Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124361/Gau-25812.inp" -scrdir="/scratch/webmo-13362/124361/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25813. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C8H7O4N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 N 6 B12 7 A11 8 D10 0 O 13 B13 6 A12 7 D11 0 O 13 B14 6 A13 7 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.43806 B2 1.34572 B3 1.4931 B4 1.39271 B5 1.38311 B6 1.38832 B7 1.38749 B8 1.39595 B9 1.07936 B10 1.08087 B11 1.0787 B12 1.47987 B13 1.22182 B14 1.222 B15 1.07844 B16 1.20616 B17 1.08533 B18 1.08838 B19 1.08838 A1 115.6129 A2 112.27686 A3 117.60096 A4 118.7426 A5 122.22453 A6 118.58815 A7 119.86081 A8 119.41724 A9 119.9873 A10 119.51989 A11 118.83403 A12 117.42478 A13 117.63507 A14 120.87322 A15 124.09081 A16 105.57432 A17 110.40601 A18 110.40601 D1 -180. D2 -180. D3 -180. D4 0. D5 0. D6 0. D7 -180. D8 -180. D9 -180. D10 180. D11 0. D12 -180. D13 180. D14 0. D15 180. D16 -60.26173 D17 60.26173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4381 estimate D2E/DX2 ! ! R2 R(1,18) 1.0853 estimate D2E/DX2 ! ! R3 R(1,19) 1.0884 estimate D2E/DX2 ! ! R4 R(1,20) 1.0884 estimate D2E/DX2 ! ! R5 R(2,3) 1.3457 estimate D2E/DX2 ! ! R6 R(3,4) 1.4931 estimate D2E/DX2 ! ! R7 R(3,17) 1.2062 estimate D2E/DX2 ! ! R8 R(4,5) 1.3927 estimate D2E/DX2 ! ! R9 R(4,9) 1.396 estimate D2E/DX2 ! ! R10 R(5,6) 1.3831 estimate D2E/DX2 ! ! R11 R(5,16) 1.0784 estimate D2E/DX2 ! ! R12 R(6,7) 1.3883 estimate D2E/DX2 ! ! R13 R(6,13) 1.4799 estimate D2E/DX2 ! ! R14 R(7,8) 1.3875 estimate D2E/DX2 ! ! R15 R(7,12) 1.0787 estimate D2E/DX2 ! ! R16 R(8,9) 1.3895 estimate D2E/DX2 ! ! R17 R(8,11) 1.0809 estimate D2E/DX2 ! ! R18 R(9,10) 1.0794 estimate D2E/DX2 ! ! R19 R(13,14) 1.2218 estimate D2E/DX2 ! ! R20 R(13,15) 1.222 estimate D2E/DX2 ! ! A1 A(2,1,18) 105.5743 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.406 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.406 estimate D2E/DX2 ! ! A4 A(18,1,19) 110.746 estimate D2E/DX2 ! ! A5 A(18,1,20) 110.746 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.9398 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.6129 estimate D2E/DX2 ! ! A8 A(2,3,4) 112.2769 estimate D2E/DX2 ! ! A9 A(2,3,17) 123.6323 estimate D2E/DX2 ! ! A10 A(4,3,17) 124.0908 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.601 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.5382 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.8608 estimate D2E/DX2 ! ! A14 A(4,5,6) 118.7426 estimate D2E/DX2 ! ! A15 A(4,5,16) 120.3842 estimate D2E/DX2 ! ! A16 A(6,5,16) 120.8732 estimate D2E/DX2 ! ! A17 A(5,6,7) 122.2245 estimate D2E/DX2 ! ! A18 A(5,6,13) 118.9414 estimate D2E/DX2 ! ! A19 A(7,6,13) 118.834 estimate D2E/DX2 ! ! A20 A(6,7,8) 118.5881 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.5199 estimate D2E/DX2 ! ! A22 A(8,7,12) 121.892 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.2959 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.7168 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.9873 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.288 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.4172 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.2948 estimate D2E/DX2 ! ! A29 A(6,13,14) 117.4248 estimate D2E/DX2 ! ! A30 A(6,13,15) 117.6351 estimate D2E/DX2 ! ! A31 A(14,13,15) 124.9402 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -60.2617 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 60.2617 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,17) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(17,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(17,3,4,9) -180.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,16) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,16) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D20 D(16,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(16,5,6,13) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D24 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,13,14) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,13,15) 180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D32 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D37 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.438059 3 6 0 1.213483 0.000000 2.019799 4 6 0 1.126597 0.000000 3.510369 5 6 0 2.321172 0.000000 4.226356 6 6 0 2.268213 0.000000 5.608454 7 6 0 1.066258 0.000000 6.303246 8 6 0 -0.118264 0.000000 5.580730 9 6 0 -0.091933 0.000000 4.191444 10 1 0 -1.013409 0.000000 3.629402 11 1 0 -1.064514 0.000000 6.103120 12 1 0 1.075864 0.000000 7.381902 13 7 0 3.534901 0.000000 6.373650 14 8 0 3.455819 0.000000 7.592907 15 8 0 4.579834 0.000000 5.740091 16 1 0 3.267315 0.000000 3.708812 17 8 0 2.250017 0.000000 1.403009 18 1 0 -1.045482 0.000000 -0.291399 19 1 0 0.506001 0.885738 -0.379487 20 1 0 0.506001 -0.885738 -0.379487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438059 0.000000 3 C 2.356296 1.345720 0.000000 4 C 3.686721 2.358748 1.493101 0.000000 5 C 4.821817 3.628007 2.468981 1.392712 0.000000 6 C 6.049756 4.747313 3.740441 2.388566 1.383113 7 C 6.392794 4.980658 4.285977 2.793529 2.426579 8 C 5.581983 4.144358 3.801813 2.415796 2.790193 9 C 4.192452 2.754919 2.533803 1.395951 2.413358 10 H 3.768230 2.414328 2.747703 2.143314 3.387593 11 H 6.195261 4.784974 4.675765 3.394602 3.871061 12 H 7.459890 6.040426 5.363869 3.871865 3.392383 13 N 7.288274 6.070880 4.934066 3.741431 2.466579 14 O 8.342357 7.058671 6.007296 4.700254 3.552617 15 O 7.343264 6.283499 5.017259 4.110536 2.718998 16 H 4.942736 3.978903 2.659133 2.149896 1.078442 17 O 2.651605 2.250290 1.206164 2.388104 2.824243 18 H 1.085332 2.020905 3.231804 4.378512 5.634222 19 H 1.088384 2.084237 2.653609 4.037407 5.029232 20 H 1.088384 2.084237 2.653609 4.037407 5.029232 6 7 8 9 10 6 C 0.000000 7 C 1.388320 0.000000 8 C 2.386638 1.387488 0.000000 9 C 2.752854 2.408550 1.389535 0.000000 10 H 3.832191 3.387397 2.146850 1.079356 0.000000 11 H 3.369237 2.140149 1.080870 2.144858 2.474246 12 H 2.137010 1.078698 2.161056 3.397465 4.294918 13 N 1.479873 2.469647 3.738227 4.232724 5.312064 14 O 2.312674 2.715369 4.101577 4.914926 5.973556 15 O 2.315367 3.558422 4.700801 4.921760 5.978242 16 H 2.146356 3.402314 3.868620 3.393742 4.281461 17 O 4.205484 5.041191 4.802302 3.641442 3.950541 18 H 6.766745 6.924506 5.944882 4.583136 3.920932 19 H 6.304393 6.764418 6.057923 4.694196 4.377708 20 H 6.304393 6.764418 6.057923 4.694196 4.377708 11 12 13 14 15 11 H 0.000000 12 H 2.493291 0.000000 13 N 4.607364 2.657712 0.000000 14 O 4.759504 2.389291 1.221819 0.000000 15 O 5.656011 3.869542 1.222000 2.167104 0.000000 16 H 4.949490 4.277154 2.678239 3.888666 2.418429 17 O 5.751274 6.093094 5.134024 6.306250 4.923243 18 H 6.394547 7.961134 8.087199 9.078765 8.247608 19 H 6.728688 7.832524 7.454102 8.546639 7.404721 20 H 6.728688 7.832524 7.454102 8.546639 7.404721 16 17 18 19 20 16 H 0.000000 17 O 2.520243 0.000000 18 H 5.882338 3.705581 0.000000 19 H 5.012343 2.646397 1.788684 0.000000 20 H 5.012343 2.646397 1.788684 1.771477 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500294 3.612915 0.000000 2 8 0 2.189129 2.208924 0.000000 3 6 0 0.878518 1.903538 0.000000 4 6 0 0.640819 0.429479 0.000000 5 6 0 -0.680381 -0.011065 0.000000 6 6 0 -0.927732 -1.371880 0.000000 7 6 0 0.095410 -2.310289 0.000000 8 6 0 1.408207 -1.861194 0.000000 9 6 0 1.683111 -0.499124 0.000000 10 1 0 2.704371 -0.149785 0.000000 11 1 0 2.219006 -2.575957 0.000000 12 1 0 -0.147366 -3.361313 0.000000 13 7 0 -2.329984 -1.844864 0.000000 14 8 0 -2.516596 -3.052348 0.000000 15 8 0 -3.213074 -1.000213 0.000000 16 1 0 -1.492124 0.698943 0.000000 17 8 0 0.000000 2.729999 0.000000 18 1 0 3.584060 3.671191 0.000000 19 1 0 2.088394 4.092900 -0.885738 20 1 0 2.088394 4.092900 0.885738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8958068 0.4343520 0.3541701 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 754.8974798843 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.38D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess 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') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. EnCoef did 2 forward-backward iterations SCF Done: E(RM062X) = -664.571176972 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0036 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.69046 -19.67241 -19.67234 -19.63317 -15.01153 Alpha occ. eigenvalues -- -10.69638 -10.62464 -10.60646 -10.59220 -10.58952 Alpha occ. eigenvalues -- -10.58790 -10.58689 -10.58167 -1.37530 -1.25501 Alpha occ. eigenvalues -- -1.19093 -1.16183 -1.01908 -0.93119 -0.90055 Alpha occ. eigenvalues -- -0.84586 -0.81030 -0.74982 -0.71246 -0.67890 Alpha occ. eigenvalues -- -0.66213 -0.63408 -0.61629 -0.60823 -0.59720 Alpha occ. eigenvalues -- -0.58642 -0.58244 -0.55254 -0.53989 -0.51320 Alpha occ. eigenvalues -- -0.50179 -0.47296 -0.46881 -0.46293 -0.44637 Alpha occ. eigenvalues -- -0.40207 -0.39648 -0.39280 -0.39089 -0.37894 Alpha occ. eigenvalues -- -0.35342 -0.34820 Alpha virt. eigenvalues -- -0.06855 -0.04182 -0.00039 0.01223 0.01323 Alpha virt. eigenvalues -- 0.02485 0.02889 0.03371 0.04454 0.05071 Alpha virt. eigenvalues -- 0.05851 0.05855 0.06798 0.07484 0.08183 Alpha virt. eigenvalues -- 0.08490 0.09662 0.09683 0.10808 0.12121 Alpha virt. eigenvalues -- 0.12775 0.13533 0.13986 0.14210 0.14621 Alpha virt. eigenvalues -- 0.15141 0.15607 0.15772 0.16896 0.18014 Alpha virt. eigenvalues -- 0.18439 0.18621 0.19287 0.19471 0.19774 Alpha virt. eigenvalues -- 0.20561 0.21171 0.21685 0.21871 0.23064 Alpha virt. eigenvalues -- 0.23451 0.23729 0.24221 0.24432 0.25256 Alpha virt. eigenvalues -- 0.25283 0.25897 0.26489 0.27340 0.28102 Alpha virt. eigenvalues -- 0.28691 0.29294 0.29650 0.30231 0.30869 Alpha virt. eigenvalues -- 0.31521 0.31763 0.32286 0.32581 0.33469 Alpha virt. eigenvalues -- 0.34639 0.35504 0.36367 0.37246 0.38748 Alpha virt. eigenvalues -- 0.39427 0.41424 0.42657 0.43668 0.44727 Alpha virt. eigenvalues -- 0.45265 0.46693 0.47663 0.48180 0.49534 Alpha virt. eigenvalues -- 0.49639 0.51653 0.52905 0.53701 0.54294 Alpha virt. eigenvalues -- 0.55398 0.56065 0.56534 0.56740 0.59089 Alpha virt. eigenvalues -- 0.59554 0.59895 0.61238 0.62009 0.62273 Alpha virt. eigenvalues -- 0.63750 0.63810 0.64746 0.65521 0.66592 Alpha virt. eigenvalues -- 0.67709 0.68888 0.69493 0.70072 0.71286 Alpha virt. eigenvalues -- 0.72421 0.72794 0.74764 0.76034 0.77137 Alpha virt. eigenvalues -- 0.77205 0.78405 0.80115 0.80960 0.81231 Alpha virt. eigenvalues -- 0.83488 0.83817 0.84583 0.85621 0.86041 Alpha virt. eigenvalues -- 0.87863 0.87943 0.89841 0.90963 0.92437 Alpha virt. eigenvalues -- 0.93826 0.94501 0.95008 0.99619 1.01620 Alpha virt. eigenvalues -- 1.02441 1.03810 1.05379 1.06341 1.09185 Alpha virt. eigenvalues -- 1.09934 1.10208 1.11822 1.11996 1.12757 Alpha virt. eigenvalues -- 1.14248 1.16188 1.16208 1.17037 1.17631 Alpha virt. eigenvalues -- 1.19528 1.19628 1.20994 1.22580 1.23356 Alpha virt. eigenvalues -- 1.24165 1.24926 1.25573 1.28575 1.29601 Alpha virt. eigenvalues -- 1.30669 1.32738 1.33179 1.33512 1.34690 Alpha virt. eigenvalues -- 1.35972 1.36969 1.37575 1.38325 1.39914 Alpha virt. eigenvalues -- 1.43289 1.45008 1.48065 1.50903 1.51708 Alpha virt. eigenvalues -- 1.53677 1.55973 1.56704 1.58201 1.61521 Alpha virt. eigenvalues -- 1.62410 1.63486 1.64614 1.67156 1.68257 Alpha virt. eigenvalues -- 1.69455 1.70003 1.73781 1.75167 1.76248 Alpha virt. eigenvalues -- 1.78674 1.79518 1.82397 1.83421 1.86650 Alpha virt. eigenvalues -- 1.87828 1.89358 1.91649 1.92641 1.93749 Alpha virt. eigenvalues -- 1.94458 1.95052 1.97076 2.01753 2.02998 Alpha virt. eigenvalues -- 2.07999 2.10593 2.17663 2.17723 2.19013 Alpha virt. eigenvalues -- 2.21525 2.22425 2.26840 2.30942 2.31892 Alpha virt. eigenvalues -- 2.32444 2.36335 2.39122 2.41714 2.44386 Alpha virt. eigenvalues -- 2.53211 2.57665 2.59199 2.59894 2.63086 Alpha virt. eigenvalues -- 2.65903 2.66733 2.67869 2.69066 2.70129 Alpha virt. eigenvalues -- 2.73066 2.74241 2.76623 2.78710 2.81107 Alpha virt. eigenvalues -- 2.82436 2.84703 2.85627 2.86656 2.88953 Alpha virt. eigenvalues -- 2.94694 2.95735 2.98271 3.02689 3.07802 Alpha virt. eigenvalues -- 3.08958 3.11524 3.11805 3.16042 3.17389 Alpha virt. eigenvalues -- 3.18867 3.20104 3.24051 3.24935 3.25515 Alpha virt. eigenvalues -- 3.27086 3.28761 3.29250 3.34091 3.37272 Alpha virt. eigenvalues -- 3.37520 3.41625 3.41980 3.43444 3.46196 Alpha virt. eigenvalues -- 3.47661 3.49842 3.50140 3.50976 3.54386 Alpha virt. eigenvalues -- 3.55511 3.56823 3.57378 3.59082 3.60100 Alpha virt. eigenvalues -- 3.61876 3.64873 3.65352 3.68211 3.70685 Alpha virt. eigenvalues -- 3.73992 3.79080 3.80772 3.83379 3.86225 Alpha virt. eigenvalues -- 3.88294 3.90697 3.91133 3.91507 3.95684 Alpha virt. eigenvalues -- 3.98231 4.00709 4.03200 4.11386 4.14838 Alpha virt. eigenvalues -- 4.17407 4.19221 4.26261 4.31923 4.50838 Alpha virt. eigenvalues -- 4.54963 4.60079 4.67054 4.78756 4.82083 Alpha virt. eigenvalues -- 4.83680 4.84701 5.07327 5.09383 5.10985 Alpha virt. eigenvalues -- 5.11597 5.12939 5.15708 5.16509 5.28317 Alpha virt. eigenvalues -- 5.42447 5.53874 5.53976 5.56321 5.90469 Alpha virt. eigenvalues -- 6.07747 6.20167 6.41916 6.73027 6.74831 Alpha virt. eigenvalues -- 6.76630 6.81921 6.85710 6.89911 6.91349 Alpha virt. eigenvalues -- 6.91571 6.94936 6.98923 7.03661 7.03992 Alpha virt. eigenvalues -- 7.09063 7.15915 7.20723 7.24837 7.26221 Alpha virt. eigenvalues -- 7.28104 7.42480 7.48568 23.75564 24.02644 Alpha virt. eigenvalues -- 24.07120 24.07318 24.15737 24.19011 24.25632 Alpha virt. eigenvalues -- 24.28675 35.63664 50.05235 50.09180 50.16015 Alpha virt. eigenvalues -- 50.16696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070728 0.164683 0.195708 -0.327662 0.022718 -0.079337 2 O 0.164683 8.356689 0.041299 -0.022008 -0.160764 0.006261 3 C 0.195708 0.041299 9.797874 -3.426611 2.717784 -3.263194 4 C -0.327662 -0.022008 -3.426611 12.200522 -0.950685 -1.434123 5 C 0.022718 -0.160764 2.717784 -0.950685 23.526939 -9.290606 6 C -0.079337 0.006261 -3.263194 -1.434123 -9.290606 20.107950 7 C 0.002213 0.000681 0.291600 -1.319170 -5.207278 0.973859 8 C 0.003408 0.083342 -0.285046 0.296403 -1.282117 -0.383560 9 C -0.040752 0.057689 -1.061327 0.621320 -4.122845 0.576315 10 H 0.001426 0.005324 0.035023 -0.038640 -0.002010 -0.011066 11 H 0.000059 0.000141 0.006735 0.012204 -0.010587 -0.001855 12 H 0.000012 -0.000001 0.004791 0.009919 0.020617 -0.026254 13 N 0.000076 0.000084 -0.002122 -0.129136 0.380779 -0.212009 14 O -0.000066 0.000010 -0.002025 0.084904 -0.288729 -0.368213 15 O 0.000306 -0.000002 0.091359 0.115694 0.648627 -0.857917 16 H -0.000294 0.001050 -0.029906 -0.015127 0.330011 0.053846 17 O -0.024371 -0.091962 0.359521 -0.134361 0.001494 0.119671 18 H 0.389131 -0.059458 0.007345 0.034610 0.006265 0.001679 19 H 0.431843 -0.036729 -0.000334 -0.001010 -0.008740 -0.001623 20 H 0.431843 -0.036729 -0.000334 -0.001010 -0.008740 -0.001623 7 8 9 10 11 12 1 C 0.002213 0.003408 -0.040752 0.001426 0.000059 0.000012 2 O 0.000681 0.083342 0.057689 0.005324 0.000141 -0.000001 3 C 0.291600 -0.285046 -1.061327 0.035023 0.006735 0.004791 4 C -1.319170 0.296403 0.621320 -0.038640 0.012204 0.009919 5 C -5.207278 -1.282117 -4.122845 -0.002010 -0.010587 0.020617 6 C 0.973859 -0.383560 0.576315 -0.011066 -0.001855 -0.026254 7 C 10.438325 0.978136 -0.868529 0.012653 -0.012181 0.427103 8 C 0.978136 8.661722 -2.077779 -0.032380 0.367099 -0.062762 9 C -0.868529 -2.077779 12.906307 0.381848 -0.014093 -0.014284 10 H 0.012653 -0.032380 0.381848 0.487234 -0.003866 -0.000191 11 H -0.012181 0.367099 -0.014093 -0.003866 0.520602 -0.003793 12 H 0.427103 -0.062762 -0.014284 -0.000191 -0.003793 0.472800 13 N -0.189529 -0.061871 0.066243 0.000247 -0.000073 -0.007816 14 O 0.363342 0.153459 0.021735 -0.000011 0.000147 0.001799 15 O 0.014051 0.000462 -0.057983 0.000007 0.000032 0.000137 16 H 0.018114 0.000286 -0.000437 -0.000179 0.000053 -0.000139 17 O 0.003258 0.034659 -0.060738 0.000197 -0.000015 -0.000002 18 H -0.000241 0.000633 -0.009609 0.000079 0.000000 0.000000 19 H 0.000172 -0.001212 0.005037 -0.000039 0.000000 0.000000 20 H 0.000172 -0.001212 0.005037 -0.000039 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000076 -0.000066 0.000306 -0.000294 -0.024371 0.389131 2 O 0.000084 0.000010 -0.000002 0.001050 -0.091962 -0.059458 3 C -0.002122 -0.002025 0.091359 -0.029906 0.359521 0.007345 4 C -0.129136 0.084904 0.115694 -0.015127 -0.134361 0.034610 5 C 0.380779 -0.288729 0.648627 0.330011 0.001494 0.006265 6 C -0.212009 -0.368213 -0.857917 0.053846 0.119671 0.001679 7 C -0.189529 0.363342 0.014051 0.018114 0.003258 -0.000241 8 C -0.061871 0.153459 0.000462 0.000286 0.034659 0.000633 9 C 0.066243 0.021735 -0.057983 -0.000437 -0.060738 -0.009609 10 H 0.000247 -0.000011 0.000007 -0.000179 0.000197 0.000079 11 H -0.000073 0.000147 0.000032 0.000053 -0.000015 0.000000 12 H -0.007816 0.001799 0.000137 -0.000139 -0.000002 0.000000 13 N 6.354201 0.414144 0.446412 -0.010572 -0.000884 0.000000 14 O 0.414144 7.792678 -0.049536 0.000274 -0.000072 0.000000 15 O 0.446412 -0.049536 7.748523 0.006047 -0.000016 0.000000 16 H -0.010572 0.000274 0.006047 0.427799 0.007790 -0.000003 17 O -0.000884 -0.000072 -0.000016 0.007790 8.255810 0.003753 18 H 0.000000 0.000000 0.000000 -0.000003 0.003753 0.510876 19 H -0.000002 0.000000 0.000000 0.000011 -0.007661 -0.023785 20 H -0.000002 0.000000 0.000000 0.000011 -0.007661 -0.023785 19 20 1 C 0.431843 0.431843 2 O -0.036729 -0.036729 3 C -0.000334 -0.000334 4 C -0.001010 -0.001010 5 C -0.008740 -0.008740 6 C -0.001623 -0.001623 7 C 0.000172 0.000172 8 C -0.001212 -0.001212 9 C 0.005037 0.005037 10 H -0.000039 -0.000039 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 N -0.000002 -0.000002 14 O 0.000000 0.000000 15 O 0.000000 0.000000 16 H 0.000011 0.000011 17 O -0.007661 -0.007661 18 H -0.023785 -0.023785 19 H 0.501403 -0.031463 20 H -0.031463 0.501403 Mulliken charges: 1 1 C -0.241671 2 O -0.309600 3 C 0.521861 4 C 0.423966 5 C -0.322132 6 C 0.091797 7 C 0.073249 8 C -0.391669 9 C -0.313156 10 H 0.164383 11 H 0.139390 12 H 0.178065 13 N -0.048170 14 O -0.123839 15 O -0.106204 16 H 0.211365 17 O -0.458409 18 H 0.162509 19 H 0.174132 20 H 0.174132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269102 2 O -0.309600 3 C 0.521861 4 C 0.423966 5 C -0.110767 6 C 0.091797 7 C 0.251314 8 C -0.252279 9 C -0.148772 13 N -0.048170 14 O -0.123839 15 O -0.106204 17 O -0.458409 Electronic spatial extent (au): = 2902.8231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0550 Y= 0.7074 Z= 0.0000 Tot= 6.0962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3323 YY= -71.6849 ZZ= -74.4845 XY= -1.3247 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1650 YY= 3.4823 ZZ= 0.6827 XY= -1.3247 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.6572 YYY= 34.2206 ZZZ= 0.0000 XYY= 59.3719 XXY= 41.9879 XXZ= 0.0000 XZZ= -7.8399 YZZ= 5.7229 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1610.7194 YYYY= -1962.3662 ZZZZ= -80.9206 XXXY= -550.5171 XXXZ= 0.0000 YYYX= -462.0184 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -568.6760 XXZZ= -266.9099 YYZZ= -349.7109 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -159.4737 N-N= 7.548974798843D+02 E-N=-3.064278155818D+03 KE= 6.621866879304D+02 Symmetry A' KE= 6.368942602226D+02 Symmetry A" KE= 2.529242770781D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001478945 0.000000000 0.004401495 2 8 0.004923294 0.000000000 -0.001101192 3 6 0.002064520 0.000000000 -0.009573067 4 6 0.000026379 0.000000000 0.005263235 5 6 -0.001488265 0.000000000 0.000328873 6 6 -0.001700146 0.000000000 -0.000696097 7 6 0.002091837 0.000000000 -0.002115048 8 6 0.002377037 0.000000000 -0.000843284 9 6 0.003323806 0.000000000 -0.000703710 10 1 -0.001202592 0.000000000 -0.001116730 11 1 -0.000479859 0.000000000 0.000292167 12 1 0.000090093 0.000000000 0.001640280 13 7 0.010015750 0.000000000 0.003579312 14 8 0.000280051 0.000000000 -0.014233070 15 8 -0.014753640 0.000000000 0.008115012 16 1 0.002032390 0.000000000 -0.001179399 17 8 -0.009442219 0.000000000 0.005684068 18 1 -0.000183388 0.000000000 0.000280815 19 1 0.000273003 0.000683780 0.000988169 20 1 0.000273003 -0.000683780 0.000988169 ------------------------------------------------------------------- Cartesian Forces: Max 0.014753640 RMS 0.003954372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016830977 RMS 0.003187635 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00857 0.01188 0.01371 Eigenvalues --- 0.01756 0.01800 0.02170 0.02188 0.02235 Eigenvalues --- 0.02239 0.02246 0.02249 0.02276 0.02410 Eigenvalues --- 0.10196 0.10627 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.23485 0.23505 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33112 Eigenvalues --- 0.34584 0.35000 0.35000 0.35358 0.35889 Eigenvalues --- 0.36072 0.36152 0.36183 0.39853 0.42826 Eigenvalues --- 0.43137 0.46745 0.47243 0.47597 0.48211 Eigenvalues --- 0.55942 0.94503 0.94582 1.01786 RFO step: Lambda=-1.43276209D-03 EMin= 6.35210080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369502 RMS(Int)= 0.00018285 Iteration 2 RMS(Cart)= 0.00027432 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000782 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71754 -0.00665 0.00000 -0.01662 -0.01662 2.70092 R2 2.05098 0.00009 0.00000 0.00026 0.00026 2.05124 R3 2.05675 0.00034 0.00000 0.00098 0.00098 2.05773 R4 2.05675 0.00034 0.00000 0.00098 0.00098 2.05773 R5 2.54304 -0.00853 0.00000 -0.01521 -0.01521 2.52783 R6 2.82155 -0.00169 0.00000 -0.00507 -0.00507 2.81648 R7 2.27932 -0.01102 0.00000 -0.01081 -0.01081 2.26851 R8 2.63184 -0.00366 0.00000 -0.00793 -0.00793 2.62391 R9 2.63796 -0.00353 0.00000 -0.00763 -0.00763 2.63034 R10 2.61370 -0.00305 0.00000 -0.00639 -0.00639 2.60732 R11 2.03796 0.00235 0.00000 0.00646 0.00646 2.04442 R12 2.62354 -0.00323 0.00000 -0.00674 -0.00674 2.61681 R13 2.79656 -0.00514 0.00000 -0.01479 -0.01479 2.78177 R14 2.62197 -0.00165 0.00000 -0.00329 -0.00329 2.61868 R15 2.03844 0.00164 0.00000 0.00452 0.00452 2.04296 R16 2.62584 -0.00111 0.00000 -0.00220 -0.00221 2.62363 R17 2.04255 0.00056 0.00000 0.00156 0.00156 2.04411 R18 2.03969 0.00161 0.00000 0.00445 0.00445 2.04413 R19 2.30890 -0.01422 0.00000 -0.01501 -0.01501 2.29390 R20 2.30924 -0.01683 0.00000 -0.01778 -0.01778 2.29146 A1 1.84262 0.00010 0.00000 0.00100 0.00099 1.84361 A2 1.92695 -0.00145 0.00000 -0.00920 -0.00923 1.91772 A3 1.92695 -0.00145 0.00000 -0.00920 -0.00923 1.91772 A4 1.93288 0.00075 0.00000 0.00505 0.00504 1.93792 A5 1.93288 0.00075 0.00000 0.00505 0.00504 1.93792 A6 1.90136 0.00123 0.00000 0.00687 0.00683 1.90819 A7 2.01783 -0.00675 0.00000 -0.02685 -0.02685 1.99098 A8 1.95960 0.00106 0.00000 0.00421 0.00421 1.96381 A9 2.15779 -0.00046 0.00000 -0.00183 -0.00183 2.15596 A10 2.16579 -0.00060 0.00000 -0.00238 -0.00238 2.16341 A11 2.05252 -0.00120 0.00000 -0.00479 -0.00479 2.04773 A12 2.13870 -0.00086 0.00000 -0.00344 -0.00344 2.13526 A13 2.09197 0.00206 0.00000 0.00823 0.00823 2.10020 A14 2.07245 -0.00218 0.00000 -0.01004 -0.01003 2.06242 A15 2.10110 0.00103 0.00000 0.00467 0.00467 2.10577 A16 2.10964 0.00115 0.00000 0.00537 0.00537 2.11500 A17 2.13322 0.00231 0.00000 0.00932 0.00932 2.14254 A18 2.07592 -0.00100 0.00000 -0.00404 -0.00404 2.07188 A19 2.07405 -0.00131 0.00000 -0.00527 -0.00528 2.06877 A20 2.06975 -0.00103 0.00000 -0.00391 -0.00391 2.06584 A21 2.08602 0.00045 0.00000 0.00153 0.00153 2.08755 A22 2.12742 0.00059 0.00000 0.00238 0.00238 2.12980 A23 2.09956 -0.00045 0.00000 -0.00103 -0.00104 2.09852 A24 2.08945 0.00021 0.00000 0.00041 0.00041 2.08987 A25 2.09417 0.00024 0.00000 0.00062 0.00063 2.09480 A26 2.09942 -0.00071 0.00000 -0.00256 -0.00256 2.09686 A27 2.08422 0.00002 0.00000 -0.00081 -0.00081 2.08341 A28 2.09954 0.00069 0.00000 0.00337 0.00338 2.10292 A29 2.04945 -0.00046 0.00000 -0.00182 -0.00182 2.04763 A30 2.05312 -0.00059 0.00000 -0.00233 -0.00233 2.05079 A31 2.18062 0.00104 0.00000 0.00415 0.00415 2.18477 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05177 0.00018 0.00000 0.00170 0.00167 -1.05010 D3 1.05177 -0.00018 0.00000 -0.00170 -0.00167 1.05010 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016831 0.000450 NO RMS Force 0.003188 0.000300 NO Maximum Displacement 0.079567 0.001800 NO RMS Displacement 0.023735 0.001200 NO Predicted change in Energy=-7.186617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022454 0.000000 0.019883 2 8 0 -0.013594 0.000000 1.448692 3 6 0 1.193567 0.000000 2.024993 4 6 0 1.115514 0.000000 3.513363 5 6 0 2.314005 0.000000 4.214500 6 6 0 2.261990 0.000000 5.593251 7 6 0 1.070048 0.000000 6.298106 8 6 0 -0.117292 0.000000 5.583604 9 6 0 -0.097864 0.000000 4.195372 10 1 0 -1.022238 0.000000 3.633565 11 1 0 -1.061332 0.000000 6.111674 12 1 0 1.088733 0.000000 7.379035 13 7 0 3.525493 0.000000 6.348554 14 8 0 3.450336 0.000000 7.560103 15 8 0 4.557975 0.000000 5.712666 16 1 0 3.260038 0.000000 3.689672 17 8 0 2.223060 0.000000 1.407571 18 1 0 -1.015164 0.000000 -0.298863 19 1 0 0.541072 0.888314 -0.337382 20 1 0 0.541072 -0.888314 -0.337382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429263 0.000000 3 C 2.322061 1.337669 0.000000 4 C 3.660489 2.353242 1.490415 0.000000 5 C 4.779751 3.614888 2.459538 1.388515 0.000000 6 C 6.006492 4.728176 3.724782 2.374941 1.379732 7 C 6.365024 4.969014 4.274898 2.785114 2.426694 8 C 5.565476 4.136212 3.792370 2.409504 2.790278 9 C 4.177222 2.747973 2.525538 1.391914 2.411945 10 H 3.761659 2.406457 2.738119 2.141129 3.386444 11 H 6.187447 4.779242 4.667497 3.389672 3.871972 12 H 7.435998 6.031923 5.355069 3.865765 3.393460 13 N 7.233489 6.044319 4.912338 3.721063 2.453954 14 O 8.282830 7.024824 5.977495 4.671990 3.533313 15 O 7.278648 6.251457 4.991811 4.085030 2.698129 16 H 4.893802 3.967198 2.653575 2.151760 1.081861 17 O 2.601604 2.237032 1.200444 2.379289 2.808402 18 H 1.085472 2.014222 3.206056 4.367248 5.608370 19 H 1.088901 2.070464 2.606850 3.993410 4.965081 20 H 1.088901 2.070464 2.606850 3.993410 4.965081 6 7 8 9 10 6 C 0.000000 7 C 1.384754 0.000000 8 C 2.379301 1.385745 0.000000 9 C 2.742804 2.405308 1.388368 0.000000 10 H 3.824464 3.387837 2.149786 1.081709 0.000000 11 H 3.363514 2.139518 1.081697 2.144873 2.478417 12 H 2.136716 1.081090 2.162884 3.397605 4.299389 13 N 1.472048 2.455963 3.722235 4.214844 5.296511 14 O 2.297971 2.694142 4.078543 4.889901 5.951606 15 O 2.299088 3.536718 4.677048 4.896837 5.954951 16 H 2.149352 3.405875 3.872123 3.395768 4.282644 17 O 4.185861 5.024616 4.787118 3.627468 3.935354 18 H 6.742162 6.918678 5.950596 4.586893 3.932435 19 H 6.238836 6.715551 6.023340 4.662961 4.359067 20 H 6.238836 6.715551 6.023340 4.662961 4.359067 11 12 13 14 15 11 H 0.000000 12 H 2.495793 0.000000 13 N 4.592938 2.645693 0.000000 14 O 4.738469 2.368534 1.213877 0.000000 15 O 5.633455 3.848692 1.212589 2.154040 0.000000 16 H 4.953820 4.280884 2.672101 3.875106 2.403569 17 O 5.737230 6.078246 5.109760 6.273743 4.897516 18 H 6.410703 7.960936 8.050200 9.039028 8.197460 19 H 6.704262 7.786664 7.375475 8.463048 7.316262 20 H 6.704262 7.786664 7.375475 8.463048 7.316262 16 17 18 19 20 16 H 0.000000 17 O 2.506653 0.000000 18 H 5.846859 3.660329 0.000000 19 H 4.939539 2.581288 1.792332 0.000000 20 H 4.939539 2.581288 1.792332 1.776629 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.579634 2.488776 0.000000 2 8 0 -2.178618 2.206025 0.000000 3 6 0 -1.885342 0.900902 0.000000 4 6 0 -0.416912 0.645851 0.000000 5 6 0 0.000000 -0.678595 0.000000 6 6 0 1.355766 -0.934641 0.000000 7 6 0 2.308148 0.070602 0.000000 8 6 0 1.875725 1.387151 0.000000 9 6 0 0.517966 1.677077 0.000000 10 1 0 0.175904 2.703278 0.000000 11 1 0 2.600597 2.190039 0.000000 12 1 0 3.357826 -0.188109 0.000000 13 7 0 1.811021 -2.334521 0.000000 14 8 0 3.008924 -2.530804 0.000000 15 8 0 0.961355 -3.199646 0.000000 16 1 0 -0.722156 -1.484147 0.000000 17 8 0 -2.716339 0.034582 0.000000 18 1 0 -3.659533 3.571303 0.000000 19 1 0 -4.043332 2.062644 -0.888314 20 1 0 -4.043332 2.062644 0.888314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070542 0.4394111 0.3579293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.4409578764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.28D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124361/Gau-25813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710095 0.000000 0.000000 -0.704106 Ang= -89.51 deg. Initial guess 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") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.571808953 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001156827 0.000000000 -0.000210108 2 8 0.001045465 0.000000000 0.000067554 3 6 -0.000844049 0.000000000 -0.000436007 4 6 0.000056654 0.000000000 0.001289443 5 6 0.000444065 0.000000000 -0.000545410 6 6 -0.000833404 0.000000000 -0.000164305 7 6 -0.000253941 0.000000000 0.000016909 8 6 -0.000432273 0.000000000 0.000249112 9 6 -0.000090967 0.000000000 -0.000350729 10 1 0.000060913 0.000000000 -0.000020316 11 1 -0.000094246 0.000000000 0.000010823 12 1 0.000089078 0.000000000 -0.000204281 13 7 0.002994096 0.000000000 0.000901702 14 8 0.000532900 0.000000000 -0.001111600 15 8 -0.001546071 0.000000000 0.001427974 16 1 -0.000310028 0.000000000 0.000126017 17 8 0.000679680 0.000000000 0.000522175 18 1 0.000034714 0.000000000 -0.000514216 19 1 -0.000187879 -0.000193871 -0.000527368 20 1 -0.000187879 0.000193871 -0.000527368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994096 RMS 0.000636571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205182 RMS 0.000698946 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.32D-04 DEPred=-7.19D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 5.0454D-01 1.6960D-01 Trust test= 8.79D-01 RLast= 5.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00857 0.01188 0.01371 Eigenvalues --- 0.01760 0.01804 0.02169 0.02188 0.02235 Eigenvalues --- 0.02239 0.02246 0.02249 0.02276 0.02410 Eigenvalues --- 0.10294 0.10658 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16268 0.21994 Eigenvalues --- 0.23170 0.23535 0.24855 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27891 0.33231 Eigenvalues --- 0.34995 0.35000 0.35355 0.35565 0.35889 Eigenvalues --- 0.36085 0.36162 0.36680 0.41712 0.42720 Eigenvalues --- 0.43420 0.46691 0.47583 0.47776 0.49003 Eigenvalues --- 0.57278 0.84222 0.94607 1.01907 RFO step: Lambda=-8.38875537D-05 EMin= 6.35210080D-03 Quartic linear search produced a step of -0.11832. Iteration 1 RMS(Cart)= 0.00815900 RMS(Int)= 0.00002747 Iteration 2 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 2.82D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70092 0.00176 0.00197 0.00079 0.00275 2.70367 R2 2.05124 0.00010 -0.00003 0.00031 0.00028 2.05152 R3 2.05773 -0.00007 -0.00012 0.00002 -0.00010 2.05763 R4 2.05773 -0.00007 -0.00012 0.00002 -0.00010 2.05763 R5 2.52783 0.00109 0.00180 -0.00109 0.00071 2.52854 R6 2.81648 0.00162 0.00060 0.00334 0.00394 2.82042 R7 2.26851 0.00032 0.00128 -0.00168 -0.00040 2.26811 R8 2.62391 0.00068 0.00094 -0.00017 0.00076 2.62468 R9 2.63034 -0.00001 0.00090 -0.00146 -0.00056 2.62977 R10 2.60732 0.00085 0.00076 0.00041 0.00117 2.60848 R11 2.04442 -0.00034 -0.00076 0.00039 -0.00037 2.04405 R12 2.61681 0.00051 0.00080 -0.00029 0.00051 2.61732 R13 2.78177 0.00231 0.00175 0.00311 0.00485 2.78662 R14 2.61868 0.00047 0.00039 0.00024 0.00063 2.61931 R15 2.04296 -0.00020 -0.00053 0.00035 -0.00018 2.04278 R16 2.62363 0.00028 0.00026 0.00007 0.00033 2.62396 R17 2.04411 0.00009 -0.00019 0.00052 0.00033 2.04445 R18 2.04413 -0.00004 -0.00053 0.00075 0.00022 2.04435 R19 2.29390 -0.00113 0.00178 -0.00378 -0.00200 2.29189 R20 2.29146 -0.00208 0.00210 -0.00517 -0.00307 2.28840 A1 1.84361 0.00048 -0.00012 0.00273 0.00261 1.84622 A2 1.91772 0.00066 0.00109 0.00182 0.00291 1.92063 A3 1.91772 0.00066 0.00109 0.00182 0.00291 1.92063 A4 1.93792 -0.00059 -0.00060 -0.00237 -0.00297 1.93495 A5 1.93792 -0.00059 -0.00060 -0.00237 -0.00297 1.93495 A6 1.90819 -0.00055 -0.00081 -0.00141 -0.00222 1.90597 A7 1.99098 0.00421 0.00318 0.00965 0.01283 2.00381 A8 1.96381 0.00017 -0.00050 0.00141 0.00092 1.96472 A9 2.15596 0.00083 0.00022 0.00257 0.00279 2.15875 A10 2.16341 -0.00100 0.00028 -0.00398 -0.00370 2.15971 A11 2.04773 0.00023 0.00057 -0.00009 0.00048 2.04821 A12 2.13526 -0.00032 0.00041 -0.00178 -0.00137 2.13388 A13 2.10020 0.00009 -0.00097 0.00187 0.00090 2.10109 A14 2.06242 0.00013 0.00119 -0.00133 -0.00015 2.06227 A15 2.10577 -0.00010 -0.00055 0.00041 -0.00014 2.10563 A16 2.11500 -0.00003 -0.00063 0.00092 0.00029 2.11529 A17 2.14254 -0.00058 -0.00110 -0.00014 -0.00124 2.14130 A18 2.07188 0.00035 0.00048 0.00041 0.00089 2.07277 A19 2.06877 0.00023 0.00062 -0.00028 0.00035 2.06912 A20 2.06584 0.00038 0.00046 0.00076 0.00122 2.06706 A21 2.08755 -0.00027 -0.00018 -0.00090 -0.00108 2.08646 A22 2.12980 -0.00011 -0.00028 0.00014 -0.00014 2.12966 A23 2.09852 -0.00006 0.00012 -0.00061 -0.00049 2.09803 A24 2.08987 0.00008 -0.00005 0.00056 0.00051 2.09038 A25 2.09480 -0.00002 -0.00007 0.00005 -0.00003 2.09477 A26 2.09686 0.00004 0.00030 -0.00055 -0.00024 2.09661 A27 2.08341 -0.00008 0.00010 -0.00047 -0.00037 2.08304 A28 2.10292 0.00004 -0.00040 0.00102 0.00062 2.10353 A29 2.04763 0.00037 0.00022 0.00095 0.00117 2.04880 A30 2.05079 0.00029 0.00028 0.00057 0.00084 2.05163 A31 2.18477 -0.00066 -0.00049 -0.00152 -0.00201 2.18276 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05010 -0.00007 -0.00020 -0.00028 -0.00047 -1.05057 D3 1.05010 0.00007 0.00020 0.00028 0.00047 1.05057 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.025914 0.001800 NO RMS Displacement 0.008165 0.001200 NO Predicted change in Energy=-5.533808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013974 0.000000 0.014775 2 8 0 -0.006526 0.000000 1.445349 3 6 0 1.199857 0.000000 2.024147 4 6 0 1.120175 0.000000 3.514520 5 6 0 2.317965 0.000000 4.217655 6 6 0 2.263657 0.000000 5.596935 7 6 0 1.069454 0.000000 6.298485 8 6 0 -0.116983 0.000000 5.581841 9 6 0 -0.094571 0.000000 4.193481 10 1 0 -1.017489 0.000000 3.629061 11 1 0 -1.062323 0.000000 6.107943 12 1 0 1.086189 0.000000 7.379350 13 7 0 3.527443 0.000000 6.356764 14 8 0 3.450693 0.000000 7.567150 15 8 0 4.560683 0.000000 5.725213 16 1 0 3.264538 0.000000 3.694205 17 8 0 2.232070 0.000000 1.411702 18 1 0 -1.026391 0.000000 -0.295406 19 1 0 0.527729 0.887574 -0.351096 20 1 0 0.527729 -0.887574 -0.351096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430721 0.000000 3 C 2.333216 1.338046 0.000000 4 C 3.670409 2.356041 1.492501 0.000000 5 C 4.792971 3.617864 2.462040 1.388919 0.000000 6 C 6.018437 4.731744 3.727798 2.375711 1.380349 7 C 6.371739 4.970982 4.276326 2.784427 2.426650 8 C 5.568606 4.137967 3.793580 2.409227 2.791052 9 C 4.180116 2.749542 2.526174 1.391617 2.412657 10 H 3.758587 2.406376 2.737219 2.140731 3.386989 11 H 6.187497 4.780637 4.668495 3.389564 3.872923 12 H 7.442218 6.033771 5.356409 3.864979 3.393168 13 N 7.250193 6.050697 4.918254 3.724686 2.457362 14 O 8.297555 7.030563 5.982570 4.674946 3.535844 15 O 7.299429 6.259124 4.999304 4.089530 2.702317 16 H 4.909621 3.969536 2.655561 2.151878 1.081666 17 O 2.621327 2.238849 1.200230 2.378688 2.807268 18 H 1.085620 2.017511 3.215044 4.373018 5.617155 19 H 1.088850 2.073748 2.623228 4.010208 4.986603 20 H 1.088850 2.073748 2.623228 4.010208 4.986603 6 7 8 9 10 6 C 0.000000 7 C 1.385025 0.000000 8 C 2.380688 1.386078 0.000000 9 C 2.744253 2.405410 1.388541 0.000000 10 H 3.826022 3.388385 2.150409 1.081826 0.000000 11 H 3.365008 2.140276 1.081874 2.145159 2.479288 12 H 2.136220 1.080995 2.163021 3.397640 4.300015 13 N 1.474617 2.458679 3.725902 4.218860 5.300638 14 O 2.300174 2.698113 4.082863 4.893929 5.955938 15 O 2.300605 3.537982 4.679862 4.900775 5.959014 16 H 2.149916 3.405975 3.872706 3.396011 4.282522 17 O 4.185352 5.023179 4.786242 3.626507 3.933995 18 H 6.748637 6.918957 5.947189 4.584582 3.924477 19 H 6.259417 6.730392 6.033505 4.672068 4.360864 20 H 6.259417 6.730392 6.033505 4.672068 4.360864 11 12 13 14 15 11 H 0.000000 12 H 2.496514 0.000000 13 N 4.596506 2.646772 0.000000 14 O 4.743059 2.371951 1.212816 0.000000 15 O 5.636016 3.848152 1.210967 2.150536 0.000000 16 H 4.954579 4.280829 2.675507 3.877415 2.409353 17 O 5.736524 6.076666 5.111911 6.274917 4.901920 18 H 6.403450 7.960206 8.061561 9.047877 8.213601 19 H 6.710830 7.801247 7.401449 8.487056 7.346702 20 H 6.710830 7.801247 7.401449 8.487056 7.346702 16 17 18 19 20 16 H 0.000000 17 O 2.505158 0.000000 18 H 5.859102 3.678557 0.000000 19 H 4.964108 2.607684 1.790581 0.000000 20 H 4.964108 2.607684 1.790581 1.775149 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581442 2.504624 0.000000 2 8 0 -2.182491 2.204793 0.000000 3 6 0 -1.888034 0.899549 0.000000 4 6 0 -0.417567 0.644033 0.000000 5 6 0 0.000000 -0.680631 0.000000 6 6 0 1.356513 -0.936043 0.000000 7 6 0 2.307278 0.071101 0.000000 8 6 0 1.874005 1.387720 0.000000 9 6 0 0.515773 1.676251 0.000000 10 1 0 0.171960 2.701990 0.000000 11 1 0 2.598128 2.191523 0.000000 12 1 0 3.357047 -0.186843 0.000000 13 7 0 1.814586 -2.337707 0.000000 14 8 0 3.011496 -2.533489 0.000000 15 8 0 0.968033 -3.203611 0.000000 16 1 0 -0.721813 -1.486228 0.000000 17 8 0 -2.715736 0.030375 0.000000 18 1 0 -3.651193 3.588001 0.000000 19 1 0 -4.052905 2.085664 -0.887574 20 1 0 -4.052905 2.085664 0.887574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081907 0.4381809 0.3571512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 757.9180292718 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.30D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124361/Gau-25813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000080 Ang= 0.01 deg. Initial guess 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") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.571859599 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000185470 0.000000000 0.000489863 2 8 0.000145075 0.000000000 -0.000048368 3 6 -0.000561378 0.000000000 -0.000529773 4 6 -0.000159353 0.000000000 0.000218379 5 6 0.000290933 0.000000000 -0.000094877 6 6 -0.000592454 0.000000000 -0.000259962 7 6 -0.000043419 0.000000000 0.000056646 8 6 -0.000197252 0.000000000 0.000209891 9 6 -0.000168761 0.000000000 -0.000064059 10 1 0.000117294 0.000000000 0.000065501 11 1 0.000055594 0.000000000 0.000005923 12 1 0.000044222 0.000000000 -0.000077560 13 7 0.001105349 0.000000000 0.000342714 14 8 -0.000426831 0.000000000 0.000481588 15 8 0.000039034 0.000000000 -0.000487723 16 1 -0.000150219 0.000000000 0.000066331 17 8 0.000278551 0.000000000 -0.000380382 18 1 0.000011374 0.000000000 0.000063743 19 1 0.000013386 0.000033447 -0.000028937 20 1 0.000013386 -0.000033447 -0.000028937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105349 RMS 0.000254267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776709 RMS 0.000191679 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.06D-05 DEPred=-5.53D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 5.0454D-01 5.3099D-02 Trust test= 9.15D-01 RLast= 1.77D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00857 0.01188 0.01374 Eigenvalues --- 0.01760 0.01804 0.02169 0.02188 0.02235 Eigenvalues --- 0.02239 0.02247 0.02249 0.02276 0.02410 Eigenvalues --- 0.10259 0.10633 0.15899 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16150 0.21857 Eigenvalues --- 0.23063 0.23548 0.24437 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25082 0.31330 0.32400 Eigenvalues --- 0.34051 0.35000 0.35041 0.35370 0.35894 Eigenvalues --- 0.36095 0.36161 0.36253 0.42558 0.42963 Eigenvalues --- 0.44550 0.46693 0.47604 0.47652 0.48395 Eigenvalues --- 0.59432 0.87491 0.94705 1.01967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.82952362D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91908 0.08092 Iteration 1 RMS(Cart)= 0.00102553 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 4.59D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70367 -0.00047 -0.00022 -0.00064 -0.00086 2.70281 R2 2.05152 -0.00004 -0.00002 -0.00006 -0.00009 2.05144 R3 2.05763 0.00005 0.00001 0.00012 0.00012 2.05775 R4 2.05763 0.00005 0.00001 0.00012 0.00012 2.05775 R5 2.52854 -0.00057 -0.00006 -0.00080 -0.00086 2.52768 R6 2.82042 0.00049 -0.00032 0.00193 0.00162 2.82203 R7 2.26811 0.00044 0.00003 0.00034 0.00037 2.26848 R8 2.62468 0.00015 -0.00006 0.00041 0.00035 2.62503 R9 2.62977 0.00020 0.00005 0.00032 0.00037 2.63014 R10 2.60848 0.00010 -0.00009 0.00037 0.00028 2.60876 R11 2.04405 -0.00017 0.00003 -0.00048 -0.00045 2.04360 R12 2.61732 0.00009 -0.00004 0.00024 0.00020 2.61752 R13 2.78662 0.00078 -0.00039 0.00278 0.00239 2.78901 R14 2.61931 0.00006 -0.00005 0.00021 0.00016 2.61947 R15 2.04278 -0.00008 0.00001 -0.00023 -0.00021 2.04257 R16 2.62396 0.00019 -0.00003 0.00042 0.00039 2.62435 R17 2.04445 -0.00004 -0.00003 -0.00006 -0.00009 2.04436 R18 2.04435 -0.00013 -0.00002 -0.00030 -0.00032 2.04403 R19 2.29189 0.00052 0.00016 0.00021 0.00037 2.29226 R20 2.28840 0.00028 0.00025 -0.00018 0.00007 2.28847 A1 1.84622 -0.00008 -0.00021 -0.00009 -0.00030 1.84593 A2 1.92063 0.00003 -0.00024 0.00065 0.00041 1.92104 A3 1.92063 0.00003 -0.00024 0.00065 0.00041 1.92104 A4 1.93495 0.00002 0.00024 -0.00039 -0.00015 1.93480 A5 1.93495 0.00002 0.00024 -0.00039 -0.00015 1.93480 A6 1.90597 -0.00001 0.00018 -0.00039 -0.00021 1.90576 A7 2.00381 -0.00066 -0.00104 -0.00041 -0.00145 2.00236 A8 1.96472 -0.00003 -0.00007 0.00003 -0.00004 1.96468 A9 2.15875 -0.00019 -0.00023 -0.00026 -0.00049 2.15826 A10 2.15971 0.00021 0.00030 0.00023 0.00053 2.16024 A11 2.04821 -0.00005 -0.00004 -0.00010 -0.00014 2.04807 A12 2.13388 0.00010 0.00011 0.00016 0.00028 2.13416 A13 2.10109 -0.00006 -0.00007 -0.00007 -0.00014 2.10095 A14 2.06227 0.00001 0.00001 0.00003 0.00005 2.06231 A15 2.10563 -0.00001 0.00001 -0.00009 -0.00008 2.10554 A16 2.11529 0.00000 -0.00002 0.00006 0.00004 2.11533 A17 2.14130 0.00001 0.00010 -0.00022 -0.00011 2.14118 A18 2.07277 -0.00004 -0.00007 0.00002 -0.00005 2.07272 A19 2.06912 0.00003 -0.00003 0.00019 0.00016 2.06928 A20 2.06706 0.00007 -0.00010 0.00042 0.00032 2.06739 A21 2.08646 -0.00007 0.00009 -0.00047 -0.00038 2.08609 A22 2.12966 0.00000 0.00001 0.00004 0.00006 2.12971 A23 2.09803 -0.00007 0.00004 -0.00036 -0.00032 2.09771 A24 2.09038 0.00001 -0.00004 0.00010 0.00006 2.09044 A25 2.09477 0.00006 0.00000 0.00026 0.00026 2.09504 A26 2.09661 0.00005 0.00002 0.00019 0.00021 2.09682 A27 2.08304 -0.00004 0.00003 -0.00023 -0.00020 2.08284 A28 2.10353 -0.00001 -0.00005 0.00004 -0.00001 2.10353 A29 2.04880 -0.00033 -0.00009 -0.00101 -0.00110 2.04769 A30 2.05163 -0.00028 -0.00007 -0.00089 -0.00096 2.05067 A31 2.18276 0.00061 0.00016 0.00190 0.00206 2.18482 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05057 -0.00001 0.00004 -0.00017 -0.00013 -1.05070 D3 1.05057 0.00001 -0.00004 0.00017 0.00013 1.05070 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.002987 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-3.794477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015078 0.000000 0.014859 2 8 0 -0.007249 0.000000 1.444948 3 6 0 1.198821 0.000000 2.023345 4 6 0 1.119284 0.000000 3.514581 5 6 0 2.317420 0.000000 4.217494 6 6 0 2.263534 0.000000 5.596937 7 6 0 1.069375 0.000000 6.298773 8 6 0 -0.117506 0.000000 5.582697 9 6 0 -0.095359 0.000000 4.194126 10 1 0 -1.018245 0.000000 3.629978 11 1 0 -1.062566 0.000000 6.109209 12 1 0 1.086728 0.000000 7.379516 13 7 0 3.528676 0.000000 6.356966 14 8 0 3.451010 0.000000 7.567491 15 8 0 4.561117 0.000000 5.724037 16 1 0 3.263601 0.000000 3.693832 17 8 0 2.230802 0.000000 1.410121 18 1 0 -1.024937 0.000000 -0.296335 19 1 0 0.529144 0.887562 -0.350799 20 1 0 0.529144 -0.887562 -0.350799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430264 0.000000 3 C 2.331365 1.337590 0.000000 4 C 3.669786 2.356365 1.493356 0.000000 5 C 4.791964 3.618161 2.462834 1.389106 0.000000 6 C 6.017902 4.732384 3.728830 2.376028 1.380495 7 C 6.371744 4.971794 4.277387 2.784639 2.426796 8 C 5.569417 4.139218 3.794958 2.409720 2.791531 9 C 4.180726 2.750589 2.527289 1.391811 2.412892 10 H 3.759899 2.407585 2.738001 2.140641 3.387010 11 H 6.188895 4.782157 4.669921 3.390068 3.873357 12 H 7.442217 6.034556 5.357343 3.865071 3.393079 13 N 7.250358 6.052328 4.920213 3.726167 2.458553 14 O 8.297462 7.031720 5.984138 4.675791 3.536596 15 O 7.298026 6.259438 5.000016 4.089977 2.702563 16 H 4.907926 3.969375 2.655907 2.151796 1.081425 17 O 2.618432 2.238322 1.200428 2.379964 2.808709 18 H 1.085575 2.016868 3.213411 4.372730 5.616582 19 H 1.088915 2.073691 2.621602 4.009638 4.985479 20 H 1.088915 2.073691 2.621602 4.009638 4.985479 6 7 8 9 10 6 C 0.000000 7 C 1.385131 0.000000 8 C 2.381083 1.386165 0.000000 9 C 2.744495 2.405441 1.388748 0.000000 10 H 3.826094 3.388307 2.150452 1.081657 0.000000 11 H 3.365318 2.140353 1.081829 2.145468 2.479628 12 H 2.135992 1.080882 2.163038 3.397652 4.299993 13 N 1.475882 2.459989 3.727483 4.220368 5.301976 14 O 2.300692 2.698487 4.083346 4.894520 5.956362 15 O 2.301096 3.538726 4.680757 4.901367 5.959393 16 H 2.149870 3.405928 3.872944 3.396013 4.282322 17 O 4.186944 5.024722 4.788000 3.627907 3.934980 18 H 6.748680 6.919653 5.948651 4.585668 3.926318 19 H 6.258709 6.730262 6.034261 4.672699 4.362197 20 H 6.258709 6.730262 6.034261 4.672699 4.362197 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 N 4.597922 2.647398 0.000000 14 O 4.743307 2.371744 1.213014 0.000000 15 O 5.636858 3.848635 1.211005 2.151896 0.000000 16 H 4.954773 4.280542 2.676294 3.878190 2.409415 17 O 5.738267 6.078041 5.114270 6.277110 4.903085 18 H 6.405654 7.961018 8.062369 9.048417 8.212726 19 H 6.712154 7.801053 7.401289 8.486719 7.344945 20 H 6.712154 7.801053 7.401289 8.486719 7.344945 16 17 18 19 20 16 H 0.000000 17 O 2.506394 0.000000 18 H 5.857729 3.675844 0.000000 19 H 4.962264 2.604659 1.790503 0.000000 20 H 4.962264 2.604659 1.790503 1.775125 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581249 2.503697 0.000000 2 8 0 -2.182392 2.205613 0.000000 3 6 0 -1.888389 0.900734 0.000000 4 6 0 -0.417139 0.644736 0.000000 5 6 0 0.000000 -0.680259 0.000000 6 6 0 1.356551 -0.936256 0.000000 7 6 0 2.307688 0.070685 0.000000 8 6 0 1.875202 1.387654 0.000000 9 6 0 0.516851 1.676627 0.000000 10 1 0 0.173401 2.702309 0.000000 11 1 0 2.599742 2.191018 0.000000 12 1 0 3.357172 -0.187940 0.000000 13 7 0 1.814375 -2.339333 0.000000 14 8 0 3.011605 -2.534374 0.000000 15 8 0 0.966569 -3.204064 0.000000 16 1 0 -0.722014 -1.485353 0.000000 17 8 0 -2.716886 0.032044 0.000000 18 1 0 -3.651956 3.586966 0.000000 19 1 0 -4.052617 2.084434 -0.887562 20 1 0 -4.052617 2.084434 0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070600 0.4380884 0.3570500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 757.8195042476 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.30D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124361/Gau-25813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000106 Ang= 0.01 deg. Initial guess 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") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. DSYEVD-2 returned Info= 6814 IAlg= 4 N= 115 NDim= 393 NE2= 681673 trying DSYEV. SCF Done: E(RM062X) = -664.571863660 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030738 0.000000000 0.000090720 2 8 0.000057207 0.000000000 0.000016885 3 6 -0.000172378 0.000000000 -0.000020846 4 6 -0.000036213 0.000000000 0.000013286 5 6 0.000054682 0.000000000 0.000048758 6 6 -0.000323520 0.000000000 -0.000182412 7 6 0.000075643 0.000000000 -0.000018907 8 6 0.000011331 0.000000000 0.000003705 9 6 0.000023077 0.000000000 -0.000024437 10 1 0.000000619 0.000000000 0.000009461 11 1 0.000028519 0.000000000 0.000002299 12 1 0.000018458 0.000000000 0.000012096 13 7 0.000177081 0.000000000 -0.000006503 14 8 0.000045672 0.000000000 0.000015278 15 8 -0.000019438 0.000000000 0.000047792 16 1 0.000004053 0.000000000 -0.000019555 17 8 0.000112977 0.000000000 -0.000015414 18 1 -0.000022642 0.000000000 0.000003287 19 1 -0.000002195 0.000003187 0.000012253 20 1 -0.000002195 -0.000003187 0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323520 RMS 0.000064169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191495 RMS 0.000038954 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.06D-06 DEPred=-3.79D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-03 DXNew= 5.0454D-01 1.3846D-02 Trust test= 1.07D+00 RLast= 4.62D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00857 0.01188 0.01374 Eigenvalues --- 0.01760 0.01804 0.02169 0.02188 0.02235 Eigenvalues --- 0.02239 0.02247 0.02249 0.02276 0.02410 Eigenvalues --- 0.10279 0.10633 0.15801 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16211 0.21400 Eigenvalues --- 0.22524 0.23550 0.24380 0.24886 0.25000 Eigenvalues --- 0.25000 0.25000 0.26218 0.29005 0.32179 Eigenvalues --- 0.34729 0.35000 0.35111 0.35454 0.35876 Eigenvalues --- 0.36104 0.36162 0.36645 0.42599 0.43115 Eigenvalues --- 0.44255 0.46725 0.47608 0.47874 0.50067 Eigenvalues --- 0.58061 0.87160 0.94369 1.01131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.26127218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03752 -0.03764 0.00012 Iteration 1 RMS(Cart)= 0.00024201 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.80D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70281 -0.00010 -0.00003 -0.00026 -0.00029 2.70251 R2 2.05144 0.00001 0.00000 0.00003 0.00003 2.05146 R3 2.05775 0.00001 0.00000 0.00002 0.00002 2.05777 R4 2.05775 0.00001 0.00000 0.00002 0.00002 2.05777 R5 2.52768 -0.00011 -0.00003 -0.00022 -0.00025 2.52743 R6 2.82203 -0.00008 0.00006 -0.00017 -0.00011 2.82192 R7 2.26848 0.00011 0.00001 0.00011 0.00012 2.26860 R8 2.62503 -0.00004 0.00001 -0.00007 -0.00006 2.62497 R9 2.63014 -0.00004 0.00001 -0.00009 -0.00007 2.63007 R10 2.60876 -0.00010 0.00001 -0.00020 -0.00019 2.60857 R11 2.04360 0.00001 -0.00002 0.00002 0.00000 2.04360 R12 2.61752 -0.00008 0.00001 -0.00018 -0.00017 2.61735 R13 2.78901 0.00019 0.00009 0.00068 0.00077 2.78978 R14 2.61947 -0.00002 0.00001 -0.00003 -0.00002 2.61945 R15 2.04257 0.00001 -0.00001 0.00003 0.00002 2.04259 R16 2.62435 -0.00001 0.00001 0.00000 0.00001 2.62437 R17 2.04436 -0.00002 0.00000 -0.00006 -0.00006 2.04430 R18 2.04403 0.00000 -0.00001 -0.00001 -0.00002 2.04402 R19 2.29226 0.00002 0.00001 0.00000 0.00001 2.29228 R20 2.28847 -0.00005 0.00000 -0.00011 -0.00010 2.28836 A1 1.84593 0.00002 -0.00001 0.00015 0.00014 1.84607 A2 1.92104 -0.00002 0.00002 -0.00010 -0.00009 1.92096 A3 1.92104 -0.00002 0.00002 -0.00010 -0.00009 1.92096 A4 1.93480 0.00001 -0.00001 0.00006 0.00005 1.93485 A5 1.93480 0.00001 -0.00001 0.00006 0.00005 1.93485 A6 1.90576 0.00000 -0.00001 -0.00007 -0.00007 1.90569 A7 2.00236 -0.00005 -0.00006 -0.00008 -0.00013 2.00222 A8 1.96468 -0.00006 0.00000 -0.00022 -0.00022 1.96446 A9 2.15826 0.00009 -0.00002 0.00039 0.00037 2.15863 A10 2.16024 -0.00003 0.00002 -0.00016 -0.00014 2.16010 A11 2.04807 -0.00004 -0.00001 -0.00016 -0.00016 2.04791 A12 2.13416 0.00001 0.00001 0.00001 0.00002 2.13418 A13 2.10095 0.00003 -0.00001 0.00014 0.00014 2.10109 A14 2.06231 -0.00004 0.00000 -0.00021 -0.00021 2.06210 A15 2.10554 0.00001 0.00000 0.00005 0.00004 2.10559 A16 2.11533 0.00003 0.00000 0.00017 0.00017 2.11550 A17 2.14118 0.00006 0.00000 0.00024 0.00024 2.14142 A18 2.07272 -0.00005 0.00000 -0.00019 -0.00019 2.07253 A19 2.06928 -0.00002 0.00001 -0.00006 -0.00005 2.06923 A20 2.06739 -0.00002 0.00001 -0.00008 -0.00007 2.06732 A21 2.08609 0.00001 -0.00001 0.00000 -0.00002 2.08607 A22 2.12971 0.00002 0.00000 0.00008 0.00008 2.12980 A23 2.09771 -0.00001 -0.00001 -0.00004 -0.00005 2.09766 A24 2.09044 0.00000 0.00000 -0.00001 -0.00001 2.09043 A25 2.09504 0.00001 0.00001 0.00005 0.00006 2.09509 A26 2.09682 -0.00002 0.00001 -0.00006 -0.00005 2.09677 A27 2.08284 0.00001 -0.00001 0.00003 0.00002 2.08286 A28 2.10353 0.00001 0.00000 0.00003 0.00003 2.10356 A29 2.04769 0.00002 -0.00004 0.00008 0.00004 2.04773 A30 2.05067 0.00003 -0.00004 0.00012 0.00008 2.05076 A31 2.18482 -0.00005 0.00008 -0.00020 -0.00012 2.18470 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05070 0.00001 -0.00001 0.00010 0.00010 -1.05060 D3 1.05070 -0.00001 0.00001 -0.00010 -0.00010 1.05060 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.004126D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3376 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4934 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.2004 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3891 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3918 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3805 -DE/DX = -0.0001 ! ! R11 R(5,16) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3851 -DE/DX = -0.0001 ! ! R13 R(6,13) 1.4759 -DE/DX = 0.0002 ! ! R14 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0809 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3887 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0818 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R19 R(13,14) 1.213 -DE/DX = 0.0 ! ! R20 R(13,15) 1.211 -DE/DX = -0.0001 ! ! A1 A(2,1,18) 105.7638 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.0676 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.0676 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.8557 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.8557 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.1923 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7266 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.568 -DE/DX = -0.0001 ! ! A9 A(2,3,17) 123.6593 -DE/DX = 0.0001 ! ! A10 A(4,3,17) 123.7727 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.3459 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.2783 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.3758 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.1619 -DE/DX = 0.0 ! ! A15 A(4,5,16) 120.6388 -DE/DX = 0.0 ! ! A16 A(6,5,16) 121.1993 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.6809 -DE/DX = 0.0001 ! ! A18 A(5,6,13) 118.7582 -DE/DX = 0.0 ! ! A19 A(7,6,13) 118.561 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.4525 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.524 -DE/DX = 0.0 ! ! A22 A(8,7,12) 122.0235 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.1899 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.7733 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.0368 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.139 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.3378 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.5231 -DE/DX = 0.0 ! ! A29 A(6,13,14) 117.3242 -DE/DX = 0.0 ! ! A30 A(6,13,15) 117.4948 -DE/DX = 0.0 ! ! A31 A(14,13,15) 125.181 -DE/DX = -0.0001 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.2008 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 60.2008 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(16,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,13,15) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,13,14) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,13,15) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015078 0.000000 0.014859 2 8 0 -0.007249 0.000000 1.444948 3 6 0 1.198821 0.000000 2.023345 4 6 0 1.119284 0.000000 3.514581 5 6 0 2.317420 0.000000 4.217494 6 6 0 2.263534 0.000000 5.596937 7 6 0 1.069375 0.000000 6.298773 8 6 0 -0.117506 0.000000 5.582697 9 6 0 -0.095359 0.000000 4.194126 10 1 0 -1.018245 0.000000 3.629978 11 1 0 -1.062566 0.000000 6.109209 12 1 0 1.086728 0.000000 7.379516 13 7 0 3.528676 0.000000 6.356966 14 8 0 3.451010 0.000000 7.567491 15 8 0 4.561117 0.000000 5.724037 16 1 0 3.263601 0.000000 3.693832 17 8 0 2.230802 0.000000 1.410121 18 1 0 -1.024937 0.000000 -0.296335 19 1 0 0.529144 0.887562 -0.350799 20 1 0 0.529144 -0.887562 -0.350799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430264 0.000000 3 C 2.331365 1.337590 0.000000 4 C 3.669786 2.356365 1.493356 0.000000 5 C 4.791964 3.618161 2.462834 1.389106 0.000000 6 C 6.017902 4.732384 3.728830 2.376028 1.380495 7 C 6.371744 4.971794 4.277387 2.784639 2.426796 8 C 5.569417 4.139218 3.794958 2.409720 2.791531 9 C 4.180726 2.750589 2.527289 1.391811 2.412892 10 H 3.759899 2.407585 2.738001 2.140641 3.387010 11 H 6.188895 4.782157 4.669921 3.390068 3.873357 12 H 7.442217 6.034556 5.357343 3.865071 3.393079 13 N 7.250358 6.052328 4.920213 3.726167 2.458553 14 O 8.297462 7.031720 5.984138 4.675791 3.536596 15 O 7.298026 6.259438 5.000016 4.089977 2.702563 16 H 4.907926 3.969375 2.655907 2.151796 1.081425 17 O 2.618432 2.238322 1.200428 2.379964 2.808709 18 H 1.085575 2.016868 3.213411 4.372730 5.616582 19 H 1.088915 2.073691 2.621602 4.009638 4.985479 20 H 1.088915 2.073691 2.621602 4.009638 4.985479 6 7 8 9 10 6 C 0.000000 7 C 1.385131 0.000000 8 C 2.381083 1.386165 0.000000 9 C 2.744495 2.405441 1.388748 0.000000 10 H 3.826094 3.388307 2.150452 1.081657 0.000000 11 H 3.365318 2.140353 1.081829 2.145468 2.479628 12 H 2.135992 1.080882 2.163038 3.397652 4.299993 13 N 1.475882 2.459989 3.727483 4.220368 5.301976 14 O 2.300692 2.698487 4.083346 4.894520 5.956362 15 O 2.301096 3.538726 4.680757 4.901367 5.959393 16 H 2.149870 3.405928 3.872944 3.396013 4.282322 17 O 4.186944 5.024722 4.788000 3.627907 3.934980 18 H 6.748680 6.919653 5.948651 4.585668 3.926318 19 H 6.258709 6.730262 6.034261 4.672699 4.362197 20 H 6.258709 6.730262 6.034261 4.672699 4.362197 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 N 4.597922 2.647398 0.000000 14 O 4.743307 2.371744 1.213014 0.000000 15 O 5.636858 3.848635 1.211005 2.151896 0.000000 16 H 4.954773 4.280542 2.676294 3.878190 2.409415 17 O 5.738267 6.078041 5.114270 6.277110 4.903085 18 H 6.405654 7.961018 8.062369 9.048417 8.212726 19 H 6.712154 7.801053 7.401289 8.486719 7.344945 20 H 6.712154 7.801053 7.401289 8.486719 7.344945 16 17 18 19 20 16 H 0.000000 17 O 2.506394 0.000000 18 H 5.857729 3.675844 0.000000 19 H 4.962264 2.604659 1.790503 0.000000 20 H 4.962264 2.604659 1.790503 1.775125 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581249 2.503697 0.000000 2 8 0 -2.182392 2.205613 0.000000 3 6 0 -1.888389 0.900734 0.000000 4 6 0 -0.417139 0.644736 0.000000 5 6 0 0.000000 -0.680259 0.000000 6 6 0 1.356551 -0.936256 0.000000 7 6 0 2.307688 0.070685 0.000000 8 6 0 1.875202 1.387654 0.000000 9 6 0 0.516851 1.676627 0.000000 10 1 0 0.173401 2.702309 0.000000 11 1 0 2.599742 2.191018 0.000000 12 1 0 3.357172 -0.187940 0.000000 13 7 0 1.814375 -2.339333 0.000000 14 8 0 3.011605 -2.534374 0.000000 15 8 0 0.966569 -3.204064 0.000000 16 1 0 -0.722014 -1.485353 0.000000 17 8 0 -2.716886 0.032044 0.000000 18 1 0 -3.651956 3.586966 0.000000 19 1 0 -4.052617 2.084434 -0.887562 20 1 0 -4.052617 2.084434 0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070600 0.4380884 0.3570500 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.69069 -19.67094 -19.67042 -19.63183 -15.01056 Alpha occ. eigenvalues -- -10.69403 -10.62205 -10.60546 -10.58997 -10.58796 Alpha occ. eigenvalues -- -10.58635 -10.58551 -10.58073 -1.38370 -1.26045 Alpha occ. eigenvalues -- -1.19715 -1.16480 -1.01987 -0.93177 -0.90044 Alpha occ. eigenvalues -- -0.84671 -0.80959 -0.74870 -0.71159 -0.67931 Alpha occ. eigenvalues -- -0.66387 -0.63910 -0.61759 -0.60851 -0.59692 Alpha occ. eigenvalues -- -0.58978 -0.58312 -0.55319 -0.53951 -0.51306 Alpha occ. eigenvalues -- -0.50195 -0.47252 -0.46904 -0.46232 -0.44622 Alpha occ. eigenvalues -- -0.40140 -0.39704 -0.39286 -0.39201 -0.37872 Alpha occ. eigenvalues -- -0.35307 -0.34786 Alpha virt. eigenvalues -- -0.06563 -0.03988 -0.00020 0.01248 0.01551 Alpha virt. eigenvalues -- 0.02495 0.02921 0.03371 0.04462 0.05095 Alpha virt. eigenvalues -- 0.05855 0.05866 0.06812 0.07711 0.08202 Alpha virt. eigenvalues -- 0.08502 0.09699 0.09724 0.10840 0.12165 Alpha virt. eigenvalues -- 0.12805 0.13551 0.13991 0.14216 0.14668 Alpha virt. eigenvalues -- 0.15228 0.15651 0.15874 0.16978 0.18048 Alpha virt. eigenvalues -- 0.18543 0.18751 0.19300 0.19636 0.19849 Alpha virt. eigenvalues -- 0.20735 0.21294 0.21712 0.21957 0.23125 Alpha virt. eigenvalues -- 0.23517 0.23781 0.24286 0.24603 0.25253 Alpha virt. eigenvalues -- 0.25306 0.26020 0.26559 0.27460 0.28209 Alpha virt. eigenvalues -- 0.28671 0.29448 0.29782 0.30459 0.30913 Alpha virt. eigenvalues -- 0.31686 0.31987 0.32437 0.32683 0.33673 Alpha virt. eigenvalues -- 0.34797 0.35642 0.36508 0.37471 0.38997 Alpha virt. eigenvalues -- 0.39890 0.41621 0.42756 0.43748 0.44690 Alpha virt. eigenvalues -- 0.45639 0.47015 0.48068 0.48408 0.49671 Alpha virt. eigenvalues -- 0.49837 0.51799 0.52947 0.53833 0.54287 Alpha virt. eigenvalues -- 0.55881 0.56291 0.56566 0.56851 0.59490 Alpha virt. eigenvalues -- 0.59792 0.59932 0.61291 0.62278 0.62352 Alpha virt. eigenvalues -- 0.63790 0.63989 0.64856 0.65739 0.66800 Alpha virt. eigenvalues -- 0.67934 0.68978 0.69717 0.70271 0.71449 Alpha virt. eigenvalues -- 0.72544 0.72919 0.74651 0.76338 0.77296 Alpha virt. eigenvalues -- 0.77466 0.78684 0.80185 0.81062 0.81416 Alpha virt. eigenvalues -- 0.83620 0.84035 0.84637 0.85935 0.86178 Alpha virt. eigenvalues -- 0.87883 0.87892 0.90035 0.91073 0.92286 Alpha virt. eigenvalues -- 0.93952 0.94659 0.95349 0.99728 1.01762 Alpha virt. eigenvalues -- 1.02685 1.03782 1.05494 1.06335 1.09326 Alpha virt. eigenvalues -- 1.09894 1.10400 1.11661 1.12063 1.12861 Alpha virt. eigenvalues -- 1.14294 1.16121 1.16228 1.17162 1.17621 Alpha virt. eigenvalues -- 1.19544 1.19798 1.20960 1.22763 1.23470 Alpha virt. eigenvalues -- 1.24181 1.24905 1.25841 1.28471 1.29894 Alpha virt. eigenvalues -- 1.30948 1.32846 1.33446 1.33794 1.34857 Alpha virt. eigenvalues -- 1.36374 1.36920 1.37733 1.38573 1.40103 Alpha virt. eigenvalues -- 1.43489 1.45632 1.48110 1.51094 1.51724 Alpha virt. eigenvalues -- 1.53951 1.56464 1.56947 1.58552 1.61705 Alpha virt. eigenvalues -- 1.62630 1.63664 1.64988 1.67970 1.68746 Alpha virt. eigenvalues -- 1.69276 1.69969 1.74019 1.75530 1.76415 Alpha virt. eigenvalues -- 1.79275 1.80029 1.82679 1.83815 1.87190 Alpha virt. eigenvalues -- 1.87948 1.90385 1.92071 1.92839 1.94071 Alpha virt. eigenvalues -- 1.94600 1.95630 1.97640 2.03219 2.03363 Alpha virt. eigenvalues -- 2.08735 2.11179 2.17752 2.18836 2.19310 Alpha virt. eigenvalues -- 2.21817 2.23143 2.27419 2.31975 2.32103 Alpha virt. eigenvalues -- 2.32553 2.36442 2.39788 2.42018 2.44643 Alpha virt. eigenvalues -- 2.53600 2.58101 2.59703 2.60458 2.63215 Alpha virt. eigenvalues -- 2.66420 2.66582 2.68115 2.69410 2.70591 Alpha virt. eigenvalues -- 2.73912 2.74583 2.76820 2.79618 2.81263 Alpha virt. eigenvalues -- 2.82895 2.85179 2.86131 2.86871 2.89141 Alpha virt. eigenvalues -- 2.95172 2.96618 2.98571 3.03322 3.07876 Alpha virt. eigenvalues -- 3.09388 3.11799 3.12229 3.16236 3.17825 Alpha virt. eigenvalues -- 3.19049 3.20214 3.24198 3.25181 3.25746 Alpha virt. eigenvalues -- 3.27062 3.28799 3.29338 3.34162 3.37584 Alpha virt. eigenvalues -- 3.37718 3.42256 3.42280 3.43794 3.46979 Alpha virt. eigenvalues -- 3.47620 3.50044 3.50611 3.51791 3.54663 Alpha virt. eigenvalues -- 3.55749 3.57593 3.57627 3.59521 3.60270 Alpha virt. eigenvalues -- 3.62440 3.65580 3.65690 3.68290 3.71246 Alpha virt. eigenvalues -- 3.74484 3.79543 3.81125 3.83836 3.86644 Alpha virt. eigenvalues -- 3.88554 3.91151 3.91275 3.91962 3.95796 Alpha virt. eigenvalues -- 3.98302 4.01081 4.03665 4.11737 4.15394 Alpha virt. eigenvalues -- 4.18012 4.19358 4.26568 4.32315 4.51790 Alpha virt. eigenvalues -- 4.56201 4.60578 4.67871 4.79427 4.81708 Alpha virt. eigenvalues -- 4.83689 4.85439 5.08204 5.09460 5.10580 Alpha virt. eigenvalues -- 5.12221 5.13382 5.16163 5.16748 5.29070 Alpha virt. eigenvalues -- 5.43710 5.54576 5.54690 5.56904 5.92479 Alpha virt. eigenvalues -- 6.10160 6.21630 6.44023 6.73224 6.74991 Alpha virt. eigenvalues -- 6.76774 6.82219 6.86127 6.90635 6.91547 Alpha virt. eigenvalues -- 6.91912 6.95235 6.99433 7.04304 7.05025 Alpha virt. eigenvalues -- 7.09345 7.16177 7.20900 7.24879 7.26651 Alpha virt. eigenvalues -- 7.29036 7.42631 7.48466 23.75737 24.03730 Alpha virt. eigenvalues -- 24.07751 24.08053 24.16516 24.19457 24.26383 Alpha virt. eigenvalues -- 24.30385 35.65510 50.05907 50.09484 50.16924 Alpha virt. eigenvalues -- 50.17580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077144 0.168844 0.215513 -0.347273 0.024199 -0.089452 2 O 0.168844 8.361033 0.050452 -0.042451 -0.165212 0.004637 3 C 0.215513 0.050452 10.035984 -3.604680 2.987765 -3.526190 4 C -0.347273 -0.042451 -3.604680 12.143934 -1.049570 -1.144960 5 C 0.024199 -0.165212 2.987765 -1.049570 24.522224 -9.941811 6 C -0.089452 0.004637 -3.526190 -1.144960 -9.941811 20.545055 7 C 0.001458 0.001051 0.260485 -1.243530 -5.566589 1.061449 8 C 0.004499 0.084951 -0.311966 0.318415 -1.243864 -0.348576 9 C -0.039334 0.066573 -1.083546 0.587797 -4.329761 0.671616 10 H 0.001428 0.005489 0.035561 -0.040304 -0.002214 -0.010944 11 H 0.000066 0.000152 0.007051 0.011820 -0.011810 -0.002705 12 H 0.000014 -0.000002 0.005055 0.009546 0.023113 -0.028860 13 N 0.000101 0.000081 0.000069 -0.128584 0.378436 -0.203732 14 O -0.000075 0.000010 -0.003282 0.085348 -0.302985 -0.374402 15 O 0.000351 -0.000005 0.096828 0.104385 0.686013 -0.882470 16 H -0.000401 0.001052 -0.033998 -0.009806 0.329644 0.053448 17 O -0.030872 -0.095300 0.344326 -0.125863 0.002876 0.125351 18 H 0.388721 -0.060335 0.006904 0.036985 0.006563 0.001742 19 H 0.432548 -0.037665 0.000825 -0.001689 -0.009347 -0.001762 20 H 0.432548 -0.037665 0.000825 -0.001689 -0.009347 -0.001762 7 8 9 10 11 12 1 C 0.001458 0.004499 -0.039334 0.001428 0.000066 0.000014 2 O 0.001051 0.084951 0.066573 0.005489 0.000152 -0.000002 3 C 0.260485 -0.311966 -1.083546 0.035561 0.007051 0.005055 4 C -1.243530 0.318415 0.587797 -0.040304 0.011820 0.009546 5 C -5.566589 -1.243864 -4.329761 -0.002214 -0.011810 0.023113 6 C 1.061449 -0.348576 0.671616 -0.010944 -0.002705 -0.028860 7 C 10.607165 0.964478 -0.799199 0.012464 -0.010313 0.428899 8 C 0.964478 8.595467 -2.065605 -0.032663 0.366419 -0.063495 9 C -0.799199 -2.065605 12.995094 0.383411 -0.013374 -0.015029 10 H 0.012464 -0.032663 0.383411 0.487091 -0.003878 -0.000190 11 H -0.010313 0.366419 -0.013374 -0.003878 0.521234 -0.003836 12 H 0.428899 -0.063495 -0.015029 -0.000190 -0.003836 0.472436 13 N -0.194798 -0.059995 0.063973 0.000246 -0.000057 -0.007543 14 O 0.379530 0.152147 0.025325 -0.000011 0.000151 0.001219 15 O 0.009702 -0.001128 -0.060289 0.000008 0.000036 0.000170 16 H 0.017220 0.000194 0.000574 -0.000179 0.000054 -0.000141 17 O 0.003273 0.036010 -0.065835 0.000194 -0.000017 -0.000002 18 H -0.000241 0.000496 -0.010730 0.000077 0.000000 0.000000 19 H 0.000181 -0.001263 0.005761 -0.000040 0.000000 0.000000 20 H 0.000181 -0.001263 0.005761 -0.000040 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.000075 0.000351 -0.000401 -0.030872 0.388721 2 O 0.000081 0.000010 -0.000005 0.001052 -0.095300 -0.060335 3 C 0.000069 -0.003282 0.096828 -0.033998 0.344326 0.006904 4 C -0.128584 0.085348 0.104385 -0.009806 -0.125863 0.036985 5 C 0.378436 -0.302985 0.686013 0.329644 0.002876 0.006563 6 C -0.203732 -0.374402 -0.882470 0.053448 0.125351 0.001742 7 C -0.194798 0.379530 0.009702 0.017220 0.003273 -0.000241 8 C -0.059995 0.152147 -0.001128 0.000194 0.036010 0.000496 9 C 0.063973 0.025325 -0.060289 0.000574 -0.065835 -0.010730 10 H 0.000246 -0.000011 0.000008 -0.000179 0.000194 0.000077 11 H -0.000057 0.000151 0.000036 0.000054 -0.000017 0.000000 12 H -0.007543 0.001219 0.000170 -0.000141 -0.000002 0.000000 13 N 6.332056 0.417320 0.448435 -0.010286 -0.000829 0.000000 14 O 0.417320 7.798567 -0.050167 0.000278 -0.000073 0.000000 15 O 0.448435 -0.050167 7.752099 0.005694 -0.000043 0.000000 16 H -0.010286 0.000278 0.005694 0.426846 0.007629 -0.000003 17 O -0.000829 -0.000073 -0.000043 0.007629 8.271111 0.004123 18 H 0.000000 0.000000 0.000000 -0.000003 0.004123 0.511536 19 H -0.000002 0.000000 0.000000 0.000012 -0.008556 -0.023853 20 H -0.000002 0.000000 0.000000 0.000012 -0.008556 -0.023853 19 20 1 C 0.432548 0.432548 2 O -0.037665 -0.037665 3 C 0.000825 0.000825 4 C -0.001689 -0.001689 5 C -0.009347 -0.009347 6 C -0.001762 -0.001762 7 C 0.000181 0.000181 8 C -0.001263 -0.001263 9 C 0.005761 0.005761 10 H -0.000040 -0.000040 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 N -0.000002 -0.000002 14 O 0.000000 0.000000 15 O 0.000000 0.000000 16 H 0.000012 0.000012 17 O -0.008556 -0.008556 18 H -0.023853 -0.023853 19 H 0.502470 -0.031128 20 H -0.031128 0.502470 Mulliken charges: 1 1 C -0.240025 2 O -0.305689 3 C 0.516020 4 C 0.442166 5 C -0.328321 6 C 0.094328 7 C 0.067135 8 C -0.393258 9 C -0.323185 10 H 0.164495 11 H 0.139006 12 H 0.178645 13 N -0.034889 14 O -0.128900 15 O -0.109619 16 H 0.212158 17 O -0.458947 18 H 0.161868 19 H 0.173507 20 H 0.173507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268857 2 O -0.305689 3 C 0.516020 4 C 0.442166 5 C -0.116163 6 C 0.094328 7 C 0.245780 8 C -0.254252 9 C -0.158690 13 N -0.034889 14 O -0.128900 15 O -0.109619 17 O -0.458947 Electronic spatial extent (au): = 2880.6944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6597 Y= 5.9578 Z= 0.0000 Tot= 5.9942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6584 YY= -79.2969 ZZ= -74.3777 XY= 1.3145 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4526 YY= -4.1859 ZZ= 0.7333 XY= 1.3145 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6951 YYY= 55.9787 ZZZ= 0.0000 XYY= -41.3972 XXY= 57.3927 XXZ= 0.0000 XZZ= -5.7895 YZZ= -7.8587 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1935.2390 YYYY= -1614.9299 ZZZZ= -80.7584 XXXY= 462.0169 XXXZ= 0.0000 YYYX= 546.4226 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -564.6406 XXZZ= -344.5032 YYZZ= -267.0029 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 158.2355 N-N= 7.578195042476D+02 E-N=-3.070256797137D+03 KE= 6.623676187329D+02 Symmetry A' KE= 6.370559019755D+02 Symmetry A" KE= 2.531171675747D+01 B after Tr= 0.019902 0.000000 0.001322 Rot= 1.000000 0.000000 0.000691 0.000000 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 N,6,B12,7,A11,8,D10,0 O,13,B13,6,A12,7,D11,0 O,13,B14,6,A13,7,D12,0 H,5,B15,6,A14,7,D13,0 O,3,B16,4,A15,5,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.43026356 B2=1.3375899 B3=1.49335613 B4=1.38910621 B5=1.38049487 B6=1.38513145 B7=1.38616461 B8=1.39181095 B9=1.08165664 B10=1.08182889 B11=1.08088157 B12=1.47588233 B13=1.21301366 B14=1.21100537 B15=1.08142521 B16=1.2004283 B17=1.08557491 B18=1.08891523 B19=1.08891523 A1=114.72660278 A2=112.56798272 A3=117.34587452 A4=118.16188619 A5=122.68086357 A6=118.45253154 A7=120.3757847 A8=119.33780717 A9=120.0368098 A10=119.52396387 A11=118.56098462 A12=117.32423602 A13=117.49479567 A14=121.19929598 A15=123.77270138 A16=105.76381357 A17=110.06763135 A18=110.06763135 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=0. D15=180. D16=-60.20083024 D17=60.20083024 1\1\GINC-COMPUTE-0-7\FOpt\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\16 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H7O4 N\\0,1\C,0.0094582356,-0.0000000035,0.017141634\O,-0.0128686354,-0.000 000002,1.4472309182\C,1.1932010795,-0.0000000028,2.0256274745\C,1.1136 637858,-0.0000000012,3.5168639883\C,2.3117999252,-0.0000000018,4.21977 63872\C,2.2579137282,-0.0000000004,5.599219159\C,1.0637552529,0.000000 0016,6.301055807\C,-0.123126197,0.0000000021,5.5849798724\C,-0.1009790 222,0.0000000008,4.1964083721\H,-1.0238646405,0.0000000012,3.632260140 1\H,-1.0681865714,0.0000000037,6.1114916448\H,1.0811074163,0.000000002 6,7.3817980869\N,3.5230554523,-0.0000000011,6.3592488107\O,3.445390292 3,0.0000000002,7.5697735997\O,4.5554967931,-0.0000000028,5.7263199951\ H,3.2579809939,-0.0000000034,3.6961143971\O,2.2251819455,-0.0000000045 ,1.4124035323\H,-1.0305568406,-0.0000000027,-0.2940520832\H,0.52352364 95,0.8875624505,-0.3485167093\H,0.5235236476,-0.8875624593,-0.34851670 75\\Version=EM64L-G09RevD.01\State=1-A'\HF=-664.5718637\RMSD=7.199e-09 \RMSF=6.417e-05\Dipole=-2.2265395,0.,-0.7771933\Quadrupole=-2.4019498, 0.545183,1.8567667,0.,-2.1175198,0.\PG=CS [SG(C8H5N1O4),X(H2)]\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 1 hours 19 minutes 23.5 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:04:00 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124361/Gau-25813.chk" ------- C8H7O4N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0150783676,-0.0000000035,0.0148590493 O,0,-0.0072485034,-0.000000002,1.4449483335 C,0,1.1988212115,-0.0000000028,2.0233448898 C,0,1.1192839178,-0.0000000012,3.5145814036 C,0,2.3174200572,-0.0000000018,4.2174938025 C,0,2.2635338602,-0.0000000004,5.5969365743 C,0,1.0693753849,0.0000000016,6.2987732223 C,0,-0.1175060649,0.0000000022,5.5826972878 C,0,-0.0953588902,0.0000000008,4.1941257874 H,0,-1.0182445085,0.0000000012,3.6299775554 H,0,-1.0625664393,0.0000000037,6.1092090601 H,0,1.0867275484,0.0000000026,7.3795155023 N,0,3.5286755844,-0.000000001,6.356966226 O,0,3.4510104244,0.0000000002,7.567491015 O,0,4.5611169252,-0.0000000028,5.7240374104 H,0,3.2636011259,-0.0000000034,3.6938318124 O,0,2.2308020776,-0.0000000045,1.4101209476 H,0,-1.0249367085,-0.0000000026,-0.2963346679 H,0,0.5291437816,0.8875624505,-0.3507992939 H,0,0.5291437796,-0.8875624593,-0.3507992922 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3376 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4934 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.2004 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3891 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3918 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3805 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3851 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.4759 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3862 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.213 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.211 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 105.7638 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.0676 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.0676 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 110.8557 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 110.8557 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.1923 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7266 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.568 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 123.6593 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 123.7727 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.3459 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.2783 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.3758 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.1619 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 120.6388 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 121.1993 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 122.6809 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 118.7582 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 118.561 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.4525 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.524 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 122.0235 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.1899 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.7733 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 120.0368 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.139 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.3378 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.5231 calculate D2E/DX2 analytically ! ! A29 A(6,13,14) 117.3242 calculate D2E/DX2 analytically ! ! A30 A(6,13,15) 117.4948 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 125.181 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -60.2008 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 60.2008 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,17) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(17,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(17,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,16) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,16) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,13,15) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,13,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015078 0.000000 0.014859 2 8 0 -0.007249 0.000000 1.444948 3 6 0 1.198821 0.000000 2.023345 4 6 0 1.119284 0.000000 3.514581 5 6 0 2.317420 0.000000 4.217494 6 6 0 2.263534 0.000000 5.596937 7 6 0 1.069375 0.000000 6.298773 8 6 0 -0.117506 0.000000 5.582697 9 6 0 -0.095359 0.000000 4.194126 10 1 0 -1.018245 0.000000 3.629978 11 1 0 -1.062566 0.000000 6.109209 12 1 0 1.086728 0.000000 7.379516 13 7 0 3.528676 0.000000 6.356966 14 8 0 3.451010 0.000000 7.567491 15 8 0 4.561117 0.000000 5.724037 16 1 0 3.263601 0.000000 3.693832 17 8 0 2.230802 0.000000 1.410121 18 1 0 -1.024937 0.000000 -0.296335 19 1 0 0.529144 0.887562 -0.350799 20 1 0 0.529144 -0.887562 -0.350799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430264 0.000000 3 C 2.331365 1.337590 0.000000 4 C 3.669786 2.356365 1.493356 0.000000 5 C 4.791964 3.618161 2.462834 1.389106 0.000000 6 C 6.017902 4.732384 3.728830 2.376028 1.380495 7 C 6.371744 4.971794 4.277387 2.784639 2.426796 8 C 5.569417 4.139218 3.794958 2.409720 2.791531 9 C 4.180726 2.750589 2.527289 1.391811 2.412892 10 H 3.759899 2.407585 2.738001 2.140641 3.387010 11 H 6.188895 4.782157 4.669921 3.390068 3.873357 12 H 7.442217 6.034556 5.357343 3.865071 3.393079 13 N 7.250358 6.052328 4.920213 3.726167 2.458553 14 O 8.297462 7.031720 5.984138 4.675791 3.536596 15 O 7.298026 6.259438 5.000016 4.089977 2.702563 16 H 4.907926 3.969375 2.655907 2.151796 1.081425 17 O 2.618432 2.238322 1.200428 2.379964 2.808709 18 H 1.085575 2.016868 3.213411 4.372730 5.616582 19 H 1.088915 2.073691 2.621602 4.009638 4.985479 20 H 1.088915 2.073691 2.621602 4.009638 4.985479 6 7 8 9 10 6 C 0.000000 7 C 1.385131 0.000000 8 C 2.381083 1.386165 0.000000 9 C 2.744495 2.405441 1.388748 0.000000 10 H 3.826094 3.388307 2.150452 1.081657 0.000000 11 H 3.365318 2.140353 1.081829 2.145468 2.479628 12 H 2.135992 1.080882 2.163038 3.397652 4.299993 13 N 1.475882 2.459989 3.727483 4.220368 5.301976 14 O 2.300692 2.698487 4.083346 4.894520 5.956362 15 O 2.301096 3.538726 4.680757 4.901367 5.959393 16 H 2.149870 3.405928 3.872944 3.396013 4.282322 17 O 4.186944 5.024722 4.788000 3.627907 3.934980 18 H 6.748680 6.919653 5.948651 4.585668 3.926318 19 H 6.258709 6.730262 6.034261 4.672699 4.362197 20 H 6.258709 6.730262 6.034261 4.672699 4.362197 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 N 4.597922 2.647398 0.000000 14 O 4.743307 2.371744 1.213014 0.000000 15 O 5.636858 3.848635 1.211005 2.151896 0.000000 16 H 4.954773 4.280542 2.676294 3.878190 2.409415 17 O 5.738267 6.078041 5.114270 6.277110 4.903085 18 H 6.405654 7.961018 8.062369 9.048417 8.212726 19 H 6.712154 7.801053 7.401289 8.486719 7.344945 20 H 6.712154 7.801053 7.401289 8.486719 7.344945 16 17 18 19 20 16 H 0.000000 17 O 2.506394 0.000000 18 H 5.857729 3.675844 0.000000 19 H 4.962264 2.604659 1.790503 0.000000 20 H 4.962264 2.604659 1.790503 1.775125 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581249 2.503697 0.000000 2 8 0 -2.182392 2.205613 0.000000 3 6 0 -1.888389 0.900734 0.000000 4 6 0 -0.417139 0.644736 0.000000 5 6 0 0.000000 -0.680259 0.000000 6 6 0 1.356551 -0.936256 0.000000 7 6 0 2.307688 0.070685 0.000000 8 6 0 1.875202 1.387654 0.000000 9 6 0 0.516851 1.676627 0.000000 10 1 0 0.173401 2.702309 0.000000 11 1 0 2.599742 2.191018 0.000000 12 1 0 3.357172 -0.187940 0.000000 13 7 0 1.814375 -2.339333 0.000000 14 8 0 3.011605 -2.534374 0.000000 15 8 0 0.966569 -3.204064 0.000000 16 1 0 -0.722014 -1.485353 0.000000 17 8 0 -2.716886 0.032044 0.000000 18 1 0 -3.651956 3.586966 0.000000 19 1 0 -4.052617 2.084434 -0.887562 20 1 0 -4.052617 2.084434 0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070600 0.4380884 0.3570500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 757.8195042476 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.30D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124361/Gau-25813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RM062X) = -664.571863660 A.U. after 2 cycles NFock= 2 Conv=0.20D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 393 NOA= 47 NOB= 47 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.32640540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.71D-14 1.67D-09 XBig12= 9.99D+01 5.42D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.71D-14 1.67D-09 XBig12= 3.08D+01 1.62D+00. 60 vectors produced by pass 2 Test12= 2.71D-14 1.67D-09 XBig12= 6.11D-01 1.50D-01. 60 vectors produced by pass 3 Test12= 2.71D-14 1.67D-09 XBig12= 6.16D-03 1.28D-02. 60 vectors produced by pass 4 Test12= 2.71D-14 1.67D-09 XBig12= 4.59D-05 7.46D-04. 60 vectors produced by pass 5 Test12= 2.71D-14 1.67D-09 XBig12= 2.65D-07 7.42D-05. 56 vectors produced by pass 6 Test12= 2.71D-14 1.67D-09 XBig12= 1.23D-09 4.61D-06. 30 vectors produced by pass 7 Test12= 2.71D-14 1.67D-09 XBig12= 1.32D-11 6.77D-07. 22 vectors produced by pass 8 Test12= 2.71D-14 1.67D-09 XBig12= 1.19D-12 1.55D-07. 15 vectors produced by pass 9 Test12= 2.71D-14 1.67D-09 XBig12= 1.77D-13 5.05D-08. 12 vectors produced by pass 10 Test12= 2.71D-14 1.67D-09 XBig12= 1.22D-14 1.62D-08. 11 vectors produced by pass 11 Test12= 2.71D-14 1.67D-09 XBig12= 2.94D-15 6.52D-09. 11 vectors produced by pass 12 Test12= 2.71D-14 1.67D-09 XBig12= 2.02D-14 1.15D-08. 11 vectors produced by pass 13 Test12= 2.71D-14 1.67D-09 XBig12= 2.54D-14 1.83D-08. 11 vectors produced by pass 14 Test12= 2.71D-14 1.67D-09 XBig12= 6.31D-15 9.41D-09. 11 vectors produced by pass 15 Test12= 2.71D-14 1.67D-09 XBig12= 4.64D-15 6.87D-09. 11 vectors produced by pass 16 Test12= 2.71D-14 1.67D-09 XBig12= 8.91D-15 1.07D-08. 11 vectors produced by pass 17 Test12= 2.71D-14 1.67D-09 XBig12= 1.04D-14 8.22D-09. 8 vectors produced by pass 18 Test12= 2.71D-14 1.67D-09 XBig12= 3.80D-15 4.93D-09. 8 vectors produced by pass 19 Test12= 2.71D-14 1.67D-09 XBig12= 1.44D-14 1.41D-08. 2 vectors produced by pass 20 Test12= 2.71D-14 1.67D-09 XBig12= 1.60D-15 5.15D-09. 1 vectors produced by pass 21 Test12= 2.71D-14 1.67D-09 XBig12= 3.52D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 591 with 60 vectors. Isotropic polarizability for W= 0.000000 114.21 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") Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.69069 -19.67094 -19.67042 -19.63183 -15.01056 Alpha occ. eigenvalues -- -10.69403 -10.62205 -10.60546 -10.58997 -10.58796 Alpha occ. eigenvalues -- -10.58635 -10.58551 -10.58073 -1.38370 -1.26045 Alpha occ. eigenvalues -- -1.19715 -1.16480 -1.01987 -0.93177 -0.90044 Alpha occ. eigenvalues -- -0.84671 -0.80959 -0.74870 -0.71159 -0.67931 Alpha occ. eigenvalues -- -0.66387 -0.63910 -0.61759 -0.60851 -0.59692 Alpha occ. eigenvalues -- -0.58978 -0.58312 -0.55319 -0.53951 -0.51306 Alpha occ. eigenvalues -- -0.50195 -0.47252 -0.46904 -0.46232 -0.44622 Alpha occ. eigenvalues -- -0.40140 -0.39704 -0.39286 -0.39201 -0.37872 Alpha occ. eigenvalues -- -0.35307 -0.34786 Alpha virt. eigenvalues -- -0.06563 -0.03988 -0.00020 0.01248 0.01551 Alpha virt. eigenvalues -- 0.02495 0.02921 0.03371 0.04462 0.05095 Alpha virt. eigenvalues -- 0.05855 0.05866 0.06812 0.07711 0.08202 Alpha virt. eigenvalues -- 0.08502 0.09699 0.09724 0.10840 0.12165 Alpha virt. eigenvalues -- 0.12805 0.13551 0.13991 0.14216 0.14668 Alpha virt. eigenvalues -- 0.15228 0.15651 0.15874 0.16978 0.18048 Alpha virt. eigenvalues -- 0.18543 0.18751 0.19300 0.19636 0.19849 Alpha virt. eigenvalues -- 0.20735 0.21294 0.21712 0.21957 0.23125 Alpha virt. eigenvalues -- 0.23517 0.23781 0.24286 0.24603 0.25253 Alpha virt. eigenvalues -- 0.25306 0.26020 0.26559 0.27460 0.28209 Alpha virt. eigenvalues -- 0.28671 0.29448 0.29782 0.30459 0.30913 Alpha virt. eigenvalues -- 0.31686 0.31987 0.32437 0.32683 0.33673 Alpha virt. eigenvalues -- 0.34797 0.35642 0.36508 0.37471 0.38997 Alpha virt. eigenvalues -- 0.39890 0.41621 0.42756 0.43748 0.44690 Alpha virt. eigenvalues -- 0.45639 0.47015 0.48068 0.48408 0.49671 Alpha virt. eigenvalues -- 0.49837 0.51799 0.52947 0.53833 0.54287 Alpha virt. eigenvalues -- 0.55881 0.56291 0.56566 0.56851 0.59491 Alpha virt. eigenvalues -- 0.59792 0.59932 0.61291 0.62278 0.62352 Alpha virt. eigenvalues -- 0.63790 0.63989 0.64856 0.65739 0.66800 Alpha virt. eigenvalues -- 0.67934 0.68978 0.69717 0.70271 0.71449 Alpha virt. eigenvalues -- 0.72544 0.72919 0.74651 0.76338 0.77296 Alpha virt. eigenvalues -- 0.77466 0.78684 0.80185 0.81062 0.81416 Alpha virt. eigenvalues -- 0.83620 0.84035 0.84637 0.85935 0.86178 Alpha virt. eigenvalues -- 0.87883 0.87892 0.90035 0.91073 0.92286 Alpha virt. eigenvalues -- 0.93952 0.94659 0.95349 0.99728 1.01762 Alpha virt. eigenvalues -- 1.02685 1.03782 1.05494 1.06335 1.09326 Alpha virt. eigenvalues -- 1.09894 1.10400 1.11661 1.12063 1.12861 Alpha virt. eigenvalues -- 1.14294 1.16121 1.16228 1.17162 1.17621 Alpha virt. eigenvalues -- 1.19544 1.19798 1.20960 1.22763 1.23470 Alpha virt. eigenvalues -- 1.24181 1.24905 1.25841 1.28471 1.29894 Alpha virt. eigenvalues -- 1.30948 1.32846 1.33446 1.33794 1.34857 Alpha virt. eigenvalues -- 1.36374 1.36920 1.37733 1.38573 1.40103 Alpha virt. eigenvalues -- 1.43489 1.45632 1.48110 1.51094 1.51724 Alpha virt. eigenvalues -- 1.53951 1.56464 1.56947 1.58552 1.61705 Alpha virt. eigenvalues -- 1.62630 1.63664 1.64988 1.67970 1.68746 Alpha virt. eigenvalues -- 1.69276 1.69969 1.74019 1.75530 1.76415 Alpha virt. eigenvalues -- 1.79275 1.80029 1.82679 1.83815 1.87190 Alpha virt. eigenvalues -- 1.87948 1.90385 1.92071 1.92839 1.94071 Alpha virt. eigenvalues -- 1.94600 1.95630 1.97640 2.03219 2.03363 Alpha virt. eigenvalues -- 2.08735 2.11179 2.17752 2.18836 2.19310 Alpha virt. eigenvalues -- 2.21817 2.23143 2.27419 2.31975 2.32103 Alpha virt. eigenvalues -- 2.32553 2.36442 2.39788 2.42018 2.44643 Alpha virt. eigenvalues -- 2.53600 2.58101 2.59703 2.60458 2.63215 Alpha virt. eigenvalues -- 2.66420 2.66582 2.68115 2.69410 2.70591 Alpha virt. eigenvalues -- 2.73912 2.74583 2.76820 2.79618 2.81263 Alpha virt. eigenvalues -- 2.82895 2.85179 2.86131 2.86871 2.89141 Alpha virt. eigenvalues -- 2.95172 2.96618 2.98571 3.03322 3.07876 Alpha virt. eigenvalues -- 3.09388 3.11799 3.12229 3.16236 3.17825 Alpha virt. eigenvalues -- 3.19049 3.20214 3.24198 3.25181 3.25746 Alpha virt. eigenvalues -- 3.27062 3.28799 3.29338 3.34162 3.37584 Alpha virt. eigenvalues -- 3.37718 3.42256 3.42280 3.43794 3.46979 Alpha virt. eigenvalues -- 3.47620 3.50044 3.50611 3.51791 3.54663 Alpha virt. eigenvalues -- 3.55749 3.57593 3.57627 3.59521 3.60270 Alpha virt. eigenvalues -- 3.62440 3.65580 3.65690 3.68290 3.71246 Alpha virt. eigenvalues -- 3.74484 3.79543 3.81125 3.83836 3.86644 Alpha virt. eigenvalues -- 3.88554 3.91151 3.91275 3.91962 3.95796 Alpha virt. eigenvalues -- 3.98302 4.01081 4.03665 4.11737 4.15394 Alpha virt. eigenvalues -- 4.18012 4.19358 4.26568 4.32315 4.51790 Alpha virt. eigenvalues -- 4.56201 4.60578 4.67871 4.79427 4.81708 Alpha virt. eigenvalues -- 4.83689 4.85439 5.08204 5.09460 5.10580 Alpha virt. eigenvalues -- 5.12221 5.13382 5.16163 5.16748 5.29070 Alpha virt. eigenvalues -- 5.43710 5.54576 5.54690 5.56904 5.92479 Alpha virt. eigenvalues -- 6.10160 6.21630 6.44023 6.73224 6.74991 Alpha virt. eigenvalues -- 6.76774 6.82219 6.86127 6.90635 6.91547 Alpha virt. eigenvalues -- 6.91912 6.95235 6.99433 7.04304 7.05025 Alpha virt. eigenvalues -- 7.09345 7.16177 7.20900 7.24879 7.26651 Alpha virt. eigenvalues -- 7.29036 7.42631 7.48466 23.75737 24.03730 Alpha virt. eigenvalues -- 24.07751 24.08053 24.16516 24.19457 24.26383 Alpha virt. eigenvalues -- 24.30385 35.65510 50.05907 50.09484 50.16924 Alpha virt. eigenvalues -- 50.17580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077144 0.168844 0.215513 -0.347273 0.024199 -0.089452 2 O 0.168844 8.361033 0.050452 -0.042451 -0.165212 0.004637 3 C 0.215513 0.050452 10.035984 -3.604680 2.987763 -3.526189 4 C -0.347273 -0.042451 -3.604680 12.143935 -1.049568 -1.144961 5 C 0.024199 -0.165212 2.987763 -1.049568 24.522216 -9.941806 6 C -0.089452 0.004637 -3.526189 -1.144961 -9.941806 20.545051 7 C 0.001458 0.001051 0.260486 -1.243530 -5.566588 1.061448 8 C 0.004499 0.084951 -0.311966 0.318415 -1.243863 -0.348576 9 C -0.039334 0.066573 -1.083545 0.587796 -4.329760 0.671615 10 H 0.001428 0.005489 0.035561 -0.040304 -0.002214 -0.010944 11 H 0.000066 0.000152 0.007051 0.011820 -0.011810 -0.002705 12 H 0.000014 -0.000002 0.005055 0.009546 0.023113 -0.028860 13 N 0.000101 0.000081 0.000069 -0.128584 0.378436 -0.203732 14 O -0.000075 0.000010 -0.003282 0.085348 -0.302985 -0.374402 15 O 0.000351 -0.000005 0.096828 0.104385 0.686013 -0.882470 16 H -0.000401 0.001052 -0.033998 -0.009806 0.329644 0.053448 17 O -0.030872 -0.095300 0.344326 -0.125863 0.002876 0.125351 18 H 0.388721 -0.060335 0.006904 0.036985 0.006563 0.001742 19 H 0.432548 -0.037665 0.000825 -0.001689 -0.009347 -0.001762 20 H 0.432548 -0.037665 0.000825 -0.001689 -0.009347 -0.001762 7 8 9 10 11 12 1 C 0.001458 0.004499 -0.039334 0.001428 0.000066 0.000014 2 O 0.001051 0.084951 0.066573 0.005489 0.000152 -0.000002 3 C 0.260486 -0.311966 -1.083545 0.035561 0.007051 0.005055 4 C -1.243530 0.318415 0.587796 -0.040304 0.011820 0.009546 5 C -5.566588 -1.243863 -4.329760 -0.002214 -0.011810 0.023113 6 C 1.061448 -0.348576 0.671615 -0.010944 -0.002705 -0.028860 7 C 10.607165 0.964478 -0.799198 0.012464 -0.010313 0.428899 8 C 0.964478 8.595467 -2.065605 -0.032663 0.366419 -0.063495 9 C -0.799198 -2.065605 12.995093 0.383411 -0.013374 -0.015029 10 H 0.012464 -0.032663 0.383411 0.487091 -0.003878 -0.000190 11 H -0.010313 0.366419 -0.013374 -0.003878 0.521234 -0.003836 12 H 0.428899 -0.063495 -0.015029 -0.000190 -0.003836 0.472436 13 N -0.194798 -0.059995 0.063973 0.000246 -0.000057 -0.007543 14 O 0.379530 0.152147 0.025325 -0.000011 0.000151 0.001219 15 O 0.009702 -0.001128 -0.060289 0.000008 0.000036 0.000170 16 H 0.017220 0.000194 0.000574 -0.000179 0.000054 -0.000141 17 O 0.003273 0.036010 -0.065835 0.000194 -0.000017 -0.000002 18 H -0.000241 0.000496 -0.010730 0.000077 0.000000 0.000000 19 H 0.000181 -0.001263 0.005761 -0.000040 0.000000 0.000000 20 H 0.000181 -0.001263 0.005761 -0.000040 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.000075 0.000351 -0.000401 -0.030872 0.388721 2 O 0.000081 0.000010 -0.000005 0.001052 -0.095300 -0.060335 3 C 0.000069 -0.003282 0.096828 -0.033998 0.344326 0.006904 4 C -0.128584 0.085348 0.104385 -0.009806 -0.125863 0.036985 5 C 0.378436 -0.302985 0.686013 0.329644 0.002876 0.006563 6 C -0.203732 -0.374402 -0.882470 0.053448 0.125351 0.001742 7 C -0.194798 0.379530 0.009702 0.017220 0.003273 -0.000241 8 C -0.059995 0.152147 -0.001128 0.000194 0.036010 0.000496 9 C 0.063973 0.025325 -0.060289 0.000574 -0.065835 -0.010730 10 H 0.000246 -0.000011 0.000008 -0.000179 0.000194 0.000077 11 H -0.000057 0.000151 0.000036 0.000054 -0.000017 0.000000 12 H -0.007543 0.001219 0.000170 -0.000141 -0.000002 0.000000 13 N 6.332056 0.417320 0.448435 -0.010286 -0.000829 0.000000 14 O 0.417320 7.798567 -0.050167 0.000278 -0.000073 0.000000 15 O 0.448435 -0.050167 7.752099 0.005694 -0.000043 0.000000 16 H -0.010286 0.000278 0.005694 0.426846 0.007629 -0.000003 17 O -0.000829 -0.000073 -0.000043 0.007629 8.271111 0.004123 18 H 0.000000 0.000000 0.000000 -0.000003 0.004123 0.511536 19 H -0.000002 0.000000 0.000000 0.000012 -0.008556 -0.023853 20 H -0.000002 0.000000 0.000000 0.000012 -0.008556 -0.023853 19 20 1 C 0.432548 0.432548 2 O -0.037665 -0.037665 3 C 0.000825 0.000825 4 C -0.001689 -0.001689 5 C -0.009347 -0.009347 6 C -0.001762 -0.001762 7 C 0.000181 0.000181 8 C -0.001263 -0.001263 9 C 0.005761 0.005761 10 H -0.000040 -0.000040 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 N -0.000002 -0.000002 14 O 0.000000 0.000000 15 O 0.000000 0.000000 16 H 0.000012 0.000012 17 O -0.008556 -0.008556 18 H -0.023853 -0.023853 19 H 0.502470 -0.031128 20 H -0.031128 0.502470 Mulliken charges: 1 1 C -0.240025 2 O -0.305689 3 C 0.516020 4 C 0.442166 5 C -0.328321 6 C 0.094328 7 C 0.067135 8 C -0.393258 9 C -0.323185 10 H 0.164495 11 H 0.139006 12 H 0.178645 13 N -0.034889 14 O -0.128900 15 O -0.109619 16 H 0.212158 17 O -0.458947 18 H 0.161868 19 H 0.173507 20 H 0.173507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268857 2 O -0.305689 3 C 0.516020 4 C 0.442166 5 C -0.116163 6 C 0.094328 7 C 0.245780 8 C -0.254252 9 C -0.158690 13 N -0.034889 14 O -0.128900 15 O -0.109619 17 O -0.458947 APT charges: 1 1 C 0.480325 2 O -0.934569 3 C 1.329280 4 C -0.209940 5 C -0.016170 6 C -0.078444 7 C -0.004280 8 C -0.107411 9 C 0.025172 10 H 0.093414 11 H 0.057946 12 H 0.119307 13 N 1.256200 14 O -0.710192 15 O -0.686989 16 H 0.149859 17 O -0.767761 18 H 0.011754 19 H -0.003750 20 H -0.003750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484580 2 O -0.934569 3 C 1.329280 4 C -0.209940 5 C 0.133689 6 C -0.078444 7 C 0.115027 8 C -0.049465 9 C 0.118586 13 N 1.256200 14 O -0.710192 15 O -0.686989 17 O -0.767761 Electronic spatial extent (au): = 2880.6944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6597 Y= 5.9578 Z= 0.0000 Tot= 5.9942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6584 YY= -79.2969 ZZ= -74.3777 XY= 1.3145 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4526 YY= -4.1859 ZZ= 0.7333 XY= 1.3145 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6951 YYY= 55.9787 ZZZ= 0.0000 XYY= -41.3972 XXY= 57.3927 XXZ= 0.0000 XZZ= -5.7895 YZZ= -7.8587 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1935.2390 YYYY= -1614.9299 ZZZZ= -80.7584 XXXY= 462.0169 XXXZ= 0.0000 YYYX= 546.4226 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -564.6406 XXZZ= -344.5032 YYZZ= -267.0029 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 158.2355 N-N= 7.578195042476D+02 E-N=-3.070256796374D+03 KE= 6.623676185698D+02 Symmetry A' KE= 6.370559019565D+02 Symmetry A" KE= 2.531171661330D+01 Exact polarizability: 145.464 -14.850 133.712 0.000 0.000 63.468 Approx polarizability: 181.276 3.291 167.706 0.000 0.000 87.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.6604 -2.2609 -0.0009 -0.0001 -0.0001 10.9647 Low frequencies --- 41.4951 47.6023 96.0594 Diagonal vibrational polarizability: 15.8587419 16.1106261 20.6188706 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 -- 40.1423 47.5572 95.6871 Red. masses -- 5.6368 8.5628 2.2759 Frc consts -- 0.0054 0.0114 0.0123 IR Inten -- 0.4401 0.0012 1.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 0.20 2 8 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.10 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.09 4 6 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.12 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 7 6 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.08 8 6 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 0.07 9 6 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 -0.03 10 1 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.01 11 1 0.00 0.00 0.07 0.00 0.00 0.26 0.00 0.00 0.16 12 1 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.16 13 7 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.02 14 8 0.00 0.00 0.14 0.00 0.00 -0.51 0.00 0.00 -0.01 15 8 0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 0.08 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.17 17 8 0.00 0.00 0.36 0.00 0.00 0.15 0.00 0.00 -0.02 18 1 0.00 0.00 -0.57 0.00 0.00 -0.46 0.00 0.00 -0.12 19 1 -0.15 -0.37 0.13 0.02 -0.17 -0.18 -0.27 -0.29 0.49 20 1 0.15 0.37 0.13 -0.02 0.17 -0.18 0.27 0.29 0.49 4 5 6 A' A" A" Frequencies -- 125.8310 151.6656 176.4393 Red. masses -- 5.9674 1.6026 4.2037 Frc consts -- 0.0557 0.0217 0.0771 IR Inten -- 0.0562 0.2482 3.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.28 0.00 0.00 0.00 0.02 0.00 0.00 0.10 2 8 0.09 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.14 3 6 -0.09 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 4 6 -0.10 -0.14 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 5 6 -0.06 -0.13 0.00 0.00 0.00 -0.12 0.00 0.00 0.25 6 6 -0.04 -0.06 0.00 0.00 0.00 -0.05 0.00 0.00 0.26 7 6 -0.09 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.19 8 6 -0.13 -0.03 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 9 6 -0.14 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 -0.19 10 1 -0.18 -0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.44 11 1 -0.17 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.17 12 1 -0.08 0.03 0.00 0.00 0.00 0.10 0.00 0.00 0.22 13 7 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.14 0.13 0.00 0.00 0.00 0.02 0.00 0.00 -0.13 15 8 0.22 -0.12 0.00 0.00 0.00 0.03 0.00 0.00 -0.13 16 1 -0.03 -0.17 0.00 0.00 0.00 -0.16 0.00 0.00 0.32 17 8 -0.20 0.09 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 18 1 0.36 0.29 0.00 0.00 0.00 0.58 0.00 0.00 0.44 19 1 0.08 0.37 0.00 0.07 0.47 -0.24 -0.10 0.27 0.03 20 1 0.08 0.37 0.00 -0.07 -0.47 -0.24 0.10 -0.27 0.03 7 8 9 A" A' A' Frequencies -- 219.9255 244.3067 328.8362 Red. masses -- 3.9907 6.1533 8.9972 Frc consts -- 0.1137 0.2164 0.5732 IR Inten -- 1.5375 3.7245 0.3248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 -0.22 -0.13 0.00 0.23 -0.10 0.00 2 8 0.00 0.00 0.25 -0.13 0.18 0.00 0.19 -0.09 0.00 3 6 0.00 0.00 0.05 0.01 0.20 0.00 0.15 -0.06 0.00 4 6 0.00 0.00 -0.17 0.01 0.09 0.00 0.04 0.03 0.00 5 6 0.00 0.00 -0.13 -0.09 0.02 0.00 -0.20 -0.01 0.00 6 6 0.00 0.00 0.04 -0.10 -0.09 0.00 -0.26 -0.01 0.00 7 6 0.00 0.00 0.22 -0.04 -0.15 0.00 -0.20 -0.08 0.00 8 6 0.00 0.00 0.01 0.09 -0.13 0.00 -0.01 -0.04 0.00 9 6 0.00 0.00 -0.24 0.11 0.00 0.00 0.03 0.03 0.00 10 1 0.00 0.00 -0.38 0.21 0.04 0.00 0.02 0.03 0.00 11 1 0.00 0.00 0.06 0.17 -0.20 0.00 0.08 -0.13 0.00 12 1 0.00 0.00 0.45 -0.06 -0.24 0.00 -0.24 -0.20 0.00 13 7 0.00 0.00 0.01 0.04 -0.07 0.00 -0.17 0.11 0.00 14 8 0.00 0.00 -0.04 0.08 0.11 0.00 -0.13 0.42 0.00 15 8 0.00 0.00 -0.01 0.19 -0.22 0.00 0.00 -0.07 0.00 16 1 0.00 0.00 -0.16 -0.16 0.08 0.00 -0.30 0.09 0.00 17 8 0.00 0.00 0.08 0.02 0.19 0.00 0.24 -0.14 0.00 18 1 0.00 0.00 -0.41 -0.47 -0.15 0.00 0.20 -0.10 0.00 19 1 0.20 -0.23 -0.11 -0.12 -0.25 0.00 0.23 -0.10 0.00 20 1 -0.20 0.23 -0.11 -0.12 -0.25 0.00 0.23 -0.10 0.00 10 11 12 A' A' A" Frequencies -- 353.8918 407.9988 429.6477 Red. masses -- 4.1356 8.4634 3.0944 Frc consts -- 0.3052 0.8301 0.3366 IR Inten -- 16.7613 3.0491 0.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.29 0.00 0.05 0.01 0.00 0.00 0.00 0.00 2 8 -0.18 -0.07 0.00 0.05 0.05 0.00 0.00 0.00 0.03 3 6 -0.07 -0.05 0.00 0.10 0.05 0.00 0.00 0.00 -0.05 4 6 0.01 0.10 0.00 0.02 0.12 0.00 0.00 0.00 -0.12 5 6 0.00 0.08 0.00 -0.01 0.08 0.00 0.00 0.00 0.21 6 6 -0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.17 7 6 0.03 -0.06 0.00 -0.22 0.18 0.00 0.00 0.00 -0.12 8 6 0.09 -0.05 0.00 -0.23 0.23 0.00 0.00 0.00 0.24 9 6 0.09 0.04 0.00 -0.19 0.27 0.00 0.00 0.00 -0.14 10 1 0.17 0.07 0.00 -0.31 0.23 0.00 0.00 0.00 -0.24 11 1 0.13 -0.08 0.00 -0.17 0.18 0.00 0.00 0.00 0.60 12 1 0.02 -0.10 0.00 -0.17 0.35 0.00 0.00 0.00 -0.16 13 7 -0.01 -0.02 0.00 0.03 -0.21 0.00 0.00 0.00 -0.06 14 8 0.00 0.03 0.00 0.03 -0.25 0.00 0.00 0.00 0.03 15 8 0.04 -0.06 0.00 0.09 -0.28 0.00 0.00 0.00 0.02 16 1 -0.03 0.11 0.00 -0.11 0.16 0.00 0.00 0.00 0.60 17 8 0.11 -0.22 0.00 0.23 -0.06 0.00 0.00 0.00 0.01 18 1 0.23 0.32 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 19 1 -0.23 0.45 -0.01 0.06 0.00 0.00 0.02 -0.01 -0.01 20 1 -0.23 0.45 0.01 0.06 0.00 0.00 -0.02 0.01 -0.01 13 14 15 A" A' A' Frequencies -- 482.1326 501.2976 558.7436 Red. masses -- 5.4729 8.9152 6.1817 Frc consts -- 0.7496 1.3200 1.1371 IR Inten -- 0.0836 7.7745 0.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 -0.11 0.00 -0.08 0.05 0.00 2 8 0.00 0.00 -0.09 0.07 -0.20 0.00 -0.04 0.08 0.00 3 6 0.00 0.00 0.17 -0.14 -0.17 0.00 0.04 0.05 0.00 4 6 0.00 0.00 0.36 0.02 0.21 0.00 0.01 -0.14 0.00 5 6 0.00 0.00 0.00 0.10 0.26 0.00 0.20 -0.09 0.00 6 6 0.00 0.00 -0.35 0.04 0.05 0.00 0.16 0.06 0.00 7 6 0.00 0.00 0.20 0.10 0.02 0.00 0.21 0.14 0.00 8 6 0.00 0.00 -0.04 0.13 0.07 0.00 -0.01 0.07 0.00 9 6 0.00 0.00 -0.15 0.12 0.23 0.00 -0.08 -0.15 0.00 10 1 0.00 0.00 -0.48 0.27 0.28 0.00 -0.21 -0.20 0.00 11 1 0.00 0.00 -0.06 0.20 0.01 0.00 -0.19 0.24 0.00 12 1 0.00 0.00 0.59 0.10 0.03 0.00 0.25 0.31 0.00 13 7 0.00 0.00 -0.16 -0.11 -0.09 0.00 -0.19 -0.05 0.00 14 8 0.00 0.00 0.06 -0.09 0.07 0.00 -0.18 0.20 0.00 15 8 0.00 0.00 0.07 0.05 -0.27 0.00 -0.03 -0.25 0.00 16 1 0.00 0.00 -0.03 0.04 0.29 0.00 0.39 -0.27 0.00 17 8 0.00 0.00 -0.08 -0.40 0.04 0.00 0.09 0.03 0.00 18 1 0.00 0.00 0.06 0.21 -0.11 0.00 -0.10 0.05 0.00 19 1 -0.08 0.03 0.04 0.11 -0.09 0.01 -0.07 0.04 0.00 20 1 0.08 -0.03 0.04 0.11 -0.09 -0.01 -0.07 0.04 0.00 16 17 18 A' A" A' Frequencies -- 671.1667 674.6052 744.7211 Red. masses -- 6.8824 3.0997 7.8818 Frc consts -- 1.8266 0.8311 2.5755 IR Inten -- 2.1441 4.2029 38.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.00 0.00 0.00 0.12 -0.04 0.00 2 8 -0.05 -0.08 0.00 0.00 0.00 -0.03 0.09 0.15 0.00 3 6 0.05 -0.04 0.00 0.00 0.00 0.11 -0.18 0.06 0.00 4 6 0.14 -0.14 0.00 0.00 0.00 0.17 -0.29 0.06 0.00 5 6 -0.19 -0.25 0.00 0.00 0.00 -0.15 -0.21 0.13 0.00 6 6 -0.14 0.08 0.00 0.00 0.00 0.16 -0.10 0.29 0.00 7 6 -0.13 0.20 0.00 0.00 0.00 -0.16 0.21 0.06 0.00 8 6 0.31 0.36 0.00 0.00 0.00 0.20 0.09 0.00 0.00 9 6 0.21 -0.06 0.00 0.00 0.00 -0.17 0.01 -0.23 0.00 10 1 -0.12 -0.17 0.00 0.00 0.00 -0.54 0.17 -0.18 0.00 11 1 0.33 0.34 0.00 0.00 0.00 0.16 -0.17 0.23 0.00 12 1 -0.20 -0.13 0.00 0.00 0.00 -0.51 0.15 -0.20 0.00 13 7 -0.01 0.01 0.00 0.00 0.00 0.07 -0.02 0.10 0.00 14 8 -0.03 -0.08 0.00 0.00 0.00 -0.02 -0.08 -0.19 0.00 15 8 0.05 -0.05 0.00 0.00 0.00 -0.02 0.19 -0.07 0.00 16 1 -0.22 -0.23 0.00 0.00 0.00 -0.48 -0.02 -0.03 0.00 17 8 -0.06 0.06 0.00 0.00 0.00 -0.03 0.06 -0.19 0.00 18 1 0.09 0.04 0.00 0.00 0.00 0.02 -0.21 -0.06 0.00 19 1 -0.11 0.09 -0.01 -0.03 0.01 0.01 0.23 -0.19 0.01 20 1 -0.11 0.09 0.01 0.03 -0.01 0.01 0.23 -0.19 -0.01 19 20 21 A" A" A" Frequencies -- 750.9408 811.2396 842.2035 Red. masses -- 2.5836 8.3248 1.7382 Frc consts -- 0.8584 3.2279 0.7264 IR Inten -- 81.8804 1.4307 4.0986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.02 3 6 0.00 0.00 0.22 0.00 0.00 0.48 0.00 0.00 0.12 4 6 0.00 0.00 -0.04 0.00 0.00 -0.27 0.00 0.00 -0.10 5 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 -0.10 7 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.08 8 6 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.08 9 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.07 10 1 0.00 0.00 0.45 0.00 0.00 0.50 0.00 0.00 -0.34 11 1 0.00 0.00 0.59 0.00 0.00 0.06 0.00 0.00 -0.75 12 1 0.00 0.00 0.46 0.00 0.00 -0.32 0.00 0.00 -0.41 13 7 0.00 0.00 0.22 0.00 0.00 -0.43 0.00 0.00 0.10 14 8 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 -0.03 15 8 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 -0.03 16 1 0.00 0.00 0.33 0.00 0.00 0.12 0.00 0.00 0.30 17 8 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.03 18 1 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.01 19 1 -0.04 0.01 0.01 -0.08 0.03 0.02 -0.02 0.01 0.01 20 1 0.04 -0.01 0.01 0.08 -0.03 0.02 0.02 -0.01 0.01 22 23 24 A' A' A" Frequencies -- 854.7406 922.7450 967.0865 Red. masses -- 6.4950 6.6806 1.5223 Frc consts -- 2.7958 3.3514 0.8388 IR Inten -- 23.5209 7.9546 6.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.10 -0.07 0.00 0.00 0.00 0.00 2 8 0.11 0.29 0.00 -0.10 -0.17 0.00 0.00 0.00 -0.01 3 6 -0.22 -0.03 0.00 0.03 0.10 0.00 0.00 0.00 0.06 4 6 -0.03 -0.01 0.00 -0.16 0.07 0.00 0.00 0.00 -0.08 5 6 0.03 -0.07 0.00 -0.16 0.12 0.00 0.00 0.00 0.17 6 6 0.04 -0.14 0.00 -0.05 0.06 0.00 0.00 0.00 -0.06 7 6 -0.07 0.03 0.00 0.14 0.07 0.00 0.00 0.00 -0.01 8 6 0.12 0.13 0.00 0.03 0.06 0.00 0.00 0.00 -0.01 9 6 0.07 0.05 0.00 -0.01 -0.19 0.00 0.00 0.00 0.03 10 1 0.03 0.04 0.00 0.04 -0.17 0.00 0.00 0.00 -0.15 11 1 0.22 0.05 0.00 -0.27 0.33 0.00 0.00 0.00 0.06 12 1 -0.07 0.05 0.00 0.14 0.05 0.00 0.00 0.00 0.04 13 7 0.05 -0.17 0.00 0.09 -0.25 0.00 0.00 0.00 0.04 14 8 0.15 0.13 0.00 0.25 0.11 0.00 0.00 0.00 -0.01 15 8 -0.21 0.01 0.00 -0.25 -0.04 0.00 0.00 0.00 -0.01 16 1 0.01 -0.05 0.00 -0.27 0.21 0.00 0.00 0.00 -0.96 17 8 -0.07 -0.26 0.00 0.08 0.11 0.00 0.00 0.00 -0.01 18 1 -0.58 0.00 0.00 0.44 -0.04 0.00 0.00 0.00 0.01 19 1 0.21 -0.24 0.02 -0.02 0.10 -0.01 -0.01 0.00 0.00 20 1 0.21 -0.24 -0.02 -0.02 0.10 0.01 0.01 0.00 0.00 25 26 27 A" A" A' Frequencies -- 983.8728 1022.7607 1026.7853 Red. masses -- 1.3925 1.3478 6.3022 Frc consts -- 0.7942 0.8307 3.9147 IR Inten -- 0.5337 0.3400 0.5289 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 -0.03 0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.03 -0.04 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.05 -0.01 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.28 -0.29 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.03 0.08 0.00 7 6 0.00 0.00 0.12 0.00 0.00 0.08 0.39 -0.07 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 -0.04 -0.04 0.00 9 6 0.00 0.00 -0.12 0.00 0.00 0.10 -0.11 0.36 0.00 10 1 0.00 0.00 0.65 0.00 0.00 -0.56 -0.10 0.39 0.00 11 1 0.00 0.00 0.07 0.00 0.00 0.65 -0.04 -0.02 0.00 12 1 0.00 0.00 -0.72 0.00 0.00 -0.47 0.41 -0.07 0.00 13 7 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 16 1 0.00 0.00 -0.14 0.00 0.00 0.12 -0.33 -0.27 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 28 29 30 A' A' A' Frequencies -- 1048.5217 1115.1230 1127.4346 Red. masses -- 4.7414 1.4691 1.7480 Frc consts -- 3.0712 1.0764 1.3091 IR Inten -- 20.2448 19.6331 8.0326 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 2 8 -0.28 0.00 0.00 -0.01 0.00 0.00 0.06 -0.03 0.00 3 6 -0.15 0.17 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 4 6 -0.08 0.02 0.00 0.04 0.02 0.00 -0.07 0.01 0.00 5 6 0.05 -0.15 0.00 -0.06 -0.05 0.00 0.02 -0.04 0.00 6 6 0.04 -0.08 0.00 0.02 -0.04 0.00 -0.04 0.16 0.00 7 6 -0.04 0.00 0.00 -0.01 0.09 0.00 -0.08 0.04 0.00 8 6 0.07 0.01 0.00 -0.07 -0.07 0.00 -0.02 -0.07 0.00 9 6 -0.02 0.10 0.00 0.10 -0.04 0.00 0.03 0.04 0.00 10 1 0.04 0.13 0.00 0.51 0.09 0.00 0.40 0.16 0.00 11 1 0.31 -0.20 0.00 -0.12 -0.03 0.00 0.17 -0.25 0.00 12 1 -0.02 0.06 0.00 0.14 0.76 0.00 -0.09 0.03 0.00 13 7 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 14 8 -0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 15 8 0.03 0.02 0.00 0.01 0.00 0.00 -0.04 -0.03 0.00 16 1 0.36 -0.44 0.00 -0.25 0.11 0.00 0.58 -0.54 0.00 17 8 0.05 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 18 1 0.32 -0.09 0.00 -0.02 0.00 0.00 0.06 0.01 0.00 19 1 0.22 -0.02 0.02 0.02 -0.02 0.00 -0.07 0.04 -0.01 20 1 0.22 -0.02 -0.02 0.02 -0.02 0.00 -0.07 0.04 0.01 31 32 33 A' A" A' Frequencies -- 1180.6868 1187.6289 1190.7751 Red. masses -- 2.0216 1.2878 1.6209 Frc consts -- 1.6604 1.0702 1.3542 IR Inten -- 124.2836 1.1014 15.9651 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.00 0.00 0.00 0.14 -0.05 -0.04 0.00 2 8 -0.11 0.04 0.00 0.00 0.00 -0.06 0.06 -0.01 0.00 3 6 0.04 -0.06 0.00 0.00 0.00 0.01 -0.04 0.05 0.00 4 6 0.13 -0.03 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 6 -0.02 0.12 0.00 0.00 0.00 0.00 0.05 -0.12 0.00 7 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 -0.11 -0.01 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 9 6 0.07 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.00 10 1 0.32 0.07 0.00 0.00 0.00 -0.01 0.54 0.20 0.00 11 1 -0.52 0.34 0.00 0.00 0.00 0.00 -0.41 0.45 0.00 12 1 -0.14 -0.50 0.00 0.00 0.00 0.00 -0.05 -0.31 0.00 13 7 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 15 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 16 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.05 -0.08 0.00 17 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 1 -0.30 0.02 0.00 0.00 0.00 -0.34 0.27 -0.02 0.00 19 1 0.12 -0.12 0.06 0.63 -0.06 -0.17 -0.10 0.12 -0.05 20 1 0.12 -0.12 -0.06 -0.63 0.06 -0.17 -0.10 0.12 0.05 34 35 36 A' A' A' Frequencies -- 1236.8220 1308.0207 1335.4666 Red. masses -- 1.8180 1.4478 4.4804 Frc consts -- 1.6386 1.4594 4.7079 IR Inten -- 37.7175 49.8635 460.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 0.00 0.01 -0.01 0.00 -0.09 0.02 0.00 2 8 -0.01 0.14 0.00 -0.01 0.03 0.00 0.11 -0.13 0.00 3 6 -0.01 -0.02 0.00 0.04 -0.06 0.00 -0.26 0.29 0.00 4 6 0.09 -0.03 0.00 0.03 0.10 0.00 0.24 0.12 0.00 5 6 0.01 0.01 0.00 -0.04 0.03 0.00 0.07 -0.11 0.00 6 6 -0.01 0.07 0.00 -0.09 -0.08 0.00 -0.07 0.05 0.00 7 6 0.00 0.01 0.00 0.02 -0.05 0.00 -0.01 0.07 0.00 8 6 -0.03 -0.03 0.00 0.03 0.00 0.00 -0.03 -0.11 0.00 9 6 0.01 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.02 0.00 10 1 -0.11 -0.05 0.00 -0.35 -0.14 0.00 -0.47 -0.19 0.00 11 1 0.00 -0.07 0.00 -0.35 0.34 0.00 -0.39 0.20 0.00 12 1 -0.02 -0.05 0.00 0.12 0.38 0.00 -0.08 -0.18 0.00 13 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 15 8 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 16 1 -0.11 0.11 0.00 0.48 -0.43 0.00 -0.02 -0.02 0.00 17 8 -0.03 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 18 1 0.68 -0.11 0.00 0.00 -0.01 0.00 0.27 0.03 0.00 19 1 -0.24 0.37 -0.12 -0.04 0.05 0.00 0.19 -0.17 -0.05 20 1 -0.24 0.37 0.12 -0.04 0.05 0.00 0.19 -0.17 0.05 37 38 39 A' A' A' Frequencies -- 1353.0650 1465.6622 1483.0035 Red. masses -- 5.6698 12.9766 1.5029 Frc consts -- 6.1158 16.4240 1.9474 IR Inten -- 22.7908 272.4809 6.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.08 -0.04 0.00 2 8 -0.02 0.05 0.00 -0.01 0.01 0.00 0.04 -0.03 0.00 3 6 0.11 -0.12 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 4 6 -0.01 0.25 0.00 0.00 -0.09 0.00 -0.01 0.09 0.00 5 6 0.18 -0.17 0.00 0.04 0.04 0.00 -0.05 -0.04 0.00 6 6 -0.20 -0.10 0.00 -0.05 -0.11 0.00 0.10 -0.02 0.00 7 6 0.04 0.27 0.00 0.00 -0.04 0.00 -0.01 0.05 0.00 8 6 0.20 -0.15 0.00 0.06 0.01 0.00 -0.05 -0.02 0.00 9 6 -0.28 -0.08 0.00 -0.05 0.03 0.00 0.06 -0.02 0.00 10 1 0.49 0.18 0.00 0.16 0.11 0.00 -0.21 -0.11 0.00 11 1 -0.10 0.12 0.00 -0.10 0.17 0.00 0.01 -0.09 0.00 12 1 -0.11 -0.36 0.00 0.05 0.20 0.00 -0.08 -0.23 0.00 13 7 -0.01 -0.01 0.00 -0.23 0.63 0.00 0.00 0.03 0.00 14 8 0.01 -0.01 0.00 0.43 -0.14 0.00 0.00 0.00 0.00 15 8 0.01 0.03 0.00 -0.24 -0.34 0.00 -0.01 -0.02 0.00 16 1 -0.23 0.19 0.00 0.05 0.05 0.00 -0.02 -0.07 0.00 17 8 -0.03 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 18 1 -0.12 -0.01 0.00 0.03 0.00 0.00 -0.59 -0.07 0.00 19 1 -0.10 0.08 0.01 0.04 -0.01 -0.02 -0.37 0.30 0.08 20 1 -0.10 0.08 -0.01 0.04 -0.01 0.02 -0.37 0.30 -0.08 40 41 42 A" A' A' Frequencies -- 1494.4450 1495.7354 1503.6913 Red. masses -- 1.0401 2.2355 1.0454 Frc consts -- 1.3686 2.9467 1.3927 IR Inten -- 10.8682 38.2903 11.2224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.07 0.03 0.00 0.04 0.04 0.00 2 8 0.00 0.00 -0.01 -0.03 0.04 0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.08 -0.07 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.10 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.14 -0.08 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.10 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.18 -0.15 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.14 -0.23 0.00 -0.01 0.01 0.00 12 1 0.00 0.00 0.00 -0.11 -0.42 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.05 -0.19 0.00 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.71 0.48 0.06 0.00 0.29 0.04 0.00 19 1 0.22 -0.44 0.06 0.30 -0.24 -0.06 -0.41 -0.36 0.40 20 1 -0.22 0.44 0.06 0.30 -0.24 0.06 -0.41 -0.36 -0.40 43 44 45 A' A' A' Frequencies -- 1533.3175 1659.4305 1671.8337 Red. masses -- 2.7435 7.6072 7.7033 Frc consts -- 3.8002 12.3422 12.6856 IR Inten -- 3.8160 91.9322 60.6920 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.05 0.00 -0.04 -0.01 0.00 -0.05 0.02 0.00 4 6 0.18 0.00 0.00 -0.11 -0.31 0.00 0.18 -0.20 0.00 5 6 -0.05 0.10 0.00 0.00 0.17 0.00 -0.27 0.25 0.00 6 6 -0.12 -0.12 0.00 -0.16 -0.20 0.00 0.17 -0.10 0.00 7 6 0.13 0.02 0.00 0.10 0.37 0.00 -0.07 0.18 0.00 8 6 -0.13 0.16 0.00 -0.03 -0.20 0.00 0.22 -0.20 0.00 9 6 -0.08 -0.11 0.00 0.22 0.18 0.00 -0.22 0.05 0.00 10 1 0.46 0.05 0.00 -0.36 0.01 0.00 0.20 0.20 0.00 11 1 0.49 -0.39 0.00 -0.23 -0.06 0.00 -0.22 0.20 0.00 12 1 0.11 -0.18 0.00 -0.08 -0.43 0.00 -0.16 -0.18 0.00 13 7 -0.03 -0.01 0.00 -0.23 -0.10 0.00 0.31 0.09 0.00 14 8 0.02 -0.01 0.00 0.10 -0.02 0.00 -0.16 0.03 0.00 15 8 0.02 0.03 0.00 0.10 0.11 0.00 -0.10 -0.10 0.00 16 1 0.33 -0.24 0.00 0.20 0.01 0.00 0.34 -0.29 0.00 17 8 -0.01 -0.02 0.00 0.04 0.03 0.00 0.01 0.00 0.00 18 1 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 0.05 0.03 0.01 -0.01 0.00 -0.01 0.00 0.01 20 1 -0.08 0.05 -0.03 0.01 -0.01 0.00 -0.01 0.00 -0.01 46 47 48 A' A' A' Frequencies -- 1716.2411 1835.4649 3076.2265 Red. masses -- 9.9286 12.0007 1.0299 Frc consts -- 17.2304 23.8203 5.7421 IR Inten -- 171.9590 273.2856 25.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 2 8 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.00 0.57 0.55 0.00 0.00 0.00 0.00 4 6 -0.17 -0.05 0.00 -0.10 -0.07 0.00 0.00 0.00 0.00 5 6 0.23 -0.05 0.00 0.01 0.03 0.00 0.00 0.00 0.00 6 6 -0.37 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.16 0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 6 -0.19 0.06 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 6 0.26 0.06 0.00 0.01 0.03 0.00 0.00 0.00 0.00 10 1 -0.26 -0.12 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 11 1 0.10 -0.23 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 12 1 0.14 -0.15 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 7 0.48 0.17 0.00 0.02 0.01 0.00 0.00 0.00 0.00 14 8 -0.20 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 -0.17 -0.15 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.08 0.27 0.00 0.05 0.01 0.00 0.00 0.00 0.00 17 8 0.03 0.03 0.00 -0.35 -0.36 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.22 -0.01 0.00 0.03 -0.47 0.00 19 1 0.01 -0.01 0.00 -0.07 0.12 0.02 0.26 0.24 0.51 20 1 0.01 -0.01 0.00 -0.07 0.12 -0.02 0.26 0.24 -0.51 49 50 51 A" A' A' Frequencies -- 3156.8986 3186.7320 3195.1637 Red. masses -- 1.1075 1.1074 1.0913 Frc consts -- 6.5032 6.6261 6.5639 IR Inten -- 7.9961 7.0224 0.8728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.02 0.09 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.18 0.00 11 1 0.00 0.00 0.00 0.01 0.01 0.00 0.65 0.72 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.02 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 0.01 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.05 -0.88 0.00 0.00 0.01 0.00 19 1 -0.30 -0.28 -0.57 -0.13 -0.11 -0.27 0.00 0.00 0.00 20 1 0.30 0.28 -0.57 -0.13 -0.11 0.27 0.00 0.00 0.00 52 53 54 A' A' A' Frequencies -- 3225.9837 3228.3775 3247.2503 Red. masses -- 1.0924 1.0936 1.0936 Frc consts -- 6.6979 6.7153 6.7944 IR Inten -- 18.6302 0.7813 6.6013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.06 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 -0.09 0.02 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 10 1 -0.01 0.04 0.00 -0.31 0.93 0.00 -0.01 0.02 0.00 11 1 -0.01 -0.01 0.00 0.13 0.13 0.00 0.07 0.09 0.00 12 1 0.00 0.00 0.00 -0.05 0.01 0.00 0.96 -0.23 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.66 0.74 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 181.03751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 946.347374119.582675054.58931 X 0.77388 0.63334 0.00000 Y -0.63334 0.77388 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09152 0.02102 0.01714 Rotational constants (GHZ): 1.90706 0.43809 0.35705 Zero-point vibrational energy 386967.8 (Joules/Mol) 92.48754 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.76 68.42 137.67 181.04 218.21 (Kelvin) 253.86 316.42 351.50 473.12 509.17 587.02 618.17 693.68 721.25 803.91 965.66 970.61 1071.49 1080.43 1167.19 1211.74 1229.78 1327.62 1391.42 1415.57 1471.52 1477.31 1508.59 1604.41 1622.12 1698.74 1708.73 1713.26 1779.51 1881.95 1921.44 1946.76 2108.76 2133.71 2150.17 2152.03 2163.47 2206.10 2387.55 2405.39 2469.29 2640.82 4426.00 4542.07 4584.99 4597.12 4641.47 4644.91 4672.06 Zero-point correction= 0.147388 (Hartree/Particle) Thermal correction to Energy= 0.158633 Thermal correction to Enthalpy= 0.159577 Thermal correction to Gibbs Free Energy= 0.108664 Sum of electronic and zero-point Energies= -664.424475 Sum of electronic and thermal Energies= -664.413230 Sum of electronic and thermal Enthalpies= -664.412286 Sum of electronic and thermal Free Energies= -664.463199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.544 40.537 107.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.487 Rotational 0.889 2.981 31.355 Vibrational 97.766 34.575 34.313 Vibration 1 0.594 1.981 5.252 Vibration 2 0.595 1.979 4.916 Vibration 3 0.603 1.952 3.540 Vibration 4 0.611 1.927 3.009 Vibration 5 0.619 1.901 2.651 Vibration 6 0.628 1.871 2.366 Vibration 7 0.647 1.811 1.960 Vibration 8 0.660 1.772 1.771 Vibration 9 0.712 1.618 1.266 Vibration 10 0.730 1.567 1.149 Vibration 11 0.773 1.453 0.934 Vibration 12 0.791 1.406 0.860 Vibration 13 0.838 1.290 0.704 Vibration 14 0.857 1.247 0.655 Vibration 15 0.914 1.121 0.526 Q Log10(Q) Ln(Q) Total Bot 0.104232D-49 -49.982001 -115.087810 Total V=0 0.648265D+18 17.811753 41.013076 Vib (Bot) 0.685094D-64 -64.164250 -147.743646 Vib (Bot) 1 0.515420D+01 0.712161 1.639812 Vib (Bot) 2 0.434783D+01 0.638273 1.469677 Vib (Bot) 3 0.214653D+01 0.331737 0.763853 Vib (Bot) 4 0.162182D+01 0.210003 0.483549 Vib (Bot) 5 0.133630D+01 0.125904 0.289906 Vib (Bot) 6 0.113974D+01 0.056806 0.130802 Vib (Bot) 7 0.899441D+00 -0.046027 -0.105982 Vib (Bot) 8 0.801014D+00 -0.096360 -0.221877 Vib (Bot) 9 0.568611D+00 -0.245185 -0.564559 Vib (Bot) 10 0.520023D+00 -0.283978 -0.653883 Vib (Bot) 11 0.434282D+00 -0.362228 -0.834060 Vib (Bot) 12 0.405650D+00 -0.391848 -0.902264 Vib (Bot) 13 0.346254D+00 -0.460605 -1.060582 Vib (Bot) 14 0.327478D+00 -0.484818 -1.116336 Vib (Bot) 15 0.278504D+00 -0.555168 -1.278321 Vib (V=0) 0.426092D+04 3.629503 8.357240 Vib (V=0) 1 0.567840D+01 0.754226 1.736669 Vib (V=0) 2 0.487649D+01 0.688107 1.584425 Vib (V=0) 3 0.270399D+01 0.432006 0.994730 Vib (V=0) 4 0.219714D+01 0.341859 0.787159 Vib (V=0) 5 0.192678D+01 0.284832 0.655850 Vib (V=0) 6 0.174459D+01 0.241694 0.556521 Vib (V=0) 7 0.152907D+01 0.184429 0.424662 Vib (V=0) 8 0.144426D+01 0.159645 0.367596 Vib (V=0) 9 0.125718D+01 0.099397 0.228869 Vib (V=0) 10 0.122140D+01 0.086859 0.200001 Vib (V=0) 11 0.116227D+01 0.065307 0.150375 Vib (V=0) 12 0.114386D+01 0.058372 0.134406 Vib (V=0) 13 0.110819D+01 0.044613 0.102726 Vib (V=0) 14 0.109770D+01 0.040482 0.093214 Vib (V=0) 15 0.107233D+01 0.030330 0.069836 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957432D+08 7.981108 18.377180 Rotational 0.158906D+07 6.201141 14.278655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030734 0.000000000 0.000090728 2 8 0.000057221 0.000000000 0.000016886 3 6 -0.000172412 0.000000000 -0.000020855 4 6 -0.000036200 0.000000000 0.000013296 5 6 0.000054696 0.000000000 0.000048768 6 6 -0.000323526 0.000000000 -0.000182422 7 6 0.000075645 0.000000000 -0.000018910 8 6 0.000011335 0.000000000 0.000003713 9 6 0.000023081 0.000000000 -0.000024441 10 1 0.000000611 0.000000000 0.000009457 11 1 0.000028512 0.000000000 0.000002302 12 1 0.000018456 0.000000000 0.000012097 13 7 0.000177097 0.000000000 -0.000006524 14 8 0.000045675 0.000000000 0.000015283 15 8 -0.000019459 0.000000000 0.000047806 16 1 0.000004048 0.000000000 -0.000019552 17 8 0.000112990 0.000000000 -0.000015422 18 1 -0.000022645 0.000000000 0.000003285 19 1 -0.000002196 0.000003185 0.000012253 20 1 -0.000002196 -0.000003185 0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323526 RMS 0.000064174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191493 RMS 0.000038955 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 --- 0.00200 0.00269 0.00392 0.01690 0.01791 Eigenvalues --- 0.01812 0.01966 0.02074 0.02095 0.02466 Eigenvalues --- 0.02686 0.02858 0.02880 0.07088 0.08353 Eigenvalues --- 0.08435 0.10729 0.11135 0.11515 0.12301 Eigenvalues --- 0.12331 0.13389 0.17731 0.18633 0.19084 Eigenvalues --- 0.19093 0.19388 0.20569 0.23303 0.23895 Eigenvalues --- 0.25533 0.25758 0.27174 0.29463 0.34471 Eigenvalues --- 0.34855 0.35285 0.35420 0.36025 0.36487 Eigenvalues --- 0.36791 0.38467 0.38665 0.39480 0.41158 Eigenvalues --- 0.44532 0.46711 0.48742 0.49183 0.49933 Eigenvalues --- 0.53534 0.64101 0.86005 0.91021 Angle between quadratic step and forces= 27.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70281 -0.00010 0.00000 -0.00025 -0.00025 2.70255 R2 2.05144 0.00001 0.00000 0.00002 0.00002 2.05146 R3 2.05775 0.00001 0.00000 0.00002 0.00002 2.05778 R4 2.05775 0.00001 0.00000 0.00002 0.00002 2.05778 R5 2.52768 -0.00011 0.00000 -0.00029 -0.00029 2.52739 R6 2.82203 -0.00008 0.00000 -0.00017 -0.00017 2.82187 R7 2.26848 0.00011 0.00000 0.00015 0.00015 2.26863 R8 2.62503 -0.00004 0.00000 -0.00001 -0.00001 2.62502 R9 2.63014 -0.00004 0.00000 -0.00009 -0.00009 2.63006 R10 2.60876 -0.00010 0.00000 -0.00026 -0.00026 2.60850 R11 2.04360 0.00001 0.00000 0.00001 0.00001 2.04361 R12 2.61752 -0.00008 0.00000 -0.00023 -0.00023 2.61729 R13 2.78901 0.00019 0.00000 0.00082 0.00082 2.78984 R14 2.61947 -0.00002 0.00000 -0.00001 -0.00001 2.61946 R15 2.04257 0.00001 0.00000 0.00003 0.00003 2.04260 R16 2.62435 -0.00001 0.00000 0.00001 0.00001 2.62437 R17 2.04436 -0.00002 0.00000 -0.00005 -0.00005 2.04431 R18 2.04403 0.00000 0.00000 -0.00001 -0.00001 2.04403 R19 2.29226 0.00002 0.00000 0.00001 0.00001 2.29227 R20 2.28847 -0.00005 0.00000 -0.00013 -0.00013 2.28834 A1 1.84593 0.00002 0.00000 0.00015 0.00015 1.84608 A2 1.92104 -0.00002 0.00000 -0.00008 -0.00008 1.92096 A3 1.92104 -0.00002 0.00000 -0.00008 -0.00008 1.92096 A4 1.93480 0.00001 0.00000 0.00006 0.00006 1.93486 A5 1.93480 0.00001 0.00000 0.00006 0.00006 1.93486 A6 1.90576 0.00000 0.00000 -0.00010 -0.00010 1.90566 A7 2.00236 -0.00005 0.00000 -0.00004 -0.00004 2.00232 A8 1.96468 -0.00006 0.00000 -0.00008 -0.00008 1.96460 A9 2.15826 0.00009 0.00000 0.00024 0.00024 2.15850 A10 2.16024 -0.00003 0.00000 -0.00016 -0.00016 2.16008 A11 2.04807 -0.00004 0.00000 -0.00014 -0.00014 2.04793 A12 2.13416 0.00001 0.00000 0.00003 0.00003 2.13419 A13 2.10095 0.00003 0.00000 0.00010 0.00010 2.10106 A14 2.06231 -0.00004 0.00000 -0.00029 -0.00029 2.06202 A15 2.10554 0.00001 0.00000 0.00006 0.00006 2.10560 A16 2.11533 0.00003 0.00000 0.00023 0.00023 2.11556 A17 2.14118 0.00006 0.00000 0.00041 0.00041 2.14160 A18 2.07272 -0.00005 0.00000 -0.00026 -0.00026 2.07246 A19 2.06928 -0.00002 0.00000 -0.00015 -0.00015 2.06913 A20 2.06739 -0.00002 0.00000 -0.00018 -0.00018 2.06720 A21 2.08609 0.00001 0.00000 0.00003 0.00003 2.08612 A22 2.12971 0.00002 0.00000 0.00016 0.00016 2.12987 A23 2.09771 -0.00001 0.00000 -0.00003 -0.00003 2.09768 A24 2.09044 0.00000 0.00000 0.00000 0.00000 2.09043 A25 2.09504 0.00001 0.00000 0.00003 0.00003 2.09507 A26 2.09682 -0.00002 0.00000 -0.00001 -0.00001 2.09681 A27 2.08284 0.00001 0.00000 0.00003 0.00003 2.08286 A28 2.10353 0.00001 0.00000 -0.00001 -0.00001 2.10351 A29 2.04769 0.00002 0.00000 -0.00001 -0.00001 2.04769 A30 2.05067 0.00003 0.00000 0.00006 0.00006 2.05074 A31 2.18482 -0.00005 0.00000 -0.00006 -0.00006 2.18476 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05070 0.00001 0.00000 0.00011 0.00011 -1.05059 D3 1.05070 -0.00001 0.00000 -0.00011 -0.00011 1.05059 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-2.121423D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3376 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4934 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.2004 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3891 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3918 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3805 -DE/DX = -0.0001 ! ! R11 R(5,16) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3851 -DE/DX = -0.0001 ! ! R13 R(6,13) 1.4759 -DE/DX = 0.0002 ! ! R14 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0809 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3887 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0818 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R19 R(13,14) 1.213 -DE/DX = 0.0 ! ! R20 R(13,15) 1.211 -DE/DX = -0.0001 ! ! A1 A(2,1,18) 105.7638 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.0676 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.0676 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.8557 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.8557 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.1923 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7266 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.568 -DE/DX = -0.0001 ! ! A9 A(2,3,17) 123.6593 -DE/DX = 0.0001 ! ! A10 A(4,3,17) 123.7727 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.3459 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.2783 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.3758 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.1619 -DE/DX = 0.0 ! ! A15 A(4,5,16) 120.6388 -DE/DX = 0.0 ! ! A16 A(6,5,16) 121.1993 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.6809 -DE/DX = 0.0001 ! ! A18 A(5,6,13) 118.7582 -DE/DX = 0.0 ! ! A19 A(7,6,13) 118.561 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.4525 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.524 -DE/DX = 0.0 ! ! A22 A(8,7,12) 122.0235 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.1899 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.7733 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.0368 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.139 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.3378 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.5231 -DE/DX = 0.0 ! ! A29 A(6,13,14) 117.3242 -DE/DX = 0.0 ! ! A30 A(6,13,15) 117.4948 -DE/DX = 0.0 ! ! A31 A(14,13,15) 125.181 -DE/DX = -0.0001 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.2008 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 60.2008 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(16,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,13,15) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,13,14) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,13,15) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! 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.00753747,0.00563416,-0.04437645,0.07678756,0.09173089\\0.00003073,0., -0.00009073,-0.00005722,0.,-0.00001689,0.00017241,0.,0.00002085,0.0000 3620,0.,-0.00001330,-0.00005470,0.,-0.00004877,0.00032353,0.,0.0001824 2,-0.00007564,0.,0.00001891,-0.00001134,0.,-0.00000371,-0.00002308,0., 0.00002444,-0.00000061,0.,-0.00000946,-0.00002851,0.,-0.00000230,-0.00 001846,0.,-0.00001210,-0.00017710,0.,0.00000652,-0.00004568,0.,-0.0000 1528,0.00001946,0.,-0.00004781,-0.00000405,0.,0.00001955,-0.00011299,0 .,0.00001542,0.00002265,0.,-0.00000329,0.00000220,-0.00000319,-0.00001 225,0.00000220,0.00000319,-0.00001225\\\@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 3 hours 6 minutes 46.8 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:19:36 2017.