Gaussian 09 12-Oct-2022 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 74 74 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) Stability # upbe1pbe/6-311G(d) nosymm scf=tight stable=opt guess=read 556.4841999999996 0 3 AuxInfo=1/0/N:16,25,34,43,14,15,23,24,32,33,41,42,12,13,21,22,30,31,39,40,63,61,69,47,67,49,5,2,11,20,29,38,66,51,65,52,72,4,71,3,6,1,9,10,73,74/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.2,46.2/rA:74C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3HC3HC3C3HHHHHHHHC3HC3HC3C3C3HC3HC3C3N2N2/rB:s1;;s2s3;;s5;s2;s5;s6;s1;s9;s11;s11;s12;s13;s14s15;s14;s15;s16;s9;s20;s20;s21;s22;s23s24;s23;s24;s25;s10;s29;s29;s30;s31;s32s33;s32;s33;s34;s10;s38;s38;s39;s40;s41s42;s41;s42;s43;s4;s47;s3;s49;s47;s49s51;s12;s22;s21;s40;s30;s31;s39;s13;s51;s61;s52;s63;s61;s63s65;s65;s67;s66;s69;s67;s5s69s71;s6s71;s1s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2664371.1.iqtc04.q/Gau-11942.inp" -scrdir="/scratch/2664371.1.iqtc04.q/" nproc=12 Chk=/home/g2ribas/RAUL/ANTIAROMATIC_COUPLERS/AZAANTHRACENE/dpm-azaanthracene-cf mem=8000MB # upbe1pbe/6-311G(d) nosymm scf=tight stable=opt guess=read 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,74=-13,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 dpm-anthracene Symmetry turned off by external request. Stoichiometry C44H28N2(3) Framework group C1[X(C44H28N2)] Deg. of freedom 216 Full point group C1 NOp 1 74 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556.4841999999996 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24.18002 24.19573 24.20265 24.25649 24.25652 24.25817 24.25855 24.26156 24.26160 35.78783 35.78935 -0.0001 -0.0005 0.0561 0.0561 -189.7170 -233.1217 -263.7004 -21.0032 0.6606 0.1099 39.1294 -4.2753 -34.8541 -21.0032 0.6606 0.1099 -4634.0120 -0.0122 -6.9674 -1899.2449 -342.7898 14.5863 -2145.5876 1.1489 7.3610 89.3287 -139350.4857 -6247.9167 -1099.7717 -4991.4315 117.0756 40.0933 -17.2285 -242.5295 -18.9728 -26854.6738 -30075.4470 -1231.9150 1452.1192 9.9653 -71.4502 18 -1801.21336003 2.1451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C H H C C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C H C H C C H H H H H H H H C H C H C C C H C H C C N N 13 13 13 13 13 13 1 1 13 13 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 1 13 1 13 13 1 1 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -0.005170 0.002987 -0.001239 0.002411 0.002829 -0.005257 -0.005668 -0.005672 -0.001375 -0.002519 0.015931 -0.029762 -0.024705 0.012767 0.011705 -0.019055 0.002040 0.000737 0.003969 -0.017992 0.028814 0.019538 -0.012604 -0.012322 0.020537 -0.001342 -0.000931 -0.002174 -0.017601 0.019106 0.028477 -0.012073 -0.012358 0.019992 -0.000925 -0.001339 -0.002190 0.015837 -0.024396 -0.029597 0.011630 0.012687 -0.018858 0.000749 0.002046 0.004017 0.000714 0.000673 -0.000939 0.000810 -0.000075 -0.000293 0.001425 0.000109 0.000054 0.001432 0.000148 0.000089 -0.002232 -0.002216 0.000353 0.000719 0.000305 0.000719 -0.000307 -0.000068 -0.000887 0.000809 0.000683 0.000672 -0.001282 0.002415 -0.005396 -0.005517 0.001521 -0.006057 0.000904 0.003429 0.003839 0.000254 -0.000308 0.000211 -0.001160 -0.003681 -0.022577 0.035243 0.043229 -0.017176 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0.436 0.628 -0.994 0.408 0.587 24 C 13 0.556 0.2218 0.801 -0.5494 0.8212 0.154 0.6237 0.5257 -0.5785 -0.0238 -0.0201 0.0439 -3.189 -2.7 5.889 -1.138 -0.964 2.101 -1.064 -0.901 1.964 25 C 13 0.6137 0.6506 -0.4474 0.3848 0.2484 0.889 -0.6894 0.7177 0.0979 -0.001 -7.0E-4 0.0018 -0.541 -0.393 0.934 -0.193 -0.14 0.333 -0.18 -0.131 0.312 26 H 1 -0.4586 -0.5502 0.6979 0.7285 0.2169 0.6498 -0.5089 0.8064 0.3013 -0.001 -5.0E-4 0.0015 -0.54 -0.244 0.784 -0.193 -0.087 0.28 -0.18 -0.081 0.262 27 H 1 0.5318 0.1671 0.8302 0.6319 0.5744 -0.5204 -0.5639 0.8013 0.1998 -0.0033 -5.0E-4 0.0038 -1.747 -0.264 2.012 -0.623 -0.094 0.718 -0.583 -0.088 0.671 28 H 1 0.5904 0.5529 0.588 -0.5019 -0.319 0.8039 -0.6321 0.7698 -0.0892 -0.0337 0.0151 0.0186 -4.517 2.026 2.491 -1.612 0.723 0.889 -1.507 0.676 0.831 29 C 13 -0.1051 -0.5922 0.7989 -0.5186 0.7181 0.4641 0.8486 0.3655 0.3826 -0.0251 -0.0189 0.044 -3.366 -2.534 5.9 -1.201 -0.904 2.105 -1.123 -0.845 1.968 30 C 13 -0.6676 0.2653 0.6957 0.4171 -0.6408 0.6445 0.6168 0.7204 0.3172 -0.0245 -0.0186 0.0431 -3.291 -2.496 5.787 -1.174 -0.891 2.065 -1.098 -0.833 1.93 31 C 13 0.6301 0.5222 0.5747 -0.56 -0.2071 0.8022 -0.5379 0.8273 -0.162 -0.0222 0.0091 0.0131 -2.977 1.22 1.757 -1.062 0.435 0.627 -0.993 0.407 0.586 32 C 13 0.6278 0.5287 0.5713 -0.5435 -0.2277 0.8079 -0.5572 0.8177 -0.1444 -0.0221 0.0087 0.0134 -2.964 1.167 1.797 -1.058 0.416 0.641 -0.989 0.389 0.6 33 C 13 -0.5635 -0.2319 0.7929 -0.5476 0.8235 -0.1483 0.6186 0.5178 0.591 -0.0237 -0.0201 0.0438 -3.184 -2.696 5.88 -1.136 -0.962 2.098 -1.062 -0.899 1.961 34 C 13 0.4525 0.5408 0.7091 0.7342 0.2254 -0.6404 -0.5062 0.8104 -0.295 -0.001 -5.0E-4 0.0015 -0.54 -0.243 0.783 -0.193 -0.087 0.28 -0.18 -0.081 0.261 35 H 1 0.6097 0.6443 0.4617 -0.3937 -0.2593 0.8819 -0.6879 0.7195 -0.0955 -0.001 -7.0E-4 0.0017 -0.541 -0.393 0.933 -0.193 -0.14 0.333 -0.18 -0.131 0.311 36 H 1 -0.5394 -0.1776 0.8231 0.6274 0.5672 0.5335 -0.5617 0.8042 -0.1945 -0.0033 -5.0E-4 0.0038 -1.745 -0.264 2.009 -0.623 -0.094 0.717 -0.582 -0.088 0.67 37 H 1 -0.4257 0.4556 0.7818 0.6103 -0.4934 0.6198 0.6681 0.7409 -0.068 -0.0482 0.0218 0.0264 -6.468 2.928 3.54 -2.308 1.045 1.263 -2.157 0.977 1.181 38 C 13 -0.1836 0.7706 -0.6103 0.7665 0.5009 0.4018 -0.6154 0.3941 0.6826 -0.037 -0.033 0.07 -4.962 -4.425 9.387 -1.771 -1.579 3.35 -1.655 -1.476 3.131 39 C 13 0.6691 -0.2038 0.7146 0.5271 0.8081 -0.2631 -0.5239 0.5527 0.6481 -0.0356 -0.0338 0.0693 -4.771 -4.53 9.3 -1.702 -1.616 3.319 -1.591 -1.511 3.102 40 C 13 -0.4418 0.447 0.7779 0.785 -0.2272 0.5764 0.4343 0.8652 -0.2505 -0.0358 0.016 0.0198 -4.798 2.147 2.651 -1.712 0.766 0.946 -1.6 0.716 0.884 41 C 13 -0.4402 0.4486 0.7778 0.5596 -0.5404 0.6284 0.7022 0.7119 -0.0131 -0.036 0.0155 0.0205 -4.83 2.076 2.754 -1.723 0.741 0.983 -1.611 0.693 0.919 42 C 13 0.6921 -0.4113 0.5932 0.585 0.801 -0.1271 -0.4229 0.435 0.795 -0.0397 -0.035 0.0747 -5.324 -4.7 10.024 -1.9 -1.677 3.577 -1.776 -1.568 3.344 43 C 13 -0.2625 0.4528 0.8521 0.922 -0.1427 0.3599 0.2845 0.8801 -0.3801 -0.0013 -7.0E-4 0.002 -0.691 -0.378 1.069 -0.247 -0.135 0.381 -0.23 -0.126 0.356 44 H 1 -0.5564 0.6947 0.4559 0.3166 -0.3301 0.8893 0.7682 0.6391 -0.0363 -0.0014 -0.0013 0.0028 -0.765 -0.705 1.471 -0.273 -0.252 0.525 -0.255 -0.235 0.491 45 H 1 0.7133 -0.3419 0.6118 -0.4353 0.468 0.7691 0.5493 0.8149 -0.185 -0.0052 -6.0E-4 0.0058 -2.784 -0.334 3.119 -0.994 -0.119 1.113 -0.929 -0.111 1.04 46 H 1 0.7295 -0.6838 0.0113 0.6838 0.7296 0.0107 -0.0156 -1.0E-4 0.9999 -0.1346 -0.1332 0.2677 -18.06 -17.868 35.928 -6.444 -6.376 12.82 -6.024 -5.96 11.984 47 C 13 0.9996 -0.0229 0.0165 -0.0166 -0.0032 0.9999 0.0228 0.9997 0.0036 -0.0129 -0.0037 0.0166 -6.881 -1.955 8.836 -2.455 -0.698 3.153 -2.295 -0.652 2.947 48 H 1 0.5193 0.8546 -1.0E-4 0.8546 -0.5193 0.0071 -0.006 0.0038 1.0 -0.1726 -0.1705 0.3432 -23.167 -22.886 46.053 -8.266 -8.166 16.433 -7.728 -7.634 15.362 49 C 13 0.9997 -0.0216 0.0069 -0.007 -4.0E-4 1.0 0.0216 0.9998 5.0E-4 -0.0166 -0.0042 0.0208 -8.87 -2.25 11.12 -3.165 -0.803 3.968 -2.959 -0.75 3.709 50 H 1 -0.0115 -0.0018 0.9999 0.0057 1.0 0.0019 0.9999 -0.0057 0.0115 -0.1207 0.0541 0.0666 -16.199 7.261 8.938 -5.78 2.591 3.189 -5.404 2.422 2.981 51 C 13 -0.003 -0.004 1.0 0.0198 0.9998 0.0041 0.9998 -0.0198 0.0029 -0.1368 0.0611 0.0758 -18.363 8.196 10.168 -6.552 2.924 3.628 -6.125 2.734 3.392 52 C 13 -0.1885 0.8813 -0.4334 -0.0083 0.4399 0.898 0.982 0.1729 -0.0756 -0.0039 -6.0E-4 0.0046 -2.085 -0.342 2.428 -0.744 -0.122 0.866 -0.696 -0.114 0.81 53 H 1 -0.4275 -0.5984 0.6776 -0.5036 0.7801 0.3712 0.7508 0.1825 0.6348 -0.0025 -8.0E-4 0.0033 -1.341 -0.411 1.751 -0.478 -0.146 0.625 -0.447 -0.137 0.584 54 H 1 0.1613 0.8286 -0.5361 -0.5994 0.5138 0.6138 0.7841 0.2223 0.5795 -0.0027 1.0E-4 0.0026 -1.458 0.064 1.394 -0.52 0.023 0.498 -0.486 0.021 0.465 55 H 1 -0.1928 0.8752 0.4438 3.0E-4 -0.4522 0.8919 0.9812 0.1721 0.087 -0.0039 -7.0E-4 0.0046 -2.089 -0.348 2.437 -0.745 -0.124 0.87 -0.697 -0.116 0.813 56 H 1 0.4222 0.5883 0.6896 -0.4986 0.7861 -0.3654 0.7571 0.1896 -0.6252 -0.0025 -8.0E-4 0.0033 -1.34 -0.41 1.751 -0.478 -0.146 0.625 -0.447 -0.137 0.584 57 H 1 0.1563 0.821 0.5491 0.5954 -0.5219 0.6109 0.7881 0.2314 -0.5704 -0.0027 1.0E-4 0.0026 -1.458 0.063 1.394 -0.52 0.023 0.497 -0.486 0.021 0.465 58 H 1 0.133 0.7728 0.6205 0.7476 0.3328 -0.5748 0.6507 -0.5403 0.5335 -0.0028 -0.0016 0.0044 -1.501 -0.847 2.348 -0.535 -0.302 0.838 -0.501 -0.283 0.783 59 H 1 0.1348 0.7803 -0.6107 0.7424 0.3287 0.5838 0.6563 -0.532 -0.535 -0.0028 -0.0016 0.0044 -1.5 -0.845 2.344 -0.535 -0.301 0.837 -0.5 -0.282 0.782 60 H 1 0.9903 -0.1386 0.0098 0.1385 0.9903 0.0095 -0.011 -0.0081 0.9999 -0.1734 -0.1711 0.3445 -23.264 -22.964 46.228 -8.301 -8.194 16.495 -7.76 -7.66 15.42 61 C 13 0.9998 -0.0192 0.0088 -0.009 -0.0092 0.9999 0.0191 0.9998 0.0093 -0.0165 -0.0045 0.0211 -8.821 -2.411 11.232 -3.148 -0.86 4.008 -2.942 -0.804 3.746 62 H 1 0.9904 -0.1384 -0.0015 0.1384 0.9903 0.0067 6.0E-4 -0.0068 1.0 -0.1733 -0.1711 0.3444 -23.26 -22.96 46.221 -8.3 -8.193 16.493 -7.759 -7.659 15.418 63 C 13 0.9998 -0.0191 0.0013 -0.0014 -0.0057 1.0 0.0191 0.9998 0.0057 -0.0165 -0.0045 0.021 -8.819 -2.41 11.23 -3.147 -0.86 4.007 -2.942 -0.804 3.746 64 H 1 -0.0074 -0.011 0.9999 0.0197 0.9997 0.0111 0.9998 -0.0198 0.0072 -0.1369 0.0611 0.0758 -18.365 8.196 10.169 -6.553 2.925 3.629 -6.126 2.734 3.392 65 C 13 0.0011 -0.0132 0.9999 0.0057 0.9999 0.0132 1.0 -0.0057 -0.0012 -0.1207 0.0541 0.0666 -16.2 7.262 8.938 -5.781 2.591 3.189 -5.404 2.422 2.982 66 C 13 0.5194 0.8544 0.0181 0.8545 -0.5194 -0.006 -0.0043 -0.0186 0.9998 -0.1727 -0.1706 0.3433 -23.172 -22.892 46.064 -8.269 -8.168 16.437 -7.73 -7.636 15.365 67 C 13 0.9998 -0.0216 0.0031 -0.0034 -0.0146 0.9999 0.0216 0.9997 0.0146 -0.0166 -0.0042 0.0208 -8.873 -2.25 11.123 -3.166 -0.803 3.969 -2.96 -0.751 3.71 68 H 1 0.7301 -0.6832 -0.0139 0.6833 0.7301 0.0073 0.0052 -0.0148 0.9999 -0.1346 -0.1332 0.2677 -18.061 -17.869 35.929 -6.445 -6.376 12.82 -6.024 -5.96 11.985 69 C 13 0.9997 -0.0228 -0.0064 0.0062 -0.0116 0.9999 0.0228 0.9997 0.0115 -0.0129 -0.0037 0.0166 -6.881 -1.955 8.836 -2.455 -0.698 3.153 -2.295 -0.652 2.948 70 H 1 -0.0058 -0.0303 0.9995 0.0541 0.9981 0.0306 0.9985 -0.0542 0.0041 -0.1242 0.0506 0.0737 -16.671 6.784 9.887 -5.949 2.421 3.528 -5.561 2.263 3.298 71 C 13 0.0145 -0.0348 0.9993 -0.1565 0.987 0.0366 0.9876 0.1569 -0.0088 -0.0883 0.0366 0.0517 -11.849 4.906 6.943 -4.228 1.75 2.477 -3.952 1.636 2.316 72 C 13 0.4507 0.8925 0.0151 0.8925 -0.4509 0.0095 -0.0153 -0.0091 0.9998 -0.2391 -0.2255 0.4646 -9.223 -8.697 17.92 -3.291 -3.103 6.394 -3.077 -2.901 5.978 73 N 14 -0.0001 -0.0005 0.0561 0.0561 -189.7170 -233.1217 -263.7004 -21.0032 0.6606 0.1099 39.1294 -4.2753 -34.8541 -21.0032 0.6606 0.1099 -4634.0120 -0.0122 -6.9674 -1899.2449 -342.7898 14.5863 -2145.5876 1.1489 7.3610 89.3287 -139350.4857 -6247.9167 -1099.7717 -4991.4315 117.0756 40.0933 -17.2285 -242.5295 -18.9728 -26854.6738 -30075.4470 -1231.9150 1452.1192 9.9653 -71.4502 GINC-G16NODEN3 G2RIBAS 2022-10-12T00:00:00.000 0 dpm-anthracene 0 3 Version=ES64L-G09RevD.01 HF=-1801.21336 S2=2.145061 S2-1=0. S2A=2.013367 RMSD=7.190e-09 Dipole=-0.0000315,-0.0001873,0.022078 Quadrupole=29.0917312,-3.1785937,-25.9131375,-15.615388,0.4911382,0.0816748 PG=C01 [X(C44H28N2)] 0 2.405006 0.044587 -0.032578 0 3.200101 1.264575 -0.046696 0 4.459941 -0.605369 0.00995 0 4.514617 0.854487 -0.012545 0 13.083356 -1.264946 -0.014355 0 13.878218 -0.045376 0.025547 0 2.819818 2.275877 -0.022954 0 13.46339 -2.276537 -0.00168 0 15.267635 0.015042 0.038395 0 1.015482 -0.01572 -0.03387 0 16.006763 1.243742 0.326934 0 15.501854 2.235869 1.184781 0 17.271212 1.450698 -0.252258 0 16.235165 3.381039 1.448465 0 17.993547 2.605252 0.002766 0 17.480577 3.573907 0.858645 0 15.831659 4.130632 2.122332 0 18.960148 2.750744 -0.469744 0 18.0492 4.47555 1.06562 0 16.04339 -1.200229 -0.264454 0 15.737027 -1.992793 -1.378752 0 17.118396 -1.583281 0.550218 0 16.471329 -3.137027 -1.659886 0 17.839844 -2.73518 0.276518 0 17.520156 -3.515673 -0.830413 0 16.227649 -3.730428 -2.535845 0 18.656579 -3.026202 0.929963 0 18.092353 -4.412095 -1.048825 0 0.243122 1.203999 -0.327434 0 -0.839114 1.576997 0.482295 0 0.560108 2.010898 -1.428387 0 -1.557482 2.732799 0.21701 0 -0.171063 3.159107 -1.701341 0 -1.227326 3.527465 -0.876689 0 -2.380058 3.015743 0.866668 0 0.080992 3.76378 -2.567164 0 -1.797106 4.426978 -1.088605 0 0.273433 -1.248013 0.230755 0 -0.986429 -1.446193 -0.361464 0 0.771017 -2.252536 1.078454 0 -1.711217 -2.603886 -0.128605 0 0.035284 -3.401028 1.319834 0 -1.205469 -3.5849 0.717443 0 -2.674045 -2.742148 -0.610883 0 0.433146 -4.160328 1.986143 0 -1.776061 -4.489122 0.906993 0 5.755567 1.517256 0.00833 0 5.807205 2.602793 0.006544 0 5.641948 -1.349224 0.019016 0 5.5981 -2.434089 0.022901 0 6.9362 0.773389 0.025585 0 6.881386 -0.687852 0.02185 0 14.528972 2.094943 1.635369 0 17.369566 -0.977088 1.414804 0 14.933924 -1.685349 -2.04053 0 1.740222 -2.118541 1.538934 0 -1.098462 0.95966 1.33651 0 1.369139 1.711712 -2.086729 0 -1.384174 -0.690446 -1.030364 0 17.674672 0.704596 -0.92853 0 8.197239 1.39645 0.042646 0 8.236484 2.483132 0.051259 0 8.085627 -1.397607 0.021142 0 8.046378 -2.484294 0.013194 0 9.401471 0.68667 0.045277 0 9.346718 -0.774462 0.026521 0 10.640839 1.347884 0.06508 0 10.684592 2.432568 0.085506 0 10.5275 -1.518116 0.010476 0 10.475936 -2.603501 -0.007992 0 11.822937 0.604127 0.057034 0 11.768556 -0.855242 0.012325 0 13.074354 1.067814 0.077763 0 3.208413 -1.069259 0.011116