! A31 A(8,9,10) 112.2746 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.7313 -DE/DX = 0.0 ! ! A33 A(8,9,14) 107.7914 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.6955 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.996 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.1266 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.6281 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.6755 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.8045 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.4481 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.4881 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.6695 -DE/DX = 0.0 ! ! A43 A(4,19,20) 115.9317 -DE/DX = 0.0 ! ! A44 A(4,19,21) 112.7416 -DE/DX = 0.0 ! ! A45 A(20,19,21) 131.3259 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 34.7439 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -145.467 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 159.0028 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -21.208 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -85.8938 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 93.8953 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.9466 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 65.5301 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -177.5623 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -177.8227 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -56.3459 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 60.5616 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 62.9949 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -175.5284 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -58.6208 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 173.1803 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -8.1662 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -6.625 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 172.0285 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 176.5141 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 43.0681 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -63.2206 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -2.1542 -DE/DX = 0.0 ! ! D24 D(8,3,4,18) -135.6002 -DE/DX = 0.0 ! ! D25 D(8,3,4,19) 118.1111 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -177.1534 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) 2.1392 -DE/DX = 0.0 ! ! D28 D(4,3,8,7) 1.4424 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -179.265 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 0.5464 -DE/DX = 0.0 ! ! D31 D(3,4,5,17) 177.8523 -DE/DX = 0.0 ! ! D32 D(18,4,5,6) 132.5986 -DE/DX = 0.0 ! ! D33 D(18,4,5,17) -50.0954 -DE/DX = 0.0 ! ! D34 D(19,4,5,6) -123.6951 -DE/DX = 0.0 ! ! D35 D(19,4,5,17) 53.6108 -DE/DX = 0.0 ! ! D36 D(3,4,19,20) -10.5023 -DE/DX = 0.0 ! ! D37 D(3,4,19,21) 169.7852 -DE/DX = 0.0 ! ! D38 D(5,4,19,20) 117.6639 -DE/DX = 0.0 ! ! D39 D(5,4,19,21) -62.0485 -DE/DX = 0.0 ! ! D40 D(18,4,19,20) -125.8055 -DE/DX = 0.0 ! ! D41 D(18,4,19,21) 54.4821 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 1.6602 -DE/DX = 0.0 ! ! D43 D(4,5,6,16) 179.7731 -DE/DX = 0.0 ! ! D44 D(17,5,6,7) -175.5442 -DE/DX = 0.0 ! ! D45 D(17,5,6,16) 2.5687 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -2.4938 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) 177.5884 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) 179.3742 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) -0.5436 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) 0.8979 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -178.3976 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) -179.184 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) 1.5205 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -23.283 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -146.831 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 98.018 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 155.9863 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 32.4382 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -82.7127 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 49.8236 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -71.7848 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 171.6222 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 172.8307 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 51.2224 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -65.3707 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -70.2048 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 168.1869 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 51.5938 -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 0.283187D+01 0.719789D+01 0.240096D+02 x 0.270031D+01 0.686350D+01 0.228942D+02 y -0.779596D+00 -0.198153D+01 -0.660969D+01 z -0.346460D+00 -0.880613D+00 -0.293741D+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 0.123016D+03 0.182291D+02 0.202826D+02 aniso 0.750378D+02 0.111195D+02 0.123721D+02 xx 0.140904D+03 0.208798D+02 0.232319D+02 yx -0.137170D+02 -0.203264D+01 -0.226162D+01 yy 0.775272D+02 0.114883D+02 0.127825D+02 zx -0.624326D+01 -0.925155D+00 -0.102937D+01 zy 0.861672D+01 0.127687D+01 0.142070D+01 zz 0.150617D+03 0.223191D+02 0.248334D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05756143 -0.12433720 -0.12152404 6 2.65563869 1.00017186 -0.45822214 6 4.45808538 0.73495623 1.73777083 6 7.07499589 1.56440775 1.31472001 6 8.82643784 1.46669454 3.45321061 6 8.02395416 0.60053725 5.76735325 6 5.51887005 -0.25270135 6.03794497 6 3.69517538 -0.18812821 4.05465417 6 1.01276133 -1.07378244 4.49346383 6 -0.86148038 0.12353874 2.62531776 1 -1.12168323 2.12575716 3.09635873 1 -2.70932003 -0.77836252 2.82938436 1 0.45528874 -0.67366153 6.44674316 1 0.98711602 -3.14451307 4.29793747 1 4.93505134 -1.00267832 7.86234209 1 9.30996765 0.51456102 7.36192350 1 10.77790042 2.01573355 3.12543159 1 7.11420942 3.36286849 0.28235602 7 8.52346836 -0.18622954 -0.94922218 8 7.41445603 -2.04899692 -1.62529568 8 10.52364773 0.68422657 -1.58741870 8 3.40344433 2.08553551 -2.34392657 1 -1.22124132 0.78209346 -1.46715786 1 0.17897700 -2.13154670 -0.65795690 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.283187D+01 0.719789D+01 0.240096D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.283187D+01 0.719789D+01 0.240096D+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 0.123016D+03 0.182291D+02 0.202826D+02 aniso 0.750378D+02 0.111195D+02 0.123721D+02 xx 0.146633D+03 0.217287D+02 0.241765D+02 yx 0.135101D+02 0.200200D+01 0.222752D+01 yy 0.769303D+02 0.113999D+02 0.126841D+02 zx -0.743470D+01 -0.110171D+01 -0.122582D+01 zy -0.677053D+01 -0.100329D+01 -0.111631D+01 zz 0.145485D+03 0.215586D+02 0.239872D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C10H10O3N(+1) ortho-arenium\\1,1\C,-0.0401476824,0.0861813 478,0.0187993889\C,-0.088183201,-0.0980892027,1.5153883209\C,1.2338256 019,-0.0640433607,2.2440834502\C,1.1806283637,-0.0878086797,3.71278232 91\C,2.4477655384,-0.1343518615,4.4438652117\C,3.6420416371,-0.1433970 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IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 54 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 32.4 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:47:18 2021.