Normal termination of Gaussian 98. Initial command: /usr/local/apps/chemistry/g98a11.3/g98/l1.exe /scratch-jord1/LSBATCH/862673.2Jan2003150923/Gau-13867645.inp -scrdir=/scratch-jord1/LSBATCH/862673.2Jan2003150923/ Entering Link 1 = /usr/local/apps/chemistry/g98a11.3/g98/l1.exe PID= 14334739. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.11.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2002. ******************************************* Gaussian 98: SGI64-G98RevA.11.3 5-Feb-2002 4-Jan-2003 ******************************************* ------------------------------------------------------------- #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) popt ------------------------------------------------------------- 1/10=7,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=4/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2; 7/29=1/1,2,3,16; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,32=2,38=4/2; 7//1,2,3,16; 1//3(-5); 2//2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 b2 H 2 b3 1 a3 H 2 b4 3 a4 1 t4 0 C 2 b5 4 a5 1 t5 0 O 5 b6 2 a6 1 t6 0 N 5 b7 2 a7 1 t7 0 C 7 b8 5 a8 2 t8 0 H 8 b9 7 a9 5 t9 0 H 8 b10 7 a10 5 t10 0 C 8 b11 7 a11 5 t11 0 H 11 b12 8 a12 7 t12 0 O 11 b13 8 a13 7 t13 0 C 11 b14 8 a14 7 t14 0 H 14 b15 11 a15 8 t15 0 H 14 b16 11 a16 8 t16 0 C 7 b17 5 a17 2 t17 0 H 17 b18 7 a18 5 t18 0 C 17 b19 7 a19 5 t19 0 O 19 b20 17 a20 7 t20 0 N 19 b21 17 a21 7 t21 0 H 21 b22 19 a22 17 t22 0 C 21 b23 19 a23 17 t23 0 H 23 b24 21 a24 19 t24 0 H 23 b25 21 a25 19 t25 0 H 23 b26 21 a26 19 t26 0 H 13 b27 11 a27 8 t27 0 Variables: b2 1.0825 b3 1.0846 a3 107.864 b4 1.0806 a4 108.5078 t4 118.9485 b5 1.501 a5 107.5341 t5 123.2232 b6 1.22 a6 121.043 t6 139.1853 b7 1.3451 a7 118.0224 t7 -41.5013 b8 1.4638 a8 119.6494 t8 171.7671 b9 1.0865 a9 110.8365 t9 85.3445 b10 1.0797 a10 109.9563 t10 -33.4031 b11 1.5257 a11 103.1152 t11 -155.1387 b12 1.0842 a12 112.7254 t12 -154.6523 b13 1.43 a13 109.9421 t13 84.8348 b14 1.5283 a14 103.1229 t14 -32.6477 b15 1.0853 a15 110.0674 t15 -79.5812 b16 1.0829 a16 114.0557 t16 159.0192 b17 1.4592 a17 126.8474 t17 2.4376 b18 1.0847 a18 111.334 t18 59.9774 b19 1.501 a19 115.5741 t19 -60.0916 -1 0. b20 1.22 a20 120.2191 t20 144.1474 b21 1.345 a21 116.3284 t21 -39.9256 -1 0. b22 1. a22 118.2725 t22 12.7234 b23 1.45 a23 121.5037 t23 -179.7109 b24 1.085 a24 112.026 t24 -73.5369 b25 1.0803 a25 109.7228 t25 46.7902 b26 1.0822 a26 108.78 t26 166.0489 b27 0.95 a27 109.4669 t27 67.0022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! b2 1.0825 estimate D2E/DX2 ! ! b3 1.0846 estimate D2E/DX2 ! ! a3 107.864 estimate D2E/DX2 ! ! b4 1.0806 estimate D2E/DX2 ! ! a4 108.5078 estimate D2E/DX2 ! ! t4 118.9485 estimate D2E/DX2 ! ! b5 1.501 estimate D2E/DX2 ! ! a5 107.5341 estimate D2E/DX2 ! ! t5 123.2232 estimate D2E/DX2 ! ! b6 1.22 estimate D2E/DX2 ! ! a6 121.043 estimate D2E/DX2 ! ! t6 139.1853 estimate D2E/DX2 ! ! b7 1.3451 estimate D2E/DX2 ! ! a7 118.0224 estimate D2E/DX2 ! ! t7 -41.5013 estimate D2E/DX2 ! ! b8 1.4638 estimate D2E/DX2 ! ! a8 119.6494 estimate D2E/DX2 ! ! t8 171.7671 estimate D2E/DX2 ! ! b9 1.0865 estimate D2E/DX2 ! ! a9 110.8365 estimate D2E/DX2 ! ! t9 85.3445 estimate D2E/DX2 ! ! b10 1.0797 estimate D2E/DX2 ! ! a10 109.9563 estimate D2E/DX2 ! ! t10 -33.4031 estimate D2E/DX2 ! ! b11 1.5257 estimate D2E/DX2 ! ! a11 103.1152 estimate D2E/DX2 ! ! t11 -155.1387 estimate D2E/DX2 ! ! b12 1.0842 estimate D2E/DX2 ! ! a12 112.7254 estimate D2E/DX2 ! ! t12 -154.6523 estimate D2E/DX2 ! ! b13 1.43 estimate D2E/DX2 ! ! a13 109.9421 estimate D2E/DX2 ! ! t13 84.8348 estimate D2E/DX2 ! ! b14 1.5283 estimate D2E/DX2 ! ! a14 103.1229 estimate D2E/DX2 ! ! t14 -32.6477 estimate D2E/DX2 ! ! b15 1.0853 estimate D2E/DX2 ! ! a15 110.0674 estimate D2E/DX2 ! ! t15 -79.5812 estimate D2E/DX2 ! ! b16 1.0829 estimate D2E/DX2 ! ! a16 114.0557 estimate D2E/DX2 ! ! t16 159.0192 estimate D2E/DX2 ! ! b17 1.4592 estimate D2E/DX2 ! ! a17 126.8474 estimate D2E/DX2 ! ! t17 2.4376 estimate D2E/DX2 ! ! b18 1.0847 estimate D2E/DX2 ! ! a18 111.334 estimate D2E/DX2 ! ! t18 59.9774 estimate D2E/DX2 ! ! b19 1.501 estimate D2E/DX2 ! ! a19 115.5741 estimate D2E/DX2 ! ! t19 -60.0916 Frozen ! ! b20 1.22 estimate D2E/DX2 ! ! a20 120.2191 estimate D2E/DX2 ! ! t20 144.1474 estimate D2E/DX2 ! ! b21 1.345 estimate D2E/DX2 ! ! a21 116.3284 estimate D2E/DX2 ! ! t21 -39.9256 Frozen ! ! b22 1. estimate D2E/DX2 ! ! a22 118.2725 estimate D2E/DX2 ! ! t22 12.7234 estimate D2E/DX2 ! ! b23 1.45 estimate D2E/DX2 ! ! a23 121.5037 estimate D2E/DX2 ! ! t23 -179.7109 estimate D2E/DX2 ! ! b24 1.085 estimate D2E/DX2 ! ! a24 112.026 estimate D2E/DX2 ! ! t24 -73.5369 estimate D2E/DX2 ! ! b25 1.0803 estimate D2E/DX2 ! ! a25 109.7228 estimate D2E/DX2 ! ! t25 46.7902 estimate D2E/DX2 ! ! b26 1.0822 estimate D2E/DX2 ! ! a26 108.78 estimate D2E/DX2 ! ! t26 166.0489 estimate D2E/DX2 ! ! b27 0.95 estimate D2E/DX2 ! ! a27 109.4669 estimate D2E/DX2 ! ! t27 67.0022 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 85 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 C 1 1.082500( 1) 3 3 H 2 1.084600( 2) 1 107.864( 27) 4 4 H 2 1.080600( 3) 3 108.508( 28) 1 118.948( 52) 0 5 5 C 2 1.501000( 4) 4 107.534( 29) 1 123.223( 53) 0 6 6 O 5 1.220000( 5) 2 121.043( 30) 1 139.185( 54) 0 7 7 N 5 1.345100( 6) 2 118.022( 31) 1 -41.501( 55) 0 8 8 C 7 1.463800( 7) 5 119.649( 32) 2 171.767( 56) 0 9 9 H 8 1.086500( 8) 7 110.837( 33) 5 85.345( 57) 0 10 10 H 8 1.079700( 9) 7 109.956( 34) 5 -33.403( 58) 0 11 11 C 8 1.525700( 10) 7 103.115( 35) 5 -155.139( 59) 0 12 12 H 11 1.084200( 11) 8 112.725( 36) 7 -154.652( 60) 0 13 13 O 11 1.430000( 12) 8 109.942( 37) 7 84.835( 61) 0 14 14 C 11 1.528300( 13) 8 103.123( 38) 7 -32.648( 62) 0 15 15 H 14 1.085300( 14) 11 110.067( 39) 8 -79.581( 63) 0 16 16 H 14 1.082900( 15) 11 114.056( 40) 8 159.019( 64) 0 17 17 C 7 1.459200( 16) 5 126.847( 41) 2 2.438( 65) 0 18 18 H 17 1.084700( 17) 7 111.334( 42) 5 59.977( 66) 0 19 19 C 17 1.501000( 18) 7 115.574( 43) 5 -60.092( 67) 0 20 20 O 19 1.220000( 19) 17 120.219( 44) 7 144.147( 68) 0 21 21 N 19 1.345000( 20) 17 116.328( 45) 7 -39.926( 69) 0 22 22 H 21 1.000000( 21) 19 118.272( 46) 17 12.723( 70) 0 23 23 C 21 1.450000( 22) 19 121.504( 47) 17 -179.711( 71) 0 24 24 H 23 1.085000( 23) 21 112.026( 48) 19 -73.537( 72) 0 25 25 H 23 1.080300( 24) 21 109.723( 49) 19 46.790( 73) 0 26 26 H 23 1.082200( 25) 21 108.780( 50) 19 166.049( 74) 0 27 27 H 13 0.950000( 26) 11 109.467( 51) 8 67.002( 75) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.082500 3 1 0 1.032309 0.000000 1.415210 4 1 0 -0.478629 -0.896679 1.449348 5 6 0 -0.730595 1.173908 1.666599 6 8 0 -1.454200 1.043582 2.640155 7 7 0 -0.553032 2.377698 1.093316 8 6 0 -1.380754 3.509307 1.514087 9 1 0 -0.955043 3.995940 2.387265 10 1 0 -2.367721 3.164005 1.783189 11 6 0 -1.359540 4.426055 0.294708 12 1 0 -1.533841 5.465482 0.549073 13 8 0 -2.368862 4.024245 -0.635193 14 6 0 0.028763 4.184522 -0.296880 15 1 0 0.772937 4.747015 0.257811 16 1 0 0.116918 4.456440 -1.341371 17 6 0 0.249367 2.674133 -0.088863 18 1 0 -0.106670 2.126607 -0.954904 19 6 0 1.708869 2.340413 0.018304 20 8 0 2.315844 1.921138 -0.953390 21 7 0 2.297574 2.610556 1.197064 22 1 0 1.713687 2.826517 1.979647 23 6 0 3.704122 2.338909 1.421411 24 1 0 3.901060 1.277635 1.531584 25 1 0 4.284018 2.706816 0.587497 26 1 0 4.017953 2.848741 2.322931 27 1 0 -3.226799 4.178634 -0.257558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082500 0.000000 3 H 1.751708 1.084600 0.000000 4 H 1.770234 1.080600 1.757308 0.000000 5 C 2.165498 1.501000 2.132859 2.097145 0.000000 6 O 3.189699 2.372773 2.961804 2.476768 1.220000 7 N 2.674815 2.441190 2.875825 3.294517 1.345100 8 C 4.063764 3.795785 4.260033 4.497859 2.429003 9 H 4.751703 4.310691 4.567493 5.004437 2.921233 10 H 4.335527 4.013477 4.659028 4.491022 2.579586 11 C 4.639522 4.696693 5.154263 5.517309 3.585264 12 H 5.703125 5.701640 6.099738 6.511610 4.506848 13 O 4.712699 4.975593 5.653907 5.668668 4.013302 14 C 4.195138 4.406102 4.631261 5.396792 3.673646 15 H 4.816436 4.879723 4.892954 5.902327 4.124608 16 H 4.655406 5.074316 5.319449 6.066191 4.532238 17 C 2.687204 2.930062 3.166421 3.955600 2.508515 18 H 2.333598 2.947007 3.381889 3.880598 2.858181 19 C 2.897948 3.087115 2.808312 4.160745 3.166796 20 O 3.156400 3.633009 3.308853 4.639216 4.086991 21 N 3.677881 3.479508 2.909207 4.480139 3.384410 22 H 3.852911 3.425025 2.961767 4.353121 2.967092 23 C 4.605586 4.393845 3.550933 5.288215 4.591739 24 H 4.381366 4.129443 3.142552 4.890407 4.634784 25 H 5.101453 5.091630 4.311100 6.034134 5.353561 26 H 5.445666 5.079167 4.225323 5.916972 5.077848 27 H 5.285788 5.446923 6.196704 6.018702 4.354515 6 7 8 9 10 6 O 0.000000 7 N 2.232640 0.000000 8 C 2.711683 1.463800 0.000000 9 H 3.004917 2.110598 1.086500 0.000000 10 H 2.462743 2.094588 1.079700 1.747192 0.000000 11 C 4.117184 2.341793 1.525700 2.174261 2.196537 12 H 4.892051 3.285208 2.186620 2.423532 2.741385 13 O 4.522042 2.999350 2.420934 3.336905 2.566824 14 C 4.548720 2.352816 2.392123 2.864973 3.333358 15 H 4.934686 2.840762 2.783620 2.843344 3.833593 16 H 5.474355 3.270734 3.360613 3.906902 4.196033 17 C 3.606713 1.459200 2.433980 3.054339 3.254797 18 H 3.989140 2.111277 3.103396 3.922275 3.699420 19 C 4.308234 2.504644 3.626217 3.930544 4.517932 20 O 5.281752 3.553576 4.719699 5.115025 5.565013 21 N 4.314364 2.861983 3.799784 3.730334 4.734430 22 H 3.694677 2.474881 3.202892 2.942078 4.100047 23 C 5.456326 4.269955 5.218658 5.038496 6.138317 24 H 5.473804 4.608813 5.733954 5.630552 6.551283 25 H 6.317191 4.874549 5.795879 5.687598 6.773798 26 H 5.770935 4.756862 5.498783 5.104007 6.416193 27 H 4.622489 3.495320 2.644732 3.491324 2.435598 11 12 13 14 15 11 C 0.000000 12 H 1.084200 0.000000 13 O 1.430000 2.043749 0.000000 14 C 1.528300 2.190486 2.426675 0.000000 15 H 2.156812 2.433568 3.345259 1.085300 0.000000 16 H 2.203998 2.704986 2.620035 1.082900 1.752762 17 C 2.409344 3.373191 2.996065 1.540523 2.165906 18 H 2.901496 3.930248 2.969977 2.164798 3.018431 19 C 3.720408 4.534637 4.459848 2.514524 2.593273 20 O 4.619611 5.444248 5.144976 3.283999 3.439934 21 N 4.181479 4.821850 5.208773 3.139544 2.787682 22 H 3.852565 4.422342 4.993911 3.140974 2.745549 23 C 5.591628 6.162198 6.629564 4.457249 3.967970 24 H 6.254304 6.931200 7.179883 5.175708 4.841926 25 H 5.906882 6.438882 6.891401 4.590526 4.074162 26 H 5.959785 6.388765 7.136086 4.955941 4.289323 27 H 1.962874 2.274365 0.950000 3.255805 4.072660 16 17 18 19 20 16 H 0.000000 17 C 2.182416 0.000000 18 H 2.372229 1.084700 0.000000 19 C 2.976675 1.501000 2.070997 0.000000 20 O 3.378396 2.363205 2.431212 1.220000 0.000000 21 N 3.821806 2.419257 3.262754 1.345000 2.258336 22 H 4.029327 2.538934 3.523516 2.020689 3.128100 23 C 4.998493 3.785319 4.496007 2.439210 2.782361 24 H 5.716502 4.232129 4.792210 2.867964 3.016969 25 H 4.913903 4.091081 4.689753 2.662635 2.620178 26 H 5.588370 4.477665 5.317725 3.301753 3.806824 27 H 3.525943 3.791532 3.798989 5.274086 6.025061 21 22 23 24 25 21 N 0.000000 22 H 1.000000 0.000000 23 C 1.450000 2.123963 0.000000 24 H 2.111812 2.717425 1.085000 0.000000 25 H 2.080096 2.925579 1.080300 1.755140 0.000000 26 H 2.069785 2.329802 1.082200 1.763028 1.761439 27 H 5.923977 5.589428 7.364862 7.900836 7.700178 26 27 26 H 0.000000 27 H 7.804740 0.000000 Interatomic angles: H1-C2-H3=107.864 H1-C2-H4=109.8455 H3-C2-H4=108.5078 H1-C2-C5=112.901 H3-C2-C5=110.1147 H4-C2-C5=107.5341 C2-C5-O6=121.043 C2-C5-N7=118.0224 O6-C5-N7=120.931 C5-N7-C8=119.6494 N7-C8-H9=110.8365 N7-C8-H10=109.9563 H9-C8-H10=107.5239 N7-C8-C11=103.1152 H9-C8-C11=111.5759 H10-C8-C11=113.8331 C8-C11-H12=112.7254 C8-C11-O13=109.9421 H12-C11-O13=107.9673 C8-C11-C14=103.1229 H12-C11-C14=112.853 O13-C11-C14=110.1843 C11-C14-H15=110.0674 C11-C14-H16=114.0557 H15-C14-H16=107.8788 C5-N7-C17=126.8474 C8-N7-C17=112.754 N7-C17-H18=111.334 N7-C17-C19=115.5741 H18-C17-C19=105.3039 C17-C19-O20=120.2191 C17-C19-N21=116.3284 O20-C19-N21=123.3183 C19-N21-H22=118.2725 C19-N21-C23=121.5037 H22-N21-C23=119.0626 N21-C23-H24=112.026 N21-C23-H25=109.7228 H24-C23-H25=108.3042 N21-C23-H26=108.78 H24-C23-H26=108.8795 H25-C23-H26=109.0834 C11-O13-H27=109.4669 Stoichiometry C8H14N2O3 Framework group C1[X(C8H14N2O3)] Deg. of freedom 75 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 1 0 0.585027 1.618680 1.974482 2 6 0 0.626840 2.227348 1.080289 3 1 0 1.616597 2.119139 0.650138 4 1 0 0.475798 3.266260 1.336302 5 6 0 -0.418670 1.853922 0.070110 6 8 0 -1.024016 2.709435 -0.554434 7 7 0 -0.659057 0.546765 -0.136889 8 6 0 -1.789217 0.142105 -0.974563 9 1 0 -1.508778 0.133725 -2.024214 10 1 0 -2.602018 0.843651 -0.860808 11 6 0 -2.110410 -1.260900 -0.468428 12 1 0 -2.599066 -1.874509 -1.216886 13 8 0 -2.972547 -1.183290 0.669814 14 6 0 -0.741962 -1.803247 -0.057439 15 1 0 -0.196796 -2.140660 -0.933123 16 1 0 -0.786137 -2.626741 0.644400 17 6 0 -0.040506 -0.577475 0.557909 18 1 0 -0.235194 -0.537766 1.624255 19 6 0 1.451891 -0.675766 0.431053 20 8 0 2.123295 -1.070435 1.370123 21 7 0 1.967848 -0.390972 -0.777957 22 1 0 1.376227 0.048512 -1.453856 23 6 0 3.394740 -0.456389 -1.027357 24 1 0 3.925909 0.372668 -0.571562 25 1 0 3.793247 -1.376616 -0.625585 26 1 0 3.562953 -0.434829 -2.096186 27 1 0 -3.819394 -0.845337 0.403096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0236189 0.6649853 0.4995263 Isotopes: H-1,C-12,H-1,H-1,C-12,O-16,N-14,C-12,H-1,H-1,C-12,H-1,O-16,C-12,H-1,H- 1,C-12,H-1,C-12,O-16,N-14,H-1,C-12,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 223 basis functions 420 primitive gaussians 50 alpha electrons 50 beta electrons nuclear repulsion energy 880.6347765896 Hartrees. One-electron integrals computed using PRISM. NBasis= 223 RedAO= T NBF= 223 NBsUse= 223 1.00D-04 NBFU= 223 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -644.602662190 A.U. after 16 cycles Convg = 0.5513D-08 -V/T = 2.0016 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.57279 -20.52953 -20.52006 -15.59767 -15.59644 Alpha occ. eigenvalues -- -11.35189 -11.34892 -11.30325 -11.28650 -11.27069 Alpha occ. eigenvalues -- -11.26562 -11.25069 -11.22916 -1.39155 -1.38321 Alpha occ. eigenvalues -- -1.37396 -1.27093 -1.23748 -1.08368 -1.04183 Alpha occ. eigenvalues -- -0.99911 -0.96079 -0.89477 -0.82839 -0.80838 Alpha occ. eigenvalues -- -0.78045 -0.73088 -0.70343 -0.68632 -0.65333 Alpha occ. eigenvalues -- -0.64838 -0.63752 -0.62658 -0.61551 -0.60917 Alpha occ. eigenvalues -- -0.59405 -0.56918 -0.56516 -0.56026 -0.55847 Alpha occ. eigenvalues -- -0.55049 -0.53092 -0.52070 -0.50165 -0.48851 Alpha occ. eigenvalues -- -0.46006 -0.43013 -0.41739 -0.39727 -0.37726 Alpha virt. eigenvalues -- 0.18289 0.18998 0.19352 0.21996 0.24643 Alpha virt. eigenvalues -- 0.24776 0.26981 0.27941 0.29178 0.29535 Alpha virt. eigenvalues -- 0.30533 0.31285 0.32306 0.33320 0.33521 Alpha virt. eigenvalues -- 0.35276 0.36729 0.37333 0.37855 0.40283 Alpha virt. eigenvalues -- 0.41384 0.42766 0.44161 0.48169 0.49973 Alpha virt. eigenvalues -- 0.51391 0.53201 0.58820 0.63546 0.69216 Alpha virt. eigenvalues -- 0.70132 0.72675 0.74171 0.75273 0.75912 Alpha virt. eigenvalues -- 0.77777 0.78034 0.79314 0.80330 0.85103 Alpha virt. eigenvalues -- 0.86937 0.88807 0.89367 0.90296 0.92223 Alpha virt. eigenvalues -- 0.94099 0.96623 0.97374 0.98343 0.98989 Alpha virt. eigenvalues -- 1.00964 1.03725 1.04015 1.07295 1.07932 Alpha virt. eigenvalues -- 1.09785 1.10675 1.11867 1.12885 1.14032 Alpha virt. eigenvalues -- 1.14338 1.15288 1.16252 1.17082 1.17333 Alpha virt. eigenvalues -- 1.18270 1.19081 1.20486 1.21637 1.23177 Alpha virt. eigenvalues -- 1.25427 1.25675 1.27301 1.29315 1.30620 Alpha virt. eigenvalues -- 1.32735 1.33814 1.35399 1.36623 1.39311 Alpha virt. eigenvalues -- 1.41915 1.44394 1.48208 1.52099 1.57219 Alpha virt. eigenvalues -- 1.58307 1.60580 1.64271 1.64618 1.67000 Alpha virt. eigenvalues -- 1.70138 1.71457 1.75323 1.77990 1.80947 Alpha virt. eigenvalues -- 1.83256 1.88963 1.90787 1.93958 1.96918 Alpha virt. eigenvalues -- 2.02276 2.03040 2.04793 2.07056 2.07517 Alpha virt. eigenvalues -- 2.09184 2.11410 2.11598 2.14514 2.16031 Alpha virt. eigenvalues -- 2.18282 2.19054 2.20999 2.21242 2.24647 Alpha virt. eigenvalues -- 2.26582 2.29000 2.30535 2.34050 2.34861 Alpha virt. eigenvalues -- 2.38110 2.38613 2.41163 2.42114 2.43746 Alpha virt. eigenvalues -- 2.47223 2.48643 2.49883 2.52316 2.55444 Alpha virt. eigenvalues -- 2.57408 2.59191 2.61974 2.65805 2.66167 Alpha virt. eigenvalues -- 2.66530 2.74612 2.76055 2.77474 2.79739 Alpha virt. eigenvalues -- 2.84022 2.86565 2.89270 2.90800 2.93080 Alpha virt. eigenvalues -- 2.96966 2.99418 3.01750 3.04236 3.06218 Alpha virt. eigenvalues -- 3.09258 3.15420 3.16073 3.24056 3.27347 Alpha virt. eigenvalues -- 3.35106 3.38072 3.45464 3.53839 3.61756 Alpha virt. eigenvalues -- 4.19245 4.38506 4.46894 4.49668 4.60413 Alpha virt. eigenvalues -- 4.62316 4.69027 4.73016 4.78506 4.94517 Alpha virt. eigenvalues -- 4.98836 5.03443 5.18010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.490787 0.376076 -0.023989 -0.018314 -0.032818 0.002114 2 C 0.376076 5.292841 0.377542 0.384194 0.374203 -0.074050 3 H -0.023989 0.377542 0.488419 -0.016695 -0.029922 0.000599 4 H -0.018314 0.384194 -0.016695 0.453494 -0.032154 0.003209 5 C -0.032818 0.374203 -0.029922 -0.032154 4.148294 0.608549 6 O 0.002114 -0.074050 0.000599 0.003209 0.608549 8.182603 7 N 0.002248 -0.117439 0.001291 0.004168 0.261707 -0.109928 8 C -0.000133 0.004190 -0.000133 -0.000095 -0.028685 0.005532 9 H -0.000003 -0.000137 0.000020 -0.000001 -0.002246 0.000747 10 H -0.000013 0.000238 -0.000010 0.000004 -0.002669 0.005989 11 C -0.000026 0.000050 -0.000004 0.000001 0.006237 0.000773 12 H 0.000000 0.000002 0.000000 0.000000 -0.000102 -0.000001 13 O -0.000003 -0.000005 0.000000 0.000000 -0.000383 -0.000003 14 C 0.000215 -0.000070 0.000001 0.000004 0.001281 -0.000162 15 H -0.000001 0.000000 0.000000 0.000000 -0.000241 0.000002 16 H -0.000005 0.000006 -0.000001 0.000000 -0.000001 0.000001 17 C 0.000133 -0.002210 -0.001509 -0.000084 -0.021807 0.002388 18 H 0.001088 -0.000230 -0.000216 0.000041 -0.001128 0.000033 19 C -0.001679 -0.006255 0.001275 0.000198 -0.003776 -0.000077 20 O 0.000846 -0.000141 -0.000295 0.000010 -0.000118 0.000000 21 N 0.000061 -0.001331 0.001187 0.000039 0.002204 -0.000013 22 H -0.000001 -0.000085 -0.000032 0.000005 0.000489 -0.000184 23 C -0.000003 -0.000036 -0.000047 -0.000002 -0.000056 0.000000 24 H 0.000012 0.000125 0.000100 -0.000004 -0.000018 0.000000 25 H -0.000002 -0.000001 0.000014 0.000000 0.000002 0.000000 26 H 0.000000 -0.000002 -0.000002 0.000000 0.000003 0.000000 27 H 0.000000 -0.000001 0.000000 0.000000 0.000003 -0.000008 7 8 9 10 11 12 1 H 0.002248 -0.000133 -0.000003 -0.000013 -0.000026 0.000000 2 C -0.117439 0.004190 -0.000137 0.000238 0.000050 0.000002 3 H 0.001291 -0.000133 0.000020 -0.000010 -0.000004 0.000000 4 H 0.004168 -0.000095 -0.000001 0.000004 0.000001 0.000000 5 C 0.261707 -0.028685 -0.002246 -0.002669 0.006237 -0.000102 6 O -0.109928 0.005532 0.000747 0.005989 0.000773 -0.000001 7 N 7.596317 0.198092 -0.049050 -0.037813 -0.048113 0.003228 8 C 0.198092 4.995560 0.394500 0.406935 0.336124 -0.047439 9 H -0.049050 0.394500 0.548336 -0.029008 -0.040645 0.001666 10 H -0.037813 0.406935 -0.029008 0.464562 -0.030016 0.000079 11 C -0.048113 0.336124 -0.040645 -0.030016 4.862073 0.414557 12 H 0.003228 -0.047439 0.001666 0.000079 0.414557 0.525499 13 O 0.000659 -0.053411 0.003377 -0.001526 0.190296 -0.034323 14 C -0.050902 -0.080503 -0.002333 0.004795 0.351263 -0.041987 15 H 0.001205 0.003208 0.000078 -0.000024 -0.040374 -0.002043 16 H 0.002761 0.004498 -0.000182 -0.000050 -0.023230 -0.000959 17 C 0.148243 -0.053547 0.005794 0.001535 -0.071777 0.006433 18 H -0.041781 0.003760 -0.000224 0.000145 -0.004919 -0.000034 19 C -0.047969 0.001004 0.000360 -0.000079 0.003790 0.000064 20 O 0.002436 -0.000054 0.000000 0.000001 -0.000024 0.000000 21 N 0.001213 0.000050 0.000147 0.000002 -0.000350 -0.000009 22 H 0.008547 -0.000258 -0.000163 0.000046 -0.000273 0.000002 23 C -0.000077 0.000004 -0.000005 0.000000 0.000007 0.000000 24 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000011 0.000001 0.000000 0.000000 0.000000 0.000000 27 H 0.000065 -0.003302 -0.000066 0.002571 -0.019447 -0.002570 13 14 15 16 17 18 1 H -0.000003 0.000215 -0.000001 -0.000005 0.000133 0.001088 2 C -0.000005 -0.000070 0.000000 0.000006 -0.002210 -0.000230 3 H 0.000000 0.000001 0.000000 -0.000001 -0.001509 -0.000216 4 H 0.000000 0.000004 0.000000 0.000000 -0.000084 0.000041 5 C -0.000383 0.001281 -0.000241 -0.000001 -0.021807 -0.001128 6 O -0.000003 -0.000162 0.000002 0.000001 0.002388 0.000033 7 N 0.000659 -0.050902 0.001205 0.002761 0.148243 -0.041781 8 C -0.053411 -0.080503 0.003208 0.004498 -0.053547 0.003760 9 H 0.003377 -0.002333 0.000078 -0.000182 0.005794 -0.000224 10 H -0.001526 0.004795 -0.000024 -0.000050 0.001535 0.000145 11 C 0.190296 0.351263 -0.040374 -0.023230 -0.071777 -0.004919 12 H -0.034323 -0.041987 -0.002043 -0.000959 0.006433 -0.000034 13 O 8.429606 -0.055490 0.002224 0.000568 0.010261 0.002087 14 C -0.055490 5.191149 0.396293 0.391226 0.319704 -0.021827 15 H 0.002224 0.396293 0.506483 -0.017460 -0.045466 0.003318 16 H 0.000568 0.391226 -0.017460 0.449307 -0.030576 -0.001573 17 C 0.010261 0.319704 -0.045466 -0.030576 5.146047 0.399989 18 H 0.002087 -0.021827 0.003318 -0.001573 0.399989 0.460141 19 C 0.000189 -0.043173 -0.004920 -0.001042 0.399823 -0.049191 20 O 0.000000 0.001556 -0.000100 0.000437 -0.070016 0.005779 21 N -0.000002 -0.003356 0.005205 0.000249 -0.130452 0.004986 22 H 0.000002 0.001038 0.000543 -0.000009 -0.005971 0.000190 23 C 0.000000 -0.000156 -0.000104 -0.000002 0.004406 -0.000082 24 H 0.000000 -0.000008 0.000008 0.000000 -0.000043 0.000011 25 H 0.000000 0.000020 -0.000045 -0.000001 0.000006 -0.000012 26 H 0.000000 0.000005 -0.000004 0.000000 0.000006 0.000001 27 H 0.259976 0.005667 -0.000147 -0.000066 -0.000434 -0.000081 19 20 21 22 23 24 1 H -0.001679 0.000846 0.000061 -0.000001 -0.000003 0.000012 2 C -0.006255 -0.000141 -0.001331 -0.000085 -0.000036 0.000125 3 H 0.001275 -0.000295 0.001187 -0.000032 -0.000047 0.000100 4 H 0.000198 0.000010 0.000039 0.000005 -0.000002 -0.000004 5 C -0.003776 -0.000118 0.002204 0.000489 -0.000056 -0.000018 6 O -0.000077 0.000000 -0.000013 -0.000184 0.000000 0.000000 7 N -0.047969 0.002436 0.001213 0.008547 -0.000077 0.000005 8 C 0.001004 -0.000054 0.000050 -0.000258 0.000004 0.000000 9 H 0.000360 0.000000 0.000147 -0.000163 -0.000005 0.000000 10 H -0.000079 0.000001 0.000002 0.000046 0.000000 0.000000 11 C 0.003790 -0.000024 -0.000350 -0.000273 0.000007 0.000000 12 H 0.000064 0.000000 -0.000009 0.000002 0.000000 0.000000 13 O 0.000189 0.000000 -0.000002 0.000002 0.000000 0.000000 14 C -0.043173 0.001556 -0.003356 0.001038 -0.000156 -0.000008 15 H -0.004920 -0.000100 0.005205 0.000543 -0.000104 0.000008 16 H -0.001042 0.000437 0.000249 -0.000009 -0.000002 0.000000 17 C 0.399823 -0.070016 -0.130452 -0.005971 0.004406 -0.000043 18 H -0.049191 0.005779 0.004986 0.000190 -0.000082 0.000011 19 C 4.190982 0.597216 0.257168 -0.018635 -0.031666 -0.003620 20 O 0.597216 8.184558 -0.105443 0.002530 0.006633 0.000981 21 N 0.257168 -0.105443 7.359862 0.321691 0.201112 -0.046791 22 H -0.018635 0.002530 0.321691 0.312996 -0.021893 0.001219 23 C -0.031666 0.006633 0.201112 -0.021893 4.909423 0.406040 24 H -0.003620 0.000981 -0.046791 0.001219 0.406040 0.527868 25 H -0.002913 0.004172 -0.038971 0.002327 0.403591 -0.032387 26 H 0.004676 0.000369 -0.038320 -0.003929 0.397122 -0.032453 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 1 H -0.000002 0.000000 0.000000 2 C -0.000001 -0.000002 -0.000001 3 H 0.000014 -0.000002 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000002 0.000003 0.000003 6 O 0.000000 0.000000 -0.000008 7 N -0.000013 -0.000011 0.000065 8 C 0.000000 0.000001 -0.003302 9 H 0.000000 0.000000 -0.000066 10 H 0.000000 0.000000 0.002571 11 C 0.000000 0.000000 -0.019447 12 H 0.000000 0.000000 -0.002570 13 O 0.000000 0.000000 0.259976 14 C 0.000020 0.000005 0.005667 15 H -0.000045 -0.000004 -0.000147 16 H -0.000001 0.000000 -0.000066 17 C 0.000006 0.000006 -0.000434 18 H -0.000012 0.000001 -0.000081 19 C -0.002913 0.004676 0.000000 20 O 0.004172 0.000369 0.000000 21 N -0.038971 -0.038320 0.000000 22 H 0.002327 -0.003929 0.000000 23 C 0.403591 0.397122 0.000000 24 H -0.032387 -0.032453 0.000000 25 H 0.480258 -0.023967 0.000000 26 H -0.023967 0.524399 0.000000 27 H 0.000000 0.000000 0.313838 Total atomic charges: 1 1 H 0.203408 2 C -0.607472 3 H 0.202405 4 H 0.221980 5 C 0.753151 6 O -0.628114 7 N -0.729089 8 C -0.085898 9 H 0.169040 10 H 0.214305 11 C 0.114025 12 H 0.177940 13 O -0.754100 14 C -0.364249 15 H 0.192360 16 H 0.226103 17 C -0.010877 18 H 0.239730 19 C 0.758250 20 O -0.631334 21 N -0.790140 22 H 0.399804 23 C -0.274211 24 H 0.178955 25 H 0.207921 26 H 0.172106 27 H 0.444003 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.020320 3 H 0.000000 4 H 0.000000 5 C 0.753151 6 O -0.628114 7 N -0.729089 8 C 0.297447 9 H 0.000000 10 H 0.000000 11 C 0.291965 12 H 0.000000 13 O -0.310097 14 C 0.054214 15 H 0.000000 16 H 0.000000 17 C 0.228852 18 H 0.000000 19 C 0.758250 20 O -0.631334 21 N -0.390336 22 H 0.000000 23 C 0.284770 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 Entering DenBas... DenBas was handed 6211928 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PRISM was handed 5968804 working-precision words and 2887 shell-pairs Electronic moments (au): -100.00000000 -0.25411353 -0.68829862 -1.29487214 -1332.90676930 -796.40600265 -317.80611787 6.59128830 -3.64510181 7.59888365 -1019.74158449 -1410.28396061 -49.36105323 613.87790039 1433.88795198 497.05096346 -363.31286031 11.74214867 -200.31401713 -210.70290049 -39892.76031001-15458.08734955 -2627.16553101 -963.42875390 4848.48552150 329.14062514 -380.00357593 -196.48346866 -211.86558331 -6207.71579859 -5069.70370199 -2262.78158364 551.53903455 -1052.00133737 335.82090555 Electronic spatial extent (au): = 2447.1189 Nuclear moments (au): 100.00000000 0.00000000 0.00000000 0.00000000 1279.91275653 730.43587007 259.09631490 0.00000000 0.00000000 0.00000000 963.32243258 1362.01369678 36.64260121 -592.23891127 -1428.37737183 -543.90317771 356.49185140 -3.38276392 215.80371982 207.21501845 36158.66387240 12548.35868252 1587.93603460 1001.19809203 -4938.38560926 -191.12266337 485.64545550 139.49317796 216.36907862 4927.35728893 4095.04218152 1617.79208836 -451.22645216 1030.34552126 -307.83369542 Total moments (au): 0.00000000 -0.25411353 -0.68829862 -1.29487214 -52.99401276 -65.97013258 -58.70980297 6.59128830 -3.64510181 7.59888365 -56.41915191 -48.27026383 -12.71845202 21.63898912 5.51058015 -46.85221425 -6.82100892 8.35938475 15.48970269 -3.48788204 -3734.09643760 -2909.72866703 -1039.22949641 37.76933813 -89.90008776 138.01796177 105.64187957 -56.99029070 4.50349531 -1280.35850965 -974.66152047 -644.98949528 100.31258239 -21.65581611 27.98721013 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.6459 Y= -1.7495 Z= -3.2913 Tot= 3.7829 Quadrupole moment (Debye-Ang): XX= -71.2793 YY= -88.7328 ZZ= -78.9673 XY= 8.8656 XZ= -4.9028 YZ= 10.2208 Octapole moment (Debye-Ang**2): XXX= -40.1573 YYY= -34.3572 ZZZ= -9.0526 XYY= 15.4019 XXY= 3.9223 XXZ= -33.3479 XZZ= -4.8550 YZZ= 5.9499 YYZ= 11.0251 XYZ= -2.4826 Hexadecapole moment (Debye-Ang**3): XXXX= -1406.4512 YYYY= -1095.9522 ZZZZ= -391.4268 XXXY= 14.2259 XXXZ= -33.8610 YYYX= 51.9846 YYYZ= 39.7901 ZZZX= -21.4654 ZZZY= 1.6962 XXYY= -482.2483 XXZZ= -367.1072 YYZZ= -242.9359 XXYZ= 37.7828 YYXZ= -8.1567 ZZXY= 10.5414 N-N= 8.806347765896D+02 E-N=-3.272830678919D+03 KE= 6.435764382149D+02 Leave Link 601 at Sat Jan 4 06:40:54 2003, MaxMem= 6291456 cpu: 1.9 Merz-Kollman atomic radii used. Atom Element Radius 1 1 1.20 2 6 1.50 3 1 1.20 4 1 1.20 5 6 1.50 6 8 1.40 7 7 1.50 8 6 1.50 9 1 1.20 10 1 1.20 11 6 1.50 12 1 1.20 13 8 1.40 14 6 1.50 15 1 1.20 16 1 1.20 17 6 1.50 18 1 1.20 19 6 1.50 20 8 1.40 21 7 1.50 22 1 1.20 23 6 1.50 24 1 1.20 25 1 1.20 26 1 1.20 27 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 0.585027 1.618680 1.974482 Atomic Center 2 is at 0.626840 2.227348 1.080289 Atomic Center 3 is at 1.616597 2.119139 0.650138 Atomic Center 4 is at 0.475798 3.266260 1.336302 Atomic Center 5 is at -0.418670 1.853922 0.070110 Atomic Center 6 is at -1.024016 2.709435 -0.554434 Atomic Center 7 is at -0.659057 0.546765 -0.136889 Atomic Center 8 is at -1.789217 0.142105 -0.974563 Atomic Center 9 is at -1.508778 0.133725 -2.024214 Atomic Center 10 is at -2.602018 0.843651 -0.860808 Atomic Center 11 is at -2.110410 -1.260900 -0.468428 Atomic Center 12 is at -2.599066 -1.874509 -1.216886 Atomic Center 13 is at -2.972547 -1.183290 0.669814 Atomic Center 14 is at -0.741962 -1.803247 -0.057439 Atomic Center 15 is at -0.196796 -2.140660 -0.933123 Atomic Center 16 is at -0.786137 -2.626741 0.644400 Atomic Center 17 is at -0.040506 -0.577475 0.557909 Atomic Center 18 is at -0.235194 -0.537766 1.624255 Atomic Center 19 is at 1.451891 -0.675766 0.431053 Atomic Center 20 is at 2.123295 -1.070435 1.370123 Atomic Center 21 is at 1.967848 -0.390972 -0.777957 Atomic Center 22 is at 1.376227 0.048512 -1.453856 Atomic Center 23 is at 3.394740 -0.456389 -1.027357 Atomic Center 24 is at 3.925909 0.372668 -0.571562 Atomic Center 25 is at 3.793247 -1.376616 -0.625585 Atomic Center 26 is at 3.562953 -0.434829 -2.096186 Atomic Center 27 is at -3.819394 -0.845337 0.403096 ESP Fit Center 28 is at 0.585027 1.618680 3.654482 ESP Fit Center 29 is at 1.019843 1.618680 3.597237 ESP Fit Center 30 is at 0.802435 1.995241 3.597237 ESP Fit Center 31 is at 0.367619 1.995241 3.597237 ESP Fit Center 32 is at 0.150211 1.618680 3.597237 ESP Fit Center 33 is at 0.367619 1.242118 3.597237 ESP Fit Center 34 is at 0.802435 1.242118 3.597237 ESP Fit Center 35 is at 1.425027 1.618680 3.429405 ESP Fit Center 36 is at 1.312489 2.038680 3.429405 ESP Fit Center 37 is at 1.005027 2.346141 3.429405 ESP Fit Center 38 is at 0.585027 2.458680 3.429405 ESP Fit Center 39 is at 0.165027 2.346141 3.429405 ESP Fit Center 40 is at -0.142434 2.038680 3.429405 ESP Fit Center 41 is at -0.254973 1.618680 3.429405 ESP Fit Center 42 is at -0.142434 1.198680 3.429405 ESP Fit Center 43 is at 0.165027 0.891218 3.429405 ESP Fit Center 44 is at 0.585027 0.778680 3.429405 ESP Fit Center 45 is at 1.005027 0.891218 3.429405 ESP Fit Center 46 is at 1.312489 1.198680 3.429405 ESP Fit Center 47 is at 1.772967 1.618680 3.162421 ESP Fit Center 48 is at 1.692748 2.047813 3.162421 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2.826375 ESP Fit Center 88 is at 2.111764 2.227348 2.565213 ESP Fit Center 89 is at 2.051615 2.645699 2.565213 ESP Fit Center 90 is at 1.876038 3.030158 2.565213 ESP Fit Center 91 is at -0.797934 2.645699 2.565213 ESP Fit Center 92 is at 2.372926 2.227348 2.246986 ESP Fit Center 93 is at 2.322188 2.645213 2.246986 ESP Fit Center 94 is at 2.172923 3.038794 2.246986 ESP Fit Center 95 is at 1.933804 3.385217 2.246986 ESP Fit Center 96 is at -0.919242 3.038794 2.246986 ESP Fit Center 97 is at -1.068508 2.645213 2.246986 ESP Fit Center 98 is at -1.119246 2.227348 2.246986 ESP Fit Center 99 is at -1.068508 1.809482 2.246986 ESP Fit Center 100 is at 2.322188 1.809482 2.246986 ESP Fit Center 101 is at 2.387670 3.041994 1.883924 ESP Fit Center 102 is at 2.171378 3.401475 1.883924 ESP Fit Center 103 is at -1.211746 2.846839 1.883924 ESP Fit Center 104 is at -1.301934 2.437114 1.883924 ESP Fit Center 105 is at 2.171378 1.053221 1.883924 ESP Fit Center 106 is at 2.317325 3.403960 1.489979 ESP Fit Center 107 is at 2.111764 3.712272 1.080289 ESP Fit Center 108 is at 1.618730 3.664348 -0.086409 ESP Fit Center 109 is at 1.246011 3.859966 -0.086409 ESP Fit Center 110 is at 1.243700 3.578082 -0.404635 ESP Fit Center 111 is at 0.838167 3.697157 -0.404635 ESP Fit Center 112 is at 1.146882 3.271732 -0.665797 ESP Fit Center 113 is at 2.804536 2.119139 1.838078 ESP Fit Center 114 is at 2.724317 2.548272 1.838078 ESP Fit Center 115 is at 2.494495 2.919448 1.838078 ESP Fit Center 116 is at 2.494495 1.318829 1.838078 ESP Fit Center 117 is at 2.724317 1.690006 1.838078 ESP Fit Center 118 is at 3.071520 2.119139 1.490138 ESP Fit Center 119 is at 3.006881 2.547985 1.490138 ESP Fit Center 120 is at 2.818710 2.938726 1.490138 ESP Fit Center 121 is at 2.523726 3.256643 1.490138 ESP Fit Center 122 is at 2.523726 0.981634 1.490138 ESP Fit Center 123 is at 2.818710 1.299552 1.490138 ESP Fit Center 124 is at 3.006881 1.690293 1.490138 ESP Fit Center 125 is at 3.239352 2.119139 1.084954 ESP Fit Center 126 is at 3.184058 2.539139 1.084954 ESP Fit Center 127 is at 3.021944 2.930517 1.084954 ESP Fit Center 128 is at 2.764058 3.266600 1.084954 ESP Fit Center 129 is at 2.427975 3.524486 1.084954 ESP Fit Center 130 is at 2.764058 0.971677 1.084954 ESP Fit Center 131 is at 3.021944 1.307761 1.084954 ESP Fit Center 132 is at 3.184058 1.699139 1.084954 ESP Fit Center 133 is at 3.296597 2.119139 0.650138 ESP Fit Center 134 is at 3.243817 2.536938 0.650138 ESP Fit Center 135 is at 3.088792 2.928485 0.650138 ESP Fit Center 136 is at 2.841264 3.269178 0.650138 ESP Fit Center 137 is at 2.516786 3.537610 0.650138 ESP Fit Center 138 is at 2.135745 3.716914 0.650138 ESP Fit Center 139 is at 2.841264 0.969100 0.650138 ESP Fit Center 140 is at 3.088792 1.309793 0.650138 ESP Fit Center 141 is at 3.243817 1.701340 0.650138 ESP Fit Center 142 is at 3.239352 2.119139 0.215322 ESP Fit Center 143 is at 3.184058 2.539139 0.215322 ESP Fit Center 144 is at 3.021944 2.930517 0.215322 ESP Fit Center 145 is at 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at -2.164757 1.853922 1.236807 ESP Fit Center 260 is at -2.114018 1.436056 1.236807 ESP Fit Center 261 is at -2.347444 2.063689 0.873745 ESP Fit Center 262 is at -2.347444 1.644155 0.873745 ESP Fit Center 263 is at 0.837354 3.332629 -0.733526 ESP Fit Center 264 is at 1.327416 1.853922 -1.096588 ESP Fit Center 265 is at 1.276678 2.271788 -1.096588 ESP Fit Center 266 is at 1.127412 2.665369 -1.096588 ESP Fit Center 267 is at 0.888294 3.011791 -1.096588 ESP Fit Center 268 is at 1.066254 1.853922 -1.414815 ESP Fit Center 269 is at 1.006104 2.272274 -1.414815 ESP Fit Center 270 is at 0.830527 2.656733 -1.414815 ESP Fit Center 271 is at 0.748027 1.853922 -1.675977 ESP Fit Center 272 is at 0.669243 2.275382 -1.675977 ESP Fit Center 273 is at 0.384965 1.853922 -1.870037 ESP Fit Center 274 is at 0.277298 1.452105 -1.870037 ESP Fit Center 275 is at -0.213826 1.499120 -1.989539 ESP Fit Center 276 is at -1.422618 3.399834 1.236116 ESP Fit Center 277 is at -1.714415 3.108037 1.236116 ESP Fit Center 278 is at -1.339292 3.817515 1.031240 ESP Fit Center 279 is at -1.718287 3.628798 1.031240 ESP Fit Center 280 is at -2.003517 3.315916 1.031240 ESP Fit Center 281 is at -2.156459 2.921125 1.031240 ESP Fit Center 282 is at -1.231307 4.151173 0.757062 ESP Fit Center 283 is at -1.629095 4.034372 0.757062 ESP Fit Center 284 is at -1.977863 3.810233 0.757062 ESP Fit Center 285 is at -2.249356 3.496913 0.757062 ESP Fit Center 286 is at -2.421579 3.119796 0.757062 ESP Fit Center 287 is at -2.480580 2.709435 0.757062 ESP Fit Center 288 is at -2.421579 2.299074 0.757062 ESP Fit Center 289 is at -0.499488 4.323768 0.425566 ESP Fit Center 290 is at -0.917435 4.403495 0.425566 ESP Fit Center 291 is at -1.342079 4.376779 0.425566 ESP Fit Center 292 is at -1.746738 4.245297 0.425566 ESP Fit Center 293 is at -2.105986 4.017312 0.425566 ESP Fit Center 294 is at -2.397250 3.707147 0.425566 ESP Fit Center 295 is at -2.602228 3.334293 0.425566 ESP Fit Center 296 is at -2.708041 2.922177 0.425566 ESP Fit Center 297 is at -2.708041 2.496693 0.425566 ESP Fit Center 298 is at -2.602228 2.084577 0.425566 ESP Fit Center 299 is at -0.215226 4.388905 0.051240 ESP Fit Center 300 is at -0.609221 4.526770 0.051240 ESP Fit Center 301 is at -1.024016 4.573506 0.051240 ESP Fit Center 302 is at -1.438811 4.526770 0.051240 ESP Fit Center 303 is at -1.832806 4.388905 0.051240 ESP Fit Center 304 is at -2.186245 4.166824 0.051240 ESP Fit Center 305 is at -2.481405 3.871664 0.051240 ESP Fit Center 306 is at -2.703486 3.518225 0.051240 ESP Fit Center 307 is at -2.841351 3.124230 0.051240 ESP Fit Center 308 is at -2.888087 2.709435 0.051240 ESP Fit Center 309 is at -2.841351 2.294640 0.051240 ESP Fit Center 310 is at 0.527778 3.889079 -0.349558 ESP Fit Center 311 is at 0.237910 4.195089 -0.349558 ESP Fit Center 312 is at -0.110965 4.431632 -0.349558 ESP Fit Center 313 is at -0.502533 4.587647 -0.349558 ESP Fit Center 314 is at -0.918485 4.655839 -0.349558 ESP Fit Center 315 is at -1.339372 4.633019 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at -2.871241 3.331838 -0.759309 ESP Fit Center 335 is at -2.961852 2.920187 -0.759309 ESP Fit Center 336 is at -2.961852 2.498683 -0.759309 ESP Fit Center 337 is at 0.793318 3.124230 -1.160107 ESP Fit Center 338 is at 0.655454 3.518225 -1.160107 ESP Fit Center 339 is at 0.433373 3.871664 -1.160107 ESP Fit Center 340 is at 0.138213 4.166824 -1.160107 ESP Fit Center 341 is at -0.215226 4.388905 -1.160107 ESP Fit Center 342 is at -0.609221 4.526770 -1.160107 ESP Fit Center 343 is at -1.024016 4.573506 -1.160107 ESP Fit Center 344 is at -1.438811 4.526770 -1.160107 ESP Fit Center 345 is at -1.832806 4.388905 -1.160107 ESP Fit Center 346 is at -2.186245 4.166824 -1.160107 ESP Fit Center 347 is at -2.481405 3.871664 -1.160107 ESP Fit Center 348 is at -2.703486 3.518225 -1.160107 ESP Fit Center 349 is at -2.841351 3.124230 -1.160107 ESP Fit Center 350 is at -2.888087 2.709435 -1.160107 ESP Fit Center 351 is at 0.673394 2.709435 -1.534434 ESP Fit Center 352 is at 0.620066 3.131564 -1.534434 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ESP Fit Center 758 is at 0.223204 -3.708122 -1.367939 ESP Fit Center 759 is at 0.614581 -3.546008 -1.367939 ESP Fit Center 760 is at 0.950665 -3.288122 -1.367939 ESP Fit Center 761 is at 1.208551 -2.952038 -1.367939 ESP Fit Center 762 is at 1.370665 -2.560660 -1.367939 ESP Fit Center 763 is at 1.258126 -2.140660 -1.773123 ESP Fit Center 764 is at -1.263330 -3.130259 -1.773123 ESP Fit Center 765 is at -0.924258 -3.400660 -1.773123 ESP Fit Center 766 is at -0.520547 -3.559105 -1.773123 ESP Fit Center 767 is at -0.088070 -3.591515 -1.773123 ESP Fit Center 768 is at 0.334746 -3.495010 -1.773123 ESP Fit Center 769 is at 0.710333 -3.278165 -1.773123 ESP Fit Center 770 is at 1.005317 -2.960248 -1.773123 ESP Fit Center 771 is at 1.193488 -2.569506 -1.773123 ESP Fit Center 772 is at 0.991143 -2.140660 -2.121062 ESP Fit Center 773 is at 0.910924 -1.711527 -2.121062 ESP Fit Center 774 is at -0.087187 -0.957789 -2.121062 ESP Fit Center 775 is at -1.206803 -2.766030 -2.121062 ESP Fit Center 776 is 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Fit Center 813 is at -1.513599 -3.046741 2.099323 ESP Fit Center 814 is at -1.206137 -3.354203 2.099323 ESP Fit Center 815 is at -0.786137 -3.466741 2.099323 ESP Fit Center 816 is at -0.366137 -3.354203 2.099323 ESP Fit Center 817 is at -0.058676 -3.046741 2.099323 ESP Fit Center 818 is at 0.401802 -2.626741 1.832340 ESP Fit Center 819 is at -1.953850 -2.408458 1.832340 ESP Fit Center 820 is at -1.953850 -2.845024 1.832340 ESP Fit Center 821 is at -1.796144 -3.252111 1.832340 ESP Fit Center 822 is at -1.502031 -3.574737 1.832340 ESP Fit Center 823 is at -1.111232 -3.769332 1.832340 ESP Fit Center 824 is at -0.676528 -3.809613 1.832340 ESP Fit Center 825 is at -0.256627 -3.690141 1.832340 ESP Fit Center 826 is at 0.091761 -3.427051 1.832340 ESP Fit Center 827 is at 0.321583 -3.055874 1.832340 ESP Fit Center 828 is at 0.668785 -2.626741 1.484400 ESP Fit Center 829 is at -2.224810 -2.843586 1.484400 ESP Fit Center 830 is at -2.096977 -3.258008 1.484400 ESP Fit Center 831 is at -1.852671 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850 is at 0.781324 -3.046741 1.079216 ESP Fit Center 851 is at -2.348162 -3.245190 0.644400 ESP Fit Center 852 is at -2.145286 -3.614220 0.644400 ESP Fit Center 853 is at -1.857010 -3.921203 0.644400 ESP Fit Center 854 is at -1.501446 -4.146851 0.644400 ESP Fit Center 855 is at -1.100938 -4.276984 0.644400 ESP Fit Center 856 is at -0.680649 -4.303426 0.644400 ESP Fit Center 857 is at -0.266989 -4.224516 0.644400 ESP Fit Center 858 is at 0.114052 -4.045212 0.644400 ESP Fit Center 859 is at 0.438530 -3.776780 0.644400 ESP Fit Center 860 is at 0.686058 -3.436087 0.644400 ESP Fit Center 861 is at 0.841082 -3.044540 0.644400 ESP Fit Center 862 is at -2.191485 -3.438119 0.209584 ESP Fit Center 863 is at -1.933599 -3.774203 0.209584 ESP Fit Center 864 is at -1.597515 -4.032089 0.209584 ESP Fit Center 865 is at -1.206137 -4.194203 0.209584 ESP Fit Center 866 is at -0.786137 -4.249497 0.209584 ESP Fit Center 867 is at -0.366137 -4.194203 0.209584 ESP Fit Center 868 is at 0.025240 -4.032089 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Fit Center 906 is at 0.294317 -1.601165 2.812194 ESP Fit Center 907 is at 0.642704 -1.338075 2.812194 ESP Fit Center 908 is at -0.962655 0.722234 2.464255 ESP Fit Center 909 is at -1.301727 0.451833 2.464255 ESP Fit Center 910 is at -1.546034 0.093502 2.464255 ESP Fit Center 911 is at -1.673866 -0.320921 2.464255 ESP Fit Center 912 is at -1.673866 -0.754611 2.464255 ESP Fit Center 913 is at -1.546034 -1.169033 2.464255 ESP Fit Center 914 is at -1.301727 -1.527364 2.464255 ESP Fit Center 915 is at -0.962655 -1.797766 2.464255 ESP Fit Center 916 is at -0.558944 -1.956210 2.464255 ESP Fit Center 917 is at -0.126467 -1.988620 2.464255 ESP Fit Center 918 is at 0.296349 -1.892115 2.464255 ESP Fit Center 919 is at -1.046571 0.867582 2.059071 ESP Fit Center 920 is at -1.382655 0.609696 2.059071 ESP Fit Center 921 is at -1.640541 0.273612 2.059071 ESP Fit Center 922 is at -1.802655 -0.117766 2.059071 ESP Fit Center 923 is at -1.382655 -1.685227 2.059071 ESP Fit Center 924 is at 0.184806 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is at 0.990852 -1.282126 2.955796 ESP Fit Center 963 is at 1.143795 -1.676916 2.955796 ESP Fit Center 964 is at 1.429025 -1.989798 2.955796 ESP Fit Center 965 is at 1.808020 -2.178515 2.955796 ESP Fit Center 966 is at 2.229594 -2.217580 2.955796 ESP Fit Center 967 is at 2.636812 -2.101716 2.955796 ESP Fit Center 968 is at 2.974677 -1.846573 2.955796 ESP Fit Center 969 is at 3.197559 -1.486607 2.955796 ESP Fit Center 970 is at 3.579859 -1.070435 2.681619 ESP Fit Center 971 is at 3.520858 -0.660074 2.681619 ESP Fit Center 972 is at 3.348635 -0.282958 2.681619 ESP Fit Center 973 is at 3.077142 0.030362 2.681619 ESP Fit Center 974 is at 2.728374 0.254502 2.681619 ESP Fit Center 975 is at 2.330586 0.371303 2.681619 ESP Fit Center 976 is at 1.916005 0.371303 2.681619 ESP Fit Center 977 is at 1.518217 0.254502 2.681619 ESP Fit Center 978 is at 1.169449 0.030362 2.681619 ESP Fit Center 979 is at 0.725733 -1.480797 2.681619 ESP Fit Center 980 is at 0.897956 -1.857913 2.681619 ESP Fit Center 981 is at 1.169449 -2.171233 2.681619 ESP Fit Center 982 is at 1.518217 -2.395373 2.681619 ESP Fit Center 983 is at 1.916005 -2.512174 2.681619 ESP Fit Center 984 is at 2.330586 -2.512174 2.681619 ESP Fit Center 985 is at 2.728374 -2.395373 2.681619 ESP Fit Center 986 is at 3.077142 -2.171233 2.681619 ESP Fit Center 987 is at 3.348635 -1.857913 2.681619 ESP Fit Center 988 is at 3.520858 -1.480797 2.681619 ESP Fit Center 989 is at 3.820705 -1.070435 2.350123 ESP Fit Center 990 is at 3.767378 -0.648307 2.350123 ESP Fit Center 991 is at 3.610747 -0.252702 2.350123 ESP Fit Center 992 is at 3.360654 0.091522 2.350123 ESP Fit Center 993 is at 3.032813 0.362735 2.350123 ESP Fit Center 994 is at 2.647824 0.543897 2.350123 ESP Fit Center 995 is at 2.229877 0.623625 2.350123 ESP Fit Center 996 is at 0.750062 -2.068148 2.350123 ESP Fit Center 997 is at 1.041326 -2.378312 2.350123 ESP Fit Center 998 is at 1.400574 -2.606298 2.350123 ESP Fit Center 999 is at 1.805233 -2.737779 2.350123 ESP Fit Center 1000 is at 2.229877 -2.764496 2.350123 ESP Fit Center 1001 is at 2.647824 -2.684768 2.350123 ESP Fit Center 1002 is at 3.032813 -2.503606 2.350123 ESP Fit Center 1003 is at 3.360654 -2.232392 2.350123 ESP Fit Center 1004 is at 3.610747 -1.888169 2.350123 ESP Fit Center 1005 is at 3.767378 -1.492564 2.350123 ESP Fit Center 1006 is at 3.987366 -1.070435 1.975796 ESP Fit Center 1007 is at 3.940630 -0.655641 1.975796 ESP Fit Center 1008 is at 3.802765 -0.261645 1.975796 ESP Fit Center 1009 is at 3.580685 0.091794 1.975796 ESP Fit Center 1010 is at 3.285525 0.386954 1.975796 ESP Fit Center 1011 is at 2.932085 0.609034 1.975796 ESP Fit Center 1012 is at 2.538090 0.746899 1.975796 ESP Fit Center 1013 is at 2.123295 0.793635 1.975796 ESP Fit Center 1014 is at 0.665906 -2.232665 1.975796 ESP Fit Center 1015 is at 0.961066 -2.527825 1.975796 ESP Fit Center 1016 is at 1.314505 -2.749905 1.975796 ESP Fit Center 1017 is at 1.708501 -2.887770 1.975796 ESP Fit Center 1018 is at 2.123295 -2.934506 1.975796 ESP Fit Center 1019 is at 2.538090 -2.887770 1.975796 ESP Fit Center 1020 is at 2.932085 -2.749905 1.975796 ESP Fit Center 1021 is at 3.285525 -2.527825 1.975796 ESP Fit Center 1022 is at 3.580685 -2.232665 1.975796 ESP Fit Center 1023 is at 3.802765 -1.879225 1.975796 ESP Fit Center 1024 is at 3.940630 -1.485230 1.975796 ESP Fit Center 1025 is at 4.072558 -1.070435 1.574998 ESP Fit Center 1026 is at 4.026986 -0.651402 1.574998 ESP Fit Center 1027 is at 3.892399 -0.251961 1.574998 ESP Fit Center 1028 is at 3.675090 0.109208 1.574998 ESP Fit Center 1029 is at 3.385222 0.415219 1.574998 ESP Fit Center 1030 is at 3.036347 0.651762 1.574998 ESP Fit Center 1031 is at 2.644779 0.807777 1.574998 ESP Fit Center 1032 is at 0.708139 -2.410942 1.574998 ESP Fit Center 1033 is at 1.029394 -2.683819 1.574998 ESP Fit Center 1034 is at 1.401799 -2.881255 1.574998 ESP Fit Center 1035 is at 1.807940 -2.994020 1.574998 ESP Fit Center 1036 is at 2.228826 -3.016840 1.574998 ESP Fit Center 1037 is at 2.644779 -2.948648 1.574998 ESP Fit Center 1038 is at 3.036347 -2.792633 1.574998 ESP Fit Center 1039 is at 3.385222 -2.556090 1.574998 ESP Fit Center 1040 is at 3.675090 -2.250079 1.574998 ESP Fit Center 1041 is at 3.892399 -1.888910 1.574998 ESP Fit Center 1042 is at 4.026986 -1.489469 1.574998 ESP Fit Center 1043 is at 4.072558 -1.070435 1.165247 ESP Fit Center 1044 is at 4.026986 -0.651402 1.165247 ESP Fit Center 1045 is at 3.892399 -0.251961 1.165247 ESP Fit Center 1046 is at 3.675090 0.109208 1.165247 ESP Fit Center 1047 is at 3.385222 0.415219 1.165247 ESP Fit Center 1048 is at 3.036347 0.651762 1.165247 ESP Fit Center 1049 is at 1.029394 -2.683819 1.165247 ESP Fit Center 1050 is at 1.401799 -2.881255 1.165247 ESP Fit Center 1051 is at 1.807940 -2.994020 1.165247 ESP Fit Center 1052 is at 2.228826 -3.016840 1.165247 ESP Fit Center 1053 is at 2.644779 -2.948648 1.165247 ESP Fit Center 1054 is at 3.036347 -2.792633 1.165247 ESP Fit Center 1055 is at 3.385222 -2.556090 1.165247 ESP Fit Center 1056 is at 3.675090 -2.250079 1.165247 ESP Fit Center 1057 is at 3.892399 -1.888910 1.165247 ESP Fit Center 1058 is at 4.026986 -1.489469 1.165247 ESP Fit Center 1059 is at 1.314505 -2.749905 0.764449 ESP Fit Center 1060 is at 1.708501 -2.887770 0.764449 ESP Fit Center 1061 is at 2.123295 -2.934506 0.764449 ESP Fit Center 1062 is at 2.538090 -2.887770 0.764449 ESP Fit Center 1063 is at 2.932085 -2.749905 0.764449 ESP Fit Center 1064 is at 3.285525 -2.527825 0.764449 ESP Fit Center 1065 is at 2.229877 -2.764496 0.390123 ESP Fit Center 1066 is at 2.647824 -2.684768 0.390123 ESP Fit Center 1067 is at 3.032813 -2.503606 0.390123 ESP Fit Center 1068 is at 1.558158 -2.450621 -0.777957 ESP Fit Center 1069 is at 1.967848 -2.490972 -0.777957 ESP Fit Center 1070 is at 2.377537 -2.450621 -0.777957 ESP Fit Center 1071 is at 2.683175 1.540469 -1.187647 ESP Fit Center 1072 is at 2.279736 1.644926 -1.187647 ESP Fit Center 1073 is at 1.863528 1.666034 -1.187647 ESP Fit Center 1074 is at 1.451591 -2.384871 -1.187647 ESP Fit Center 1075 is at 1.863528 -2.447977 -1.187647 ESP Fit Center 1076 is at 2.279736 -2.426869 -1.187647 ESP Fit Center 1077 is at 2.486892 1.478457 -1.581593 ESP Fit Center 1078 is at 1.653967 -2.305560 -1.581593 ESP Fit Center 1079 is at 2.072885 -2.328273 -1.581593 ESP Fit Center 1080 is at 1.348677 -2.023591 -1.944655 ESP Fit Center 1081 is at 1.757380 -2.124327 -1.944655 ESP Fit Center 1082 is at 2.178315 -2.124327 -1.944655 ESP Fit Center 1083 is at 0.995429 -1.513202 -2.262882 ESP Fit Center 1084 is at 1.350988 -1.741706 -2.262882 ESP Fit Center 1085 is at 1.756521 -1.860781 -2.262882 ESP Fit Center 1086 is at 2.179174 -1.860781 -2.262882 ESP Fit Center 1087 is at 1.264755 -1.322016 -2.524044 ESP Fit Center 1088 is at 1.648566 -1.513131 -2.524044 ESP Fit Center 1089 is at 2.075497 -1.552692 -2.524044 ESP Fit Center 1090 is at 1.566030 -1.086940 -2.718104 ESP Fit Center 1091 is at 1.967848 -1.194607 -2.718104 ESP Fit Center 1092 is at 1.376227 1.671267 -1.019040 ESP Fit Center 1093 is at 1.895375 1.646287 -1.453856 ESP Fit Center 1094 is at 1.481715 1.725197 -1.453856 ESP Fit Center 1095 is at 1.061426 1.698754 -1.453856 ESP Fit Center 1096 is at 2.187604 1.453859 -1.888672 ESP Fit Center 1097 is at 1.796227 1.615973 -1.888672 ESP Fit Center 1098 is at 1.376227 1.671267 -1.888672 ESP Fit Center 1099 is at 0.956227 1.615973 -1.888672 ESP Fit Center 1100 is at 0.564849 1.453859 -1.888672 ESP Fit Center 1101 is at -0.029121 -0.762866 -1.888672 ESP Fit Center 1102 is at 2.283356 1.186016 -2.293856 ESP Fit Center 1103 is at 1.907770 1.402861 -2.293856 ESP Fit Center 1104 is at 1.484953 1.499366 -2.293856 ESP Fit Center 1105 is at 1.052476 1.466957 -2.293856 ESP Fit Center 1106 is at 0.648765 1.308512 -2.293856 ESP Fit Center 1107 is at 0.309693 1.038111 -2.293856 ESP Fit Center 1108 is at 0.065387 0.679779 -2.293856 ESP Fit Center 1109 is at 0.065387 -0.582755 -2.293856 ESP Fit Center 1110 is at 0.309693 -0.941087 -2.293856 ESP Fit Center 1111 is at 0.648765 -1.211488 -2.293856 ESP Fit Center 1112 is at 2.254124 0.848821 -2.641795 ESP Fit Center 1113 is at 1.905737 1.111912 -2.641795 ESP Fit Center 1114 is at 1.485836 1.231384 -2.641795 ESP Fit Center 1115 is at 1.051132 1.191102 -2.641795 ESP Fit Center 1116 is at 0.660333 0.996508 -2.641795 ESP Fit Center 1117 is at 0.366220 0.673881 -2.641795 ESP Fit Center 1118 is at 0.208514 0.266795 -2.641795 ESP Fit Center 1119 is at 0.208514 -0.169771 -2.641795 ESP Fit Center 1120 is at 0.366220 -0.576858 -2.641795 ESP Fit Center 1121 is at 0.660333 -0.899484 -2.641795 ESP Fit Center 1122 is at 1.051132 -1.094079 -2.641795 ESP Fit Center 1123 is at 2.103688 0.468512 -2.908779 ESP Fit Center 1124 is at 1.796227 0.775973 -2.908779 ESP Fit Center 1125 is at 1.376227 0.888512 -2.908779 ESP Fit Center 1126 is at 0.956227 0.775973 -2.908779 ESP Fit Center 1127 is at 0.648765 0.468512 -2.908779 ESP Fit Center 1128 is at 0.536227 0.048512 -2.908779 ESP Fit Center 1129 is at 0.648765 -0.371488 -2.908779 ESP Fit Center 1130 is at 0.956227 -0.678950 -2.908779 ESP Fit Center 1131 is at 1.376227 -0.791488 -2.908779 ESP Fit Center 1132 is at 1.796227 -0.678950 -2.908779 ESP Fit Center 1133 is at 1.811043 0.048512 -3.076611 ESP Fit Center 1134 is at 1.593635 0.425074 -3.076611 ESP Fit Center 1135 is at 1.158819 0.425074 -3.076611 ESP Fit Center 1136 is at 0.941411 0.048512 -3.076611 ESP Fit Center 1137 is at 1.158819 -0.328050 -3.076611 ESP Fit Center 1138 is at 1.593635 -0.328050 -3.076611 ESP Fit Center 1139 is at 1.376227 0.048512 -3.133856 ESP Fit Center 1140 is at 4.198375 -0.456389 0.912790 ESP Fit Center 1141 is at 5.454389 -0.456389 -0.617667 ESP Fit Center 1142 is at 5.412227 -0.870993 -0.617667 ESP Fit Center 1143 is at 5.494740 -0.456389 -1.027357 ESP Fit Center 1144 is at 5.454389 -0.866078 -1.027357 ESP Fit Center 1145 is at 5.454389 -0.456389 -1.437046 ESP Fit Center 1146 is at 5.412227 -0.041784 -1.437046 ESP Fit Center 1147 is at 2.878483 1.537511 -1.437046 ESP Fit Center 1148 is at 5.287470 -1.268623 -1.437046 ESP Fit Center 1149 is at 5.412227 -0.870993 -1.437046 ESP Fit Center 1150 is at 5.334887 -0.456389 -1.830992 ESP Fit Center 1151 is at 5.289527 -0.039314 -1.830992 ESP Fit Center 1152 is at 5.155569 0.358258 -1.830992 ESP Fit Center 1153 is at 3.499777 1.480913 -1.830992 ESP Fit Center 1154 is at 3.080859 1.458200 -1.830992 ESP Fit Center 1155 is at 2.676617 1.345963 -1.830992 ESP Fit Center 1156 is at 2.676617 -2.258740 -1.830992 ESP Fit Center 1157 is at 3.080859 -2.370977 -1.830992 ESP Fit Center 1158 is at 4.939277 -1.630516 -1.830992 ESP Fit Center 1159 is at 5.155569 -1.271035 -1.830992 ESP Fit Center 1160 is at 5.289527 -0.873463 -1.830992 ESP Fit Center 1161 is at 3.605207 1.276967 -2.194054 ESP Fit Center 1162 is at 3.184272 1.276967 -2.194054 ESP Fit Center 1163 is at 2.775569 1.176230 -2.194054 ESP Fit Center 1164 is at 2.402849 -1.893389 -2.194054 ESP Fit Center 1165 is at 2.775569 -2.089008 -2.194054 ESP Fit Center 1166 is at 3.184272 -2.189744 -2.194054 ESP Fit Center 1167 is at 3.605207 -2.189744 -2.194054 ESP Fit Center 1168 is at 4.013910 -2.089008 -2.194054 ESP Fit Center 1169 is at 3.925909 0.372668 1.108438 ESP Fit Center 1170 is at 4.360725 0.372668 1.051193 ESP Fit Center 1171 is at 4.143317 0.749230 1.051193 ESP Fit Center 1172 is at 3.708501 0.749230 1.051193 ESP Fit Center 1173 is at 3.491093 0.372668 1.051193 ESP Fit Center 1174 is at 4.143317 -0.003893 1.051193 ESP Fit Center 1175 is at 4.765909 0.372668 0.883360 ESP Fit Center 1176 is at 4.653370 0.792668 0.883360 ESP Fit Center 1177 is at 4.345909 1.100130 0.883360 ESP Fit Center 1178 is at 3.925909 1.212668 0.883360 ESP Fit Center 1179 is at 3.505909 1.100130 0.883360 ESP Fit Center 1180 is at 3.198447 0.792668 0.883360 ESP Fit Center 1181 is at 4.345909 -0.354793 0.883360 ESP Fit Center 1182 is at 4.653370 -0.047332 0.883360 ESP Fit Center 1183 is at 5.113848 0.372668 0.616377 ESP Fit Center 1184 is at 5.033629 0.801802 0.616377 ESP Fit Center 1185 is at 4.803806 1.172978 0.616377 ESP Fit Center 1186 is at 4.455419 1.436068 0.616377 ESP Fit Center 1187 is at 4.035518 1.555540 0.616377 ESP Fit Center 1188 is at 3.600814 1.515259 0.616377 ESP Fit Center 1189 is at 3.210015 1.320665 0.616377 ESP Fit Center 1190 is at 2.915902 0.998038 0.616377 ESP Fit Center 1191 is at 4.803806 -0.427641 0.616377 ESP Fit Center 1192 is at 5.033629 -0.056465 0.616377 ESP Fit Center 1193 is at 5.380831 0.372668 0.268438 ESP Fit Center 1194 is at 5.316193 0.801514 0.268438 ESP Fit Center 1195 is at 5.128022 1.192256 0.268438 ESP Fit Center 1196 is at 4.833038 1.510173 0.268438 ESP Fit Center 1197 is at 4.457452 1.727018 0.268438 ESP Fit Center 1198 is at 4.034635 1.823523 0.268438 ESP Fit Center 1199 is at 3.602158 1.791113 0.268438 ESP Fit Center 1200 is at 3.198447 1.632668 0.268438 ESP Fit Center 1201 is at 5.128022 -0.446919 0.268438 ESP Fit Center 1202 is at 5.316193 -0.056177 0.268438 ESP Fit Center 1203 is at 5.548664 0.372668 -0.136746 ESP Fit Center 1204 is at 5.493370 0.792668 -0.136746 ESP Fit Center 1205 is at 5.331256 1.184046 -0.136746 ESP Fit Center 1206 is at 5.073370 1.520130 -0.136746 ESP Fit Center 1207 is at 4.737286 1.778016 -0.136746 ESP Fit Center 1208 is at 4.345909 1.940130 -0.136746 ESP Fit Center 1209 is at 3.925909 1.995424 -0.136746 ESP Fit Center 1210 is at 3.505909 1.940130 -0.136746 ESP Fit Center 1211 is at 3.114531 1.778016 -0.136746 ESP Fit Center 1212 is at 5.331256 -0.438709 -0.136746 ESP Fit Center 1213 is at 5.493370 -0.047332 -0.136746 ESP Fit Center 1214 is at 5.605909 0.372668 -0.571562 ESP Fit Center 1215 is at 5.553128 0.790468 -0.571562 ESP Fit Center 1216 is at 5.398104 1.182015 -0.571562 ESP Fit Center 1217 is at 5.150576 1.522708 -0.571562 ESP Fit Center 1218 is at 4.826098 1.791139 -0.571562 ESP Fit Center 1219 is at 4.445057 1.970443 -0.571562 ESP Fit Center 1220 is at 4.031397 2.049353 -0.571562 ESP Fit Center 1221 is at 3.611108 2.022911 -0.571562 ESP Fit Center 1222 is at 3.210599 1.892778 -0.571562 ESP Fit Center 1223 is at 2.855036 1.667131 -0.571562 ESP Fit Center 1224 is at 5.553128 -0.045131 -0.571562 ESP Fit Center 1225 is at 5.548664 0.372668 -1.006378 ESP Fit Center 1226 is at 5.493370 0.792668 -1.006378 ESP Fit Center 1227 is at 5.331256 1.184046 -1.006378 ESP Fit Center 1228 is at 5.073370 1.520130 -1.006378 ESP Fit Center 1229 is at 4.737286 1.778016 -1.006378 ESP Fit Center 1230 is at 4.345909 1.940130 -1.006378 ESP Fit Center 1231 is at 3.925909 1.995424 -1.006378 ESP Fit Center 1232 is at 3.505909 1.940130 -1.006378 ESP Fit Center 1233 is at 3.114531 1.778016 -1.006378 ESP Fit Center 1234 is at 5.493370 -0.047332 -1.006378 ESP Fit Center 1235 is at 5.380831 0.372668 -1.411562 ESP Fit Center 1236 is at 5.316193 0.801514 -1.411562 ESP Fit Center 1237 is at 5.128022 1.192256 -1.411562 ESP Fit Center 1238 is at 4.833038 1.510173 -1.411562 ESP Fit Center 1239 is at 4.457452 1.727018 -1.411562 ESP Fit Center 1240 is at 4.034635 1.823523 -1.411562 ESP Fit Center 1241 is at 3.602158 1.791113 -1.411562 ESP Fit Center 1242 is at 3.198447 1.632668 -1.411562 ESP Fit Center 1243 is at 5.033629 0.801802 -1.759502 ESP Fit Center 1244 is at 4.803806 1.172978 -1.759502 ESP Fit Center 1245 is at 4.455419 1.436068 -1.759502 ESP Fit Center 1246 is at 4.035518 1.555540 -1.759502 ESP Fit Center 1247 is at 3.600814 1.515259 -1.759502 ESP Fit Center 1248 is at 4.228063 -1.376616 0.997170 ESP Fit Center 1249 is at 4.010655 -1.753178 0.997170 ESP Fit Center 1250 is at 4.633247 -1.376616 0.829338 ESP Fit Center 1251 is at 4.520709 -0.956616 0.829338 ESP Fit Center 1252 is at 3.793247 -2.216616 0.829338 ESP Fit Center 1253 is at 4.213247 -2.104078 0.829338 ESP Fit Center 1254 is at 4.520709 -1.796616 0.829338 ESP Fit Center 1255 is at 4.981187 -1.376616 0.562355 ESP Fit Center 1256 is at 4.900968 -0.947483 0.562355 ESP Fit Center 1257 is at 3.468152 -2.519207 0.562355 ESP Fit Center 1258 is at 3.902857 -2.559488 0.562355 ESP Fit Center 1259 is at 4.322757 -2.440016 0.562355 ESP Fit Center 1260 is at 4.671145 -2.176926 0.562355 ESP Fit Center 1261 is at 4.900968 -1.805750 0.562355 ESP Fit Center 1262 is at 5.248170 -1.376616 0.214415 ESP Fit Center 1263 is at 5.183532 -0.947770 0.214415 ESP Fit Center 1264 is at 3.065786 -2.636616 0.214415 ESP Fit Center 1265 is at 3.469497 -2.795061 0.214415 ESP Fit Center 1266 is at 3.901974 -2.827471 0.214415 ESP Fit Center 1267 is at 4.324790 -2.730966 0.214415 ESP Fit Center 1268 is at 4.700377 -2.514121 0.214415 ESP Fit Center 1269 is at 4.995361 -2.196203 0.214415 ESP Fit Center 1270 is at 5.183532 -1.805462 0.214415 ESP Fit Center 1271 is at 5.416003 -1.376616 -0.190769 ESP Fit Center 1272 is at 5.360709 -0.956616 -0.190769 ESP Fit Center 1273 is at 2.645786 -2.524078 -0.190769 ESP Fit Center 1274 is at 2.981870 -2.781964 -0.190769 ESP Fit Center 1275 is at 3.373247 -2.944078 -0.190769 ESP Fit Center 1276 is at 3.793247 -2.999372 -0.190769 ESP Fit Center 1277 is at 4.213247 -2.944078 -0.190769 ESP Fit Center 1278 is at 4.604625 -2.781964 -0.190769 ESP Fit Center 1279 is at 4.940709 -2.524078 -0.190769 ESP Fit Center 1280 is at 5.198595 -2.187994 -0.190769 ESP Fit Center 1281 is at 5.360709 -1.796616 -0.190769 ESP Fit Center 1282 is at 5.473247 -1.376616 -0.625585 ESP Fit Center 1283 is at 5.420467 -0.958817 -0.625585 ESP Fit Center 1284 is at 2.722375 -2.671079 -0.625585 ESP Fit Center 1285 is at 3.077938 -2.896726 -0.625585 ESP Fit Center 1286 is at 3.478447 -3.026859 -0.625585 ESP Fit Center 1287 is at 3.898735 -3.053301 -0.625585 ESP Fit Center 1288 is at 4.312396 -2.974391 -0.625585 ESP Fit Center 1289 is at 4.693436 -2.795087 -0.625585 ESP Fit Center 1290 is at 5.017915 -2.526655 -0.625585 ESP Fit Center 1291 is at 5.265443 -2.185963