Gaussian 16 GINC-IRENE4088 PENASFRA me_tribenzooxepine_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 305.05249999999984 -1 1 AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:48nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;/rC:.142,.2317,.8912;1.0591,.8888,1.7286;2.3376,1.4533,1.2358;.401,-.0355,-.5444;2.394,2.1178,.0076;.9586,.9152,-1.4009;1.3296,2.1609,-.8375;.7482,1.059,3.0828;-.44,.5889,3.6173;-.6598,.7412,4.6677;-1.3523,-.0554,2.79;-2.2955,-.4133,3.1867;-1.0595,-.2241,1.4464;-1.7827,-.707,.7996;1.4422,1.5927,3.7223;.0392,-1.2678,-1.0965;.207,-1.4989,-2.4516;-.0731,-2.4583,-2.8739;.7356,-.504,-3.266;.851,-.705,-4.3256;1.1412,.744,-2.7744;-.3632,-2.0429,-.4538;3.4888,1.4448,2.0278;4.6328,2.1314,1.6531;5.5114,2.1098,2.2857;4.6512,2.864,.4736;5.5355,3.4242,.1993;3.5327,2.8462,-.3418;3.4806,.8927,2.9604;1.7739,1.8871,-3.7603;3.4571,3.6253,-1.5799;2.691,4.8891,-1.3869;3.2435,5.5324,-.7018;2.5713,5.3682,-2.3571;1.7142,4.6418,-.9799;4.7614,3.8765,-2.2408;4.5525,4.2771,-3.2315;5.3447,4.5946,-1.667;5.2938,2.9324,-2.3372;.8632,3.2514,-3.7834;1.3558,4.0686,-4.3307;-.0765,3.05,-4.315;.5781,3.636,-2.7974;2.0349,1.3544,-5.2792;1.0948,1.1032,-5.7919;2.5175,2.1317,-5.8861;2.6772,.4653,-5.3328;2.9295,2.1101,-3.3136; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_tribenzooxepine_hydride.log nprocshared=128 mem=30GB chk=me_tribenzooxepine_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_tribenzooxepine_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 33 34 35 37 38 39 41 42 43 45 46 47 1.405 1.483 1.3999 1.482 1.3999 1.3976 1.3973 1.3958 1.3979 1.3598 1.3962 1.4167 1.3961 1.3851 1.0842 1.0839 1.3898 1.0841 1.3854 1.0838 1.3849 1.0843 1.085 1.3901 1.0847 1.4014 1.6368 1.3859 1.0837 1.0829 1.3887 1.0821 1.3843 1.4647 1.6406 1.6306 1.2589 1.4904 1.4836 1.0901 1.0887 1.0868 1.0889 1.0887 1.0881 1.1 1.0982 1.096 1.0999 1.098 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 123.1762 118.4311 118.3705 122.8971 119.2415 117.8357 120.5384 121.3298 117.8917 122.7494 119.732 117.4832 121.9826 120.0598 117.7973 117.3571 124.9177 117.6975 115.104 121.5031 119.2307 119.2482 120.0104 119.3885 120.5912 120.4241 119.6701 119.9001 121.7607 118.7543 119.4777 120.143 119.4786 120.3752 119.808 119.9945 120.1974 118.6942 122.8117 118.4896 114.6124 123.8891 121.4985 121.5844 118.9857 119.4284 120.128 120.1323 119.7345 119.9483 118.8731 121.1728 121.215 116.5455 122.1952 112.0038 113.2568 105.3532 110.3316 111.5441 103.9776 111.5983 114.9112 111.4654 108.7396 108.318 108.5095 110.8639 110.7665 109.573 107.3961 110.3588 108.825 109.8561 109.4215 110.9065 112.0975 109.2223 115.0595 106.1797 107.6588 106.0973 111.837 110.7297 113.8049 106.2433 106.9954 106.8043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 28 28 28 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36 36 3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38 39 3.9794 -177.9065 -177.763 0.351 -43.6239 138.5965 138.1175 -39.662 -0.6975 178.3127 177.6451 -3.3448 40.357 -145.3922 -137.782 36.4687 0.3077 -178.1351 178.517 0.0742 -6.5612 168.7345 178.9946 -5.7097 -170.8954 8.6527 3.5025 -176.9494 2.4376 -175.6021 -179.7358 2.2245 176.3193 -4.3285 -1.5757 177.7765 -66.6928 117.9097 3.8111 -173.8188 179.3008 1.6709 69.2306 -112.5849 -1.099 178.8656 -179.1325 0.832 -179.4907 -0.6356 -1.0482 177.807 -178.8407 0.292 0.0077 179.1403 0.378 -178.6251 179.5153 0.5121 179.8313 -0.0388 0.485 -179.3852 -179.5492 1.2309 0.5812 -178.6387 -0.673 179.3615 -179.8944 0.1401 -61.2949 173.1443 60.1501 118.6673 -6.8935 -119.8877 179.9167 0.7522 0.3706 -178.794 178.0824 -2.7865 -1.0854 178.0457 0.5232 178.0176 179.6432 -2.8623 77.9466 -153.8972 -99.6581 28.4981 171.995 -70.6138 48.5419 -60.8548 56.5364 175.6921 54.1837 171.5749 -69.2694 65.3329 -176.3824 -56.0631 -61.1191 57.1657 177.485 179.1586 -62.5566 57.7626 65.7401 -173.6976 -54.8177 -64.2349 56.3274 175.2073 168.7052 -71.5647 50.3487 -63.072 56.6582 178.5715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00265 0.00322 0.00355 0.00640 0.00967 0.01180 0.01339 0.01524 0.01651 0.01856 0.01872 0.01919 0.01973 0.02062 0.02151 0.02166 0.02179 0.02186 0.02197 0.02209 0.02214 0.02236 0.02249 0.02253 0.02262 0.02265 0.02270 0.02283 0.02332 0.02478 0.02800 0.04098 0.04676 0.04942 0.04978 0.05168 0.05404 0.05418 0.05539 0.06147 0.06847 0.06989 0.07186 0.07451 0.07756 0.13625 0.15071 0.15486 0.15861 0.15920 0.15956 0.15969 0.15994 0.15997 0.15998 0.15999 0.16001 0.16005 0.16012 0.16020 0.16048 0.16113 0.16132 0.16203 0.16304 0.16423 0.16796 0.17399 0.18163 0.18940 0.20695 0.21114 0.21294 0.21974 0.22027 0.22129 0.22158 0.22566 0.22628 0.22735 0.23251 0.23487 0.24239 0.24549 0.24891 0.25180 0.26048 0.26556 0.31109 0.32484 0.32801 0.33290 0.33767 0.33793 0.33851 0.33915 0.33957 0.34400 0.34565 0.34835 0.34951 0.35058 0.35098 0.35391 0.35442 0.35483 0.35500 0.35521 0.35531 0.35533 0.35549 0.35574 0.35657 0.35825 0.36446 0.38235 0.39329 0.40614 0.41176 0.42118 0.42504 0.42912 0.44092 0.45117 0.45710 0.45823 0.46225 0.46505 0.46940 0.47199 0.47653 0.47797 0.48053 0.48535 0.48865 0.50327 0.78789 -4.80335917e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.65016 2.80184 2.64668 2.79893 2.64453 2.63617 2.64643 2.64776 2.64205 2.60048 2.67655 2.65792 2.65407 2.61965 2.04978 2.04964 2.62794 2.04977 2.61990 2.04916 2.61527 2.05059 2.05238 2.62845 2.05045 2.65340 3.11290 2.61214 2.04860 2.05005 2.62531 2.04638 2.64840 2.61834 3.11659 3.11037 2.32183 2.73904 2.71913 2.08584 2.06420 2.05146 2.06535 2.08883 2.06364 2.08108 2.08332 2.07334 2.08346 2.07838 2.08019 2.14126 2.06921 2.07264 2.13180 2.08160 2.06978 2.10266 2.09187 2.08820 2.13023 2.08081 2.07003 2.09320 2.10655 2.08259 2.03840 2.16014 2.08255 2.00344 2.12023 2.07465 2.08815 2.09530 2.08386 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0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00005 0.00003 0.00003 0.00001 -0.00000 0.00002 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00006 0.00009 -0.00006 0.00013 -0.00003 -0.00023 -0.00022 -0.00019 -0.00021 -0.00020 -0.00017 -0.00024 -0.00022 -0.00020 0.00001 -0.00000 -0.00002 -0.00006 -0.00007 -0.00009 0.00000 -0.00001 -0.00003 -0.00035 -0.00032 -0.00035 -0.00020 -0.00017 -0.00020 -0.00001 -0.00001 -0.00001 -0.00017 -0.00017 -0.00018 2.65017 2.80184 2.64668 2.79893 2.64452 2.63615 2.64644 2.64778 2.64205 2.60049 2.67655 2.65791 2.65408 2.61965 2.04978 2.04964 2.62794 2.04977 2.61990 2.04916 2.61527 2.05059 2.05238 2.62845 2.05045 2.65340 3.11291 2.61213 2.04860 2.05005 2.62533 2.04638 2.64838 2.61835 3.11659 3.11038 2.32183 2.73905 2.71912 2.08583 2.06420 2.05146 2.06536 2.08883 2.06364 2.08108 2.08332 2.07334 2.08346 2.07838 2.08020 2.14127 2.06919 2.07264 2.13177 2.08162 2.06979 2.10266 2.09186 2.08821 2.13022 2.08082 2.07002 2.09318 2.10655 2.08263 2.03839 2.16014 2.08256 2.00340 2.12023 2.07464 2.08816 2.09530 2.08385 2.10391 2.10203 2.08759 2.09343 2.12384 2.07194 2.08724 2.08970 2.08607 2.10740 2.09582 2.08723 2.09997 2.06339 2.15995 2.05984 1.99326 2.18583 2.10016 2.09520 2.08373 2.10405 2.09783 2.09675 2.08826 2.08179 2.11968 2.08167 2.05186 2.10834 2.12260 1.89120 1.95659 1.90377 1.90264 1.92478 1.88506 2.08262 2.07902 1.98233 1.93655 1.90634 1.93038 1.91036 1.90979 1.86911 1.88711 1.98177 1.92880 1.88448 1.88163 1.89706 1.94387 1.94138 1.97903 1.86031 1.86894 1.86398 1.97812 1.91588 1.98846 1.85253 1.86291 1.85717 0.01367 -3.12411 -3.14141 0.00400 -0.79847 2.41408 2.35663 -0.71400 -0.00984 3.11238 3.11880 -0.04216 0.77449 -2.39981 -2.37089 0.73800 0.00396 -3.11865 -3.13395 0.02662 -0.11642 2.98097 3.05780 -0.12799 -3.07158 0.09178 0.03758 -3.08224 0.11801 -2.95348 -3.09411 0.11758 3.03342 -0.11396 -0.03968 3.09613 -1.21358 1.97161 0.12689 -3.04415 -3.05864 0.05351 1.20091 -2.00752 -0.10723 2.93874 3.10613 -0.13108 -3.13117 -0.00629 -0.00870 3.11619 -3.12370 0.00052 0.00110 3.12532 0.00762 -3.11444 3.13193 0.00987 3.12425 -0.03716 -0.01148 3.11029 -3.09187 0.04517 0.02986 -3.11629 0.02476 -3.02636 -3.12137 0.11069 -1.08608 3.09663 1.00972 1.95445 -0.14603 -2.23293 -3.11965 0.05065 -0.00008 -3.11297 3.08198 -0.04982 -0.03107 3.12032 -0.03815 3.13313 3.11323 0.00133 0.92792 -2.79069 -2.24432 0.32026 3.09513 -1.11550 0.98568 -1.05429 1.01827 3.11944 1.01249 3.08505 -1.09696 1.10804 -3.10728 -1.02679 -0.98579 1.08208 -3.12061 -3.07732 -1.00946 1.07104 1.53922 -2.63648 -0.58359 -1.05554 1.05195 3.10484 2.83028 -1.36221 0.77466 -0.85692 1.23377 -2.91254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000681 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.141951e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 33 34 35 37 38 39 41 42 43 45 46 47 1.4024 1.4827 1.4006 1.4811 1.3994 1.395 1.4004 1.4011 1.3981 1.3761 1.4164 1.4065 1.4045 1.3863 1.0847 1.0846 1.3906 1.0847 1.3864 1.0844 1.3839 1.0851 1.0861 1.3909 1.0851 1.4041 1.6473 1.3823 1.0841 1.0848 1.3893 1.0829 1.4015 1.3856 1.6492 1.6459 1.2287 1.4494 1.4389 1.1038 1.0923 1.0856 1.0929 1.1054 1.092 1.1013 1.1024 1.0972 1.1025 1.0998 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 122.6851 118.5571 118.7534 122.143 119.2668 118.5898 120.4736 119.8551 119.6448 122.0532 119.2215 118.6038 119.9318 120.6966 119.3238 116.7918 123.767 119.3214 114.7887 121.4803 118.8686 119.6423 120.0516 119.3964 120.545 120.4378 119.6097 119.9451 121.6871 118.7127 119.591 119.731 119.5232 120.7449 120.081 119.5892 120.32 118.2241 123.7557 118.0197 114.2053 125.2374 120.3311 120.0466 119.389 120.5525 120.1962 120.1348 119.6487 119.279 121.4488 119.2698 117.5625 120.8008 121.6144 108.3541 112.1049 109.0786 109.0139 110.2844 108.0055 119.3292 119.1196 113.5792 110.9563 109.2262 110.6041 109.4537 109.4223 107.0923 108.1239 113.547 110.5116 107.9722 107.8091 108.6939 111.3775 111.2282 113.3916 106.5886 107.082 106.7988 113.3385 109.7732 113.9284 106.1414 106.7361 106.4086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 28 28 28 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36 3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38 0.7932 -178.9916 -179.9815 0.2336 -45.7521 138.3119 135.0241 -40.9119 -0.5666 178.3251 178.6896 -2.4187 44.3708 -137.5081 -135.8429 42.2782 0.2246 -178.687 -179.568 1.5204 -6.6777 170.7893 175.1972 -7.3358 -175.9819 5.2661 2.1549 -176.5971 6.7572 -169.2254 -177.2827 6.7347 173.8052 -6.5275 -2.2717 177.3956 -69.5239 112.9742 7.2714 -174.4173 -175.2463 3.065 68.8079 -115.0222 -6.1433 168.378 177.97 -7.5088 -179.4037 -0.3619 -0.5004 178.5415 -178.9726 0.0334 0.0644 179.0704 0.4353 -178.4469 179.4462 0.564 179.006 -2.1293 -0.6572 178.2076 -177.1523 2.587 1.7097 -178.551 1.4196 -173.3967 -178.8406 6.3431 -62.2306 177.4221 57.8513 111.9789 -8.3685 -127.9392 -178.7432 2.9023 -0.0059 -178.3604 176.5821 -2.8558 -1.7815 178.7807 -2.1857 179.5176 178.3765 0.0797 53.1603 -159.891 -128.5976 18.3511 177.351 -63.9008 56.4863 -60.3947 58.3535 178.7406 58.0252 176.7734 -62.8396 63.4852 -178.0341 -58.8295 -56.478 62.0027 -178.7927 -176.3177 -57.837 61.3676 88.2109 -151.0407 -33.4172 -60.4662 60.2822 177.9057 162.1634 -78.0485 44.3853 -49.0882 70.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 5 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 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 0 305.05249999999984 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0.00252 0.00433 0.00257 1.10441 0.88465 0.22396 0.18658 0.22849 0.75472 0.50954 0.45725 0.51744 0.45581 0.24361 0.34171 0.20662 -0.10339 0.22638 0.04931 0.06158 0.01298 0.01827 0.01112 0.00683 0.00901 1.10439 0.88470 0.22589 0.18789 0.22644 0.75334 0.51448 0.46059 0.51322 0.44930 0.20541 0.31905 0.25809 0.15537 0.05047 0.03425 0.08239 0.01571 0.01511 0.00693 0.01093 0.01032 0.27280 0.49684 0.03594 -0.04262 0.00530 0.00585 0.01340 1.10440 0.88470 0.21961 0.18576 0.23432 0.75411 0.50373 0.45697 0.52650 0.44751 0.26981 0.32788 0.18057 0.19119 0.08549 0.04410 0.03092 0.01630 0.01653 0.01203 0.00769 0.00660 0.27281 0.49684 0.03505 -0.04193 0.01243 0.00668 0.00540 1.10441 0.88465 0.22132 0.18423 0.23333 0.75525 0.50761 0.45379 0.52298 0.45595 0.23558 0.34878 0.20932 -0.10238 -0.04649 0.04031 0.29062 0.01316 0.01885 0.01103 0.00671 0.00814 0.27306 0.48316 0.04509 -0.04093 0.00812 0.00789 0.00868 0.27318 0.48494 0.04951 -0.03555 0.00869 0.00810 0.00787 1.10437 0.88467 0.18213 0.22433 0.23536 0.75001 0.45296 0.51096 0.52389 0.45976 0.38630 0.22615 0.21341 0.01423 0.04982 0.05804 0.31535 0.01323 0.01039 0.02092 0.00650 0.00775 1.10439 0.88467 0.17835 0.22602 0.23629 0.75211 0.44639 0.51120 0.52692 0.44301 0.36197 0.24864 0.17148 0.19411 0.04285 0.06656 0.10343 0.01664 0.01135 0.01855 0.00816 0.00523 0.27333 0.50093 0.05126 -0.04558 0.00637 0.01226 0.00585 1.10444 0.88466 0.17428 0.23286 0.22873 0.75464 0.43629 0.52132 0.51919 0.46435 0.36193 0.18157 0.26249 -0.08774 0.03784 -0.07693 0.06208 0.01750 0.00470 0.01781 0.00972 0.01018 0.27478 0.48584 0.07388 -0.01891 0.00588 0.00449 0.01471 1.10464 0.88458 0.15241 0.23449 0.22990 0.76771 0.39198 0.54209 0.52704 0.50615 0.30241 0.21586 0.16503 -0.14554 0.05397 -0.11266 0.07774 0.01924 0.00895 0.01201 0.00814 0.00920 0.27364 0.48846 0.06077 -0.02612 0.00753 0.00936 0.00796 1.10435 0.88468 0.23297 0.19420 0.21588 0.74823 0.52241 0.47063 0.49882 0.46362 0.17296 0.34367 0.29777 -0.04606 0.26102 0.06061 0.09205 0.01105 0.01512 0.00827 0.01157 0.01215 1.10439 0.88469 0.23035 0.19136 0.21864 0.75276 0.51784 0.46497 0.50405 0.43498 0.23107 0.30675 0.24130 0.17265 0.04102 0.07275 0.02864 0.01193 0.01913 0.00811 0.01234 0.00935 0.27299 0.49876 0.03875 -0.04994 0.01079 0.00569 0.00816 1.10434 0.88469 0.22656 0.19808 0.21943 0.74739 0.51424 0.47701 0.50346 0.45762 0.25290 0.34442 0.23907 0.01560 0.15392 0.10232 -0.16909 0.01324 0.01505 0.00878 0.00777 0.01041 0.27347 0.48879 0.05737 -0.02047 0.01201 0.00811 0.00554 1.10448 0.88475 0.23523 0.19088 0.20191 0.75983 0.53296 0.46937 0.48393 0.37014 0.20098 0.24565 0.10576 -0.09290 0.15698 0.04982 0.08604 0.02994 0.02012 0.01690 0.01639 0.01556 0.27314 0.48701 0.05317 -0.02529 0.00440 0.00847 0.01212 1.13189 0.85518 0.16938 0.15939 0.16014 0.58816 0.38898 0.36768 0.36676 0.11879 0.16851 0.10331 0.11338 0.21212 0.06748 -0.05677 0.05109 0.02566 0.01465 0.02948 0.01701 0.02419 1.09523 0.89609 0.24330 0.27903 0.28103 0.83113 0.57165 0.63178 0.63170 0.66780 0.33479 0.45865 0.43531 -0.47104 -0.10399 -0.09618 -0.08263 0.00871 0.00582 0.00562 0.00712 0.00784 1.10437 0.88486 0.21170 0.19806 0.22691 0.73953 0.50553 0.48303 0.53414 0.49019 0.26544 0.25646 0.35447 -0.00624 -0.01492 -0.03082 0.01984 0.01493 0.00837 0.01030 0.01711 0.01561 0.27256 0.49016 0.08875 -0.01017 0.00436 0.01016 0.00600 0.27296 0.46446 0.06645 0.00329 0.00412 0.00398 0.01360 0.27280 0.45824 0.07097 0.00812 0.01237 0.00570 0.00594 1.10435 0.88492 0.19688 0.22147 0.21868 0.73810 0.48092 0.52373 0.51874 0.48107 0.19921 0.34224 0.34035 0.07459 -0.04212 0.00528 0.01234 0.01561 0.01362 0.00697 0.01036 0.02151 0.27274 0.47546 0.05879 0.00454 0.00349 0.00553 0.01239 0.27206 0.48556 0.08112 0.00039 0.00536 0.00906 0.00626 0.27318 0.47811 0.05748 0.00434 0.00656 0.01034 0.00467 1.10438 0.88488 0.21545 0.21428 0.20470 0.73537 0.50879 0.50353 0.48270 0.51398 0.39002 0.37590 0.34449 0.07738 0.02083 -0.00198 0.00962 0.00616 0.00452 0.01126 0.00900 0.00472 0.27116 0.49215 0.11079 0.00619 0.00628 0.00953 0.00740 0.27068 0.49004 0.11295 -0.00776 0.01057 0.00689 0.00570 0.27235 0.48016 0.11516 -0.01286 0.00604 0.00643 0.01141 1.10438 0.88486 0.20180 0.20542 0.22770 0.73431 0.47636 0.48392 0.53403 0.52052 0.33506 0.35989 0.43262 0.05271 0.01510 0.02729 -0.03212 0.00472 0.00715 0.00952 0.00332 0.01106 0.27109 0.49008 0.10983 0.00290 0.01003 0.00607 0.00718 0.27111 0.49034 0.10382 -0.02283 0.00555 0.00928 0.00860 0.27124 0.48909 0.11036 -0.00775 0.00825 0.00853 0.00655 0.26397 0.51756 0.38142 -0.00432 0.00613 0.00305 0.00275 Mulliken charges: 1 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 C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N C H H H C H H H C H H H C H H H H 0.923950 0.623833 0.350025 0.440725 -0.416284 -0.234726 -0.017209 -0.406883 -0.484288 0.212482 -0.506694 0.212723 -0.357160 0.214932 0.203253 -0.650546 -0.558312 0.195575 -0.121905 0.159314 0.044675 0.178399 -0.575954 -0.459046 0.214804 -0.327212 0.175175 -0.084735 0.186972 -0.076468 0.361229 -0.288864 0.138191 0.171135 0.165846 -0.368823 0.167076 0.140201 0.165327 -0.619973 0.096496 0.110929 0.121318 -0.599620 0.102825 0.134133 0.113734 -0.170574 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 84 85 86 87 88 89 90 91 92 93 O O O O O V V V V V -0.268643 -0.255183 -0.245870 -0.232411 -0.219831 0.066341 0.066581 0.071704 0.076344 0.077976 1.226040 1.154593 1.336146 1.216718 1.505903 1.084616 0.316732 0.136401 1.029325 0.125580 1.002628455166D+03 -6.3251 -8.0634 13.7727 17.1672 -163.4042 -175.5575 -215.6009 -4.5667 16.6858 25.7856 21.4500 9.2968 -30.7467 -4.5667 16.6858 25.7856 -777.3857 -749.1932 614.0127 -272.0747 -230.4323 138.7342 -350.1721 -345.9223 146.5303 19.2562 -5649.9013 -4832.4203 -7600.9426 -1927.3707 748.0887 -2059.3424 893.9511 1144.5082 1356.0712 -1755.0122 -2151.7399 -2088.3821 253.9920 218.5533 -809.1402 0 -1007.0230541 9.037E-9 4.759E-6 15.94752,6.9119101,-22.8594301,-3.3952176,12.4054744,19.1709542 C01 [X(C22H23B1N1O1)] 0.7427846 -0.3301672 4.3379791 0.000003663 -0.000003445 -0.000007634 -0.000004521 -0.000000762 0.000005553 -0.000003093 0.000008833 -0.000009010 -0.000001065 -0.000005650 0.000004994 0.000000143 -0.000003420 0.000000341 0.000007376 0.000004436 -0.000004506 -0.000012229 -0.000001416 0.000002584 -0.000003000 0.000000582 -0.000002393 -0.000003116 -0.000002491 -0.000000103 -0.000004997 -0.000001392 -0.000003019 0.000000369 -0.000003522 -0.000002744 -0.000000282 -0.000006543 -0.000003339 0.000002295 -0.000004589 -0.000001355 0.000001337 -0.000005600 -0.000001493 -0.000003973 0.000001578 -0.000001298 0.000005984 -0.000000655 -0.000001869 0.000007069 -0.000004254 0.000001907 0.000009387 -0.000003202 -0.000000249 0.000008319 -0.000001574 -0.000004234 0.000005994 -0.000003872 0.000001326 0.000007078 -0.000000975 0.000005470 0.000006633 -0.000003522 -0.000000227 0.000004303 0.000001339 0.000006042 -0.000007411 0.000002487 0.000008347 -0.000002563 0.000008605 0.000003004 -0.000012571 0.000010604 -0.000008158 -0.000002187 0.000005358 0.000004401 0.000009065 0.000006152 0.000004196 -0.000003253 0.000006057 0.000002359 -0.000005167 -0.000002629 -0.000001274 0.000000047 0.000000601 0.000000956 -0.000000642 0.000014280 -0.000001834 -0.000007529 -0.000003490 0.000001774 -0.000004166 -0.000001776 -0.000000192 -0.000007618 -0.000002467 0.000000134 -0.000002493 0.000003660 0.000006384 -0.000003378 0.000003124 -0.000001327 -0.000004791 0.000006535 0.000003562 -0.000001001 0.000008320 0.000003421 0.000006398 -0.000003804 -0.000003987 -0.000002584 -0.000004388 -0.000003094 -0.000000730 -0.000000349 -0.000003719 -0.000001661 -0.000007758 -0.000002714 0.000002633 -0.000008311 -0.000003189 0.000005344 -0.000003065 -0.000000005 0.000005277 -0.000000133 0.000000677 0.000007438 0.000000684 0.000002466 -0.000000129 0.000001820 0.000003070 305.05249999999984 AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:48nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;/rC:.1964,.2828,.8756;1.0467,.982,1.7444;2.3593,1.5103,1.3065;.5491,.0034,-.5372;2.4837,2.1723,.0849;1.0871,.9869,-1.3777;1.4167,2.2181,-.783;.6509,1.1874,3.0708;-.5609,.7112,3.5467;-.8488,.892,4.5766;-1.4077,.0199,2.687;-2.367,-.3456,3.0371;-1.0286,-.1835,1.3691;-1.7,-.7004,.6925;1.3039,1.7477,3.7314;.2614,-1.2539,-1.0767;.4668,-1.4853,-2.4256;.2606,-2.4646,-2.8475;.9154,-.4504,-3.2394;1.0241,-.6432,-4.3017;1.2316,.8332,-2.7663;-.1157,-2.0396,-.4302;3.4767,1.38,2.1406;4.6841,1.9441,1.7734;5.5563,1.8273,2.4078;4.7781,2.6924,.6067;5.7162,3.1743,.3608;3.6823,2.8469,-.2533;3.3893,.8171,3.0629;1.5998,2.042,-3.8231;3.7695,3.6005,-1.4127;2.7798,4.6283,-1.6675;3.0838,5.5893,-1.2176;2.6604,4.7532,-2.7461;1.8128,4.3341,-1.2714;5.0675,3.9043,-1.9544;4.9383,4.2092,-2.996;5.588,4.7213,-1.422;5.7043,3.0173,-1.9425;.3899,3.1617,-3.7734;.6089,4.0186,-4.4295;-.5644,2.7339,-4.1223;.2089,3.5631,-2.7685;1.7564,1.4897,-5.3657;.8235,1.0688,-5.7757;2.036,2.3194,-6.0313;2.5324,.7185,-5.4872;2.667,2.5532,-3.4925; Gaussian 16 GINC-IRENE4088 PENASFRA me_tribenzooxepine_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 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 0 305.05249999999984 AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:48nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4NCHHHCHHHCHHHCHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;/rC:.1964,.2828,.8756;1.0467,.982,1.7444;2.3593,1.5103,1.3065;.5491,.0034,-.5372;2.4837,2.1723,.0849;1.0871,.9869,-1.3777;1.4167,2.2181,-.783;.6509,1.1874,3.0708;-.5609,.7112,3.5467;-.8488,.892,4.5766;-1.4077,.0199,2.687;-2.367,-.3456,3.0371;-1.0286,-.1835,1.3691;-1.7,-.7004,.6925;1.3039,1.7477,3.7314;.2614,-1.2539,-1.0767;.4668,-1.4853,-2.4256;.2606,-2.4646,-2.8475;.9154,-.4504,-3.2394;1.0241,-.6432,-4.3017;1.2316,.8332,-2.7663;-.1157,-2.0396,-.4302;3.4767,1.38,2.1406;4.6841,1.9441,1.7734;5.5563,1.8273,2.4078;4.7781,2.6924,.6067;5.7162,3.1743,.3608;3.6823,2.8469,-.2533;3.3893,.8171,3.0629;1.5998,2.042,-3.8231;3.7695,3.6005,-1.4127;2.7798,4.6283,-1.6675;3.0838,5.5893,-1.2176;2.6604,4.7532,-2.7461;1.8128,4.3341,-1.2714;5.0675,3.9043,-1.9544;4.9383,4.2092,-2.996;5.588,4.7213,-1.422;5.7043,3.0173,-1.9425;.3899,3.1617,-3.7734;.6089,4.0186,-4.4295;-.5644,2.7339,-4.1223;.2089,3.5631,-2.7685;1.7564,1.4897,-5.3657;.8235,1.0688,-5.7757;2.036,2.3194,-6.0313;2.5324,.7185,-5.4872;2.667,2.5532,-3.4925; me_tribenzooxepine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 33 34 35 37 38 39 41 42 43 45 46 47 1.4024 1.4827 1.4006 1.4811 1.3994 1.395 1.4004 1.4011 1.3981 1.3761 1.4164 1.4065 1.4045 1.3863 1.0847 1.0846 1.3906 1.0847 1.3864 1.0844 1.3839 1.0851 1.0861 1.3909 1.0851 1.4041 1.6473 1.3823 1.0841 1.0848 1.3893 1.0829 1.4015 1.3856 1.6492 1.6459 1.2287 1.4494 1.4389 1.1038 1.0923 1.0856 1.0929 1.1054 1.092 1.1013 1.1024 1.0972 1.1025 1.0998 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 122.6851 118.5571 118.7534 122.143 119.2668 118.5898 120.4736 119.8551 119.6448 122.0532 119.2215 118.6038 119.9318 120.6966 119.3238 116.7918 123.767 119.3214 114.7887 121.4803 118.8686 119.6423 120.0516 119.3964 120.545 120.4378 119.6097 119.9451 121.6871 118.7127 119.591 119.731 119.5232 120.7449 120.081 119.5892 120.32 118.2241 123.7557 118.0197 114.2053 125.2374 120.3311 120.0466 119.389 120.5525 120.1962 120.1348 119.6487 119.279 121.4488 119.2698 117.5625 120.8008 121.6144 108.3541 112.1049 109.0786 109.0139 110.2844 108.0055 119.3292 119.1196 113.5792 110.9563 109.2262 110.6041 109.4537 109.4223 107.0923 108.1239 113.547 110.5116 107.9722 107.8091 108.6939 111.3775 111.2282 113.3916 106.5886 107.082 106.7988 113.3385 109.7732 113.9284 106.1414 106.7361 106.4086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 28 28 28 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36 36 3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38 39 0.7932 -178.9916 -179.9815 0.2336 -45.7521 138.3119 135.0241 -40.9119 -0.5666 178.3251 178.6896 -2.4187 44.3708 -137.5081 -135.8429 42.2782 0.2246 -178.687 -179.568 1.5204 -6.6777 170.7893 175.1972 -7.3358 -175.9819 5.2661 2.1549 -176.5971 6.7572 -169.2254 -177.2827 6.7347 173.8052 -6.5275 -2.2717 177.3956 -69.5239 112.9742 7.2714 -174.4173 -175.2463 3.065 68.8079 -115.0222 -6.1433 168.378 177.97 -7.5088 -179.4037 -0.3619 -0.5004 178.5415 -178.9726 0.0334 0.0644 179.0704 0.4353 -178.4469 179.4462 0.564 179.006 -2.1293 -0.6572 178.2076 -177.1523 2.587 1.7097 -178.551 1.4196 -173.3967 -178.8406 6.3431 -62.2306 177.4221 57.8513 111.9789 -8.3685 -127.9392 -178.7432 2.9023 -0.0059 -178.3604 176.5821 -2.8558 -1.7815 178.7807 -2.1857 179.5176 178.3765 0.0797 53.1603 -159.891 -128.5976 18.3511 177.351 -63.9008 56.4863 -60.3947 58.3535 178.7406 58.0252 176.7734 -62.8396 63.4852 -178.0341 -58.8295 -56.478 62.0027 -178.7927 -176.3177 -57.837 61.3676 88.2109 -151.0407 -33.4172 -60.4662 60.2822 177.9057 162.1634 -78.0485 44.3853 -49.0882 70.6998 -166.8663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00277 0.00337 0.00364 0.00418 0.00705 0.00766 0.01034 0.01204 0.01390 0.01492 0.01716 0.01758 0.01792 0.01848 0.01894 0.01994 0.02047 0.02187 0.02236 0.02241 0.02309 0.02364 0.02406 0.02461 0.02519 0.02567 0.02653 0.02668 0.02798 0.02880 0.02915 0.02978 0.03355 0.03468 0.03644 0.03935 0.03964 0.04163 0.04377 0.04473 0.05673 0.06202 0.06261 0.06282 0.06410 0.08342 0.09780 0.09961 0.10093 0.10363 0.10933 0.10978 0.11169 0.11204 0.11661 0.11814 0.12114 0.12159 0.12224 0.12240 0.12481 0.12539 0.12848 0.13415 0.14352 0.14791 0.16162 0.16645 0.17064 0.17200 0.17553 0.17819 0.18174 0.18345 0.18399 0.18913 0.19058 0.19335 0.19367 0.19580 0.19771 0.19942 0.20132 0.20240 0.20554 0.21180 0.21500 0.22233 0.23503 0.25252 0.26179 0.27154 0.29837 0.30492 0.30841 0.30950 0.31673 0.31712 0.32021 0.32214 0.32343 0.32923 0.33198 0.33439 0.33853 0.34058 0.34195 0.34843 0.35535 0.35747 0.35879 0.35912 0.36030 0.36100 0.36147 0.36238 0.36456 0.36537 0.36994 0.37046 0.38807 0.39842 0.40661 0.40876 0.42241 0.42755 0.44742 0.46349 0.46583 0.47085 0.47442 0.47959 0.49492 0.50049 0.50882 0.51270 0.53557 0.73076 Angle between quadratic step and forces= 69.41 degrees. 1 2 0.00026236 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.65016 2.80184 2.64668 2.79893 2.64453 2.63617 2.64643 2.64776 2.64205 2.60048 2.67655 2.65792 2.65407 2.61965 2.04978 2.04964 2.62794 2.04977 2.61990 2.04916 2.61527 2.05059 2.05238 2.62845 2.05045 2.65340 3.11290 2.61214 2.04860 2.05005 2.62531 2.04638 2.64840 2.61834 3.11659 3.11037 2.32183 2.73904 2.71913 2.08584 2.06420 2.05146 2.06535 2.08883 2.06364 2.08108 2.08332 2.07334 2.08346 2.07838 2.08019 2.14126 2.06921 2.07264 2.13180 2.08160 2.06978 2.10266 2.09187 2.08820 2.13023 2.08081 2.07003 2.09320 2.10655 2.08259 2.03840 2.16014 2.08255 2.00344 2.12023 2.07465 2.08815 2.09530 2.08386 2.10391 2.10204 2.08758 2.09344 2.12384 2.07193 2.08726 2.08970 2.08607 2.10740 2.09581 2.08723 2.09998 2.06340 2.15994 2.05983 1.99326 2.18580 2.10017 2.09521 2.08373 2.10404 2.09782 2.09675 2.08826 2.08181 2.11968 2.08165 2.05185 2.10837 2.12257 1.89114 1.95660 1.90378 1.90265 1.92483 1.88505 2.08269 2.07903 1.98233 1.93655 1.90636 1.93041 1.91033 1.90978 1.86911 1.88712 1.98177 1.92879 1.88447 1.88162 1.89707 1.94390 1.94130 1.97906 1.86032 1.86893 1.86399 1.97813 1.91590 1.98843 1.85252 1.86290 1.85718 0.01384 -3.12399 -3.14127 0.00408 -0.79853 2.41400 2.35661 -0.71405 -0.00989 3.11236 3.11872 -0.04221 0.77442 -2.39997 -2.37091 0.73789 0.00392 -3.11868 -3.13405 0.02654 -0.11655 2.98084 3.05777 -0.12803 -3.07146 0.09191 0.03761 -3.08220 0.11794 -2.95354 -3.09417 0.11754 3.03347 -0.11393 -0.03965 3.09614 -1.21342 1.97177 0.12691 -3.04416 -3.05863 0.05349 1.20092 -2.00752 -0.10722 2.93875 3.10616 -0.13105 -3.13119 -0.00632 -0.00873 3.11614 -3.12366 0.00058 0.00112 3.12537 0.00760 -3.11449 3.13193 0.00984 3.12424 -0.03716 -0.01147 3.11031 -3.09189 0.04515 0.02984 -3.11630 0.02478 -3.02634 -3.12136 0.11071 -1.08613 3.09660 1.00970 1.95440 -0.14606 -2.23296 -3.11966 0.05065 -0.00010 -3.11298 3.08194 -0.04984 -0.03109 3.12031 -0.03815 3.13317 3.11326 0.00139 0.92782 -2.79063 -2.24445 0.32029 3.09536 -1.11528 0.98587 -1.05409 1.01846 3.11961 1.01273 3.08528 -1.09676 1.10803 -3.10728 -1.02677 -0.98573 1.08215 -3.12052 -3.07732 -1.00945 1.07107 1.53957 -2.63616 -0.58324 -1.05533 1.05212 3.10504 2.83029 -1.36220 0.77467 -0.85675 1.23395 -2.91237 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 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-0.00017 -0.00015 -0.00015 -0.00010 -0.00007 -0.00008 -0.00012 -0.00010 -0.00010 0.00003 0.00003 -0.00001 -0.00010 -0.00009 -0.00014 -0.00003 -0.00003 -0.00007 -0.00041 -0.00036 -0.00040 -0.00027 -0.00022 -0.00026 -0.00009 -0.00006 -0.00007 -0.00025 -0.00022 -0.00023 2.65017 2.80183 2.64668 2.79893 2.64452 2.63614 2.64645 2.64779 2.64205 2.60050 2.67656 2.65792 2.65407 2.61965 2.04978 2.04964 2.62794 2.04977 2.61990 2.04916 2.61527 2.05059 2.05238 2.62845 2.05045 2.65340 3.11290 2.61212 2.04860 2.05005 2.62533 2.04638 2.64838 2.61834 3.11656 3.11038 2.32184 2.73906 2.71912 2.08582 2.06420 2.05147 2.06536 2.08883 2.06364 2.08107 2.08333 2.07334 2.08345 2.07838 2.08019 2.14128 2.06918 2.07265 2.13176 2.08163 2.06979 2.10265 2.09185 2.08822 2.13022 2.08082 2.07002 2.09315 2.10655 2.08265 2.03839 2.16014 2.08257 2.00338 2.12023 2.07463 2.08817 2.09531 2.08385 2.10391 2.10203 2.08759 2.09343 2.12385 2.07195 2.08723 2.08971 2.08608 2.10739 2.09581 2.08723 2.09997 2.06339 2.15994 2.05985 1.99326 2.18584 2.10014 2.09518 2.08373 2.10406 2.09784 2.09675 2.08825 2.08178 2.11969 2.08167 2.05184 2.10836 2.12260 1.89122 1.95660 1.90373 1.90269 1.92476 1.88504 2.08261 2.07902 1.98234 1.93655 1.90634 1.93038 1.91038 1.90979 1.86910 1.88711 1.98177 1.92880 1.88450 1.88161 1.89706 1.94391 1.94140 1.97900 1.86028 1.86895 1.86396 1.97814 1.91587 1.98841 1.85253 1.86293 1.85718 0.01356 -3.12420 -3.14149 0.00394 -0.79842 2.41416 2.35666 -0.71395 -0.00980 3.11239 3.11887 -0.04211 0.77455 -2.39970 -2.37085 0.73808 0.00399 -3.11863 -3.13390 0.02666 -0.11637 2.98101 3.05782 -0.12799 -3.07164 0.09173 0.03756 -3.08225 0.11802 -2.95345 -3.09413 0.11758 3.03339 -0.11400 -0.03967 3.09612 -1.21366 1.97153 0.12690 -3.04414 -3.05864 0.05350 1.20093 -2.00751 -0.10723 2.93876 3.10615 -0.13104 -3.13116 -0.00627 -0.00868 3.11621 -3.12373 0.00048 0.00108 3.12529 0.00763 -3.11440 3.13192 0.00989 3.12426 -0.03717 -0.01146 3.11030 -3.09185 0.04518 0.02986 -3.11629 0.02475 -3.02639 -3.12139 0.11065 -1.08603 3.09660 1.00974 1.95453 -0.14603 -2.23289 -3.11963 0.05066 -0.00008 -3.11297 3.08198 -0.04981 -0.03106 3.12033 -0.03818 3.13312 3.11321 0.00133 0.92796 -2.79063 -2.24429 0.32030 3.09519 -1.11543 0.98572 -1.05418 1.01839 3.11954 1.01261 3.08518 -1.09686 1.10806 -3.10725 -1.02678 -0.98583 1.08206 -3.12066 -3.07736 -1.00948 1.07100 1.53916 -2.63652 -0.58364 -1.05561 1.05190 3.10478 2.83020 -1.36227 0.77460 -0.85700 1.23372 -2.91260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001081 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.696273e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 32 32 32 36 36 36 40 40 40 44 44 44 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 33 34 35 37 38 39 41 42 43 45 46 47 1.4024 1.4827 1.4006 1.4811 1.3994 1.395 1.4004 1.4011 1.3981 1.3761 1.4164 1.4065 1.4045 1.3863 1.0847 1.0846 1.3906 1.0847 1.3864 1.0844 1.3839 1.0851 1.0861 1.3909 1.0851 1.4041 1.6473 1.3823 1.0841 1.0848 1.3893 1.0829 1.4015 1.3856 1.6492 1.6459 1.2287 1.4494 1.4389 1.1038 1.0923 1.0856 1.0929 1.1054 1.092 1.1013 1.1024 1.0972 1.1025 1.0998 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 32 31 31 31 33 33 34 31 31 31 37 37 38 30 30 30 41 41 42 30 30 30 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 26 26 26 28 28 28 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 4 13 13 3 8 8 5 23 23 6 16 16 7 28 28 7 21 21 6 9 15 15 10 11 11 12 13 13 11 14 14 17 22 22 18 19 19 20 21 21 19 30 30 24 29 29 25 26 26 27 28 28 26 31 31 40 44 48 44 48 48 32 36 36 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 122.6851 118.5571 118.7534 122.143 119.2668 118.5898 120.4736 119.8551 119.6448 122.0532 119.2215 118.6038 119.9318 120.6966 119.3238 116.7918 123.767 119.3214 114.7887 121.4803 118.8686 119.6423 120.0516 119.3964 120.545 120.4378 119.6097 119.9451 121.6871 118.7127 119.591 119.731 119.5232 120.7449 120.081 119.5892 120.32 118.2241 123.7557 118.0197 114.2053 125.2374 120.3311 120.0466 119.389 120.5525 120.1962 120.1348 119.6487 119.279 121.4488 119.2698 117.5625 120.8008 121.6144 108.3541 112.1049 109.0786 109.0139 110.2844 108.0055 119.3292 119.1196 113.5792 110.9563 109.2262 110.6041 109.4537 109.4223 107.0923 108.1239 113.547 110.5116 107.9722 107.8091 108.6939 111.3775 111.2282 113.3916 106.5886 107.082 106.7988 113.3385 109.7732 113.9284 106.1414 106.7361 106.4086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 28 28 28 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 36 36 36 36 36 3 8 3 8 6 16 6 16 11 14 11 14 5 23 5 23 9 15 9 15 7 28 7 28 24 29 24 29 7 21 7 21 17 22 17 22 6 6 26 31 26 31 5 5 19 30 19 30 10 11 10 11 12 13 12 13 1 14 1 14 18 19 18 19 20 21 20 21 6 30 6 30 40 44 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 32 36 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 37 38 39 37 38 0.7932 -178.9916 -179.9815 0.2336 -45.7521 138.3119 135.0241 -40.9119 -0.5666 178.3251 178.6896 -2.4187 44.3708 -137.5081 -135.8429 42.2782 0.2246 -178.687 -179.568 1.5204 -6.6777 170.7893 175.1972 -7.3358 -175.9819 5.2661 2.1549 -176.5971 6.7572 -169.2254 -177.2827 6.7347 173.8052 -6.5275 -2.2717 177.3956 -69.5239 112.9742 7.2714 -174.4173 -175.2463 3.065 68.8079 -115.0222 -6.1433 168.378 177.97 -7.5088 -179.4037 -0.3619 -0.5004 178.5415 -178.9726 0.0334 0.0644 179.0704 0.4353 -178.4469 179.4462 0.564 179.006 -2.1293 -0.6572 178.2076 -177.1523 2.587 1.7097 -178.551 1.4196 -173.3967 -178.8406 6.3431 -62.2306 177.4221 57.8513 111.9789 -8.3685 -127.9392 -178.7432 2.9023 -0.0059 -178.3604 176.5821 -2.8558 -1.7815 178.7807 -2.1857 179.5176 178.3765 0.0797 53.1603 -159.891 -128.5976 18.3511 177.351 -63.9008 56.4863 -60.3947 58.3535 178.7406 58.0252 176.7734 -62.8396 63.4852 -178.0341 -58.8295 -56.478 62.0027 -178.7927 -176.3177 -57.837 61.3676 88.2109 -151.0407 -33.4172 -60.4662 60.2822 177.9057 162.1634 -78.0485 44.3853 -49.0882 70.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.402405 0.000000 2.524029 1.481132 0.000000 1.482669 2.531953 2.991149 0.000000 3.070356 2.497094 1.395003 2.972176 0.000000 2.523191 3.122363 3.016234 1.401136 2.344139 0.000000 2.825864 2.837670 2.399051 2.391244 1.376114 1.406511 0.000000 2.417443 1.399424 2.477073 3.798682 3.639367 4.474403 4.062135 0.000000 2.809245 2.430273 3.766283 4.290797 4.836162 5.200180 4.992806 1.386261 0.000000 3.893783 3.409279 4.622633 5.375398 5.737675 6.261911 5.968023 2.145704 1.084624 0.000000 2.433834 2.799712 4.279900 3.771553 5.152341 4.866335 4.985023 2.397524 1.390644 2.154856 0.000000 3.411488 3.884284 5.364527 4.626089 6.211680 5.761692 5.956731 3.385184 2.153781 2.491371 1.084690 0.000000 1.400562 2.409602 3.788255 2.481474 4.419837 3.659351 4.047059 2.756088 2.400238 3.387828 1.386389 2.144745 0.000000 2.143987 3.388469 4.662907 2.658143 5.111262 3.860131 4.517610 3.840236 3.381839 4.283349 2.140715 2.463320 1.084369 0.000000 3.395295 2.144924 2.655311 4.672582 3.856112 5.170037 4.540284 1.084698 2.141418 2.465909 3.380556 4.282462 3.840595 4.924582 0.000000 2.485358 3.684340 4.209713 1.398115 4.245797 2.406990 3.670962 4.828409 5.090508 6.147969 4.309752 4.965539 2.965067 2.698788 5.763137 0.000000 3.754595 4.879807 5.146252 2.406070 4.873254 2.755812 4.161218 6.114566 6.445832 7.510898 5.649611 6.258586 4.281393 3.877278 7.004383 1.383942 0.000000 4.627488 5.795040 6.120496 3.392932 5.919647 3.841369 5.246581 6.965357 7.186519 8.222856 6.291809 6.783978 4.964365 4.414474 7.881222 2.145133 1.086074 0.000000 4.241219 5.187227 5.157007 2.764481 4.515443 2.358220 3.661465 6.524716 7.041332 8.124395 6.382871 7.083787 5.008879 4.728939 7.319506 2.398111 1.390916 2.153934 0.000000 5.324146 6.260713 6.154041 3.849053 5.412915 3.348222 4.552177 7.605550 8.120554 9.202676 7.429343 8.089822 6.048324 5.689048 8.386014 3.369773 2.130604 2.452576 1.085053 0.000000 3.825927 4.516881 4.279925 2.474523 3.389703 1.404474 2.426018 5.876614 6.563651 7.632182 6.112754 6.929545 4.821128 4.786351 6.562133 2.855208 2.465073 3.438770 1.404118 2.140171 0.000000 2.682537 3.900026 4.663039 2.151145 4.976203 3.391802 4.538839 4.822698 4.855975 5.848073 3.953194 4.467629 2.741499 2.358767 5.803220 1.085123 2.151331 2.483076 3.388330 4.270561 3.940282 0.000000 3.682978 2.494011 1.400432 4.199586 2.416574 4.271230 3.673324 2.981183 4.327421 4.988276 5.099552 6.158797 4.830859 5.763985 2.717929 5.256063 6.174098 7.071454 6.233386 7.184129 5.423737 5.586413 0.000000 4.868749 3.762502 2.410484 5.118887 2.782958 4.876878 4.157604 4.303724 5.672216 6.291115 6.453380 7.520474 6.109340 6.994135 3.911290 6.157066 6.868570 7.768918 6.712997 7.549572 5.810521 6.615369 1.382283 0.000000 5.784547 4.635770 3.396126 6.088637 3.867283 5.916937 5.241163 4.991121 6.321562 6.826707 7.200046 8.239909 6.962908 7.873059 4.454337 7.047731 7.761291 8.607137 7.656139 8.465314 6.816325 7.428205 2.143832 1.084838 0.000000 5.183663 4.259441 2.781634 5.140407 2.409818 4.524410 3.668122 5.036945 6.408892 7.117928 7.052226 8.135703 6.524535 7.313312 4.767295 6.229551 6.725707 7.676840 6.292050 7.022178 5.235571 6.885950 2.401855 1.389257 2.144293 0.000000 6.252480 5.340787 3.864134 6.128608 3.395461 5.407001 4.550585 6.078566 7.457786 8.129087 8.130850 9.213623 7.601518 8.373960 5.732814 7.171441 7.551938 8.476661 7.010498 7.637264 5.947330 7.862655 3.376754 2.138740 2.455685 1.082895 0.000000 4.472166 3.796631 2.443242 4.240649 1.416368 3.385150 2.410165 4.795081 6.083225 6.905144 6.522649 7.590329 5.831605 6.515143 4.768968 5.403426 5.816051 6.830098 5.238796 5.969652 4.046754 6.191455 2.815044 2.434300 3.410647 1.401475 2.149611 0.000000 3.906966 2.693213 2.150924 4.657231 3.394938 5.004846 4.543685 2.763306 3.981105 4.500980 4.877250 5.872647 4.836093 5.815750 2.379464 5.586482 6.630670 7.449260 6.888122 7.871741 6.215760 5.713803 1.084075 2.146947 2.478984 3.388023 4.274622 3.899095 0.000000 5.209752 5.694345 5.212656 4.007091 4.008763 2.712146 3.050643 7.011170 7.794415 8.824591 7.450840 8.276348 6.230534 6.228924 7.566004 4.494119 3.959624 4.801544 2.649743 2.787626 1.647274 5.578019 6.286975 6.390805 7.383998 5.490645 5.977550 4.210484 7.219380 0.000000 5.386111 4.923078 3.708261 4.906792 2.436326 3.745334 2.800544 5.970801 7.189980 8.033504 7.512077 8.545722 6.714039 7.269456 5.997853 5.998738 6.148114 7.152393 5.281343 5.821748 3.991378 6.918890 4.200236 3.705555 4.575249 2.433054 2.667641 1.385567 5.284211 3.598116 0.000000 5.659027 5.285789 4.329331 5.257692 3.031550 4.026073 2.906782 6.230863 7.327467 8.131195 7.598294 8.565218 6.846749 7.350739 6.294826 6.425891 6.580367 7.618961 5.633866 6.149028 4.243479 7.374027 5.053569 4.761401 5.671202 3.593459 3.853613 2.447061 6.105215 3.567625 1.449440 0.000000 6.393521 5.843750 4.851139 6.171681 3.705681 5.019431 3.785878 6.609524 7.731610 8.432267 8.150895 9.112458 7.545025 8.129783 6.512972 7.403736 7.639250 8.688652 6.728143 7.252473 5.333809 8.310061 5.399031 4.979374 5.780053 3.819773 3.905476 2.967985 6.417919 4.644803 2.112723 1.103777 0.000000 6.258770 6.081910 5.199045 5.647777 3.834891 4.304988 3.439055 7.112617 8.143311 8.991435 8.274775 9.204242 7.410406 7.783233 7.268524 6.680406 6.620724 7.607009 5.510555 5.849698 4.172333 7.694986 5.993678 5.693140 6.596169 4.469071 4.634993 3.300379 7.054689 3.104115 2.082496 1.092328 1.792930 0.000000 4.861636 4.573632 3.862368 4.570675 2.638714 3.426671 2.207478 5.486957 6.478737 7.289179 6.682292 7.611448 5.954368 6.445405 5.654814 5.802686 6.083580 7.149583 5.250761 5.880370 3.850842 6.712044 4.810074 4.819433 5.816701 3.874977 4.386951 2.596828 5.800083 3.436618 2.094474 1.085585 1.787098 1.751778 0.000000 6.697104 6.195698 4.868097 6.135259 3.719453 4.968638 4.188473 7.220819 8.493307 9.312954 8.863330 9.912037 8.057127 8.602792 7.151522 7.104639 7.101863 8.029147 6.152599 6.522195 4.980451 8.032370 5.066699 4.229163 4.856104 2.848070 2.512708 2.435288 6.125403 4.357168 1.438900 2.416580 2.704976 2.672319 3.353193 0.000000 7.272597 6.930319 5.696123 6.557379 4.434577 5.275753 4.611179 8.019895 9.234898 10.091539 9.493028 10.512453 8.599574 9.042984 8.032806 7.443262 7.262698 8.151219 6.160711 6.369586 5.018916 8.436442 6.043555 5.286018 5.937680 3.912196 3.597740 3.309948 7.114470 4.065249 2.059941 2.568989 2.916623 2.355266 3.571902 1.092938 0.000000 7.351711 6.680594 5.308358 6.959281 4.290030 5.848559 4.906467 7.553004 8.864356 9.595794 9.376862 10.432579 8.696284 9.326316 7.331670 8.012139 8.108984 9.058168 7.202936 7.609198 5.991862 8.900865 5.321022 4.328993 4.800351 2.981216 2.363839 2.917321 6.339637 5.371161 2.136135 2.820415 2.658205 3.213238 3.797934 1.105360 1.778163 0.000000 6.764268 6.279146 4.900538 6.134687 3.898258 5.075415 4.512883 7.349703 8.642996 9.484686 8.999792 10.062364 8.157366 8.694110 7.291694 6.972613 6.923723 7.778430 6.053091 6.392918 5.045171 7.856938 4.930943 4.000037 4.512548 2.731571 2.308632 2.640230 5.937510 4.618921 2.089054 3.350168 3.742679 3.595048 4.162680 1.092033 1.765537 1.785534 0.000000 5.471618 5.968934 5.693068 4.524708 4.499900 3.309840 3.299581 7.128096 7.777725 8.741257 7.405366 8.141542 6.296635 6.263187 7.691391 5.175572 4.839114 5.703427 3.688970 3.893349 2.672900 6.203737 6.904933 7.119643 8.165747 6.217867 6.742470 4.830179 7.824896 1.649227 4.145765 3.506800 4.436544 2.956974 3.107993 5.073459 4.731763 5.914531 5.622782 0.000000 6.501583 6.894153 6.500569 5.592453 5.225268 4.328219 4.146265 8.017035 8.713631 9.644253 8.408410 9.146177 7.345934 7.337218 8.499486 6.257969 5.859119 6.682547 4.634938 4.682017 3.647041 7.295344 7.638916 7.706294 8.719391 6.671196 7.052977 5.316039 8.609139 2.292769 4.389287 3.565607 4.348454 2.753638 3.394545 5.100836 4.564589 5.859243 5.757716 1.101258 0.000000 5.618337 6.331082 6.286265 4.642018 5.225558 3.648580 3.916861 7.457213 7.931269 8.896367 7.378623 7.999361 6.235553 6.022139 8.132908 5.085354 4.663051 5.415746 3.620678 3.736325 2.945660 6.051424 7.575442 7.932795 8.995932 7.134943 7.729007 5.746031 8.422196 2.291726 5.184182 4.560549 5.468106 4.046114 4.042241 6.147162 5.807296 7.006651 6.642900 1.102447 1.766746 0.000000 4.903076 5.265935 5.044205 4.214961 3.905222 3.056548 2.685176 6.319612 6.971944 7.887023 6.703033 7.457788 5.717360 5.813773 6.836969 5.105793 5.066636 6.028470 4.102375 4.550623 2.915174 6.079794 6.288391 6.578548 7.642110 5.746997 6.346171 4.347901 7.187583 2.315272 3.810209 2.992743 3.843956 2.725212 2.325618 4.938113 4.778750 5.664722 5.583863 1.097164 1.768153 1.765875 0.000000 6.545477 7.163354 6.699354 5.194312 5.541040 4.074836 4.652580 8.513978 9.241530 10.295332 8.775960 9.538186 7.477466 7.310559 9.111974 5.306422 4.376994 4.920927 2.998708 2.493548 2.731880 6.349816 7.701628 7.729385 8.659076 6.800419 7.163064 5.629167 8.611602 1.645937 4.912620 4.957265 5.981224 4.281333 4.985666 5.331994 4.809900 6.377818 5.444001 2.682877 2.930608 2.912032 3.665896 0.000000 6.726861 7.523870 7.260228 5.352793 6.190326 4.406610 5.157487 8.849014 9.431412 10.488047 8.814553 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 1.81D+02 4.10D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 1.64D+01 3.67D-01. 144 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 6.14D-01 1.02D-01. 144 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 7.85D-03 1.03D-02. 144 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 7.53D-05 8.27D-04. 144 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 6.00D-07 5.30D-05. 144 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 4.77D-09 3.52D-06. 76 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 3.30D-11 2.78D-07. 3 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 2.23D-13 2.45D-08. 3 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 1.56D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1090 with 147 vectors. Isotropic polarizability for W= 0.000000 350.24 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88473 0.22279 0.18670 0.22236 0.75892 0.51520 0.46001 0.52224 0.41054 0.20579 0.32193 0.18201 -0.35759 -0.31297 -0.12232 -0.20152 0.01869 0.02062 0.01190 0.01101 0.01057 1.10442 0.88474 0.21513 0.18633 0.23242 0.75710 0.51083 0.46393 0.52707 0.40891 0.21068 0.31278 0.19128 -0.29599 -0.25622 0.02786 -0.17730 0.01799 0.01964 0.01264 0.01078 0.01112 1.10438 0.88473 0.22451 0.18927 0.22441 0.75442 0.52588 0.46984 0.51340 0.39112 0.18997 0.32225 0.18962 -0.08439 -0.04528 0.09172 -0.36646 0.01761 0.01699 0.01117 0.01259 0.01222 1.10436 0.88476 0.18803 0.23307 0.21809 0.75204 0.46874 0.52922 0.51353 0.39165 0.34677 0.20180 0.14903 -0.09167 -0.14495 -0.16533 -0.08919 0.01659 0.00955 0.02078 0.01048 0.01191 1.10455 0.88466 0.20229 0.20336 0.21407 0.75652 0.48166 0.48852 0.50245 0.44728 0.08475 0.34734 0.16361 0.09478 0.22756 0.11487 -0.01847 0.03082 0.03230 0.01557 0.02021 0.01759 1.10466 0.88457 0.19056 0.17885 0.24120 0.76203 0.47138 0.44506 0.53576 0.47005 0.35315 0.07591 0.20280 0.08367 -0.11904 0.25908 -0.01878 0.02432 0.01554 0.03954 0.01722 0.01719 1.08449 0.90864 0.32105 0.31367 0.33903 0.98437 0.68634 0.67321 0.71645 0.87020 0.49955 0.50288 0.52397 -0.17651 -0.07023 -0.08735 -0.08728 0.00214 0.00318 0.00252 0.00433 0.00257 1.10441 0.88465 0.22396 0.18658 0.22849 0.75472 0.50954 0.45725 0.51744 0.45581 0.24361 0.34171 0.20662 -0.10339 0.22638 0.04931 0.06158 0.01298 0.01827 0.01112 0.00683 0.00901 1.10439 0.88470 0.22589 0.18789 0.22644 0.75334 0.51448 0.46059 0.51322 0.44930 0.20541 0.31905 0.25809 0.15537 0.05047 0.03425 0.08239 0.01571 0.01511 0.00693 0.01093 0.01032 0.27280 0.49684 0.03594 -0.04262 0.00530 0.00585 0.01340 1.10440 0.88470 0.21961 0.18576 0.23432 0.75411 0.50373 0.45697 0.52650 0.44751 0.26981 0.32788 0.18057 0.19119 0.08549 0.04410 0.03092 0.01630 0.01653 0.01203 0.00769 0.00660 0.27281 0.49684 0.03505 -0.04193 0.01243 0.00668 0.00540 1.10441 0.88465 0.22132 0.18423 0.23333 0.75525 0.50761 0.45379 0.52298 0.45595 0.23558 0.34878 0.20932 -0.10238 -0.04649 0.04031 0.29062 0.01316 0.01885 0.01103 0.00671 0.00814 0.27306 0.48316 0.04509 -0.04093 0.00812 0.00789 0.00868 0.27318 0.48494 0.04951 -0.03555 0.00869 0.00810 0.00787 1.10437 0.88467 0.18213 0.22433 0.23536 0.75001 0.45296 0.51096 0.52389 0.45976 0.38630 0.22615 0.21341 0.01423 0.04982 0.05804 0.31535 0.01323 0.01039 0.02092 0.00650 0.00775 1.10439 0.88467 0.17835 0.22602 0.23629 0.75211 0.44639 0.51120 0.52692 0.44301 0.36197 0.24864 0.17148 0.19411 0.04285 0.06656 0.10343 0.01664 0.01135 0.01855 0.00816 0.00523 0.27333 0.50093 0.05126 -0.04558 0.00637 0.01226 0.00585 1.10444 0.88466 0.17428 0.23286 0.22873 0.75464 0.43629 0.52132 0.51919 0.46435 0.36193 0.18157 0.26249 -0.08774 0.03784 -0.07693 0.06208 0.01750 0.00470 0.01781 0.00972 0.01018 0.27478 0.48584 0.07388 -0.01891 0.00588 0.00449 0.01471 1.10464 0.88458 0.15241 0.23449 0.22990 0.76771 0.39198 0.54209 0.52704 0.50615 0.30241 0.21586 0.16503 -0.14554 0.05397 -0.11266 0.07774 0.01924 0.00895 0.01201 0.00814 0.00920 0.27364 0.48846 0.06077 -0.02612 0.00753 0.00936 0.00796 1.10435 0.88468 0.23297 0.19420 0.21588 0.74823 0.52241 0.47063 0.49882 0.46362 0.17296 0.34367 0.29777 -0.04606 0.26102 0.06061 0.09205 0.01105 0.01512 0.00827 0.01157 0.01215 1.10439 0.88469 0.23035 0.19136 0.21864 0.75276 0.51784 0.46497 0.50405 0.43498 0.23107 0.30675 0.24130 0.17265 0.04102 0.07275 0.02864 0.01193 0.01913 0.00811 0.01234 0.00935 0.27299 0.49876 0.03875 -0.04994 0.01079 0.00569 0.00816 1.10434 0.88469 0.22656 0.19808 0.21943 0.74739 0.51424 0.47701 0.50346 0.45762 0.25290 0.34442 0.23907 0.01560 0.15392 0.10232 -0.16909 0.01324 0.01505 0.00878 0.00777 0.01041 0.27347 0.48879 0.05737 -0.02047 0.01201 0.00811 0.00554 1.10448 0.88475 0.23523 0.19088 0.20191 0.75983 0.53296 0.46937 0.48393 0.37014 0.20098 0.24565 0.10576 -0.09290 0.15698 0.04982 0.08604 0.02994 0.02012 0.01690 0.01639 0.01556 0.27314 0.48701 0.05317 -0.02529 0.00440 0.00847 0.01212 1.13189 0.85518 0.16938 0.15939 0.16014 0.58816 0.38898 0.36768 0.36676 0.11879 0.16851 0.10331 0.11338 0.21212 0.06748 -0.05677 0.05109 0.02566 0.01465 0.02948 0.01701 0.02419 1.09523 0.89609 0.24330 0.27903 0.28103 0.83113 0.57165 0.63178 0.63170 0.66780 0.33479 0.45865 0.43531 -0.47104 -0.10399 -0.09618 -0.08263 0.00871 0.00582 0.00562 0.00712 0.00784 1.10437 0.88486 0.21170 0.19806 0.22691 0.73953 0.50553 0.48303 0.53414 0.49019 0.26544 0.25646 0.35447 -0.00624 -0.01492 -0.03082 0.01984 0.01493 0.00837 0.01030 0.01711 0.01561 0.27256 0.49016 0.08875 -0.01017 0.00436 0.01016 0.00600 0.27296 0.46446 0.06645 0.00329 0.00412 0.00398 0.01360 0.27280 0.45824 0.07097 0.00812 0.01237 0.00570 0.00594 1.10435 0.88492 0.19688 0.22147 0.21868 0.73810 0.48092 0.52373 0.51874 0.48107 0.19921 0.34224 0.34035 0.07459 -0.04212 0.00528 0.01234 0.01561 0.01362 0.00697 0.01036 0.02151 0.27274 0.47546 0.05879 0.00454 0.00349 0.00553 0.01239 0.27206 0.48556 0.08112 0.00039 0.00536 0.00906 0.00626 0.27318 0.47811 0.05748 0.00434 0.00656 0.01034 0.00467 1.10438 0.88488 0.21545 0.21428 0.20470 0.73537 0.50879 0.50353 0.48270 0.51398 0.39002 0.37590 0.34449 0.07738 0.02083 -0.00198 0.00962 0.00616 0.00452 0.01126 0.00900 0.00472 0.27116 0.49215 0.11079 0.00619 0.00628 0.00953 0.00740 0.27068 0.49004 0.11295 -0.00776 0.01057 0.00689 0.00570 0.27235 0.48016 0.11516 -0.01286 0.00604 0.00643 0.01141 1.10438 0.88486 0.20180 0.20542 0.22770 0.73431 0.47636 0.48392 0.53403 0.52052 0.33506 0.35989 0.43262 0.05271 0.01510 0.02729 -0.03212 0.00472 0.00715 0.00952 0.00332 0.01106 0.27109 0.49008 0.10983 0.00290 0.01003 0.00607 0.00718 0.27111 0.49034 0.10382 -0.02283 0.00555 0.00928 0.00860 0.27124 0.48909 0.11036 -0.00775 0.00825 0.00853 0.00655 0.26397 0.51756 0.38142 -0.00432 0.00613 0.00305 0.00275 Mulliken charges: 1 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 C C C C C C O C C H C H C H H C C H C H C H C C H C H C H B N C H H H C H H H C H H H C H H H H 0.923950 0.623833 0.350025 0.440725 -0.416285 -0.234726 -0.017209 -0.406883 -0.484288 0.212482 -0.506694 0.212723 -0.357160 0.214932 0.203252 -0.650546 -0.558312 0.195575 -0.121905 0.159314 0.044675 0.178399 -0.575954 -0.459046 0.214804 -0.327212 0.175175 -0.084735 0.186972 -0.076468 0.361229 -0.288864 0.138191 0.171135 0.165846 -0.368823 0.167076 0.140201 0.165327 -0.619973 0.096496 0.110929 0.121318 -0.599620 0.102825 0.134133 0.113734 -0.170574 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 13 16 17 19 21 23 24 26 28 30 31 32 36 40 44 C C C C C C O C C C C C C C C C C C C B N C C C C 0.923950 0.623833 0.350025 0.440725 -0.416285 -0.234726 -0.017209 -0.203630 -0.271807 -0.293971 -0.142228 -0.472147 -0.362737 0.037409 0.044675 -0.388982 -0.244243 -0.152036 -0.084735 -0.247043 0.361229 0.186307 0.103780 -0.291229 -0.248927 -1.00000 331.312 67.129 307.784 -20.004 -22.068 411.616 314.350 45.320 297.589 -11.431 -12.989 363.350 -17.4225 0.0003 0.0004 0.0007 3.5941 12.2425 38.3013 56.9464 71.4105 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5843 56.2903 70.9094 88.8604 98.9269 131.3682 142.0658 147.8993 166.1783 181.9540 185.2729 211.7081 243.6673 256.5048 276.0236 287.2742 290.2433 302.6347 304.9428 328.6148 332.2411 336.9239 353.5570 370.8950 386.3886 411.3766 420.4617 469.5943 486.0751 508.6404 526.8357 560.4972 565.5572 584.9705 604.6761 608.1586 621.0110 640.1722 652.6068 667.7732 699.6402 741.2823 747.8803 760.6564 769.7737 776.6229 787.8682 795.5928 808.1051 817.1445 819.7209 851.6116 863.3765 881.9742 893.3092 904.4080 913.8506 930.5562 956.2872 981.9496 985.7572 999.5170 1003.2287 1007.9186 1010.7205 1056.6867 1083.3565 1103.4021 1105.6872 1112.2531 1118.9832 1125.8441 1133.1986 1140.5051 1156.2481 1170.4109 1179.0847 1186.8935 1194.4828 1197.3615 1230.7057 1245.4283 1251.6835 1280.2697 1286.1218 1290.5966 1291.9696 1296.5703 1310.3960 1326.9426 1340.9390 1348.8308 1409.9150 1435.3000 1454.6676 1475.2227 1476.9365 1478.8227 1480.9315 1485.5661 1491.5732 1492.7490 1494.5224 1496.6665 1509.2295 1511.4241 1518.2609 1543.8979 1552.1093 1622.8416 1636.1000 1645.2091 1655.9391 1661.4474 1674.5575 2371.5030 2931.3269 2948.5706 2964.5670 2966.7462 3018.0175 3019.9269 3037.4653 3063.6041 3078.1367 3102.0231 3128.2099 3165.4290 3179.0031 3181.5385 3186.0131 3190.0999 3195.9752 3198.1271 3200.0318 3202.2848 3209.5975 3216.6574 3.6904 3.8609 4.4017 3.8812 3.7825 3.1746 3.0739 3.2419 3.7833 2.5570 4.0260 2.6824 1.5235 2.7230 2.6481 3.0318 1.2191 1.4936 1.2914 2.9326 4.3987 2.1337 4.4279 2.8533 4.2073 3.6406 4.3228 4.0836 4.7301 3.1545 3.8908 3.4841 4.0650 3.9746 4.0145 4.5968 6.5510 5.4852 4.7911 4.4614 4.9943 1.9144 1.4357 1.9106 1.8150 2.0264 1.9264 1.3848 2.0255 3.5195 3.0672 4.6986 5.9197 5.5847 1.4343 1.4865 1.5700 1.7216 1.8282 1.3102 1.3676 1.7301 1.4440 2.8694 1.3920 3.8293 2.2675 1.5368 2.0395 2.0785 1.5748 1.8373 1.3784 1.7469 1.6803 1.4096 1.4672 1.1350 1.5910 1.9439 2.2390 1.8393 2.0296 2.8636 1.4203 2.7983 2.0281 1.3614 4.7929 3.7388 3.2984 3.2540 2.6193 2.7684 1.1614 1.2145 1.4095 1.1666 1.3296 1.1400 1.4285 1.1185 1.5105 1.0818 1.2580 1.4922 1.6676 2.6830 2.5063 5.7067 5.6112 6.7247 7.2915 7.1030 6.3714 1.0799 1.0602 1.0606 1.0384 1.0400 1.0972 1.0952 1.0973 1.0940 1.0718 1.0803 1.1033 1.0854 1.0853 1.0864 1.0905 1.0898 1.0958 1.0951 1.0940 1.0933 1.0984 1.0940 0.0031 0.0072 0.0130 0.0181 0.0218 0.0323 0.0366 0.0418 0.0616 0.0499 0.0814 0.0708 0.0533 0.1056 0.1189 0.1474 0.0605 0.0806 0.0708 0.1866 0.2861 0.1427 0.3261 0.2313 0.3701 0.3630 0.4503 0.5306 0.6585 0.4808 0.6363 0.6449 0.7661 0.8013 0.8648 1.0017 1.4885 1.3245 1.2022 1.1721 1.4404 0.6198 0.4731 0.6513 0.6336 0.7201 0.7045 0.5165 0.7793 1.3846 1.2143 2.0077 2.5999 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