Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124357/Gau-3169.inp" -scrdir="/scratch/webmo-13362/124357/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3170. 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; ----------------------------------------- 11. m-nitromethyl benzoate arenium cation ----------------------------------------- Symbolic Z-matrix: Charge = 1 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 H 6 B12 7 A11 8 D10 0 N 6 B13 7 A12 8 D11 0 O 14 B14 6 A13 7 D12 0 O 14 B15 6 A14 7 D13 0 H 5 B16 6 A15 7 D14 0 O 3 B17 4 A16 5 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.45716 B2 1.3254 B3 1.51246 B4 1.36684 B5 1.46102 B6 1.46503 B7 1.36282 B8 1.40965 B9 1.08247 B10 1.08058 B11 1.08145 B12 1.10932 B13 1.61315 B14 1.20025 B15 1.19896 B16 1.08297 B17 1.20055 B18 1.08347 B19 1.08662 B20 1.08663 A1 116.28052 A2 111.33418 A3 117.93947 A4 120.24904 A5 117.91097 A6 119.83735 A7 119.10984 A8 118.04779 A9 119.6813 A10 118.02455 A11 106.26599 A12 113.03895 A13 114.90878 A14 115.09142 A15 119.5044 A16 121.60132 A17 105.18194 A18 109.50783 A19 109.52642 D1 179.83901 D2 -177.80687 D3 -177.15581 D4 -8.61706 D5 8.39121 D6 5.00404 D7 177.14881 D8 178.56838 D9 -173.17759 D10 -110.03012 D11 143.27544 D12 22.14057 D13 -159.8744 D14 173.14228 D15 2.26791 D16 179.83569 D17 -60.54308 D18 60.19121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4572 estimate D2E/DX2 ! ! R2 R(1,19) 1.0835 estimate D2E/DX2 ! ! R3 R(1,20) 1.0866 estimate D2E/DX2 ! ! R4 R(1,21) 1.0866 estimate D2E/DX2 ! ! R5 R(2,3) 1.3254 estimate D2E/DX2 ! ! R6 R(3,4) 1.5125 estimate D2E/DX2 ! ! R7 R(3,18) 1.2005 estimate D2E/DX2 ! ! R8 R(4,5) 1.3668 estimate D2E/DX2 ! ! R9 R(4,9) 1.4097 estimate D2E/DX2 ! ! R10 R(5,6) 1.461 estimate D2E/DX2 ! ! R11 R(5,17) 1.083 estimate D2E/DX2 ! ! R12 R(6,7) 1.465 estimate D2E/DX2 ! ! R13 R(6,13) 1.1093 estimate D2E/DX2 ! ! R14 R(6,14) 1.6132 estimate D2E/DX2 ! ! R15 R(7,8) 1.3628 estimate D2E/DX2 ! ! R16 R(7,12) 1.0814 estimate D2E/DX2 ! ! R17 R(8,9) 1.4085 estimate D2E/DX2 ! ! R18 R(8,11) 1.0806 estimate D2E/DX2 ! ! R19 R(9,10) 1.0825 estimate D2E/DX2 ! ! R20 R(14,15) 1.2003 estimate D2E/DX2 ! ! R21 R(14,16) 1.199 estimate D2E/DX2 ! ! A1 A(2,1,19) 105.1819 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.5078 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.5264 estimate D2E/DX2 ! ! A4 A(19,1,20) 111.234 estimate D2E/DX2 ! ! A5 A(19,1,21) 111.2457 estimate D2E/DX2 ! ! A6 A(20,1,21) 110.0232 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2805 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.3342 estimate D2E/DX2 ! ! A9 A(2,3,18) 127.0644 estimate D2E/DX2 ! ! A10 A(4,3,18) 121.6013 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.9395 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.9133 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.1098 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.249 estimate D2E/DX2 ! ! A15 A(4,5,17) 120.2231 estimate D2E/DX2 ! ! A16 A(6,5,17) 119.5044 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.911 estimate D2E/DX2 ! ! A18 A(5,6,13) 105.8213 estimate D2E/DX2 ! ! A19 A(5,6,14) 112.9954 estimate D2E/DX2 ! ! A20 A(7,6,13) 106.266 estimate D2E/DX2 ! ! A21 A(7,6,14) 113.039 estimate D2E/DX2 ! ! A22 A(13,6,14) 98.2884 estimate D2E/DX2 ! ! A23 A(6,7,8) 119.8373 estimate D2E/DX2 ! ! A24 A(6,7,12) 118.0246 estimate D2E/DX2 ! ! A25 A(8,7,12) 122.1187 estimate D2E/DX2 ! ! A26 A(7,8,9) 119.6598 estimate D2E/DX2 ! ! A27 A(7,8,11) 120.6205 estimate D2E/DX2 ! ! A28 A(9,8,11) 119.6813 estimate D2E/DX2 ! ! A29 A(4,9,8) 122.6642 estimate D2E/DX2 ! ! A30 A(4,9,10) 118.0478 estimate D2E/DX2 ! ! A31 A(8,9,10) 119.2624 estimate D2E/DX2 ! ! A32 A(6,14,15) 114.9088 estimate D2E/DX2 ! ! A33 A(6,14,16) 115.0914 estimate D2E/DX2 ! ! A34 A(15,14,16) 129.9618 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 179.8357 estimate D2E/DX2 ! ! D2 D(20,1,2,3) -60.5431 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 60.1912 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.839 estimate D2E/DX2 ! ! D5 D(1,2,3,18) -0.2408 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -177.8069 estimate D2E/DX2 ! ! D7 D(2,3,4,9) -0.0547 estimate D2E/DX2 ! ! D8 D(18,3,4,5) 2.2679 estimate D2E/DX2 ! ! D9 D(18,3,4,9) -179.98 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -177.1558 estimate D2E/DX2 ! ! D11 D(3,4,5,17) 1.0721 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 5.004 estimate D2E/DX2 ! ! D13 D(9,4,5,17) -176.768 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -178.7196 estimate D2E/DX2 ! ! D15 D(3,4,9,10) -0.5782 estimate D2E/DX2 ! ! D16 D(5,4,9,8) -0.9926 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 177.1488 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -8.6171 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 110.0394 estimate D2E/DX2 ! ! D20 D(4,5,6,14) -143.5198 estimate D2E/DX2 ! ! D21 D(17,5,6,7) 173.1423 estimate D2E/DX2 ! ! D22 D(17,5,6,13) -68.2013 estimate D2E/DX2 ! ! D23 D(17,5,6,14) 38.2395 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 8.3912 estimate D2E/DX2 ! ! D25 D(5,6,7,12) -173.1776 estimate D2E/DX2 ! ! D26 D(13,6,7,8) -110.0301 estimate D2E/DX2 ! ! D27 D(13,6,7,12) 68.4011 estimate D2E/DX2 ! ! D28 D(14,6,7,8) 143.2754 estimate D2E/DX2 ! ! D29 D(14,6,7,12) -38.2934 estimate D2E/DX2 ! ! D30 D(5,6,14,15) 159.2842 estimate D2E/DX2 ! ! D31 D(5,6,14,16) -22.7308 estimate D2E/DX2 ! ! D32 D(7,6,14,15) 22.1406 estimate D2E/DX2 ! ! D33 D(7,6,14,16) -159.8744 estimate D2E/DX2 ! ! D34 D(13,6,14,15) -89.5467 estimate D2E/DX2 ! ! D35 D(13,6,14,16) 88.4383 estimate D2E/DX2 ! ! D36 D(6,7,8,9) -4.6074 estimate D2E/DX2 ! ! D37 D(6,7,8,11) 177.6526 estimate D2E/DX2 ! ! D38 D(12,7,8,9) 177.0277 estimate D2E/DX2 ! ! D39 D(12,7,8,11) -0.7123 estimate D2E/DX2 ! ! D40 D(7,8,9,4) 0.8069 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -177.3129 estimate D2E/DX2 ! ! D42 D(11,8,9,4) 178.5684 estimate D2E/DX2 ! ! D43 D(11,8,9,10) 0.4486 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. 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 1.457164 3 6 0 1.188407 0.000000 2.044008 4 6 0 1.058001 0.003959 3.550832 5 6 0 2.204985 0.050610 4.292785 6 6 0 2.140888 -0.005934 5.751299 7 6 0 0.822274 0.081514 6.383696 8 6 0 -0.302443 0.038472 5.615301 9 6 0 -0.187025 0.008304 4.211898 10 1 0 -1.084547 0.018441 3.606834 11 1 0 -1.281801 0.063930 6.071214 12 1 0 0.779600 0.153238 7.461918 13 1 0 2.556183 -0.994930 6.034172 14 7 0 3.247367 0.924312 6.467260 15 8 0 3.001188 1.218413 7.604584 16 8 0 4.205565 1.183735 5.794912 17 1 0 3.169489 0.100878 3.802852 18 8 0 2.261359 -0.004026 1.505430 19 1 0 -1.045649 -0.002999 -0.283744 20 1 0 0.503690 0.891833 -0.362861 21 1 0 0.509106 -0.888633 -0.363198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457164 0.000000 3 C 2.364378 1.325405 0.000000 4 C 3.705103 2.345811 1.512461 0.000000 5 C 4.826233 3.592390 2.468398 1.366836 0.000000 6 C 6.136846 4.798232 3.827696 2.452508 1.461016 7 C 6.436952 4.995348 4.355868 2.843713 2.506941 8 C 5.623572 4.169300 3.870174 2.472657 2.834853 9 C 4.216056 2.761088 2.567416 1.409651 2.393751 10 H 3.766408 2.407834 2.758457 2.143329 3.360444 11 H 6.205380 4.789213 4.724870 3.439563 3.914161 12 H 7.504097 6.057089 5.435471 3.923822 3.476443 13 H 6.628362 5.336006 4.333832 3.067459 2.061291 14 N 7.295560 6.041590 4.965765 3.761107 2.564811 15 O 8.265673 6.948556 5.974170 4.656584 3.600794 16 O 7.257342 6.156628 4.957192 4.041649 2.746394 17 H 4.951517 3.944375 2.651112 2.128682 1.082972 18 O 2.716630 2.261878 1.200545 2.373142 2.788461 19 H 1.083468 2.030800 3.226368 4.373713 5.613743 20 H 1.086618 2.088434 2.656543 4.051243 5.027633 21 H 1.086632 2.088677 2.654385 4.051868 5.043447 6 7 8 9 10 6 C 0.000000 7 C 1.465030 0.000000 8 C 2.447516 1.362818 0.000000 9 C 2.790902 2.395987 1.408465 0.000000 10 H 3.873339 3.369112 2.155465 1.082475 0.000000 11 H 3.438317 2.127225 1.080577 2.158399 2.472680 12 H 2.191953 1.081447 2.143357 3.393818 4.284260 13 H 1.109324 2.070589 3.068406 3.442724 4.491526 14 N 1.613150 2.568728 3.756554 4.209605 5.269547 15 O 2.381975 2.744225 4.032801 4.810341 5.840819 16 O 2.383297 3.606689 4.654678 4.814812 5.842164 17 H 2.205873 3.488631 3.917037 3.382613 4.259348 18 O 4.247578 5.086823 4.844165 3.649617 3.951138 19 H 6.824644 6.924669 5.945823 4.576916 3.890831 20 H 6.392914 6.802510 6.092331 4.710215 4.363918 21 H 6.389752 6.823477 6.104145 4.713872 4.373061 11 12 13 14 15 11 H 0.000000 12 H 2.488253 0.000000 13 H 3.981542 2.552057 0.000000 14 N 4.627145 2.770158 2.085375 0.000000 15 O 4.693404 2.467875 2.750111 1.200253 0.000000 16 O 5.607271 3.946906 2.743043 1.198955 2.174083 17 H 4.996079 4.370706 2.560415 2.789834 3.966154 18 O 5.779705 6.140040 4.645246 5.143324 6.264294 19 H 6.359696 7.959348 7.339835 8.053940 8.949550 20 H 6.728352 7.864401 6.978153 7.360663 8.356095 21 H 6.746582 7.898803 6.717749 7.578917 8.610206 16 17 18 19 20 16 O 0.000000 17 H 2.492857 0.000000 18 O 4.856992 2.472621 0.000000 19 H 8.119954 5.871835 3.759980 0.000000 20 H 7.190775 5.008518 2.717071 1.790932 0.000000 21 H 7.475349 5.041105 2.710109 1.791068 1.780474 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402458 -0.227925 -0.278094 2 8 0 -3.067920 0.350463 -0.189770 3 6 0 -2.079884 -0.491608 0.077437 4 6 0 -0.748784 0.223838 0.139478 5 6 0 0.371769 -0.526451 0.362343 6 6 0 1.675767 0.119248 0.493609 7 6 0 1.766563 1.549450 0.189319 8 6 0 0.630712 2.268541 -0.034342 9 6 0 -0.614818 1.611779 -0.067378 10 1 0 -1.507913 2.181914 -0.288916 11 1 0 0.680307 3.331450 -0.222519 12 1 0 2.747350 2.004873 0.176143 13 1 0 1.961550 0.009679 1.559875 14 7 0 2.873966 -0.742144 -0.157986 15 8 0 3.861122 -0.113762 -0.424942 16 8 0 2.655788 -1.916128 -0.265936 17 1 0 0.295396 -1.601205 0.471432 18 8 0 -2.166869 -1.675326 0.257866 19 1 0 -5.059171 0.605786 -0.496168 20 1 0 -4.425915 -0.966287 -1.074969 21 1 0 -4.659541 -0.694405 0.669046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7797473 0.4341236 0.3573245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.7113884295 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.21D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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) = -664.821576414 A.U. after 17 cycles NFock= 17 Conv=0.43D-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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.85129 -19.85090 -19.82981 -19.77542 -15.19186 Alpha occ. eigenvalues -- -10.84305 -10.82155 -10.81230 -10.80293 -10.80213 Alpha occ. eigenvalues -- -10.77632 -10.76882 -10.72235 -1.55983 -1.39623 Alpha occ. eigenvalues -- -1.38366 -1.30592 -1.20843 -1.10987 -1.09217 Alpha occ. eigenvalues -- -0.98678 -0.97793 -0.91452 -0.90141 -0.85020 Alpha occ. eigenvalues -- -0.82731 -0.80784 -0.79936 -0.78710 -0.76943 Alpha occ. eigenvalues -- -0.75545 -0.73941 -0.72299 -0.71117 -0.70835 Alpha occ. eigenvalues -- -0.66461 -0.65243 -0.63258 -0.62666 -0.60573 Alpha occ. eigenvalues -- -0.58057 -0.57267 -0.56471 -0.55342 -0.53817 Alpha occ. eigenvalues -- -0.52833 -0.52304 Alpha virt. eigenvalues -- -0.31153 -0.20861 -0.18916 -0.13479 -0.12995 Alpha virt. eigenvalues -- -0.10672 -0.09974 -0.09266 -0.08170 -0.07602 Alpha virt. eigenvalues -- -0.07353 -0.06267 -0.05713 -0.05318 -0.04845 Alpha virt. eigenvalues -- -0.03871 -0.03358 -0.02516 -0.01786 -0.01260 Alpha virt. eigenvalues -- -0.00597 -0.00393 -0.00131 0.00833 0.01266 Alpha virt. eigenvalues -- 0.01485 0.02729 0.02825 0.03568 0.04038 Alpha virt. eigenvalues -- 0.04820 0.05211 0.05425 0.05965 0.06363 Alpha virt. eigenvalues -- 0.06590 0.06921 0.07675 0.07860 0.08561 Alpha virt. eigenvalues -- 0.09222 0.09595 0.10027 0.10448 0.11022 Alpha virt. eigenvalues -- 0.11931 0.12165 0.12817 0.13641 0.14086 Alpha virt. eigenvalues -- 0.14797 0.15297 0.15999 0.16307 0.16646 Alpha virt. eigenvalues -- 0.17481 0.17522 0.18842 0.19338 0.20006 Alpha virt. eigenvalues -- 0.20918 0.21329 0.22047 0.22633 0.23294 Alpha virt. eigenvalues -- 0.24246 0.24545 0.26165 0.26286 0.27672 Alpha virt. eigenvalues -- 0.28353 0.29276 0.30801 0.32488 0.32860 Alpha virt. eigenvalues -- 0.33304 0.34104 0.35071 0.35453 0.35996 Alpha virt. eigenvalues -- 0.37178 0.37921 0.39354 0.40340 0.40721 Alpha virt. eigenvalues -- 0.42181 0.42902 0.43382 0.44375 0.45596 Alpha virt. eigenvalues -- 0.45906 0.46149 0.47334 0.48910 0.49214 Alpha virt. eigenvalues -- 0.50938 0.51591 0.51913 0.52880 0.53362 Alpha virt. eigenvalues -- 0.53852 0.55032 0.55347 0.56240 0.56748 Alpha virt. eigenvalues -- 0.58432 0.59773 0.60997 0.62525 0.63606 Alpha virt. eigenvalues -- 0.64103 0.65265 0.66146 0.66739 0.67469 Alpha virt. eigenvalues -- 0.70106 0.71440 0.71690 0.72951 0.74742 Alpha virt. eigenvalues -- 0.76191 0.76718 0.77580 0.79405 0.80353 Alpha virt. eigenvalues -- 0.82098 0.84762 0.86078 0.86957 0.90179 Alpha virt. eigenvalues -- 0.90975 0.92589 0.92892 0.94364 0.96188 Alpha virt. eigenvalues -- 0.97219 0.97997 0.98778 1.00002 1.00884 Alpha virt. eigenvalues -- 1.02090 1.02999 1.03279 1.04000 1.04741 Alpha virt. eigenvalues -- 1.05844 1.06143 1.07575 1.08450 1.09337 Alpha virt. eigenvalues -- 1.11557 1.12020 1.14165 1.14972 1.15166 Alpha virt. eigenvalues -- 1.16285 1.17238 1.17711 1.19494 1.19568 Alpha virt. eigenvalues -- 1.20789 1.24117 1.25747 1.28086 1.31035 Alpha virt. eigenvalues -- 1.31565 1.33991 1.36281 1.36777 1.37094 Alpha virt. eigenvalues -- 1.39075 1.41834 1.45291 1.45470 1.47369 Alpha virt. eigenvalues -- 1.47616 1.49312 1.51296 1.51766 1.52732 Alpha virt. eigenvalues -- 1.54957 1.56960 1.58905 1.61103 1.61693 Alpha virt. eigenvalues -- 1.62787 1.67028 1.68528 1.69770 1.72037 Alpha virt. eigenvalues -- 1.73081 1.76656 1.77810 1.79319 1.79732 Alpha virt. eigenvalues -- 1.80770 1.86261 1.88216 1.90414 1.91136 Alpha virt. eigenvalues -- 1.96759 1.99763 2.03254 2.06516 2.07342 Alpha virt. eigenvalues -- 2.08353 2.12606 2.13223 2.16400 2.18861 Alpha virt. eigenvalues -- 2.19104 2.21753 2.24423 2.27604 2.28988 Alpha virt. eigenvalues -- 2.37106 2.39487 2.40405 2.41235 2.43870 Alpha virt. eigenvalues -- 2.45128 2.48469 2.49743 2.52674 2.54826 Alpha virt. eigenvalues -- 2.55457 2.58240 2.59839 2.60456 2.61128 Alpha virt. eigenvalues -- 2.62411 2.66408 2.67451 2.67954 2.71097 Alpha virt. eigenvalues -- 2.72238 2.81423 2.82969 2.85076 2.88033 Alpha virt. eigenvalues -- 2.89927 2.90311 2.95326 2.98230 2.99637 Alpha virt. eigenvalues -- 3.01961 3.02960 3.04338 3.05759 3.09708 Alpha virt. eigenvalues -- 3.11086 3.12834 3.16359 3.17836 3.20491 Alpha virt. eigenvalues -- 3.22389 3.23649 3.25786 3.26755 3.27818 Alpha virt. eigenvalues -- 3.28440 3.31241 3.32171 3.33898 3.35093 Alpha virt. eigenvalues -- 3.35566 3.38447 3.40145 3.41110 3.42231 Alpha virt. eigenvalues -- 3.43993 3.45854 3.49047 3.49579 3.52737 Alpha virt. eigenvalues -- 3.55266 3.55940 3.59433 3.60808 3.62769 Alpha virt. eigenvalues -- 3.64358 3.66484 3.70808 3.72368 3.72855 Alpha virt. eigenvalues -- 3.76419 3.83443 3.84161 3.86242 3.90293 Alpha virt. eigenvalues -- 3.94467 3.99816 4.08429 4.10289 4.15149 Alpha virt. eigenvalues -- 4.30611 4.33856 4.34166 4.41124 4.55629 Alpha virt. eigenvalues -- 4.60245 4.66571 4.67822 4.79585 4.86306 Alpha virt. eigenvalues -- 4.96282 4.96919 4.98160 4.98962 4.99206 Alpha virt. eigenvalues -- 5.02861 5.19755 5.27156 5.28824 5.39866 Alpha virt. eigenvalues -- 5.78341 5.87866 6.06700 6.24826 6.56480 Alpha virt. eigenvalues -- 6.61084 6.62763 6.64369 6.65506 6.74183 Alpha virt. eigenvalues -- 6.76517 6.77531 6.79718 6.84996 6.85139 Alpha virt. eigenvalues -- 6.89497 6.96044 6.98360 7.07122 7.07918 Alpha virt. eigenvalues -- 7.08839 7.12767 7.26919 7.35252 23.59622 Alpha virt. eigenvalues -- 23.78353 23.83447 23.86219 23.92074 23.94862 Alpha virt. eigenvalues -- 24.06947 24.16887 35.44327 49.87465 49.94730 Alpha virt. eigenvalues -- 49.95265 50.02274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049932 0.149935 0.129432 -0.269032 0.034148 -0.036775 2 O 0.149935 8.294303 0.070459 -0.060857 -0.129315 0.012636 3 C 0.129432 0.070459 8.727694 -3.612312 3.054202 -2.736508 4 C -0.269032 -0.060857 -3.612312 11.637561 -4.583170 2.162980 5 C 0.034148 -0.129315 3.054202 -4.583170 20.024591 -9.120353 6 C -0.036775 0.012636 -2.736508 2.162980 -9.120353 17.189758 7 C 0.010962 -0.000564 0.655574 -0.514992 -0.092651 -2.207345 8 C -0.010213 0.085338 -0.520307 0.229048 -0.134869 1.170649 9 C -0.046206 0.060787 -0.628653 0.808297 -4.079518 0.467823 10 H 0.000829 0.006712 0.014268 -0.030838 -0.019338 0.010490 11 H 0.000059 0.000011 0.003024 0.011868 -0.001945 0.005532 12 H -0.000003 0.000000 0.001450 0.000934 0.009669 -0.001858 13 H 0.000031 0.000014 0.004663 -0.055615 0.069802 0.346582 14 N 0.000592 -0.000050 0.077383 -0.211313 0.572236 -0.647248 15 O -0.000106 -0.000022 -0.017995 0.002856 -0.229337 0.040160 16 O 0.000126 0.000059 0.023669 0.136805 0.187748 -0.323857 17 H 0.000744 0.001072 -0.006000 -0.008053 0.334709 0.032036 18 O -0.010873 -0.078548 0.324704 -0.106134 0.054881 0.091566 19 H 0.395114 -0.045756 -0.003177 0.036381 0.004584 0.000886 20 H 0.424119 -0.035980 0.005689 -0.006498 -0.006367 -0.001109 21 H 0.421451 -0.037116 0.014549 -0.009366 -0.004449 -0.000950 7 8 9 10 11 12 1 C 0.010962 -0.010213 -0.046206 0.000829 0.000059 -0.000003 2 O -0.000564 0.085338 0.060787 0.006712 0.000011 0.000000 3 C 0.655574 -0.520307 -0.628653 0.014268 0.003024 0.001450 4 C -0.514992 0.229048 0.808297 -0.030838 0.011868 0.000934 5 C -0.092651 -0.134869 -4.079518 -0.019338 -0.001945 0.009669 6 C -2.207345 1.170649 0.467823 0.010490 0.005532 -0.001858 7 C 8.103231 -0.825116 0.197671 -0.004788 -0.021080 0.382967 8 C -0.825116 8.269842 -2.300048 -0.005085 0.379793 -0.023158 9 C 0.197671 -2.300048 11.362549 0.382310 -0.020995 -0.010205 10 H -0.004788 -0.005085 0.382310 0.418959 -0.002540 -0.000100 11 H -0.021080 0.379793 -0.020995 -0.002540 0.457127 -0.002968 12 H 0.382967 -0.023158 -0.010205 -0.000100 -0.002968 0.417885 13 H -0.025382 -0.018002 -0.000033 0.000022 -0.000190 -0.000709 14 N 0.260183 -0.141510 0.011751 -0.000031 0.000108 -0.006096 15 O 0.012791 0.162797 0.010559 0.000003 0.000035 0.001552 16 O -0.038078 -0.023796 0.010756 -0.000003 0.000006 -0.000136 17 H 0.005067 -0.004709 -0.002782 -0.000043 0.000028 -0.000071 18 O -0.015796 0.036399 -0.082195 0.000299 -0.000015 0.000003 19 H -0.000389 0.001312 -0.013522 0.000000 0.000000 0.000000 20 H 0.000319 -0.001096 0.007273 -0.000023 0.000000 0.000000 21 H 0.000364 -0.001587 0.003054 -0.000034 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000031 0.000592 -0.000106 0.000126 0.000744 -0.010873 2 O 0.000014 -0.000050 -0.000022 0.000059 0.001072 -0.078548 3 C 0.004663 0.077383 -0.017995 0.023669 -0.006000 0.324704 4 C -0.055615 -0.211313 0.002856 0.136805 -0.008053 -0.106134 5 C 0.069802 0.572236 -0.229337 0.187748 0.334709 0.054881 6 C 0.346582 -0.647248 0.040160 -0.323857 0.032036 0.091566 7 C -0.025382 0.260183 0.012791 -0.038078 0.005067 -0.015796 8 C -0.018002 -0.141510 0.162797 -0.023796 -0.004709 0.036399 9 C -0.000033 0.011751 0.010559 0.010756 -0.002782 -0.082195 10 H 0.000022 -0.000031 0.000003 -0.000003 -0.000043 0.000299 11 H -0.000190 0.000108 0.000035 0.000006 0.000028 -0.000015 12 H -0.000709 -0.006096 0.001552 -0.000136 -0.000071 0.000003 13 H 0.391553 -0.001777 -0.007455 -0.005962 -0.001053 -0.000073 14 N -0.001777 5.968468 0.437488 0.454891 -0.004442 -0.000023 15 O -0.007455 0.437488 7.727047 -0.048406 -0.000362 0.000028 16 O -0.005962 0.454891 -0.048406 7.723742 0.002543 -0.000535 17 H -0.001053 -0.004442 -0.000362 0.002543 0.383057 0.011158 18 O -0.000073 -0.000023 0.000028 -0.000535 0.011158 8.182226 19 H 0.000000 -0.000001 0.000000 0.000000 -0.000003 0.003245 20 H 0.000000 -0.000003 0.000000 0.000000 0.000010 -0.006394 21 H 0.000000 0.000002 0.000000 0.000000 0.000005 -0.005909 19 20 21 1 C 0.395114 0.424119 0.421451 2 O -0.045756 -0.035980 -0.037116 3 C -0.003177 0.005689 0.014549 4 C 0.036381 -0.006498 -0.009366 5 C 0.004584 -0.006367 -0.004449 6 C 0.000886 -0.001109 -0.000950 7 C -0.000389 0.000319 0.000364 8 C 0.001312 -0.001096 -0.001587 9 C -0.013522 0.007273 0.003054 10 H 0.000000 -0.000023 -0.000034 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 N -0.000001 -0.000003 0.000002 15 O 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 H -0.000003 0.000010 0.000005 18 O 0.003245 -0.006394 -0.005909 19 H 0.474081 -0.019014 -0.019045 20 H -0.019014 0.470583 -0.025441 21 H -0.019045 -0.025441 0.471083 Mulliken charges: 1 1 C -0.244268 2 O -0.293118 3 C 0.418194 4 C 0.441452 5 C 0.054739 6 C -0.455095 7 C 0.117053 8 C -0.325682 9 C -0.138672 10 H 0.228933 11 H 0.192142 12 H 0.230844 13 H 0.303586 14 N 0.229393 15 O -0.091632 16 O -0.099572 17 H 0.257089 18 O -0.398016 19 H 0.185305 20 H 0.193932 21 H 0.193389 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328359 2 O -0.293118 3 C 0.418194 4 C 0.441452 5 C 0.311829 6 C -0.151509 7 C 0.347898 8 C -0.133540 9 C 0.090261 14 N 0.229393 15 O -0.091632 16 O -0.099572 18 O -0.398016 Electronic spatial extent (au): = 2882.2168 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0228 Y= 6.1762 Z= 1.4481 Tot= 6.4256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9806 YY= -61.7185 ZZ= -68.5639 XY= 2.9454 XZ= 7.4013 YZ= -0.9822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4404 YY= -3.2975 ZZ= -10.1429 XY= 2.9454 XZ= 7.4013 YZ= -0.9822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.5878 YYY= 39.8092 ZZZ= 1.2106 XYY= 12.3221 XXY= 13.7943 XXZ= 3.9488 XZZ= 4.9921 YZZ= -7.0100 YYZ= -4.2297 XYZ= -2.6865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2206.1674 YYYY= -607.0043 ZZZZ= -103.9990 XXXY= 43.7419 XXXZ= 76.5445 YYYX= 1.7607 YYYZ= -11.9142 ZZZX= 2.5751 ZZZY= 0.3129 XXYY= -559.7107 XXZZ= -445.6542 YYZZ= -139.0683 XXYZ= -0.6292 YYXZ= 8.5243 ZZXY= -3.0461 N-N= 7.677113884295D+02 E-N=-3.074433079196D+03 KE= 6.624488274887D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001580966 -0.000148168 0.005359278 2 8 0.004090928 0.000102576 -0.001102547 3 6 0.003358623 0.000026634 -0.008780267 4 6 0.003218882 -0.001024935 0.002043617 5 6 -0.003648896 0.001149470 -0.001567977 6 6 0.008522745 0.009933839 0.005756134 7 6 -0.001296928 0.001226069 -0.003338993 8 6 0.002223271 -0.000830339 0.002181755 9 6 0.003814133 0.000216578 0.000690809 10 1 -0.001728902 0.000143643 -0.001597297 11 1 -0.000769317 0.000045582 0.000434433 12 1 0.000175872 0.000325693 0.002249815 13 1 -0.000441765 -0.002725772 -0.000372791 14 7 -0.004574101 -0.003301016 -0.003045338 15 8 0.001863633 -0.002945839 -0.010639257 16 8 -0.009137149 -0.002653575 0.005934803 17 1 0.002535131 0.000352730 -0.001254884 18 8 -0.010367599 0.000022868 0.005344609 19 1 -0.000516384 0.000051583 0.000294173 20 1 0.000556782 0.000778026 0.000696730 21 1 0.000540073 -0.000745645 0.000713194 ------------------------------------------------------------------- Cartesian Forces: Max 0.010639257 RMS 0.003723154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016698832 RMS 0.003099791 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00238 0.00601 0.00936 0.01353 Eigenvalues --- 0.01355 0.01653 0.01745 0.01820 0.01970 Eigenvalues --- 0.02110 0.02176 0.02313 0.02679 0.03786 Eigenvalues --- 0.06722 0.07086 0.10247 0.10647 0.15985 Eigenvalues --- 0.15990 0.15993 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.19197 0.20901 0.21974 0.22909 Eigenvalues --- 0.23449 0.24980 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31104 0.32672 0.34721 Eigenvalues --- 0.35205 0.35206 0.35579 0.35638 0.35697 Eigenvalues --- 0.35820 0.35925 0.36025 0.37322 0.42360 Eigenvalues --- 0.43334 0.49047 0.52031 0.60604 1.04549 Eigenvalues --- 1.04696 1.05350 RFO step: Lambda=-2.44318267D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02716182 RMS(Int)= 0.00016451 Iteration 2 RMS(Cart)= 0.00025481 RMS(Int)= 0.00002906 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75364 -0.00706 0.00000 -0.01878 -0.01878 2.73486 R2 2.04746 0.00042 0.00000 0.00116 0.00116 2.04862 R3 2.05341 0.00067 0.00000 0.00189 0.00189 2.05530 R4 2.05344 0.00063 0.00000 0.00177 0.00177 2.05520 R5 2.50465 -0.00827 0.00000 -0.01359 -0.01359 2.49106 R6 2.85814 -0.00257 0.00000 -0.00819 -0.00819 2.84994 R7 2.26870 -0.01166 0.00000 -0.01113 -0.01113 2.25758 R8 2.58295 -0.00507 0.00000 -0.00993 -0.00993 2.57302 R9 2.66385 -0.00103 0.00000 -0.00233 -0.00232 2.66154 R10 2.76092 -0.00115 0.00000 -0.00327 -0.00329 2.75764 R11 2.04652 0.00284 0.00000 0.00792 0.00792 2.05444 R12 2.76851 -0.00083 0.00000 -0.00224 -0.00225 2.76626 R13 2.09632 0.00217 0.00000 0.00659 0.00659 2.10291 R14 3.04841 -0.01670 0.00000 -0.07212 -0.07212 2.97629 R15 2.57535 -0.00335 0.00000 -0.00623 -0.00623 2.56912 R16 2.04364 0.00226 0.00000 0.00626 0.00626 2.04990 R17 2.66161 0.00055 0.00000 0.00137 0.00138 2.66299 R18 2.04199 0.00088 0.00000 0.00244 0.00244 2.04443 R19 2.04558 0.00233 0.00000 0.00648 0.00648 2.05206 R20 2.26815 -0.01118 0.00000 -0.01065 -0.01065 2.25750 R21 2.26570 -0.01121 0.00000 -0.01062 -0.01062 2.25508 A1 1.83577 -0.00010 0.00000 -0.00009 -0.00009 1.83568 A2 1.91127 -0.00124 0.00000 -0.00797 -0.00799 1.90328 A3 1.91160 -0.00121 0.00000 -0.00771 -0.00773 1.90387 A4 1.94140 0.00076 0.00000 0.00512 0.00511 1.94651 A5 1.94160 0.00081 0.00000 0.00564 0.00563 1.94723 A6 1.92027 0.00086 0.00000 0.00426 0.00422 1.92449 A7 2.02948 -0.00729 0.00000 -0.02887 -0.02887 2.00060 A8 1.94315 0.00069 0.00000 0.00275 0.00275 1.94589 A9 2.21769 -0.00020 0.00000 -0.00079 -0.00079 2.21690 A10 2.12234 -0.00049 0.00000 -0.00195 -0.00195 2.12039 A11 2.05843 -0.00035 0.00000 -0.00124 -0.00124 2.05719 A12 2.14524 -0.00058 0.00000 -0.00216 -0.00216 2.14308 A13 2.07886 0.00093 0.00000 0.00314 0.00311 2.08197 A14 2.09874 -0.00192 0.00000 -0.00949 -0.00955 2.08919 A15 2.09829 0.00099 0.00000 0.00476 0.00476 2.10305 A16 2.08575 0.00093 0.00000 0.00443 0.00443 2.09018 A17 2.05793 0.00223 0.00000 0.00817 0.00809 2.06602 A18 1.84693 -0.00064 0.00000 -0.00344 -0.00338 1.84355 A19 1.97214 -0.00123 0.00000 -0.00693 -0.00693 1.96521 A20 1.85469 -0.00057 0.00000 -0.00220 -0.00216 1.85253 A21 1.97290 -0.00122 0.00000 -0.00698 -0.00694 1.96596 A22 1.71546 0.00137 0.00000 0.01306 0.01306 1.72851 A23 2.09156 -0.00075 0.00000 -0.00316 -0.00323 2.08833 A24 2.05992 0.00012 0.00000 -0.00016 -0.00015 2.05977 A25 2.13137 0.00063 0.00000 0.00301 0.00301 2.13438 A26 2.08846 -0.00138 0.00000 -0.00578 -0.00580 2.08266 A27 2.10523 0.00063 0.00000 0.00240 0.00240 2.10763 A28 2.08883 0.00076 0.00000 0.00319 0.00320 2.09203 A29 2.14089 0.00082 0.00000 0.00380 0.00379 2.14468 A30 2.06032 -0.00078 0.00000 -0.00421 -0.00421 2.05611 A31 2.08152 -0.00004 0.00000 0.00032 0.00032 2.08184 A32 2.00554 -0.00040 0.00000 -0.00146 -0.00147 2.00406 A33 2.00872 -0.00031 0.00000 -0.00110 -0.00112 2.00761 A34 2.26826 0.00070 0.00000 0.00290 0.00289 2.27115 D1 3.13872 0.00005 0.00000 0.00240 0.00240 3.14112 D2 -1.05668 0.00025 0.00000 0.00429 0.00427 -1.05241 D3 1.05053 -0.00023 0.00000 -0.00024 -0.00022 1.05032 D4 3.13878 0.00005 0.00000 0.00145 0.00145 3.14023 D5 -0.00420 0.00007 0.00000 0.00266 0.00266 -0.00154 D6 -3.10332 0.00013 0.00000 0.01026 0.01025 -3.09307 D7 -0.00096 -0.00001 0.00000 0.00259 0.00260 0.00164 D8 0.03958 0.00011 0.00000 0.00912 0.00911 0.04870 D9 -3.14124 -0.00003 0.00000 0.00145 0.00146 -3.13978 D10 -3.09195 0.00010 0.00000 0.00600 0.00594 -3.08601 D11 0.01871 -0.00009 0.00000 -0.00535 -0.00538 0.01334 D12 0.08734 0.00027 0.00000 0.01349 0.01344 0.10077 D13 -3.08518 0.00007 0.00000 0.00214 0.00212 -3.08306 D14 -3.11925 0.00006 0.00000 0.00565 0.00559 -3.11366 D15 -0.01009 0.00003 0.00000 0.00218 0.00218 -0.00792 D16 -0.01732 -0.00010 0.00000 -0.00220 -0.00226 -0.01959 D17 3.09183 -0.00013 0.00000 -0.00567 -0.00568 3.08615 D18 -0.15040 -0.00068 0.00000 -0.02509 -0.02509 -0.17548 D19 1.92055 -0.00053 0.00000 -0.02552 -0.02550 1.89505 D20 -2.50489 0.00021 0.00000 -0.01503 -0.01499 -2.51988 D21 3.02190 -0.00048 0.00000 -0.01382 -0.01386 3.00804 D22 -1.19034 -0.00034 0.00000 -0.01426 -0.01427 -1.20461 D23 0.66740 0.00041 0.00000 -0.00377 -0.00376 0.66364 D24 0.14645 0.00074 0.00000 0.02529 0.02535 0.17180 D25 -3.02252 0.00049 0.00000 0.01306 0.01314 -3.00938 D26 -1.92039 0.00063 0.00000 0.02635 0.02636 -1.89403 D27 1.19382 0.00037 0.00000 0.01412 0.01416 1.20798 D28 2.50063 -0.00015 0.00000 0.01525 0.01526 2.51588 D29 -0.66835 -0.00040 0.00000 0.00303 0.00305 -0.66530 D30 2.78003 0.00036 0.00000 -0.00755 -0.00755 2.77248 D31 -0.39673 0.00040 0.00000 0.00145 0.00146 -0.39527 D32 0.38643 -0.00040 0.00000 -0.00502 -0.00502 0.38140 D33 -2.79033 -0.00035 0.00000 0.00399 0.00398 -2.78635 D34 -1.56288 -0.00006 0.00000 -0.00699 -0.00698 -1.56987 D35 1.54354 -0.00001 0.00000 0.00202 0.00202 1.54556 D36 -0.08041 -0.00024 0.00000 -0.01315 -0.01306 -0.09348 D37 3.10062 -0.00015 0.00000 -0.00754 -0.00750 3.09312 D38 3.08972 0.00003 0.00000 -0.00035 -0.00026 3.08946 D39 -0.01243 0.00013 0.00000 0.00526 0.00530 -0.00713 D40 0.01408 0.00005 0.00000 0.00187 0.00189 0.01597 D41 -3.09469 0.00009 0.00000 0.00546 0.00543 -3.08926 D42 3.11661 -0.00005 0.00000 -0.00370 -0.00363 3.11297 D43 0.00783 0.00000 0.00000 -0.00011 -0.00009 0.00774 Item Value Threshold Converged? Maximum Force 0.016699 0.000450 NO RMS Force 0.003100 0.000300 NO Maximum Displacement 0.084845 0.001800 NO RMS Displacement 0.027214 0.001200 NO Predicted change in Energy=-1.237582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022569 0.000936 0.024706 2 8 0 -0.012085 0.001286 1.471516 3 6 0 1.172735 0.002180 2.049346 4 6 0 1.054233 0.004399 3.552806 5 6 0 2.202756 0.063900 4.281683 6 6 0 2.139084 -0.001976 5.738083 7 6 0 0.828066 0.094140 6.382149 8 6 0 -0.299299 0.038526 5.624357 9 6 0 -0.186051 0.003403 4.220158 10 1 0 -1.087251 0.008529 3.614354 11 1 0 -1.277672 0.062889 6.085475 12 1 0 0.796107 0.170723 7.463728 13 1 0 2.545343 -1.001383 6.011004 14 7 0 3.223842 0.904168 6.432907 15 8 0 2.979872 1.200529 7.564170 16 8 0 4.172722 1.163705 5.757394 17 1 0 3.168576 0.120574 3.785798 18 8 0 2.237345 0.001240 1.507303 19 1 0 -1.016608 -0.000290 -0.284071 20 1 0 0.539741 0.894163 -0.318213 21 1 0 0.542615 -0.890523 -0.318299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447225 0.000000 3 C 2.328529 1.318213 0.000000 4 C 3.675845 2.338550 1.508125 0.000000 5 C 4.783204 3.578615 2.459285 1.361582 0.000000 6 C 6.092809 4.778193 3.813218 2.439749 1.459278 7 C 6.408946 4.982850 4.347463 2.839786 2.510506 8 C 5.609020 4.162927 3.866382 2.474780 2.839665 9 C 4.200636 2.754142 2.561001 1.408426 2.390365 10 H 3.757304 2.397455 2.748969 2.142373 3.357461 11 H 6.198982 4.784780 4.722130 3.443198 3.920082 12 H 7.481059 6.048842 5.430082 3.922958 3.480730 13 H 6.573036 5.305915 4.311140 3.045938 2.059792 14 N 7.220043 5.991813 4.923031 3.716419 2.525159 15 O 8.187074 6.892781 5.925797 4.607586 3.559572 16 O 7.172134 6.101850 4.909041 3.991137 2.695934 17 H 4.904844 3.935320 2.648144 2.130312 1.087163 18 O 2.665206 2.249715 1.194657 2.363017 2.775304 19 H 1.084081 2.022660 3.199697 4.360050 5.586997 20 H 1.087618 2.074818 2.607997 4.005143 4.961250 21 H 1.087566 2.075200 2.607626 4.006008 4.982653 6 7 8 9 10 6 C 0.000000 7 C 1.463840 0.000000 8 C 2.441370 1.359520 0.000000 9 C 2.776757 2.389743 1.409196 0.000000 10 H 3.862587 3.366966 2.159138 1.085903 0.000000 11 H 3.434984 2.126764 1.081867 2.162078 2.479042 12 H 2.193460 1.084758 2.144919 3.393137 4.288476 13 H 1.112810 2.070497 3.053341 3.417197 4.467616 14 N 1.574985 2.529519 3.716937 4.163533 5.227996 15 O 2.342549 2.692868 3.983226 4.758004 5.793393 16 O 2.344113 3.566653 4.613318 4.765323 5.796065 17 H 2.210494 3.495672 3.925964 3.384660 4.260753 18 O 4.231922 5.075315 4.835917 3.637641 3.936071 19 H 6.798877 6.917386 5.951937 4.580165 3.899075 20 H 6.327691 6.754111 6.062197 4.681563 4.347014 21 H 6.325977 6.778425 6.073476 4.682697 4.350922 11 12 13 14 15 11 H 0.000000 12 H 2.492342 0.000000 13 H 3.969088 2.558137 0.000000 14 N 4.592613 2.737597 2.066274 0.000000 15 O 4.648381 2.416489 2.729387 1.194616 0.000000 16 O 5.570120 3.911409 2.720347 1.193336 2.165338 17 H 5.006093 4.377019 2.568803 2.761206 3.934210 18 O 5.772244 6.130652 4.624224 5.103924 6.218946 19 H 6.375206 7.958868 7.301894 7.994827 8.888684 20 H 6.708295 7.819699 6.904674 7.265130 8.257122 21 H 6.725382 7.858146 6.639525 7.482558 8.511524 16 17 18 19 20 16 O 0.000000 17 H 2.446144 0.000000 18 O 4.812514 2.464341 0.000000 19 H 8.048809 5.839025 3.714462 0.000000 20 H 7.084081 4.934787 2.647957 1.795392 0.000000 21 H 7.369639 4.976103 2.645784 1.795790 1.784688 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364041 -0.229462 -0.268248 2 8 0 -3.050040 0.371809 -0.188654 3 6 0 -2.073895 -0.474136 0.074416 4 6 0 -0.739257 0.225125 0.139343 5 6 0 0.369410 -0.537518 0.347040 6 6 0 1.672639 0.104084 0.486444 7 6 0 1.782358 1.530657 0.177125 8 6 0 0.655642 2.262140 -0.032016 9 6 0 -0.594226 1.611839 -0.059793 10 1 0 -1.488468 2.188877 -0.275534 11 1 0 0.713428 3.326396 -0.217637 12 1 0 2.772336 1.973799 0.160716 13 1 0 1.945475 -0.001570 1.560103 14 7 0 2.836560 -0.745426 -0.149321 15 8 0 3.820975 -0.124698 -0.419012 16 8 0 2.608080 -1.911419 -0.260259 17 1 0 0.285586 -1.616658 0.448795 18 8 0 -2.170383 -1.652030 0.248947 19 1 0 -5.038625 0.590570 -0.486688 20 1 0 -4.367292 -0.971535 -1.063377 21 1 0 -4.599202 -0.697563 0.684841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7988820 0.4414032 0.3626936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.5463736673 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.17D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000323 -0.000177 0.002421 Ang= -0.28 deg. 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) = -664.822836707 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086878 0.000005948 0.000497723 2 8 0.000482445 -0.000042649 -0.000464659 3 6 -0.000243995 0.000203628 0.000133402 4 6 0.000495741 -0.000552242 0.000763023 5 6 -0.000339198 -0.001321436 -0.001828032 6 6 0.007170329 0.006189190 0.004881125 7 6 -0.002033821 -0.001402399 -0.000135974 8 6 -0.000509205 -0.000466143 0.000416602 9 6 -0.000023984 0.000268015 0.000008045 10 1 0.000010413 -0.000028634 -0.000096857 11 1 -0.000039567 0.000113023 -0.000190396 12 1 0.000369441 0.000346784 -0.000295180 13 1 -0.001794404 -0.001704301 -0.001130254 14 7 -0.007727030 -0.004896105 -0.004866180 15 8 0.002328377 0.001604573 0.002436576 16 8 0.003124510 0.001498689 0.001098524 17 1 -0.000315659 0.000289995 0.000300519 18 8 0.000139134 -0.000084566 0.000315027 19 1 0.000171309 -0.000009399 -0.000683366 20 1 -0.000100177 -0.000181576 -0.000608561 21 1 -0.000077782 0.000169603 -0.000551106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727030 RMS 0.002080466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353204 RMS 0.000942791 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.24D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4268D-01 Trust test= 1.02D+00 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00601 0.00936 0.01309 Eigenvalues --- 0.01356 0.01655 0.01748 0.01825 0.01971 Eigenvalues --- 0.02108 0.02176 0.02313 0.02678 0.03865 Eigenvalues --- 0.06461 0.07098 0.10328 0.10676 0.15834 Eigenvalues --- 0.15980 0.15986 0.15989 0.15996 0.16000 Eigenvalues --- 0.16135 0.18107 0.19171 0.21096 0.21981 Eigenvalues --- 0.23441 0.24841 0.24973 0.25000 0.25000 Eigenvalues --- 0.25000 0.28405 0.31555 0.32611 0.34878 Eigenvalues --- 0.35205 0.35217 0.35579 0.35672 0.35749 Eigenvalues --- 0.35905 0.35946 0.36145 0.39202 0.42476 Eigenvalues --- 0.43353 0.49090 0.52486 0.61913 1.04164 Eigenvalues --- 1.05023 1.10879 RFO step: Lambda=-7.27816525D-04 EMin= 2.29971241D-03 Quartic linear search produced a step of 0.00494. Iteration 1 RMS(Cart)= 0.03582869 RMS(Int)= 0.00297336 Iteration 2 RMS(Cart)= 0.00282771 RMS(Int)= 0.00163401 Iteration 3 RMS(Cart)= 0.00001611 RMS(Int)= 0.00163395 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00163395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73486 0.00132 -0.00009 -0.00195 -0.00204 2.73282 R2 2.04862 0.00003 0.00001 0.00042 0.00043 2.04904 R3 2.05530 0.00000 0.00001 0.00055 0.00056 2.05586 R4 2.05520 -0.00001 0.00001 0.00050 0.00051 2.05571 R5 2.49106 0.00134 -0.00007 -0.00177 -0.00183 2.48923 R6 2.84994 0.00131 -0.00004 0.00181 0.00177 2.85171 R7 2.25758 -0.00002 -0.00005 -0.00328 -0.00333 2.25424 R8 2.57302 0.00059 -0.00005 -0.00173 -0.00178 2.57123 R9 2.66154 0.00012 -0.00001 -0.00053 -0.00056 2.66098 R10 2.75764 0.00199 -0.00002 0.00461 0.00462 2.76225 R11 2.05444 -0.00040 0.00004 0.00119 0.00123 2.05567 R12 2.76626 0.00166 -0.00001 0.00404 0.00405 2.77031 R13 2.10291 0.00060 0.00003 0.00376 0.00379 2.10670 R14 2.97629 -0.00318 -0.00036 -0.03496 -0.03531 2.94098 R15 2.56912 0.00033 -0.00003 -0.00123 -0.00126 2.56786 R16 2.04990 -0.00028 0.00003 0.00104 0.00107 2.05097 R17 2.66299 0.00013 0.00001 0.00056 0.00054 2.66354 R18 2.04443 -0.00004 0.00001 0.00059 0.00060 2.04504 R19 2.05206 0.00004 0.00003 0.00202 0.00205 2.05411 R20 2.25750 0.00224 -0.00005 -0.00098 -0.00103 2.25647 R21 2.25508 0.00218 -0.00005 -0.00103 -0.00108 2.25399 A1 1.83568 0.00083 0.00000 0.00515 0.00515 1.84082 A2 1.90328 0.00069 -0.00004 0.00200 0.00196 1.90524 A3 1.90387 0.00060 -0.00004 0.00143 0.00139 1.90526 A4 1.94651 -0.00067 0.00003 -0.00262 -0.00260 1.94391 A5 1.94723 -0.00065 0.00003 -0.00241 -0.00238 1.94485 A6 1.92449 -0.00066 0.00002 -0.00297 -0.00296 1.92153 A7 2.00060 0.00287 -0.00014 0.00305 0.00290 2.00351 A8 1.94589 0.00061 0.00001 0.00326 0.00327 1.94916 A9 2.21690 0.00008 0.00000 0.00009 0.00008 2.21698 A10 2.12039 -0.00070 -0.00001 -0.00336 -0.00337 2.11702 A11 2.05719 0.00046 -0.00001 0.00155 0.00154 2.05873 A12 2.14308 -0.00053 -0.00001 -0.00271 -0.00273 2.14036 A13 2.08197 0.00007 0.00002 0.00098 0.00099 2.08296 A14 2.08919 0.00031 -0.00005 -0.00109 -0.00109 2.08809 A15 2.10305 -0.00004 0.00002 0.00127 0.00128 2.10433 A16 2.09018 -0.00027 0.00002 -0.00031 -0.00031 2.08987 A17 2.06602 -0.00116 0.00004 -0.00218 -0.00223 2.06379 A18 1.84355 -0.00053 -0.00002 -0.01521 -0.01539 1.82816 A19 1.96521 0.00086 -0.00003 0.00783 0.00776 1.97297 A20 1.85253 -0.00054 -0.00001 -0.01502 -0.01519 1.83734 A21 1.96596 0.00072 -0.00003 0.00707 0.00700 1.97296 A22 1.72851 0.00075 0.00006 0.01648 0.01665 1.74516 A23 2.08833 0.00060 -0.00002 0.00189 0.00192 2.09024 A24 2.05977 -0.00065 0.00000 -0.00365 -0.00368 2.05609 A25 2.13438 0.00005 0.00001 0.00171 0.00170 2.13608 A26 2.08266 -0.00004 -0.00003 -0.00231 -0.00233 2.08032 A27 2.10763 0.00020 0.00001 0.00213 0.00214 2.10977 A28 2.09203 -0.00016 0.00002 0.00000 0.00001 2.09204 A29 2.14468 0.00031 0.00002 0.00198 0.00198 2.14667 A30 2.05611 -0.00024 -0.00002 -0.00219 -0.00220 2.05391 A31 2.08184 -0.00006 0.00000 0.00026 0.00027 2.08211 A32 2.00406 0.00227 -0.00001 0.00647 -0.00265 2.00141 A33 2.00761 0.00207 -0.00001 0.00579 -0.00333 2.00428 A34 2.27115 -0.00435 0.00001 -0.01876 -0.02828 2.24287 D1 3.14112 -0.00004 0.00001 -0.00242 -0.00240 3.13872 D2 -1.05241 -0.00001 0.00002 -0.00162 -0.00160 -1.05401 D3 1.05032 -0.00004 0.00000 -0.00317 -0.00318 1.04714 D4 3.14023 0.00007 0.00001 0.00501 0.00502 -3.13793 D5 -0.00154 -0.00004 0.00001 -0.00285 -0.00284 -0.00438 D6 -3.09307 -0.00006 0.00005 -0.00155 -0.00150 -3.09456 D7 0.00164 -0.00007 0.00001 -0.00608 -0.00607 -0.00443 D8 0.04870 0.00005 0.00004 0.00580 0.00585 0.05454 D9 -3.13978 0.00004 0.00001 0.00128 0.00128 -3.13850 D10 -3.08601 -0.00019 0.00003 0.00006 0.00010 -3.08591 D11 0.01334 -0.00012 -0.00003 -0.00316 -0.00319 0.01015 D12 0.10077 -0.00017 0.00007 0.00453 0.00461 0.10539 D13 -3.08306 -0.00010 0.00001 0.00130 0.00133 -3.08173 D14 -3.11366 -0.00019 0.00003 0.00061 0.00065 -3.11301 D15 -0.00792 0.00000 0.00001 0.00236 0.00237 -0.00555 D16 -0.01959 -0.00018 -0.00001 -0.00397 -0.00397 -0.02356 D17 3.08615 0.00001 -0.00003 -0.00222 -0.00225 3.08390 D18 -0.17548 0.00069 -0.00012 -0.00434 -0.00451 -0.17999 D19 1.89505 -0.00113 -0.00013 -0.03676 -0.03682 1.85823 D20 -2.51988 -0.00017 -0.00007 -0.02225 -0.02234 -2.54222 D21 3.00804 0.00062 -0.00007 -0.00119 -0.00129 3.00675 D22 -1.20461 -0.00120 -0.00007 -0.03361 -0.03360 -1.23821 D23 0.66364 -0.00024 -0.00002 -0.01909 -0.01913 0.64452 D24 0.17180 -0.00069 0.00013 0.00405 0.00422 0.17602 D25 -3.00938 -0.00061 0.00006 0.00247 0.00257 -3.00681 D26 -1.89403 0.00113 0.00013 0.03666 0.03673 -1.85729 D27 1.20798 0.00122 0.00007 0.03508 0.03509 1.24306 D28 2.51588 0.00022 0.00008 0.02228 0.02238 2.53826 D29 -0.66530 0.00031 0.00002 0.02070 0.02073 -0.64457 D30 2.77248 0.00030 -0.00004 0.12003 0.11918 2.89167 D31 -0.39527 -0.00041 0.00001 -0.11079 -0.10991 -0.50518 D32 0.38140 0.00038 -0.00002 0.10758 0.10667 0.48808 D33 -2.78635 -0.00033 0.00002 -0.12325 -0.12242 -2.90877 D34 -1.56987 0.00037 -0.00003 0.11378 0.11290 -1.45697 D35 1.54556 -0.00034 0.00001 -0.11705 -0.11619 1.42937 D36 -0.09348 0.00021 -0.00006 -0.00352 -0.00360 -0.09708 D37 3.09312 0.00020 -0.00004 0.00100 0.00094 3.09406 D38 3.08946 0.00013 0.00000 -0.00174 -0.00175 3.08771 D39 -0.00713 0.00012 0.00003 0.00277 0.00280 -0.00433 D40 0.01597 0.00014 0.00001 0.00334 0.00333 0.01931 D41 -3.08926 -0.00004 0.00003 0.00161 0.00163 -3.08763 D42 3.11297 0.00017 -0.00002 -0.00108 -0.00111 3.11186 D43 0.00774 -0.00002 0.00000 -0.00281 -0.00281 0.00493 Item Value Threshold Converged? Maximum Force 0.004353 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.170442 0.001800 NO RMS Displacement 0.035964 0.001200 NO Predicted change in Energy=-3.483449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017342 -0.017522 0.021825 2 8 0 -0.014387 -0.008300 1.467594 3 6 0 1.168842 0.017286 2.045906 4 6 0 1.053944 0.020249 3.550583 5 6 0 2.201054 0.102147 4.277747 6 6 0 2.138271 0.037411 5.736683 7 6 0 0.822732 0.116608 6.378708 8 6 0 -0.303055 0.039526 5.621642 9 6 0 -0.186125 0.003126 4.217488 10 1 0 -1.086683 -0.007411 3.608857 11 1 0 -1.282999 0.051988 6.080643 12 1 0 0.791401 0.196933 7.460604 13 1 0 2.529627 -0.974516 5.992921 14 7 0 3.210161 0.925605 6.432545 15 8 0 3.024480 1.110335 7.597535 16 8 0 4.212486 1.084785 5.805897 17 1 0 3.166636 0.172770 3.781766 18 8 0 2.232305 0.028922 1.505621 19 1 0 -1.020842 -0.041653 -0.290127 20 1 0 0.516359 0.882839 -0.330157 21 1 0 0.555086 -0.900011 -0.317928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446146 0.000000 3 C 2.328962 1.317243 0.000000 4 C 3.678056 2.341151 1.509060 0.000000 5 C 4.784954 3.580131 2.460443 1.360638 0.000000 6 C 6.095978 4.781333 3.816023 2.440306 1.461720 7 C 6.409103 4.983514 4.347739 2.839197 2.512771 8 C 5.609265 4.164340 3.866894 2.476107 2.842629 9 C 4.200644 2.755275 2.559670 1.408130 2.389992 10 H 3.753102 2.394750 2.744234 2.141599 3.356878 11 H 6.197176 4.784687 4.721423 3.444346 3.923210 12 H 7.482017 6.050420 5.430810 3.922807 3.482339 13 H 6.548389 5.280546 4.291193 3.021955 2.051581 14 N 7.223636 5.993382 4.922869 3.711422 2.517844 15 O 8.228385 6.932693 5.954724 4.631320 3.565875 16 O 7.229786 6.154849 4.953873 4.024434 2.710476 17 H 4.908301 3.937903 2.651144 2.130769 1.087811 18 O 2.666434 2.247322 1.192894 2.360186 2.773269 19 H 1.084307 2.025746 3.202380 4.365732 5.591669 20 H 1.087915 2.075507 2.611626 4.011633 4.967943 21 H 1.087836 2.075461 2.608801 4.007632 4.983349 6 7 8 9 10 6 C 0.000000 7 C 1.465985 0.000000 8 C 2.444036 1.358855 0.000000 9 C 2.777039 2.387790 1.409484 0.000000 10 H 3.863933 3.366500 2.160458 1.086990 0.000000 11 H 3.438548 2.127704 1.082187 2.162606 2.480281 12 H 2.193493 1.085326 2.145785 3.392774 4.290094 13 H 1.114816 2.062249 3.031537 3.388695 4.438102 14 N 1.556298 2.521348 3.712868 4.158390 5.225572 15 O 2.323640 2.705684 4.015380 4.791515 5.836143 16 O 2.324683 3.571542 4.638602 4.800085 5.839612 17 H 2.213043 3.498736 3.929587 3.385210 4.260644 18 O 4.232115 5.073614 4.834231 3.633689 3.929454 19 H 6.805048 6.920778 5.955738 4.584468 3.899690 20 H 6.336552 6.759426 6.066838 4.684918 4.344896 21 H 6.327997 6.778649 6.074342 4.683487 4.348768 11 12 13 14 15 11 H 0.000000 12 H 2.495683 0.000000 13 H 3.949370 2.558870 0.000000 14 N 4.590810 2.727319 2.065637 0.000000 15 O 4.687796 2.416546 2.676989 1.194071 0.000000 16 O 5.598439 3.902584 2.666029 1.192762 2.149879 17 H 5.009858 4.379061 2.571236 2.755955 3.931836 18 O 5.769638 6.129132 4.607727 5.102433 6.237661 19 H 6.376849 7.963352 7.276864 8.001956 8.939067 20 H 6.710168 7.825731 6.890888 7.279598 8.318096 21 H 6.725071 7.859052 6.612956 7.480053 8.531937 16 17 18 19 20 16 O 0.000000 17 H 2.454116 0.000000 18 O 4.850602 2.464650 0.000000 19 H 8.112835 5.844763 3.716538 0.000000 20 H 7.166122 4.943286 2.654002 1.794233 0.000000 21 H 7.403866 4.977805 2.645999 1.794743 1.783312 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.376517 -0.235099 -0.234487 2 8 0 -3.062880 0.365705 -0.165707 3 6 0 -2.079546 -0.480784 0.061536 4 6 0 -0.744379 0.219664 0.124483 5 6 0 0.368667 -0.543364 0.298418 6 6 0 1.673244 0.101704 0.434771 7 6 0 1.770762 1.536632 0.150903 8 6 0 0.639042 2.267771 -0.025544 9 6 0 -0.607464 1.610281 -0.049492 10 1 0 -1.509108 2.186408 -0.240967 11 1 0 0.688199 3.335877 -0.192461 12 1 0 2.760132 1.982276 0.128937 13 1 0 1.929617 -0.002070 1.514733 14 7 0 2.830432 -0.724461 -0.198026 15 8 0 3.850324 -0.121402 -0.346157 16 8 0 2.657796 -1.904642 -0.205060 17 1 0 0.290618 -1.625374 0.379029 18 8 0 -2.168356 -1.660355 0.215556 19 1 0 -5.060442 0.585398 -0.420909 20 1 0 -4.395802 -0.959588 -1.045846 21 1 0 -4.594172 -0.726975 0.711068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8170996 0.4388015 0.3600806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.5375930410 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000657 0.000186 -0.001866 Ang= -0.23 deg. 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) = -664.820063571 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396553 0.000026964 -0.000703266 2 8 -0.001113340 0.000255946 0.000001798 3 6 -0.001171602 -0.000945489 0.001634715 4 6 -0.000706068 -0.000059752 -0.000267229 5 6 0.000082748 -0.000564461 -0.001314713 6 6 -0.001636345 0.009273624 -0.001196141 7 6 -0.001536776 -0.000627849 0.000362538 8 6 -0.000821164 -0.000270633 -0.000200501 9 6 -0.001102656 -0.000019357 -0.000098223 10 1 0.000467422 -0.000001536 0.000331213 11 1 0.000196258 -0.000035803 -0.000205334 12 1 0.000390012 0.000329727 -0.000538592 13 1 -0.000334992 0.000419930 -0.000175633 14 7 0.010270230 -0.034482407 0.007252299 15 8 -0.007358121 0.013192207 0.005859333 16 8 0.002481502 0.012934995 -0.009383325 17 1 -0.000552520 0.000266343 0.000649918 18 8 0.002970890 0.000369075 -0.001362844 19 1 0.000162540 -0.000011029 -0.000086514 20 1 -0.000148163 -0.000221476 -0.000290502 21 1 -0.000143302 0.000170982 -0.000269000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034482407 RMS 0.005618677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009343825 RMS 0.002731980 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.77D-03 DEPred=-3.48D-04 R=-7.96D+00 Trust test=-7.96D+00 RLast= 2.99D-01 DXMaxT set to 1.71D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89538. Iteration 1 RMS(Cart)= 0.03215249 RMS(Int)= 0.00202561 Iteration 2 RMS(Cart)= 0.00224542 RMS(Int)= 0.00015205 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00015184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73282 0.00134 0.00183 0.00000 0.00183 2.73465 R2 2.04904 -0.00013 -0.00038 0.00000 -0.00038 2.04866 R3 2.05586 -0.00015 -0.00050 0.00000 -0.00050 2.05536 R4 2.05571 -0.00012 -0.00046 0.00000 -0.00046 2.05526 R5 2.48923 0.00204 0.00164 0.00000 0.00164 2.49087 R6 2.85171 0.00110 -0.00158 0.00000 -0.00158 2.85013 R7 2.25424 0.00327 0.00298 0.00000 0.00298 2.25723 R8 2.57123 0.00138 0.00160 0.00000 0.00160 2.57283 R9 2.66098 0.00043 0.00050 0.00000 0.00050 2.66148 R10 2.76225 0.00171 -0.00413 0.00000 -0.00413 2.75812 R11 2.05567 -0.00077 -0.00110 0.00000 -0.00110 2.05457 R12 2.77031 0.00155 -0.00363 0.00000 -0.00363 2.76668 R13 2.10670 -0.00054 -0.00339 0.00000 -0.00339 2.10330 R14 2.94098 0.00062 0.03162 0.00000 0.03162 2.97260 R15 2.56786 0.00098 0.00112 0.00000 0.00112 2.56899 R16 2.05097 -0.00052 -0.00096 0.00000 -0.00096 2.05001 R17 2.66354 -0.00004 -0.00049 0.00000 -0.00049 2.66305 R18 2.04504 -0.00027 -0.00054 0.00000 -0.00054 2.04450 R19 2.05411 -0.00057 -0.00184 0.00000 -0.00184 2.05227 R20 2.25647 0.00891 0.00092 0.00000 0.00092 2.25739 R21 2.25399 0.00873 0.00097 0.00000 0.00097 2.25496 A1 1.84082 0.00002 -0.00461 0.00000 -0.00461 1.83622 A2 1.90524 0.00046 -0.00175 0.00000 -0.00175 1.90348 A3 1.90526 0.00041 -0.00124 0.00000 -0.00124 1.90401 A4 1.94391 -0.00027 0.00233 0.00000 0.00233 1.94624 A5 1.94485 -0.00027 0.00213 0.00000 0.00214 1.94698 A6 1.92153 -0.00030 0.00265 0.00000 0.00265 1.92418 A7 2.00351 0.00192 -0.00260 0.00000 -0.00260 2.00091 A8 1.94916 -0.00033 -0.00293 0.00000 -0.00292 1.94624 A9 2.21698 0.00032 -0.00007 0.00000 -0.00007 2.21691 A10 2.11702 0.00001 0.00302 0.00000 0.00302 2.12004 A11 2.05873 0.00009 -0.00138 0.00000 -0.00138 2.05736 A12 2.14036 0.00004 0.00244 0.00000 0.00244 2.14280 A13 2.08296 -0.00013 -0.00089 0.00000 -0.00089 2.08207 A14 2.08809 0.00085 0.00098 0.00000 0.00097 2.08907 A15 2.10433 -0.00010 -0.00114 0.00000 -0.00114 2.10319 A16 2.08987 -0.00075 0.00028 0.00000 0.00028 2.09015 A17 2.06379 -0.00162 0.00200 0.00000 0.00201 2.06580 A18 1.82816 0.00012 0.01378 0.00000 0.01380 1.84196 A19 1.97297 0.00105 -0.00694 0.00000 -0.00694 1.96603 A20 1.83734 0.00010 0.01360 0.00000 0.01362 1.85096 A21 1.97296 0.00112 -0.00627 0.00000 -0.00627 1.96669 A22 1.74516 -0.00086 -0.01490 0.00000 -0.01491 1.73025 A23 2.09024 0.00071 -0.00171 0.00000 -0.00172 2.08852 A24 2.05609 -0.00073 0.00329 0.00000 0.00329 2.05938 A25 2.13608 0.00001 -0.00152 0.00000 -0.00152 2.13456 A26 2.08032 0.00031 0.00209 0.00000 0.00209 2.08241 A27 2.10977 -0.00004 -0.00192 0.00000 -0.00192 2.10785 A28 2.09204 -0.00026 -0.00001 0.00000 -0.00001 2.09203 A29 2.14667 -0.00009 -0.00178 0.00000 -0.00177 2.14489 A30 2.05391 0.00005 0.00197 0.00000 0.00197 2.05588 A31 2.08211 0.00004 -0.00024 0.00000 -0.00024 2.08187 A32 2.00141 0.00296 0.00238 0.00000 0.00324 2.00465 A33 2.00428 0.00265 0.00298 0.00000 0.00385 2.00813 A34 2.24287 -0.00044 0.02532 0.00000 0.02619 2.26906 D1 3.13872 -0.00004 0.00215 0.00000 0.00215 3.14087 D2 -1.05401 -0.00010 0.00143 0.00000 0.00143 -1.05258 D3 1.04714 0.00006 0.00284 0.00000 0.00285 1.04999 D4 -3.13793 -0.00019 -0.00450 0.00000 -0.00450 3.14076 D5 -0.00438 0.00022 0.00254 0.00000 0.00254 -0.00184 D6 -3.09456 0.00012 0.00134 0.00000 0.00134 -3.09322 D7 -0.00443 0.00020 0.00543 0.00000 0.00543 0.00101 D8 0.05454 -0.00026 -0.00524 0.00000 -0.00524 0.04931 D9 -3.13850 -0.00018 -0.00114 0.00000 -0.00114 -3.13965 D10 -3.08591 0.00006 -0.00009 0.00000 -0.00009 -3.08600 D11 0.01015 -0.00003 0.00285 0.00000 0.00285 0.01300 D12 0.10539 -0.00002 -0.00413 0.00000 -0.00413 0.10125 D13 -3.08173 -0.00011 -0.00119 0.00000 -0.00119 -3.08293 D14 -3.11301 -0.00010 -0.00058 0.00000 -0.00058 -3.11359 D15 -0.00555 -0.00004 -0.00212 0.00000 -0.00212 -0.00767 D16 -0.02356 -0.00002 0.00356 0.00000 0.00356 -0.02000 D17 3.08390 0.00005 0.00202 0.00000 0.00202 3.08592 D18 -0.17999 0.00031 0.00403 0.00000 0.00404 -0.17595 D19 1.85823 -0.00039 0.03297 0.00000 0.03296 1.89119 D20 -2.54222 -0.00089 0.02000 0.00000 0.02001 -2.52222 D21 3.00675 0.00038 0.00116 0.00000 0.00116 3.00791 D22 -1.23821 -0.00032 0.03009 0.00000 0.03008 -1.20813 D23 0.64452 -0.00082 0.01712 0.00000 0.01713 0.66164 D24 0.17602 -0.00034 -0.00378 0.00000 -0.00378 0.17224 D25 -3.00681 -0.00036 -0.00230 0.00000 -0.00231 -3.00911 D26 -1.85729 0.00036 -0.03289 0.00000 -0.03288 -1.89018 D27 1.24306 0.00033 -0.03141 0.00000 -0.03141 1.21166 D28 2.53826 0.00083 -0.02004 0.00000 -0.02004 2.51822 D29 -0.64457 0.00080 -0.01856 0.00000 -0.01856 -0.66313 D30 2.89167 -0.00930 -0.10671 0.00000 -0.10670 2.78497 D31 -0.50518 0.00922 0.09841 0.00000 0.09839 -0.40679 D32 0.48808 -0.00918 -0.09551 0.00000 -0.09549 0.39258 D33 -2.90877 0.00934 0.10961 0.00000 0.10960 -2.79917 D34 -1.45697 -0.00924 -0.10109 0.00000 -0.10107 -1.55804 D35 1.42937 0.00928 0.10403 0.00000 0.10402 1.53339 D36 -0.09708 0.00005 0.00323 0.00000 0.00323 -0.09385 D37 3.09406 -0.00002 -0.00085 0.00000 -0.00084 3.09322 D38 3.08771 0.00009 0.00157 0.00000 0.00157 3.08928 D39 -0.00433 0.00002 -0.00250 0.00000 -0.00250 -0.00684 D40 0.01931 0.00001 -0.00299 0.00000 -0.00298 0.01632 D41 -3.08763 -0.00006 -0.00146 0.00000 -0.00146 -3.08909 D42 3.11186 0.00009 0.00099 0.00000 0.00100 3.11286 D43 0.00493 0.00002 0.00252 0.00000 0.00252 0.00744 Item Value Threshold Converged? Maximum Force 0.009344 0.000450 NO RMS Force 0.002732 0.000300 NO Maximum Displacement 0.153429 0.001800 NO RMS Displacement 0.032198 0.001200 NO Predicted change in Energy=-5.029998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021966 -0.000995 0.024334 2 8 0 -0.012386 0.000269 1.471038 3 6 0 1.172284 0.003726 2.048935 4 6 0 1.054143 0.006007 3.552522 5 6 0 2.202530 0.067830 4.281235 6 6 0 2.138928 0.002063 5.737897 7 6 0 0.827424 0.096425 6.381740 8 6 0 -0.299786 0.038587 5.624008 9 6 0 -0.186137 0.003337 4.219813 10 1 0 -1.087275 0.006843 3.613702 11 1 0 -1.278336 0.061716 6.084892 12 1 0 0.795525 0.173386 7.463354 13 1 0 2.543621 -0.998682 6.009092 14 7 0 3.222345 0.906300 6.432870 15 8 0 2.985021 1.191526 7.568341 16 8 0 4.177645 1.155880 5.762782 17 1 0 3.168343 0.125951 3.785354 18 8 0 2.236787 0.004092 1.507087 19 1 0 -1.017126 -0.004600 -0.284791 20 1 0 0.537260 0.892994 -0.319521 21 1 0 0.543863 -0.891538 -0.318330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447112 0.000000 3 C 2.328575 1.318112 0.000000 4 C 3.676078 2.338823 1.508223 0.000000 5 C 4.783388 3.578774 2.459407 1.361484 0.000000 6 C 6.093139 4.778519 3.813509 2.439804 1.459532 7 C 6.408967 4.982923 4.347496 2.839728 2.510748 8 C 5.609049 4.163079 3.866439 2.474922 2.839978 9 C 4.200639 2.754262 2.560863 1.408396 2.390327 10 H 3.756865 2.397173 2.748475 2.142292 3.357401 11 H 6.198796 4.784773 4.722060 3.443321 3.920413 12 H 7.481164 6.049011 5.430163 3.922946 3.480903 13 H 6.570499 5.303301 4.309087 3.043465 2.058951 14 N 7.220453 5.992007 4.923036 3.715916 2.524398 15 O 8.192304 6.897873 5.929649 4.610916 3.560906 16 O 7.178984 6.108262 4.914501 3.995463 2.698132 17 H 4.905209 3.935593 2.648461 2.130361 1.087231 18 O 2.665336 2.249465 1.194473 2.362721 2.775092 19 H 1.084105 2.022984 3.199979 4.360647 5.587489 20 H 1.087649 2.074890 2.608378 4.005824 4.961953 21 H 1.087594 2.075228 2.607749 4.006179 4.982727 6 7 8 9 10 6 C 0.000000 7 C 1.464064 0.000000 8 C 2.441645 1.359450 0.000000 9 C 2.776781 2.389540 1.409227 0.000000 10 H 3.862722 3.366918 2.159277 1.086017 0.000000 11 H 3.435354 2.126863 1.081901 2.162135 2.479172 12 H 2.193464 1.084817 2.145011 3.393101 4.288647 13 H 1.113020 2.069652 3.051094 3.414255 4.464570 14 N 1.573030 2.528668 3.716530 4.163018 5.227768 15 O 2.341200 2.694901 3.987438 4.762424 5.798814 16 O 2.342708 3.567848 4.616816 4.769875 5.801571 17 H 2.210762 3.495997 3.926346 3.384719 4.260744 18 O 4.231942 5.075142 4.835744 3.637230 3.935381 19 H 6.799523 6.917746 5.952340 4.580618 3.899141 20 H 6.328619 6.754674 6.062688 4.681917 4.346794 21 H 6.326188 6.778453 6.073570 4.682781 4.350698 11 12 13 14 15 11 H 0.000000 12 H 2.492694 0.000000 13 H 3.967057 2.558214 0.000000 14 N 4.592444 2.736515 2.066207 0.000000 15 O 4.653311 2.416924 2.724537 1.194559 0.000000 16 O 5.573929 3.911007 2.715298 1.193276 2.164178 17 H 5.006491 4.377236 2.569064 2.760652 3.934469 18 O 5.771976 6.130498 4.622526 5.103787 6.221628 19 H 6.375382 7.959343 7.299321 7.995613 8.894920 20 H 6.708496 7.820337 6.903279 7.266680 8.264322 21 H 6.725352 7.858244 6.636775 7.482325 8.514576 16 17 18 19 20 16 O 0.000000 17 H 2.447379 0.000000 18 O 4.817104 2.464376 0.000000 19 H 8.056396 5.839630 3.714681 0.000000 20 H 7.093372 4.935682 2.648591 1.795271 0.000000 21 H 7.374023 4.976284 2.645807 1.795681 1.784544 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.365482 -0.230290 -0.264837 2 8 0 -3.051561 0.371027 -0.186344 3 6 0 -2.074579 -0.474923 0.073066 4 6 0 -0.739945 0.224574 0.137811 5 6 0 0.369257 -0.538045 0.342064 6 6 0 1.672568 0.104036 0.481168 7 6 0 1.780898 1.531502 0.174431 8 6 0 0.653585 2.262880 -0.031376 9 6 0 -0.595882 1.611724 -0.058763 10 1 0 -1.490953 2.188608 -0.272036 11 1 0 0.710378 3.327553 -0.215100 12 1 0 2.770782 1.974979 0.157464 13 1 0 1.943666 -0.001331 1.555512 14 7 0 2.835898 -0.742950 -0.154205 15 8 0 3.824822 -0.124252 -0.411528 16 8 0 2.613957 -1.911102 -0.254550 17 1 0 0.286136 -1.617508 0.441665 18 8 0 -2.170164 -1.653012 0.245510 19 1 0 -5.041129 0.589764 -0.480004 20 1 0 -4.370304 -0.970577 -1.061664 21 1 0 -4.598812 -0.700863 0.687518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8006266 0.4410736 0.3623641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.5130765727 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.18D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000029 -0.000227 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000602 -0.000157 0.001639 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.822874503 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014508 0.000006474 0.000371415 2 8 0.000316271 -0.000008241 -0.000414575 3 6 -0.000341292 0.000084442 0.000285955 4 6 0.000373318 -0.000495996 0.000653693 5 6 -0.000292741 -0.001243759 -0.001775802 6 6 0.006364150 0.006588433 0.004322350 7 6 -0.001978082 -0.001323029 -0.000082496 8 6 -0.000542979 -0.000442542 0.000357066 9 6 -0.000136468 0.000238191 -0.000002834 10 1 0.000058087 -0.000026106 -0.000052250 11 1 -0.000014971 0.000098267 -0.000192818 12 1 0.000374223 0.000347908 -0.000316626 13 1 -0.001634678 -0.001477763 -0.001028370 14 7 -0.005593631 -0.007841801 -0.003435697 15 8 0.001272817 0.002707234 0.002434937 16 8 0.002712854 0.002563368 0.000113246 17 1 -0.000336131 0.000291059 0.000337366 18 8 0.000433006 -0.000040947 0.000142607 19 1 0.000169250 -0.000009613 -0.000621088 20 1 -0.000105211 -0.000185830 -0.000575720 21 1 -0.000083285 0.000170250 -0.000520357 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841801 RMS 0.002021925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003831710 RMS 0.000925688 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00601 0.00934 0.01058 0.01355 Eigenvalues --- 0.01655 0.01748 0.01826 0.01971 0.02097 Eigenvalues --- 0.02168 0.02313 0.02678 0.03096 0.05353 Eigenvalues --- 0.07087 0.08198 0.10327 0.10672 0.14017 Eigenvalues --- 0.15979 0.15986 0.15992 0.16000 0.16004 Eigenvalues --- 0.16027 0.16864 0.19174 0.21178 0.21979 Eigenvalues --- 0.23443 0.24896 0.24974 0.24999 0.25000 Eigenvalues --- 0.25010 0.26988 0.31284 0.32609 0.34541 Eigenvalues --- 0.35205 0.35212 0.35579 0.35667 0.35739 Eigenvalues --- 0.35887 0.35938 0.36060 0.38276 0.42369 Eigenvalues --- 0.43349 0.49076 0.52378 0.61531 1.04127 Eigenvalues --- 1.05030 1.09759 RFO step: Lambda=-1.10657589D-03 EMin= 2.29907138D-03 Quartic linear search produced a step of 0.00578. Iteration 1 RMS(Cart)= 0.02795467 RMS(Int)= 0.00080795 Iteration 2 RMS(Cart)= 0.00071417 RMS(Int)= 0.00020380 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00020380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73465 0.00132 0.00000 0.00038 0.00038 2.73503 R2 2.04866 0.00001 0.00000 0.00067 0.00067 2.04934 R3 2.05536 -0.00002 0.00000 0.00079 0.00079 2.05615 R4 2.05526 -0.00002 0.00000 0.00071 0.00071 2.05597 R5 2.49087 0.00141 0.00000 -0.00050 -0.00050 2.49037 R6 2.85013 0.00128 0.00000 0.00658 0.00658 2.85670 R7 2.25723 0.00032 0.00000 -0.00468 -0.00468 2.25255 R8 2.57283 0.00067 0.00000 -0.00138 -0.00138 2.57145 R9 2.66148 0.00015 0.00000 -0.00059 -0.00072 2.66076 R10 2.75812 0.00196 0.00000 0.01208 0.01221 2.77032 R11 2.05457 -0.00044 0.00000 0.00065 0.00065 2.05522 R12 2.76668 0.00164 0.00000 0.01043 0.01056 2.77724 R13 2.10330 0.00048 0.00000 0.00706 0.00707 2.11037 R14 2.97260 -0.00297 -0.00002 -0.06483 -0.06486 2.90774 R15 2.56899 0.00039 0.00000 -0.00119 -0.00119 2.56780 R16 2.05001 -0.00030 0.00000 0.00079 0.00079 2.05079 R17 2.66305 0.00012 0.00000 0.00094 0.00081 2.66387 R18 2.04450 -0.00007 0.00000 0.00072 0.00072 2.04522 R19 2.05227 -0.00002 0.00000 0.00300 0.00301 2.05528 R20 2.25739 0.00271 0.00000 0.00088 0.00088 2.25827 R21 2.25496 0.00264 0.00000 0.00072 0.00072 2.25568 A1 1.83622 0.00074 0.00000 0.01208 0.01203 1.84825 A2 1.90348 0.00067 0.00000 0.00691 0.00688 1.91036 A3 1.90401 0.00057 0.00000 0.00547 0.00544 1.90945 A4 1.94624 -0.00063 0.00000 -0.00755 -0.00760 1.93864 A5 1.94698 -0.00061 0.00000 -0.00717 -0.00722 1.93977 A6 1.92418 -0.00063 0.00000 -0.00813 -0.00815 1.91602 A7 2.00091 0.00277 0.00000 0.01494 0.01494 2.01584 A8 1.94624 0.00051 0.00000 0.00684 0.00681 1.95305 A9 2.21691 0.00011 0.00000 0.00053 0.00050 2.21741 A10 2.12004 -0.00062 0.00000 -0.00739 -0.00743 2.11261 A11 2.05736 0.00042 0.00000 0.00399 0.00398 2.06134 A12 2.14280 -0.00047 0.00000 -0.00582 -0.00584 2.13696 A13 2.08207 0.00005 0.00000 0.00150 0.00150 2.08358 A14 2.08907 0.00036 0.00000 0.00017 0.00043 2.08950 A15 2.10319 -0.00004 0.00000 0.00184 0.00170 2.10489 A16 2.09015 -0.00032 0.00000 -0.00218 -0.00232 2.08783 A17 2.06580 -0.00120 0.00000 -0.00761 -0.00811 2.05768 A18 1.84196 -0.00046 -0.00001 -0.03480 -0.03575 1.80621 A19 1.96603 0.00087 0.00000 0.02057 0.02033 1.98636 A20 1.85096 -0.00048 -0.00001 -0.03476 -0.03569 1.81527 A21 1.96669 0.00076 0.00000 0.01884 0.01861 1.98530 A22 1.73025 0.00058 0.00001 0.03453 0.03512 1.76537 A23 2.08852 0.00061 0.00000 0.00553 0.00579 2.09431 A24 2.05938 -0.00066 0.00000 -0.00889 -0.00903 2.05035 A25 2.13456 0.00005 0.00000 0.00333 0.00320 2.13776 A26 2.08241 0.00000 0.00000 -0.00388 -0.00388 2.07853 A27 2.10785 0.00018 0.00000 0.00443 0.00442 2.11227 A28 2.09203 -0.00017 0.00000 -0.00089 -0.00091 2.09112 A29 2.14489 0.00027 0.00000 0.00367 0.00356 2.14845 A30 2.05588 -0.00021 0.00000 -0.00407 -0.00402 2.05186 A31 2.08187 -0.00005 0.00000 0.00055 0.00060 2.08247 A32 2.00465 0.00206 0.00000 0.02123 0.02109 2.02574 A33 2.00813 0.00185 0.00000 0.01944 0.01930 2.02743 A34 2.26906 -0.00383 -0.00001 -0.03919 -0.03934 2.22971 D1 3.14087 -0.00004 0.00000 -0.00610 -0.00611 3.13476 D2 -1.05258 -0.00002 0.00000 -0.00476 -0.00474 -1.05732 D3 1.04999 -0.00003 0.00000 -0.00717 -0.00719 1.04279 D4 3.14076 0.00004 0.00000 0.00945 0.00947 -3.13295 D5 -0.00184 -0.00002 0.00000 -0.00558 -0.00561 -0.00745 D6 -3.09322 -0.00004 0.00000 -0.00479 -0.00477 -3.09799 D7 0.00101 -0.00004 0.00000 -0.01292 -0.01292 -0.01191 D8 0.04931 0.00001 0.00000 0.00927 0.00928 0.05858 D9 -3.13965 0.00002 0.00000 0.00115 0.00113 -3.13852 D10 -3.08600 -0.00017 0.00000 -0.00127 -0.00120 -3.08720 D11 0.01300 -0.00011 0.00000 -0.00597 -0.00594 0.00706 D12 0.10125 -0.00015 0.00000 0.00677 0.00691 0.10816 D13 -3.08293 -0.00010 0.00000 0.00207 0.00216 -3.08076 D14 -3.11359 -0.00017 0.00000 -0.00030 -0.00022 -3.11381 D15 -0.00767 0.00000 0.00000 0.00472 0.00471 -0.00296 D16 -0.02000 -0.00016 0.00000 -0.00847 -0.00840 -0.02841 D17 3.08592 0.00001 0.00000 -0.00345 -0.00348 3.08244 D18 -0.17595 0.00065 0.00000 -0.00321 -0.00347 -0.17942 D19 1.89119 -0.00105 -0.00002 -0.07926 -0.07889 1.81231 D20 -2.52222 -0.00024 -0.00001 -0.04868 -0.04879 -2.57101 D21 3.00791 0.00059 0.00000 0.00135 0.00113 3.00903 D22 -1.20813 -0.00110 -0.00002 -0.07469 -0.07429 -1.28242 D23 0.66164 -0.00030 -0.00001 -0.04411 -0.04419 0.61745 D24 0.17224 -0.00065 0.00000 0.00255 0.00283 0.17507 D25 -3.00911 -0.00058 0.00000 0.00166 0.00190 -3.00721 D26 -1.89018 0.00104 0.00002 0.07885 0.07850 -1.81168 D27 1.21166 0.00112 0.00002 0.07796 0.07757 1.28922 D28 2.51822 0.00029 0.00001 0.04876 0.04887 2.56709 D29 -0.66313 0.00036 0.00001 0.04787 0.04793 -0.61519 D30 2.78497 -0.00070 0.00007 -0.00248 -0.00216 2.78280 D31 -0.40679 0.00058 -0.00007 0.02367 0.02385 -0.38294 D32 0.39258 -0.00062 0.00006 -0.03279 -0.03299 0.35960 D33 -2.79917 0.00066 -0.00007 -0.00664 -0.00697 -2.80615 D34 -1.55804 -0.00063 0.00007 -0.01747 -0.01739 -1.57543 D35 1.53339 0.00065 -0.00007 0.00868 0.00862 1.54201 D36 -0.09385 0.00019 0.00000 -0.00472 -0.00486 -0.09871 D37 3.09322 0.00017 0.00000 0.00394 0.00385 3.09707 D38 3.08928 0.00013 0.00000 -0.00351 -0.00360 3.08568 D39 -0.00684 0.00011 0.00000 0.00515 0.00511 -0.00172 D40 0.01632 0.00013 0.00000 0.00720 0.00712 0.02345 D41 -3.08909 -0.00004 0.00000 0.00221 0.00220 -3.08689 D42 3.11286 0.00016 0.00000 -0.00123 -0.00134 3.11152 D43 0.00744 -0.00002 0.00000 -0.00623 -0.00626 0.00118 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.092336 0.001800 NO RMS Displacement 0.027842 0.001200 NO Predicted change in Energy=-5.768779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009318 -0.017958 0.018853 2 8 0 -0.007435 -0.005456 1.466016 3 6 0 1.175201 0.021103 2.046872 4 6 0 1.063138 0.020292 3.554416 5 6 0 2.210031 0.098555 4.282534 6 6 0 2.148010 0.031458 5.745676 7 6 0 0.825887 0.112525 6.382306 8 6 0 -0.299031 0.039859 5.623572 9 6 0 -0.177836 0.007974 4.219496 10 1 0 -1.076825 0.001675 3.607394 11 1 0 -1.280844 0.056609 6.078651 12 1 0 0.795103 0.191243 7.464243 13 1 0 2.494759 -1.005300 5.973813 14 7 0 3.228428 0.868749 6.452265 15 8 0 3.006825 1.159602 7.589973 16 8 0 4.198669 1.128341 5.807238 17 1 0 3.176273 0.166320 3.787957 18 8 0 2.239204 0.028535 1.509567 19 1 0 -1.029836 -0.046640 -0.290002 20 1 0 0.501166 0.881541 -0.345674 21 1 0 0.546430 -0.897911 -0.328812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447314 0.000000 3 C 2.339587 1.317849 0.000000 4 C 3.689471 2.346956 1.511703 0.000000 5 C 4.799550 3.586188 2.464763 1.360751 0.000000 6 C 6.113341 4.791951 3.824607 2.445137 1.465992 7 C 6.416957 4.987810 4.350444 2.839324 2.514974 8 C 5.613492 4.168015 3.868655 2.477357 2.845562 9 C 4.204890 2.758781 2.559526 1.408013 2.390415 10 H 3.749362 2.393563 2.739931 2.140699 3.356876 11 H 6.196065 4.785585 4.721086 3.444900 3.926067 12 H 7.489663 6.054873 5.433353 3.922731 3.483372 13 H 6.527925 5.251752 4.267974 2.992468 2.039606 14 N 7.248290 6.008138 4.933734 3.715628 2.517551 15 O 8.227609 6.924303 5.947856 4.621869 3.563686 16 O 7.236716 6.150041 4.950524 4.016782 2.709218 17 H 4.926429 3.944226 2.656456 2.131011 1.087576 18 O 2.682681 2.247318 1.191996 2.358941 2.774004 19 H 1.084461 2.032388 3.213683 4.377736 5.605881 20 H 1.088069 2.080303 2.630391 4.033393 4.995357 21 H 1.087970 2.079579 2.623702 4.023623 5.002501 6 7 8 9 10 6 C 0.000000 7 C 1.469653 0.000000 8 C 2.450101 1.358822 0.000000 9 C 2.781966 2.386658 1.409657 0.000000 10 H 3.869457 3.366412 2.161340 1.087607 0.000000 11 H 3.445076 2.129236 1.082282 2.162279 2.480272 12 H 2.193025 1.085234 2.146653 3.392430 4.291309 13 H 1.116759 2.049764 3.003380 3.353672 4.401153 14 N 1.538709 2.519718 3.717091 4.162790 5.232620 15 O 2.326307 2.703946 4.006151 4.777910 5.820475 16 O 2.326401 3.569068 4.631181 4.788521 5.825763 17 H 2.215440 3.501122 3.932329 3.385461 4.260112 18 O 4.237092 5.074259 4.834025 3.631283 3.923983 19 H 6.821600 6.927390 5.959187 4.589604 3.897979 20 H 6.367047 6.779568 6.081171 4.697334 4.346374 21 H 6.350448 6.792509 6.084824 4.693857 4.351773 11 12 13 14 15 11 H 0.000000 12 H 2.499510 0.000000 13 H 3.923496 2.557719 0.000000 14 N 4.597031 2.721063 2.068635 0.000000 15 O 4.678119 2.417693 2.749725 1.195024 0.000000 16 O 5.589932 3.899753 2.735595 1.193656 2.144671 17 H 5.012505 4.380144 2.571988 2.755841 3.933274 18 O 5.767846 6.129442 4.589512 5.110263 6.232166 19 H 6.374434 7.969649 7.251012 8.026763 8.935528 20 H 6.717740 7.845872 6.889884 7.324623 8.326472 21 H 6.730945 7.872725 6.597772 7.503146 8.543656 16 17 18 19 20 16 O 0.000000 17 H 2.459323 0.000000 18 O 4.849644 2.467417 0.000000 19 H 8.117523 5.862292 3.732389 0.000000 20 H 7.182671 4.975405 2.681477 1.791253 0.000000 21 H 7.422644 4.999645 2.665224 1.791866 1.780108 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.385313 -0.224372 -0.239997 2 8 0 -3.063901 0.361988 -0.170937 3 6 0 -2.079455 -0.483315 0.059397 4 6 0 -0.740573 0.215295 0.127105 5 6 0 0.371846 -0.547084 0.308620 6 6 0 1.680586 0.098570 0.448138 7 6 0 1.772618 1.536177 0.157110 8 6 0 0.641194 2.265685 -0.027545 9 6 0 -0.603569 1.604685 -0.055441 10 1 0 -1.506434 2.177622 -0.254104 11 1 0 0.687798 3.332780 -0.202096 12 1 0 2.762447 1.980673 0.137295 13 1 0 1.889181 0.030557 1.543132 14 7 0 2.844725 -0.726150 -0.128269 15 8 0 3.840272 -0.118579 -0.388704 16 8 0 2.654858 -1.899497 -0.237910 17 1 0 0.293903 -1.628413 0.395077 18 8 0 -2.167142 -1.661060 0.220902 19 1 0 -5.066323 0.598983 -0.425382 20 1 0 -4.418161 -0.949415 -1.050631 21 1 0 -4.612174 -0.716402 0.703464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8161236 0.4380248 0.3599685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.1892872666 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000620 0.000137 -0.001517 Ang= -0.19 deg. 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) = -664.823153795 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001294821 0.000025096 -0.001093953 2 8 -0.002271389 0.000580633 0.000525379 3 6 -0.001327608 -0.002066367 0.001362186 4 6 -0.002331292 0.000467926 -0.000652078 5 6 0.001845120 0.000264195 0.000710220 6 6 -0.002194670 -0.000858351 -0.001832185 7 6 0.001128127 0.000356548 0.001748369 8 6 -0.000020952 -0.000066035 -0.001484702 9 6 -0.001592665 -0.000234621 -0.000199869 10 1 0.000743318 0.000019530 0.000661364 11 1 0.000468382 -0.000192956 0.000110370 12 1 0.000071418 0.000225627 -0.000389415 13 1 -0.000629906 -0.000457984 -0.000408942 14 7 0.002284124 0.002835808 0.001424691 15 8 -0.005629336 -0.000805396 0.007232654 16 8 0.004582196 -0.001039644 -0.007961450 17 1 -0.000384810 0.000236126 0.000491772 18 8 0.004049028 0.000728909 -0.002397136 19 1 -0.000069488 0.000008375 0.001098951 20 1 -0.000008722 0.000045893 0.000551215 21 1 -0.000005698 -0.000073312 0.000502558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961450 RMS 0.002021059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007795368 RMS 0.001621837 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.79D-04 DEPred=-5.77D-04 R= 4.84D-01 Trust test= 4.84D-01 RLast= 2.20D-01 DXMaxT set to 1.71D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00601 0.00907 0.00942 0.01405 Eigenvalues --- 0.01660 0.01754 0.01825 0.01970 0.02106 Eigenvalues --- 0.02164 0.02316 0.02678 0.03129 0.05404 Eigenvalues --- 0.06870 0.08412 0.10272 0.10577 0.15692 Eigenvalues --- 0.15974 0.15981 0.15994 0.16000 0.16022 Eigenvalues --- 0.16182 0.17923 0.19374 0.21400 0.22002 Eigenvalues --- 0.23435 0.24962 0.24992 0.25000 0.25005 Eigenvalues --- 0.25502 0.30588 0.31333 0.32615 0.34809 Eigenvalues --- 0.35205 0.35210 0.35582 0.35668 0.35785 Eigenvalues --- 0.35895 0.36029 0.36065 0.37987 0.42397 Eigenvalues --- 0.43387 0.49067 0.52330 0.61089 1.03894 Eigenvalues --- 1.05037 1.25604 RFO step: Lambda=-2.92002599D-04 EMin= 2.30060556D-03 Quartic linear search produced a step of -0.33118. Iteration 1 RMS(Cart)= 0.01188725 RMS(Int)= 0.00011201 Iteration 2 RMS(Cart)= 0.00016195 RMS(Int)= 0.00008397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73503 -0.00104 -0.00013 -0.00230 -0.00243 2.73260 R2 2.04934 -0.00025 -0.00022 -0.00018 -0.00040 2.04893 R3 2.05615 -0.00015 -0.00026 0.00007 -0.00020 2.05596 R4 2.05597 -0.00011 -0.00023 0.00011 -0.00013 2.05584 R5 2.49037 0.00023 0.00016 -0.00037 -0.00021 2.49016 R6 2.85670 -0.00042 -0.00218 0.00113 -0.00105 2.85565 R7 2.25255 0.00470 0.00155 0.00093 0.00248 2.25503 R8 2.57145 0.00085 0.00046 0.00028 0.00073 2.57218 R9 2.66076 0.00034 0.00024 0.00039 0.00068 2.66143 R10 2.77032 -0.00117 -0.00404 0.00185 -0.00224 2.76808 R11 2.05522 -0.00055 -0.00022 -0.00050 -0.00072 2.05450 R12 2.77724 -0.00085 -0.00350 0.00182 -0.00172 2.77552 R13 2.11037 0.00014 -0.00234 0.00291 0.00057 2.11094 R14 2.90774 0.00173 0.02148 -0.02014 0.00134 2.90908 R15 2.56780 0.00065 0.00039 0.00018 0.00058 2.56838 R16 2.05079 -0.00037 -0.00026 -0.00019 -0.00045 2.05034 R17 2.66387 -0.00040 -0.00027 -0.00005 -0.00027 2.66360 R18 2.04522 -0.00038 -0.00024 -0.00036 -0.00060 2.04462 R19 2.05528 -0.00099 -0.00100 -0.00053 -0.00153 2.05375 R20 2.25827 0.00774 -0.00029 0.00475 0.00445 2.26272 R21 2.25568 0.00780 -0.00024 0.00469 0.00445 2.26014 A1 1.84825 -0.00147 -0.00399 -0.00201 -0.00599 1.84226 A2 1.91036 -0.00044 -0.00228 0.00046 -0.00181 1.90855 A3 1.90945 -0.00035 -0.00180 0.00033 -0.00147 1.90799 A4 1.93864 0.00076 0.00252 0.00033 0.00285 1.94149 A5 1.93977 0.00074 0.00239 0.00046 0.00286 1.94262 A6 1.91602 0.00065 0.00270 0.00038 0.00309 1.91911 A7 2.01584 -0.00219 -0.00495 -0.00148 -0.00643 2.00941 A8 1.95305 -0.00188 -0.00226 -0.00224 -0.00476 1.94829 A9 2.21741 0.00060 -0.00017 0.00190 0.00146 2.21887 A10 2.11261 0.00129 0.00246 0.00088 0.00307 2.11568 A11 2.06134 -0.00084 -0.00132 -0.00074 -0.00205 2.05929 A12 2.13696 0.00083 0.00193 0.00011 0.00205 2.13901 A13 2.08358 0.00002 -0.00050 0.00068 0.00017 2.08375 A14 2.08950 -0.00022 -0.00014 -0.00167 -0.00192 2.08758 A15 2.10489 0.00037 -0.00056 0.00246 0.00194 2.10683 A16 2.08783 -0.00016 0.00077 -0.00114 -0.00032 2.08751 A17 2.05768 0.00077 0.00269 -0.00067 0.00216 2.05984 A18 1.80621 -0.00028 0.01184 -0.01527 -0.00312 1.80309 A19 1.98636 -0.00035 -0.00673 0.00702 0.00037 1.98673 A20 1.81527 -0.00026 0.01182 -0.01508 -0.00295 1.81231 A21 1.98530 -0.00029 -0.00616 0.00666 0.00058 1.98588 A22 1.76537 0.00036 -0.01163 0.01372 0.00190 1.76726 A23 2.09431 -0.00063 -0.00192 -0.00088 -0.00291 2.09140 A24 2.05035 0.00026 0.00299 -0.00210 0.00093 2.05129 A25 2.13776 0.00036 -0.00106 0.00273 0.00171 2.13948 A26 2.07853 0.00059 0.00129 0.00009 0.00136 2.07990 A27 2.11227 -0.00058 -0.00146 -0.00028 -0.00174 2.11053 A28 2.09112 0.00000 0.00030 0.00019 0.00050 2.09162 A29 2.14845 -0.00057 -0.00118 -0.00001 -0.00116 2.14730 A30 2.05186 0.00041 0.00133 -0.00036 0.00096 2.05282 A31 2.08247 0.00015 -0.00020 0.00035 0.00014 2.08261 A32 2.02574 -0.00379 -0.00699 -0.00266 -0.00960 2.01614 A33 2.02743 -0.00369 -0.00639 -0.00302 -0.00937 2.01806 A34 2.22971 0.00746 0.01303 0.00585 0.01892 2.24864 D1 3.13476 0.00001 0.00202 -0.00268 -0.00065 3.13411 D2 -1.05732 -0.00017 0.00157 -0.00320 -0.00163 -1.05895 D3 1.04279 0.00015 0.00238 -0.00225 0.00014 1.04293 D4 -3.13295 -0.00051 -0.00314 -0.01944 -0.02257 3.12766 D5 -0.00745 0.00046 0.00186 0.01982 0.02167 0.01422 D6 -3.09799 0.00038 0.00158 0.01793 0.01950 -3.07850 D7 -0.01191 0.00053 0.00428 0.01905 0.02334 0.01142 D8 0.05858 -0.00052 -0.00307 -0.01866 -0.02174 0.03685 D9 -3.13852 -0.00036 -0.00037 -0.01753 -0.01790 3.12677 D10 -3.08720 0.00025 0.00040 0.00894 0.00930 -3.07790 D11 0.00706 0.00007 0.00197 0.00037 0.00231 0.00937 D12 0.10816 0.00007 -0.00229 0.00787 0.00552 0.11368 D13 -3.08076 -0.00010 -0.00072 -0.00071 -0.00147 -3.08223 D14 -3.11381 -0.00007 0.00007 -0.00010 -0.00007 -3.11388 D15 -0.00296 -0.00006 -0.00156 -0.00063 -0.00220 -0.00516 D16 -0.02841 0.00007 0.00278 0.00099 0.00375 -0.02466 D17 3.08244 0.00007 0.00115 0.00046 0.00162 3.08407 D18 -0.17942 -0.00029 0.00115 -0.01577 -0.01454 -0.19397 D19 1.81231 -0.00042 0.02613 -0.04526 -0.01926 1.79304 D20 -2.57101 -0.00030 0.01616 -0.03480 -0.01861 -2.58962 D21 3.00903 -0.00013 -0.00037 -0.00738 -0.00769 3.00134 D22 -1.28242 -0.00027 0.02460 -0.03687 -0.01241 -1.29483 D23 0.61745 -0.00014 0.01464 -0.02642 -0.01176 0.60568 D24 0.17507 0.00025 -0.00094 0.01539 0.01436 0.18943 D25 -3.00721 0.00011 -0.00063 0.00849 0.00779 -2.99942 D26 -1.81168 0.00039 -0.02600 0.04505 0.01918 -1.79250 D27 1.28922 0.00025 -0.02569 0.03815 0.01260 1.30182 D28 2.56709 0.00023 -0.01618 0.03456 0.01835 2.58543 D29 -0.61519 0.00010 -0.01587 0.02766 0.01177 -0.60342 D30 2.78280 0.00052 0.00072 0.00212 0.00274 2.78554 D31 -0.38294 -0.00002 -0.00790 0.00905 0.00106 -0.38188 D32 0.35960 0.00004 0.01092 -0.01287 -0.00185 0.35774 D33 -2.80615 -0.00049 0.00231 -0.00594 -0.00353 -2.80968 D34 -1.57543 0.00026 0.00576 -0.00545 0.00031 -1.57512 D35 1.54201 -0.00027 -0.00286 0.00149 -0.00137 1.54064 D36 -0.09871 -0.00004 0.00161 -0.00693 -0.00526 -0.10397 D37 3.09707 -0.00020 -0.00128 -0.00694 -0.00817 3.08890 D38 3.08568 0.00010 0.00119 0.00045 0.00169 3.08736 D39 -0.00172 -0.00006 -0.00169 0.00044 -0.00123 -0.00295 D40 0.02345 -0.00006 -0.00236 -0.00151 -0.00383 0.01961 D41 -3.08689 -0.00007 -0.00073 -0.00096 -0.00169 -3.08858 D42 3.11152 0.00008 0.00044 -0.00152 -0.00102 3.11050 D43 0.00118 0.00007 0.00207 -0.00096 0.00112 0.00230 Item Value Threshold Converged? Maximum Force 0.007795 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.047865 0.001800 NO RMS Displacement 0.011938 0.001200 NO Predicted change in Energy=-2.385763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013414 -0.011525 0.023544 2 8 0 -0.008091 -0.016168 1.469405 3 6 0 1.176337 -0.001270 2.046763 4 6 0 1.061395 0.012169 3.553472 5 6 0 2.208245 0.103992 4.280800 6 6 0 2.145202 0.039200 5.742813 7 6 0 0.825261 0.126329 6.381068 8 6 0 -0.299357 0.040124 5.622760 9 6 0 -0.179656 -0.004900 4.219060 10 1 0 -1.078566 -0.023654 3.608535 11 1 0 -1.280193 0.053425 6.079307 12 1 0 0.795746 0.213918 7.462119 13 1 0 2.483151 -1.001227 5.968924 14 7 0 3.232520 0.868627 6.449634 15 8 0 3.003402 1.154948 7.589479 16 8 0 4.202335 1.115473 5.794674 17 1 0 3.174509 0.174284 3.787456 18 8 0 2.240335 0.028822 1.507326 19 1 0 -1.026447 -0.033028 -0.282755 20 1 0 0.508872 0.891519 -0.326746 21 1 0 0.548222 -0.889940 -0.331282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446028 0.000000 3 C 2.333647 1.317738 0.000000 4 C 3.682284 2.342635 1.511147 0.000000 5 C 4.791122 3.581972 2.463095 1.361140 0.000000 6 C 6.103862 4.785578 3.821142 2.443068 1.464806 7 C 6.410632 4.983895 4.350372 2.839734 2.514810 8 C 5.608183 4.163937 3.868740 2.476769 2.844821 9 C 4.199961 2.755025 2.560782 1.408370 2.391180 10 H 3.747629 2.392039 2.743031 2.140969 3.357285 11 H 6.192729 4.782707 4.722176 3.444500 3.925097 12 H 7.482998 6.050761 5.432977 3.922855 3.482532 13 H 6.513574 5.236630 4.253354 2.980397 2.036380 14 N 7.240990 6.007254 4.936586 3.719551 2.517469 15 O 8.218519 6.920687 5.949514 4.622412 3.561481 16 O 7.219634 6.141356 4.944757 4.013199 2.700241 17 H 4.918747 3.941900 2.655847 2.132200 1.087195 18 O 2.676267 2.249195 1.193310 2.361544 2.774678 19 H 1.084248 2.026671 3.206231 4.367810 5.595358 20 H 1.087965 2.077812 2.622236 4.016793 4.973685 21 H 1.087903 2.077363 2.615217 4.021003 5.001487 6 7 8 9 10 6 C 0.000000 7 C 1.468743 0.000000 8 C 2.447506 1.359127 0.000000 9 C 2.780060 2.387752 1.409514 0.000000 10 H 3.866753 3.366599 2.160634 1.086799 0.000000 11 H 3.441913 2.128218 1.081966 2.162198 2.480183 12 H 2.192618 1.084995 2.147719 3.393630 4.291806 13 H 1.117060 2.046911 2.991085 3.338447 4.383254 14 N 1.539417 2.520041 3.720792 4.169107 5.239606 15 O 2.321977 2.694924 4.002379 4.778790 5.822327 16 O 2.322250 3.567477 4.631540 4.789534 5.827926 17 H 2.213852 3.499727 3.931168 3.386563 4.261436 18 O 4.236568 5.075953 4.836007 3.634693 3.928477 19 H 6.809702 6.918146 5.950556 4.580849 3.891649 20 H 6.343782 6.758726 6.064217 4.684227 4.340959 21 H 6.348880 6.794497 6.085560 4.692410 4.349603 11 12 13 14 15 11 H 0.000000 12 H 2.499490 0.000000 13 H 3.909889 2.559989 0.000000 14 N 4.600682 2.718756 2.070987 0.000000 15 O 4.673667 2.403228 2.746989 1.197381 0.000000 16 O 5.591697 3.898463 2.732466 1.196012 2.158778 17 H 5.011143 4.377583 2.572664 2.751848 3.930186 18 O 5.770419 6.130306 4.585392 5.110393 6.232417 19 H 6.367706 7.960178 7.234512 8.017284 8.923174 20 H 6.703780 7.823544 6.864089 7.303294 8.304137 21 H 6.732659 7.875079 6.591580 7.501922 8.540956 16 17 18 19 20 16 O 0.000000 17 H 2.443601 0.000000 18 O 4.838555 2.468367 0.000000 19 H 8.099034 5.853001 3.725597 0.000000 20 H 7.152874 4.954463 2.665713 1.792742 0.000000 21 H 7.409559 4.999396 2.662301 1.793387 1.781899 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.377101 -0.226534 -0.250432 2 8 0 -3.060894 0.366040 -0.164096 3 6 0 -2.080625 -0.480846 0.077337 4 6 0 -0.741789 0.217786 0.132060 5 6 0 0.371495 -0.547147 0.299931 6 6 0 1.679053 0.098426 0.438426 7 6 0 1.774393 1.534138 0.143724 8 6 0 0.641873 2.265824 -0.027331 9 6 0 -0.604803 1.608367 -0.044079 10 1 0 -1.507655 2.183984 -0.230239 11 1 0 0.689887 3.333335 -0.196932 12 1 0 2.765054 1.975797 0.116474 13 1 0 1.881375 0.036818 1.535282 14 7 0 2.845305 -0.730638 -0.129302 15 8 0 3.839548 -0.114464 -0.385297 16 8 0 2.644561 -1.905493 -0.228620 17 1 0 0.294924 -1.628483 0.382654 18 8 0 -2.167504 -1.662996 0.215043 19 1 0 -5.054984 0.597651 -0.442232 20 1 0 -4.394657 -0.948771 -1.063902 21 1 0 -4.611743 -0.720657 0.689951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8139034 0.4390132 0.3603751 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.3745251348 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.24D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000066 0.000218 Ang= 0.03 deg. 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) = -664.823372245 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179889 -0.000099040 -0.001172063 2 8 -0.000880254 -0.001177593 0.000355704 3 6 -0.000553738 0.003970288 0.001591029 4 6 -0.001353575 -0.001362962 -0.000335299 5 6 0.001056913 -0.000541293 0.000658487 6 6 -0.001727884 0.000238198 -0.001373639 7 6 0.000770329 -0.000403998 0.001024916 8 6 -0.000117377 0.000018278 -0.001204326 9 6 -0.000675464 -0.000089871 -0.000007066 10 1 0.000331116 -0.000084214 0.000336431 11 1 0.000181834 -0.000004013 0.000059956 12 1 -0.000043230 0.000186292 -0.000332470 13 1 -0.000461966 -0.000383873 -0.000322027 14 7 -0.000013500 0.000559660 -0.000005899 15 8 -0.000477302 0.000322234 0.002752676 16 8 0.002350637 0.000210443 -0.001565710 17 1 -0.000305637 0.000154228 0.000252233 18 8 0.001857059 -0.001504310 -0.001193249 19 1 0.000009507 -0.000032095 0.000199305 20 1 -0.000027162 -0.000052228 0.000214785 21 1 -0.000100194 0.000075870 0.000066225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970288 RMS 0.000985328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002801638 RMS 0.000626033 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.18D-04 DEPred=-2.39D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 2.8816D-01 2.3910D-01 Trust test= 9.16D-01 RLast= 7.97D-02 DXMaxT set to 2.39D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00547 0.00602 0.00936 0.01656 Eigenvalues --- 0.01752 0.01820 0.01969 0.02107 0.02149 Eigenvalues --- 0.02310 0.02678 0.02991 0.03122 0.05693 Eigenvalues --- 0.06869 0.08513 0.10287 0.10619 0.15845 Eigenvalues --- 0.15950 0.15978 0.15986 0.15994 0.16023 Eigenvalues --- 0.16054 0.19355 0.19493 0.21500 0.21956 Eigenvalues --- 0.23423 0.24903 0.24987 0.24993 0.25000 Eigenvalues --- 0.25522 0.30808 0.31361 0.32547 0.34601 Eigenvalues --- 0.35206 0.35216 0.35581 0.35666 0.35748 Eigenvalues --- 0.35896 0.35949 0.36040 0.38852 0.42489 Eigenvalues --- 0.43376 0.49082 0.52647 0.61666 1.03714 Eigenvalues --- 1.05043 1.09610 RFO step: Lambda=-3.16136697D-04 EMin= 2.30109219D-03 Quartic linear search produced a step of -0.07441. Iteration 1 RMS(Cart)= 0.03355634 RMS(Int)= 0.00048123 Iteration 2 RMS(Cart)= 0.00088624 RMS(Int)= 0.00013254 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73260 0.00070 0.00018 -0.00286 -0.00268 2.72992 R2 2.04893 -0.00007 0.00003 -0.00032 -0.00029 2.04864 R3 2.05596 -0.00012 0.00001 -0.00011 -0.00010 2.05586 R4 2.05584 -0.00013 0.00001 -0.00010 -0.00009 2.05575 R5 2.49016 0.00089 0.00002 -0.00047 -0.00046 2.48971 R6 2.85565 -0.00003 0.00008 -0.00040 -0.00032 2.85533 R7 2.25503 0.00216 -0.00018 0.00216 0.00197 2.25700 R8 2.57218 0.00089 -0.00005 0.00091 0.00086 2.57304 R9 2.66143 -0.00011 -0.00005 0.00027 0.00021 2.66165 R10 2.76808 -0.00054 0.00017 -0.00104 -0.00087 2.76722 R11 2.05450 -0.00038 0.00005 -0.00071 -0.00065 2.05385 R12 2.77552 -0.00037 0.00013 -0.00046 -0.00032 2.77520 R13 2.11094 0.00015 -0.00004 0.00327 0.00323 2.11417 R14 2.90908 0.00245 -0.00010 -0.01260 -0.01270 2.89637 R15 2.56838 0.00068 -0.00004 0.00077 0.00073 2.56910 R16 2.05034 -0.00032 0.00003 -0.00040 -0.00037 2.04998 R17 2.66360 -0.00048 0.00002 -0.00070 -0.00069 2.66290 R18 2.04462 -0.00014 0.00004 -0.00055 -0.00051 2.04411 R19 2.05375 -0.00046 0.00011 -0.00134 -0.00123 2.05252 R20 2.26272 0.00280 -0.00033 0.00623 0.00590 2.26862 R21 2.26014 0.00280 -0.00033 0.00618 0.00585 2.26599 A1 1.84226 -0.00026 0.00045 -0.00495 -0.00451 1.83774 A2 1.90855 -0.00024 0.00013 -0.00222 -0.00209 1.90646 A3 1.90799 0.00006 0.00011 -0.00066 -0.00055 1.90744 A4 1.94149 0.00018 -0.00021 0.00253 0.00231 1.94380 A5 1.94262 0.00008 -0.00021 0.00228 0.00206 1.94469 A6 1.91911 0.00014 -0.00023 0.00259 0.00236 1.92147 A7 2.00941 0.00003 0.00048 -0.00603 -0.00555 2.00387 A8 1.94829 -0.00027 0.00035 -0.00353 -0.00392 1.94437 A9 2.21887 -0.00012 -0.00011 0.00194 0.00108 2.21996 A10 2.11568 0.00044 -0.00023 0.00329 0.00232 2.11800 A11 2.05929 -0.00040 0.00015 -0.00266 -0.00250 2.05679 A12 2.13901 0.00041 -0.00015 0.00185 0.00171 2.14071 A13 2.08375 -0.00001 -0.00001 0.00079 0.00076 2.08451 A14 2.08758 0.00013 0.00014 -0.00283 -0.00270 2.08489 A15 2.10683 0.00001 -0.00014 0.00336 0.00320 2.11003 A16 2.08751 -0.00015 0.00002 -0.00096 -0.00095 2.08656 A17 2.05984 0.00001 -0.00016 0.00151 0.00123 2.06107 A18 1.80309 -0.00023 0.00023 -0.01649 -0.01633 1.78676 A19 1.98673 0.00009 -0.00003 0.00702 0.00692 1.99365 A20 1.81231 -0.00020 0.00022 -0.01574 -0.01559 1.79672 A21 1.98588 0.00015 -0.00004 0.00718 0.00706 1.99294 A22 1.76726 0.00009 -0.00014 0.01162 0.01156 1.77883 A23 2.09140 -0.00020 0.00022 -0.00337 -0.00316 2.08824 A24 2.05129 0.00016 -0.00007 -0.00029 -0.00038 2.05091 A25 2.13948 0.00004 -0.00013 0.00325 0.00311 2.14258 A26 2.07990 0.00045 -0.00010 0.00151 0.00139 2.08129 A27 2.11053 -0.00036 0.00013 -0.00194 -0.00181 2.10873 A28 2.09162 -0.00009 -0.00004 0.00054 0.00051 2.09213 A29 2.14730 -0.00036 0.00009 -0.00115 -0.00109 2.14620 A30 2.05282 0.00028 -0.00007 0.00066 0.00060 2.05343 A31 2.08261 0.00009 -0.00001 0.00041 0.00041 2.08302 A32 2.01614 -0.00006 0.00071 -0.00561 -0.00490 2.01125 A33 2.01806 -0.00017 0.00070 -0.00611 -0.00542 2.01264 A34 2.24864 0.00021 -0.00141 0.01184 0.01043 2.25906 D1 3.13411 0.00001 0.00005 -0.00218 -0.00214 3.13197 D2 -1.05895 -0.00005 0.00012 -0.00315 -0.00302 -1.06197 D3 1.04293 0.00002 -0.00001 -0.00174 -0.00175 1.04118 D4 3.12766 0.00100 0.00168 0.03477 0.03643 -3.11910 D5 0.01422 -0.00101 -0.00161 -0.03471 -0.03630 -0.02207 D6 -3.07850 -0.00092 -0.00145 -0.03048 -0.03193 -3.11043 D7 0.01142 -0.00094 -0.00174 -0.03088 -0.03262 -0.02119 D8 0.03685 0.00095 0.00162 0.03427 0.03589 0.07274 D9 3.12677 0.00093 0.00133 0.03387 0.03520 -3.12122 D10 -3.07790 -0.00010 -0.00069 0.00785 0.00716 -3.07074 D11 0.00937 -0.00008 -0.00017 -0.00143 -0.00161 0.00776 D12 0.11368 -0.00010 -0.00041 0.00820 0.00778 0.12147 D13 -3.08223 -0.00008 0.00011 -0.00108 -0.00099 -3.08322 D14 -3.11388 0.00009 0.00001 0.00578 0.00578 -3.10810 D15 -0.00516 0.00010 0.00016 0.00304 0.00320 -0.00195 D16 -0.02466 0.00006 -0.00028 0.00528 0.00499 -0.01967 D17 3.08407 0.00007 -0.00012 0.00254 0.00242 3.08648 D18 -0.19397 0.00011 0.00108 -0.02133 -0.02027 -0.21424 D19 1.79304 -0.00029 0.00143 -0.05135 -0.04988 1.74317 D20 -2.58962 -0.00027 0.00139 -0.04404 -0.04267 -2.63229 D21 3.00134 0.00009 0.00057 -0.01229 -0.01175 2.98959 D22 -1.29483 -0.00031 0.00092 -0.04232 -0.04136 -1.33619 D23 0.60568 -0.00030 0.00088 -0.03500 -0.03415 0.57154 D24 0.18943 -0.00012 -0.00107 0.02138 0.02033 0.20977 D25 -2.99942 -0.00012 -0.00058 0.01187 0.01132 -2.98810 D26 -1.79250 0.00030 -0.00143 0.05188 0.05040 -1.74210 D27 1.30182 0.00030 -0.00094 0.04236 0.04139 1.34322 D28 2.58543 0.00024 -0.00137 0.04402 0.04267 2.62810 D29 -0.60342 0.00024 -0.00088 0.03450 0.03365 -0.56977 D30 2.78554 0.00040 -0.00020 0.00875 0.00858 2.79412 D31 -0.38188 -0.00005 -0.00008 0.01321 0.01315 -0.36873 D32 0.35774 0.00009 0.00014 -0.01049 -0.01037 0.34737 D33 -2.80968 -0.00036 0.00026 -0.00603 -0.00579 -2.81547 D34 -1.57512 0.00021 -0.00002 -0.00135 -0.00138 -1.57650 D35 1.54064 -0.00024 0.00010 0.00310 0.00320 1.54384 D36 -0.10397 0.00007 0.00039 -0.00828 -0.00788 -0.11186 D37 3.08890 -0.00001 0.00061 -0.01067 -0.01005 3.07884 D38 3.08736 0.00006 -0.00013 0.00185 0.00173 3.08910 D39 -0.00295 -0.00001 0.00009 -0.00054 -0.00044 -0.00339 D40 0.01961 -0.00003 0.00029 -0.00520 -0.00491 0.01470 D41 -3.08858 -0.00004 0.00013 -0.00242 -0.00229 -3.09087 D42 3.11050 0.00003 0.00008 -0.00291 -0.00283 3.10767 D43 0.00230 0.00002 -0.00008 -0.00013 -0.00021 0.00209 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.125583 0.001800 NO RMS Displacement 0.033570 0.001200 NO Predicted change in Energy=-1.638999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016047 -0.040437 0.026475 2 8 0 -0.010505 -0.009829 1.470517 3 6 0 1.174008 0.050991 2.044126 4 6 0 1.057964 0.047651 3.550637 5 6 0 2.205488 0.144421 4.277109 6 6 0 2.143005 0.054705 5.737370 7 6 0 0.824921 0.138264 6.379541 8 6 0 -0.299660 0.047475 5.621025 9 6 0 -0.182252 0.011258 4.217244 10 1 0 -1.081315 -0.013296 3.608308 11 1 0 -1.279221 0.048590 6.079857 12 1 0 0.798650 0.217992 7.461088 13 1 0 2.446750 -1.005452 5.925645 14 7 0 3.245643 0.833561 6.463128 15 8 0 3.018294 1.090673 7.613525 16 8 0 4.218684 1.077252 5.806115 17 1 0 3.171428 0.228639 3.786082 18 8 0 2.238636 0.061443 1.502889 19 1 0 -1.022895 -0.099484 -0.277463 20 1 0 0.486047 0.868630 -0.342646 21 1 0 0.576918 -0.911930 -0.304218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444610 0.000000 3 C 2.328121 1.317497 0.000000 4 C 3.676013 2.339194 1.510977 0.000000 5 C 4.784947 3.579299 2.461482 1.361594 0.000000 6 C 6.094860 4.779938 3.818248 2.441140 1.464347 7 C 6.406845 4.981805 4.350322 2.839932 2.515198 8 C 5.604141 4.160963 3.868581 2.475813 2.844516 9 C 4.195776 2.752172 2.561925 1.408483 2.392199 10 H 3.746261 2.390982 2.745410 2.140923 3.357862 11 H 6.191048 4.781116 4.722866 3.443746 3.924573 12 H 7.480156 6.049263 5.432519 3.922740 3.481713 13 H 6.452890 5.184355 4.219258 2.945916 2.024373 14 N 7.254286 6.019965 4.942840 3.726419 2.517045 15 O 8.237489 6.936950 5.958232 4.630102 3.561982 16 O 7.232954 6.153470 4.947304 4.017140 2.694623 17 H 4.915636 3.942513 2.656248 2.134226 1.086849 18 O 2.670221 2.250503 1.194353 2.363779 2.775659 19 H 1.084096 2.021980 3.199812 4.359583 5.588029 20 H 1.087912 2.075045 2.615053 4.019794 4.982278 21 H 1.087858 2.075702 2.607384 4.001513 4.975608 6 7 8 9 10 6 C 0.000000 7 C 1.468574 0.000000 8 C 2.445445 1.359511 0.000000 9 C 2.778398 2.388736 1.409148 0.000000 10 H 3.864423 3.366963 2.160025 1.086149 0.000000 11 H 3.439326 2.127267 1.081697 2.161958 2.480232 12 H 2.192067 1.084800 2.149696 3.395208 4.293213 13 H 1.118768 2.035789 2.957062 3.296057 4.336089 14 N 1.532694 2.519984 3.727766 4.179790 5.252593 15 O 2.315020 2.690852 4.008383 4.789923 5.836720 16 O 2.314902 3.567652 4.637901 4.798864 5.840345 17 H 2.212562 3.498613 3.930431 3.388263 4.263327 18 O 4.235566 5.078014 4.837581 3.637436 3.931978 19 H 6.798890 6.912788 5.944479 4.573984 3.887165 20 H 6.354099 6.770234 6.070997 4.687676 4.341020 21 H 6.315679 6.770306 6.066082 4.676776 4.343402 11 12 13 14 15 11 H 0.000000 12 H 2.500809 0.000000 13 H 3.875261 2.563325 0.000000 14 N 4.608413 2.713416 2.075834 0.000000 15 O 4.680461 2.389901 2.751244 1.200503 0.000000 16 O 5.600003 3.895369 2.737096 1.199108 2.169757 17 H 5.010199 4.374456 2.574077 2.745544 3.926305 18 O 5.772705 6.131738 4.554377 5.119980 6.245562 19 H 6.364208 7.956380 7.165038 8.032842 8.945131 20 H 6.710975 7.837048 6.829935 7.344056 8.352379 21 H 6.717460 7.850215 6.505092 7.481030 8.524165 16 17 18 19 20 16 O 0.000000 17 H 2.428461 0.000000 18 O 4.844606 2.472049 0.000000 19 H 8.115957 5.849137 3.719292 0.000000 20 H 7.196065 4.966614 2.670041 1.793990 0.000000 21 H 7.386167 4.976237 2.640908 1.794488 1.783291 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381285 -0.224066 -0.196989 2 8 0 -3.064254 0.367732 -0.151119 3 6 0 -2.079873 -0.487795 0.035610 4 6 0 -0.743840 0.214805 0.102108 5 6 0 0.370941 -0.551814 0.255389 6 6 0 1.674420 0.096382 0.413808 7 6 0 1.771035 1.533853 0.129109 8 6 0 0.636360 2.266109 -0.027683 9 6 0 -0.609849 1.608695 -0.049351 10 1 0 -1.513421 2.186162 -0.222002 11 1 0 0.683824 3.335917 -0.180413 12 1 0 2.761975 1.974670 0.106533 13 1 0 1.832919 0.048836 1.520271 14 7 0 2.854934 -0.728429 -0.110812 15 8 0 3.854081 -0.103659 -0.340103 16 8 0 2.653325 -1.906238 -0.210716 17 1 0 0.299227 -1.634365 0.320066 18 8 0 -2.169036 -1.669055 0.187772 19 1 0 -5.062849 0.606061 -0.344036 20 1 0 -4.429249 -0.927890 -1.025170 21 1 0 -4.577351 -0.737646 0.741748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8248878 0.4384256 0.3593092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.3766101204 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.26D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000568 0.000128 -0.000510 Ang= -0.09 deg. 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) = -664.823305753 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719478 0.000132599 -0.001442552 2 8 0.000027319 0.001613064 0.000362486 3 6 0.000483309 -0.005509704 0.001982201 4 6 -0.000748045 0.001875103 -0.000234816 5 6 0.000638904 -0.000749632 0.001144584 6 6 -0.003140767 -0.000771924 -0.002130722 7 6 0.001121791 -0.000733174 0.000541101 8 6 -0.000208556 -0.000068611 -0.001072328 9 6 0.000079522 0.000233435 0.000061616 10 1 0.000000952 -0.000162773 0.000099510 11 1 -0.000067961 0.000146510 0.000042698 12 1 -0.000218978 0.000076340 -0.000237101 13 1 0.000182296 0.000001326 0.000165067 14 7 -0.000167367 0.000968771 -0.000140832 15 8 0.003265320 0.000399328 -0.001530959 16 8 -0.000100881 0.000431630 0.003543701 17 1 -0.000241441 0.000045418 0.000005648 18 8 -0.000000748 0.002173628 -0.000226034 19 1 0.000100984 0.000019152 -0.000549587 20 1 -0.000145428 -0.000229599 -0.000273082 21 1 -0.000140744 0.000109113 -0.000110599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509704 RMS 0.001241573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004464100 RMS 0.000927573 Search for a local minimum. Step number 7 out of a maximum of 108 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 3 2 4 5 6 7 DE= 6.65D-05 DEPred=-1.64D-04 R=-4.06D-01 Trust test=-4.06D-01 RLast= 1.58D-01 DXMaxT set to 1.20D-01 ITU= -1 1 0 0 -1 1 0 Eigenvalues --- 0.00230 0.00453 0.00602 0.00936 0.01658 Eigenvalues --- 0.01754 0.01835 0.01973 0.02108 0.02161 Eigenvalues --- 0.02308 0.02678 0.02869 0.05426 0.06208 Eigenvalues --- 0.06812 0.08312 0.10301 0.10652 0.15844 Eigenvalues --- 0.15943 0.15978 0.15990 0.16023 0.16038 Eigenvalues --- 0.16078 0.18963 0.19551 0.21490 0.21909 Eigenvalues --- 0.23413 0.24897 0.24980 0.25000 0.25004 Eigenvalues --- 0.25482 0.31197 0.32452 0.33828 0.34897 Eigenvalues --- 0.35206 0.35229 0.35585 0.35666 0.35739 Eigenvalues --- 0.35869 0.35940 0.36046 0.40888 0.43302 Eigenvalues --- 0.43555 0.49085 0.52839 0.61929 1.04243 Eigenvalues --- 1.05030 1.09045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.50995146D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41536 0.58464 Iteration 1 RMS(Cart)= 0.01529724 RMS(Int)= 0.00010305 Iteration 2 RMS(Cart)= 0.00019987 RMS(Int)= 0.00003798 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72992 0.00236 0.00157 0.00227 0.00383 2.73375 R2 2.04864 0.00005 0.00017 -0.00009 0.00008 2.04872 R3 2.05586 -0.00016 0.00006 -0.00031 -0.00025 2.05561 R4 2.05575 -0.00013 0.00005 -0.00029 -0.00024 2.05551 R5 2.48971 0.00158 0.00027 0.00132 0.00158 2.49129 R6 2.85533 0.00023 0.00019 -0.00004 0.00015 2.85548 R7 2.25700 0.00012 -0.00115 0.00125 0.00010 2.25710 R8 2.57304 0.00102 -0.00050 0.00144 0.00094 2.57398 R9 2.66165 -0.00052 -0.00012 -0.00031 -0.00042 2.66122 R10 2.76722 -0.00037 0.00051 -0.00141 -0.00091 2.76631 R11 2.05385 -0.00021 0.00038 -0.00070 -0.00031 2.05353 R12 2.77520 -0.00040 0.00019 -0.00116 -0.00098 2.77422 R13 2.11417 0.00007 -0.00189 0.00044 -0.00144 2.11272 R14 2.89637 0.00396 0.00743 0.00955 0.01697 2.91335 R15 2.56910 0.00080 -0.00042 0.00110 0.00068 2.56978 R16 2.04998 -0.00023 0.00022 -0.00060 -0.00039 2.04959 R17 2.66290 -0.00051 0.00040 -0.00080 -0.00038 2.66252 R18 2.04411 0.00008 0.00030 -0.00017 0.00012 2.04423 R19 2.05252 -0.00005 0.00072 -0.00080 -0.00008 2.05244 R20 2.26862 -0.00199 -0.00345 0.00132 -0.00213 2.26649 R21 2.26599 -0.00194 -0.00342 0.00133 -0.00209 2.26389 A1 1.83774 0.00076 0.00264 -0.00016 0.00248 1.84022 A2 1.90646 0.00037 0.00122 -0.00034 0.00088 1.90734 A3 1.90744 0.00003 0.00032 -0.00004 0.00029 1.90772 A4 1.94380 -0.00045 -0.00135 0.00014 -0.00121 1.94259 A5 1.94469 -0.00038 -0.00121 -0.00003 -0.00123 1.94345 A6 1.92147 -0.00027 -0.00138 0.00039 -0.00099 1.92048 A7 2.00387 0.00195 0.00324 0.00121 0.00445 2.00832 A8 1.94437 0.00104 0.00229 0.00005 0.00254 1.94691 A9 2.21996 -0.00064 -0.00063 -0.00092 -0.00135 2.21861 A10 2.11800 -0.00029 -0.00136 0.00082 -0.00034 2.11766 A11 2.05679 0.00004 0.00146 -0.00100 0.00046 2.05724 A12 2.14071 0.00008 -0.00100 0.00114 0.00014 2.14085 A13 2.08451 -0.00011 -0.00045 -0.00009 -0.00053 2.08398 A14 2.08489 0.00038 0.00158 0.00008 0.00165 2.08654 A15 2.11003 -0.00030 -0.00187 0.00021 -0.00166 2.10838 A16 2.08656 -0.00008 0.00055 -0.00029 0.00027 2.08683 A17 2.06107 -0.00036 -0.00072 0.00051 -0.00015 2.06092 A18 1.78676 0.00002 0.00954 -0.00388 0.00569 1.79245 A19 1.99365 0.00023 -0.00405 0.00261 -0.00140 1.99225 A20 1.79672 -0.00002 0.00912 -0.00369 0.00545 1.80218 A21 1.99294 0.00037 -0.00413 0.00308 -0.00100 1.99195 A22 1.77883 -0.00034 -0.00676 -0.00118 -0.00798 1.77084 A23 2.08824 0.00002 0.00185 -0.00132 0.00052 2.08876 A24 2.05091 0.00022 0.00022 0.00115 0.00138 2.05229 A25 2.14258 -0.00024 -0.00182 0.00014 -0.00167 2.14092 A26 2.08129 0.00035 -0.00081 0.00150 0.00070 2.08198 A27 2.10873 -0.00019 0.00106 -0.00129 -0.00024 2.10849 A28 2.09213 -0.00016 -0.00030 -0.00016 -0.00046 2.09168 A29 2.14620 -0.00023 0.00064 -0.00106 -0.00041 2.14579 A30 2.05343 0.00020 -0.00035 0.00099 0.00063 2.05406 A31 2.08302 0.00004 -0.00024 0.00008 -0.00016 2.08286 A32 2.01125 0.00224 0.00286 0.00144 0.00429 2.01554 A33 2.01264 0.00221 0.00317 0.00120 0.00436 2.01699 A34 2.25906 -0.00446 -0.00609 -0.00278 -0.00888 2.25018 D1 3.13197 -0.00001 0.00125 0.00022 0.00147 3.13344 D2 -1.06197 0.00007 0.00177 0.00012 0.00189 -1.06009 D3 1.04118 -0.00001 0.00102 0.00037 0.00139 1.04257 D4 -3.11910 -0.00146 -0.02130 0.00032 -0.02096 -3.14006 D5 -0.02207 0.00141 0.02122 -0.00112 0.02008 -0.00199 D6 -3.11043 0.00123 0.01867 -0.00251 0.01617 -3.09426 D7 -0.02119 0.00135 0.01907 -0.00145 0.01763 -0.00356 D8 0.07274 -0.00143 -0.02098 -0.00112 -0.02211 0.05062 D9 -3.12122 -0.00132 -0.02058 -0.00006 -0.02065 3.14132 D10 -3.07074 0.00002 -0.00418 0.00059 -0.00360 -3.07434 D11 0.00776 0.00008 0.00094 0.00058 0.00153 0.00929 D12 0.12147 -0.00009 -0.00455 -0.00048 -0.00503 0.11644 D13 -3.08322 -0.00003 0.00058 -0.00048 0.00010 -3.08312 D14 -3.10810 -0.00012 -0.00338 0.00178 -0.00160 -3.10970 D15 -0.00195 0.00000 -0.00187 0.00216 0.00029 -0.00166 D16 -0.01967 0.00000 -0.00292 0.00283 -0.00009 -0.01976 D17 3.08648 0.00011 -0.00141 0.00321 0.00180 3.08828 D18 -0.21424 0.00023 0.01185 -0.00213 0.00974 -0.20450 D19 1.74317 0.00005 0.02916 -0.00899 0.02015 1.76332 D20 -2.63229 -0.00025 0.02494 -0.01150 0.01346 -2.61883 D21 2.98959 0.00018 0.00687 -0.00214 0.00475 2.99434 D22 -1.33619 0.00001 0.02418 -0.00900 0.01516 -1.32103 D23 0.57154 -0.00029 0.01996 -0.01151 0.00847 0.58001 D24 0.20977 -0.00026 -0.01189 0.00232 -0.00958 0.20019 D25 -2.98810 -0.00016 -0.00662 0.00182 -0.00481 -2.99291 D26 -1.74210 -0.00010 -0.02947 0.00930 -0.02015 -1.76225 D27 1.34322 -0.00001 -0.02420 0.00880 -0.01538 1.32784 D28 2.62810 0.00016 -0.02494 0.01149 -0.01346 2.61464 D29 -0.56977 0.00026 -0.01968 0.01100 -0.00869 -0.57846 D30 2.79412 0.00047 -0.00501 0.00955 0.00451 2.79863 D31 -0.36873 -0.00031 -0.00769 0.00352 -0.00419 -0.37292 D32 0.34737 0.00032 0.00606 0.00164 0.00772 0.35509 D33 -2.81547 -0.00046 0.00339 -0.00439 -0.00099 -2.81646 D34 -1.57650 0.00039 0.00080 0.00538 0.00619 -1.57031 D35 1.54384 -0.00039 -0.00187 -0.00065 -0.00252 1.54132 D36 -0.11186 0.00008 0.00461 -0.00013 0.00448 -0.10738 D37 3.07884 0.00010 0.00588 -0.00149 0.00439 3.08323 D38 3.08910 -0.00004 -0.00101 0.00036 -0.00065 3.08845 D39 -0.00339 -0.00002 0.00026 -0.00099 -0.00074 -0.00413 D40 0.01470 0.00002 0.00287 -0.00245 0.00042 0.01512 D41 -3.09087 -0.00010 0.00134 -0.00286 -0.00152 -3.09239 D42 3.10767 0.00000 0.00165 -0.00114 0.00051 3.10818 D43 0.00209 -0.00012 0.00012 -0.00155 -0.00142 0.00067 Item Value Threshold Converged? Maximum Force 0.004464 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.057570 0.001800 NO RMS Displacement 0.015288 0.001200 NO Predicted change in Energy=-1.709390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014006 -0.027089 0.021269 2 8 0 -0.009633 -0.016236 1.467673 3 6 0 1.174701 0.023666 2.045397 4 6 0 1.057432 0.030054 3.551880 5 6 0 2.204831 0.126826 4.279482 6 6 0 2.142065 0.051138 5.740042 7 6 0 0.823742 0.135711 6.380402 8 6 0 -0.300699 0.044329 5.621105 9 6 0 -0.183118 0.000888 4.217747 10 1 0 -1.082172 -0.025564 3.608955 11 1 0 -1.280617 0.050347 6.079292 12 1 0 0.794899 0.221308 7.461229 13 1 0 2.459890 -1.000858 5.945530 14 7 0 3.245409 0.850884 6.461015 15 8 0 3.023468 1.116560 7.609345 16 8 0 4.219381 1.093391 5.806970 17 1 0 3.170635 0.205606 3.787651 18 8 0 2.239658 0.049182 1.505196 19 1 0 -1.025414 -0.069019 -0.284024 20 1 0 0.494788 0.880541 -0.336957 21 1 0 0.563385 -0.900546 -0.322846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446638 0.000000 3 C 2.333856 1.318334 0.000000 4 C 3.682013 2.341941 1.511054 0.000000 5 C 4.791219 3.581981 2.462305 1.362092 0.000000 6 C 6.102387 4.784086 3.819287 2.442320 1.463867 7 C 6.412546 4.985228 4.350631 2.840125 2.514230 8 C 5.609127 4.164059 3.868194 2.475160 2.843316 9 C 4.201199 2.755594 2.561893 1.408259 2.392065 10 H 3.751414 2.394894 2.746018 2.141088 3.358157 11 H 6.195296 4.784022 4.722458 3.443065 3.923457 12 H 7.484952 6.051976 5.432729 3.922819 3.481430 13 H 6.482857 5.207612 4.232303 2.959599 2.027916 14 N 7.258315 6.023343 4.946696 3.731497 2.523123 15 O 8.242796 6.942842 5.964048 4.637759 3.568995 16 O 7.239820 6.159978 4.956190 4.026666 2.706636 17 H 4.919765 3.942793 2.655617 2.133549 1.086683 18 O 2.676076 2.250555 1.194404 2.363671 2.775590 19 H 1.084139 2.025596 3.205511 4.366030 5.594499 20 H 1.087781 2.077339 2.621474 4.020317 4.980345 21 H 1.087731 2.077573 2.614660 4.015420 4.993121 6 7 8 9 10 6 C 0.000000 7 C 1.468056 0.000000 8 C 2.445667 1.359871 0.000000 9 C 2.779637 2.389355 1.408945 0.000000 10 H 3.865633 3.367407 2.159707 1.086106 0.000000 11 H 3.439453 2.127505 1.081762 2.161550 2.479457 12 H 2.192327 1.084595 2.148886 3.394889 4.292360 13 H 1.118004 2.039089 2.969599 3.312735 4.353961 14 N 1.541676 2.526350 3.732407 4.184440 5.256459 15 O 2.325143 2.703916 4.019062 4.798942 5.844984 16 O 2.325084 3.574401 4.643943 4.806370 5.847204 17 H 2.212159 3.497877 3.929087 3.387410 4.262832 18 O 4.235971 5.077394 4.836749 3.637321 3.932676 19 H 6.807109 6.919238 5.950513 4.580425 3.893635 20 H 6.350697 6.766527 6.068818 4.688142 4.344888 21 H 6.336919 6.787867 6.080295 4.689012 4.351151 11 12 13 14 15 11 H 0.000000 12 H 2.499348 0.000000 13 H 3.887713 2.561880 0.000000 14 N 4.612101 2.720624 2.076466 0.000000 15 O 4.690737 2.406228 2.751247 1.199376 0.000000 16 O 5.604648 3.901818 2.738774 1.198001 2.163169 17 H 5.008928 4.374876 2.572383 2.751154 3.931518 18 O 5.771887 6.131173 4.568112 5.120000 6.246141 19 H 6.369550 7.961581 7.198819 8.036274 8.950101 20 H 6.708915 7.831753 6.846234 7.333431 8.342280 21 H 6.729926 7.867908 6.549757 7.502101 8.546366 16 17 18 19 20 16 O 0.000000 17 H 2.442474 0.000000 18 O 4.849220 2.469977 0.000000 19 H 8.121532 5.853271 3.725047 0.000000 20 H 7.187888 4.962669 2.670067 1.793176 0.000000 21 H 7.410582 4.991744 2.655864 1.793663 1.782463 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384218 -0.230632 -0.222185 2 8 0 -3.067055 0.363699 -0.154247 3 6 0 -2.081270 -0.485619 0.057626 4 6 0 -0.745341 0.218052 0.116162 5 6 0 0.370749 -0.546615 0.274030 6 6 0 1.675137 0.101477 0.420499 7 6 0 1.769510 1.537745 0.131677 8 6 0 0.633819 2.268233 -0.029072 9 6 0 -0.612166 1.610673 -0.045280 10 1 0 -1.515938 2.187233 -0.219645 11 1 0 0.680560 3.337087 -0.188996 12 1 0 2.759187 1.980622 0.104352 13 1 0 1.853026 0.049444 1.523033 14 7 0 2.856245 -0.729005 -0.119916 15 8 0 3.856627 -0.110790 -0.355602 16 8 0 2.658913 -1.906715 -0.216183 17 1 0 0.298412 -1.628482 0.346219 18 8 0 -2.166759 -1.668714 0.197549 19 1 0 -5.065464 0.595909 -0.389784 20 1 0 -4.415513 -0.941585 -1.044885 21 1 0 -4.599109 -0.736921 0.716246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8177477 0.4375523 0.3588291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.7343514215 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000537 0.000008 -0.000284 Ang= 0.07 deg. 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) = -664.823483963 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062652 0.000014319 -0.000539458 2 8 -0.000064116 0.000047060 0.000297663 3 6 0.000084105 -0.000192441 0.000468310 4 6 -0.000494799 0.000030877 -0.000169377 5 6 0.000521004 -0.000215090 0.000722132 6 6 -0.001024966 0.000633490 -0.000754493 7 6 0.000826941 -0.000163554 0.000375638 8 6 -0.000055566 -0.000028616 -0.000566533 9 6 0.000075184 0.000044937 0.000044015 10 1 -0.000007576 -0.000073420 0.000031589 11 1 -0.000009172 0.000065763 0.000060341 12 1 -0.000057604 0.000106691 -0.000003869 13 1 0.000050840 -0.000215160 0.000049413 14 7 0.000532323 0.000164864 0.000316914 15 8 0.000204334 -0.000184156 -0.000703424 16 8 -0.000504228 -0.000144196 0.000486408 17 1 -0.000011547 0.000053637 -0.000021422 18 8 0.000059011 0.000085220 -0.000047521 19 1 0.000016936 0.000000342 -0.000063313 20 1 -0.000030585 -0.000054084 -0.000001435 21 1 -0.000047868 0.000023519 0.000018421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024966 RMS 0.000323077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745070 RMS 0.000173236 Search for a local minimum. Step number 8 out of a maximum of 108 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 3 2 4 5 6 7 8 DE= -1.78D-04 DEPred=-1.71D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 2.0106D-01 2.1653D-01 Trust test= 1.04D+00 RLast= 7.22D-02 DXMaxT set to 2.01D-01 ITU= 1 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00230 0.00559 0.00605 0.00936 0.01657 Eigenvalues --- 0.01752 0.01831 0.01963 0.02106 0.02162 Eigenvalues --- 0.02308 0.02678 0.02895 0.05532 0.06615 Eigenvalues --- 0.06842 0.08505 0.10296 0.10635 0.15711 Eigenvalues --- 0.15947 0.15976 0.15991 0.16035 0.16043 Eigenvalues --- 0.16103 0.18311 0.19557 0.21769 0.21850 Eigenvalues --- 0.23419 0.24843 0.24991 0.25000 0.25077 Eigenvalues --- 0.25830 0.31264 0.32457 0.34300 0.34930 Eigenvalues --- 0.35206 0.35267 0.35590 0.35670 0.35763 Eigenvalues --- 0.35930 0.35971 0.36170 0.41122 0.42333 Eigenvalues --- 0.43354 0.49061 0.51937 0.61551 1.03985 Eigenvalues --- 1.05035 1.14030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.08112194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17166 -0.07712 -0.09453 Iteration 1 RMS(Cart)= 0.00673637 RMS(Int)= 0.00002133 Iteration 2 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73375 0.00059 0.00040 0.00139 0.00180 2.73555 R2 2.04872 0.00000 -0.00001 -0.00002 -0.00003 2.04869 R3 2.05561 -0.00005 -0.00005 -0.00015 -0.00020 2.05541 R4 2.05551 -0.00005 -0.00005 -0.00014 -0.00019 2.05532 R5 2.49129 0.00028 0.00023 0.00036 0.00059 2.49188 R6 2.85548 -0.00013 -0.00001 -0.00043 -0.00043 2.85504 R7 2.25710 0.00008 0.00020 0.00010 0.00031 2.25740 R8 2.57398 0.00037 0.00024 0.00082 0.00106 2.57504 R9 2.66122 -0.00022 -0.00005 -0.00043 -0.00048 2.66074 R10 2.76631 -0.00053 -0.00024 -0.00169 -0.00192 2.76439 R11 2.05353 0.00000 -0.00012 0.00003 -0.00009 2.05345 R12 2.77422 -0.00050 -0.00020 -0.00163 -0.00182 2.77240 R13 2.11272 0.00022 0.00006 0.00129 0.00135 2.11407 R14 2.91335 0.00013 0.00171 -0.00310 -0.00139 2.91195 R15 2.56978 0.00032 0.00019 0.00071 0.00089 2.57067 R16 2.04959 0.00001 -0.00010 0.00006 -0.00004 2.04955 R17 2.66252 -0.00021 -0.00013 -0.00041 -0.00055 2.66197 R18 2.04423 0.00003 -0.00003 0.00009 0.00006 2.04430 R19 2.05244 -0.00001 -0.00013 -0.00003 -0.00016 2.05228 R20 2.26649 -0.00075 0.00019 -0.00033 -0.00013 2.26636 R21 2.26389 -0.00071 0.00019 -0.00029 -0.00010 2.26380 A1 1.84022 0.00010 0.00000 0.00048 0.00048 1.84070 A2 1.90734 0.00001 -0.00005 0.00004 -0.00001 1.90734 A3 1.90772 -0.00002 0.00000 -0.00013 -0.00014 1.90758 A4 1.94259 -0.00004 0.00001 -0.00016 -0.00015 1.94245 A5 1.94345 -0.00004 -0.00002 -0.00021 -0.00023 1.94323 A6 1.92048 -0.00001 0.00005 -0.00001 0.00005 1.92053 A7 2.00832 0.00022 0.00024 0.00056 0.00080 2.00912 A8 1.94691 0.00016 0.00007 0.00045 0.00048 1.94739 A9 2.21861 -0.00009 -0.00013 -0.00019 -0.00035 2.21826 A10 2.11766 -0.00007 0.00016 -0.00026 -0.00013 2.11754 A11 2.05724 -0.00008 -0.00016 -0.00050 -0.00065 2.05659 A12 2.14085 0.00010 0.00018 0.00046 0.00065 2.14150 A13 2.08398 -0.00002 -0.00002 0.00004 0.00002 2.08401 A14 2.08654 -0.00004 0.00003 -0.00110 -0.00107 2.08547 A15 2.10838 0.00000 0.00002 0.00058 0.00059 2.10897 A16 2.08683 0.00005 -0.00004 0.00048 0.00043 2.08726 A17 2.06092 0.00023 0.00009 0.00173 0.00180 2.06272 A18 1.79245 -0.00006 -0.00057 -0.00345 -0.00402 1.78844 A19 1.99225 -0.00001 0.00041 0.00214 0.00253 1.99478 A20 1.80218 -0.00005 -0.00054 -0.00351 -0.00404 1.79813 A21 1.99195 -0.00010 0.00050 0.00143 0.00190 1.99385 A22 1.77084 -0.00006 -0.00028 -0.00048 -0.00074 1.77010 A23 2.08876 -0.00016 -0.00021 -0.00160 -0.00181 2.08695 A24 2.05229 0.00015 0.00020 0.00091 0.00111 2.05340 A25 2.14092 0.00002 0.00001 0.00067 0.00068 2.14159 A26 2.08198 0.00012 0.00025 0.00057 0.00082 2.08280 A27 2.10849 -0.00011 -0.00021 -0.00070 -0.00091 2.10758 A28 2.09168 -0.00001 -0.00003 0.00014 0.00011 2.09178 A29 2.14579 -0.00012 -0.00017 -0.00030 -0.00048 2.14532 A30 2.05406 0.00009 0.00017 0.00029 0.00045 2.05451 A31 2.08286 0.00003 0.00001 0.00001 0.00003 2.08288 A32 2.01554 -0.00002 0.00027 -0.00059 -0.00032 2.01522 A33 2.01699 0.00014 0.00024 0.00020 0.00044 2.01743 A34 2.25018 -0.00012 -0.00054 0.00040 -0.00014 2.25004 D1 3.13344 -0.00001 0.00005 -0.00060 -0.00055 3.13289 D2 -1.06009 0.00001 0.00004 -0.00049 -0.00045 -1.06054 D3 1.04257 0.00000 0.00007 -0.00056 -0.00048 1.04209 D4 -3.14006 -0.00006 -0.00015 -0.00146 -0.00161 3.14151 D5 -0.00199 0.00005 0.00002 0.00139 0.00140 -0.00059 D6 -3.09426 0.00003 -0.00024 -0.00192 -0.00216 -3.09642 D7 -0.00356 0.00004 -0.00006 -0.00171 -0.00176 -0.00533 D8 0.05062 -0.00008 -0.00040 -0.00457 -0.00498 0.04565 D9 3.14132 -0.00006 -0.00022 -0.00436 -0.00458 3.13674 D10 -3.07434 -0.00001 0.00006 0.00069 0.00074 -3.07359 D11 0.00929 0.00000 0.00011 -0.00019 -0.00008 0.00921 D12 0.11644 -0.00003 -0.00013 0.00047 0.00034 0.11678 D13 -3.08312 -0.00002 -0.00008 -0.00041 -0.00049 -3.08361 D14 -3.10970 0.00002 0.00027 0.00252 0.00279 -3.10691 D15 -0.00166 0.00004 0.00035 0.00258 0.00293 0.00127 D16 -0.01976 0.00003 0.00046 0.00272 0.00317 -0.01658 D17 3.08828 0.00005 0.00054 0.00278 0.00332 3.09160 D18 -0.20450 -0.00001 -0.00025 -0.00392 -0.00416 -0.20866 D19 1.76332 0.00000 -0.00126 -0.00973 -0.01098 1.75234 D20 -2.61883 -0.00011 -0.00172 -0.01135 -0.01308 -2.63191 D21 2.99434 -0.00002 -0.00030 -0.00306 -0.00335 2.99098 D22 -1.32103 -0.00001 -0.00131 -0.00887 -0.01017 -1.33120 D23 0.58001 -0.00012 -0.00177 -0.01049 -0.01227 0.56774 D24 0.20019 0.00000 0.00028 0.00402 0.00429 0.20449 D25 -2.99291 0.00001 0.00025 0.00352 0.00377 -2.98914 D26 -1.76225 0.00000 0.00131 0.00980 0.01110 -1.75115 D27 1.32784 0.00001 0.00127 0.00931 0.01058 1.33842 D28 2.61464 0.00014 0.00172 0.01173 0.01345 2.62810 D29 -0.57846 0.00015 0.00169 0.01124 0.01293 -0.56553 D30 2.79863 0.00014 0.00159 0.00332 0.00492 2.80355 D31 -0.37292 0.00008 0.00052 0.00359 0.00412 -0.36880 D32 0.35509 -0.00009 0.00034 -0.00392 -0.00358 0.35151 D33 -2.81646 -0.00015 -0.00072 -0.00365 -0.00437 -2.82084 D34 -1.57031 0.00004 0.00093 -0.00013 0.00080 -1.56951 D35 1.54132 -0.00002 -0.00013 0.00014 0.00001 1.54133 D36 -0.10738 0.00003 0.00002 -0.00074 -0.00071 -0.10809 D37 3.08323 0.00001 -0.00020 -0.00101 -0.00120 3.08203 D38 3.08845 0.00001 0.00005 -0.00022 -0.00017 3.08828 D39 -0.00413 0.00000 -0.00017 -0.00049 -0.00066 -0.00479 D40 0.01512 -0.00003 -0.00039 -0.00256 -0.00295 0.01217 D41 -3.09239 -0.00004 -0.00048 -0.00263 -0.00311 -3.09549 D42 3.10818 -0.00001 -0.00018 -0.00231 -0.00249 3.10569 D43 0.00067 -0.00003 -0.00026 -0.00238 -0.00265 -0.00198 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.022932 0.001800 NO RMS Displacement 0.006736 0.001200 NO Predicted change in Energy=-8.279648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013971 -0.030300 0.019508 2 8 0 -0.009783 -0.020787 1.466871 3 6 0 1.174096 0.025753 2.045746 4 6 0 1.056217 0.032429 3.551950 5 6 0 2.203959 0.133204 4.279519 6 6 0 2.140390 0.056969 5.738998 7 6 0 0.823778 0.141842 6.380626 8 6 0 -0.300680 0.046222 5.621032 9 6 0 -0.183832 -0.000801 4.218018 10 1 0 -1.083057 -0.033557 3.609938 11 1 0 -1.280324 0.051193 6.079893 12 1 0 0.795223 0.230441 7.461198 13 1 0 2.450988 -0.998900 5.939492 14 7 0 3.249286 0.844044 6.463813 15 8 0 3.029409 1.104425 7.613677 16 8 0 4.225274 1.082760 5.811473 17 1 0 3.169645 0.214725 3.788007 18 8 0 2.239232 0.059470 1.505992 19 1 0 -1.024982 -0.078793 -0.286341 20 1 0 0.488838 0.880626 -0.337917 21 1 0 0.568988 -0.899848 -0.325140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447589 0.000000 3 C 2.335524 1.318647 0.000000 4 C 3.683525 2.342379 1.510824 0.000000 5 C 4.792752 3.582646 2.462094 1.362654 0.000000 6 C 6.102609 4.783342 3.817697 2.441150 1.462851 7 C 6.414767 4.986608 4.350561 2.840318 2.513887 8 C 5.610876 4.164873 3.867564 2.474360 2.842611 9 C 4.203270 2.756720 2.561921 1.408003 2.392339 10 H 3.754287 2.396835 2.746808 2.141076 3.358664 11 H 6.197588 4.785334 4.722199 3.442422 3.922792 12 H 7.487128 6.053355 5.432546 3.922951 3.480959 13 H 6.474832 5.197734 4.223935 2.951167 2.024399 14 N 7.263663 6.028175 4.949275 3.734597 2.523716 15 O 8.249355 6.948813 5.967208 4.641151 3.569488 16 O 7.247126 6.166773 4.960610 4.031323 2.708183 17 H 4.921372 3.943590 2.655824 2.134370 1.086636 18 O 2.677588 2.250786 1.194565 2.363515 2.774731 19 H 1.084121 2.026758 3.207102 4.367635 5.596256 20 H 1.087675 2.078082 2.623402 4.021495 4.982067 21 H 1.087631 2.078227 2.616103 4.017258 4.994318 6 7 8 9 10 6 C 0.000000 7 C 1.467091 0.000000 8 C 2.443942 1.360342 0.000000 9 C 2.778259 2.390083 1.408656 0.000000 10 H 3.864156 3.368011 2.159393 1.086020 0.000000 11 H 3.437663 2.127417 1.081795 2.161382 2.479268 12 H 2.192154 1.084574 2.149685 3.395620 4.292997 13 H 1.118717 2.035609 2.960637 3.301810 4.341450 14 N 1.540940 2.526479 3.734844 4.188515 5.261557 15 O 2.324207 2.704032 4.022427 4.803846 5.851265 16 O 2.324703 3.574834 4.647035 4.811800 5.854169 17 H 2.211474 3.497153 3.928298 3.387797 4.263664 18 O 4.234161 5.076648 4.835792 3.637301 3.933554 19 H 6.807549 6.922070 5.952924 4.582889 3.896975 20 H 6.350978 6.767334 6.068660 4.688917 4.346509 21 H 6.337079 6.790974 6.083447 4.692047 4.354831 11 12 13 14 15 11 H 0.000000 12 H 2.499605 0.000000 13 H 3.878801 2.562894 0.000000 14 N 4.614474 2.719139 2.075725 0.000000 15 O 4.694208 2.403890 2.749807 1.199304 0.000000 16 O 5.607833 3.900422 2.738209 1.197950 2.162984 17 H 5.008164 4.373838 2.572594 2.749967 3.930264 18 O 5.771301 6.130161 4.562994 5.120132 6.246609 19 H 6.372678 7.964492 7.189574 8.042734 8.958146 20 H 6.708664 7.832164 6.840213 7.340636 8.350594 21 H 6.734157 7.871200 6.541969 7.504335 8.549596 16 17 18 19 20 16 O 0.000000 17 H 2.441772 0.000000 18 O 4.850635 2.469285 0.000000 19 H 8.130051 5.855029 3.726482 0.000000 20 H 7.198390 4.965219 2.671737 1.792985 0.000000 21 H 7.413311 4.992361 2.657640 1.793426 1.782323 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387220 -0.232647 -0.216016 2 8 0 -3.069643 0.363012 -0.147504 3 6 0 -2.081501 -0.486043 0.056243 4 6 0 -0.746346 0.218695 0.113663 5 6 0 0.370897 -0.546407 0.266013 6 6 0 1.673713 0.102643 0.412091 7 6 0 1.768901 1.538097 0.124396 8 6 0 0.631865 2.268619 -0.030573 9 6 0 -0.614195 1.611732 -0.042722 10 1 0 -1.518633 2.189302 -0.209588 11 1 0 0.678477 3.337796 -0.188587 12 1 0 2.758564 1.980723 0.093577 13 1 0 1.844853 0.054968 1.516611 14 7 0 2.858819 -0.728440 -0.116417 15 8 0 3.860185 -0.109994 -0.346897 16 8 0 2.663886 -1.906774 -0.209234 17 1 0 0.299792 -1.628535 0.334730 18 8 0 -2.164732 -1.670473 0.187330 19 1 0 -5.070210 0.593973 -0.375831 20 1 0 -4.420028 -0.937777 -1.043514 21 1 0 -4.598807 -0.745675 0.719385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8197558 0.4371716 0.3583995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.6571958449 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000030 -0.000254 Ang= -0.03 deg. 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) = -664.823493406 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069930 -0.000000275 -0.000046956 2 8 0.000034502 -0.000049223 0.000068582 3 6 -0.000002316 0.000172367 -0.000133010 4 6 -0.000123604 -0.000061629 -0.000043316 5 6 0.000130213 -0.000077772 0.000254316 6 6 -0.000494167 0.000239419 -0.000349495 7 6 0.000252403 -0.000034562 0.000053606 8 6 -0.000050790 0.000017689 -0.000122655 9 6 0.000124432 0.000024736 0.000043978 10 1 -0.000038307 -0.000029823 -0.000023710 11 1 -0.000017756 0.000051031 0.000017470 12 1 -0.000039523 0.000016777 -0.000000797 13 1 0.000074161 -0.000128460 0.000045736 14 7 0.000462682 0.000141838 0.000238504 15 8 0.000161414 -0.000073841 -0.000461048 16 8 -0.000421831 -0.000099388 0.000316393 17 1 0.000015277 -0.000018029 -0.000048289 18 8 -0.000120587 -0.000067975 0.000070557 19 1 -0.000011824 -0.000003137 0.000048425 20 1 0.000007894 0.000005589 0.000039989 21 1 -0.000012205 -0.000025332 0.000031720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494167 RMS 0.000158717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542580 RMS 0.000090927 Search for a local minimum. Step number 9 out of a maximum of 108 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 3 2 4 5 6 7 8 9 DE= -9.44D-06 DEPred=-8.28D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 3.3814D-01 1.1501D-01 Trust test= 1.14D+00 RLast= 3.83D-02 DXMaxT set to 2.01D-01 ITU= 1 1 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00229 0.00507 0.00625 0.00937 0.01657 Eigenvalues --- 0.01750 0.01824 0.01926 0.02099 0.02158 Eigenvalues --- 0.02309 0.02678 0.02800 0.05158 0.06782 Eigenvalues --- 0.06913 0.08525 0.10298 0.10633 0.15407 Eigenvalues --- 0.15966 0.15982 0.15994 0.16037 0.16053 Eigenvalues --- 0.16247 0.17958 0.19669 0.21833 0.21985 Eigenvalues --- 0.23414 0.24915 0.24999 0.25026 0.25261 Eigenvalues --- 0.26613 0.31174 0.32000 0.33714 0.35183 Eigenvalues --- 0.35206 0.35456 0.35600 0.35687 0.35769 Eigenvalues --- 0.35945 0.36017 0.36189 0.41526 0.41863 Eigenvalues --- 0.43375 0.49079 0.51776 0.62821 1.03500 Eigenvalues --- 1.05044 1.14891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.16730421D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20720 -0.16390 -0.01127 -0.03203 Iteration 1 RMS(Cart)= 0.00286519 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73555 -0.00007 0.00045 -0.00032 0.00014 2.73568 R2 2.04869 -0.00001 -0.00001 -0.00003 -0.00004 2.04865 R3 2.05541 0.00000 -0.00006 0.00001 -0.00004 2.05536 R4 2.05532 0.00000 -0.00005 0.00002 -0.00003 2.05529 R5 2.49188 -0.00015 0.00018 -0.00031 -0.00013 2.49175 R6 2.85504 -0.00007 -0.00009 -0.00022 -0.00032 2.85473 R7 2.25740 -0.00014 0.00013 -0.00013 0.00000 2.25740 R8 2.57504 0.00005 0.00029 0.00007 0.00036 2.57540 R9 2.66074 -0.00010 -0.00011 -0.00016 -0.00028 2.66046 R10 2.76439 -0.00018 -0.00046 -0.00050 -0.00096 2.76342 R11 2.05345 0.00003 -0.00005 0.00009 0.00004 2.05349 R12 2.77240 -0.00012 -0.00043 -0.00033 -0.00076 2.77164 R13 2.11407 0.00015 0.00032 0.00041 0.00073 2.11480 R14 2.91195 0.00018 0.00004 0.00101 0.00105 2.91300 R15 2.57067 0.00008 0.00024 0.00013 0.00036 2.57104 R16 2.04955 0.00000 -0.00004 -0.00001 -0.00005 2.04950 R17 2.66197 -0.00007 -0.00015 -0.00008 -0.00023 2.66174 R18 2.04430 0.00002 0.00000 0.00006 0.00006 2.04436 R19 2.05228 0.00005 -0.00008 0.00014 0.00006 2.05234 R20 2.26636 -0.00048 0.00007 -0.00048 -0.00041 2.26594 R21 2.26380 -0.00054 0.00008 -0.00055 -0.00047 2.26332 A1 1.84070 -0.00006 0.00006 -0.00053 -0.00047 1.84023 A2 1.90734 -0.00005 -0.00003 -0.00029 -0.00032 1.90702 A3 1.90758 -0.00002 -0.00003 -0.00016 -0.00020 1.90739 A4 1.94245 0.00005 -0.00001 0.00032 0.00031 1.94276 A5 1.94323 0.00003 -0.00003 0.00024 0.00020 1.94343 A6 1.92053 0.00005 0.00004 0.00036 0.00041 1.92094 A7 2.00912 -0.00017 0.00018 -0.00081 -0.00062 2.00850 A8 1.94739 0.00000 0.00008 -0.00012 -0.00004 1.94735 A9 2.21826 0.00001 -0.00010 0.00014 0.00003 2.21829 A10 2.11754 -0.00001 0.00003 -0.00002 0.00001 2.11754 A11 2.05659 -0.00001 -0.00020 0.00004 -0.00016 2.05643 A12 2.14150 -0.00001 0.00020 -0.00007 0.00012 2.14162 A13 2.08401 0.00001 0.00001 0.00003 0.00003 2.08404 A14 2.08547 -0.00003 -0.00024 -0.00024 -0.00048 2.08499 A15 2.10897 -0.00002 0.00015 -0.00015 0.00000 2.10897 A16 2.08726 0.00005 0.00007 0.00040 0.00047 2.08773 A17 2.06272 0.00007 0.00041 0.00048 0.00087 2.06360 A18 1.78844 -0.00001 -0.00111 -0.00005 -0.00116 1.78728 A19 1.99478 -0.00005 0.00069 -0.00010 0.00058 1.99536 A20 1.79813 -0.00001 -0.00110 0.00013 -0.00097 1.79716 A21 1.99385 0.00002 0.00058 0.00035 0.00092 1.99477 A22 1.77010 -0.00005 -0.00013 -0.00118 -0.00130 1.76880 A23 2.08695 -0.00003 -0.00045 -0.00021 -0.00066 2.08629 A24 2.05340 0.00006 0.00028 0.00040 0.00068 2.05408 A25 2.14159 -0.00003 0.00017 -0.00020 -0.00004 2.14156 A26 2.08280 -0.00001 0.00024 -0.00010 0.00014 2.08294 A27 2.10758 0.00000 -0.00026 0.00004 -0.00022 2.10736 A28 2.09178 0.00001 0.00002 0.00007 0.00009 2.09188 A29 2.14532 0.00000 -0.00015 0.00011 -0.00005 2.14527 A30 2.05451 0.00000 0.00014 -0.00007 0.00007 2.05458 A31 2.08288 0.00000 0.00001 -0.00003 -0.00002 2.08286 A32 2.01522 0.00008 -0.00004 0.00017 0.00013 2.01536 A33 2.01743 0.00000 0.00011 -0.00020 -0.00009 2.01734 A34 2.25004 -0.00008 -0.00008 0.00004 -0.00004 2.24999 D1 3.13289 0.00000 -0.00012 -0.00005 -0.00017 3.13272 D2 -1.06054 -0.00001 -0.00011 -0.00011 -0.00022 -1.06076 D3 1.04209 0.00001 -0.00010 0.00006 -0.00004 1.04205 D4 3.14151 0.00003 -0.00007 0.00009 0.00002 3.14153 D5 -0.00059 -0.00004 0.00000 -0.00042 -0.00042 -0.00101 D6 -3.09642 -0.00004 -0.00077 -0.00212 -0.00289 -3.09931 D7 -0.00533 -0.00005 -0.00065 -0.00234 -0.00298 -0.00831 D8 0.04565 0.00003 -0.00084 -0.00164 -0.00248 0.04317 D9 3.13674 0.00002 -0.00072 -0.00185 -0.00257 3.13417 D10 -3.07359 -0.00002 0.00023 -0.00087 -0.00065 -3.07424 D11 0.00921 -0.00002 0.00000 -0.00078 -0.00078 0.00842 D12 0.11678 -0.00002 0.00010 -0.00066 -0.00056 0.11621 D13 -3.08361 -0.00002 -0.00013 -0.00057 -0.00070 -3.08431 D14 -3.10691 0.00002 0.00069 0.00109 0.00179 -3.10513 D15 0.00127 0.00003 0.00072 0.00128 0.00200 0.00327 D16 -0.01658 0.00002 0.00081 0.00088 0.00169 -0.01489 D17 3.09160 0.00002 0.00084 0.00106 0.00190 3.09350 D18 -0.20866 0.00000 -0.00109 0.00027 -0.00082 -0.20948 D19 1.75234 0.00002 -0.00300 0.00062 -0.00238 1.74996 D20 -2.63191 -0.00006 -0.00349 -0.00082 -0.00431 -2.63622 D21 2.99098 0.00000 -0.00087 0.00020 -0.00067 2.99031 D22 -1.33120 0.00002 -0.00278 0.00054 -0.00223 -1.33343 D23 0.56774 -0.00006 -0.00327 -0.00089 -0.00416 0.56358 D24 0.20449 0.00000 0.00113 -0.00013 0.00100 0.20549 D25 -2.98914 0.00000 0.00094 -0.00029 0.00064 -2.98849 D26 -1.75115 -0.00001 0.00304 -0.00037 0.00267 -1.74848 D27 1.33842 -0.00001 0.00285 -0.00054 0.00231 1.34073 D28 2.62810 0.00004 0.00357 0.00079 0.00436 2.63245 D29 -0.56553 0.00003 0.00338 0.00062 0.00400 -0.56152 D30 2.80355 0.00004 0.00149 0.00224 0.00373 2.80728 D31 -0.36880 0.00005 0.00109 0.00250 0.00360 -0.36520 D32 0.35151 -0.00004 -0.00074 0.00113 0.00039 0.35189 D33 -2.82084 -0.00003 -0.00113 0.00139 0.00025 -2.82058 D34 -1.56951 -0.00001 0.00039 0.00149 0.00188 -1.56763 D35 1.54133 0.00000 0.00000 0.00176 0.00175 1.54308 D36 -0.10809 0.00001 -0.00021 0.00039 0.00019 -0.10790 D37 3.08203 0.00001 -0.00038 0.00021 -0.00017 3.08186 D38 3.08828 0.00001 -0.00001 0.00055 0.00054 3.08882 D39 -0.00479 0.00001 -0.00018 0.00037 0.00018 -0.00461 D40 0.01217 -0.00001 -0.00075 -0.00074 -0.00149 0.01069 D41 -3.09549 -0.00002 -0.00078 -0.00092 -0.00170 -3.09720 D42 3.10569 -0.00001 -0.00058 -0.00055 -0.00114 3.10455 D43 -0.00198 -0.00001 -0.00062 -0.00074 -0.00135 -0.00333 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.011061 0.001800 NO RMS Displacement 0.002865 0.001200 NO Predicted change in Energy=-1.537331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014537 -0.031976 0.019501 2 8 0 -0.010150 -0.022959 1.466923 3 6 0 1.173489 0.027784 2.045776 4 6 0 1.055543 0.033608 3.551810 5 6 0 2.203442 0.134962 4.279404 6 6 0 2.139327 0.058726 5.738348 7 6 0 0.823424 0.143938 6.380468 8 6 0 -0.301102 0.047499 5.620734 9 6 0 -0.184303 -0.000840 4.217885 10 1 0 -1.083560 -0.035852 3.609920 11 1 0 -1.280716 0.052505 6.079736 12 1 0 0.794720 0.233052 7.460969 13 1 0 2.448060 -0.998332 5.937614 14 7 0 3.251190 0.841396 6.464566 15 8 0 3.033469 1.098572 7.615333 16 8 0 4.226683 1.079915 5.811875 17 1 0 3.169092 0.216771 3.787821 18 8 0 2.238525 0.065155 1.506065 19 1 0 -1.024156 -0.084385 -0.286513 20 1 0 0.486099 0.880980 -0.337046 21 1 0 0.573026 -0.899401 -0.324837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447660 0.000000 3 C 2.335066 1.318578 0.000000 4 C 3.683097 2.342148 1.510657 0.000000 5 C 4.792280 3.582594 2.461988 1.362842 0.000000 6 C 6.101490 4.782468 3.816922 2.440526 1.462341 7 C 6.414604 4.986545 4.350356 2.840309 2.513762 8 C 5.610683 4.164585 3.867187 2.474091 2.842457 9 C 4.203206 2.756558 2.561733 1.407857 2.392396 10 H 3.754589 2.396834 2.746792 2.141019 3.358835 11 H 6.197682 4.785193 4.721924 3.442219 3.922672 12 H 7.486946 6.053259 5.432303 3.922923 3.480872 13 H 6.471472 5.194347 4.221831 2.948909 2.023328 14 N 7.264818 6.029916 4.950204 3.735979 2.524234 15 O 8.251592 6.951576 5.968759 4.643120 3.570142 16 O 7.247764 6.168120 4.961097 4.032218 2.708303 17 H 4.920705 3.943554 2.655724 2.134558 1.086658 18 O 2.676832 2.250741 1.194565 2.363369 2.774439 19 H 1.084100 2.026454 3.206524 4.367126 5.595811 20 H 1.087652 2.077901 2.622649 4.020635 4.981709 21 H 1.087614 2.078135 2.615345 4.016431 4.992714 6 7 8 9 10 6 C 0.000000 7 C 1.466690 0.000000 8 C 2.443287 1.360535 0.000000 9 C 2.777519 2.390239 1.408533 0.000000 10 H 3.863438 3.368212 2.159297 1.086053 0.000000 11 H 3.437045 2.127489 1.081828 2.161355 2.479247 12 H 2.192208 1.084549 2.149818 3.395700 4.293114 13 H 1.119104 2.034784 2.958390 3.298757 4.337842 14 N 1.541495 2.527364 3.736456 4.190412 5.263899 15 O 2.324617 2.705645 4.025239 4.806810 5.854929 16 O 2.324928 3.575126 4.647931 4.813070 5.855957 17 H 2.211323 3.497039 3.928164 3.387856 4.263862 18 O 4.233450 5.076270 4.835341 3.637089 3.933530 19 H 6.806398 6.922017 5.952795 4.582787 3.897187 20 H 6.349778 6.766241 6.067085 4.687691 4.345452 21 H 6.335102 6.790609 6.083628 4.692258 4.355721 11 12 13 14 15 11 H 0.000000 12 H 2.499568 0.000000 13 H 3.876626 2.563289 0.000000 14 N 4.616126 2.719769 2.075403 0.000000 15 O 4.697288 2.405192 2.748536 1.199085 0.000000 16 O 5.608812 3.900648 2.738324 1.197699 2.162538 17 H 5.008058 4.373776 2.572542 2.749884 3.930116 18 O 5.770934 6.129734 4.562186 5.120037 6.246843 19 H 6.372886 7.964455 7.185495 8.044422 8.961187 20 H 6.706944 7.830970 6.837578 7.342290 8.353250 21 H 6.735060 7.870855 6.537877 7.503261 8.549384 16 17 18 19 20 16 O 0.000000 17 H 2.441375 0.000000 18 O 4.850001 2.468877 0.000000 19 H 8.131251 5.854419 3.725692 0.000000 20 H 7.200054 4.965295 2.670885 1.793141 0.000000 21 H 7.411217 4.989925 2.656399 1.793519 1.782544 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387445 -0.234044 -0.212563 2 8 0 -3.070381 0.362944 -0.144256 3 6 0 -2.081491 -0.486235 0.054839 4 6 0 -0.746807 0.219014 0.112549 5 6 0 0.370884 -0.545983 0.263830 6 6 0 1.672869 0.103727 0.409265 7 6 0 1.768271 1.538732 0.121450 8 6 0 0.630695 2.269053 -0.032198 9 6 0 -0.615204 1.612097 -0.042566 10 1 0 -1.520073 2.189812 -0.206789 11 1 0 0.677066 3.338278 -0.190180 12 1 0 2.757731 1.981687 0.089702 13 1 0 1.842513 0.057402 1.514466 14 7 0 2.859870 -0.728454 -0.114863 15 8 0 3.862208 -0.110822 -0.342139 16 8 0 2.664713 -1.906503 -0.207593 17 1 0 0.300087 -1.628174 0.332210 18 8 0 -2.163859 -1.671123 0.182278 19 1 0 -5.071286 0.592654 -0.368148 20 1 0 -4.420607 -0.936080 -1.042643 21 1 0 -4.596604 -0.750530 0.721460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8203939 0.4371074 0.3582801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.6587739296 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000013 -0.000103 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.823494836 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021319 -0.000001895 0.000046035 2 8 0.000075796 -0.000020158 -0.000012230 3 6 -0.000009620 0.000066330 -0.000081141 4 6 0.000041912 -0.000021314 0.000042347 5 6 -0.000024527 -0.000002503 0.000024089 6 6 -0.000039451 0.000043185 -0.000008768 7 6 0.000040227 0.000023772 -0.000054509 8 6 -0.000012710 0.000028970 0.000043123 9 6 0.000041381 0.000015651 0.000010485 10 1 -0.000015968 0.000002502 -0.000013026 11 1 -0.000002650 0.000034770 -0.000000970 12 1 0.000003591 0.000009689 0.000022166 13 1 0.000014756 -0.000031396 0.000024319 14 7 0.000140299 0.000033931 0.000069881 15 8 -0.000007963 -0.000049124 -0.000176962 16 8 -0.000134308 -0.000048369 0.000070742 17 1 0.000007636 -0.000021200 -0.000024141 18 8 -0.000082329 -0.000042134 0.000045629 19 1 -0.000005212 -0.000000383 -0.000017397 20 1 0.000004480 -0.000007396 -0.000005318 21 1 -0.000014020 -0.000012928 -0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176962 RMS 0.000047175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171783 RMS 0.000031200 Search for a local minimum. Step number 10 out of a maximum of 108 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 3 2 4 5 6 7 8 9 10 DE= -1.43D-06 DEPred=-1.54D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 3.3814D-01 4.2126D-02 Trust test= 9.30D-01 RLast= 1.40D-02 DXMaxT set to 2.01D-01 ITU= 1 1 1 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00233 0.00485 0.00623 0.00936 0.01658 Eigenvalues --- 0.01749 0.01819 0.01881 0.02084 0.02151 Eigenvalues --- 0.02310 0.02677 0.02845 0.05124 0.06676 Eigenvalues --- 0.06871 0.08420 0.10307 0.10637 0.15501 Eigenvalues --- 0.15975 0.15983 0.15993 0.16039 0.16060 Eigenvalues --- 0.16456 0.18100 0.19924 0.21778 0.22047 Eigenvalues --- 0.23421 0.24956 0.25000 0.25016 0.25373 Eigenvalues --- 0.27500 0.31500 0.31642 0.33770 0.35205 Eigenvalues --- 0.35206 0.35577 0.35658 0.35718 0.35766 Eigenvalues --- 0.35943 0.36019 0.37141 0.41258 0.42062 Eigenvalues --- 0.43357 0.49081 0.52033 0.62653 1.01612 Eigenvalues --- 1.05083 1.06475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.27303908D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10704 -0.09503 -0.04432 0.01406 0.01825 Iteration 1 RMS(Cart)= 0.00052131 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73568 -0.00001 -0.00004 0.00003 -0.00001 2.73567 R2 2.04865 0.00001 0.00000 0.00002 0.00002 2.04867 R3 2.05536 0.00000 0.00000 0.00000 0.00001 2.05537 R4 2.05529 0.00000 0.00000 0.00000 0.00001 2.05530 R5 2.49175 -0.00005 -0.00005 -0.00004 -0.00009 2.49166 R6 2.85473 0.00003 -0.00004 0.00014 0.00011 2.85483 R7 2.25740 -0.00009 -0.00004 -0.00005 -0.00008 2.25732 R8 2.57540 -0.00003 0.00000 -0.00003 -0.00003 2.57537 R9 2.66046 -0.00001 -0.00003 0.00000 -0.00002 2.66044 R10 2.76342 -0.00001 -0.00008 -0.00001 -0.00009 2.76334 R11 2.05349 0.00002 0.00003 0.00002 0.00004 2.05353 R12 2.77164 -0.00004 -0.00007 -0.00009 -0.00015 2.77149 R13 2.11480 0.00004 0.00008 0.00005 0.00013 2.11493 R14 2.91300 -0.00005 -0.00022 0.00033 0.00011 2.91311 R15 2.57104 -0.00002 0.00001 -0.00003 -0.00001 2.57102 R16 2.04950 0.00002 0.00001 0.00004 0.00005 2.04955 R17 2.66174 0.00001 -0.00001 0.00002 0.00001 2.66175 R18 2.04436 0.00000 0.00001 -0.00001 0.00001 2.04436 R19 2.05234 0.00002 0.00003 0.00003 0.00006 2.05240 R20 2.26594 -0.00017 -0.00008 -0.00012 -0.00020 2.26574 R21 2.26332 -0.00016 -0.00009 -0.00011 -0.00020 2.26313 A1 1.84023 0.00003 -0.00004 0.00020 0.00016 1.84040 A2 1.90702 0.00000 -0.00002 0.00000 -0.00002 1.90700 A3 1.90739 0.00001 -0.00002 0.00004 0.00002 1.90741 A4 1.94276 -0.00001 0.00003 -0.00006 -0.00003 1.94273 A5 1.94343 -0.00002 0.00002 -0.00011 -0.00009 1.94334 A6 1.92094 -0.00001 0.00003 -0.00006 -0.00003 1.92091 A7 2.00850 0.00002 -0.00010 0.00019 0.00009 2.00858 A8 1.94735 0.00003 -0.00001 0.00015 0.00014 1.94749 A9 2.21829 -0.00001 0.00002 -0.00009 -0.00006 2.21823 A10 2.11754 -0.00002 -0.00003 -0.00006 -0.00009 2.11746 A11 2.05643 0.00001 0.00001 0.00004 0.00005 2.05648 A12 2.14162 -0.00001 -0.00001 -0.00003 -0.00004 2.14158 A13 2.08404 0.00000 0.00001 -0.00002 -0.00001 2.08402 A14 2.08499 -0.00001 -0.00007 0.00000 -0.00007 2.08492 A15 2.10897 -0.00001 0.00000 -0.00011 -0.00011 2.10887 A16 2.08773 0.00002 0.00006 0.00011 0.00017 2.08790 A17 2.06360 0.00001 0.00010 -0.00002 0.00008 2.06368 A18 1.78728 0.00000 -0.00006 0.00025 0.00020 1.78747 A19 1.99536 0.00002 0.00001 0.00009 0.00010 1.99546 A20 1.79716 0.00001 -0.00004 0.00015 0.00010 1.79726 A21 1.99477 -0.00004 0.00002 -0.00024 -0.00021 1.99456 A22 1.76880 -0.00001 -0.00010 -0.00018 -0.00028 1.76852 A23 2.08629 0.00001 -0.00005 0.00008 0.00003 2.08632 A24 2.05408 -0.00001 0.00005 -0.00003 0.00002 2.05410 A25 2.14156 -0.00001 0.00000 -0.00005 -0.00005 2.14151 A26 2.08294 -0.00003 -0.00002 -0.00008 -0.00010 2.08284 A27 2.10736 0.00002 0.00001 0.00007 0.00008 2.10744 A28 2.09188 0.00001 0.00002 0.00002 0.00003 2.09191 A29 2.14527 0.00001 0.00002 0.00004 0.00006 2.14533 A30 2.05458 -0.00001 -0.00002 -0.00004 -0.00005 2.05453 A31 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 A32 2.01536 -0.00006 -0.00004 -0.00021 -0.00025 2.01510 A33 2.01734 0.00002 -0.00005 0.00013 0.00008 2.01742 A34 2.24999 0.00005 0.00009 0.00009 0.00018 2.25017 D1 3.13272 0.00000 -0.00003 0.00007 0.00004 3.13277 D2 -1.06076 0.00000 -0.00004 0.00011 0.00008 -1.06068 D3 1.04205 0.00000 -0.00002 0.00007 0.00005 1.04209 D4 3.14153 0.00001 0.00000 0.00011 0.00011 -3.14154 D5 -0.00101 -0.00002 -0.00001 -0.00032 -0.00034 -0.00135 D6 -3.09931 -0.00002 -0.00028 -0.00068 -0.00095 -3.10026 D7 -0.00831 -0.00002 -0.00031 -0.00075 -0.00107 -0.00937 D8 0.04317 0.00001 -0.00027 -0.00027 -0.00053 0.04264 D9 3.13417 0.00001 -0.00031 -0.00034 -0.00065 3.13353 D10 -3.07424 0.00000 -0.00007 -0.00012 -0.00019 -3.07443 D11 0.00842 0.00000 -0.00010 -0.00015 -0.00026 0.00816 D12 0.11621 0.00000 -0.00004 -0.00004 -0.00008 0.11614 D13 -3.08431 0.00000 -0.00007 -0.00008 -0.00015 -3.08446 D14 -3.10513 0.00001 0.00017 0.00030 0.00047 -3.10466 D15 0.00327 0.00001 0.00018 0.00035 0.00053 0.00380 D16 -0.01489 0.00001 0.00013 0.00023 0.00036 -0.01454 D17 3.09350 0.00000 0.00014 0.00028 0.00042 3.09392 D18 -0.20948 -0.00001 -0.00008 -0.00006 -0.00014 -0.20962 D19 1.74996 0.00001 -0.00013 0.00028 0.00015 1.75011 D20 -2.63622 0.00001 -0.00027 0.00025 -0.00002 -2.63624 D21 2.99031 -0.00001 -0.00005 -0.00001 -0.00006 2.99025 D22 -1.33343 0.00001 -0.00010 0.00033 0.00023 -1.33320 D23 0.56358 0.00001 -0.00024 0.00030 0.00006 0.56363 D24 0.20549 0.00001 0.00010 -0.00001 0.00009 0.20557 D25 -2.98849 0.00000 0.00006 -0.00010 -0.00003 -2.98853 D26 -1.74848 -0.00001 0.00015 -0.00041 -0.00026 -1.74874 D27 1.34073 -0.00001 0.00012 -0.00050 -0.00038 1.34035 D28 2.63245 0.00001 0.00028 -0.00019 0.00009 2.63255 D29 -0.56152 0.00001 0.00025 -0.00028 -0.00003 -0.56155 D30 2.80728 -0.00001 0.00016 -0.00085 -0.00069 2.80659 D31 -0.36520 0.00000 0.00033 -0.00085 -0.00052 -0.36572 D32 0.35189 -0.00001 -0.00006 -0.00063 -0.00069 0.35120 D33 -2.82058 0.00000 0.00011 -0.00064 -0.00053 -2.82111 D34 -1.56763 0.00000 0.00004 -0.00061 -0.00058 -1.56820 D35 1.54308 0.00001 0.00021 -0.00062 -0.00041 1.54267 D36 -0.10790 0.00000 0.00001 0.00018 0.00019 -0.10770 D37 3.08186 0.00000 0.00001 0.00003 0.00004 3.08189 D38 3.08882 0.00001 0.00005 0.00027 0.00032 3.08914 D39 -0.00461 0.00000 0.00004 0.00012 0.00016 -0.00445 D40 0.01069 -0.00001 -0.00012 -0.00031 -0.00042 0.01026 D41 -3.09720 -0.00001 -0.00013 -0.00036 -0.00049 -3.09768 D42 3.10455 -0.00001 -0.00012 -0.00015 -0.00026 3.10429 D43 -0.00333 0.00000 -0.00013 -0.00020 -0.00033 -0.00366 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002357 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.196906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014463 -0.032283 0.019411 2 8 0 -0.010164 -0.023399 1.466830 3 6 0 1.173364 0.028358 2.045716 4 6 0 1.055569 0.033810 3.551820 5 6 0 2.203496 0.134976 4.279371 6 6 0 2.139334 0.058604 5.738260 7 6 0 0.823564 0.144060 6.380435 8 6 0 -0.301046 0.047882 5.620806 9 6 0 -0.184228 -0.000662 4.217958 10 1 0 -1.083503 -0.035926 3.609979 11 1 0 -1.280655 0.053103 6.079823 12 1 0 0.794928 0.233030 7.460977 13 1 0 2.448104 -0.998492 5.937667 14 7 0 3.251262 0.841041 6.464755 15 8 0 3.032879 1.098541 7.615212 16 8 0 4.227047 1.079074 5.812513 17 1 0 3.169107 0.216660 3.787644 18 8 0 2.238331 0.066402 1.506013 19 1 0 -1.024156 -0.085556 -0.286728 20 1 0 0.485267 0.881097 -0.337063 21 1 0 0.573673 -0.899202 -0.325043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447656 0.000000 3 C 2.335089 1.318532 0.000000 4 C 3.683230 2.342273 1.510713 0.000000 5 C 4.792399 3.582702 2.462062 1.362828 0.000000 6 C 6.101521 4.782486 3.816921 2.440426 1.462295 7 C 6.414698 4.986647 4.350348 2.840253 2.513715 8 C 5.610846 4.164758 3.867238 2.474127 2.842493 9 C 4.203364 2.756723 2.561744 1.407844 2.392362 10 H 3.754693 2.396935 2.746725 2.140998 3.358818 11 H 6.197839 4.785363 4.721953 3.442254 3.922709 12 H 7.487083 6.053405 5.432324 3.922897 3.480847 13 H 6.471624 5.194446 4.222163 2.949079 2.023494 14 N 7.265123 6.030207 4.950355 3.736024 2.524331 15 O 8.251411 6.951364 5.968448 4.642689 3.569898 16 O 7.248517 6.168821 4.961627 4.032565 2.708617 17 H 4.920704 3.943547 2.655703 2.134500 1.086679 18 O 2.676810 2.250628 1.194521 2.363328 2.774424 19 H 1.084108 2.026577 3.206614 4.367375 5.596038 20 H 1.087655 2.077882 2.622648 4.020765 4.982015 21 H 1.087618 2.078150 2.615435 4.016567 4.992642 6 7 8 9 10 6 C 0.000000 7 C 1.466608 0.000000 8 C 2.443228 1.360527 0.000000 9 C 2.777367 2.390166 1.408540 0.000000 10 H 3.863313 3.368193 2.159326 1.086084 0.000000 11 H 3.437008 2.127530 1.081831 2.161385 2.479299 12 H 2.192169 1.084577 2.149806 3.395663 4.293137 13 H 1.119175 2.034846 2.958568 3.298823 4.337847 14 N 1.541553 2.527174 3.736340 4.190364 5.263934 15 O 2.324402 2.704955 4.024499 4.806179 5.854358 16 O 2.324956 3.574980 4.647981 4.813292 5.856306 17 H 2.211406 3.497057 3.928222 3.387810 4.263808 18 O 4.233412 5.076178 4.835318 3.637023 3.933411 19 H 6.806536 6.922273 5.953122 4.583109 3.897475 20 H 6.349959 6.766272 6.067020 4.687637 4.345240 21 H 6.335008 6.790749 6.084014 4.692616 4.356131 11 12 13 14 15 11 H 0.000000 12 H 2.499601 0.000000 13 H 3.876817 2.563223 0.000000 14 N 4.615983 2.719506 2.075274 0.000000 15 O 4.696482 2.404438 2.748393 1.198979 0.000000 16 O 5.608820 3.900341 2.737988 1.197595 2.162439 17 H 5.008116 4.373828 2.572749 2.750186 3.930210 18 O 5.770891 6.129663 4.562627 5.120079 6.246514 19 H 6.373225 7.964766 7.185621 8.044893 8.961154 20 H 6.706749 7.831047 6.837970 7.342824 8.353220 21 H 6.735557 7.871023 6.537958 7.503285 8.549054 16 17 18 19 20 16 O 0.000000 17 H 2.441944 0.000000 18 O 4.850406 2.468757 0.000000 19 H 8.132174 5.854511 3.725700 0.000000 20 H 7.201208 4.965650 2.670934 1.793129 0.000000 21 H 7.411499 4.989552 2.656360 1.793473 1.782534 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387633 -0.233925 -0.212030 2 8 0 -3.070553 0.363006 -0.143617 3 6 0 -2.081550 -0.486231 0.054362 4 6 0 -0.746779 0.218942 0.112438 5 6 0 0.370857 -0.546093 0.263802 6 6 0 1.672774 0.103632 0.409326 7 6 0 1.768311 1.538519 0.121378 8 6 0 0.630832 2.268942 -0.032432 9 6 0 -0.615093 1.612016 -0.042566 10 1 0 -1.520014 2.189800 -0.206464 11 1 0 0.677251 3.338147 -0.190563 12 1 0 2.757820 1.981439 0.089759 13 1 0 1.842615 0.057268 1.514567 14 7 0 2.859986 -0.728449 -0.114657 15 8 0 3.861823 -0.110386 -0.342408 16 8 0 2.665271 -1.906504 -0.206890 17 1 0 0.299888 -1.628291 0.332229 18 8 0 -2.163864 -1.671159 0.181062 19 1 0 -5.071666 0.592800 -0.366675 20 1 0 -4.421019 -0.935258 -1.042699 21 1 0 -4.596517 -0.751235 0.721603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8206147 0.4370930 0.3582709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.6677550729 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.823494927 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001642 -0.000001732 0.000032008 2 8 0.000007097 -0.000000773 -0.000002903 3 6 -0.000019491 -0.000005926 -0.000032441 4 6 0.000014616 0.000002961 0.000010123 5 6 -0.000004985 -0.000007224 -0.000007316 6 6 0.000030179 -0.000008113 0.000015449 7 6 -0.000017294 0.000008846 -0.000015220 8 6 -0.000005815 0.000021392 0.000020095 9 6 -0.000005270 0.000012063 -0.000001031 10 1 -0.000001794 0.000012788 -0.000000880 11 1 0.000001639 0.000030405 -0.000001829 12 1 0.000005525 0.000014208 -0.000002199 13 1 -0.000010577 0.000002450 0.000001463 14 7 0.000010065 -0.000008775 -0.000015998 15 8 0.000022127 0.000003360 -0.000000171 16 8 -0.000015500 -0.000026492 -0.000001976 17 1 0.000003095 -0.000015426 -0.000005722 18 8 0.000001406 -0.000015494 0.000009041 19 1 -0.000004825 0.000002102 0.000003608 20 1 0.000003291 -0.000009201 -0.000005080 21 1 -0.000011848 -0.000011419 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032441 RMS 0.000012774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027756 RMS 0.000007619 Search for a local minimum. Step number 11 out of a maximum of 108 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 3 2 4 5 6 7 8 9 10 11 DE= -9.13D-08 DEPred=-1.20D-07 R= 7.63D-01 Trust test= 7.63D-01 RLast= 2.75D-03 DXMaxT set to 2.01D-01 ITU= 0 1 1 1 -1 1 0 0 -1 1 0 Eigenvalues --- 0.00238 0.00474 0.00604 0.00937 0.01653 Eigenvalues --- 0.01723 0.01775 0.01853 0.02063 0.02148 Eigenvalues --- 0.02305 0.02675 0.02843 0.05266 0.06680 Eigenvalues --- 0.06890 0.08452 0.10315 0.10634 0.15625 Eigenvalues --- 0.15799 0.15981 0.15989 0.16031 0.16104 Eigenvalues --- 0.16388 0.18209 0.20381 0.21644 0.21970 Eigenvalues --- 0.23423 0.24797 0.24971 0.25060 0.26498 Eigenvalues --- 0.28804 0.31557 0.32161 0.33891 0.35206 Eigenvalues --- 0.35208 0.35585 0.35673 0.35718 0.35798 Eigenvalues --- 0.35988 0.36049 0.39698 0.41162 0.42059 Eigenvalues --- 0.43350 0.49091 0.51985 0.62016 0.99091 Eigenvalues --- 1.04735 1.06672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.03007890D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94644 0.08971 -0.05354 0.01624 0.00114 Iteration 1 RMS(Cart)= 0.00019513 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73567 -0.00003 -0.00003 -0.00003 -0.00006 2.73561 R2 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R3 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R4 2.05530 0.00000 0.00000 0.00000 0.00001 2.05531 R5 2.49166 -0.00002 -0.00001 -0.00003 -0.00004 2.49163 R6 2.85483 0.00000 -0.00001 0.00003 0.00002 2.85486 R7 2.25732 0.00000 0.00000 -0.00001 -0.00001 2.25731 R8 2.57537 -0.00001 -0.00001 -0.00002 -0.00002 2.57535 R9 2.66044 0.00001 0.00000 0.00001 0.00001 2.66045 R10 2.76334 0.00000 0.00000 0.00001 0.00001 2.76335 R11 2.05353 0.00000 0.00000 0.00001 0.00001 2.05354 R12 2.77149 0.00001 0.00001 0.00002 0.00003 2.77152 R13 2.11493 -0.00001 0.00000 0.00000 -0.00001 2.11493 R14 2.91311 -0.00001 0.00004 -0.00011 -0.00008 2.91304 R15 2.57102 0.00000 0.00000 -0.00001 -0.00001 2.57102 R16 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R17 2.66175 0.00001 0.00000 0.00001 0.00001 2.66177 R18 2.04436 0.00000 0.00000 -0.00001 -0.00001 2.04436 R19 2.05240 0.00000 0.00000 0.00001 0.00001 2.05241 R20 2.26574 0.00000 0.00000 -0.00001 -0.00001 2.26573 R21 2.26313 -0.00002 0.00000 -0.00003 -0.00003 2.26309 A1 1.84040 0.00000 -0.00004 0.00004 0.00001 1.84040 A2 1.90700 0.00000 -0.00001 0.00004 0.00003 1.90703 A3 1.90741 0.00000 -0.00001 0.00003 0.00003 1.90744 A4 1.94273 0.00000 0.00002 -0.00003 -0.00001 1.94271 A5 1.94334 0.00000 0.00002 -0.00005 -0.00003 1.94331 A6 1.92091 0.00000 0.00002 -0.00003 -0.00002 1.92089 A7 2.00858 0.00000 -0.00005 0.00006 0.00002 2.00860 A8 1.94749 -0.00001 -0.00002 -0.00001 -0.00003 1.94746 A9 2.21823 0.00002 0.00001 0.00005 0.00006 2.21829 A10 2.11746 -0.00001 0.00001 -0.00004 -0.00003 2.11743 A11 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 A12 2.14158 -0.00001 0.00000 -0.00003 -0.00003 2.14155 A13 2.08402 0.00001 0.00000 0.00002 0.00002 2.08404 A14 2.08492 0.00000 0.00000 -0.00001 -0.00001 2.08492 A15 2.10887 0.00000 0.00000 -0.00002 -0.00002 2.10885 A16 2.08790 0.00000 0.00000 0.00003 0.00003 2.08793 A17 2.06368 -0.00001 0.00000 -0.00003 -0.00003 2.06364 A18 1.78747 0.00000 0.00001 0.00001 0.00002 1.78749 A19 1.99546 -0.00002 -0.00003 -0.00005 -0.00007 1.99539 A20 1.79726 0.00000 0.00002 -0.00001 0.00002 1.79728 A21 1.99456 0.00002 0.00001 0.00005 0.00006 1.99462 A22 1.76852 0.00000 -0.00001 0.00004 0.00003 1.76855 A23 2.08632 0.00001 0.00001 0.00004 0.00005 2.08637 A24 2.05410 -0.00001 0.00000 -0.00004 -0.00004 2.05406 A25 2.14151 0.00000 -0.00001 0.00000 -0.00001 2.14150 A26 2.08284 -0.00001 0.00000 -0.00004 -0.00004 2.08280 A27 2.10744 0.00001 0.00000 0.00004 0.00004 2.10748 A28 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A29 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A30 2.05453 0.00000 0.00000 -0.00002 -0.00002 2.05451 A31 2.08286 0.00000 0.00000 0.00002 0.00002 2.08288 A32 2.01510 0.00003 0.00002 0.00007 0.00009 2.01519 A33 2.01742 -0.00003 -0.00002 -0.00006 -0.00008 2.01734 A34 2.25017 0.00000 0.00000 -0.00001 -0.00001 2.25016 D1 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D2 -1.06068 0.00000 -0.00001 0.00001 0.00001 -1.06068 D3 1.04209 0.00000 0.00000 0.00002 0.00002 1.04211 D4 -3.14154 0.00000 0.00005 -0.00007 -0.00002 -3.14156 D5 -0.00135 0.00000 -0.00004 0.00001 -0.00003 -0.00138 D6 -3.10026 0.00000 -0.00003 -0.00025 -0.00028 -3.10055 D7 -0.00937 0.00000 -0.00004 -0.00027 -0.00031 -0.00968 D8 0.04264 0.00000 0.00005 -0.00032 -0.00027 0.04237 D9 3.13353 0.00000 0.00004 -0.00034 -0.00029 3.13323 D10 -3.07443 0.00000 -0.00002 -0.00003 -0.00005 -3.07448 D11 0.00816 0.00000 -0.00001 -0.00001 -0.00002 0.00814 D12 0.11614 0.00000 -0.00002 -0.00001 -0.00003 0.11611 D13 -3.08446 0.00000 -0.00001 0.00001 0.00000 -3.08445 D14 -3.10466 0.00000 -0.00001 0.00016 0.00015 -3.10450 D15 0.00380 0.00000 -0.00001 0.00015 0.00014 0.00395 D16 -0.01454 0.00000 -0.00001 0.00014 0.00013 -0.01441 D17 3.09392 0.00000 -0.00001 0.00013 0.00012 3.09404 D18 -0.20962 0.00000 0.00004 -0.00009 -0.00005 -0.20967 D19 1.75011 0.00000 0.00007 -0.00010 -0.00003 1.75008 D20 -2.63624 0.00000 0.00006 -0.00007 -0.00001 -2.63625 D21 2.99025 0.00000 0.00003 -0.00011 -0.00008 2.99018 D22 -1.33320 0.00000 0.00007 -0.00012 -0.00006 -1.33325 D23 0.56363 0.00000 0.00005 -0.00009 -0.00004 0.56359 D24 0.20557 0.00000 -0.00003 0.00007 0.00004 0.20562 D25 -2.98853 0.00000 -0.00004 0.00007 0.00004 -2.98849 D26 -1.74874 0.00000 -0.00006 0.00008 0.00002 -1.74871 D27 1.34035 0.00000 -0.00006 0.00008 0.00002 1.34037 D28 2.63255 -0.00001 -0.00007 0.00002 -0.00005 2.63250 D29 -0.56155 -0.00001 -0.00007 0.00001 -0.00005 -0.56161 D30 2.80659 0.00000 0.00008 0.00027 0.00035 2.80694 D31 -0.36572 0.00000 0.00009 0.00028 0.00037 -0.36535 D32 0.35120 0.00000 0.00010 0.00032 0.00042 0.35162 D33 -2.82111 0.00001 0.00011 0.00032 0.00044 -2.82067 D34 -1.56820 0.00000 0.00008 0.00028 0.00036 -1.56784 D35 1.54267 0.00000 0.00009 0.00029 0.00038 1.54305 D36 -0.10770 0.00000 0.00000 0.00005 0.00005 -0.10765 D37 3.08189 0.00000 0.00001 0.00002 0.00003 3.08192 D38 3.08914 0.00000 0.00001 0.00005 0.00006 3.08920 D39 -0.00445 0.00000 0.00001 0.00003 0.00004 -0.00441 D40 0.01026 0.00000 0.00002 -0.00016 -0.00014 0.01012 D41 -3.09768 0.00000 0.00002 -0.00015 -0.00013 -3.09781 D42 3.10429 0.00000 0.00002 -0.00014 -0.00012 3.10417 D43 -0.00366 0.00000 0.00002 -0.00013 -0.00011 -0.00377 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.242565D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0841 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3185 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5107 -DE/DX = 0.0 ! ! R7 R(3,18) 1.1945 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3628 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4078 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4623 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4666 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1192 -DE/DX = 0.0 ! ! R14 R(6,14) 1.5416 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3605 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0846 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4085 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0818 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0861 -DE/DX = 0.0 ! ! R20 R(14,15) 1.199 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,19) 105.447 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2629 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.2865 -DE/DX = 0.0 ! ! A4 A(19,1,20) 111.31 -DE/DX = 0.0 ! ! A5 A(19,1,21) 111.345 -DE/DX = 0.0 ! ! A6 A(20,1,21) 110.0601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0834 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.5831 -DE/DX = 0.0 ! ! A9 A(2,3,18) 127.0954 -DE/DX = 0.0 ! ! A10 A(4,3,18) 121.3214 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.8277 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.7038 -DE/DX = 0.0 ! ! A13 A(5,4,9) 119.4056 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4572 -DE/DX = 0.0 ! ! A15 A(4,5,17) 120.8291 -DE/DX = 0.0 ! ! A16 A(6,5,17) 119.6279 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.24 -DE/DX = 0.0 ! ! A18 A(5,6,13) 102.4146 -DE/DX = 0.0 ! ! A19 A(5,6,14) 114.3317 -DE/DX = 0.0 ! ! A20 A(7,6,13) 102.9756 -DE/DX = 0.0 ! ! A21 A(7,6,14) 114.2796 -DE/DX = 0.0 ! ! A22 A(13,6,14) 101.3288 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.5373 -DE/DX = 0.0 ! ! A24 A(6,7,12) 117.691 -DE/DX = 0.0 ! ! A25 A(8,7,12) 122.6994 -DE/DX = 0.0 ! ! A26 A(7,8,9) 119.3379 -DE/DX = 0.0 ! ! A27 A(7,8,11) 120.7474 -DE/DX = 0.0 ! ! A28 A(9,8,11) 119.8577 -DE/DX = 0.0 ! ! A29 A(4,9,8) 122.9182 -DE/DX = 0.0 ! ! A30 A(4,9,10) 117.7159 -DE/DX = 0.0 ! ! A31 A(8,9,10) 119.3391 -DE/DX = 0.0 ! ! A32 A(6,14,15) 115.4568 -DE/DX = 0.0 ! ! A33 A(6,14,16) 115.5897 -DE/DX = 0.0 ! ! A34 A(15,14,16) 128.9252 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.4942 -DE/DX = 0.0 ! ! D2 D(20,1,2,3) -60.7727 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 59.7076 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9972 -DE/DX = 0.0 ! ! D5 D(1,2,3,18) -0.0774 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -177.632 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -0.5371 -DE/DX = 0.0 ! ! D8 D(18,3,4,5) 2.4429 -DE/DX = 0.0 ! ! D9 D(18,3,4,9) 179.5378 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -176.152 -DE/DX = 0.0 ! ! D11 D(3,4,5,17) 0.4676 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 6.6541 -DE/DX = 0.0 ! ! D13 D(9,4,5,17) -176.7263 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -177.8837 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.2179 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -0.8328 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 177.2687 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -12.0105 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 100.274 -DE/DX = 0.0 ! ! D20 D(4,5,6,14) -151.0455 -DE/DX = 0.0 ! ! D21 D(17,5,6,7) 171.3288 -DE/DX = 0.0 ! ! D22 D(17,5,6,13) -76.3867 -DE/DX = 0.0 ! ! D23 D(17,5,6,14) 32.2938 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 11.7784 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) -171.2299 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) -100.1953 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 76.7964 -DE/DX = 0.0 ! ! D28 D(14,6,7,8) 150.8339 -DE/DX = 0.0 ! ! D29 D(14,6,7,12) -32.1745 -DE/DX = 0.0 ! ! D30 D(5,6,14,15) 160.8056 -DE/DX = 0.0 ! ! D31 D(5,6,14,16) -20.9543 -DE/DX = 0.0 ! ! D32 D(7,6,14,15) 20.1223 -DE/DX = 0.0 ! ! D33 D(7,6,14,16) -161.6375 -DE/DX = 0.0 ! ! D34 D(13,6,14,15) -89.8515 -DE/DX = 0.0 ! ! D35 D(13,6,14,16) 88.3886 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -6.1708 -DE/DX = 0.0 ! ! D37 D(6,7,8,11) 176.5795 -DE/DX = 0.0 ! ! D38 D(12,7,8,9) 176.9948 -DE/DX = 0.0 ! ! D39 D(12,7,8,11) -0.2549 -DE/DX = 0.0 ! ! D40 D(7,8,9,4) 0.588 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -177.484 -DE/DX = 0.0 ! ! D42 D(11,8,9,4) 177.8625 -DE/DX = 0.0 ! ! D43 D(11,8,9,10) -0.2095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014463 -0.032283 0.019411 2 8 0 -0.010164 -0.023399 1.466830 3 6 0 1.173364 0.028358 2.045716 4 6 0 1.055569 0.033810 3.551820 5 6 0 2.203496 0.134976 4.279371 6 6 0 2.139334 0.058604 5.738260 7 6 0 0.823564 0.144060 6.380435 8 6 0 -0.301046 0.047882 5.620806 9 6 0 -0.184228 -0.000662 4.217958 10 1 0 -1.083503 -0.035926 3.609979 11 1 0 -1.280655 0.053103 6.079823 12 1 0 0.794928 0.233030 7.460977 13 1 0 2.448104 -0.998492 5.937667 14 7 0 3.251262 0.841041 6.464755 15 8 0 3.032879 1.098541 7.615212 16 8 0 4.227047 1.079074 5.812513 17 1 0 3.169107 0.216660 3.787644 18 8 0 2.238331 0.066402 1.506013 19 1 0 -1.024156 -0.085556 -0.286728 20 1 0 0.485267 0.881097 -0.337063 21 1 0 0.573673 -0.899202 -0.325043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447656 0.000000 3 C 2.335089 1.318532 0.000000 4 C 3.683230 2.342273 1.510713 0.000000 5 C 4.792399 3.582702 2.462062 1.362828 0.000000 6 C 6.101521 4.782486 3.816921 2.440426 1.462295 7 C 6.414698 4.986647 4.350348 2.840253 2.513715 8 C 5.610846 4.164758 3.867238 2.474127 2.842493 9 C 4.203364 2.756723 2.561744 1.407844 2.392362 10 H 3.754693 2.396935 2.746725 2.140998 3.358818 11 H 6.197839 4.785363 4.721953 3.442254 3.922709 12 H 7.487083 6.053405 5.432324 3.922897 3.480847 13 H 6.471624 5.194446 4.222163 2.949079 2.023494 14 N 7.265123 6.030207 4.950355 3.736024 2.524331 15 O 8.251411 6.951364 5.968448 4.642689 3.569898 16 O 7.248517 6.168821 4.961627 4.032565 2.708617 17 H 4.920704 3.943547 2.655703 2.134500 1.086679 18 O 2.676810 2.250628 1.194521 2.363328 2.774424 19 H 1.084108 2.026577 3.206614 4.367375 5.596038 20 H 1.087655 2.077882 2.622648 4.020765 4.982015 21 H 1.087618 2.078150 2.615435 4.016567 4.992642 6 7 8 9 10 6 C 0.000000 7 C 1.466608 0.000000 8 C 2.443228 1.360527 0.000000 9 C 2.777367 2.390166 1.408540 0.000000 10 H 3.863313 3.368193 2.159326 1.086084 0.000000 11 H 3.437008 2.127530 1.081831 2.161385 2.479299 12 H 2.192169 1.084577 2.149806 3.395663 4.293137 13 H 1.119175 2.034846 2.958568 3.298823 4.337847 14 N 1.541553 2.527174 3.736340 4.190364 5.263934 15 O 2.324402 2.704955 4.024499 4.806179 5.854358 16 O 2.324956 3.574980 4.647981 4.813292 5.856306 17 H 2.211406 3.497057 3.928222 3.387810 4.263808 18 O 4.233412 5.076178 4.835318 3.637023 3.933411 19 H 6.806536 6.922273 5.953122 4.583109 3.897475 20 H 6.349959 6.766272 6.067020 4.687637 4.345240 21 H 6.335008 6.790749 6.084014 4.692616 4.356131 11 12 13 14 15 11 H 0.000000 12 H 2.499601 0.000000 13 H 3.876817 2.563223 0.000000 14 N 4.615983 2.719506 2.075274 0.000000 15 O 4.696482 2.404438 2.748393 1.198979 0.000000 16 O 5.608820 3.900341 2.737988 1.197595 2.162439 17 H 5.008116 4.373828 2.572749 2.750186 3.930210 18 O 5.770891 6.129663 4.562627 5.120079 6.246514 19 H 6.373225 7.964766 7.185621 8.044893 8.961154 20 H 6.706749 7.831047 6.837970 7.342824 8.353220 21 H 6.735557 7.871023 6.537958 7.503285 8.549054 16 17 18 19 20 16 O 0.000000 17 H 2.441944 0.000000 18 O 4.850406 2.468757 0.000000 19 H 8.132174 5.854511 3.725700 0.000000 20 H 7.201208 4.965650 2.670934 1.793129 0.000000 21 H 7.411499 4.989552 2.656360 1.793473 1.782534 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387633 -0.233925 -0.212030 2 8 0 -3.070553 0.363006 -0.143617 3 6 0 -2.081550 -0.486231 0.054362 4 6 0 -0.746779 0.218942 0.112438 5 6 0 0.370857 -0.546093 0.263802 6 6 0 1.672774 0.103632 0.409326 7 6 0 1.768311 1.538519 0.121378 8 6 0 0.630832 2.268942 -0.032432 9 6 0 -0.615093 1.612016 -0.042566 10 1 0 -1.520014 2.189800 -0.206464 11 1 0 0.677251 3.338147 -0.190563 12 1 0 2.757820 1.981439 0.089759 13 1 0 1.842615 0.057268 1.514567 14 7 0 2.859986 -0.728449 -0.114657 15 8 0 3.861823 -0.110386 -0.342408 16 8 0 2.665271 -1.906504 -0.206890 17 1 0 0.299888 -1.628291 0.332229 18 8 0 -2.163864 -1.671159 0.181062 19 1 0 -5.071666 0.592800 -0.366675 20 1 0 -4.421019 -0.935258 -1.042699 21 1 0 -4.596517 -0.751235 0.721603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8206147 0.4370930 0.3582709 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.84355 -19.84319 -19.83185 -19.77629 -15.18605 Alpha occ. eigenvalues -- -10.84289 -10.82557 -10.81367 -10.80612 -10.80545 Alpha occ. eigenvalues -- -10.77704 -10.77097 -10.72245 -1.56080 -1.40353 Alpha occ. eigenvalues -- -1.37995 -1.31126 -1.21448 -1.11849 -1.09610 Alpha occ. eigenvalues -- -0.99410 -0.98258 -0.91664 -0.90299 -0.84953 Alpha occ. eigenvalues -- -0.83235 -0.80940 -0.79898 -0.78694 -0.77178 Alpha occ. eigenvalues -- -0.75649 -0.74136 -0.72783 -0.71180 -0.71098 Alpha occ. eigenvalues -- -0.66662 -0.65459 -0.63316 -0.62855 -0.60501 Alpha occ. eigenvalues -- -0.58170 -0.56710 -0.56050 -0.55841 -0.54047 Alpha occ. eigenvalues -- -0.53043 -0.52528 Alpha virt. eigenvalues -- -0.30869 -0.21075 -0.18924 -0.13746 -0.12462 Alpha virt. eigenvalues -- -0.10589 -0.10071 -0.09391 -0.08066 -0.07739 Alpha virt. eigenvalues -- -0.07187 -0.06157 -0.05689 -0.05181 -0.04411 Alpha virt. eigenvalues -- -0.03699 -0.03333 -0.02564 -0.01993 -0.01418 Alpha virt. eigenvalues -- -0.00590 -0.00282 -0.00211 0.00917 0.01304 Alpha virt. eigenvalues -- 0.01453 0.02736 0.02810 0.03447 0.04080 Alpha virt. eigenvalues -- 0.04781 0.05163 0.05570 0.05806 0.06434 Alpha virt. eigenvalues -- 0.06767 0.06957 0.07728 0.07928 0.08665 Alpha virt. eigenvalues -- 0.09133 0.09438 0.10120 0.10482 0.11020 Alpha virt. eigenvalues -- 0.11974 0.12193 0.12736 0.13732 0.14176 Alpha virt. eigenvalues -- 0.14822 0.15472 0.15944 0.16567 0.16675 Alpha virt. eigenvalues -- 0.17376 0.17906 0.18378 0.19624 0.20205 Alpha virt. eigenvalues -- 0.20647 0.21614 0.22323 0.22741 0.23237 Alpha virt. eigenvalues -- 0.24352 0.25387 0.26228 0.26819 0.27692 Alpha virt. eigenvalues -- 0.28622 0.29479 0.30627 0.32712 0.32823 Alpha virt. eigenvalues -- 0.33166 0.34199 0.34982 0.35673 0.35938 Alpha virt. eigenvalues -- 0.37326 0.37892 0.39281 0.40263 0.41018 Alpha virt. eigenvalues -- 0.42169 0.43206 0.43429 0.44343 0.45654 Alpha virt. eigenvalues -- 0.45753 0.46230 0.47549 0.48925 0.49790 Alpha virt. eigenvalues -- 0.50991 0.51421 0.52188 0.52935 0.53386 Alpha virt. eigenvalues -- 0.53705 0.54826 0.55455 0.56286 0.56893 Alpha virt. eigenvalues -- 0.57912 0.59824 0.61231 0.63013 0.63348 Alpha virt. eigenvalues -- 0.64074 0.65116 0.66296 0.66903 0.68034 Alpha virt. eigenvalues -- 0.70280 0.71074 0.71750 0.73042 0.75269 Alpha virt. eigenvalues -- 0.76131 0.76552 0.77845 0.79377 0.80006 Alpha virt. eigenvalues -- 0.82102 0.84989 0.85911 0.87325 0.90131 Alpha virt. eigenvalues -- 0.91420 0.92933 0.93295 0.94394 0.96168 Alpha virt. eigenvalues -- 0.97261 0.97893 0.98465 1.00126 1.01005 Alpha virt. eigenvalues -- 1.02227 1.03003 1.03411 1.03656 1.04926 Alpha virt. eigenvalues -- 1.05860 1.05963 1.07119 1.08207 1.09210 Alpha virt. eigenvalues -- 1.10712 1.11754 1.13605 1.14215 1.15011 Alpha virt. eigenvalues -- 1.16946 1.17639 1.18648 1.19377 1.19730 Alpha virt. eigenvalues -- 1.21160 1.25150 1.25906 1.29900 1.31781 Alpha virt. eigenvalues -- 1.31850 1.34112 1.35974 1.36723 1.37307 Alpha virt. eigenvalues -- 1.39027 1.42011 1.45327 1.45564 1.48018 Alpha virt. eigenvalues -- 1.48251 1.49817 1.51665 1.52812 1.54132 Alpha virt. eigenvalues -- 1.54926 1.57211 1.59800 1.61979 1.62084 Alpha virt. eigenvalues -- 1.64201 1.67556 1.69835 1.70708 1.72258 Alpha virt. eigenvalues -- 1.73494 1.76822 1.78021 1.79875 1.80378 Alpha virt. eigenvalues -- 1.82529 1.87534 1.88063 1.90095 1.91487 Alpha virt. eigenvalues -- 1.96615 2.00156 2.04855 2.06666 2.08163 Alpha virt. eigenvalues -- 2.08411 2.11612 2.13824 2.16300 2.18991 Alpha virt. eigenvalues -- 2.19359 2.23561 2.24255 2.28079 2.28847 Alpha virt. eigenvalues -- 2.37355 2.39275 2.40192 2.41561 2.44341 Alpha virt. eigenvalues -- 2.45083 2.48897 2.49245 2.52492 2.55022 Alpha virt. eigenvalues -- 2.55539 2.58072 2.60404 2.60442 2.61363 Alpha virt. eigenvalues -- 2.62637 2.66321 2.67651 2.68747 2.71210 Alpha virt. eigenvalues -- 2.73314 2.81255 2.83311 2.85601 2.87903 Alpha virt. eigenvalues -- 2.90006 2.90828 2.95783 2.99085 2.99965 Alpha virt. eigenvalues -- 3.01623 3.03018 3.04269 3.05980 3.09605 Alpha virt. eigenvalues -- 3.10691 3.12766 3.16643 3.18459 3.21579 Alpha virt. eigenvalues -- 3.23291 3.23835 3.27191 3.27875 3.28149 Alpha virt. eigenvalues -- 3.29153 3.31541 3.32427 3.33902 3.35133 Alpha virt. eigenvalues -- 3.35986 3.38467 3.40628 3.41524 3.42442 Alpha virt. eigenvalues -- 3.44834 3.45966 3.49752 3.50308 3.52261 Alpha virt. eigenvalues -- 3.54436 3.56797 3.58923 3.60372 3.63942 Alpha virt. eigenvalues -- 3.64224 3.67535 3.70973 3.71925 3.72875 Alpha virt. eigenvalues -- 3.75773 3.83235 3.84638 3.85925 3.91607 Alpha virt. eigenvalues -- 3.94481 4.00260 4.08317 4.10013 4.15264 Alpha virt. eigenvalues -- 4.30832 4.35648 4.36559 4.46927 4.56149 Alpha virt. eigenvalues -- 4.61562 4.68179 4.71791 4.82048 4.88572 Alpha virt. eigenvalues -- 4.96283 4.97084 4.98397 4.98947 5.00122 Alpha virt. eigenvalues -- 5.02934 5.23771 5.28288 5.30902 5.41461 Alpha virt. eigenvalues -- 5.80060 5.90060 6.07983 6.26135 6.57256 Alpha virt. eigenvalues -- 6.61497 6.62723 6.65647 6.67336 6.74623 Alpha virt. eigenvalues -- 6.77105 6.77507 6.80520 6.85511 6.86717 Alpha virt. eigenvalues -- 6.89980 6.96118 6.99626 7.07087 7.08400 Alpha virt. eigenvalues -- 7.10310 7.13015 7.26913 7.34882 23.59328 Alpha virt. eigenvalues -- 23.78861 23.84181 23.86878 23.91855 23.95339 Alpha virt. eigenvalues -- 24.07722 24.18033 35.46047 49.89194 49.95176 Alpha virt. eigenvalues -- 49.96721 50.02767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062189 0.152100 0.172493 -0.313434 0.044199 -0.055736 2 O 0.152100 8.299027 0.079665 -0.078384 -0.153813 0.013292 3 C 0.172493 0.079665 9.593496 -4.481148 3.895073 -3.450046 4 C -0.313434 -0.078384 -4.481148 13.172096 -5.845889 2.766588 5 C 0.044199 -0.153813 3.895073 -5.845889 22.647241 -11.011835 6 C -0.055736 0.013292 -3.450046 2.766588 -11.011835 19.443530 7 C 0.017956 -0.000149 0.928129 -0.864928 0.556159 -2.979302 8 C -0.009633 0.089738 -0.671684 0.393811 -0.733952 1.629462 9 C -0.054321 0.083843 -0.962076 1.110919 -4.606741 0.843849 10 H 0.000783 0.006824 0.014658 -0.033217 -0.019962 0.010438 11 H 0.000051 0.000023 0.002888 0.012138 -0.003694 0.006035 12 H -0.000006 0.000000 0.001220 0.001049 0.010233 -0.003305 13 H 0.000050 0.000023 0.011955 -0.067932 0.105890 0.279232 14 N 0.000560 -0.000068 0.114963 -0.332467 0.815713 -0.887334 15 O -0.000159 -0.000014 -0.028495 0.030573 -0.348271 0.155845 16 O 0.000262 0.000040 0.039268 0.163867 0.226262 -0.378317 17 H 0.000597 0.001046 -0.008803 -0.020583 0.351121 0.032812 18 O -0.014968 -0.082054 0.323920 -0.115846 0.073334 0.079761 19 H 0.395214 -0.046709 -0.002560 0.037325 0.005656 0.000813 20 H 0.425603 -0.036627 0.007173 -0.008222 -0.008586 -0.001354 21 H 0.420671 -0.038461 0.014112 -0.006475 -0.005029 -0.000691 7 8 9 10 11 12 1 C 0.017956 -0.009633 -0.054321 0.000783 0.000051 -0.000006 2 O -0.000149 0.089738 0.083843 0.006824 0.000023 0.000000 3 C 0.928129 -0.671684 -0.962076 0.014658 0.002888 0.001220 4 C -0.864928 0.393811 1.110919 -0.033217 0.012138 0.001049 5 C 0.556159 -0.733952 -4.606741 -0.019962 -0.003694 0.010233 6 C -2.979302 1.629462 0.843849 0.010438 0.006035 -0.003305 7 C 8.882661 -1.218675 -0.178671 -0.003818 -0.024733 0.396831 8 C -1.218675 8.642464 -2.092310 -0.004135 0.383713 -0.034542 9 C -0.178671 -2.092310 11.755547 0.382391 -0.019827 -0.010488 10 H -0.003818 -0.004135 0.382391 0.418475 -0.002593 -0.000095 11 H -0.024733 0.383713 -0.019827 -0.002593 0.455364 -0.002949 12 H 0.396831 -0.034542 -0.010488 -0.000095 -0.002949 0.411903 13 H 0.008334 -0.028989 -0.008820 0.000018 -0.000218 0.000057 14 N 0.376389 -0.217154 -0.027097 -0.000093 0.000239 -0.006986 15 O -0.037765 0.204178 0.025695 0.000003 0.000049 0.001958 16 O -0.040972 -0.022780 -0.002430 0.000005 -0.000006 -0.000137 17 H 0.007255 -0.004992 -0.004776 -0.000039 0.000026 -0.000068 18 O -0.015531 0.037009 -0.086536 0.000300 -0.000015 0.000003 19 H -0.000364 0.001001 -0.015025 -0.000006 0.000000 0.000000 20 H 0.000389 -0.001022 0.009278 -0.000021 0.000000 0.000000 21 H 0.000332 -0.001611 0.002885 -0.000037 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000050 0.000560 -0.000159 0.000262 0.000597 -0.014968 2 O 0.000023 -0.000068 -0.000014 0.000040 0.001046 -0.082054 3 C 0.011955 0.114963 -0.028495 0.039268 -0.008803 0.323920 4 C -0.067932 -0.332467 0.030573 0.163867 -0.020583 -0.115846 5 C 0.105890 0.815713 -0.348271 0.226262 0.351121 0.073334 6 C 0.279232 -0.887334 0.155845 -0.378317 0.032812 0.079761 7 C 0.008334 0.376389 -0.037765 -0.040972 0.007255 -0.015531 8 C -0.028989 -0.217154 0.204178 -0.022780 -0.004992 0.037009 9 C -0.008820 -0.027097 0.025695 -0.002430 -0.004776 -0.086536 10 H 0.000018 -0.000093 0.000003 0.000005 -0.000039 0.000300 11 H -0.000218 0.000239 0.000049 -0.000006 0.000026 -0.000015 12 H 0.000057 -0.006986 0.001958 -0.000137 -0.000068 0.000003 13 H 0.391100 0.007538 -0.008051 -0.005926 -0.000308 -0.000079 14 N 0.007538 6.114826 0.395271 0.429199 -0.005972 0.000372 15 O -0.008051 0.395271 7.756451 -0.051545 -0.000320 0.000011 16 O -0.005926 0.429199 -0.051545 7.748027 0.003799 -0.000457 17 H -0.000308 -0.005972 -0.000320 0.003799 0.377070 0.010578 18 O -0.000079 0.000372 0.000011 -0.000457 0.010578 8.197912 19 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.003533 20 H 0.000000 -0.000004 0.000000 0.000000 0.000013 -0.007335 21 H 0.000000 0.000001 0.000000 0.000000 0.000005 -0.006468 19 20 21 1 C 0.395214 0.425603 0.420671 2 O -0.046709 -0.036627 -0.038461 3 C -0.002560 0.007173 0.014112 4 C 0.037325 -0.008222 -0.006475 5 C 0.005656 -0.008586 -0.005029 6 C 0.000813 -0.001354 -0.000691 7 C -0.000364 0.000389 0.000332 8 C 0.001001 -0.001022 -0.001611 9 C -0.015025 0.009278 0.002885 10 H -0.000006 -0.000021 -0.000037 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 N 0.000000 -0.000004 0.000001 15 O 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 H -0.000003 0.000013 0.000005 18 O 0.003533 -0.007335 -0.006468 19 H 0.473551 -0.018839 -0.018945 20 H -0.018839 0.471338 -0.025352 21 H -0.018945 -0.025352 0.472274 Mulliken charges: 1 1 C -0.244474 2 O -0.289341 3 C 0.405799 4 C 0.480160 5 C 0.006889 6 C -0.493737 7 C 0.190473 8 C -0.339898 9 C -0.145291 10 H 0.230120 11 H 0.193511 12 H 0.235322 13 H 0.316126 14 N 0.222105 15 O -0.095414 16 O -0.108159 17 H 0.261541 18 O -0.397444 19 H 0.185359 20 H 0.193567 21 H 0.192787 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327239 2 O -0.289341 3 C 0.405799 4 C 0.480160 5 C 0.268430 6 C -0.177610 7 C 0.425795 8 C -0.146388 9 C 0.084829 14 N 0.222105 15 O -0.095414 16 O -0.108159 18 O -0.397444 Electronic spatial extent (au): = 2865.4359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3688 Y= 6.3225 Z= 1.4258 Tot= 6.6242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9162 YY= -61.7407 ZZ= -68.5439 XY= 3.6054 XZ= 6.2026 YZ= -0.8893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1508 YY= -2.6738 ZZ= -9.4770 XY= 3.6054 XZ= 6.2026 YZ= -0.8893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121.7427 YYY= 40.7146 ZZZ= 1.7710 XYY= 11.2969 XXY= 15.7986 XXZ= 4.5366 XZZ= 4.9191 YZZ= -7.0266 YYZ= -3.5065 XYZ= -2.4426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2239.5796 YYYY= -603.4462 ZZZZ= -91.3627 XXXY= 50.1809 XXXZ= 61.8413 YYYX= 3.5941 YYYZ= -10.6178 ZZZX= 3.0558 ZZZY= 0.7197 XXYY= -560.7119 XXZZ= -443.9431 YYZZ= -137.0099 XXYZ= -2.2363 YYXZ= 5.5903 ZZXY= -2.3081 N-N= 7.716677550729D+02 E-N=-3.082371333760D+03 KE= 6.626258980991D+02 B after Tr= 0.014739 -0.061826 -0.006947 Rot= 0.999981 0.002621 0.000759 -0.005554 Ang= 0.71 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 H,6,B12,7,A11,8,D10,0 N,6,B13,7,A12,8,D11,0 O,14,B14,6,A13,7,D12,0 O,14,B15,6,A14,7,D13,0 H,5,B16,6,A15,7,D14,0 O,3,B17,4,A16,5,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.44765558 B2=1.31853182 B3=1.51071341 B4=1.36282806 B5=1.46229522 B6=1.46660834 B7=1.36052708 B8=1.40784369 B9=1.08608372 B10=1.08183134 B11=1.08457672 B12=1.11917538 B13=1.54155346 B14=1.19897878 B15=1.19759549 B16=1.0866793 B17=1.19452144 B18=1.08410835 B19=1.08765476 B20=1.08761812 A1=115.08343976 A2=111.58313464 A3=117.82770775 A4=119.45723868 A5=118.24000118 A6=119.53734001 A7=119.40560547 A8=117.71590359 A9=119.8576514 A10=117.69098041 A11=102.97561772 A12=114.27958692 A13=115.45684886 A14=115.5896881 A15=119.62790859 A16=121.32143656 A17=105.44696147 A18=109.26286066 A19=109.28651009 D1=-179.99720561 D2=-177.631977 D3=-176.15197947 D4=-12.01048386 D5=11.77844028 D6=6.65406485 D7=177.26870883 D8=177.86253906 D9=-171.22990704 D10=-100.1952771 D11=150.83385354 D12=20.12233838 D13=-161.63752584 D14=171.3288003 D15=2.44290085 D16=179.49424027 D17=-60.77267503 D18=59.70757253 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\6-311+G(2d,p)\C8H8N1O4(1+)\ZDANOVSKA IA\16-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1 1. m-nitromethyl benzoate arenium cation\\1,1\C,0.0049756268,0.0062555 843,0.0202023904\O,-0.0196513464,0.0151396523,1.4676212218\C,1.1638765 696,0.0668960862,2.0465073084\C,1.0460812173,0.0723488281,3.5526113967 \C,2.1940083968,0.1735139216,4.2801614858\C,2.129845894,0.0971420233,5 .7390507234\C,0.8140766418,0.1825986136,6.381225512\C,-0.3105335173,0. 086420676,5.6215968329\C,-0.1937156075,0.0378758708,4.2187489905\H,-1. 0929905958,0.0026126313,3.6107696699\H,-1.2901432135,0.0916410801,6.08 06138599\H,0.7854401173,0.2715685844,7.4617674834\H,2.4386165623,-0.95 99534418,5.9384582806\N,3.2417742935,0.879579025,6.4655454902\O,3.0233 911406,1.1370792915,7.6160030209\O,4.2175592559,1.117611896,5.81330395 4\H,3.1596192963,0.2551980797,3.78843475\O,2.2288433027,0.1049408623,1 .5068037631\H,-1.033644241,-0.047017697,-0.2859375317\H,0.4757790067,0 .9196355543,-0.3362721462\H,0.5641847741,-0.8606637628,-0.3242524697\\ Version=EM64L-G09RevD.01\State=1-A\HF=-664.8234949\RMSD=6.377e-09\RMSF =1.277e-05\Dipole=-2.3566028,-0.9795614,0.5282611\Quadrupole=-1.539326 6,-8.098325,9.6376517,-1.218338,2.8474877,-2.5456184\PG=C01 [X(C8H8N1O 4)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 4 hours 39 minutes 57.2 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:17:24 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-13362/124357/Gau-3170.chk" ----------------------------------------- 11. m-nitromethyl benzoate arenium cation ----------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0144634136,-0.032282784,0.019411464 O,0,-0.0101635596,-0.023398716,1.4668302954 C,0,1.1733643565,0.0283577179,2.0457163819 C,0,1.0555690041,0.0338104598,3.5518204703 C,0,2.2034961836,0.1349755533,4.2793705594 C,0,2.1393336808,0.058603655,5.7382597969 C,0,0.8235644286,0.1440602453,6.3804345855 C,0,-0.3010457304,0.0478823077,5.6208059065 C,0,-0.1842278207,-0.0006624975,4.2179580641 H,0,-1.0835028089,-0.035925737,3.6099787435 H,0,-1.2806554267,0.0531027118,6.0798229334 H,0,0.7949279041,0.2330302161,7.4609765569 H,0,2.4481043491,-0.9984918101,5.9376673541 N,0,3.2512620803,0.8410406567,6.4647545637 O,0,3.0328789275,1.0985409232,7.6152120945 O,0,4.2270470427,1.0790735277,5.8125130276 H,0,3.1691070831,0.2166597114,3.7876438235 O,0,2.2383310895,0.066402494,1.5060128367 H,0,-1.0241564542,-0.0855560653,-0.2867284581 H,0,0.4852667935,0.881097186,-0.3370630726 H,0,0.573672561,-0.8992021311,-0.3250433962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0841 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3185 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5107 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.1945 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3628 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4078 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4623 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4666 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.5416 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3605 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.199 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1976 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 105.447 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.2629 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.2865 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 111.31 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 111.345 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 110.0601 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.0834 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.5831 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 127.0954 calculate D2E/DX2 analytically ! ! A10 A(4,3,18) 121.3214 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.8277 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.7038 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 119.4056 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.4572 calculate D2E/DX2 analytically ! ! A15 A(4,5,17) 120.8291 calculate D2E/DX2 analytically ! ! A16 A(6,5,17) 119.6279 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.24 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 102.4146 calculate D2E/DX2 analytically ! ! A19 A(5,6,14) 114.3317 calculate D2E/DX2 analytically ! ! A20 A(7,6,13) 102.9756 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 114.2796 calculate D2E/DX2 analytically ! ! A22 A(13,6,14) 101.3288 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 119.5373 calculate D2E/DX2 analytically ! ! A24 A(6,7,12) 117.691 calculate D2E/DX2 analytically ! ! A25 A(8,7,12) 122.6994 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 119.3379 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 120.7474 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 119.8577 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 122.9182 calculate D2E/DX2 analytically ! ! A30 A(4,9,10) 117.7159 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 119.3391 calculate D2E/DX2 analytically ! ! A32 A(6,14,15) 115.4568 calculate D2E/DX2 analytically ! ! A33 A(6,14,16) 115.5897 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 128.9252 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 179.4942 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,3) -60.7727 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 59.7076 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.9972 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,18) -0.0774 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -177.632 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) -0.5371 calculate D2E/DX2 analytically ! ! D8 D(18,3,4,5) 2.4429 calculate D2E/DX2 analytically ! ! D9 D(18,3,4,9) 179.5378 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) -176.152 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,17) 0.4676 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 6.6541 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,17) -176.7263 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -177.8837 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.2179 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) -0.8328 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 177.2687 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -12.0105 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 100.274 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,14) -151.0455 calculate D2E/DX2 analytically ! ! D21 D(17,5,6,7) 171.3288 calculate D2E/DX2 analytically ! ! D22 D(17,5,6,13) -76.3867 calculate D2E/DX2 analytically ! ! D23 D(17,5,6,14) 32.2938 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 11.7784 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,12) -171.2299 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,8) -100.1953 calculate D2E/DX2 analytically ! ! D27 D(13,6,7,12) 76.7964 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,8) 150.8339 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,12) -32.1745 calculate D2E/DX2 analytically ! ! D30 D(5,6,14,15) 160.8056 calculate D2E/DX2 analytically ! ! D31 D(5,6,14,16) -20.9543 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,15) 20.1223 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,16) -161.6375 calculate D2E/DX2 analytically ! ! D34 D(13,6,14,15) -89.8515 calculate D2E/DX2 analytically ! ! D35 D(13,6,14,16) 88.3886 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -6.1708 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,11) 176.5795 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,9) 176.9948 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,11) -0.2549 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,4) 0.588 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) -177.484 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,4) 177.8625 calculate D2E/DX2 analytically ! ! D43 D(11,8,9,10) -0.2095 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 0.014463 -0.032283 0.019411 2 8 0 -0.010164 -0.023399 1.466830 3 6 0 1.173364 0.028358 2.045716 4 6 0 1.055569 0.033810 3.551820 5 6 0 2.203496 0.134976 4.279371 6 6 0 2.139334 0.058604 5.738260 7 6 0 0.823564 0.144060 6.380435 8 6 0 -0.301046 0.047882 5.620806 9 6 0 -0.184228 -0.000662 4.217958 10 1 0 -1.083503 -0.035926 3.609979 11 1 0 -1.280655 0.053103 6.079823 12 1 0 0.794928 0.233030 7.460977 13 1 0 2.448104 -0.998492 5.937667 14 7 0 3.251262 0.841041 6.464755 15 8 0 3.032879 1.098541 7.615212 16 8 0 4.227047 1.079074 5.812513 17 1 0 3.169107 0.216660 3.787644 18 8 0 2.238331 0.066402 1.506013 19 1 0 -1.024156 -0.085556 -0.286728 20 1 0 0.485267 0.881097 -0.337063 21 1 0 0.573673 -0.899202 -0.325043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447656 0.000000 3 C 2.335089 1.318532 0.000000 4 C 3.683230 2.342273 1.510713 0.000000 5 C 4.792399 3.582702 2.462062 1.362828 0.000000 6 C 6.101521 4.782486 3.816921 2.440426 1.462295 7 C 6.414698 4.986647 4.350348 2.840253 2.513715 8 C 5.610846 4.164758 3.867238 2.474127 2.842493 9 C 4.203364 2.756723 2.561744 1.407844 2.392362 10 H 3.754693 2.396935 2.746725 2.140998 3.358818 11 H 6.197839 4.785363 4.721953 3.442254 3.922709 12 H 7.487083 6.053405 5.432324 3.922897 3.480847 13 H 6.471624 5.194446 4.222163 2.949079 2.023494 14 N 7.265123 6.030207 4.950355 3.736024 2.524331 15 O 8.251411 6.951364 5.968448 4.642689 3.569898 16 O 7.248517 6.168821 4.961627 4.032565 2.708617 17 H 4.920704 3.943547 2.655703 2.134500 1.086679 18 O 2.676810 2.250628 1.194521 2.363328 2.774424 19 H 1.084108 2.026577 3.206614 4.367375 5.596038 20 H 1.087655 2.077882 2.622648 4.020765 4.982015 21 H 1.087618 2.078150 2.615435 4.016567 4.992642 6 7 8 9 10 6 C 0.000000 7 C 1.466608 0.000000 8 C 2.443228 1.360527 0.000000 9 C 2.777367 2.390166 1.408540 0.000000 10 H 3.863313 3.368193 2.159326 1.086084 0.000000 11 H 3.437008 2.127530 1.081831 2.161385 2.479299 12 H 2.192169 1.084577 2.149806 3.395663 4.293137 13 H 1.119175 2.034846 2.958568 3.298823 4.337847 14 N 1.541553 2.527174 3.736340 4.190364 5.263934 15 O 2.324402 2.704955 4.024499 4.806179 5.854358 16 O 2.324956 3.574980 4.647981 4.813292 5.856306 17 H 2.211406 3.497057 3.928222 3.387810 4.263808 18 O 4.233412 5.076178 4.835318 3.637023 3.933411 19 H 6.806536 6.922273 5.953122 4.583109 3.897475 20 H 6.349959 6.766272 6.067020 4.687637 4.345240 21 H 6.335008 6.790749 6.084014 4.692616 4.356131 11 12 13 14 15 11 H 0.000000 12 H 2.499601 0.000000 13 H 3.876817 2.563223 0.000000 14 N 4.615983 2.719506 2.075274 0.000000 15 O 4.696482 2.404438 2.748393 1.198979 0.000000 16 O 5.608820 3.900341 2.737988 1.197595 2.162439 17 H 5.008116 4.373828 2.572749 2.750186 3.930210 18 O 5.770891 6.129663 4.562627 5.120079 6.246514 19 H 6.373225 7.964766 7.185621 8.044893 8.961154 20 H 6.706749 7.831047 6.837970 7.342824 8.353220 21 H 6.735557 7.871023 6.537958 7.503285 8.549054 16 17 18 19 20 16 O 0.000000 17 H 2.441944 0.000000 18 O 4.850406 2.468757 0.000000 19 H 8.132174 5.854511 3.725700 0.000000 20 H 7.201208 4.965650 2.670934 1.793129 0.000000 21 H 7.411499 4.989552 2.656360 1.793473 1.782534 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387633 -0.233925 -0.212030 2 8 0 -3.070553 0.363006 -0.143617 3 6 0 -2.081550 -0.486231 0.054362 4 6 0 -0.746779 0.218942 0.112438 5 6 0 0.370857 -0.546093 0.263802 6 6 0 1.672774 0.103632 0.409326 7 6 0 1.768311 1.538519 0.121378 8 6 0 0.630832 2.268942 -0.032432 9 6 0 -0.615093 1.612016 -0.042566 10 1 0 -1.520014 2.189800 -0.206464 11 1 0 0.677251 3.338147 -0.190563 12 1 0 2.757820 1.981439 0.089759 13 1 0 1.842615 0.057268 1.514567 14 7 0 2.859986 -0.728449 -0.114657 15 8 0 3.861823 -0.110386 -0.342408 16 8 0 2.665271 -1.906504 -0.206890 17 1 0 0.299888 -1.628291 0.332229 18 8 0 -2.163864 -1.671159 0.181062 19 1 0 -5.071666 0.592800 -0.366675 20 1 0 -4.421019 -0.935258 -1.042699 21 1 0 -4.596517 -0.751235 0.721603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8206147 0.4370930 0.3582709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.6677550729 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124357/Gau-3170.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.823494927 A.U. after 2 cycles NFock= 2 Conv=0.16D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 399 NBasis= 399 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 399 NOA= 47 NOB= 47 NVA= 352 NVB= 352 **** Warning!!: The largest alpha MO coefficient is 0.16514468D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.51D-14 1.52D-09 XBig12= 9.41D+01 4.29D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.51D-14 1.52D-09 XBig12= 2.51D+01 1.43D+00. 63 vectors produced by pass 2 Test12= 2.51D-14 1.52D-09 XBig12= 6.92D-01 1.02D-01. 63 vectors produced by pass 3 Test12= 2.51D-14 1.52D-09 XBig12= 8.17D-03 9.58D-03. 63 vectors produced by pass 4 Test12= 2.51D-14 1.52D-09 XBig12= 6.86D-05 1.06D-03. 63 vectors produced by pass 5 Test12= 2.51D-14 1.52D-09 XBig12= 4.27D-07 6.64D-05. 59 vectors produced by pass 6 Test12= 2.51D-14 1.52D-09 XBig12= 1.86D-09 4.33D-06. 21 vectors produced by pass 7 Test12= 2.51D-14 1.52D-09 XBig12= 9.33D-12 2.75D-07. 10 vectors produced by pass 8 Test12= 2.51D-14 1.52D-09 XBig12= 3.45D-13 7.78D-08. 10 vectors produced by pass 9 Test12= 2.51D-14 1.52D-09 XBig12= 5.83D-14 2.18D-08. 10 vectors produced by pass 10 Test12= 2.51D-14 1.52D-09 XBig12= 4.38D-15 5.60D-09. 9 vectors produced by pass 11 Test12= 2.51D-14 1.52D-09 XBig12= 5.32D-16 2.38D-09. 9 vectors produced by pass 12 Test12= 2.51D-14 1.52D-09 XBig12= 6.29D-16 2.93D-09. 9 vectors produced by pass 13 Test12= 2.51D-14 1.52D-09 XBig12= 1.49D-15 3.53D-09. 9 vectors produced by pass 14 Test12= 2.51D-14 1.52D-09 XBig12= 3.58D-15 7.10D-09. 9 vectors produced by pass 15 Test12= 2.51D-14 1.52D-09 XBig12= 2.08D-15 4.52D-09. 9 vectors produced by pass 16 Test12= 2.51D-14 1.52D-09 XBig12= 1.75D-15 4.40D-09. 8 vectors produced by pass 17 Test12= 2.51D-14 1.52D-09 XBig12= 1.23D-15 3.55D-09. 7 vectors produced by pass 18 Test12= 2.51D-14 1.52D-09 XBig12= 1.30D-15 3.61D-09. 7 vectors produced by pass 19 Test12= 2.51D-14 1.52D-09 XBig12= 2.18D-15 3.86D-09. 7 vectors produced by pass 20 Test12= 2.51D-14 1.52D-09 XBig12= 1.50D-15 3.29D-09. 6 vectors produced by pass 21 Test12= 2.51D-14 1.52D-09 XBig12= 1.19D-15 3.44D-09. 4 vectors produced by pass 22 Test12= 2.51D-14 1.52D-09 XBig12= 1.17D-15 3.20D-09. 4 vectors produced by pass 23 Test12= 2.51D-14 1.52D-09 XBig12= 1.54D-15 3.26D-09. 4 vectors produced by pass 24 Test12= 2.51D-14 1.52D-09 XBig12= 1.68D-15 3.52D-09. 4 vectors produced by pass 25 Test12= 2.51D-14 1.52D-09 XBig12= 1.85D-15 4.34D-09. 4 vectors produced by pass 26 Test12= 2.51D-14 1.52D-09 XBig12= 7.24D-16 2.41D-09. 4 vectors produced by pass 27 Test12= 2.51D-14 1.52D-09 XBig12= 1.16D-15 2.94D-09. 4 vectors produced by pass 28 Test12= 2.51D-14 1.52D-09 XBig12= 1.14D-15 3.23D-09. 2 vectors produced by pass 29 Test12= 2.51D-14 1.52D-09 XBig12= 4.05D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 607 with 66 vectors. Isotropic polarizability for W= 0.000000 110.55 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.84355 -19.84319 -19.83185 -19.77629 -15.18605 Alpha occ. eigenvalues -- -10.84289 -10.82557 -10.81367 -10.80612 -10.80545 Alpha occ. eigenvalues -- -10.77704 -10.77097 -10.72245 -1.56080 -1.40353 Alpha occ. eigenvalues -- -1.37995 -1.31126 -1.21448 -1.11849 -1.09610 Alpha occ. eigenvalues -- -0.99410 -0.98258 -0.91664 -0.90299 -0.84953 Alpha occ. eigenvalues -- -0.83235 -0.80940 -0.79898 -0.78694 -0.77178 Alpha occ. eigenvalues -- -0.75649 -0.74136 -0.72783 -0.71180 -0.71098 Alpha occ. eigenvalues -- -0.66662 -0.65459 -0.63316 -0.62855 -0.60501 Alpha occ. eigenvalues -- -0.58170 -0.56710 -0.56050 -0.55841 -0.54047 Alpha occ. eigenvalues -- -0.53043 -0.52528 Alpha virt. eigenvalues -- -0.30869 -0.21075 -0.18924 -0.13746 -0.12462 Alpha virt. eigenvalues -- -0.10589 -0.10071 -0.09391 -0.08066 -0.07739 Alpha virt. eigenvalues -- -0.07187 -0.06157 -0.05689 -0.05181 -0.04411 Alpha virt. eigenvalues -- -0.03699 -0.03333 -0.02564 -0.01993 -0.01418 Alpha virt. eigenvalues -- -0.00590 -0.00282 -0.00211 0.00917 0.01304 Alpha virt. eigenvalues -- 0.01453 0.02736 0.02810 0.03447 0.04080 Alpha virt. eigenvalues -- 0.04781 0.05163 0.05570 0.05806 0.06434 Alpha virt. eigenvalues -- 0.06767 0.06957 0.07728 0.07928 0.08665 Alpha virt. eigenvalues -- 0.09133 0.09438 0.10120 0.10482 0.11020 Alpha virt. eigenvalues -- 0.11974 0.12193 0.12736 0.13732 0.14176 Alpha virt. eigenvalues -- 0.14822 0.15472 0.15944 0.16567 0.16675 Alpha virt. eigenvalues -- 0.17376 0.17906 0.18378 0.19624 0.20205 Alpha virt. eigenvalues -- 0.20647 0.21614 0.22323 0.22741 0.23237 Alpha virt. eigenvalues -- 0.24352 0.25387 0.26228 0.26819 0.27692 Alpha virt. eigenvalues -- 0.28622 0.29479 0.30627 0.32712 0.32823 Alpha virt. eigenvalues -- 0.33166 0.34199 0.34982 0.35673 0.35938 Alpha virt. eigenvalues -- 0.37326 0.37892 0.39281 0.40263 0.41018 Alpha virt. eigenvalues -- 0.42169 0.43206 0.43429 0.44343 0.45654 Alpha virt. eigenvalues -- 0.45753 0.46230 0.47549 0.48925 0.49790 Alpha virt. eigenvalues -- 0.50991 0.51421 0.52188 0.52935 0.53386 Alpha virt. eigenvalues -- 0.53705 0.54826 0.55455 0.56286 0.56893 Alpha virt. eigenvalues -- 0.57912 0.59824 0.61231 0.63013 0.63348 Alpha virt. eigenvalues -- 0.64074 0.65116 0.66296 0.66903 0.68034 Alpha virt. eigenvalues -- 0.70280 0.71074 0.71750 0.73042 0.75269 Alpha virt. eigenvalues -- 0.76131 0.76552 0.77845 0.79377 0.80006 Alpha virt. eigenvalues -- 0.82102 0.84989 0.85911 0.87325 0.90131 Alpha virt. eigenvalues -- 0.91420 0.92933 0.93295 0.94394 0.96168 Alpha virt. eigenvalues -- 0.97261 0.97893 0.98465 1.00126 1.01005 Alpha virt. eigenvalues -- 1.02227 1.03003 1.03411 1.03656 1.04926 Alpha virt. eigenvalues -- 1.05860 1.05963 1.07119 1.08207 1.09210 Alpha virt. eigenvalues -- 1.10712 1.11754 1.13605 1.14215 1.15011 Alpha virt. eigenvalues -- 1.16946 1.17639 1.18648 1.19377 1.19730 Alpha virt. eigenvalues -- 1.21160 1.25150 1.25906 1.29900 1.31781 Alpha virt. eigenvalues -- 1.31850 1.34112 1.35974 1.36723 1.37307 Alpha virt. eigenvalues -- 1.39027 1.42011 1.45327 1.45564 1.48018 Alpha virt. eigenvalues -- 1.48251 1.49817 1.51665 1.52812 1.54132 Alpha virt. eigenvalues -- 1.54926 1.57211 1.59800 1.61979 1.62084 Alpha virt. eigenvalues -- 1.64201 1.67556 1.69835 1.70708 1.72258 Alpha virt. eigenvalues -- 1.73494 1.76822 1.78021 1.79875 1.80378 Alpha virt. eigenvalues -- 1.82529 1.87534 1.88063 1.90095 1.91487 Alpha virt. eigenvalues -- 1.96615 2.00156 2.04855 2.06666 2.08163 Alpha virt. eigenvalues -- 2.08411 2.11612 2.13824 2.16300 2.18991 Alpha virt. eigenvalues -- 2.19359 2.23561 2.24255 2.28079 2.28847 Alpha virt. eigenvalues -- 2.37355 2.39275 2.40192 2.41561 2.44341 Alpha virt. eigenvalues -- 2.45083 2.48897 2.49245 2.52492 2.55022 Alpha virt. eigenvalues -- 2.55539 2.58072 2.60404 2.60442 2.61363 Alpha virt. eigenvalues -- 2.62637 2.66321 2.67651 2.68747 2.71210 Alpha virt. eigenvalues -- 2.73314 2.81255 2.83311 2.85601 2.87903 Alpha virt. eigenvalues -- 2.90006 2.90828 2.95783 2.99085 2.99965 Alpha virt. eigenvalues -- 3.01623 3.03018 3.04269 3.05980 3.09605 Alpha virt. eigenvalues -- 3.10691 3.12766 3.16643 3.18459 3.21579 Alpha virt. eigenvalues -- 3.23291 3.23835 3.27191 3.27875 3.28149 Alpha virt. eigenvalues -- 3.29153 3.31541 3.32427 3.33902 3.35133 Alpha virt. eigenvalues -- 3.35986 3.38467 3.40628 3.41524 3.42442 Alpha virt. eigenvalues -- 3.44834 3.45966 3.49752 3.50308 3.52261 Alpha virt. eigenvalues -- 3.54436 3.56797 3.58923 3.60372 3.63942 Alpha virt. eigenvalues -- 3.64224 3.67535 3.70973 3.71925 3.72875 Alpha virt. eigenvalues -- 3.75773 3.83235 3.84638 3.85925 3.91607 Alpha virt. eigenvalues -- 3.94481 4.00260 4.08317 4.10013 4.15264 Alpha virt. eigenvalues -- 4.30832 4.35648 4.36559 4.46927 4.56149 Alpha virt. eigenvalues -- 4.61562 4.68179 4.71791 4.82048 4.88572 Alpha virt. eigenvalues -- 4.96283 4.97084 4.98397 4.98947 5.00122 Alpha virt. eigenvalues -- 5.02934 5.23771 5.28288 5.30902 5.41461 Alpha virt. eigenvalues -- 5.80060 5.90060 6.07983 6.26135 6.57256 Alpha virt. eigenvalues -- 6.61497 6.62723 6.65647 6.67336 6.74623 Alpha virt. eigenvalues -- 6.77105 6.77507 6.80520 6.85511 6.86717 Alpha virt. eigenvalues -- 6.89980 6.96118 6.99626 7.07087 7.08400 Alpha virt. eigenvalues -- 7.10310 7.13015 7.26913 7.34882 23.59328 Alpha virt. eigenvalues -- 23.78861 23.84181 23.86878 23.91855 23.95339 Alpha virt. eigenvalues -- 24.07722 24.18033 35.46047 49.89194 49.95176 Alpha virt. eigenvalues -- 49.96721 50.02767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062189 0.152100 0.172493 -0.313434 0.044199 -0.055736 2 O 0.152100 8.299027 0.079665 -0.078384 -0.153813 0.013292 3 C 0.172493 0.079665 9.593495 -4.481148 3.895072 -3.450045 4 C -0.313434 -0.078384 -4.481148 13.172095 -5.845888 2.766587 5 C 0.044199 -0.153813 3.895072 -5.845888 22.647240 -11.011833 6 C -0.055736 0.013292 -3.450045 2.766587 -11.011833 19.443527 7 C 0.017956 -0.000149 0.928128 -0.864927 0.556158 -2.979301 8 C -0.009633 0.089738 -0.671683 0.393811 -0.733952 1.629461 9 C -0.054321 0.083843 -0.962076 1.110919 -4.606741 0.843849 10 H 0.000783 0.006824 0.014658 -0.033217 -0.019962 0.010438 11 H 0.000051 0.000023 0.002888 0.012138 -0.003694 0.006035 12 H -0.000006 0.000000 0.001220 0.001049 0.010233 -0.003305 13 H 0.000050 0.000023 0.011955 -0.067932 0.105890 0.279232 14 N 0.000560 -0.000068 0.114963 -0.332467 0.815712 -0.887333 15 O -0.000159 -0.000014 -0.028495 0.030573 -0.348271 0.155845 16 O 0.000262 0.000040 0.039268 0.163867 0.226262 -0.378317 17 H 0.000597 0.001046 -0.008803 -0.020583 0.351121 0.032812 18 O -0.014968 -0.082054 0.323920 -0.115846 0.073334 0.079761 19 H 0.395214 -0.046709 -0.002560 0.037325 0.005656 0.000813 20 H 0.425603 -0.036627 0.007173 -0.008222 -0.008586 -0.001354 21 H 0.420671 -0.038461 0.014112 -0.006475 -0.005029 -0.000691 7 8 9 10 11 12 1 C 0.017956 -0.009633 -0.054321 0.000783 0.000051 -0.000006 2 O -0.000149 0.089738 0.083843 0.006824 0.000023 0.000000 3 C 0.928128 -0.671683 -0.962076 0.014658 0.002888 0.001220 4 C -0.864927 0.393811 1.110919 -0.033217 0.012138 0.001049 5 C 0.556158 -0.733952 -4.606741 -0.019962 -0.003694 0.010233 6 C -2.979301 1.629461 0.843849 0.010438 0.006035 -0.003305 7 C 8.882660 -1.218675 -0.178670 -0.003818 -0.024733 0.396831 8 C -1.218675 8.642464 -2.092310 -0.004135 0.383713 -0.034542 9 C -0.178670 -2.092310 11.755548 0.382391 -0.019827 -0.010488 10 H -0.003818 -0.004135 0.382391 0.418475 -0.002593 -0.000095 11 H -0.024733 0.383713 -0.019827 -0.002593 0.455364 -0.002949 12 H 0.396831 -0.034542 -0.010488 -0.000095 -0.002949 0.411903 13 H 0.008334 -0.028989 -0.008820 0.000018 -0.000218 0.000057 14 N 0.376389 -0.217154 -0.027097 -0.000093 0.000239 -0.006986 15 O -0.037765 0.204178 0.025695 0.000003 0.000049 0.001958 16 O -0.040972 -0.022780 -0.002430 0.000005 -0.000006 -0.000137 17 H 0.007255 -0.004992 -0.004776 -0.000039 0.000026 -0.000068 18 O -0.015531 0.037009 -0.086536 0.000300 -0.000015 0.000003 19 H -0.000364 0.001001 -0.015025 -0.000006 0.000000 0.000000 20 H 0.000389 -0.001022 0.009278 -0.000021 0.000000 0.000000 21 H 0.000332 -0.001611 0.002885 -0.000037 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000050 0.000560 -0.000159 0.000262 0.000597 -0.014968 2 O 0.000023 -0.000068 -0.000014 0.000040 0.001046 -0.082054 3 C 0.011955 0.114963 -0.028495 0.039268 -0.008803 0.323920 4 C -0.067932 -0.332467 0.030573 0.163867 -0.020583 -0.115846 5 C 0.105890 0.815712 -0.348271 0.226262 0.351121 0.073334 6 C 0.279232 -0.887333 0.155845 -0.378317 0.032812 0.079761 7 C 0.008334 0.376389 -0.037765 -0.040972 0.007255 -0.015531 8 C -0.028989 -0.217154 0.204178 -0.022780 -0.004992 0.037009 9 C -0.008820 -0.027097 0.025695 -0.002430 -0.004776 -0.086536 10 H 0.000018 -0.000093 0.000003 0.000005 -0.000039 0.000300 11 H -0.000218 0.000239 0.000049 -0.000006 0.000026 -0.000015 12 H 0.000057 -0.006986 0.001958 -0.000137 -0.000068 0.000003 13 H 0.391100 0.007538 -0.008051 -0.005926 -0.000308 -0.000079 14 N 0.007538 6.114826 0.395271 0.429199 -0.005972 0.000372 15 O -0.008051 0.395271 7.756451 -0.051545 -0.000320 0.000011 16 O -0.005926 0.429199 -0.051545 7.748027 0.003799 -0.000457 17 H -0.000308 -0.005972 -0.000320 0.003799 0.377070 0.010578 18 O -0.000079 0.000372 0.000011 -0.000457 0.010578 8.197912 19 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.003533 20 H 0.000000 -0.000004 0.000000 0.000000 0.000013 -0.007335 21 H 0.000000 0.000001 0.000000 0.000000 0.000005 -0.006468 19 20 21 1 C 0.395214 0.425603 0.420671 2 O -0.046709 -0.036627 -0.038461 3 C -0.002560 0.007173 0.014112 4 C 0.037325 -0.008222 -0.006475 5 C 0.005656 -0.008586 -0.005029 6 C 0.000813 -0.001354 -0.000691 7 C -0.000364 0.000389 0.000332 8 C 0.001001 -0.001022 -0.001611 9 C -0.015025 0.009278 0.002885 10 H -0.000006 -0.000021 -0.000037 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 N 0.000000 -0.000004 0.000001 15 O 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 H -0.000003 0.000013 0.000005 18 O 0.003533 -0.007335 -0.006468 19 H 0.473551 -0.018839 -0.018945 20 H -0.018839 0.471338 -0.025352 21 H -0.018945 -0.025352 0.472274 Mulliken charges: 1 1 C -0.244474 2 O -0.289341 3 C 0.405799 4 C 0.480160 5 C 0.006889 6 C -0.493737 7 C 0.190473 8 C -0.339899 9 C -0.145292 10 H 0.230120 11 H 0.193511 12 H 0.235322 13 H 0.316127 14 N 0.222105 15 O -0.095414 16 O -0.108159 17 H 0.261541 18 O -0.397444 19 H 0.185359 20 H 0.193567 21 H 0.192787 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327239 2 O -0.289341 3 C 0.405799 4 C 0.480160 5 C 0.268431 6 C -0.177610 7 C 0.425795 8 C -0.146388 9 C 0.084829 14 N 0.222105 15 O -0.095414 16 O -0.108159 18 O -0.397444 APT charges: 1 1 C 0.473925 2 O -0.921770 3 C 1.234777 4 C -0.350971 5 C 0.165541 6 C -0.223086 7 C 0.164160 8 C -0.330119 9 C 0.490483 10 H 0.148331 11 H 0.116445 12 H 0.157766 13 H 0.208982 14 N 1.398487 15 O -0.663502 16 O -0.641613 17 H 0.181054 18 O -0.691540 19 H 0.044031 20 H 0.020711 21 H 0.017906 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.556573 2 O -0.921770 3 C 1.234777 4 C -0.350971 5 C 0.346595 6 C -0.014104 7 C 0.321927 8 C -0.213674 9 C 0.638814 14 N 1.398487 15 O -0.663502 16 O -0.641613 18 O -0.691540 Electronic spatial extent (au): = 2865.4359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3688 Y= 6.3225 Z= 1.4258 Tot= 6.6242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9162 YY= -61.7407 ZZ= -68.5439 XY= 3.6054 XZ= 6.2026 YZ= -0.8893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1508 YY= -2.6738 ZZ= -9.4770 XY= 3.6054 XZ= 6.2026 YZ= -0.8893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121.7427 YYY= 40.7146 ZZZ= 1.7710 XYY= 11.2969 XXY= 15.7986 XXZ= 4.5366 XZZ= 4.9191 YZZ= -7.0266 YYZ= -3.5065 XYZ= -2.4426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2239.5796 YYYY= -603.4462 ZZZZ= -91.3627 XXXY= 50.1810 XXXZ= 61.8413 YYYX= 3.5941 YYYZ= -10.6178 ZZZX= 3.0558 ZZZY= 0.7197 XXYY= -560.7119 XXZZ= -443.9431 YYZZ= -137.0099 XXYZ= -2.2363 YYXZ= 5.5903 ZZXY= -2.3081 N-N= 7.716677550729D+02 E-N=-3.082371334763D+03 KE= 6.626258983743D+02 Exact polarizability: 150.518 -0.239 117.896 1.534 -3.180 63.246 Approx polarizability: 168.491 1.929 169.315 2.272 -7.098 88.683 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.4383 -0.0004 0.0001 0.0002 10.1899 14.8913 Low frequencies --- 41.5426 43.7635 94.1745 Diagonal vibrational polarizability: 37.1067632 20.4020595 30.2644220 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 -- 40.5671 43.3916 94.0566 Red. masses -- 11.7922 6.1400 3.2471 Frc consts -- 0.0114 0.0068 0.0169 IR Inten -- 0.8700 0.3913 0.9101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 -0.05 0.03 0.29 0.05 -0.09 -0.16 2 8 0.01 -0.03 -0.12 -0.04 0.02 0.21 0.00 -0.01 0.13 3 6 -0.01 0.00 0.09 -0.01 -0.01 -0.08 0.03 0.01 0.06 4 6 0.00 0.00 0.01 -0.01 -0.01 -0.10 0.00 0.05 0.13 5 6 -0.01 0.00 0.02 -0.01 0.00 -0.08 0.00 0.06 0.17 6 6 0.00 -0.01 -0.02 -0.02 0.01 -0.05 0.02 0.05 0.06 7 6 0.00 -0.01 -0.05 -0.01 0.00 -0.10 0.02 0.02 -0.08 8 6 0.00 -0.01 -0.08 -0.01 -0.01 -0.14 0.02 0.02 -0.08 9 6 0.00 -0.01 -0.06 -0.01 -0.01 -0.11 0.01 0.04 0.03 10 1 0.00 -0.02 -0.10 -0.01 -0.01 -0.10 0.01 0.04 0.01 11 1 0.00 -0.02 -0.12 -0.01 -0.01 -0.18 0.02 0.01 -0.18 12 1 0.00 -0.02 -0.06 -0.01 0.00 -0.08 0.02 0.01 -0.18 13 1 0.02 0.03 -0.02 -0.09 0.07 -0.03 0.12 0.13 0.04 14 7 0.01 0.02 -0.03 0.03 0.00 0.09 -0.05 -0.02 -0.01 15 8 0.16 -0.03 0.49 0.08 -0.01 0.27 -0.02 -0.08 -0.01 16 8 -0.12 0.08 -0.54 0.01 0.01 0.00 -0.14 0.00 -0.06 17 1 -0.02 0.00 0.07 0.00 0.00 -0.08 -0.01 0.06 0.23 18 8 -0.03 0.03 0.32 0.02 -0.03 -0.31 0.08 -0.01 -0.09 19 1 0.02 -0.06 -0.30 -0.08 0.07 0.59 -0.01 -0.09 0.12 20 1 0.04 -0.25 0.14 -0.18 0.23 0.13 0.15 0.23 -0.44 21 1 -0.06 0.22 0.08 0.11 -0.18 0.20 0.04 -0.48 -0.37 4 5 6 A A A Frequencies -- 118.5649 124.6991 148.2957 Red. masses -- 3.3879 4.4196 1.4111 Frc consts -- 0.0281 0.0405 0.0183 IR Inten -- 3.5874 2.3125 0.2266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 -0.15 0.00 0.17 0.03 -0.01 -0.04 0.02 2 8 0.02 0.04 0.08 0.06 0.03 0.00 -0.01 -0.01 -0.05 3 6 -0.04 -0.03 0.09 0.00 -0.06 -0.02 0.00 0.01 -0.01 4 6 -0.01 -0.08 0.06 0.03 -0.10 0.01 0.00 0.02 -0.06 5 6 0.01 -0.07 -0.05 0.02 -0.06 0.21 -0.01 0.01 -0.06 6 6 0.00 -0.03 -0.10 0.02 -0.02 0.21 -0.01 -0.01 0.00 7 6 -0.04 -0.03 -0.13 -0.02 -0.03 0.15 0.01 0.00 0.07 8 6 -0.06 -0.05 -0.02 -0.01 -0.07 -0.10 0.02 0.01 0.03 9 6 -0.05 -0.07 0.10 0.02 -0.12 -0.20 0.02 0.02 -0.05 10 1 -0.08 -0.08 0.22 0.03 -0.18 -0.44 0.03 0.03 -0.09 11 1 -0.09 -0.05 -0.03 -0.02 -0.09 -0.22 0.03 0.02 0.06 12 1 -0.05 -0.02 -0.22 -0.03 0.00 0.22 0.01 0.00 0.14 13 1 -0.03 0.04 -0.09 0.15 -0.07 0.18 -0.05 -0.06 0.00 14 7 0.07 0.02 0.00 -0.01 0.05 -0.01 -0.01 -0.01 0.00 15 8 0.06 0.07 0.04 -0.06 0.11 -0.08 -0.01 -0.01 0.00 16 8 0.15 0.01 0.03 0.02 0.06 -0.10 -0.01 -0.01 0.00 17 1 0.05 -0.07 -0.06 0.04 -0.05 0.32 -0.02 0.01 -0.08 18 8 -0.11 -0.02 0.06 -0.08 -0.05 -0.03 0.02 0.02 0.09 19 1 0.04 0.25 0.14 0.08 0.26 0.18 -0.08 0.00 0.58 20 1 -0.04 0.47 -0.43 -0.14 0.27 -0.05 -0.18 0.35 -0.30 21 1 -0.07 -0.20 -0.36 0.02 0.08 -0.02 0.25 -0.49 -0.17 7 8 9 A A A Frequencies -- 199.0228 243.1930 310.3705 Red. masses -- 3.7272 5.1194 6.9210 Frc consts -- 0.0870 0.1784 0.3928 IR Inten -- 6.9155 7.4090 3.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.12 -0.07 -0.16 0.08 -0.16 -0.08 -0.01 2 8 -0.10 0.04 0.24 -0.13 0.04 -0.17 -0.16 -0.01 0.01 3 6 -0.05 0.07 0.08 -0.08 0.11 -0.04 -0.13 -0.02 -0.02 4 6 -0.02 0.04 -0.05 -0.04 0.06 0.13 -0.02 -0.04 -0.01 5 6 -0.04 -0.01 -0.10 -0.07 -0.01 0.18 0.10 0.10 0.11 6 6 -0.03 -0.07 0.01 0.00 -0.09 0.06 0.16 0.14 -0.01 7 6 0.03 -0.05 0.14 0.06 -0.13 -0.10 0.05 0.16 0.06 8 6 0.08 -0.02 -0.05 0.10 -0.05 -0.06 -0.04 0.05 0.13 9 6 0.05 0.02 -0.16 0.05 0.05 0.12 -0.01 -0.05 -0.10 10 1 0.09 0.05 -0.29 0.08 0.11 0.18 0.01 -0.08 -0.29 11 1 0.14 -0.03 -0.05 0.18 -0.07 -0.17 -0.15 0.07 0.23 12 1 0.04 -0.07 0.32 0.08 -0.21 -0.28 0.01 0.28 0.08 13 1 -0.11 -0.20 0.01 0.10 -0.02 0.05 0.28 0.12 -0.03 14 7 0.02 -0.01 0.00 0.06 -0.01 0.00 0.18 -0.01 -0.06 15 8 -0.02 0.06 0.00 -0.01 0.11 0.00 0.29 -0.20 -0.08 16 8 0.10 -0.02 -0.02 0.20 -0.03 -0.05 0.00 0.02 0.02 17 1 -0.09 -0.02 -0.15 -0.15 -0.01 0.26 0.21 0.10 0.23 18 8 -0.02 0.06 0.03 -0.09 0.11 -0.08 -0.25 -0.01 -0.02 19 1 -0.07 -0.22 -0.42 -0.23 -0.27 0.23 -0.18 -0.10 -0.02 20 1 0.34 -0.20 -0.06 -0.13 -0.17 0.08 -0.12 -0.08 -0.01 21 1 -0.26 -0.06 -0.14 0.21 -0.20 0.12 -0.15 -0.09 -0.02 10 11 12 A A A Frequencies -- 330.9680 357.3157 381.9136 Red. masses -- 4.2059 4.1442 4.3745 Frc consts -- 0.2714 0.3117 0.3759 IR Inten -- 17.0025 0.9904 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 -0.04 0.05 0.03 0.00 0.05 0.01 0.02 2 8 -0.11 -0.17 -0.01 0.03 0.03 0.02 0.03 0.03 -0.08 3 6 -0.04 -0.08 0.02 0.05 0.04 -0.02 0.02 0.05 0.07 4 6 -0.06 0.09 0.04 -0.02 0.06 -0.05 -0.05 0.07 0.24 5 6 -0.04 0.08 0.01 -0.08 0.01 0.18 -0.02 0.04 -0.08 6 6 0.01 0.00 0.01 -0.05 -0.05 -0.10 -0.01 -0.02 0.02 7 6 0.07 -0.01 0.02 -0.13 -0.03 -0.06 -0.14 0.04 0.18 8 6 0.09 0.01 -0.02 -0.14 0.06 0.21 -0.14 -0.01 -0.20 9 6 0.03 0.08 0.01 -0.10 0.04 -0.16 -0.16 0.03 0.02 10 1 0.08 0.16 -0.01 -0.09 -0.03 -0.44 -0.18 -0.03 -0.03 11 1 0.14 0.01 -0.06 -0.09 0.08 0.40 -0.11 -0.04 -0.39 12 1 0.08 -0.04 0.03 -0.14 -0.03 -0.20 -0.18 0.16 0.47 13 1 0.01 -0.05 0.01 0.10 0.09 -0.10 -0.02 -0.21 0.02 14 7 0.03 -0.02 -0.01 0.03 -0.09 -0.05 0.08 -0.06 -0.04 15 8 0.01 0.01 0.00 0.00 -0.02 0.03 0.10 -0.10 -0.03 16 8 0.06 -0.02 -0.01 0.14 -0.11 -0.02 0.08 -0.06 -0.02 17 1 -0.08 0.08 0.00 -0.20 0.04 0.46 -0.04 0.01 -0.41 18 8 0.20 -0.10 0.02 0.13 0.04 0.01 0.07 0.03 -0.04 19 1 -0.01 0.37 -0.05 0.04 0.03 -0.02 0.02 0.00 0.07 20 1 -0.47 0.19 -0.06 0.06 0.03 0.00 -0.01 -0.01 0.04 21 1 -0.45 0.23 -0.04 0.02 0.03 -0.01 0.14 0.03 0.05 13 14 15 A A A Frequencies -- 435.5111 483.6267 528.4557 Red. masses -- 4.5755 8.9504 5.2383 Frc consts -- 0.5113 1.2334 0.8619 IR Inten -- 1.0906 12.1179 0.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.17 0.00 0.02 0.12 0.02 0.01 2 8 0.04 -0.03 -0.08 0.15 -0.10 0.04 0.09 -0.04 0.01 3 6 -0.02 -0.03 0.12 0.00 -0.21 0.00 0.00 -0.09 0.01 4 6 -0.03 0.02 0.34 -0.08 0.13 -0.08 -0.10 0.12 -0.03 5 6 -0.01 -0.01 -0.02 -0.03 0.26 0.00 -0.19 0.02 0.01 6 6 -0.03 0.00 -0.25 0.00 0.09 0.05 -0.08 -0.11 0.01 7 6 0.09 0.02 0.00 0.08 0.14 0.02 -0.05 -0.21 0.01 8 6 0.09 0.02 0.10 0.07 0.14 -0.07 0.06 -0.04 0.03 9 6 0.11 -0.04 -0.15 -0.03 0.22 0.02 -0.05 0.17 -0.02 10 1 0.18 -0.08 -0.68 0.01 0.34 0.18 0.03 0.29 -0.06 11 1 0.06 0.03 0.16 0.10 0.15 -0.04 0.28 -0.06 -0.03 12 1 0.11 -0.03 0.11 0.07 0.17 0.15 0.01 -0.36 -0.20 13 1 -0.10 0.03 -0.22 0.07 0.05 0.03 -0.14 -0.22 0.02 14 7 -0.08 0.04 -0.06 -0.05 -0.16 0.00 0.10 0.13 -0.02 15 8 -0.05 0.06 0.07 -0.16 0.02 0.05 0.21 -0.04 -0.07 16 8 -0.04 0.02 0.06 0.20 -0.20 -0.08 -0.10 0.18 0.06 17 1 0.05 -0.03 -0.20 -0.04 0.26 -0.01 -0.44 0.04 0.17 18 8 -0.07 -0.05 -0.07 -0.32 -0.20 0.01 -0.08 -0.10 0.00 19 1 0.03 0.00 0.07 0.21 0.03 0.01 0.13 0.02 0.01 20 1 -0.06 -0.03 0.04 0.15 0.00 0.01 0.10 0.01 0.01 21 1 0.10 0.02 0.05 0.12 -0.01 0.00 0.10 0.01 0.01 16 17 18 A A A Frequencies -- 590.0102 637.2359 690.4094 Red. masses -- 2.6495 6.4600 2.6081 Frc consts -- 0.5434 1.5455 0.7325 IR Inten -- 4.6426 9.8993 53.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.00 0.03 0.01 0.00 2 8 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 -0.03 3 6 0.00 0.00 0.01 0.04 -0.01 0.02 -0.04 0.00 0.08 4 6 -0.02 0.03 0.08 0.17 -0.03 0.05 -0.06 -0.02 -0.01 5 6 0.05 0.06 -0.13 -0.03 -0.30 -0.02 -0.06 -0.01 0.02 6 6 0.06 0.00 0.17 -0.16 -0.03 0.09 -0.07 0.04 -0.09 7 6 0.00 -0.04 -0.11 -0.19 0.07 -0.02 0.06 0.04 -0.02 8 6 -0.03 -0.03 0.13 0.02 0.44 -0.02 0.01 -0.03 -0.03 9 6 -0.05 0.01 -0.06 0.21 0.10 0.00 0.02 -0.04 -0.02 10 1 0.00 -0.03 -0.49 0.06 -0.15 -0.10 0.02 0.04 0.26 11 1 0.01 -0.06 -0.06 0.06 0.43 -0.16 -0.08 0.03 0.33 12 1 -0.01 -0.04 -0.55 -0.05 -0.24 -0.13 0.06 0.07 0.42 13 1 -0.13 0.09 0.20 -0.14 0.12 0.08 -0.52 0.37 0.01 14 7 0.04 -0.02 0.16 0.02 0.00 0.08 0.06 -0.02 0.24 15 8 -0.02 0.00 -0.06 0.03 -0.08 -0.05 0.00 -0.03 -0.09 16 8 0.00 0.00 -0.07 0.05 0.00 -0.05 0.02 0.02 -0.09 17 1 0.07 0.04 -0.48 -0.09 -0.31 -0.11 -0.05 0.00 0.30 18 8 -0.01 0.00 0.00 -0.07 -0.01 -0.01 0.03 -0.02 -0.02 19 1 0.00 0.00 0.00 0.03 0.06 0.00 -0.01 -0.02 0.02 20 1 0.00 0.00 0.00 -0.12 0.00 -0.01 0.03 0.00 0.01 21 1 0.00 0.00 0.00 -0.11 0.00 -0.01 0.08 0.01 0.01 19 20 21 A A A Frequencies -- 719.1451 778.1746 814.2059 Red. masses -- 4.8757 5.1343 1.4959 Frc consts -- 1.4857 1.8318 0.5843 IR Inten -- 35.0302 9.6153 15.7114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 2 8 0.01 -0.11 -0.01 0.01 0.00 -0.12 -0.01 0.03 -0.01 3 6 0.11 0.04 0.10 -0.06 0.05 0.50 -0.04 -0.01 0.04 4 6 0.20 0.09 -0.01 0.01 -0.03 -0.17 -0.03 -0.01 0.01 5 6 0.18 0.01 0.02 0.01 0.01 -0.10 -0.02 -0.01 0.00 6 6 0.18 -0.13 -0.10 0.02 0.02 0.11 0.00 -0.01 0.11 7 6 -0.10 -0.15 -0.01 0.01 0.03 0.01 -0.01 -0.04 -0.11 8 6 -0.05 -0.03 -0.04 0.00 0.02 0.04 0.02 0.01 -0.02 9 6 -0.10 0.15 -0.06 0.00 -0.02 -0.05 0.01 0.01 -0.04 10 1 -0.19 0.08 0.23 -0.03 0.01 0.22 0.01 0.05 0.13 11 1 0.20 0.03 0.37 -0.05 0.01 -0.05 0.01 0.09 0.56 12 1 -0.18 0.04 0.45 0.01 0.00 -0.44 -0.03 0.03 0.44 13 1 0.09 0.19 -0.06 0.00 -0.40 0.08 0.39 0.31 0.05 14 7 0.06 -0.04 0.09 -0.03 0.01 -0.08 -0.03 0.02 -0.06 15 8 -0.05 0.11 -0.01 0.00 -0.01 0.03 0.01 -0.02 0.01 16 8 -0.12 -0.02 0.00 0.01 -0.01 0.02 0.02 0.01 0.02 17 1 -0.01 0.03 0.13 -0.03 0.04 0.44 -0.01 -0.04 -0.40 18 8 -0.11 0.05 -0.05 0.02 -0.02 -0.14 0.02 -0.03 0.00 19 1 0.06 0.11 0.01 -0.02 -0.01 0.06 -0.05 -0.04 0.00 20 1 -0.22 -0.01 -0.02 -0.08 -0.03 0.03 0.04 -0.01 0.01 21 1 -0.18 0.01 0.00 0.11 0.04 0.04 0.06 0.00 0.00 22 23 24 A A A Frequencies -- 845.9399 889.0702 935.5026 Red. masses -- 6.8930 4.7317 1.5446 Frc consts -- 2.9063 2.2036 0.7964 IR Inten -- 34.5422 32.1251 45.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.09 0.00 -0.01 0.02 0.00 0.00 2 8 -0.07 0.24 -0.03 -0.02 0.21 -0.03 0.00 -0.02 -0.01 3 6 -0.18 -0.13 -0.01 -0.06 -0.11 0.01 -0.01 0.02 0.08 4 6 -0.06 -0.04 0.00 0.10 0.00 0.00 -0.01 -0.02 -0.10 5 6 0.00 -0.04 0.00 0.17 0.04 0.02 -0.01 0.03 0.07 6 6 0.13 -0.09 -0.04 0.04 -0.01 -0.09 -0.06 0.04 -0.06 7 6 -0.04 0.04 0.02 -0.09 -0.13 0.07 -0.04 -0.04 0.04 8 6 0.01 0.17 -0.01 0.01 0.01 0.00 0.00 -0.02 0.04 9 6 0.03 0.04 0.01 -0.05 0.11 0.00 0.03 0.00 0.07 10 1 0.03 0.03 -0.06 -0.07 0.07 -0.04 0.09 0.00 -0.25 11 1 0.04 0.15 -0.17 0.34 -0.03 -0.21 0.08 -0.11 -0.49 12 1 -0.06 0.08 -0.10 -0.05 -0.24 -0.04 0.00 -0.13 0.12 13 1 0.24 -0.20 -0.07 -0.19 0.18 -0.02 0.28 0.56 -0.08 14 7 0.22 -0.15 0.04 -0.16 0.10 0.04 0.03 -0.02 0.01 15 8 0.02 0.25 -0.01 -0.06 -0.16 0.00 0.01 0.02 -0.01 16 8 -0.22 -0.13 0.02 0.13 0.09 -0.02 -0.01 -0.01 0.00 17 1 -0.09 -0.03 0.06 0.39 0.04 0.14 0.13 -0.01 -0.41 18 8 0.11 -0.20 0.04 0.04 -0.15 0.02 0.00 0.01 -0.02 19 1 -0.36 -0.28 0.00 -0.38 -0.24 -0.01 0.04 0.02 0.01 20 1 0.28 -0.04 0.05 0.14 -0.06 0.03 -0.01 0.00 0.00 21 1 0.28 -0.04 0.01 0.14 -0.06 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 958.6112 1007.1505 1031.3640 Red. masses -- 3.3326 7.2393 2.4925 Frc consts -- 1.8043 4.3265 1.5621 IR Inten -- 59.9540 21.8212 40.3182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.41 0.16 0.02 -0.06 -0.03 0.00 2 8 0.01 0.00 0.00 -0.29 -0.20 -0.01 0.06 0.02 0.00 3 6 0.01 0.00 -0.02 -0.24 0.04 -0.04 0.02 -0.01 0.00 4 6 -0.01 -0.02 0.04 -0.08 -0.04 0.01 -0.01 0.04 0.00 5 6 0.09 0.23 -0.02 0.09 0.05 0.00 -0.06 0.13 -0.07 6 6 -0.16 0.11 0.04 0.20 -0.10 -0.06 0.12 -0.10 -0.01 7 6 -0.17 -0.15 0.00 -0.12 -0.06 0.03 -0.10 -0.01 -0.03 8 6 0.02 0.02 -0.03 0.01 0.10 -0.03 -0.05 0.01 0.02 9 6 0.15 -0.11 -0.01 0.07 -0.03 -0.01 0.18 -0.12 0.04 10 1 0.12 -0.12 0.18 0.05 -0.02 0.11 0.22 -0.10 0.00 11 1 0.03 0.07 0.35 0.14 0.11 0.04 -0.26 -0.02 -0.24 12 1 -0.08 -0.39 -0.04 -0.17 0.01 -0.11 -0.20 0.21 0.18 13 1 -0.39 -0.15 0.07 0.17 -0.18 -0.05 0.27 0.07 -0.04 14 7 0.07 -0.05 -0.06 -0.06 0.05 0.07 -0.03 0.02 0.04 15 8 0.03 0.05 0.00 -0.05 -0.06 0.00 -0.02 -0.04 0.00 16 8 -0.03 -0.05 0.01 0.04 0.06 -0.01 0.02 0.04 -0.01 17 1 0.45 0.23 0.13 0.26 0.04 0.09 -0.64 0.19 0.19 18 8 -0.01 0.01 0.00 0.04 0.06 0.00 -0.01 -0.01 0.00 19 1 0.01 0.01 0.00 0.37 0.12 0.02 -0.04 -0.01 0.00 20 1 -0.02 0.00 0.00 0.18 0.13 0.04 -0.02 -0.02 -0.01 21 1 -0.02 0.00 0.00 0.19 0.13 -0.03 -0.03 -0.02 0.01 28 29 30 A A A Frequencies -- 1042.6348 1061.3569 1076.7836 Red. masses -- 1.6298 1.4129 1.5041 Frc consts -- 1.0439 0.9378 1.0275 IR Inten -- 8.4831 9.5955 8.1066 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 8 -0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 4 6 0.01 0.00 0.07 -0.01 0.00 0.05 -0.02 0.00 0.01 5 6 0.02 -0.04 -0.13 -0.02 -0.01 -0.03 -0.01 0.03 0.08 6 6 -0.02 0.05 0.07 0.00 0.02 -0.03 0.00 -0.03 -0.01 7 6 0.01 -0.02 -0.04 -0.01 0.01 0.13 0.01 0.00 -0.06 8 6 0.00 -0.02 0.09 -0.01 -0.02 -0.02 0.01 0.04 0.10 9 6 -0.01 0.03 -0.05 0.02 0.00 -0.10 0.00 -0.03 -0.13 10 1 -0.01 0.09 0.18 0.00 0.13 0.50 -0.12 0.01 0.65 11 1 0.11 -0.10 -0.44 -0.04 0.00 0.15 0.04 -0.04 -0.46 12 1 0.00 0.03 0.31 0.05 -0.18 -0.58 0.00 0.04 0.17 13 1 -0.05 0.49 0.08 0.39 0.37 -0.07 -0.13 -0.31 0.00 14 7 0.00 -0.01 -0.07 0.00 -0.01 0.02 0.00 0.01 0.01 15 8 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 1 -0.05 0.00 0.58 -0.08 -0.01 -0.06 0.13 -0.01 -0.38 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1117.1843 1128.8316 1156.9045 Red. masses -- 1.5465 1.5566 2.3435 Frc consts -- 1.1372 1.1686 1.8481 IR Inten -- 14.6317 45.5510 107.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.05 0.10 -0.01 2 8 0.04 0.00 0.00 0.00 0.00 0.00 -0.13 -0.02 -0.01 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.05 -0.03 0.01 4 6 -0.06 -0.06 0.02 0.01 0.02 0.01 0.18 0.11 0.01 5 6 0.00 0.03 -0.06 0.00 -0.07 -0.01 0.04 0.02 0.00 6 6 -0.04 0.03 -0.02 -0.06 0.08 -0.01 -0.13 0.05 0.00 7 6 0.03 -0.03 -0.02 -0.07 0.01 -0.03 0.05 0.01 -0.02 8 6 0.04 0.07 0.01 -0.02 -0.11 0.02 -0.04 -0.06 0.02 9 6 -0.08 -0.02 0.01 0.08 0.07 -0.01 0.01 -0.02 -0.01 10 1 -0.18 -0.19 -0.08 0.33 0.44 -0.01 -0.14 -0.24 0.06 11 1 0.17 0.07 -0.06 0.06 -0.13 -0.01 -0.35 -0.06 -0.04 12 1 0.14 -0.27 0.20 -0.27 0.44 0.01 0.18 -0.25 0.10 13 1 0.69 -0.30 -0.17 0.33 -0.39 -0.11 0.26 -0.25 -0.08 14 7 0.02 -0.01 0.08 0.03 -0.01 0.04 0.03 -0.02 0.02 15 8 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 16 8 0.00 0.04 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 17 1 0.13 0.05 0.28 0.27 -0.08 0.07 -0.47 0.05 -0.08 18 8 0.01 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.00 19 1 0.06 0.04 0.00 -0.01 0.00 0.00 -0.30 -0.19 0.00 20 1 -0.05 0.00 -0.02 0.00 0.00 0.00 0.17 -0.02 0.08 21 1 -0.05 0.00 0.01 0.00 0.00 0.00 0.20 -0.02 -0.03 34 35 36 A A A Frequencies -- 1180.7063 1204.0413 1229.5180 Red. masses -- 1.2832 1.1483 1.5836 Frc consts -- 1.0540 0.9809 1.4105 IR Inten -- 1.5262 17.9707 10.0736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.14 0.00 0.02 0.00 0.07 -0.13 0.02 2 8 0.01 -0.01 -0.06 0.00 -0.01 0.00 -0.05 0.10 -0.01 3 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.07 0.03 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.06 -0.01 -0.03 0.03 0.00 7 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.06 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.24 -0.38 0.04 -0.06 -0.09 0.02 11 1 0.00 0.00 0.00 0.68 -0.03 0.07 0.06 -0.03 0.01 12 1 0.00 0.00 0.00 -0.22 0.40 -0.12 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.05 -0.01 14 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 -0.24 0.01 -0.06 -0.27 0.01 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.01 19 1 0.03 -0.03 -0.33 -0.10 -0.05 0.00 0.61 0.32 0.02 20 1 0.56 0.32 -0.14 0.07 -0.01 0.03 -0.39 0.12 -0.17 21 1 -0.53 -0.35 -0.18 0.07 -0.02 -0.01 -0.40 0.15 0.07 37 38 39 A A A Frequencies -- 1299.1016 1345.3315 1380.9751 Red. masses -- 1.4835 4.3652 3.9063 Frc consts -- 1.4751 4.6550 4.3893 IR Inten -- 40.8812 410.4322 35.8307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.09 0.03 0.01 0.02 0.00 0.00 2 8 -0.03 0.02 -0.01 -0.20 0.08 -0.03 -0.04 0.03 -0.01 3 6 0.05 -0.02 0.01 0.41 -0.04 0.05 0.12 -0.01 0.01 4 6 0.01 0.09 -0.01 -0.08 -0.18 0.01 -0.07 0.12 -0.02 5 6 -0.07 0.02 -0.02 -0.04 0.07 0.00 -0.19 -0.13 -0.01 6 6 -0.05 -0.12 0.01 0.00 -0.06 0.00 0.27 0.27 -0.01 7 6 0.05 -0.01 0.01 0.00 0.02 0.00 -0.06 -0.08 0.00 8 6 0.00 0.00 0.00 0.02 0.06 -0.01 -0.05 -0.04 0.01 9 6 0.04 0.02 0.00 -0.04 -0.03 0.00 0.09 0.03 0.00 10 1 -0.26 -0.45 0.02 0.27 0.46 -0.04 -0.21 -0.44 0.03 11 1 -0.24 0.00 -0.01 0.22 0.06 0.00 -0.09 -0.05 -0.02 12 1 -0.12 0.36 -0.10 -0.04 0.11 -0.03 0.13 -0.51 0.19 13 1 0.12 0.16 -0.01 -0.04 0.06 0.01 -0.08 -0.20 0.02 14 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.06 -0.01 17 1 0.64 -0.01 0.15 -0.09 0.08 -0.01 0.26 -0.17 -0.02 18 8 -0.01 -0.02 0.00 -0.04 -0.02 0.00 -0.02 -0.03 0.00 19 1 0.04 0.01 0.00 -0.20 -0.20 0.00 -0.06 -0.06 0.00 20 1 -0.06 0.02 -0.02 -0.36 0.03 0.01 -0.12 0.01 -0.01 21 1 -0.07 0.02 0.00 -0.36 0.02 -0.08 -0.12 0.01 -0.02 40 41 42 A A A Frequencies -- 1431.1016 1459.7068 1486.8054 Red. masses -- 4.1902 2.9861 1.3069 Frc consts -- 5.0562 3.7487 1.7022 IR Inten -- 130.6124 175.9324 68.4231 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 0.09 0.03 0.00 2 8 0.01 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.01 3 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.07 -0.01 -0.01 4 6 -0.04 -0.08 0.01 -0.03 0.17 -0.02 -0.01 0.04 -0.01 5 6 0.00 -0.02 0.01 0.01 -0.04 0.00 0.04 -0.02 0.00 6 6 0.03 0.10 0.00 0.02 -0.10 0.02 -0.01 0.00 0.00 7 6 0.05 -0.17 0.03 -0.04 0.18 -0.03 -0.02 0.00 0.00 8 6 0.07 0.06 0.00 -0.07 -0.04 0.00 0.05 0.00 0.00 9 6 -0.01 0.08 -0.01 0.01 -0.12 0.02 -0.02 -0.02 0.00 10 1 -0.17 -0.14 0.01 0.17 0.10 0.00 -0.02 -0.01 0.00 11 1 -0.58 0.09 -0.06 0.63 -0.07 0.06 -0.10 0.00 0.00 12 1 -0.21 0.41 -0.08 0.25 -0.46 0.06 -0.04 0.02 -0.01 13 1 -0.25 0.13 0.04 -0.07 0.11 0.04 0.02 0.01 0.00 14 7 0.22 -0.14 -0.10 0.13 -0.09 -0.06 0.00 0.01 0.00 15 8 -0.20 -0.09 0.05 -0.11 -0.05 0.03 0.00 0.00 0.00 16 8 0.01 0.21 0.02 0.00 0.13 0.02 0.00 -0.01 0.00 17 1 -0.22 -0.02 -0.08 0.28 -0.06 0.07 -0.04 -0.02 0.00 18 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 19 1 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.42 -0.38 0.04 20 1 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.52 -0.11 0.13 21 1 0.00 -0.01 -0.01 -0.04 0.00 -0.01 -0.54 -0.11 -0.21 43 44 45 A A A Frequencies -- 1495.5589 1497.1921 1499.7403 Red. masses -- 1.0774 2.4390 1.2595 Frc consts -- 1.4198 3.2212 1.6691 IR Inten -- 18.8844 61.8121 25.4161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 -0.04 -0.02 -0.02 0.04 0.00 2 8 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.01 0.00 4 6 -0.01 0.02 0.00 -0.08 0.14 -0.02 -0.03 0.06 -0.01 5 6 0.02 -0.01 0.00 0.09 -0.07 0.01 0.03 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 7 6 -0.02 0.00 0.00 -0.10 0.01 0.00 -0.04 0.00 0.00 8 6 0.04 0.00 0.00 0.22 0.01 0.01 0.08 0.01 0.00 9 6 -0.02 -0.02 0.00 -0.10 -0.12 0.01 -0.04 -0.05 0.00 10 1 0.01 0.02 0.00 0.05 0.12 -0.01 0.02 0.04 0.00 11 1 -0.06 0.01 0.00 -0.36 0.03 -0.02 -0.13 0.01 -0.01 12 1 -0.02 0.01 -0.01 -0.14 0.05 -0.04 -0.05 0.02 -0.01 13 1 0.01 0.01 0.00 0.05 0.06 -0.01 0.02 0.02 0.00 14 7 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.01 0.00 -0.04 -0.08 0.03 -0.01 -0.03 0.01 18 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 19 1 0.00 -0.14 -0.68 -0.07 -0.02 0.30 0.33 0.30 -0.08 20 1 -0.40 0.31 -0.22 0.38 0.25 -0.26 -0.04 -0.43 0.38 21 1 0.43 -0.09 0.08 -0.04 0.49 0.27 0.13 -0.56 -0.29 46 47 48 A A A Frequencies -- 1604.0756 1671.2282 1758.7498 Red. masses -- 3.9289 6.8298 14.2070 Frc consts -- 5.9562 11.2390 25.8918 IR Inten -- 8.8494 117.2682 341.9806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.01 -0.08 -0.04 0.00 0.00 -0.03 0.00 4 6 -0.19 -0.12 0.00 0.36 -0.18 0.05 -0.01 -0.03 0.00 5 6 0.15 0.00 0.02 -0.35 0.13 -0.04 0.01 0.03 0.01 6 6 -0.03 -0.08 0.00 0.09 -0.03 0.00 -0.05 -0.06 0.00 7 6 -0.14 0.20 -0.04 -0.21 0.18 -0.03 0.04 0.01 -0.01 8 6 0.10 -0.17 0.03 0.30 -0.11 0.03 -0.05 -0.01 0.00 9 6 0.13 0.25 -0.02 -0.14 0.02 -0.01 0.02 0.03 0.00 10 1 -0.41 -0.56 0.03 -0.05 0.20 -0.05 -0.02 -0.04 0.00 11 1 -0.20 -0.20 0.02 -0.33 -0.11 0.00 0.06 -0.01 0.01 12 1 0.08 -0.33 0.04 -0.01 -0.34 0.06 0.08 -0.04 0.02 13 1 -0.04 -0.02 0.00 -0.08 0.04 -0.02 0.03 0.04 0.00 14 7 0.00 -0.02 0.00 0.05 -0.02 -0.01 0.45 0.69 -0.05 15 8 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.31 -0.20 0.07 16 8 0.00 0.01 0.00 0.00 0.02 0.00 -0.07 -0.38 -0.03 17 1 -0.24 0.01 -0.01 0.41 0.12 0.02 -0.08 0.05 -0.02 18 8 0.00 0.02 0.00 0.01 0.04 0.00 0.00 0.02 0.00 19 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 20 1 0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 21 1 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1867.1161 2885.0958 3088.3940 Red. masses -- 11.9897 1.0734 1.0289 Frc consts -- 24.6264 5.2644 5.7823 IR Inten -- 258.7107 101.7387 5.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 8 0.04 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.79 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.17 -0.05 0.98 0.00 0.00 0.00 14 7 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.04 -0.50 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.16 -0.14 0.00 0.00 0.00 0.00 -0.30 0.37 -0.07 20 1 -0.14 0.04 0.00 0.00 0.00 0.00 -0.01 -0.39 -0.48 21 1 -0.13 0.04 -0.04 0.00 0.00 0.00 -0.11 -0.29 0.54 52 53 54 A A A Frequencies -- 3179.5396 3206.6530 3210.7650 Red. masses -- 1.1093 1.1094 1.0910 Frc consts -- 6.6073 6.7212 6.6268 IR Inten -- 1.1330 0.6379 0.7423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 -0.04 0.09 -0.01 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 0.04 0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 10 1 0.00 0.00 0.00 0.04 -0.02 0.01 0.54 -0.35 0.10 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.56 -0.08 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.45 -0.20 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.02 0.55 -0.67 0.12 -0.03 0.03 -0.01 20 1 0.01 0.46 0.54 -0.01 -0.19 -0.25 0.00 0.01 0.01 21 1 -0.12 -0.34 0.60 -0.07 -0.15 0.30 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3215.5187 3224.7621 3230.7431 Red. masses -- 1.0926 1.0992 1.0937 Frc consts -- 6.6558 6.7350 6.7260 IR Inten -- 35.8115 29.8089 34.0430 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 8 6 0.01 0.02 0.00 0.00 -0.07 0.01 0.00 0.01 0.00 9 6 -0.05 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.58 -0.37 0.11 -0.24 0.15 -0.04 0.02 -0.01 0.00 11 1 -0.01 -0.21 0.03 0.03 0.78 -0.12 0.00 -0.09 0.01 12 1 0.62 0.28 -0.02 0.48 0.21 -0.02 -0.09 -0.04 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.00 0.01 0.14 -0.01 0.05 0.98 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 182.04533 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 991.281254128.963685037.36522 X 0.99994 0.00943 0.00559 Y -0.00940 0.99995 -0.00421 Z -0.00563 0.00416 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08738 0.02098 0.01719 Rotational constants (GHZ): 1.82061 0.43709 0.35827 Zero-point vibrational energy 412549.5 (Joules/Mol) 98.60169 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.37 62.43 135.33 170.59 179.41 (Kelvin) 213.36 286.35 349.90 446.55 476.19 514.10 549.49 626.60 695.83 760.33 848.89 916.84 993.34 1034.69 1119.62 1171.46 1217.12 1279.17 1345.98 1379.23 1449.06 1483.90 1500.12 1527.05 1549.25 1607.38 1624.13 1664.53 1698.77 1732.34 1769.00 1869.12 1935.63 1986.91 2059.03 2100.19 2139.18 2151.77 2154.12 2157.79 2307.90 2404.52 2530.45 2686.36 4151.00 4443.50 4574.64 4613.65 4619.57 4626.41 4639.71 4648.31 Zero-point correction= 0.157132 (Hartree/Particle) Thermal correction to Energy= 0.168935 Thermal correction to Enthalpy= 0.169879 Thermal correction to Gibbs Free Energy= 0.117727 Sum of electronic and zero-point Energies= -664.666363 Sum of electronic and thermal Energies= -664.654560 Sum of electronic and thermal Enthalpies= -664.653616 Sum of electronic and thermal Free Energies= -664.705768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.008 42.437 109.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.504 Rotational 0.889 2.981 31.400 Vibrational 104.231 36.475 36.858 Vibration 1 0.594 1.981 5.231 Vibration 2 0.595 1.980 5.098 Vibration 3 0.603 1.953 3.574 Vibration 4 0.609 1.934 3.124 Vibration 5 0.610 1.928 3.026 Vibration 6 0.618 1.905 2.694 Vibration 7 0.637 1.841 2.142 Vibration 8 0.659 1.774 1.779 Vibration 9 0.699 1.654 1.360 Vibration 10 0.713 1.614 1.255 Vibration 11 0.732 1.560 1.134 Vibration 12 0.751 1.509 1.032 Vibration 13 0.796 1.393 0.841 Vibration 14 0.840 1.286 0.700 Vibration 15 0.883 1.187 0.591 Vibration 16 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.706816D-54 -54.150694 -124.686580 Total V=0 0.133279D+19 18.124762 41.733808 Vib (Bot) 0.450417D-68 -68.346385 -157.373368 Vib (Bot) 1 0.510005D+01 0.707574 1.629250 Vib (Bot) 2 0.476698D+01 0.678243 1.561713 Vib (Bot) 3 0.218439D+01 0.339331 0.781338 Vib (Bot) 4 0.172416D+01 0.236578 0.544741 Vib (Bot) 5 0.163699D+01 0.214046 0.492858 Vib (Bot) 6 0.136800D+01 0.136085 0.313348 Vib (Bot) 7 0.100225D+01 0.000974 0.002243 Vib (Bot) 8 0.805097D+00 -0.094152 -0.216792 Vib (Bot) 9 0.609118D+00 -0.215299 -0.495743 Vib (Bot) 10 0.564209D+00 -0.248560 -0.572331 Vib (Bot) 11 0.513880D+00 -0.289138 -0.665765 Vib (Bot) 12 0.472786D+00 -0.325336 -0.749113 Vib (Bot) 13 0.398353D+00 -0.399732 -0.920417 Vib (Bot) 14 0.344740D+00 -0.462508 -1.064964 Vib (Bot) 15 0.303070D+00 -0.518457 -1.193792 Vib (Bot) 16 0.255677D+00 -0.592309 -1.363842 Vib (V=0) 0.849319D+04 3.929071 9.047020 Vib (V=0) 1 0.562450D+01 0.750084 1.727132 Vib (V=0) 2 0.529313D+01 0.723713 1.666410 Vib (V=0) 3 0.274089D+01 0.437891 1.008282 Vib (V=0) 4 0.229520D+01 0.360820 0.830819 Vib (V=0) 5 0.221165D+01 0.344716 0.793737 Vib (V=0) 6 0.195651D+01 0.291482 0.671162 Vib (V=0) 7 0.162004D+01 0.209526 0.482452 Vib (V=0) 8 0.144772D+01 0.160686 0.369993 Vib (V=0) 9 0.128805D+01 0.109933 0.253130 Vib (V=0) 10 0.125388D+01 0.098255 0.226241 Vib (V=0) 11 0.121699D+01 0.085287 0.196380 Vib (V=0) 12 0.118813D+01 0.074865 0.172383 Vib (V=0) 13 0.113928D+01 0.056632 0.130401 Vib (V=0) 14 0.110733D+01 0.044276 0.101949 Vib (V=0) 15 0.108468D+01 0.035302 0.081285 Vib (V=0) 16 0.106158D+01 0.025952 0.059757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965438D+08 7.984725 18.385508 Rotational 0.162543D+07 6.210967 14.301280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001640 -0.000001730 0.000032014 2 8 0.000007088 -0.000000775 -0.000002904 3 6 -0.000019485 -0.000005917 -0.000032452 4 6 0.000014629 0.000002954 0.000010099 5 6 -0.000004961 -0.000007220 -0.000007318 6 6 0.000030212 -0.000008095 0.000015454 7 6 -0.000017281 0.000008846 -0.000015206 8 6 -0.000005831 0.000021386 0.000020110 9 6 -0.000005290 0.000012057 -0.000001037 10 1 -0.000001803 0.000012791 -0.000000886 11 1 0.000001630 0.000030405 -0.000001825 12 1 0.000005523 0.000014210 -0.000002197 13 1 -0.000010580 0.000002446 0.000001462 14 7 0.000010069 -0.000008768 -0.000015985 15 8 0.000022122 0.000003363 -0.000000200 16 8 -0.000015513 -0.000026508 -0.000001964 17 1 0.000003087 -0.000015426 -0.000005718 18 8 0.000001405 -0.000015498 0.000009045 19 1 -0.000004825 0.000002101 0.000003607 20 1 0.000003289 -0.000009202 -0.000005079 21 1 -0.000011846 -0.000011419 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032452 RMS 0.000012776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027751 RMS 0.000007620 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 --- 0.00142 0.00274 0.00382 0.00581 0.01100 Eigenvalues --- 0.01222 0.01740 0.02056 0.02184 0.02281 Eigenvalues --- 0.02294 0.02788 0.03333 0.04329 0.04716 Eigenvalues --- 0.06718 0.08224 0.08290 0.08361 0.10406 Eigenvalues --- 0.11122 0.11734 0.12484 0.13153 0.17013 Eigenvalues --- 0.17303 0.18907 0.19003 0.19045 0.19494 Eigenvalues --- 0.19831 0.20247 0.22766 0.24260 0.26331 Eigenvalues --- 0.29011 0.29515 0.31301 0.32265 0.34894 Eigenvalues --- 0.35166 0.35690 0.36037 0.36386 0.36456 Eigenvalues --- 0.36785 0.37159 0.38324 0.38809 0.40669 Eigenvalues --- 0.42741 0.47703 0.52302 0.56122 0.69061 Eigenvalues --- 0.89730 0.94060 Angle between quadratic step and forces= 75.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029736 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73567 -0.00003 0.00000 -0.00009 -0.00009 2.73558 R2 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R3 2.05537 0.00000 0.00000 0.00001 0.00001 2.05538 R4 2.05530 0.00000 0.00000 0.00001 0.00001 2.05531 R5 2.49166 -0.00002 0.00000 -0.00004 -0.00004 2.49162 R6 2.85483 0.00000 0.00000 0.00003 0.00003 2.85487 R7 2.25732 0.00000 0.00000 0.00000 0.00000 2.25732 R8 2.57537 -0.00001 0.00000 -0.00003 -0.00003 2.57534 R9 2.66044 0.00001 0.00000 0.00002 0.00002 2.66046 R10 2.76334 0.00000 0.00000 0.00004 0.00004 2.76338 R11 2.05353 0.00000 0.00000 0.00001 0.00001 2.05353 R12 2.77149 0.00001 0.00000 0.00006 0.00006 2.77155 R13 2.11493 -0.00001 0.00000 -0.00004 -0.00004 2.11490 R14 2.91311 -0.00001 0.00000 -0.00006 -0.00006 2.91305 R15 2.57102 0.00000 0.00000 -0.00002 -0.00002 2.57101 R16 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R17 2.66175 0.00001 0.00000 0.00002 0.00002 2.66177 R18 2.04436 0.00000 0.00000 -0.00001 -0.00001 2.04436 R19 2.05240 0.00000 0.00000 0.00001 0.00001 2.05241 R20 2.26574 0.00000 0.00000 0.00001 0.00001 2.26575 R21 2.26313 -0.00002 0.00000 -0.00002 -0.00002 2.26311 A1 1.84040 0.00000 0.00000 0.00001 0.00001 1.84040 A2 1.90700 0.00000 0.00000 0.00003 0.00003 1.90703 A3 1.90741 0.00000 0.00000 0.00004 0.00004 1.90745 A4 1.94273 0.00000 0.00000 -0.00002 -0.00002 1.94271 A5 1.94334 0.00000 0.00000 -0.00004 -0.00004 1.94330 A6 1.92091 0.00000 0.00000 -0.00002 -0.00002 1.92089 A7 2.00858 0.00000 0.00000 0.00002 0.00002 2.00860 A8 1.94749 -0.00001 0.00000 -0.00004 -0.00004 1.94746 A9 2.21823 0.00002 0.00000 0.00006 0.00006 2.21829 A10 2.11746 -0.00001 0.00000 -0.00002 -0.00002 2.11744 A11 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 A12 2.14158 -0.00001 0.00000 -0.00004 -0.00004 2.14154 A13 2.08402 0.00001 0.00000 0.00003 0.00003 2.08405 A14 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A15 2.10887 0.00000 0.00000 -0.00003 -0.00003 2.10884 A16 2.08790 0.00000 0.00000 0.00003 0.00003 2.08793 A17 2.06368 -0.00001 0.00000 -0.00006 -0.00006 2.06361 A18 1.78747 0.00000 0.00000 0.00008 0.00008 1.78755 A19 1.99546 -0.00002 0.00000 -0.00007 -0.00007 1.99539 A20 1.79726 0.00000 0.00000 0.00002 0.00002 1.79728 A21 1.99456 0.00002 0.00000 0.00003 0.00003 1.99459 A22 1.76852 0.00000 0.00000 0.00005 0.00005 1.76857 A23 2.08632 0.00001 0.00000 0.00006 0.00006 2.08638 A24 2.05410 -0.00001 0.00000 -0.00006 -0.00006 2.05403 A25 2.14151 0.00000 0.00000 0.00000 0.00000 2.14151 A26 2.08284 -0.00001 0.00000 -0.00004 -0.00004 2.08280 A27 2.10744 0.00001 0.00000 0.00005 0.00005 2.10749 A28 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A29 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A30 2.05453 0.00000 0.00000 -0.00002 -0.00002 2.05451 A31 2.08286 0.00000 0.00000 0.00002 0.00002 2.08288 A32 2.01510 0.00003 0.00000 0.00007 0.00007 2.01517 A33 2.01742 -0.00003 0.00000 -0.00006 -0.00006 2.01736 A34 2.25017 0.00000 0.00000 -0.00001 -0.00001 2.25016 D1 3.13277 0.00000 0.00000 -0.00006 -0.00006 3.13270 D2 -1.06068 0.00000 0.00000 -0.00006 -0.00006 -1.06075 D3 1.04209 0.00000 0.00000 -0.00004 -0.00004 1.04205 D4 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D5 -0.00135 0.00000 0.00000 -0.00003 -0.00003 -0.00138 D6 -3.10026 0.00000 0.00000 -0.00048 -0.00048 -3.10074 D7 -0.00937 0.00000 0.00000 -0.00053 -0.00053 -0.00991 D8 0.04264 0.00000 0.00000 -0.00050 -0.00050 0.04213 D9 3.13353 0.00000 0.00000 -0.00056 -0.00056 3.13297 D10 -3.07443 0.00000 0.00000 -0.00007 -0.00007 -3.07451 D11 0.00816 0.00000 0.00000 -0.00003 -0.00003 0.00813 D12 0.11614 0.00000 0.00000 -0.00002 -0.00002 0.11611 D13 -3.08446 0.00000 0.00000 0.00002 0.00002 -3.08443 D14 -3.10466 0.00000 0.00000 0.00027 0.00027 -3.10439 D15 0.00380 0.00000 0.00000 0.00026 0.00026 0.00406 D16 -0.01454 0.00000 0.00000 0.00022 0.00022 -0.01432 D17 3.09392 0.00000 0.00000 0.00021 0.00021 3.09413 D18 -0.20962 0.00000 0.00000 -0.00011 -0.00011 -0.20973 D19 1.75011 0.00000 0.00000 -0.00007 -0.00007 1.75005 D20 -2.63624 0.00000 0.00000 0.00001 0.00001 -2.63623 D21 2.99025 0.00000 0.00000 -0.00015 -0.00015 2.99010 D22 -1.33320 0.00000 0.00000 -0.00011 -0.00011 -1.33331 D23 0.56363 0.00000 0.00000 -0.00003 -0.00003 0.56360 D24 0.20557 0.00000 0.00000 0.00008 0.00008 0.20565 D25 -2.98853 0.00000 0.00000 0.00006 0.00006 -2.98847 D26 -1.74874 0.00000 0.00000 0.00000 0.00000 -1.74873 D27 1.34035 0.00000 0.00000 -0.00002 -0.00002 1.34033 D28 2.63255 -0.00001 0.00000 -0.00008 -0.00008 2.63247 D29 -0.56155 -0.00001 0.00000 -0.00011 -0.00011 -0.56166 D30 2.80659 0.00000 0.00000 0.00023 0.00023 2.80682 D31 -0.36572 0.00000 0.00000 0.00023 0.00023 -0.36549 D32 0.35120 0.00000 0.00000 0.00039 0.00039 0.35159 D33 -2.82111 0.00001 0.00000 0.00039 0.00039 -2.82072 D34 -1.56820 0.00000 0.00000 0.00033 0.00033 -1.56788 D35 1.54267 0.00000 0.00000 0.00032 0.00032 1.54300 D36 -0.10770 0.00000 0.00000 0.00009 0.00009 -0.10761 D37 3.08189 0.00000 0.00000 0.00004 0.00004 3.08193 D38 3.08914 0.00000 0.00000 0.00012 0.00012 3.08926 D39 -0.00445 0.00000 0.00000 0.00007 0.00007 -0.00438 D40 0.01026 0.00000 0.00000 -0.00026 -0.00026 0.01001 D41 -3.09768 0.00000 0.00000 -0.00025 -0.00025 -3.09793 D42 3.10429 0.00000 0.00000 -0.00020 -0.00020 3.10409 D43 -0.00366 0.00000 0.00000 -0.00019 -0.00019 -0.00385 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.407684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0841 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3185 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5107 -DE/DX = 0.0 ! ! R7 R(3,18) 1.1945 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3628 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4078 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4623 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4666 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1192 -DE/DX = 0.0 ! ! R14 R(6,14) 1.5416 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3605 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0846 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4085 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0818 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0861 -DE/DX = 0.0 ! ! R20 R(14,15) 1.199 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,19) 105.447 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2629 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.2865 -DE/DX = 0.0 ! ! A4 A(19,1,20) 111.31 -DE/DX = 0.0 ! ! A5 A(19,1,21) 111.345 -DE/DX = 0.0 ! ! A6 A(20,1,21) 110.0601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0834 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.5831 -DE/DX = 0.0 ! ! A9 A(2,3,18) 127.0954 -DE/DX = 0.0 ! ! A10 A(4,3,18) 121.3214 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.8277 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.7038 -DE/DX = 0.0 ! ! A13 A(5,4,9) 119.4056 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4572 -DE/DX = 0.0 ! ! A15 A(4,5,17) 120.8291 -DE/DX = 0.0 ! ! A16 A(6,5,17) 119.6279 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.24 -DE/DX = 0.0 ! ! A18 A(5,6,13) 102.4146 -DE/DX = 0.0 ! ! A19 A(5,6,14) 114.3317 -DE/DX = 0.0 ! ! A20 A(7,6,13) 102.9756 -DE/DX = 0.0 ! ! A21 A(7,6,14) 114.2796 -DE/DX = 0.0 ! ! A22 A(13,6,14) 101.3288 -DE/DX = 0.0 ! ! A23 A(6,7,8) 119.5373 -DE/DX = 0.0 ! ! A24 A(6,7,12) 117.691 -DE/DX = 0.0 ! ! A25 A(8,7,12) 122.6994 -DE/DX = 0.0 ! ! A26 A(7,8,9) 119.3379 -DE/DX = 0.0 ! ! A27 A(7,8,11) 120.7474 -DE/DX = 0.0 ! ! A28 A(9,8,11) 119.8577 -DE/DX = 0.0 ! ! A29 A(4,9,8) 122.9182 -DE/DX = 0.0 ! ! A30 A(4,9,10) 117.7159 -DE/DX = 0.0 ! ! A31 A(8,9,10) 119.3391 -DE/DX = 0.0 ! ! A32 A(6,14,15) 115.4568 -DE/DX = 0.0 ! ! A33 A(6,14,16) 115.5897 -DE/DX = 0.0 ! ! A34 A(15,14,16) 128.9252 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.4942 -DE/DX = 0.0 ! ! D2 D(20,1,2,3) -60.7727 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 59.7076 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0028 -DE/DX = 0.0 ! ! D5 D(1,2,3,18) -0.0774 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -177.632 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -0.5371 -DE/DX = 0.0 ! ! D8 D(18,3,4,5) 2.4429 -DE/DX = 0.0 ! ! D9 D(18,3,4,9) 179.5378 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -176.152 -DE/DX = 0.0 ! ! D11 D(3,4,5,17) 0.4676 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 6.6541 -DE/DX = 0.0 ! ! D13 D(9,4,5,17) -176.7263 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -177.8837 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.2179 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -0.8328 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 177.2687 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -12.0105 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 100.274 -DE/DX = 0.0 ! ! D20 D(4,5,6,14) -151.0455 -DE/DX = 0.0 ! ! D21 D(17,5,6,7) 171.3288 -DE/DX = 0.0 ! ! D22 D(17,5,6,13) -76.3867 -DE/DX = 0.0 ! ! D23 D(17,5,6,14) 32.2938 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 11.7784 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) -171.2299 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) -100.1953 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 76.7964 -DE/DX = 0.0 ! ! D28 D(14,6,7,8) 150.8339 -DE/DX = 0.0 ! ! D29 D(14,6,7,12) -32.1745 -DE/DX = 0.0 ! ! D30 D(5,6,14,15) 160.8056 -DE/DX = 0.0 ! ! D31 D(5,6,14,16) -20.9543 -DE/DX = 0.0 ! ! D32 D(7,6,14,15) 20.1223 -DE/DX = 0.0 ! ! D33 D(7,6,14,16) -161.6375 -DE/DX = 0.0 ! ! D34 D(13,6,14,15) -89.8515 -DE/DX = 0.0 ! ! D35 D(13,6,14,16) 88.3886 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -6.1708 -DE/DX = 0.0 ! ! D37 D(6,7,8,11) 176.5795 -DE/DX = 0.0 ! ! D38 D(12,7,8,9) 176.9948 -DE/DX = 0.0 ! ! D39 D(12,7,8,11) -0.2549 -DE/DX = 0.0 ! ! D40 D(7,8,9,4) 0.588 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -177.484 -DE/DX = 0.0 ! ! D42 D(11,8,9,4) 177.8625 -DE/DX = 0.0 ! ! D43 D(11,8,9,10) -0.2095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RM062X\6-311+G(2d,p)\C8H8N1O4(1+)\ZDANOVSKA IA\16-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06 2X/6-311+G(2d,p) Freq\\11. m-nitromethyl benzoate arenium cation\\1,1\ C,0.0144634136,-0.032282784,0.019411464\O,-0.0101635596,-0.023398716,1 .4668302954\C,1.1733643565,0.0283577179,2.0457163819\C,1.0555690041,0. 0338104598,3.5518204703\C,2.2034961836,0.1349755533,4.2793705594\C,2.1 393336808,0.058603655,5.7382597969\C,0.8235644286,0.1440602453,6.38043 45855\C,-0.3010457304,0.0478823077,5.6208059065\C,-0.1842278207,-0.000 6624975,4.2179580641\H,-1.0835028089,-0.035925737,3.6099787435\H,-1.28 06554267,0.0531027118,6.0798229334\H,0.7949279041,0.2330302161,7.46097 65569\H,2.4481043491,-0.9984918101,5.9376673541\N,3.2512620803,0.84104 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BARNUM Job cpu time: 0 days 4 hours 14 minutes 16.6 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:38:38 2017.