Gaussian 16 GINC-IRENE5751 PENASFRA me_tribenzooxepine_ts1-scan ES64L-G16RevC.02 17-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP Scan # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 guess=tcheck 305.05249999999984 0 1 AuxInfo=1/0/N:40,44,32,36,11,9,17,24,13,8,16,23,19,26,1,2,4,3,21,28,6,5,30,31,7/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1;s3;s4;s5s6;s2;s8;s9;s9;s11;s1s11;s13;s8;s4;s16;s17;s17;s19;s6s19;s16;s3;s23;s24;s24;s26;s5s26;s23;s21;s28;s31;s32;s32;s32;s31;s36;s36;s36;s30;s40;s40;s40;s30;s44;s44;s44;s30;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;2.9295,2.1101,-3.3136;2.9377,3.0133,-2.2888; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_tribenzooxepine_ts1-scan.log nprocshared=128 mem=30GB chk=me_tribenzooxepine_ts1-scan.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=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_ts1-scan The following ModRedundant input section has been read: B 48 49 S 15 -0.043 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 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44 48 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47 49 1.405 1.483 1.3999 1.482 1.3999 1.3976 1.3973 1.3958 1.3979 1.3598 1.3962 1.4167 1.3961 1.3851 1.0842 1.0839 1.3898 1.0841 1.3854 1.0838 1.3849 1.0843 1.085 1.3901 1.0847 1.4014 1.6368 1.3859 1.0837 1.0829 1.3887 1.0821 1.3843 1.4647 1.6406 1.6306 1.2589 1.4904 1.4836 1.0709 1.0901 1.0887 1.0868 1.0889 1.0887 1.0881 1.1 1.0982 1.096 1.0999 1.098 1.0981 1.366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan 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 A89 A90 A91 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 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 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 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 123.1762 118.4311 118.3705 122.8971 119.2415 117.8357 120.5384 121.3298 117.8917 122.7494 119.732 117.4832 121.9826 120.0598 117.7973 117.3571 124.9177 117.6975 115.104 121.5031 119.2307 119.2482 120.0104 119.3885 120.5912 120.4241 119.6701 119.9001 121.7607 118.7543 119.4777 120.143 119.4786 120.3752 119.808 119.9945 120.1974 118.6942 122.8117 118.4896 114.6124 123.8891 121.4985 121.5844 118.9857 119.4284 120.128 120.1323 119.7345 119.9483 118.8731 121.1728 121.215 116.5455 122.1952 112.0038 113.2568 105.3532 110.3316 111.5441 103.9776 111.5983 114.9112 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|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 D125 D126 D127 D128 D129 D130 D131 D132 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 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 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 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 60.1501 118.6673 -6.8935 -119.8877 179.9167 0.7522 0.3706 -178.794 178.0824 -2.7865 -1.0854 178.0457 0.5232 178.0176 179.6432 -2.8623 77.9466 -153.8972 -40.4447 -99.6581 28.4981 141.9505 171.995 -70.6138 48.5419 -60.8548 56.5364 175.6921 54.1837 171.5749 -69.2694 65.3329 -176.3824 -56.0631 -61.1191 57.1657 177.485 179.1586 -62.5566 57.7626 65.7401 -173.6976 -54.8177 -64.2349 56.3274 175.2073 -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|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 5 out of a maximum of 294 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00079 0.00111 0.00150 0.00357 0.00393 0.00606 0.00765 0.01058 0.01219 0.01450 0.01487 0.01680 0.01778 0.01853 0.01899 0.01934 0.02035 0.02084 0.02168 0.02175 0.02181 0.02193 0.02219 0.02231 0.02245 0.02249 0.02257 0.02262 0.02267 0.02278 0.02306 0.02340 0.02397 0.02479 0.02646 0.03303 0.03737 0.04151 0.04905 0.05072 0.05194 0.05545 0.05612 0.05735 0.05864 0.06060 0.06494 0.08841 0.09977 0.11862 0.12303 0.12495 0.13232 0.13860 0.14712 0.15239 0.15533 0.15596 0.15946 0.15966 0.15977 0.15990 0.16008 0.16019 0.16041 0.16068 0.16121 0.16158 0.16309 0.16385 0.16815 0.17193 0.17465 0.17998 0.18416 0.20192 0.21733 0.21992 0.22167 0.22192 0.22310 0.22484 0.22928 0.23399 0.23632 0.24348 0.24428 0.24913 0.25871 0.28828 0.31844 0.32383 0.33103 0.33535 0.33611 0.33872 0.33950 0.34275 0.34534 0.34732 0.34977 0.35048 0.35085 0.35168 0.35274 0.35385 0.35433 0.35502 0.35506 0.35517 0.35531 0.35543 0.35574 0.35652 0.35837 0.36010 0.36277 0.37276 0.38838 0.40039 0.40932 0.41594 0.42255 0.42743 0.43322 0.44837 0.45446 0.45817 0.46133 0.46446 0.46834 0.47114 0.47189 0.47732 0.48281 0.49028 0.49880 0.54298 1.15560 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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-0.01559 3.12787 3.13060 -0.01733 -0.00913 3.12612 -0.00671 3.13823 3.12848 -0.00976 1.22291 -2.83964 -1.34405 -1.92205 0.29858 1.79418 2.92107 -1.32269 0.70510 -0.56338 1.47605 -2.77935 1.86944 -2.37432 -0.34653 1.28260 -2.95178 -0.75583 -1.51904 0.52977 2.72572 1.97868 -2.25570 -0.05976 1.12415 -3.06728 -0.99179 -1.13713 0.95462 3.03011 2.03936 -2.15206 -0.07658 2.99868 -1.19906 0.93459 -1.05539 1.03005 -3.11948 2.06694 -2.13081 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000622 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.127243e-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 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44 48 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47 49 1.4077 1.4825 1.3977 1.4832 1.3976 1.3913 1.3979 1.3952 1.3958 1.3803 1.4002 1.3919 1.3921 1.3864 1.0846 1.0841 1.3902 1.0841 1.3864 1.0846 1.3874 1.0845 1.0842 1.3899 1.0854 1.4007 1.5843 1.3844 1.084 1.084 1.3921 1.0823 1.3935 1.4215 1.5727 1.577 4.3349 1.4661 1.4545 4.1087 1.1002 1.0907 1.0885 1.0911 1.101 1.0909 1.0934 1.1008 1.0922 1.1002 1.0927 1.0937 0.721 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0189 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 A89 A90 A91 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 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 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 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 121.7534 118.936 119.2682 122.0191 119.0147 118.9527 120.221 121.5332 118.2367 120.9105 121.3453 117.7286 118.844 122.5443 118.5646 117.4221 123.721 118.7765 108.4608 121.3612 118.9839 119.6464 119.9558 119.6384 120.4021 120.3851 119.6586 119.9537 121.3907 118.9554 119.6471 120.4732 119.4104 120.0819 119.8648 120.0349 120.0849 118.9489 121.6157 119.4354 116.3939 123.777 119.792 120.2164 119.5226 120.2293 119.8751 120.6923 119.4325 119.2702 120.5201 120.2087 117.7652 118.2993 123.9352 118.5198 117.6433 50.475 120.961 147.7525 84.9662 111.6454 115.0593 51.9481 110.6844 147.3259 101.9716 111.1051 109.1383 110.1138 108.6997 109.2949 108.4339 108.3872 112.9584 110.1583 107.8817 108.2473 109.0764 114.2154 105.596 113.6494 106.6459 109.7449 106.3491 107.1644 113.8641 113.29 106.4123 106.1953 109.3678 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 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 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 1.2471 -177.4024 178.8586 0.2092 -43.7696 134.7596 138.6265 -42.8443 -0.0792 178.971 177.5927 -3.3571 43.5125 -135.3765 -137.8373 43.2738 -0.1736 -179.1126 -178.865 2.196 -2.7333 179.8022 176.1918 -1.2727 178.7559 0.7985 -0.1544 -178.1118 -0.0205 176.6735 -178.6014 -1.9074 -177.4728 0.3921 1.1016 178.9665 -75.3741 102.1923 1.5365 -178.6439 -175.9348 3.8849 77.1301 -99.7328 0.9911 178.7641 177.643 -4.584 -179.2966 0.0021 -0.3646 178.9341 -179.2728 0.1316 0.0227 179.4271 -0.0929 -179.1366 179.3142 0.2705 179.1004 0.5248 1.2499 -177.3257 178.4691 -1.4905 -0.1034 179.937 0.7407 -177.1263 -179.2187 2.9143 -62.4777 136.5157 80.6089 115.2236 -45.783 -101.6898 -178.8366 1.2706 -0.8937 179.2135 179.3701 -0.9937 -0.5231 179.1131 -0.384 179.8074 179.2488 -0.5598 70.0667 -162.7004 -77.0131 -110.1257 17.1073 102.7946 167.3667 -75.7846 40.4009 -32.2796 84.569 -159.2454 107.1111 -136.0403 -19.8547 73.4825 -169.13 -43.3105 -87.0373 30.3501 156.1697 113.3674 -129.2452 -3.4257 64.4061 -175.7454 -56.8286 -65.1563 54.6922 173.6091 116.8466 -123.3049 -4.388 171.8127 -68.7007 53.5495 -60.4691 59.0176 -178.7323 118.4257 -122.0876 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 16 (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. 49 1 No pseudopotential on this center. 49 49 49 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 0 305.05249999999984 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H C H H H C H H H C H H H H H 0.591617 0.496956 0.703226 0.504723 -0.675508 -0.483915 -0.042016 -0.191627 -0.547729 0.228250 -0.520477 0.227473 -0.182114 0.227724 0.220841 -0.466583 -0.743596 0.234290 -0.370554 0.208338 0.714889 0.218175 -0.524201 -0.571568 0.245894 -0.222193 0.178699 -0.060997 0.214755 0.052304 0.151428 -0.276540 0.196906 0.175372 0.187747 -0.351414 0.176407 0.161027 0.195291 -0.704068 0.152127 0.199204 0.209795 -0.647669 0.177640 0.153638 0.202149 0.001980 -0.026096 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 84 85 86 87 88 89 90 91 92 93 O O O O O V V V V V -0.349598 -0.322926 -0.313589 -0.304337 -0.295639 0.020161 0.030671 0.037729 0.040802 0.044433 1.342949 1.276521 1.233288 1.345763 1.466482 1.293929 1.220007 0.402470 0.756700 0.148459 1.003189765308D+03 1.6846 0.3638 0.0974 1.7262 -136.2368 -141.9041 -138.2007 14.0842 -3.3350 -3.2586 2.5437 -3.1236 0.5798 14.0842 -3.3350 -3.2586 -649.1470 -662.2188 307.4891 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-0.000000268 0.000000623 0.000000489 -0.000000573 0.000000219 -0.000000592 0.000000039 0.000000734 -0.000001232 -0.000000154 -0.000000275 -0.000000488 -0.000000401 0.000000419 0.000000145 0.000000474 -0.000000255 -0.000001002 -0.000000297 0.000000533 0.000001832 0.000000853 -0.000000444 -0.000000003 0.000001272 0.000001635 0.000001946 0.000000629 -0.000000110 -0.000000063 -0.000000134 -0.000005999 -0.000001640 -0.000000380 0.000000168 0.000000225 -0.000000613 -0.000000348 0.000001301 0.000001073 0.000001107 -0.000000108 -0.000000310 0.000000497 0.000000526 -0.000001803 -0.000000719 0.000000643 0.000000077 0.000000363 0.000000357 0.000001333 0.000001939 -0.000003576 -0.000000788 0.000000738 0.000000643 -0.000000301 0.000001986 -0.000003733 -0.000002523 -0.000003110 0.000003856 0.000000353 0.000001461 0.000000553 -0.000000377 0.000000446 -0.000000062 -0.000000196 -0.000000217 -0.000001610 0.000000629 -0.000000024 -0.000000074 0.000001112 -0.000000094 0.000002057 0.000000036 -0.000000567 -0.000000759 -0.000000411 -0.000000972 0.000000099 0.000000968 0.000000131 0.000000536 -0.000000490 0.000002689 -0.000005081 0.000000638 -0.000002170 0.000001186 0.000000889 -0.000001006 0.000001753 -0.000000263 -0.000002636 -0.000000475 -0.000001172 -0.000000329 0.000000548 0.000001500 -0.000000417 0.000000431 0.000000176 -0.000000753 0.000001426 0.000001097 -0.000000874 0.000000961 0.013956783 0.005576356 0.012135642 -0.013956836 -0.005576675 -0.012134500 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;48;49/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;;/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBNCHHHCHHHCHHHCHHHH0H0/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;;;/rC:.1239,.2776,.8953;1.0622,.9603,1.6924;2.28,1.5807,1.1163;.3128,.1155,-.5662;2.2022,2.3097,-.0662;.7447,1.1817,-1.3557;.9881,2.3945,-.7175;.8545,1.0321,3.0726;-.2545,.4495,3.6667;-.399,.5289,4.7381;-1.1832,-.2216,2.8793;-2.0607,-.6715,3.3297;-.9892,-.3036,1.509;-1.721,-.8151,.8932;1.57,1.5706,3.6844;.0954,-1.1116,-1.1947;.3279,-1.2565,-2.5548;.1697,-2.218,-3.0301;.7909,-.1786,-3.3001;.9907,-.3183,-4.3578;1.0052,1.0779,-2.7192;-.2243,-1.9632,-.6041;3.5313,1.4353,1.7224;4.6545,2.0047,1.1473;5.6249,1.8725,1.6119;4.5527,2.75,-.0241;5.4442,3.1934,-.4483;3.3193,2.9189,-.6504;3.621,.8458,2.6276;1.4685,2.2941,-3.6226;3.1316,3.667,-1.8445;2.3938,4.909,-1.5941;2.9672,5.5861,-.9434;2.2072,5.4117,-2.5438;1.4356,4.6877,-1.1276;4.3445,3.9337,-2.6016;4.063,4.3791,-3.557;5.025,4.6321,-2.0904;4.8749,3.0017,-2.8023;.4979,3.5208,-3.7859;.9619,4.4032,-4.2348;-.2858,3.1873,-4.4833;-.0121,3.8019,-2.8619;2.6313,2.0364,-4.6563;2.2091,1.4386,-5.4777;3.0291,2.9473,-5.1103;3.455,1.4477,-4.2427;3.7987,-.208,-.9579;3.2778,-.4161,-1.4108; Gaussian 16 GINC-IRENE5751 PENASFRA me_tribenzooxepine_ts1-scan ES64L-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 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;48;49/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;;/rA:49nC3C3C3C3C3C3OC3C3HC3HC3HHC3C3HC3HC3HC3C3HC3HC3HBNCHHHCHHHCHHHCHHHH0H0/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;;;/rC:.1239,.2776,.8953;1.0622,.9603,1.6924;2.28,1.5807,1.1163;.3128,.1155,-.5662;2.2022,2.3097,-.0662;.7447,1.1817,-1.3557;.9881,2.3945,-.7175;.8545,1.0321,3.0726;-.2545,.4495,3.6667;-.399,.5289,4.7381;-1.1832,-.2216,2.8793;-2.0607,-.6715,3.3297;-.9892,-.3036,1.509;-1.721,-.8151,.8932;1.57,1.5706,3.6844;.0954,-1.1116,-1.1947;.3279,-1.2565,-2.5548;.1697,-2.218,-3.0301;.7909,-.1786,-3.3001;.9907,-.3183,-4.3578;1.0052,1.0779,-2.7192;-.2243,-1.9632,-.6041;3.5313,1.4353,1.7224;4.6545,2.0047,1.1473;5.6249,1.8725,1.6119;4.5527,2.75,-.0241;5.4442,3.1934,-.4483;3.3193,2.9189,-.6504;3.621,.8458,2.6276;1.4685,2.2941,-3.6226;3.1316,3.667,-1.8445;2.3938,4.909,-1.5941;2.9672,5.5861,-.9434;2.2072,5.4117,-2.5438;1.4356,4.6877,-1.1276;4.3445,3.9337,-2.6016;4.063,4.3791,-3.557;5.025,4.6321,-2.0904;4.8749,3.0017,-2.8023;.4979,3.5208,-3.7859;.9619,4.4032,-4.2348;-.2858,3.1873,-4.4833;-.0121,3.8019,-2.8619;2.6313,2.0364,-4.6563;2.2091,1.4386,-5.4777;3.0291,2.9472,-5.1103;3.455,1.4477,-4.2427;3.7987,-.208,-.9579;3.2778,-.4161,-1.4108; me_tribenzooxepine_ts1-scan Redundant internal coordinates found in file. (old form). Charge = 0 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 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44 48 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47 49 1.4077 1.4825 1.3977 1.4832 1.3976 1.3913 1.3979 1.3952 1.3958 1.3803 1.4002 1.3919 1.3921 1.3864 1.0846 1.0841 1.3902 1.0841 1.3864 1.0846 1.3874 1.0845 1.0842 1.3899 1.0854 1.4007 1.5843 1.3844 1.084 1.084 1.3921 1.0823 1.3935 1.4215 1.5727 1.577 4.3349 1.4661 1.4545 4.1087 1.1002 1.0907 1.0885 1.0911 1.101 1.0909 1.0934 1.1008 1.0922 1.1002 1.0927 1.0937 0.721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|Scan 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 A89 A90 A91 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 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 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 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 121.7534 118.936 119.2682 122.0191 119.0147 118.9527 120.221 121.5332 118.2367 120.9105 121.3453 117.7286 118.844 122.5443 118.5646 117.4221 123.721 118.7765 108.4608 121.3612 118.9839 119.6464 119.9558 119.6384 120.4021 120.3851 119.6586 119.9537 121.3907 118.9554 119.6471 120.4732 119.4104 120.0819 119.8648 120.0349 120.0849 118.9489 121.6157 119.4354 116.3939 123.777 119.792 120.2164 119.5226 120.2293 119.8751 120.6923 119.4325 119.2702 120.5201 120.2087 117.7652 118.2993 123.9352 118.5198 117.6433 50.475 120.961 147.7525 84.9662 111.6454 115.0593 51.9481 110.6844 147.3259 101.9716 111.1051 109.1383 110.1138 108.6997 109.2949 108.4339 108.3872 112.9584 110.1583 107.8817 108.2473 109.0764 114.2154 105.596 113.6494 106.6459 109.7449 106.3491 107.1644 113.8641 113.29 106.4123 106.1953 109.3678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D125 D126 D127 D128 D129 D130 D131 D132 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 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 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 1.2471 -177.4024 178.8586 0.2092 -43.7696 134.7596 138.6265 -42.8443 -0.0792 178.971 177.5927 -3.3571 43.5125 -135.3765 -137.8373 43.2738 -0.1736 -179.1126 -178.865 2.196 -2.7333 179.8022 176.1918 -1.2727 178.7559 0.7985 -0.1544 -178.1118 -0.0205 176.6735 -178.6014 -1.9074 -177.4728 0.3921 1.1016 178.9665 -75.3741 102.1923 1.5365 -178.6439 -175.9348 3.8849 77.1301 -99.7328 0.9911 178.7641 177.643 -4.584 -179.2966 0.0021 -0.3646 178.9341 -179.2728 0.1316 0.0227 179.4271 -0.0929 -179.1366 179.3142 0.2705 179.1004 0.5248 1.2499 -177.3257 178.4691 -1.4905 -0.1034 179.937 0.7407 -177.1263 -179.2187 2.9143 -62.4777 136.5157 80.6089 115.2236 -45.783 -101.6898 -178.8366 1.2706 -0.8937 179.2135 179.3701 -0.9937 -0.5231 179.1131 -0.384 179.8074 179.2488 -0.5598 70.0667 -162.7004 -77.0131 -110.1257 17.1073 102.7946 167.3667 -75.7846 40.4009 -32.2796 84.569 -159.2454 107.1111 -136.0403 -19.8547 73.4825 -169.13 -43.3105 -87.0373 30.3501 156.1697 113.3674 -129.2452 -3.4257 64.4061 -175.7454 -56.8286 -65.1563 54.6922 173.6091 116.8466 -123.3049 -4.388 171.8127 -68.7007 53.5495 -60.4691 59.0176 -178.7323 118.4257 -122.0876 0.1625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 on scan point 1 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00063 0.00080 0.00121 0.00154 0.00350 0.00398 0.00593 0.00664 0.00951 0.01155 0.01228 0.01351 0.01614 0.01641 0.01774 0.01807 0.01835 0.01926 0.01952 0.01980 0.02018 0.02117 0.02209 0.02280 0.02295 0.02331 0.02384 0.02431 0.02492 0.02520 0.02559 0.02605 0.02732 0.02852 0.02873 0.02892 0.02928 0.03317 0.03610 0.04050 0.04192 0.04437 0.04864 0.04901 0.04916 0.04977 0.05749 0.06205 0.07620 0.09169 0.09754 0.10035 0.10592 0.10668 0.10917 0.11064 0.11246 0.11319 0.11498 0.11898 0.12160 0.12285 0.12340 0.12359 0.12528 0.12631 0.12797 0.12985 0.13409 0.13784 0.15075 0.16167 0.17039 0.17254 0.17466 0.17676 0.18264 0.18576 0.18957 0.19265 0.19325 0.19398 0.19466 0.19583 0.19691 0.20049 0.20119 0.21601 0.23788 0.24135 0.24575 0.25685 0.27048 0.27136 0.28975 0.31335 0.31547 0.31663 0.32273 0.32434 0.32710 0.32880 0.33879 0.33983 0.34264 0.34369 0.34417 0.34474 0.34562 0.35019 0.35395 0.35791 0.35953 0.36073 0.36096 0.36134 0.36180 0.36229 0.36290 0.36337 0.36494 0.37141 0.37548 0.38632 0.39726 0.40324 0.41808 0.42817 0.44028 0.46591 0.47085 0.47275 0.47462 0.47965 0.48179 0.49592 0.51227 0.51578 0.52839 1.03303 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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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 D125 D126 D127 D128 D129 D130 D131 D132 2.66025 2.80155 2.64120 2.80290 2.64117 2.62917 2.64174 2.63660 2.63764 2.60844 2.64596 2.63027 2.63061 2.61994 2.04956 2.04857 2.62716 2.04859 2.61994 2.04956 2.62182 2.04943 2.04887 2.62655 2.05117 2.64698 2.99394 2.61613 2.04837 2.04847 2.63067 2.04529 2.63342 2.68624 2.97203 2.98016 8.19175 2.77056 2.74866 7.76440 2.07910 2.06111 2.05692 2.06186 2.08052 2.06155 2.06616 2.08027 2.06388 2.07904 2.06485 2.06672 1.36251 2.12500 2.07582 2.08162 2.12963 2.07720 2.07612 2.09825 2.12116 2.06362 2.11029 2.11787 2.05475 2.07422 2.13880 2.06934 2.04940 2.15934 2.07304 1.89300 2.11815 2.07666 2.08822 2.09362 2.08808 2.10141 2.10112 2.08844 2.09359 2.11867 2.07616 2.08824 2.10265 2.08410 2.09582 2.09204 2.09500 2.09588 2.07605 2.12259 2.08454 2.03146 2.16032 2.09076 2.09817 2.08606 2.09840 2.09222 2.10648 2.08449 2.08166 2.10347 2.09804 2.05539 2.06471 2.16308 2.06856 2.05326 0.88096 2.11117 2.57877 1.48294 1.94858 2.00816 0.90667 1.93181 2.57132 1.77974 1.93915 1.90482 1.92185 1.89717 1.90756 1.89253 1.89171 1.97150 1.92262 1.88289 1.88927 1.90374 1.99343 1.84300 1.98356 1.86132 1.91541 1.85614 1.87037 1.98730 1.97728 1.85725 1.85346 1.90883 0.02177 -3.09626 3.12167 0.00365 -0.76392 2.35200 2.41949 -0.74777 -0.00138 3.12363 3.09958 -0.05859 0.75944 -2.36277 -2.40571 0.75527 -0.00303 -3.12610 -3.12178 0.03833 -0.04770 3.13814 3.07513 -0.02221 3.11988 0.01394 -0.00270 -3.10864 -0.00036 3.08353 -3.11718 -0.03329 -3.09748 0.00684 0.01923 3.12356 -1.31553 1.78359 0.02682 -3.11792 -3.07064 0.06780 1.34617 -1.74067 0.01730 3.12002 3.10046 -0.08001 -3.12932 0.00004 -0.00636 3.12299 -3.12890 0.00230 0.00040 3.13159 -0.00162 -3.12652 3.12962 0.00472 3.12589 0.00916 0.02181 -3.09492 3.11487 -0.02601 -0.00180 3.14049 0.01293 -3.09144 -3.12796 0.05086 -1.09044 2.38265 1.40689 2.01103 -0.79906 -1.77482 -3.12129 0.02218 -0.01560 3.12787 3.13060 -0.01734 -0.00913 3.12611 -0.00670 3.13823 3.12848 -0.00977 1.22289 -2.83966 -1.34413 -1.92206 0.29858 1.79410 2.92110 -1.32269 0.70513 -0.56339 1.47601 -2.77936 1.86944 -2.37435 -0.34653 1.28251 -2.95188 -0.75591 -1.51909 0.52971 2.72567 1.97863 -2.25575 -0.05979 1.12410 -3.06734 -0.99185 -1.13719 0.95456 3.03005 2.03936 -2.15208 -0.07659 2.99870 -1.19905 0.93461 -1.05538 1.03005 -3.11947 2.06692 -2.13083 0.00284 -0.00015 -0.00008 -0.00003 -0.00003 -0.00002 0.00008 -0.00003 0.00005 -0.00003 -0.00028 -0.00011 -0.00017 -0.00013 0.00003 0.00000 -0.00000 0.00005 -0.00000 0.00002 0.00000 -0.00006 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0.00023 -0.00021 -0.00021 -0.00021 -0.00002 -0.00002 -0.00002 0.00023 0.00023 0.00023 0.00032 0.00032 0.00032 -0.00009 -0.00009 -0.00009 -0.00023 -0.00023 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 2.66025 2.80155 2.64119 2.80290 2.64117 2.62918 2.64174 2.63660 2.63764 2.60843 2.64596 2.63027 2.63062 2.61995 2.04956 2.04857 2.62716 2.04859 2.61995 2.04956 2.62181 2.04943 2.04887 2.62655 2.05117 2.64697 2.99394 2.61613 2.04837 2.04847 2.63067 2.04529 2.63342 2.68622 2.97202 2.98014 8.19156 2.77056 2.74866 7.76515 2.07910 2.06111 2.05692 2.06186 2.08052 2.06155 2.06615 2.08027 2.06388 2.07903 2.06485 2.06672 1.36251 2.12499 2.07583 2.08163 2.12963 2.07720 2.07612 2.09825 2.12115 2.06363 2.11029 2.11786 2.05476 2.07422 2.13880 2.06935 2.04940 2.15933 2.07306 1.89299 2.11815 2.07666 2.08823 2.09362 2.08808 2.10142 2.10112 2.08844 2.09358 2.11866 2.07617 2.08824 2.10265 2.08410 2.09583 2.09204 2.09500 2.09588 2.07605 2.12260 2.08454 2.03147 2.16031 2.09076 2.09817 2.08606 2.09840 2.09222 2.10647 2.08449 2.08165 2.10348 2.09804 2.05539 2.06471 2.16308 2.06854 2.05327 0.88100 2.11120 2.57881 1.48284 1.94860 2.00815 0.90659 1.93181 2.57124 1.77983 1.93916 1.90482 1.92185 1.89717 1.90755 1.89253 1.89172 1.97149 1.92263 1.88290 1.88927 1.90374 1.99344 1.84300 1.98352 1.86135 1.91542 1.85613 1.87040 1.98729 1.97727 1.85725 1.85346 1.90883 0.02175 -3.09627 3.12167 0.00365 -0.76393 2.35201 2.41947 -0.74777 -0.00138 3.12364 3.09959 -0.05858 0.75946 -2.36276 -2.40570 0.75527 -0.00303 -3.12611 -3.12178 0.03832 -0.04771 3.13814 3.07514 -0.02220 3.11988 0.01394 -0.00271 -3.10865 -0.00034 3.08357 -3.11718 -0.03327 -3.09751 0.00683 0.01923 3.12357 -1.31553 1.78359 0.02682 -3.11794 -3.07064 0.06779 1.34616 -1.74069 0.01727 3.11998 3.10045 -0.08003 -3.12931 0.00004 -0.00635 3.12300 -3.12890 0.00230 0.00039 3.13159 -0.00162 -3.12653 3.12962 0.00472 3.12588 0.00915 0.02179 -3.09494 3.11489 -0.02601 -0.00179 3.14049 0.01294 -3.09140 -3.12795 0.05089 -1.09042 2.38260 1.40697 2.01103 -0.79914 -1.77477 -3.12128 0.02218 -0.01559 3.12787 3.13060 -0.01734 -0.00913 3.12612 -0.00671 3.13823 3.12848 -0.00976 1.22290 -2.83964 -1.34403 -1.92206 0.29858 1.79420 2.92106 -1.32270 0.70509 -0.56336 1.47607 -2.77933 1.86934 -2.37441 -0.34662 1.28256 -2.95181 -0.75587 -1.51910 0.52971 2.72565 1.97865 -2.25572 -0.05978 1.12416 -3.06727 -0.99178 -1.13713 0.95462 3.03011 2.03936 -2.15206 -0.07658 2.99867 -1.19908 0.93458 -1.05540 1.03005 -3.11948 2.06694 -2.13081 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000831 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.312310e-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 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 11 11 13 16 16 17 17 19 19 21 23 23 24 24 26 26 28 30 30 30 31 31 31 32 32 32 36 36 36 40 40 40 44 44 44 48 2 4 13 3 8 5 23 6 16 7 28 7 21 9 15 10 11 12 13 14 17 22 18 19 20 21 30 24 29 25 26 27 28 31 40 44 48 32 36 49 33 34 35 37 38 39 41 42 43 45 46 47 49 1.4077 1.4825 1.3977 1.4832 1.3976 1.3913 1.3979 1.3952 1.3958 1.3803 1.4002 1.3919 1.3921 1.3864 1.0846 1.0841 1.3902 1.0841 1.3864 1.0846 1.3874 1.0845 1.0842 1.3899 1.0854 1.4007 1.5843 1.3844 1.084 1.084 1.3921 1.0823 1.3935 1.4215 1.5727 1.577 4.3349 1.4661 1.4545 4.1087 1.1002 1.0907 1.0885 1.0911 1.101 1.0909 1.0934 1.1008 1.0922 1.1002 1.0927 1.0937 0.721 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0189 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 A89 A90 A91 2 2 4 1 1 3 2 2 5 1 1 6 3 3 7 4 4 7 5 2 2 9 8 8 10 9 9 12 1 1 11 4 4 17 16 16 18 17 17 20 6 6 19 3 3 24 23 23 25 24 24 27 5 5 26 21 21 21 40 40 44 28 28 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 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 48 44 48 48 32 36 49 36 49 49 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 121.7534 118.936 119.2682 122.0191 119.0147 118.9527 120.221 121.5332 118.2367 120.9105 121.3453 117.7286 118.844 122.5443 118.5646 117.4221 123.721 118.7765 108.4608 121.3612 118.9839 119.6464 119.9558 119.6384 120.4021 120.3851 119.6586 119.9537 121.3907 118.9554 119.6471 120.4732 119.4104 120.0819 119.8648 120.0349 120.0849 118.9489 121.6157 119.4354 116.3939 123.777 119.792 120.2164 119.5226 120.2293 119.8751 120.6923 119.4325 119.2702 120.5201 120.2087 117.7652 118.2993 123.9352 118.5198 117.6433 50.475 120.961 147.7525 84.9662 111.6454 115.0593 51.9481 110.6844 147.3259 101.9716 111.1051 109.1383 110.1138 108.6997 109.2949 108.4339 108.3872 112.9584 110.1583 107.8817 108.2473 109.0764 114.2154 105.596 113.6494 106.6459 109.7449 106.3491 107.1644 113.8641 113.29 106.4123 106.1953 109.3678 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 4 4 13 13 2 2 13 13 2 2 4 4 1 1 8 8 1 1 3 3 2 2 23 23 2 2 5 5 1 1 16 16 1 1 6 6 3 28 3 3 7 7 4 21 4 4 7 7 2 2 15 15 8 8 10 10 9 9 12 12 4 4 22 22 16 16 18 18 17 17 20 20 6 6 6 19 19 19 3 3 29 29 23 23 25 25 24 24 27 27 5 5 5 26 26 26 21 21 21 44 44 44 48 48 48 21 21 21 40 40 40 48 48 48 28 28 28 36 36 36 49 49 49 28 28 28 32 32 32 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 4 4 4 4 13 13 13 13 3 3 3 3 8 8 8 8 5 5 5 5 23 23 23 23 6 6 6 6 16 16 16 16 7 7 28 28 28 28 7 7 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 30 30 30 30 30 30 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 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 48 40 44 48 25 26 25 26 27 28 27 28 5 31 5 31 32 36 49 32 36 49 41 42 43 41 42 43 41 42 43 45 46 47 45 46 47 45 46 47 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 1.2471 -177.4024 178.8586 0.2092 -43.7696 134.7596 138.6265 -42.8443 -0.0792 178.971 177.5927 -3.3571 43.5125 -135.3765 -137.8373 43.2738 -0.1736 -179.1126 -178.865 2.196 -2.7333 179.8022 176.1918 -1.2727 178.7559 0.7985 -0.1544 -178.1118 -0.0205 176.6735 -178.6014 -1.9074 -177.4728 0.3921 1.1016 178.9665 -75.3741 102.1923 1.5365 -178.6439 -175.9348 3.8849 77.1301 -99.7328 0.9911 178.7641 177.643 -4.584 -179.2966 0.0021 -0.3646 178.9341 -179.2728 0.1316 0.0227 179.4271 -0.0929 -179.1366 179.3142 0.2705 179.1004 0.5248 1.2499 -177.3257 178.4691 -1.4905 -0.1034 179.937 0.7407 -177.1263 -179.2187 2.9143 -62.4777 136.5157 80.6089 115.2236 -45.783 -101.6898 -178.8366 1.2706 -0.8937 179.2135 179.3701 -0.9937 -0.5231 179.1131 -0.384 179.8074 179.2488 -0.5598 70.0667 -162.7004 -77.0131 -110.1257 17.1073 102.7946 167.3667 -75.7846 40.4009 -32.2796 84.569 -159.2454 107.1111 -136.0403 -19.8547 73.4825 -169.13 -43.3105 -87.0373 30.3501 156.1697 113.3674 -129.2452 -3.4257 64.4061 -175.7454 -56.8286 -65.1563 54.6922 173.6091 116.8466 -123.3049 -4.388 171.8127 -68.7007 53.5495 -60.4691 59.0176 -178.7323 118.4257 -122.0876 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 1 0.000000 1.407744 0.000000 2.529000 1.483229 0.000000 1.482515 2.525118 2.974476 0.000000 3.061539 2.492604 1.391299 2.938389 0.000000 2.503922 3.072532 2.937197 1.395226 2.249304 0.000000 2.798050 2.805336 2.386201 2.381746 1.380325 1.391878 0.000000 2.417397 1.397649 2.482026 3.791366 3.647028 4.432198 4.029773 0.000000 2.802387 2.427441 3.769350 4.283751 4.840459 5.172881 4.954619 1.386414 0.000000 3.886389 3.405551 4.626141 5.367799 5.746211 6.234482 5.930308 2.144357 1.084058 0.000000 2.427803 2.801337 4.283770 3.771388 5.152144 4.860209 4.949356 2.400253 1.390232 2.152511 0.000000 3.405805 3.885336 5.367818 4.629319 6.212216 5.766904 5.922446 3.386228 2.152340 2.487169 1.084069 0.000000 1.397661 2.416428 3.793774 2.485429 4.415372 3.663209 4.018330 2.761889 2.400500 3.386518 1.386415 2.144345 0.000000 2.144186 3.396535 4.668795 2.670614 5.106455 3.889005 4.498347 3.846392 3.382559 4.282189 2.141512 2.464192 1.084581 0.000000 3.397429 2.144481 2.664522 4.665376 3.874708 5.122053 4.516050 1.084580 2.141503 2.464211 3.382358 4.281933 3.846379 4.930818 0.000000 2.509759 3.682743 4.166780 1.395780 4.173429 2.388948 3.649339 4.835472 5.117863 6.175283 4.361735 5.031137 3.023141 2.783278 5.759761 0.000000 3.781298 4.846825 5.033657 2.416040 4.735392 2.748938 4.140222 6.097776 6.477370 7.543385 5.734471 6.377644 4.376906 4.035034 6.961578 1.387406 0.000000 4.651822 5.761970 6.006417 3.396626 5.780684 3.833138 5.224334 6.948098 7.221018 8.259238 6.382634 6.914737 5.060845 4.575569 7.835834 2.144414 1.084215 0.000000 4.272521 5.127912 4.981696 2.790964 4.317571 2.373489 3.650966 6.487038 7.072741 8.156581 6.487278 7.233861 5.129550 4.929394 7.242296 2.405649 1.389909 2.148998 0.000000 5.357381 6.184212 5.935853 3.876108 5.176089 3.365037 4.539955 7.553378 8.156750 9.240409 7.557233 8.278485 6.191938 5.930736 8.281393 3.381757 2.137866 2.458816 1.085431 0.000000 3.805456 4.413498 4.072966 2.457835 3.160479 1.392060 2.395962 5.793967 6.539198 7.608208 6.149911 7.003479 4.874817 4.905591 6.447374 2.818813 2.436194 3.414332 1.400719 2.152798 0.000000 2.718613 3.933920 4.668092 2.147335 4.943173 3.375576 4.524656 4.863551 4.905284 5.897516 4.010872 4.529402 2.793696 2.408374 5.839451 1.084512 2.146962 2.470981 3.388802 4.274598 3.902985 0.000000 3.692531 2.514571 1.397950 4.163919 2.393818 4.159851 3.652542 3.025052 4.368532 5.036168 5.129333 6.188059 4.848097 5.773908 2.777476 5.177041 5.983508 6.872704 5.944772 6.819008 5.122218 5.573798 0.000000 4.855161 3.780548 2.412215 5.035396 2.753076 4.714748 4.131780 4.369538 5.732709 6.372555 6.483423 7.551049 6.108201 6.975825 4.017389 5.998472 6.562059 7.442839 6.282795 7.008972 5.396881 6.527975 1.384396 0.000000 5.772226 4.653732 3.393982 6.004140 3.836966 5.753313 5.215209 5.059356 6.388624 6.918511 7.234776 8.275948 6.963656 7.855049 4.563841 6.881696 7.430414 8.248685 7.190462 7.868480 6.382163 7.337384 2.141644 1.084004 0.000000 5.154782 4.281663 2.798649 5.021024 2.391740 4.328210 3.648719 5.120275 6.482486 7.220146 7.082386 8.166432 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0.000000 0.3437829 0.2122714 0.1569849 1 -1007.53327518 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.71D+02 4.22D+00. AX will form 48 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 1.45D+01 3.62D-01. 147 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 4.47D-01 7.94D-02. 147 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 4.81D-03 7.26D-03. 147 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 4.36D-05 5.80D-04. 147 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 3.37D-07 3.86D-05. 141 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.32D-09 2.73D-06. 70 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.50D-11 2.87D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 9.70D-14 1.89D-08. 3 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 6.11D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1099 with 150 vectors. Isotropic polarizability for W= 0.000000 328.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 84 85 86 87 88 89 90 91 92 93 O O O O O V V V V V -0.349598 -0.322926 -0.313589 -0.304337 -0.295639 0.020161 0.030671 0.037729 0.040802 0.044433 1.342949 1.276521 1.233288 1.345763 1.466482 1.293929 1.220007 0.402469 0.756700 0.148459 1.003189765475D+03 PT207308S 2023-01-18T05:01:54.000 -10.30819 -10.30794 -10.30756 -10.30522 -10.30316 -10.30132 -10.29374 -10.29316 -10.29306 -10.29267 -10.29263 -10.29218 -10.29204 -10.29170 -10.29079 -10.28787 -10.27258 -10.24557 -10.24207 -6.84434 -1.18619 -1.05228 -0.98353 -0.96937 -0.95047 -0.89048 -0.88209 -0.86415 -0.84112 -0.83789 -0.81814 -0.81165 -0.80003 -0.76833 -0.75921 -0.74065 -0.72746 -0.70362 -0.68890 -0.68189 -0.66966 -0.62834 -0.62165 -0.59880 -0.58752 -0.58028 -0.56944 -0.56062 -0.55798 -0.54909 -0.54229 -0.53948 -0.53438 -0.52121 -0.51799 -0.51206 -0.51017 -0.49928 -0.49234 -0.48265 -0.47767 -0.47719 -0.46909 -0.46620 -0.46432 -0.46277 -0.45625 -0.45519 -0.45360 -0.44714 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0.00633 1.10436 0.88486 0.19900 0.22440 0.21404 0.73874 0.48408 0.52881 0.50944 0.49272 0.21131 0.35447 0.30439 0.08663 -0.04282 0.01028 -0.01885 0.01284 0.01618 0.00919 0.00906 0.01827 0.27376 0.47501 0.04326 0.01008 0.00409 0.00621 0.01118 0.27230 0.47919 0.06643 0.00008 0.00702 0.00804 0.00592 0.27334 0.47203 0.02747 0.01058 0.00583 0.01093 0.00452 1.10422 0.88487 0.21858 0.22081 0.21158 0.72826 0.51801 0.52078 0.50157 0.49434 0.37341 0.34868 0.37665 0.17303 0.01245 -0.01967 0.00476 0.00378 0.00962 0.00682 0.00425 0.00728 0.27039 0.48366 0.05814 0.01172 0.00699 0.01071 0.00626 0.26355 0.48319 0.04203 -0.01255 0.00990 0.00657 0.00810 0.26912 0.47359 0.04560 -0.02237 0.00713 0.00593 0.01122 1.10422 0.88488 0.21989 0.21235 0.21841 0.72704 0.52070 0.50094 0.51875 0.50090 0.35098 0.36566 0.37293 0.15105 -0.04252 0.00670 0.00334 0.00245 0.00747 0.00867 0.00337 0.00951 0.26414 0.48244 0.05788 -0.00689 0.00703 0.00752 0.01023 0.27042 0.48151 0.06290 0.00756 0.00652 0.01050 0.00695 0.26892 0.47748 0.04262 -0.01505 0.00976 0.00724 0.00688 0.26542 0.50458 0.20720 0.00966 0.00527 0.00129 0.00460 0.26510 0.48991 0.25380 0.00617 0.00616 0.00085 0.00410 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 49 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 H 0.591617 0.496956 0.703226 0.504723 -0.675508 -0.483915 -0.042016 -0.191627 -0.547729 0.228250 -0.520477 0.227473 -0.182114 0.227724 0.220841 -0.466583 -0.743596 0.234290 -0.370553 0.208338 0.714889 0.218175 -0.524201 -0.571568 0.245894 -0.222193 0.178699 -0.060997 0.214755 0.052303 0.151428 -0.276540 0.196906 0.175372 0.187747 -0.351414 0.176407 0.161027 0.195291 -0.704068 0.152127 0.199204 0.209795 -0.647669 0.177640 0.153638 0.202149 0.001980 -0.026096 -0.00000 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 0.591617 0.496956 0.703226 0.504723 -0.673528 -0.510011 -0.042016 0.029215 -0.319479 -0.293004 0.045610 -0.248407 -0.509306 -0.162215 0.714889 -0.309446 -0.325675 -0.043494 -0.060997 0.052303 0.151428 0.283486 0.181310 -0.142942 -0.114242 -0.00000 309.537 63.364 289.283 -19.435 -27.168 385.635 302.672 42.682 286.351 -9.208 -15.901 351.103 -842.5838 -811.7623 -5.1259 -0.0006 -0.0005 -0.0004 4.0763 7.3007 29.2854 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -842.5454 -811.6774 29.2750 63.1661 78.8517 102.7976 107.6640 116.3280 131.6172 142.5010 153.5310 163.7287 169.3764 183.3133 185.5001 209.5056 229.3082 251.4890 254.5958 273.2169 281.9295 302.5767 309.6735 325.5766 336.2828 352.0822 358.4619 374.4686 383.0132 400.6775 425.9699 441.8401 461.8838 487.0645 503.5830 530.3390 551.4742 571.6725 588.3828 609.4171 615.8055 618.9197 644.4213 658.7217 663.4244 690.7160 704.4947 767.0301 770.3996 779.9533 783.3103 795.4144 821.5985 829.7942 850.7206 858.8305 862.4352 872.3035 884.3314 906.5357 924.1873 928.5344 949.4719 989.3244 990.2586 1003.7229 1010.7514 1019.8654 1043.6071 1075.0157 1081.9265 1100.9392 1108.6193 1118.0947 1129.9470 1134.7040 1148.6708 1163.3060 1189.7925 1192.0975 1199.9834 1213.3446 1225.5961 1234.9490 1245.6091 1269.7172 1271.3208 1296.2009 1299.9113 1322.1497 1330.5470 1332.7327 1335.6303 1337.5892 1347.1450 1370.6359 1446.7957 1448.1942 1456.7075 1460.7278 1466.2704 1475.6975 1481.0927 1493.3544 1499.6703 1499.8692 1507.3613 1516.3360 1518.4703 1525.3131 1533.5694 1547.0521 1632.6733 1642.0084 1660.0708 1667.3134 1673.2795 1682.2328 2984.2280 2994.1841 3012.1632 3017.4559 3085.8922 3088.2167 3101.5538 3117.3085 3127.2012 3134.6580 3149.1454 3170.9517 3180.4675 3186.3486 3192.0778 3193.4205 3194.6985 3203.1643 3209.4431 3209.6087 3214.9604 3226.7328 4770.4508 1.0079 1.0080 3.4961 4.4272 4.0897 1.4183 2.3008 2.7609 4.2238 3.9427 2.0163 1.1964 1.8215 1.8912 1.8322 2.9660 1.5115 3.1486 3.6563 2.5953 1.1162 2.8042 1.8220 1.7521 3.8081 4.3642 4.0760 1.1207 2.8192 3.7403 3.5505 3.4598 3.6174 3.5224 4.4935 3.9570 3.7469 4.3237 4.0501 4.5347 4.5425 6.5542 5.1235 4.8969 4.8530 1.2248 5.6594 3.2223 2.3808 1.4987 2.1420 1.8401 2.2112 2.9190 4.2024 1.6439 2.4965 5.1637 5.4598 1.4706 1.9260 1.4282 1.4212 2.0925 1.8502 1.3229 1.3348 1.3127 4.1041 1.7401 2.0794 2.6080 2.3471 1.8065 1.3758 2.3301 2.4673 1.6137 1.4248 1.1360 1.3945 1.4123 2.0290 3.1890 3.0018 2.4180 2.6978 1.6351 3.4087 3.1314 4.0048 1.6413 2.7057 1.5786 2.8509 3.3427 1.2656 1.1535 1.6150 1.1492 1.0809 1.1980 1.0700 1.8634 1.9980 1.4551 1.2965 1.1709 2.3061 1.7626 1.2684 3.0252 5.6577 5.7110 6.9547 7.4856 7.3795 6.8746 1.0545 1.0545 1.0471 1.0456 1.0859 1.0859 1.0789 1.0805 1.1026 1.1018 1.1043 1.1031 1.0869 1.0859 1.0895 1.0884 1.0895 1.0941 1.0975 1.0943 1.0991 1.0939 1.0078 0.4216 0.3913 0.0018 0.0104 0.0150 0.0088 0.0157 0.0220 0.0431 0.0472 0.0280 0.0189 0.0308 0.0374 0.0371 0.0767 0.0468 0.1173 0.1396 0.1141 0.0523 0.1513 0.1029 0.1094 0.2537 0.3187 0.3086 0.0926 0.2437 0.3538 0.3796 0.3980 0.4547 0.4923 0.6714 0.6557 0.6714 0.8325 0.8261 0.9923 1.0149 1.4792 1.2536 1.2519 1.2585 0.3443 1.6549 1.1170 0.8325 0.5372 0.7743 0.6859 0.8794 1.1842 1.7920 0.7144 1.0940 2.3150 2.5157 0.7121 0.9692 0.7255 0.7549 1.2067 1.0690 0.7853 0.8035 0.8044 2.6336 1.1848 1.4341 1.8624 1.6996 1.3306 1.0350 1.7676 1.9181 1.2867 1.1883 0.9512 1.1831 1.2250 1.7957 2.8655 2.7441 2.2968 2.5690 1.6186 3.3936 3.2252 4.1773 1.7176 2.8438 1.6640 3.0483 3.6999 1.5608 1.4253 2.0192 1.4447 1.3692 1.5372 1.3829 2.4485 2.6475 1.9287 1.7357 1.5862 3.1328 2.4162 1.7575 4.2659 8.8856 9.0722 11.2923 12.2607 12.1735 11.4623 5.5329 5.5702 5.5974 5.6093 6.0923 6.1018 6.1151 6.1864 6.3529 6.3785 6.4522 6.5349 6.4778 6.4959 6.5408 6.5398 6.5512 6.6143 6.6605 6.6420 6.6932 6.7108 13.5131 0.0033 0.2538 0.1778 0.1776 2.8218 0.2132 0.1877 0.8573 1.7805 4.9819 0.7170 0.2104 0.5366 0.5473 0.7286 1.1923 0.4039 0.0355 1.0543 0.7390 0.0723 5.3929 2.4898 0.1412 2.0057 0.4394 4.3960 0.7999 5.3993 12.8431 7.5209 4.6451 6.7136 3.4421 2.7534 2.1678 0.4691 6.0852 3.6612 1.7445 5.2847 5.4928 0.7305 6.1029 8.6275 1.8220 0.9094 27.5322 33.4546 52.4041 40.8148 46.6820 16.0436 23.6788 8.1825 7.1280 2.3829 3.0217 17.4739 0.0980 71.4697 0.2541 3.0999 36.5668 25.1770 0.8008 0.8549 0.0002 11.5164 14.2843 1.1354 64.9693 27.0032 15.1518 5.1726 18.2726 25.7640 26.9038 15.0595 1.1928 9.9745 22.0551 29.3475 85.4882 46.0127 60.7520 87.3185 2.6680 7.0851 2.4739 12.7369 85.4402 24.0567 113.6103 30.9241 31.0922 45.0933 5.4263 95.9379 15.0426 0.6255 4.9617 13.0219 18.9160 6.9742 15.1973 13.7777 62.4469 10.8016 23.4494 75.0130 5.4361 2.1496 21.3162 14.4020 8.9426 9.6072 13.5771 87.3887 126.9759 7.8138 11.5578 8.5343 48.0385 25.7149 32.0243 28.4762 29.0987 28.1620 13.2167 4.4167 2.0897 13.5472 11.0614 1.8447 13.5119 27.3190 13.1872 28.6499 9.0310 7.4174 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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