Gaussian 16 GINC-IRENE4536 PENASFRA me_tribenzooxepine_prot 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:48nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBN4CHHHCHHHCHHHCHHHH/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;s31;/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;2.9377,3.0133,-2.2888; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_tribenzooxepine_prot.log nprocshared=128 mem=30GB chk=me_tribenzooxepine_prot.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_prot 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 31 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 32 36 48 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 1.4904 1.4836 1.0709 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 40 28 28 28 32 32 36 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 31 31 31 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 44 32 36 48 36 48 48 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 110.3316 111.5983 114.9112 106.3008 111.4654 108.7244 103.1926 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 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 48 48 48 28 28 28 32 32 32 48 48 48 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 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 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 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 36 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 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 48 32 36 48 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 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 118.6673 -6.8935 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 -40.4447 -99.6581 28.4981 141.9505 171.995 -70.6138 48.5419 -60.8548 56.5364 175.6921 65.3329 -176.3824 -56.0631 -61.1191 57.1657 177.485 65.7401 -173.6976 -54.8177 -64.2349 56.3274 175.2073 -177.3277 -56.7654 62.1145 168.7052 -71.5647 50.3487 -63.072 56.6582 178.5715 53.4452 173.1753 -64.9113 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 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00382 0.00557 0.00608 0.00840 0.01115 0.01480 0.01587 0.01692 0.01813 0.01828 0.01853 0.01949 0.01978 0.02036 0.02135 0.02166 0.02184 0.02194 0.02195 0.02232 0.02232 0.02242 0.02245 0.02249 0.02252 0.02260 0.02266 0.02287 0.02364 0.02470 0.03793 0.04085 0.04538 0.04743 0.05243 0.05828 0.06069 0.06102 0.06221 0.06437 0.06754 0.06916 0.07944 0.08270 0.11262 0.13918 0.15275 0.15513 0.15811 0.15949 0.15952 0.15997 0.15999 0.15999 0.16000 0.16003 0.16012 0.16019 0.16050 0.16081 0.16174 0.16282 0.16445 0.16555 0.16966 0.17421 0.18015 0.18492 0.19498 0.21001 0.21533 0.22000 0.22092 0.22254 0.22553 0.22738 0.23223 0.23844 0.23969 0.24193 0.24782 0.24937 0.25276 0.25739 0.26866 0.27319 0.29207 0.32500 0.32985 0.33555 0.33758 0.33789 0.33902 0.33942 0.34027 0.34624 0.34822 0.34956 0.35070 0.35133 0.35356 0.35405 0.35438 0.35485 0.35506 0.35525 0.35531 0.35549 0.35568 0.35651 0.35698 0.36339 0.36802 0.37060 0.38757 0.39387 0.40098 0.41082 0.41520 0.42250 0.42892 0.43039 0.44860 0.45086 0.45211 0.45789 0.46496 0.47005 0.47172 0.47315 0.47890 0.48057 0.48358 0.48809 0.49708 0.64685 1.89944 -6.69349682e-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 2.65222 2.80557 2.64197 2.79444 2.64154 2.63498 2.63986 2.63345 2.64251 2.59734 2.62619 2.65362 2.64800 2.61779 2.04844 2.04733 2.62592 2.04757 2.61885 2.04840 2.61679 2.04827 2.04706 2.62028 2.04861 2.65342 2.97486 2.62250 2.04758 2.04565 2.62162 2.04759 2.61374 2.77505 2.97941 2.97387 2.82590 2.82527 1.94398 2.05572 2.05677 2.05544 2.05713 2.05579 2.05746 2.07013 2.08234 2.06314 2.07884 2.06660 2.06516 2.14863 2.07195 2.06242 2.12984 2.08401 2.06933 2.10472 2.12584 2.05153 2.13997 2.09377 2.04816 2.13475 2.09778 2.04973 2.05950 2.15709 2.06659 1.98530 2.11469 2.08309 2.08515 2.09368 2.08667 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2.05152 2.13996 2.09378 2.04817 2.13474 2.09780 2.04973 2.05948 2.15709 2.06661 1.98528 2.11469 2.08310 2.08514 2.09367 2.08667 2.10275 2.10104 2.09079 2.09129 2.11824 2.08093 2.08386 2.11552 2.07562 2.09196 2.09488 2.08813 2.10017 2.07669 2.12748 2.07894 2.02807 2.20694 2.04143 2.12576 2.07480 2.08263 2.09464 2.09919 2.08935 2.10252 2.06262 2.11801 2.12828 2.03435 2.12053 2.13045 2.08652 2.05929 1.97140 1.96100 1.81941 1.96398 1.86250 1.87387 1.90279 1.89286 1.88970 1.92333 1.92529 1.92907 1.89824 1.89828 1.89180 1.92464 1.92977 1.92038 1.99858 1.79535 2.05369 1.81544 1.93200 1.83798 1.87545 1.97091 2.00413 1.84076 1.85657 1.90488 0.02741 -3.11822 -3.13516 0.00239 -0.79384 2.40355 2.36861 -0.71717 -0.00552 3.11707 3.11614 -0.04445 0.71430 -2.47881 -2.42328 0.66679 0.00265 -3.11446 3.14034 0.02323 -0.05545 3.03872 3.13552 -0.05348 -3.05815 0.08682 0.03342 -3.10479 0.12040 -3.02241 -3.07563 0.06475 3.06668 -0.08925 -0.02199 3.10526 -1.21035 1.97741 0.03671 -3.09628 3.13315 0.00017 1.15206 -1.98838 -0.06757 2.94502 3.07280 -0.19779 -3.13189 -0.00465 -0.01480 3.11243 -3.12752 0.00154 -0.00036 3.12870 0.00358 -3.11898 3.13271 0.01015 3.13169 -0.01359 0.00457 -3.14072 -3.11852 0.00989 0.01936 -3.13541 0.02871 -2.99652 -3.12608 0.13187 -0.54809 2.72235 2.46363 -0.54912 -3.14037 0.00515 -0.00217 -3.13984 3.12624 -0.02348 -0.01144 3.12202 0.00281 3.13537 3.13619 -0.01443 2.07281 -1.96563 0.05782 -1.06021 1.18452 -3.07521 2.61992 -1.70570 0.30464 -0.64859 1.30897 -2.96387 1.55355 -2.70709 -0.50776 -1.46442 0.55812 2.75745 1.16734 -3.02139 -0.92761 -1.07585 1.01860 3.11238 -3.12679 -1.03233 1.06144 3.00816 -1.17846 0.90921 -1.02641 1.07016 -3.12535 1.01779 3.11436 -1.08116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000546 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.971703e-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 31 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 32 36 48 33 34 35 37 38 39 41 42 43 45 46 47 1.4035 1.4846 1.3981 1.4788 1.3978 1.3944 1.397 1.3936 1.3984 1.3745 1.3897 1.4042 1.4013 1.3853 1.084 1.0834 1.3896 1.0835 1.3858 1.084 1.3847 1.0839 1.0833 1.3866 1.0841 1.4041 1.5742 1.3878 1.0835 1.0825 1.3873 1.0835 1.3831 1.4685 1.5766 1.5737 1.4954 1.4951 1.0287 1.0878 1.0884 1.0877 1.0886 1.0879 1.0888 1.0955 1.1019 1.0918 1.1001 1.0936 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 28 28 28 32 32 36 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 31 31 31 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 44 32 36 48 36 48 48 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 123.1075 118.7139 118.168 122.0307 119.4051 118.5637 120.5917 121.8015 117.544 122.6115 119.9642 117.351 122.312 120.1941 117.4409 118.0005 123.5924 118.4071 113.7494 121.1627 119.3525 119.4701 119.9589 119.5573 120.4786 120.381 119.7933 119.8218 121.3666 119.2285 119.3961 121.2103 118.9241 119.8605 120.0275 119.6413 120.3308 118.9853 121.8952 119.1153 116.2001 126.4467 116.9668 121.7971 118.8764 119.3262 120.0142 120.2746 119.7108 120.4663 118.1796 121.3524 121.942 116.5603 121.4958 122.0647 119.5501 117.9879 112.953 112.3561 104.2444 112.527 106.7132 107.3664 109.0225 108.4545 108.2716 110.1986 110.3089 110.5273 108.7614 108.7623 108.3939 110.2752 110.5675 110.0274 114.5095 102.8683 117.6659 104.0174 110.6949 105.3096 107.4583 112.9226 114.8274 105.4681 106.374 109.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 48 48 48 28 28 28 32 32 32 48 48 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 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 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 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 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 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 48 32 36 48 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 1.5687 -178.663 -179.6329 0.1355 -45.4826 137.716 135.7128 -41.0886 -0.3154 178.5961 178.5428 -2.5456 40.9273 -142.0243 -138.843 38.2055 0.1528 -178.4453 179.9293 1.3311 -3.1779 174.1048 179.6511 -3.0662 -175.2194 4.9736 1.9151 -177.8918 6.8995 -173.1706 -176.2203 3.7097 175.7056 -5.1147 -1.2612 177.9186 -69.3458 113.3006 2.1063 -177.4014 179.5187 0.011 66.0053 -113.9284 -3.8698 168.7373 176.0599 -11.333 -179.4439 -0.2663 -0.8474 178.3302 -179.1943 0.0874 -0.0211 179.2606 0.2054 -178.7044 179.4911 0.5814 179.4338 -0.7781 0.2615 -179.9503 -178.6785 0.5674 1.109 -179.6451 1.6428 -171.6881 -179.1122 7.5569 -31.4075 155.9749 141.1496 -31.468 -179.9283 0.2956 -0.1222 -179.8983 179.1247 -1.3448 -0.652 178.8785 0.1586 179.6421 179.6847 -0.8317 118.7633 -112.6241 3.313 -60.7467 67.8659 -176.1971 150.104 -97.7345 17.4518 -37.1681 74.9934 -169.8203 89.0095 -155.1068 -29.0972 -83.9073 31.9765 157.986 66.8847 -173.1104 -53.1454 -61.6394 58.3655 178.3305 -179.151 -59.1462 60.8189 172.3453 -67.5288 52.0832 -58.8194 61.3065 -179.0815 58.3047 178.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.32976 0.18622 -0.04545 0.19176 0.06900 0.03699 0.01352 0.01700 0.01223 0.00681 0.00850 1.10441 0.88468 0.21857 0.18978 0.23084 0.75684 0.50447 0.46242 0.52236 0.45384 0.21439 0.28933 0.25951 0.14074 0.03606 0.02618 0.10424 0.01610 0.01406 0.00815 0.01066 0.00971 0.27165 0.49045 0.01291 -0.04912 0.00529 0.00525 0.01402 1.10442 0.88467 0.21595 0.18761 0.23496 0.75759 0.50065 0.45895 0.52823 0.45367 0.27717 0.30702 0.17221 0.20404 0.06705 0.03941 0.03492 0.01643 0.01586 0.01254 0.00668 0.00730 0.27165 0.49062 0.01314 -0.04573 0.01200 0.00705 0.00546 1.10441 0.88464 0.21538 0.18797 0.23576 0.75587 0.49929 0.45984 0.52693 0.46201 0.23726 0.32855 0.22101 -0.11009 -0.03697 0.03598 0.28019 0.01312 0.01768 0.01238 0.00686 0.00775 0.27232 0.48132 0.03193 -0.04029 0.00813 0.00823 0.00839 0.27245 0.48365 0.03658 -0.03235 0.00814 0.00850 0.00819 1.10445 0.88460 0.16848 0.22986 0.23827 0.75939 0.42738 0.52226 0.53121 0.47167 0.35043 0.21999 0.21196 -0.01882 0.02989 0.05487 0.38780 0.01344 0.00934 0.02172 0.00678 0.00744 1.10439 0.88466 0.17321 0.23243 0.23570 0.75472 0.44048 0.52371 0.52792 0.45121 0.34723 0.23790 0.16727 0.09924 0.01867 0.08112 0.12570 0.01623 0.00955 0.01913 0.00798 0.00535 0.27138 0.49013 0.01159 -0.05659 0.00567 0.01317 0.00580 1.10447 0.88461 0.16772 0.23314 0.23288 0.75893 0.42473 0.52382 0.52607 0.47692 0.34300 0.15859 0.28493 -0.04604 -0.02760 -0.00219 0.09716 0.01754 0.00452 0.01705 0.01028 0.01110 0.27297 0.48330 0.02980 -0.04875 0.00563 0.00445 0.01466 1.10440 0.88470 0.17145 0.23607 0.22947 0.74930 0.44010 0.54499 0.52559 0.45236 0.38756 0.18882 0.13034 -0.16723 0.00895 -0.09135 -0.12317 0.01627 0.00919 0.01429 0.00755 0.00611 0.27184 0.47958 0.02065 -0.03420 0.00624 0.01034 0.00806 1.10443 0.88461 0.22780 0.18892 0.22049 0.75776 0.51634 0.46051 0.50852 0.47289 0.17763 0.29799 0.28134 -0.19310 0.27034 0.03278 0.09909 0.01189 0.01411 0.00891 0.01170 0.01124 1.10440 0.88468 0.22834 0.18974 0.22114 0.75578 0.52023 0.46392 0.50883 0.45068 0.25572 0.27811 0.22284 0.24482 0.18942 -0.01547 0.03998 0.01244 0.01728 0.00947 0.01105 0.00836 0.27075 0.48725 -0.00031 -0.05706 0.01137 0.00508 0.00835 1.10436 0.88463 0.22296 0.19479 0.22565 0.75290 0.50884 0.47156 0.51499 0.45712 0.22656 0.33132 0.20421 0.14560 0.06703 0.02704 0.10236 0.01310 0.01669 0.00989 0.00714 0.01069 0.27017 0.48501 0.01660 -0.03226 0.01189 0.00832 0.00531 1.10439 0.88460 0.24367 0.20394 0.18967 0.74974 0.54151 0.49616 0.46677 0.39011 0.22518 0.29906 0.10429 -0.27732 -0.04644 0.06544 -0.06988 0.02115 0.01813 0.01546 0.01460 0.01409 0.27109 0.47960 0.01746 -0.03486 0.00424 0.00749 0.01305 1.13282 0.85381 0.07823 0.19679 0.17800 0.65895 0.18721 0.40680 0.37629 0.40977 0.06863 0.07007 0.09021 0.22142 0.04837 -0.00752 -0.00775 0.02535 0.01755 0.03405 0.01909 0.02216 1.09541 0.89597 0.27308 0.25579 0.25649 0.85831 0.62575 0.60347 0.60426 0.67311 0.42730 0.38919 0.37825 -0.41894 0.00471 -0.00805 -0.00884 0.00855 0.00631 0.00899 0.00922 0.00540 1.10440 0.88478 0.23560 0.16415 0.23622 0.74222 0.55222 0.42024 0.55464 0.53580 0.35203 0.11169 0.34991 0.13772 0.02223 -0.04773 0.03842 0.01098 0.00847 0.00926 0.01915 0.00715 0.27067 0.46595 -0.00092 0.00084 0.01249 0.00351 0.00599 0.27002 0.46844 -0.00371 0.00034 0.00518 0.00490 0.01179 0.26929 0.47053 -0.01797 0.00378 0.00878 0.00400 0.00904 1.10440 0.88473 0.20685 0.22602 0.20332 0.74284 0.49886 0.53415 0.49238 0.53937 0.27904 0.32365 0.24278 0.12170 0.03663 -0.01641 0.01442 0.01143 0.01373 0.00967 0.01410 0.00668 0.27040 0.46137 -0.01154 -0.01072 0.00405 0.00567 0.01199 0.27044 0.46022 -0.01564 -0.00063 0.01251 0.00478 0.00436 0.26937 0.46457 -0.02086 0.01382 0.00404 0.01424 0.00373 1.10420 0.88488 0.21334 0.22514 0.21421 0.72127 0.50786 0.53173 0.50359 0.53385 0.40434 0.33289 0.37956 0.17799 0.08225 -0.06703 0.03314 0.00577 0.00871 0.00619 0.00418 0.00580 0.26755 0.47678 0.02610 0.01545 0.00758 0.01002 0.00604 0.25935 0.47179 0.01566 -0.01959 0.01094 0.00652 0.00759 0.26898 0.47341 0.01660 -0.01486 0.00625 0.00611 0.01232 1.10420 0.88490 0.21245 0.21484 0.22543 0.72273 0.50678 0.50580 0.53373 0.51546 0.36157 0.36251 0.35768 0.15650 0.01441 0.01211 -0.06508 0.00443 0.00717 0.00522 0.00310 0.01059 0.26175 0.47462 0.01858 0.00831 0.00894 0.00588 0.00992 0.26841 0.48094 0.04947 0.00014 0.00670 0.00992 0.00741 0.26885 0.47380 0.04509 -0.00244 0.00835 0.00949 0.00600 0.25872 0.37017 0.01487 -0.26417 0.02520 0.00798 0.00943 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 0.652687 0.674005 0.419075 0.562714 -0.471865 -0.254578 -0.065354 -0.420425 -0.457345 0.249550 -0.487337 0.245811 -0.345814 0.229960 0.214859 -0.632413 -0.463795 0.258836 -0.201635 0.237945 0.274244 0.237489 -0.366215 -0.601776 0.274565 -0.499430 0.234956 0.345686 0.241938 -0.080302 0.056281 -0.449535 0.241453 0.243032 0.252554 -0.490309 0.268773 0.263948 0.251098 -0.813863 0.190492 0.247737 0.231183 -0.656556 0.212007 0.177017 0.190856 0.577794 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 83 84 85 86 87 88 89 90 91 92 O O O O O V V V V V -0.405455 -0.399903 -0.379282 -0.365835 -0.351287 -0.043458 -0.039250 -0.015623 -0.013558 -0.003881 1.141355 1.325001 1.315550 1.196115 1.276830 1.097657 1.320328 1.354654 1.390933 0.224680 1.002423235281D+03 14.2548 13.3719 -5.8609 20.4048 -81.0224 -80.7012 -100.7851 59.7251 -19.6974 -22.2855 6.4805 6.8017 -13.2822 59.7251 -19.6974 -22.2855 -423.2855 -368.1076 193.6987 -3.7395 23.8961 35.6112 -156.9597 -129.2395 -40.4362 -71.6476 -3549.9775 -3178.2577 -4829.7599 -843.3417 512.3792 -897.2143 212.5033 566.3740 550.4659 -649.3240 -1400.1641 -1379.8763 -60.1862 -124.7939 -383.6050 0 -1006.7750802 3.189E-9 6.66E-6 4.8181013,5.0569024,-9.8750037,44.4041504,-14.6445074,-16.5687117 C01 [X(C22H23B1N1O1)] 2.4960274 2.4138545 -1.2146568 -0.000006021 0.000006976 0.000002488 -0.000005098 0.000005865 -0.000001535 -0.000002149 -0.000000904 -0.000002804 -0.000006634 -0.000000468 -0.000004288 -0.000000444 0.000001113 0.000001445 -0.000000074 0.000010007 0.000004970 0.000004485 -0.000000936 0.000000784 -0.000003712 0.000005734 -0.000000400 -0.000008065 0.000010029 -0.000001363 -0.000007481 0.000011765 -0.000001258 -0.000009500 0.000013340 -0.000000320 -0.000011366 0.000016023 -0.000001328 -0.000009853 0.000010017 -0.000001592 -0.000010309 0.000013249 -0.000000950 -0.000003420 0.000004857 -0.000000605 -0.000011561 0.000008175 0.000004110 -0.000009584 0.000005307 -0.000003732 -0.000013076 0.000003632 0.000001474 -0.000004248 -0.000002022 0.000003441 -0.000005316 0.000002446 -0.000001339 -0.000001468 0.000001307 0.000003702 -0.000012885 0.000006295 0.000000078 -0.000002876 -0.000001569 0.000002598 0.000000413 -0.000009146 0.000001703 0.000000540 -0.000010365 0.000002321 0.000004965 -0.000012827 -0.000000729 0.000002781 -0.000009214 0.000007196 0.000005333 -0.000007817 0.000001403 -0.000003533 -0.000003828 0.000001603 -0.000003713 0.000002281 -0.000008686 0.000003414 -0.000009816 -0.000008763 0.000007447 -0.000000398 0.000002590 0.000013759 -0.000011534 -0.000001751 0.000015398 -0.000010512 -0.000000278 0.000010862 -0.000002581 -0.000004078 0.000001947 -0.000011520 0.000003761 0.000008546 -0.000007870 0.000000718 0.000010693 -0.000009444 -0.000000927 -0.000003392 -0.000008144 -0.000001237 0.000014986 0.000002248 0.000008892 0.000010866 0.000003131 -0.000002735 0.000006497 0.000003117 -0.000006502 0.000010958 0.000004461 -0.000003877 0.000009212 -0.000006581 0.000010864 -0.000001410 0.000001604 -0.000000976 0.000005010 -0.000008291 -0.000003328 -0.000001284 -0.000003513 0.000001653 0.000010359 -0.000003679 -0.000002414 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:48nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBN4CHHHCHHHCHHHCHHHH/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;s31;/rC:.1632,.1576,.896;.9638,.9166,1.7636;2.1997,1.5869,1.3055;.5005,-.0645,-.5327;2.2414,2.2306,.0693;.926,.963,-1.3724;1.1772,2.2206,-.8004;.5868,1.0525,3.1028;-.5613,.4488,3.5891;-.84,.5744,4.6285;-1.3571,-.3013,2.7318;-2.2648,-.7685,3.0949;-.9953,-.44,1.4012;-1.6319,-1.0089,.7333;1.192,1.6596,3.7662;.3324,-1.3309,-1.1013;.5547,-1.5468,-2.4509;.4276,-2.5378,-2.8695;.9357,-.488,-3.2611;1.086,-.6645,-4.3201;1.1172,.8079,-2.7519;.0352,-2.1562,-.4645;3.3412,1.6547,2.1079;4.4672,2.3666,1.7191;5.3367,2.3987,2.3631;4.4832,3.0431,.508;5.3554,3.6115,.2077;3.3641,2.9612,-.3007;3.3448,1.1333,3.0578;1.3521,1.9598,-3.7989;3.2995,3.6546,-1.5936;3.4319,5.1387,-1.4667;4.4364,5.3771,-1.1239;3.2521,5.5853,-2.4429;2.6947,5.4864,-.7466;4.2478,3.0786,-2.5958;4.0574,3.5398,-3.5633;5.2659,3.2854,-2.2733;4.0836,2.0034,-2.6457;.7222,3.3941,-3.6207;1.3122,4.2071,-4.0576;-.178,3.3472,-4.2545;.3616,3.6696,-2.6277;2.0923,1.641,-5.1505;1.3287,1.3342,-5.8806;2.5778,2.5181,-5.5875;2.8137,.8219,-5.0965;2.3457,3.4705,-1.9322; Gaussian 16 GINC-IRENE4536 PENASFRA me_tribenzooxepine_prot 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:48nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBN4CHHHCHHHCHHHCHHHH/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;s31;/rC:.1632,.1576,.896;.9638,.9166,1.7636;2.1997,1.5869,1.3055;.5005,-.0645,-.5327;2.2414,2.2306,.0693;.926,.963,-1.3724;1.1772,2.2206,-.8004;.5868,1.0525,3.1028;-.5613,.4488,3.5891;-.84,.5744,4.6285;-1.3571,-.3013,2.7318;-2.2648,-.7685,3.0949;-.9953,-.44,1.4012;-1.6319,-1.0089,.7333;1.192,1.6596,3.7662;.3324,-1.3309,-1.1013;.5547,-1.5468,-2.4509;.4276,-2.5378,-2.8695;.9357,-.488,-3.2611;1.086,-.6645,-4.3201;1.1172,.8079,-2.7519;.0352,-2.1562,-.4645;3.3412,1.6547,2.1079;4.4672,2.3666,1.7191;5.3367,2.3987,2.3631;4.4832,3.0431,.508;5.3554,3.6115,.2077;3.3641,2.9612,-.3007;3.3448,1.1333,3.0578;1.3521,1.9598,-3.7989;3.2995,3.6546,-1.5936;3.4319,5.1387,-1.4667;4.4364,5.3771,-1.1239;3.2521,5.5853,-2.4429;2.6947,5.4864,-.7466;4.2478,3.0786,-2.5958;4.0574,3.5398,-3.5633;5.2659,3.2854,-2.2733;4.0836,2.0034,-2.6457;.7222,3.3941,-3.6207;1.3122,4.2071,-4.0576;-.178,3.3472,-4.2545;.3616,3.6696,-2.6277;2.0923,1.641,-5.1505;1.3287,1.3342,-5.8806;2.5778,2.5181,-5.5875;2.8137,.8219,-5.0965;2.3457,3.4705,-1.9322; me_tribenzooxepine_prot 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 31 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 32 36 48 33 34 35 37 38 39 41 42 43 45 46 47 1.4035 1.4846 1.3981 1.4788 1.3978 1.3944 1.397 1.3936 1.3984 1.3745 1.3897 1.4042 1.4013 1.3853 1.084 1.0834 1.3896 1.0835 1.3858 1.084 1.3847 1.0839 1.0833 1.3866 1.0841 1.4041 1.5742 1.3878 1.0835 1.0825 1.3873 1.0835 1.3831 1.4685 1.5766 1.5737 1.4954 1.4951 1.0287 1.0878 1.0884 1.0877 1.0886 1.0879 1.0888 1.0955 1.1019 1.0918 1.1001 1.0936 1.0928 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 40 28 28 28 32 32 36 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 31 31 31 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 44 32 36 48 36 48 48 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 123.1075 118.7139 118.168 122.0307 119.4051 118.5637 120.5917 121.8015 117.544 122.6115 119.9642 117.351 122.312 120.1941 117.4409 118.0005 123.5924 118.4071 113.7494 121.1627 119.3525 119.4701 119.9589 119.5573 120.4786 120.381 119.7933 119.8218 121.3666 119.2285 119.3961 121.2103 118.9241 119.8605 120.0275 119.6413 120.3308 118.9853 121.8952 119.1153 116.2001 126.4467 116.9668 121.7971 118.8764 119.3262 120.0142 120.2746 119.7108 120.4663 118.1796 121.3524 121.942 116.5603 121.4958 122.0647 119.5501 117.9879 112.953 112.3561 104.2444 112.527 106.7132 107.3664 109.0225 108.4545 108.2716 110.1986 110.3089 110.5273 108.7614 108.7623 108.3939 110.2752 110.5675 110.0274 114.5095 102.8683 117.6659 104.0174 110.6949 105.3096 107.4583 112.9226 114.8274 105.4681 106.374 109.1418 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 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 48 48 48 28 28 28 32 32 32 48 48 48 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 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 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 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 36 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 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 48 32 36 48 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 1.5687 -178.663 -179.6329 0.1355 -45.4826 137.716 135.7128 -41.0886 -0.3154 178.5961 178.5428 -2.5456 40.9273 -142.0243 -138.843 38.2055 0.1528 -178.4453 179.9293 1.3311 -3.1779 174.1048 179.6511 -3.0662 -175.2194 4.9736 1.9151 -177.8918 6.8995 -173.1706 -176.2203 3.7097 175.7056 -5.1147 -1.2612 177.9186 -69.3458 113.3006 2.1063 -177.4014 179.5187 0.011 66.0053 -113.9284 -3.8698 168.7373 176.0599 -11.333 -179.4439 -0.2663 -0.8474 178.3302 -179.1943 0.0874 -0.0211 179.2606 0.2054 -178.7044 179.4911 0.5814 179.4338 -0.7781 0.2615 -179.9503 -178.6785 0.5674 1.109 -179.6451 1.6428 -171.6881 -179.1122 7.5569 -31.4075 155.9749 141.1496 -31.468 -179.9283 0.2956 -0.1222 -179.8983 179.1247 -1.3448 -0.652 178.8785 0.1586 179.6421 179.6847 -0.8317 118.7633 -112.6241 3.313 -60.7467 67.8659 -176.1971 150.104 -97.7345 17.4518 -37.1681 74.9934 -169.8203 89.0095 -155.1068 -29.0972 -83.9073 31.9765 157.986 66.8847 -173.1104 -53.1454 -61.6394 58.3655 178.3305 -179.151 -59.1462 60.8189 172.3453 -67.5288 52.0832 -58.8194 61.3065 -179.0815 58.3047 178.4306 -61.9574 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. 0.00207 0.00439 0.00528 0.00619 0.00910 0.01093 0.01132 0.01227 0.01527 0.01699 0.01745 0.01796 0.01817 0.01886 0.01975 0.02035 0.02110 0.02156 0.02262 0.02319 0.02360 0.02475 0.02538 0.02580 0.02597 0.02636 0.02696 0.02773 0.02832 0.02867 0.02974 0.03368 0.03674 0.03894 0.04166 0.04456 0.04748 0.04851 0.04939 0.05024 0.05191 0.05306 0.05712 0.05934 0.07147 0.09469 0.09734 0.10483 0.10962 0.11169 0.11232 0.11397 0.11560 0.11739 0.11964 0.12247 0.12321 0.12364 0.12446 0.12605 0.12714 0.12788 0.13221 0.14041 0.15010 0.15670 0.16336 0.16709 0.17328 0.17666 0.17951 0.18159 0.18893 0.19053 0.19277 0.19330 0.19518 0.19613 0.19925 0.19946 0.20173 0.20340 0.21056 0.21536 0.23042 0.25143 0.25583 0.26521 0.26867 0.28106 0.28317 0.30930 0.31186 0.32298 0.32631 0.32752 0.32818 0.32891 0.33702 0.33990 0.34401 0.34471 0.34883 0.35135 0.35235 0.35291 0.35478 0.35572 0.35763 0.35937 0.36184 0.36277 0.36327 0.36360 0.36444 0.36478 0.36532 0.36623 0.36693 0.36827 0.37528 0.39577 0.40872 0.41557 0.42229 0.43166 0.43921 0.46888 0.47232 0.47684 0.47752 0.48253 0.48654 0.50921 0.51581 0.52115 0.65914 1.62017 Angle between quadratic step and forces= 74.59 degrees. 1 2 0.00016665 0.00000001 0.00000001 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 2.65222 2.80557 2.64197 2.79444 2.64154 2.63498 2.63986 2.63345 2.64251 2.59734 2.62619 2.65362 2.64800 2.61779 2.04844 2.04733 2.62592 2.04757 2.61885 2.04840 2.61679 2.04827 2.04706 2.62028 2.04861 2.65342 2.97486 2.62250 2.04758 2.04565 2.62162 2.04759 2.61374 2.77505 2.97941 2.97387 2.82590 2.82527 1.94398 2.05572 2.05677 2.05544 2.05713 2.05579 2.05746 2.07013 2.08234 2.06314 2.07884 2.06660 2.06516 2.14863 2.07195 2.06242 2.12984 2.08401 2.06933 2.10472 2.12584 2.05153 2.13997 2.09377 2.04816 2.13475 2.09778 2.04973 2.05950 2.15709 2.06659 1.98530 2.11469 2.08309 2.08515 2.09368 2.08667 2.10275 2.10104 2.09079 2.09129 2.11825 2.08093 2.08386 2.11552 2.07562 2.09196 2.09487 2.08814 2.10017 2.07669 2.12747 2.07895 2.02807 2.20691 2.04146 2.12576 2.07478 2.08264 2.09464 2.09919 2.08935 2.10253 2.06262 2.11800 2.12829 2.03436 2.12050 2.13043 2.08654 2.05928 1.97140 1.96098 1.81941 1.96397 1.86250 1.87390 1.90280 1.89289 1.88970 1.92333 1.92525 1.92906 1.89825 1.89826 1.89183 1.92467 1.92977 1.92034 1.99857 1.79539 2.05366 1.81545 1.93199 1.83800 1.87550 1.97087 2.00412 1.84077 1.85658 1.90488 0.02738 -3.11826 -3.13519 0.00236 -0.79382 2.40360 2.36864 -0.71713 -0.00551 3.11709 3.11616 -0.04443 0.71432 -2.47879 -2.42327 0.66681 0.00267 -3.11446 3.14036 0.02323 -0.05546 3.03870 3.13550 -0.05351 -3.05816 0.08681 0.03343 -3.10480 0.12042 -3.02240 -3.07562 0.06475 3.06664 -0.08927 -0.02201 3.10527 -1.21031 1.97747 0.03676 -3.09624 3.13319 0.00019 1.15201 -1.98843 -0.06754 2.94502 3.07283 -0.19780 -3.13189 -0.00465 -0.01479 3.11245 -3.12753 0.00153 -0.00037 3.12869 0.00358 -3.11898 3.13271 0.01015 3.13171 -0.01358 0.00456 -3.14073 -3.11853 0.00990 0.01935 -3.13540 0.02867 -2.99652 -3.12610 0.13189 -0.54816 2.72228 2.46353 -0.54922 -3.14034 0.00516 -0.00213 -3.13982 3.12632 -0.02347 -0.01138 3.12202 0.00277 3.13535 3.13609 -0.01452 2.07281 -1.96566 0.05782 -1.06023 1.18448 -3.07522 2.61981 -1.70579 0.30459 -0.64871 1.30888 -2.96392 1.55351 -2.70712 -0.50784 -1.46446 0.55809 2.75738 1.16736 -3.02135 -0.92756 -1.07581 1.01867 3.11246 -3.12677 -1.03230 1.06149 3.00799 -1.17860 0.90902 -1.02659 1.07000 -3.12556 1.01761 3.11420 -1.08136 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 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0.00010 0.00015 0.00009 0.00004 0.00014 0.00009 0.00004 -0.00000 -0.00006 0.00001 -0.00000 -0.00006 0.00001 -0.00006 -0.00010 -0.00011 -0.00010 -0.00014 -0.00015 -0.00005 -0.00009 -0.00010 0.00018 0.00015 0.00023 0.00022 0.00020 0.00028 0.00020 0.00018 0.00026 2.65222 2.80558 2.64198 2.79443 2.64154 2.63497 2.63986 2.63345 2.64250 2.59734 2.62618 2.65359 2.64800 2.61779 2.04844 2.04732 2.62592 2.04757 2.61885 2.04840 2.61679 2.04826 2.04706 2.62027 2.04861 2.65343 2.97487 2.62249 2.04758 2.04565 2.62162 2.04758 2.61374 2.77507 2.97939 2.97385 2.82590 2.82525 1.94397 2.05571 2.05677 2.05544 2.05713 2.05580 2.05747 2.07013 2.08236 2.06314 2.07885 2.06659 2.06515 2.14863 2.07195 2.06242 2.12984 2.08401 2.06933 2.10472 2.12585 2.05153 2.13996 2.09378 2.04817 2.13474 2.09781 2.04972 2.05949 2.15709 2.06660 1.98528 2.11469 2.08309 2.08515 2.09368 2.08667 2.10275 2.10104 2.09079 2.09129 2.11824 2.08093 2.08386 2.11552 2.07562 2.09196 2.09487 2.08813 2.10017 2.07669 2.12748 2.07894 2.02807 2.20695 2.04142 2.12575 2.07480 2.08263 2.09464 2.09920 2.08934 2.10250 2.06263 2.11803 2.12827 2.03433 2.12055 2.13046 2.08649 2.05929 1.97142 1.96099 1.81941 1.96399 1.86250 1.87385 1.90278 1.89287 1.88970 1.92332 1.92530 1.92906 1.89824 1.89830 1.89179 1.92463 1.92974 1.92041 1.99860 1.79531 2.05370 1.81543 1.93200 1.83799 1.87544 1.97093 2.00414 1.84073 1.85660 1.90488 0.02737 -3.11824 -3.13520 0.00238 -0.79382 2.40359 2.36864 -0.71714 -0.00552 3.11708 3.11615 -0.04444 0.71431 -2.47879 -2.42330 0.66679 0.00266 -3.11446 3.14037 0.02326 -0.05542 3.03877 3.13554 -0.05345 -3.05817 0.08680 0.03342 -3.10479 0.12041 -3.02241 -3.07562 0.06474 3.06666 -0.08926 -0.02200 3.10526 -1.21038 1.97737 0.03667 -3.09632 3.13313 0.00014 1.15205 -1.98838 -0.06755 2.94501 3.07281 -0.19782 -3.13189 -0.00465 -0.01480 3.11244 -3.12753 0.00153 -0.00036 3.12870 0.00358 -3.11898 3.13271 0.01015 3.13170 -0.01359 0.00457 -3.14071 -3.11851 0.00990 0.01938 -3.13540 0.02868 -2.99651 -3.12611 0.13188 -0.54801 2.72243 2.46367 -0.54907 -3.14038 0.00513 -0.00218 -3.13985 3.12620 -0.02347 -0.01148 3.12203 0.00283 3.13540 3.13627 -0.01435 2.07290 -1.96552 0.05791 -1.06013 1.18464 -3.07512 2.61995 -1.70570 0.30463 -0.64857 1.30897 -2.96389 1.55351 -2.70718 -0.50784 -1.46446 0.55804 2.75738 1.16730 -3.02144 -0.92767 -1.07591 1.01853 3.11231 -3.12683 -1.03238 1.06139 3.00817 -1.17845 0.90926 -1.02637 1.07020 -3.12528 1.01781 3.11438 -1.08110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001000 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.223417e-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 31 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 32 36 48 33 34 35 37 38 39 41 42 43 45 46 47 1.4035 1.4846 1.3981 1.4788 1.3978 1.3944 1.397 1.3936 1.3984 1.3745 1.3897 1.4042 1.4013 1.3853 1.084 1.0834 1.3896 1.0835 1.3858 1.084 1.3847 1.0839 1.0833 1.3866 1.0841 1.4041 1.5742 1.3878 1.0835 1.0825 1.3873 1.0835 1.3831 1.4685 1.5766 1.5737 1.4954 1.4951 1.0287 1.0878 1.0884 1.0877 1.0886 1.0879 1.0888 1.0955 1.1019 1.0918 1.1001 1.0936 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 28 28 28 32 32 36 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 31 31 31 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 44 32 36 48 36 48 48 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 123.1075 118.7139 118.168 122.0307 119.4051 118.5637 120.5917 121.8015 117.544 122.6115 119.9642 117.351 122.312 120.1941 117.4409 118.0005 123.5924 118.4071 113.7494 121.1627 119.3525 119.4701 119.9589 119.5573 120.4786 120.381 119.7933 119.8218 121.3666 119.2285 119.3961 121.2103 118.9241 119.8605 120.0275 119.6413 120.3308 118.9853 121.8952 119.1153 116.2001 126.4467 116.9668 121.7971 118.8764 119.3262 120.0142 120.2746 119.7108 120.4663 118.1796 121.3524 121.942 116.5603 121.4958 122.0647 119.5501 117.9879 112.953 112.3561 104.2444 112.527 106.7132 107.3664 109.0225 108.4545 108.2716 110.1986 110.3089 110.5273 108.7614 108.7623 108.3939 110.2752 110.5675 110.0274 114.5095 102.8683 117.6659 104.0174 110.6949 105.3096 107.4583 112.9226 114.8274 105.4681 106.374 109.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 21 21 21 40 40 40 28 28 28 36 36 36 48 48 48 28 28 28 32 32 32 48 48 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 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 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 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 36 36 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 40 44 25 26 25 26 27 28 27 28 5 31 5 31 32 36 48 32 36 48 41 42 43 41 42 43 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 1.5687 -178.663 -179.6329 0.1355 -45.4826 137.716 135.7128 -41.0886 -0.3154 178.5961 178.5428 -2.5456 40.9273 -142.0243 -138.843 38.2055 0.1528 -178.4453 179.9293 1.3311 -3.1779 174.1048 179.6511 -3.0662 -175.2194 4.9736 1.9151 -177.8918 6.8995 -173.1706 -176.2203 3.7097 175.7056 -5.1147 -1.2612 177.9186 -69.3458 113.3006 2.1063 -177.4014 179.5187 0.011 66.0053 -113.9284 -3.8698 168.7373 176.0599 -11.333 -179.4439 -0.2663 -0.8474 178.3302 -179.1943 0.0874 -0.0211 179.2606 0.2054 -178.7044 179.4911 0.5814 179.4338 -0.7781 0.2615 -179.9503 -178.6785 0.5674 1.109 -179.6451 1.6428 -171.6881 -179.1122 7.5569 -31.4075 155.9749 141.1496 -31.468 -179.9283 0.2956 -0.1222 -179.8983 179.1247 -1.3448 -0.652 178.8785 0.1586 179.6421 179.6847 -0.8317 118.7633 -112.6241 3.313 -60.7467 67.8659 -176.1971 150.104 -97.7345 17.4518 -37.1681 74.9934 -169.8203 89.0095 -155.1068 -29.0972 -83.9073 31.9765 157.986 66.8847 -173.1104 -53.1454 -61.6394 58.3655 178.3305 -179.151 -59.1462 60.8189 172.3453 -67.5288 52.0832 -58.8194 61.3065 -179.0815 58.3047 178.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.403495 0.000000 2.521509 1.478752 0.000000 1.484645 2.539733 2.998930 0.000000 3.049486 2.495931 1.394369 2.942856 0.000000 2.525123 3.136668 3.030381 1.393560 2.327147 0.000000 2.856906 2.884555 2.425332 2.398192 1.374454 1.404236 0.000000 2.418728 1.397844 2.473328 3.804183 3.650734 4.488985 4.116856 0.000000 2.804022 2.424254 3.759406 4.287176 4.839305 5.205136 5.042800 1.385275 0.000000 3.887361 3.402612 4.615888 5.370526 5.746608 6.267430 6.020954 2.142819 1.083398 0.000000 2.427372 2.794121 4.272061 3.763442 5.142799 4.863716 5.025855 2.397715 1.389576 2.152177 0.000000 3.404139 3.877569 5.355525 4.615393 6.201163 5.756432 5.996303 3.383407 2.151255 2.487084 1.083526 0.000000 1.398073 2.410357 3.784950 2.473546 4.402542 3.654201 4.079962 2.761511 2.401072 3.386519 1.385837 2.141977 0.000000 2.146994 3.392148 4.663357 2.653598 5.092873 3.855554 4.546758 3.845305 3.380339 4.278645 2.137810 2.456762 1.083969 0.000000 3.398922 2.148137 2.660019 4.683082 3.885161 5.192489 4.601019 1.083989 2.138112 2.459634 3.378338 4.277357 3.845261 4.928896 0.000000 2.496675 3.695622 4.218243 1.398357 4.206993 2.384958 3.663009 4.839369 5.095626 6.150988 4.313556 4.966841 2.969653 2.706928 5.777082 0.000000 3.776222 4.898759 5.161121 2.424807 4.844047 2.756809 4.159914 6.131946 6.458259 7.520776 5.662717 6.269860 4.297225 3.899904 7.024222 1.384743 0.000000 4.638319 5.803981 6.130656 3.403415 5.887593 3.839935 5.242644 6.970208 7.184067 8.216581 6.289782 6.778892 4.966300 4.422513 7.888942 2.142953 1.083260 0.000000 4.277246 5.217431 5.172734 2.795174 4.492985 2.381698 3.667388 6.556981 7.074153 8.156410 6.419222 7.121842 5.046610 4.776905 7.352622 2.395699 1.386593 2.147819 0.000000 5.360487 6.287022 6.160945 3.879086 5.383605 3.370894 4.551933 7.635226 8.155253 9.236940 7.471913 8.137605 6.092250 5.748200 8.414351 3.372381 2.134172 2.459061 1.084076 0.000000 3.826231 4.519480 4.271045 2.463002 3.353683 1.401262 2.409899 5.883787 6.569221 7.639045 6.117453 6.935986 4.823732 4.796308 6.573979 2.813387 2.439595 3.418041 1.404127 2.151299 0.000000 2.687205 3.907532 4.672176 2.143908 4.939219 3.368564 4.535792 4.829646 4.855233 5.844715 3.949111 4.459280 2.736430 2.351590 5.813572 1.083896 2.141712 2.466489 3.378551 4.265546 3.897273 0.000000 3.716142 2.513045 1.396953 4.242403 2.386891 4.292394 3.669056 2.989875 4.344831 5.000199 5.127306 6.186537 4.867504 5.806538 2.714608 5.316558 6.228717 7.130287 6.261295 7.196132 5.411253 5.663024 0.000000 4.907264 3.791871 2.433179 5.168654 2.773858 4.905843 4.146479 4.324279 5.697438 6.312068 6.485815 7.552581 6.149552 7.040189 3.926543 6.222726 6.928956 7.837487 6.739553 7.555882 5.800151 6.698200 1.387765 0.000000 5.825794 4.655986 3.408530 6.151554 3.856223 5.955634 5.228868 4.992117 6.331786 6.827192 7.227243 8.267375 7.005559 7.926478 4.437738 7.138291 7.849144 8.709129 7.702798 8.492180 6.818984 7.539792 2.144910 1.082511 0.000000 5.209490 4.299412 2.823265 5.157704 2.424513 4.529497 3.649403 5.087023 6.455280 7.169967 7.087976 8.170421 6.553168 7.339180 4.833443 6.241073 6.727194 7.681268 6.265709 6.971210 5.191655 6.911077 2.406596 1.387301 2.141274 0.000000 6.273930 5.382385 3.906756 6.134444 3.409293 5.397325 4.517588 6.137624 7.512948 8.194488 8.169408 9.251391 7.627010 8.393262 5.814400 7.167425 7.531477 8.459719 6.955011 7.550720 5.880684 7.875468 3.390754 2.150115 2.473238 1.083539 0.000000 4.420212 3.768814 2.413446 4.172431 1.389719 3.329549 2.362397 4.789701 6.070608 6.904213 6.490791 7.558178 5.785323 6.464620 4.790889 5.315542 5.730481 6.742495 5.153452 5.872917 3.961565 6.107099 2.740327 2.376960 3.362052 1.383133 2.155606 0.000000 3.968378 2.718645 2.141835 4.734570 3.369348 5.050392 4.557061 2.759625 4.001093 4.504641 4.926734 5.923368 4.904722 5.895746 2.326746 5.696021 6.731483 7.557758 6.954149 7.922585 6.230640 5.846424 1.083530 2.138430 2.459958 3.382994 4.278669 3.823794 0.000000 5.167481 5.672795 5.187702 3.935863 3.978282 2.657570 3.014807 7.002995 7.779863 8.817275 7.423050 8.249216 6.189546 6.185295 7.572721 4.375605 3.840487 4.684762 2.540571 2.688779 1.574228 5.458362 6.240170 6.349508 7.351113 5.433772 5.899732 4.157850 7.187993 0.000000 5.316333 4.921763 3.726929 4.774064 2.431632 3.595428 2.681372 6.015534 7.214152 8.083145 7.486150 8.515143 6.646853 7.175059 6.095061 5.822513 5.943341 6.944163 5.052620 5.566665 3.769339 6.759868 4.207500 3.741161 4.624159 2.488333 2.733746 1.468495 5.290993 3.395218 0.000000 6.409183 5.861159 4.671052 6.044712 3.497697 4.870793 3.747362 6.758150 7.968834 8.731123 8.375875 9.389106 7.677713 8.262851 6.671208 7.183062 7.344554 8.361933 6.411723 6.879082 5.075953 8.109079 4.992496 4.348085 5.079696 3.065353 2.972564 2.470923 6.043359 4.457491 1.495400 0.000000 7.041470 6.347648 5.026908 6.741748 4.017718 5.645210 4.548633 7.168430 8.454402 9.164836 8.981881 10.023547 8.349722 9.002965 6.946837 7.863869 8.047876 9.042275 7.156908 7.611929 5.877497 8.749576 5.049781 4.140808 4.673329 2.848268 2.394786 2.768303 6.057014 5.324055 2.116615 1.087839 0.000000 7.081593 6.687925 5.580781 6.568145 4.311256 5.284162 4.280659 7.642322 8.792646 9.584230 9.092510 10.073410 8.313980 8.799148 7.629412 7.626218 7.625176 8.610751 6.551378 6.875780 5.241876 8.613559 6.013970 5.399852 6.131649 4.084865 3.917336 3.389263 7.077170 4.311943 2.109801 1.088397 1.784828 0.000000 6.123939 5.493720 4.434216 5.972702 3.387025 4.897098 3.601580 6.238673 7.401185 8.093971 7.874875 8.858742 7.304256 7.943476 6.104747 7.223776 7.546584 8.604368 6.716474 7.293299 5.329060 8.097060 4.821696 4.353703 5.117039 3.277607 3.392000 2.650215 5.817715 4.853457 2.106941 1.087691 1.785447 1.788271 0.000000 6.116205 5.870555 4.651879 5.308219 3.441994 4.123853 3.658928 7.069796 8.264125 9.183979 8.439257 9.465583 7.473044 7.896851 7.199063 6.083374 5.920615 6.797959 4.912492 5.194283 3.870519 7.049165 4.997450 4.378701 5.122366 3.112910 3.061139 2.462086 6.046674 3.329192 1.495066 2.486872 2.735920 2.701598 3.410231 0.000000 6.818295 6.695391 5.565110 5.901460 4.267065 4.609274 4.203494 7.916390 9.057805 9.994136 9.148721 10.142158 8.124994 8.456913 8.091216 6.607682 6.275344 7.112960 5.104848 5.203674 4.094715 7.630532 6.019111 5.426567 6.169344 4.123523 3.988789 3.385220 7.080799 3.141710 2.113563 2.709864 3.077341 2.467434 3.685194 1.088586 0.000000 6.772410 6.357444 5.009493 6.079572 3.968432 5.004015 4.474491 7.468840 8.739069 9.605526 9.043256 10.097731 8.159934 8.663763 7.464353 6.857438 6.751127 7.594417 5.827964 6.104365 4.855877 7.761681 5.055640 4.173892 4.720988 2.899508 2.503963 2.759183 6.061601 4.404801 2.113047 2.729276 2.526737 3.061684 3.713076 1.087876 1.785846 0.000000 5.596412 5.509686 4.397134 4.645386 3.288837 3.560045 3.449540 6.795389 7.928714 8.899251 7.989378 8.996665 6.938526 7.290959 7.042176 5.251162 5.009499 5.834313 4.061398 4.348236 3.200047 6.200757 4.823873 4.396584 5.178268 3.344592 3.513590 2.633221 5.816554 2.965229 2.109004 3.412425 3.717789 3.682763 4.203262 1.088761 1.789741 1.783295 0.000000 5.584574 5.931922 5.451299 4.641861 4.156677 3.317597 3.088349 7.120879 7.893243 8.856603 7.637605 8.446778 6.547509 6.624588 7.602342 5.368929 5.080265 5.986520 3.904590 4.134451 2.756669 6.421774 6.534691 6.602562 7.621687 5.595935 6.014223 4.264898 7.522733 1.576634 3.289313 3.876276 4.895045 3.548128 4.065626 3.685063 3.338923 4.740568 3.766149 0.000000 6.500509 6.695988 6.034595 5.597381 4.669219 4.228895 3.817535 7.858097 8.723961 9.657971 8.575941 9.418597 7.531236 7.669899 8.229014 6.353734 6.021867 6.905632 4.777066 4.883895 3.646567 7.418406 6.974655 6.834564 7.790504 5.679323 5.907208 4.458318 8.013031 2.262480 3.213388 3.474674 4.442510 2.875761 3.809336 3.468107 2.868046 4.434514 3.811860 1.095466 0.000000 6.067693 6.590109 6.298081 5.094297 5.078937 3.899930 3.877642 7.744684 8.370740 9.329148 7.969262 8.677927 6.855499 6.779903 8.310013 5.664646 5.266993 6.076023 4.115374 4.206627 3.222307 6.685556 7.465251 7.630380 8.666244 6.670871 7.113366 5.322389 8.413138 2.115152 4.389529 4.900225 5.934106 4.478484 5.013405 4.734020 4.295798 5.793577 4.749265 1.101928 1.731781 0.000000 4.978924 5.217846 4.815244 4.283925 3.588658 3.036455 2.470564 6.303872 7.062160 7.979715 6.888092 7.703411 5.912912 6.095797 6.753657 5.228415 5.222990 6.212461 4.244618 4.708864 2.962388 6.223017 5.946804 6.119495 7.160639 5.216587 5.742941 3.864171 6.903433 2.296999 3.114657 3.596203 4.666985 3.472626 3.504699 3.930992 3.814636 4.932127 4.077991 1.091769 1.799255 1.743989 0.000000 6.517836 7.043033 6.457199 5.173703 5.255141 4.011720 4.482932 8.410153 9.211092 10.264733 8.820535 9.632092 7.535886 7.450562 8.962115 5.322255 4.451351 5.043497 3.072533 2.649090 2.719990 6.372543 7.365147 7.304633 8.219171 6.300876 6.575820 5.184690 8.318823 1.573706 4.261844 5.253425 5.972161 4.922830 5.877524 3.638564 3.160110 4.588496 3.220375 2.700198 2.896167 2.978012 3.670883 0.000000 6.975958 7.664292 7.243099 5.589449 6.085828 4.541249 5.159092 9.018345 9.696921 10.757320 9.168451 9.894093 7.846846 7.615629 9.653230 5.562108 4.545517 4.987036 3.215028 2.547264 3.179629 6.571858 8.244323 8.286726 9.227940 7.326978 7.646401 6.158290 9.165076 2.173813 5.257948 6.195105 6.973415 5.795643 6.742790 4.727927 4.204785 5.685171 4.301351 3.117407 3.402509 2.994463 4.119554 1.100072 0.000000 7.310094 7.694750 6.965914 6.044514 5.674076 4.786787 4.996592 9.035125 9.916941 10.946445 9.625101 10.470727 8.388066 8.373366 9.494702 6.323238 5.518594 6.129704 4.140704 3.736426 3.619219 7.386405 7.781263 7.548402 8.416513 6.407890 6.518819 5.363244 8.789009 2.239000 4.214646 4.957547 5.617089 4.444216 5.679714 3.471759 2.707478 4.335736 3.344647 2.842334 2.606652 3.171558 3.872692 1.093597 1.745800 0.000000 6.586095 7.105867 6.476814 5.192818 5.384971 4.177575 4.805321 8.499515 9.325777 10.391646 8.940902 9.768319 7.636869 7.556558 9.048781 5.172401 4.208701 4.684084 2.934524 2.407731 2.894078 6.168034 7.271621 7.181400 8.031086 6.255549 6.509799 5.280116 8.177524 2.261656 4.531071 5.673847 6.258199 5.470361 6.379257 3.661004 3.359282 4.478078 3.002568 3.628914 3.846233 4.004609 4.496412 1.092837 1.755638 1.781579 0.000000 4.872076 4.700177 3.748614 4.226070 2.356771 2.935378 2.051484 5.855952 6.933001 7.847184 7.049123 8.031048 6.129151 6.556773 6.089546 5.272346 5.352569 6.376301 4.407236 4.938319 3.044776 6.257173 4.539932 4.364734 5.342661 3.271996 3.695581 1.989508 5.600058 2.598784 1.028711 2.044324 2.942652 2.356864 2.364674 2.052216 2.365398 2.945867 2.383589 2.343664 2.475501 3.431836 2.111931 3.710630 4.602992 3.784417 4.152965 0.000000 0.3136025 0.2176646 0.1480467 1 -1006.77508017 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. 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= 5.34D-14 1.00D-09 XBig12= 1.63D+02 4.32D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.34D-14 1.00D-09 XBig12= 1.32D+01 4.59D-01. 144 vectors produced by pass 2 Test12= 5.34D-14 1.00D-09 XBig12= 3.88D-01 7.67D-02. 144 vectors produced by pass 3 Test12= 5.34D-14 1.00D-09 XBig12= 4.04D-03 8.00D-03. 144 vectors produced by pass 4 Test12= 5.34D-14 1.00D-09 XBig12= 3.48D-05 5.49D-04. 144 vectors produced by pass 5 Test12= 5.34D-14 1.00D-09 XBig12= 2.49D-07 3.94D-05. 141 vectors produced by pass 6 Test12= 5.34D-14 1.00D-09 XBig12= 1.74D-09 2.54D-06. 62 vectors produced by pass 7 Test12= 5.34D-14 1.00D-09 XBig12= 1.11D-11 1.61D-07. 3 vectors produced by pass 8 Test12= 5.34D-14 1.00D-09 XBig12= 6.97D-14 1.51D-08. 2 vectors produced by pass 9 Test12= 5.34D-14 1.00D-09 XBig12= 4.25D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1072 with 147 vectors. Isotropic polarizability for W= 0.000000 314.18 Bohr**3. 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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 1.10442 0.88477 0.21926 0.19614 0.21827 0.75607 0.51152 0.47716 0.51611 0.40237 0.22792 0.31443 0.16712 -0.21411 -0.30860 -0.12963 -0.06788 0.01899 0.01908 0.01208 0.01167 0.01017 1.10439 0.88479 0.20810 0.19278 0.23501 0.75450 0.50067 0.47790 0.53195 0.39782 0.22511 0.29995 0.18954 -0.30742 -0.31049 0.01660 -0.14694 0.01783 0.01907 0.01425 0.01014 0.01045 1.10440 0.88472 0.22663 0.18830 0.22230 0.75850 0.52980 0.46925 0.51181 0.38970 0.20396 0.30622 0.19233 -0.22514 -0.14557 0.20211 -0.30979 0.01770 0.01639 0.01165 0.01366 0.01200 1.10437 0.88474 0.18164 0.23492 0.22248 0.75462 0.45901 0.53162 0.52213 0.38849 0.35374 0.19231 0.15897 -0.28394 -0.11953 -0.25926 0.04142 0.01639 0.01001 0.02297 0.00912 0.01105 1.10453 0.88459 0.19768 0.20796 0.21810 0.75882 0.47237 0.49658 0.50608 0.41151 0.09106 0.31237 0.14845 0.02510 0.33778 0.11536 0.06426 0.03030 0.03354 0.01588 0.02126 0.01827 1.10466 0.88451 0.18793 0.18223 0.24182 0.76362 0.46814 0.44869 0.53851 0.46309 0.34250 0.05301 0.18776 0.05139 -0.00187 0.22202 0.00222 0.02488 0.01571 0.03864 0.01797 0.01715 1.08448 0.90863 0.32486 0.31115 0.33825 0.98212 0.69112 0.67014 0.71370 0.89022 0.51079 0.49755 0.52820 -0.14560 -0.05661 -0.09856 -0.10015 0.00209 0.00336 0.00246 0.00459 0.00257 1.10441 0.88465 0.21917 0.19121 0.22873 0.75589 0.50315 0.46408 0.51813 0.45724 0.26743 0.32976 0.18622 -0.04545 0.19176 0.06900 0.03699 0.01352 0.01700 0.01223 0.00681 0.00850 1.10441 0.88468 0.21857 0.18978 0.23084 0.75684 0.50447 0.46242 0.52236 0.45384 0.21439 0.28933 0.25951 0.14074 0.03606 0.02618 0.10424 0.01610 0.01406 0.00815 0.01066 0.00971 0.27165 0.49045 0.01291 -0.04912 0.00529 0.00525 0.01402 1.10442 0.88467 0.21595 0.18761 0.23496 0.75759 0.50065 0.45895 0.52823 0.45367 0.27717 0.30702 0.17221 0.20404 0.06705 0.03941 0.03492 0.01643 0.01586 0.01254 0.00668 0.00730 0.27165 0.49062 0.01314 -0.04573 0.01200 0.00705 0.00546 1.10441 0.88464 0.21538 0.18797 0.23576 0.75587 0.49929 0.45984 0.52693 0.46201 0.23726 0.32855 0.22101 -0.11009 -0.03697 0.03598 0.28019 0.01312 0.01768 0.01238 0.00686 0.00775 0.27232 0.48132 0.03193 -0.04029 0.00813 0.00823 0.00839 0.27245 0.48365 0.03658 -0.03235 0.00814 0.00850 0.00819 1.10445 0.88460 0.16848 0.22986 0.23827 0.75939 0.42738 0.52226 0.53121 0.47167 0.35043 0.21999 0.21196 -0.01882 0.02989 0.05487 0.38780 0.01344 0.00934 0.02172 0.00678 0.00744 1.10439 0.88466 0.17321 0.23243 0.23570 0.75472 0.44048 0.52371 0.52792 0.45121 0.34723 0.23790 0.16727 0.09924 0.01867 0.08112 0.12570 0.01623 0.00955 0.01913 0.00798 0.00535 0.27138 0.49013 0.01159 -0.05659 0.00567 0.01317 0.00580 1.10447 0.88461 0.16772 0.23314 0.23288 0.75893 0.42473 0.52382 0.52607 0.47692 0.34300 0.15859 0.28493 -0.04604 -0.02760 -0.00219 0.09716 0.01754 0.00452 0.01705 0.01028 0.01110 0.27297 0.48330 0.02980 -0.04875 0.00563 0.00445 0.01466 1.10440 0.88470 0.17145 0.23607 0.22947 0.74930 0.44010 0.54499 0.52559 0.45236 0.38756 0.18882 0.13034 -0.16723 0.00895 -0.09135 -0.12317 0.01627 0.00919 0.01429 0.00755 0.00611 0.27184 0.47958 0.02065 -0.03420 0.00624 0.01034 0.00806 1.10443 0.88461 0.22780 0.18892 0.22049 0.75776 0.51634 0.46051 0.50852 0.47289 0.17763 0.29799 0.28134 -0.19310 0.27034 0.03278 0.09909 0.01189 0.01411 0.00891 0.01170 0.01124 1.10440 0.88468 0.22834 0.18974 0.22114 0.75578 0.52023 0.46392 0.50883 0.45068 0.25572 0.27811 0.22284 0.24482 0.18942 -0.01547 0.03998 0.01244 0.01728 0.00947 0.01105 0.00836 0.27075 0.48725 -0.00031 -0.05706 0.01137 0.00508 0.00835 1.10436 0.88463 0.22296 0.19479 0.22565 0.75290 0.50884 0.47156 0.51499 0.45712 0.22656 0.33132 0.20421 0.14560 0.06703 0.02704 0.10236 0.01310 0.01669 0.00989 0.00714 0.01069 0.27017 0.48501 0.01660 -0.03226 0.01189 0.00832 0.00531 1.10439 0.88460 0.24367 0.20394 0.18967 0.74974 0.54151 0.49616 0.46677 0.39011 0.22518 0.29906 0.10429 -0.27732 -0.04644 0.06544 -0.06988 0.02115 0.01813 0.01546 0.01460 0.01409 0.27109 0.47960 0.01746 -0.03486 0.00424 0.00749 0.01305 1.13282 0.85381 0.07823 0.19679 0.17800 0.65895 0.18721 0.40680 0.37629 0.40977 0.06863 0.07007 0.09021 0.22142 0.04837 -0.00752 -0.00775 0.02535 0.01755 0.03405 0.01909 0.02216 1.09541 0.89597 0.27308 0.25579 0.25649 0.85831 0.62575 0.60347 0.60426 0.67311 0.42730 0.38919 0.37825 -0.41894 0.00471 -0.00805 -0.00884 0.00855 0.00631 0.00899 0.00922 0.00540 1.10440 0.88478 0.23560 0.16415 0.23622 0.74222 0.55222 0.42024 0.55464 0.53580 0.35203 0.11169 0.34991 0.13772 0.02223 -0.04773 0.03842 0.01098 0.00847 0.00926 0.01915 0.00715 0.27067 0.46595 -0.00092 0.00084 0.01249 0.00351 0.00599 0.27002 0.46844 -0.00371 0.00034 0.00518 0.00490 0.01179 0.26929 0.47053 -0.01797 0.00378 0.00878 0.00400 0.00904 1.10440 0.88473 0.20685 0.22602 0.20332 0.74284 0.49886 0.53415 0.49238 0.53937 0.27904 0.32365 0.24278 0.12170 0.03663 -0.01641 0.01442 0.01143 0.01373 0.00967 0.01410 0.00668 0.27040 0.46137 -0.01154 -0.01072 0.00405 0.00567 0.01199 0.27044 0.46022 -0.01564 -0.00063 0.01251 0.00478 0.00436 0.26937 0.46457 -0.02086 0.01382 0.00404 0.01424 0.00373 1.10420 0.88488 0.21334 0.22514 0.21421 0.72127 0.50786 0.53173 0.50359 0.53385 0.40434 0.33289 0.37956 0.17799 0.08225 -0.06703 0.03314 0.00577 0.00871 0.00619 0.00418 0.00580 0.26755 0.47678 0.02610 0.01545 0.00758 0.01002 0.00604 0.25935 0.47179 0.01566 -0.01959 0.01094 0.00652 0.00759 0.26898 0.47341 0.01660 -0.01486 0.00625 0.00611 0.01232 1.10420 0.88490 0.21245 0.21484 0.22543 0.72273 0.50678 0.50580 0.53373 0.51546 0.36157 0.36251 0.35768 0.15650 0.01441 0.01211 -0.06508 0.00443 0.00717 0.00522 0.00310 0.01059 0.26175 0.47462 0.01858 0.00831 0.00894 0.00588 0.00992 0.26841 0.48094 0.04947 0.00014 0.00670 0.00992 0.00741 0.26885 0.47380 0.04509 -0.00244 0.00835 0.00949 0.00600 0.25872 0.37017 0.01487 -0.26417 0.02520 0.00798 0.00943 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 0.652687 0.674005 0.419075 0.562714 -0.471865 -0.254578 -0.065354 -0.420425 -0.457345 0.249550 -0.487337 0.245811 -0.345813 0.229960 0.214859 -0.632413 -0.463795 0.258836 -0.201635 0.237945 0.274244 0.237489 -0.366215 -0.601776 0.274565 -0.499430 0.234956 0.345686 0.241938 -0.080301 0.056281 -0.449535 0.241453 0.243032 0.252554 -0.490309 0.268773 0.263948 0.251098 -0.813863 0.190492 0.247737 0.231183 -0.656556 0.212007 0.177017 0.190856 0.577794 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 0.652687 0.674005 0.419075 0.562714 -0.471865 -0.254578 -0.065354 -0.205566 -0.207795 -0.241526 -0.115854 -0.394923 -0.204959 0.036310 0.274244 -0.124277 -0.327212 -0.264474 0.345686 -0.080301 0.634075 0.287504 0.293510 -0.144451 -0.076676 1.00000 285.796 71.328 281.199 -24.484 -17.927 375.554 284.200 50.138 279.280 -12.758 -10.262 338.603 -0.0007 -0.0005 0.0002 2.6474 10.9638 17.4567 51.1753 64.9053 84.3895 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 46.9905 64.7554 84.3567 93.1466 131.1917 135.0533 149.3566 153.2624 170.2804 176.1543 197.5715 206.7042 233.5844 250.6591 284.5733 291.7460 306.3763 319.3762 341.9210 350.2453 357.7924 372.6753 380.4445 407.9809 420.6962 447.1253 469.0123 477.1095 488.9302 503.7315 520.9502 543.0069 578.6514 589.9279 599.0971 610.5723 631.1147 644.4342 649.0066 666.5389 680.5831 717.9040 762.1398 776.7667 778.9386 782.9947 792.7277 816.9288 827.4627 843.8019 861.1982 864.8990 887.0011 895.1133 907.7229 933.4538 955.2484 956.3382 965.7746 995.1659 1017.6993 1028.3528 1031.0665 1037.4421 1046.2760 1079.7356 1097.1962 1106.2739 1108.5634 1119.9877 1134.9504 1154.1174 1169.4016 1195.3922 1199.1192 1208.0869 1212.2366 1221.6797 1224.7295 1255.5679 1270.9928 1279.5651 1298.0274 1303.4847 1312.1595 1318.9284 1331.2911 1345.3366 1349.6338 1357.4114 1358.0551 1420.4766 1453.2986 1458.4051 1466.2664 1476.2117 1479.4852 1487.3422 1494.8277 1502.9185 1510.5788 1511.3999 1514.4195 1521.1344 1538.0922 1542.3564 1549.7337 1559.8764 1579.1413 1634.8932 1648.4341 1664.9416 1668.9445 1679.1208 1694.3716 3010.5207 3017.3424 3077.8967 3087.7789 3094.6020 3097.8398 3127.6207 3134.0784 3194.7617 3194.9703 3198.7542 3199.6907 3202.4477 3206.2144 3206.7160 3208.0191 3210.1424 3212.6371 3214.3096 3221.4946 3223.6771 3229.9091 3375.3664 3.3964 4.5338 4.9304 3.8454 3.4050 3.3160 3.7944 3.8596 2.9563 3.0741 1.5077 2.2235 3.8787 2.4602 2.6762 2.7473 3.6155 3.0229 3.0029 4.8154 2.3694 2.1868 1.3703 2.3311 2.3510 1.8672 3.2830 3.6644 2.8186 4.1241 3.9555 3.4857 4.3735 4.1993 3.9074 5.5967 4.7701 4.8418 4.9818 4.8569 1.2401 4.6602 3.4071 2.3310 2.7979 2.1275 1.6796 1.8861 2.3551 3.8429 4.3964 2.0683 2.5452 2.6573 1.4616 2.0000 3.0514 1.4468 1.4389 1.3817 1.3549 1.3240 1.4299 2.2589 3.1738 3.2284 2.1956 1.3803 2.6216 2.1536 2.4385 2.3293 1.7257 1.2913 1.2856 1.6063 1.6769 1.5393 1.7399 2.4794 2.5528 1.7821 1.8058 2.5531 2.3821 3.9386 3.9285 2.2733 1.5109 1.8778 1.8943 1.5806 1.6841 1.2010 1.0926 1.1676 1.1181 1.1251 2.5074 2.2170 1.1403 1.1122 2.4147 1.0850 2.6205 1.0725 1.0943 3.1853 1.0846 5.1936 6.3774 7.0032 7.6017 6.4608 6.7655 1.0499 1.0479 1.0824 1.0804 1.0354 1.0318 1.1018 1.1025 1.1085 1.0881 1.0870 1.1064 1.0900 1.1018 1.0974 1.0912 1.1065 1.0939 1.0938 1.0982 1.0991 1.0980 1.0769 0.0044 0.0112 0.0207 0.0197 0.0345 0.0356 0.0499 0.0534 0.0505 0.0562 0.0347 0.0560 0.1247 0.0911 0.1277 0.1378 0.2000 0.1817 0.2068 0.3480 0.1787 0.1789 0.1169 0.2286 0.2452 0.2199 0.4255 0.4915 0.3970 0.6166 0.6325 0.6056 0.8628 0.8610 0.8263 1.2293 1.1194 1.1847 1.2363 1.2713 0.3384 1.4151 1.1660 0.8287 1.0002 0.7685 0.6219 0.7416 0.9501 1.6121 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