Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 55 55 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 564.5100000000001 -2 1 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;12;13;14;15;16;17;5;6;7;8;9;10;11;1;2;3;4;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55nS0S0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.167,.986,-2.207;-2.902,-.383,-.05;-5.566,-1.755,.44;4.017,-3.59,1.675;2.483,2.256,2.067;-1.168,3.18,2.074;-.687,1,2.57;5.389,1.364,1.056;6.785,.74,-1.648;-10.07,-2.597,-.584;-8.346,-1.799,-1.828;1.065,2.129,.187;3.812,1.048,-.654;6.517,-.553,-1.177;-5.326,.755,-.128;5.8,-2.981,-.096;5.646,-5.282,.427;1.633,2.359,-1.129;3.014,2.256,-.445;2.213,2.249,.888;-.252,1.885,.407;-1.088,1.548,-.603;-.62,1.314,-2.038;-2.576,1.341,-.452;-.716,1.94,1.802;4.914,.737,.123;5.575,-.555,-.284;-4.666,-.354,.068;5.171,-1.836,.305;-6.997,-.816,.335;-6.672,.488,.025;4.189,-1.939,1.243;-8.315,-1.439,.566;-7.627,1.602,-.151;5.268,-3.984,.568;-8.88,-1.964,-.738;7.82,.651,-2.615;1.406,3.357,-1.523;3.623,3.16,-.57;-.879,2.186,-2.649;-1.129,.445,-2.468;3.56,.403,-1.399;-2.975,1.984,.34;-3.092,1.627,-1.377;3.571,-1.176,1.696;-8.243,-2.274,1.273;-9.021,-.707,.974;-8.147,1.815,.788;-7.113,2.516,-.465;-8.372,1.358,-.915;7.505,.025,-3.455;8.73,.244,-2.161;8.034,1.657,-2.987;6.38,-5.558,-.216;5.208,-6.027,.959; g16 /usr/local/g16/l1.exe "/home/student/Silvia/cefodizime_-2/geom/Gau-782776.inp" -scrdir="/home/student/Silvia/cefodizime_-2/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 29 30 30 31 32 33 33 33 34 34 34 37 37 37 18 23 24 28 28 30 32 35 20 25 25 26 14 37 36 36 18 20 21 19 26 42 27 28 31 29 35 35 54 55 19 38 20 39 22 25 23 24 40 41 43 44 27 29 32 31 33 34 45 36 46 47 48 49 50 51 52 53 1.8068 1.8247 1.8 1.7682 1.7062 1.7148 1.7152 1.7163 1.2095 1.3475 1.2142 1.2203 1.402 1.4192 1.3567 1.2249 1.4517 1.3504 1.3574 1.4628 1.3838 1.0171 1.298 1.3053 1.3807 1.3666 1.3153 1.3593 1.0141 1.0148 1.5445 1.0967 1.5552 1.0971 1.3537 1.4712 1.5274 1.5099 1.0958 1.0951 1.0954 1.0971 1.5073 1.4667 1.3619 1.3792 1.476 1.4778 1.0813 1.515 1.0965 1.0958 1.0943 1.0946 1.0946 1.0939 1.0954 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 18 24 28 32 14 18 18 20 19 19 26 9 28 29 35 35 54 1 1 1 12 12 19 13 13 13 18 18 20 5 5 12 12 12 22 21 21 23 1 1 1 22 22 40 2 2 2 22 22 43 6 6 7 8 8 13 14 14 26 2 2 3 16 16 27 3 3 31 15 15 30 4 4 29 30 30 30 36 36 46 31 31 31 48 48 49 4 4 16 10 10 11 9 9 9 51 51 52 1 2 3 4 9 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 23 28 30 35 37 20 21 21 26 42 42 27 31 35 54 55 55 12 19 38 19 38 38 18 20 39 20 39 39 12 19 19 22 25 25 23 24 24 22 40 41 40 41 41 22 43 44 43 44 44 7 21 21 13 27 27 26 29 29 3 15 15 27 32 32 31 33 33 30 34 34 29 45 45 36 46 47 46 47 47 48 49 50 49 50 50 16 17 17 11 33 33 51 52 53 52 53 53 93.4818 100.3626 88.6937 89.165 108.0879 97.1159 123.714 139.17 122.6713 119.5495 117.7789 111.7947 108.178 107.7361 121.8002 121.7776 116.4222 108.6367 116.3695 115.0743 86.4349 112.8842 113.8815 118.6571 113.5614 111.1831 85.3749 113.0106 112.7843 134.1274 136.0958 89.6168 121.5349 116.9353 121.4661 123.3579 124.6188 112.0187 114.4955 108.8368 106.0334 109.2393 110.3693 107.6187 109.3977 109.5583 110.6579 110.5361 110.0869 106.5741 126.3508 109.3653 124.2839 128.5936 118.435 112.9713 120.1798 118.5248 121.2944 121.8244 120.5531 117.6225 119.1554 118.0747 122.7699 109.5636 120.2953 130.1411 115.942 118.099 125.9589 108.5765 121.0885 130.3349 110.1556 111.328 110.5871 108.3958 108.1611 108.1161 110.5857 111.109 110.7872 107.8638 108.5947 107.7879 116.4476 119.2635 124.2888 123.11 113.0234 123.8242 110.4311 110.2884 108.4668 110.1727 108.7549 108.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 18 18 18 28 28 28 24 24 30 30 28 28 35 35 32 32 37 14 14 14 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 42 42 42 19 19 42 42 9 9 31 31 28 28 35 35 29 29 54 54 55 55 1 1 1 12 12 12 38 38 38 13 13 18 18 39 39 12 12 25 25 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 8 8 13 13 14 14 26 26 16 16 27 27 3 3 33 33 3 3 3 31 31 31 15 15 15 30 30 30 30 30 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 18 18 18 23 23 23 24 24 24 28 28 28 28 30 30 32 32 35 35 14 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 28 28 31 31 29 29 35 35 35 35 35 35 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 32 32 32 32 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 36 36 36 36 12 19 38 22 40 41 22 43 44 3 15 2 15 31 33 29 45 16 17 27 51 52 53 1 19 38 1 19 38 5 19 5 19 22 25 22 25 18 20 39 18 20 39 8 27 8 27 26 29 2 3 30 34 27 32 4 17 4 16 4 16 13 20 39 13 20 39 13 20 39 5 12 5 12 5 12 23 24 23 24 6 7 6 7 1 40 41 1 40 41 2 43 44 2 43 44 14 29 14 29 16 32 16 32 4 45 4 45 15 34 15 34 36 46 47 36 46 47 48 49 50 48 49 50 10 11 10 11 10 11 61.0321 156.4227 -66.6213 -46.684 75.8659 -168.6163 -179.9774 58.7055 -58.5184 -179.9792 -0.0633 179.9711 0.0528 0.0056 -179.9798 0.0446 179.973 -0.041 179.9987 -179.9649 60.8998 -61.1093 179.9865 126.3196 9.6635 -104.7921 -53.6187 -170.2748 75.2696 174.6275 -9.5783 -5.451 170.3431 14.7592 -168.1027 -165.1471 11.991 -166.0278 -68.0912 60.3783 14.18 112.1166 -119.4139 0.0204 -179.8664 179.8161 -0.0707 0.0796 179.7161 179.9886 -0.0919 0.0955 179.985 179.9737 0.0151 0.0229 179.981 179.9592 0.0023 0.0237 -179.9333 -3.0181 -117.3994 129.7856 106.0374 -8.3439 -121.1589 -140.4769 105.1418 -7.6732 65.2881 -110.3581 -175.3967 8.957 -62.3557 121.998 4.5974 -176.2467 -172.4111 6.7448 92.8996 -87.1479 -89.9602 89.9922 18.9372 -103.3943 138.4706 -160.3136 77.355 -40.7801 -89.6284 31.0953 148.5683 89.6111 -149.6652 -32.1922 -90.2519 90.1219 89.6475 -89.9787 0.3738 -179.6696 -179.994 -0.0374 -0.0444 -179.964 179.9986 0.079 -0.0595 -179.9391 179.924 0.0444 -90.0241 30.2538 150.468 89.9939 -149.7283 -29.514 -115.466 4.2859 124.0754 64.4113 -175.8369 -56.0473 177.5548 -4.7552 55.5245 -126.7854 -61.4738 116.2163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 55 1.00e+00 60 F Berny optimization. local minimum Step number 66 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00066 0.00184 0.00276 0.00390 0.00488 0.00535 0.00620 0.00802 0.00830 0.00897 0.01020 0.01241 0.01337 0.01382 0.01436 0.01494 0.01511 0.01616 0.01745 0.01796 0.01828 0.02097 0.02133 0.02215 0.02227 0.02364 0.02383 0.02579 0.02741 0.03017 0.03203 0.03487 0.03768 0.04068 0.04394 0.04564 0.04922 0.05088 0.05126 0.05641 0.06262 0.06381 0.06790 0.07158 0.07254 0.07442 0.07476 0.07614 0.07954 0.08075 0.09115 0.10169 0.10687 0.10736 0.10895 0.11667 0.12042 0.12390 0.13066 0.14033 0.14237 0.15700 0.15746 0.15880 0.15949 0.16006 0.16020 0.16032 0.16063 0.16131 0.16154 0.18564 0.19859 0.20959 0.21248 0.21603 0.22323 0.22782 0.23237 0.23644 0.23892 0.24086 0.24171 0.24598 0.24766 0.24876 0.24944 0.25013 0.25052 0.25189 0.25319 0.25380 0.25615 0.25761 0.25990 0.26394 0.26621 0.26776 0.27214 0.27485 0.28749 0.28984 0.29505 0.29524 0.31083 0.31213 0.31352 0.32931 0.33301 0.33610 0.33749 0.33917 0.34014 0.34071 0.34115 0.34133 0.34188 0.34201 0.34222 0.34246 0.34261 0.34292 0.34355 0.34365 0.34393 0.34557 0.34806 0.35108 0.35509 0.35890 0.36006 0.36899 0.36934 0.40091 0.40899 0.42508 0.44876 0.44975 0.45283 0.46214 0.47355 0.47782 0.48650 0.49700 0.50146 0.50806 0.51021 0.52605 0.54573 0.56094 0.60642 0.63462 0.68189 0.71217 0.81709 0.94012 0.95680 1.01395 -2.55254942e-11 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 R54 R55 R56 R57 R58 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 A92 A93 A94 A95 A96 A97 A98 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 3.46722 3.48299 3.52134 3.35813 3.33063 3.33972 3.28940 3.36249 2.29151 2.36839 2.38154 2.31611 2.63487 2.70335 2.37062 2.38607 2.76514 2.61450 2.66310 2.71416 2.57628 1.91271 2.43710 2.46001 2.63266 2.62146 2.46311 2.57932 1.91233 1.90915 2.94574 2.06397 2.93397 2.06158 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2.01750 2.03491 1.93706 1.93716 1.83914 1.91429 1.91760 1.91743 0.94529 2.67474 -1.25129 -0.78630 1.39360 -2.90818 -1.80748 2.36341 0.32494 -3.05147 0.13083 -3.12540 -0.02021 0.00825 -3.08368 -0.00395 3.10380 0.00256 3.08132 -3.12944 1.06366 -1.06988 3.13856 1.96177 -0.10801 -2.16107 -0.81318 -2.88297 1.34716 -2.96162 0.10842 -0.23056 2.83948 0.21310 -2.86942 -2.40988 0.79079 2.47691 -2.07260 0.18261 -0.87150 0.86217 3.11739 -0.13734 2.97327 -3.07208 0.03853 -0.07517 3.12890 3.12794 0.02571 -0.01918 3.10951 -3.13526 -0.00292 -0.00038 -3.07649 2.90318 -0.30760 0.48417 -2.72661 0.16976 -1.86979 2.42375 2.13577 0.09622 -1.89343 -2.13819 2.10545 0.11580 0.86232 -2.20771 2.96828 -0.10176 -1.34023 1.87292 0.03582 -3.08341 3.11212 -0.00712 0.56335 -2.59955 -2.51477 0.60552 0.37899 -1.78344 2.46629 -2.78339 1.33735 -0.69610 -1.55841 0.47372 2.65181 1.60310 -2.64795 -0.46986 -1.31372 1.76635 1.85790 -1.34521 0.06628 -3.06531 -3.01571 0.13588 0.00482 -3.09899 3.13677 0.03296 0.00398 -3.12335 3.09132 -0.03601 -0.49100 1.60513 -2.65814 2.71093 -1.47613 0.54379 3.00863 -1.17144 0.89943 -0.14736 1.95575 -2.25657 -2.70527 0.48791 1.44627 -1.64374 -0.52566 2.66752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000059 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.565578e-11 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 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 29 30 30 31 32 33 33 33 34 34 34 37 37 37 18 23 24 28 28 30 32 35 20 25 25 26 14 37 36 36 18 20 21 19 26 42 27 28 31 29 35 35 54 55 19 38 20 39 22 25 23 24 40 41 43 44 27 29 32 31 33 34 45 36 46 47 48 49 50 51 52 53 1.8348 1.8431 1.8634 1.777 1.7625 1.7673 1.7407 1.7794 1.2126 1.2533 1.2603 1.2256 1.3943 1.4306 1.2545 1.2627 1.4632 1.3835 1.4093 1.4363 1.3633 1.0122 1.2897 1.3018 1.3931 1.3872 1.3034 1.3649 1.012 1.0103 1.5588 1.0922 1.5526 1.0909 1.3538 1.5436 1.5165 1.5035 1.0967 1.0941 1.0861 1.0918 1.5224 1.4666 1.3717 1.369 1.4985 1.5028 1.0808 1.5603 1.1014 1.0938 1.0915 1.0968 1.0954 1.0945 1.0944 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 18 24 28 32 14 18 18 20 19 19 26 9 28 29 35 35 54 1 1 1 12 12 19 13 13 13 18 18 20 5 5 12 12 12 22 21 21 23 1 1 1 22 22 40 2 2 2 22 22 43 6 6 7 8 8 13 14 14 26 2 2 3 16 16 27 3 3 31 15 15 30 4 4 29 30 30 30 36 36 46 31 31 31 48 48 49 4 4 16 10 10 11 9 9 9 51 51 52 1 2 3 4 9 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 23 28 30 35 37 20 21 21 26 42 42 27 31 35 54 55 55 12 19 38 19 38 38 18 20 39 20 39 39 12 19 19 22 25 25 23 24 24 22 40 41 40 41 41 22 43 44 43 44 44 7 21 21 13 27 27 26 29 29 3 15 15 27 32 32 31 33 33 30 34 34 29 45 45 36 46 47 46 47 47 48 49 50 49 50 50 16 17 17 11 33 33 51 52 53 52 53 53 93.7852 102.0133 88.5341 88.3173 109.2855 95.0273 126.6726 133.9107 122.0755 118.4331 118.4514 111.4745 110.9829 110.7495 114.4803 117.8983 114.1692 110.9066 117.2808 109.6266 88.1443 113.2983 116.0116 119.7413 115.7736 107.9714 84.8988 113.185 114.0412 134.2687 134.2697 91.3148 118.8334 115.6963 125.3734 125.1539 121.4133 113.4219 116.7116 108.2127 105.5453 110.1811 109.2778 106.352 112.7567 103.8067 105.6746 111.6698 111.6128 110.9177 128.5356 115.0233 116.4277 124.1836 121.4262 114.3659 122.5184 119.5042 117.8846 118.9057 125.9395 115.1176 120.0571 116.0949 123.8457 109.1498 121.8351 128.9422 116.1979 117.3187 126.4787 110.0914 120.4327 129.4415 117.219 109.4513 109.7876 105.5574 108.3666 105.8121 111.8324 111.0117 110.5579 107.8457 108.3663 107.0491 114.7462 120.7261 124.4206 127.7362 115.5943 116.5917 110.9854 110.991 105.3749 109.6806 109.8702 109.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 18 18 18 28 28 28 24 24 30 30 28 28 35 35 32 32 37 14 14 14 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 42 42 42 19 19 42 42 9 9 31 31 28 28 35 35 29 29 54 54 55 55 1 1 1 12 12 12 38 38 38 13 13 18 18 39 39 12 12 25 25 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 8 8 13 13 14 14 26 26 16 16 27 27 3 3 33 33 3 3 3 31 31 31 15 15 15 30 30 30 30 30 46 46 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 18 18 18 23 23 23 24 24 24 28 28 28 28 30 30 32 32 35 35 14 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 28 28 31 31 29 29 35 35 35 35 35 35 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 32 32 32 32 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 36 36 36 12 19 38 22 40 41 22 43 44 3 15 2 15 31 33 29 45 16 17 27 51 52 53 1 19 38 1 19 38 5 19 5 19 22 25 22 25 18 20 39 18 20 39 8 27 8 27 26 29 2 3 30 34 27 32 4 17 4 16 4 16 13 20 39 13 20 39 13 20 39 5 12 5 12 5 12 23 24 23 24 6 7 6 7 1 40 41 1 40 41 2 43 44 2 43 44 14 29 14 29 16 32 16 32 4 45 4 45 15 34 15 34 36 46 47 36 46 47 48 49 50 48 49 50 10 11 10 11 10 54.161 153.2517 -71.6936 -45.0519 79.8476 -166.6262 -103.5609 135.4132 18.6177 -174.8368 7.4958 -179.0722 -1.1579 0.4726 -176.6815 -0.2261 177.8348 0.1469 176.5466 -179.3036 60.9432 -61.2998 179.8261 112.401 -6.1888 -123.8206 -46.5919 -165.1817 77.1865 -169.6881 6.2121 -13.2105 162.6897 12.2093 -164.4057 -138.0757 45.3094 141.9161 -118.7517 10.4626 -49.9339 49.3983 178.6127 -7.8692 170.356 -176.0171 2.2081 -4.3069 179.2728 179.2179 1.4732 -1.099 178.1617 -179.6373 -0.1673 -0.0216 -176.2695 166.3403 -17.624 27.7418 -156.2224 9.7266 -107.1308 138.8706 122.3707 5.5133 -108.4853 -122.5091 120.6335 6.6349 49.4075 -126.4927 170.0696 -5.8305 -76.7898 107.3101 2.0527 -176.6663 178.3113 -0.4076 32.2772 -148.9433 -144.0857 34.6937 21.7146 -102.1839 141.3079 -159.4768 76.6247 -39.8836 -89.2905 27.1421 151.9375 91.8509 -151.7165 -26.9211 -75.2706 101.2047 106.45 -77.0747 3.7975 -175.6294 -172.7877 7.7854 0.2759 -177.5591 179.7236 1.8886 0.2282 -178.955 177.1193 -2.0639 -28.1319 91.9677 -152.2997 155.3253 -84.575 31.1575 172.384 -67.1167 51.5352 -8.4409 112.0584 -129.2897 -155.0011 27.9546 82.8642 -94.1801 -30.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564.5100000000001 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0.233149 -0.515136 -0.636351 -0.628036 -0.529366 -0.398154 -0.657075 -0.622550 -0.485190 -0.491824 -0.228351 -0.472808 -0.520383 -0.626446 -0.067771 -0.066381 0.598400 0.209691 0.052727 -0.399438 -0.369714 0.481830 0.548270 0.181868 -0.112903 0.315126 -0.179067 0.249006 -0.363436 -0.307660 -0.365831 0.291722 0.512327 -0.062603 0.169215 0.175653 0.163970 0.168788 0.304343 0.161496 0.155967 0.159527 0.125605 0.111207 0.116740 0.124057 0.121768 0.122661 0.122931 0.132867 0.304085 0.308811 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 28.6447 3.3873 -16.4971 33.2287 -520.0053 -289.6231 -330.0258 -147.4919 -12.3000 -61.9245 -140.1205 90.2616 49.8589 -147.4919 -12.3000 -61.9245 1517.8533 26.4931 -614.5133 629.5127 733.0335 117.0464 157.6496 -140.7174 -79.9550 97.0571 -45119.4474 -6390.9518 -6905.1351 -6877.6828 -1401.6473 -2493.6462 -1384.0925 -250.4777 -1645.9378 -8812.6062 -6607.1366 -2697.9635 -1448.7781 -385.5296 -146.9882 0 -3221.0527499 4.75E-9 2.042E-6 -104.1761943,67.1073179,37.0688764,-109.6566392,-9.1447552,-46.0393546 C01 [X(C20H18N6O7S4)] 11.1214359 1.0381229 -5.5365862 0.000000206 -0.000000296 -0.000000262 -0.000001702 0.000000530 -0.000002411 -0.000000989 -0.000000147 -0.000003827 -0.000001147 0.000001144 0.000004775 -0.000001961 0.000001138 0.000001411 -0.000002350 0.000001749 -0.000000498 -0.000002281 0.000001620 -0.000001817 0.000000845 0.000000817 0.000002993 0.000001812 -0.000000840 0.000003412 0.000001008 -0.000001749 -0.000004551 0.000000053 -0.000000063 -0.000003701 -0.000001489 0.000000160 0.000000149 0.000001007 0.000000549 0.000001954 0.000001449 -0.000000008 0.000003556 -0.000000317 -0.000000590 -0.000003245 0.000000430 0.000000265 0.000004581 -0.000000453 0.000000713 0.000005409 -0.000000230 0.000000736 -0.000000218 -0.000000737 0.000000175 0.000001408 -0.000001928 0.000001103 0.000000461 -0.000000956 0.000000763 -0.000001663 -0.000001172 0.000000327 -0.000001520 0.000000111 -0.000000170 -0.000001340 -0.000001771 0.000000505 -0.000002338 -0.000003742 0.000000444 0.000000194 -0.000001459 -0.000000667 0.000002455 0.000000573 0.000000540 0.000002623 -0.000000252 0.000000326 -0.000002471 0.000000206 0.000000460 0.000004239 0.000000344 -0.000000838 -0.000002491 0.000000540 -0.000000537 -0.000003896 -0.000000630 0.000000853 0.000003069 0.000001298 -0.000000351 -0.000004451 0.000001242 -0.000000978 -0.000003995 0.000000195 0.000000289 0.000004100 0.000000802 -0.000000925 -0.000002000 0.000002788 -0.000001032 0.000002681 -0.000000336 0.000000030 -0.000000253 -0.000000512 0.000000497 0.000001310 0.000000040 -0.000000227 -0.000001875 0.000000057 -0.000000225 -0.000001735 -0.000000056 0.000000198 0.000001550 -0.000001913 0.000000497 -0.000002543 -0.000000932 0.000000093 -0.000002968 -0.000001153 0.000000812 0.000003071 0.000000506 -0.000001150 -0.000004537 0.000001460 -0.000001234 -0.000003845 0.000001779 -0.000001378 -0.000004094 0.000001034 -0.000001108 -0.000004414 0.000001482 -0.000001173 -0.000003472 0.000002905 -0.000001042 0.000003069 0.000002748 -0.000000901 0.000003974 0.000002937 -0.000001111 0.000002809 0.000000776 0.000000461 0.000005635 -0.000000169 0.000000949 0.000005541 564.5100000000001 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;12;13;14;15;16;17;5;6;7;8;9;10;11;1;2;3;4;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55nS0S0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2168,1.425,-.9613;-3.5072,.5676,2.2224;-5.5962,-1.1982,.8769;5.2754,-3.1287,1.9546;2.5394,1.036,2.8267;.4945,3.0988,4.1294;-1.3713,1.8182,4.2047;5.3328,1.5918,-.5615;4.8428,.2052,-3.2098;-7.908,-3.7617,-1.9553;-6.9666,-3.4061,.0681;.9438,2.259,1.5286;3.2151,.7746,-.2689;5.1269,-.9179,-2.434;-4.7033,.9808,-.2202;5.6593,-2.9832,-.6219;6.3247,-5.0497,.3055;1.2825,2.4566,.1188;2.7099,1.9179,.4386;2.1359,1.6367,1.8536;-.3486,2.2496,2.0903;-1.4192,2.187,1.2641;-1.3509,2.0803,-.2471;-2.8242,2.2481,1.796;-.4121,2.3952,3.6257;4.5196,.6794,-.6531;4.9203,-.691,-1.1814;-4.5947,.2519,.8529;5.1491,-1.7621,-.206;-6.2303,-.7315,-.7053;-5.6367,.4372,-1.1001;4.8766,-1.6467,1.1334;-7.302,-1.5223,-1.3919;-5.9061,1.191,-2.372;5.7822,-3.7999,.3865;-7.382,-3.0467,-1.0688;5.0716,-.1024,-4.5881;1.2241,3.5004,-.1973;3.4767,2.6935,.4161;-1.5547,3.0558,-.7049;-2.1374,1.4053,-.5975;2.6338,-.052,-.3265;-2.8747,2.7939,2.7336;-3.5141,2.6693,1.0621;4.4469,-.8177,1.6777;-8.2886,-1.1117,-1.1253;-7.2129,-1.4039,-2.4756;-6.5454,.6247,-3.0518;-6.4003,2.148,-2.1648;-4.9683,1.4192,-2.8899;4.4215,-.9175,-4.9209;6.1182,-.3715,-4.7612;4.8289,.8114,-5.1325;6.378,-5.4236,-.6334;6.0581,-5.7271,1.006; Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 0 0 0 0 0 564.5100000000001 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;12;13;14;15;16;17;5;6;7;8;9;10;11;1;2;3;4;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55nS0S0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2168,1.425,-.9613;-3.5072,.5676,2.2224;-5.5962,-1.1982,.8769;5.2754,-3.1287,1.9546;2.5394,1.036,2.8267;.4945,3.0988,4.1294;-1.3713,1.8182,4.2047;5.3328,1.5918,-.5615;4.8428,.2052,-3.2098;-7.908,-3.7617,-1.9553;-6.9666,-3.4061,.0681;.9438,2.259,1.5286;3.2151,.7746,-.2689;5.1269,-.9179,-2.434;-4.7033,.9808,-.2202;5.6593,-2.9832,-.6219;6.3247,-5.0497,.3055;1.2825,2.4566,.1188;2.7099,1.9179,.4386;2.1359,1.6367,1.8536;-.3486,2.2496,2.0903;-1.4192,2.187,1.2641;-1.3509,2.0803,-.2471;-2.8242,2.2481,1.796;-.4121,2.3952,3.6257;4.5196,.6794,-.6531;4.9203,-.691,-1.1814;-4.5947,.2519,.8529;5.1491,-1.7621,-.206;-6.2303,-.7315,-.7053;-5.6367,.4372,-1.1001;4.8766,-1.6467,1.1334;-7.302,-1.5223,-1.3919;-5.9061,1.191,-2.372;5.7822,-3.7999,.3865;-7.382,-3.0467,-1.0688;5.0716,-.1024,-4.5881;1.2241,3.5004,-.1973;3.4767,2.6935,.4161;-1.5547,3.0558,-.7049;-2.1374,1.4053,-.5975;2.6338,-.052,-.3265;-2.8747,2.7939,2.7336;-3.5141,2.6693,1.0621;4.4469,-.8177,1.6777;-8.2886,-1.1117,-1.1253;-7.2129,-1.4039,-2.4756;-6.5454,.6247,-3.0518;-6.4003,2.148,-2.1648;-4.9683,1.4192,-2.8899;4.4215,-.9175,-4.9209;6.1182,-.3715,-4.7612;4.8289,.8114,-5.1326;6.378,-5.4236,-.6334;6.0581,-5.7271,1.006; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 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 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 29 30 30 31 32 33 33 33 34 34 34 37 37 37 18 23 24 28 28 30 32 35 20 25 25 26 14 37 36 36 18 20 21 19 26 42 27 28 31 29 35 35 54 55 19 38 20 39 22 25 23 24 40 41 43 44 27 29 32 31 33 34 45 36 46 47 48 49 50 51 52 53 1.8348 1.8431 1.8634 1.777 1.7625 1.7673 1.7407 1.7794 1.2126 1.2533 1.2603 1.2256 1.3943 1.4306 1.2545 1.2627 1.4632 1.3835 1.4093 1.4363 1.3633 1.0122 1.2897 1.3018 1.3931 1.3872 1.3034 1.3649 1.012 1.0103 1.5588 1.0922 1.5526 1.0909 1.3538 1.5436 1.5165 1.5035 1.0967 1.0941 1.0861 1.0918 1.5224 1.4666 1.3717 1.369 1.4985 1.5028 1.0808 1.5603 1.1014 1.0938 1.0915 1.0968 1.0954 1.0945 1.0944 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 18 24 28 32 14 18 18 20 19 19 26 9 28 29 35 35 54 1 1 1 12 12 19 13 13 13 18 18 20 5 5 12 12 12 22 21 21 23 1 1 1 22 22 40 2 2 2 22 22 43 6 6 7 8 8 13 14 14 26 2 2 3 16 16 27 3 3 31 15 15 30 4 4 29 30 30 30 36 36 46 31 31 31 48 48 49 4 4 16 10 10 11 9 9 9 51 51 52 1 2 3 4 9 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 23 28 30 35 37 20 21 21 26 42 42 27 31 35 54 55 55 12 19 38 19 38 38 18 20 39 20 39 39 12 19 19 22 25 25 23 24 24 22 40 41 40 41 41 22 43 44 43 44 44 7 21 21 13 27 27 26 29 29 3 15 15 27 32 32 31 33 33 30 34 34 29 45 45 36 46 47 46 47 47 48 49 50 49 50 50 16 17 17 11 33 33 51 52 53 52 53 53 93.7852 102.0133 88.5341 88.3173 109.2855 95.0273 126.6726 133.9107 122.0755 118.4331 118.4514 111.4745 110.9829 110.7495 114.4803 117.8983 114.1692 110.9066 117.2808 109.6266 88.1443 113.2983 116.0116 119.7413 115.7736 107.9714 84.8988 113.185 114.0412 134.2687 134.2697 91.3148 118.8334 115.6963 125.3734 125.1539 121.4133 113.4219 116.7116 108.2127 105.5453 110.1811 109.2778 106.352 112.7567 103.8067 105.6746 111.6698 111.6128 110.9177 128.5356 115.0233 116.4277 124.1836 121.4262 114.3659 122.5184 119.5042 117.8846 118.9057 125.9395 115.1176 120.0571 116.0949 123.8457 109.1498 121.8351 128.9422 116.1979 117.3187 126.4787 110.0914 120.4327 129.4415 117.219 109.4513 109.7876 105.5574 108.3666 105.8121 111.8324 111.0117 110.5579 107.8457 108.3663 107.0491 114.7462 120.7261 124.4206 127.7362 115.5943 116.5917 110.9854 110.991 105.3749 109.6806 109.8702 109.8604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 23 18 18 18 28 28 28 24 24 30 30 28 28 35 35 32 32 37 14 14 14 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 42 42 42 19 19 42 42 9 9 31 31 28 28 35 35 29 29 54 54 55 55 1 1 1 12 12 12 38 38 38 13 13 18 18 39 39 12 12 25 25 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 8 8 13 13 14 14 26 26 16 16 27 27 3 3 33 33 3 3 3 31 31 31 15 15 15 30 30 30 30 30 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 18 18 18 23 23 23 24 24 24 28 28 28 28 30 30 32 32 35 35 14 37 37 37 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 28 28 31 31 29 29 35 35 35 35 35 35 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 32 32 32 32 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 36 36 36 36 12 19 38 22 40 41 22 43 44 3 15 2 15 31 33 29 45 16 17 27 51 52 53 1 19 38 1 19 38 5 19 5 19 22 25 22 25 18 20 39 18 20 39 8 27 8 27 26 29 2 3 30 34 27 32 4 17 4 16 4 16 13 20 39 13 20 39 13 20 39 5 12 5 12 5 12 23 24 23 24 6 7 6 7 1 40 41 1 40 41 2 43 44 2 43 44 14 29 14 29 16 32 16 32 4 45 4 45 15 34 15 34 36 46 47 36 46 47 48 49 50 48 49 50 10 11 10 11 10 11 54.161 153.2517 -71.6936 -45.0519 79.8476 -166.6262 -103.5609 135.4132 18.6177 -174.8368 7.4958 -179.0722 -1.1579 0.4726 -176.6815 -0.2261 177.8348 0.1469 176.5466 -179.3036 60.9432 -61.2998 179.8261 112.401 -6.1888 -123.8206 -46.5919 -165.1817 77.1865 -169.6881 6.2121 -13.2105 162.6897 12.2093 -164.4057 -138.0757 45.3094 141.9161 -118.7517 10.4626 -49.9339 49.3983 178.6127 -7.8692 170.356 -176.0171 2.2081 -4.3069 179.2728 179.2179 1.4732 -1.099 178.1617 -179.6373 -0.1673 -0.0216 -176.2695 166.3403 -17.624 27.7418 -156.2224 9.7266 -107.1308 138.8706 122.3707 5.5133 -108.4853 -122.5091 120.6335 6.6349 49.4075 -126.4927 170.0696 -5.8305 -76.7898 107.3101 2.0527 -176.6663 178.3113 -0.4076 32.2772 -148.9433 -144.0857 34.6937 21.7146 -102.1839 141.3079 -159.4768 76.6247 -39.8836 -89.2905 27.1421 151.9375 91.8509 -151.7165 -26.9211 -75.2706 101.2047 106.45 -77.0747 3.7975 -175.6294 -172.7877 7.7854 0.2759 -177.5591 179.7236 1.8886 0.2282 -178.955 177.1193 -2.0639 -28.1319 91.9677 -152.2997 155.3253 -84.575 31.1575 172.384 -67.1167 51.5352 -8.4409 112.0584 -129.2897 -155.0011 27.9546 82.8642 -94.1801 -30.1189 152.8368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00076 0.00181 0.00190 0.00305 0.00336 0.00404 0.00451 0.00496 0.00543 0.00551 0.00692 0.00802 0.00923 0.01002 0.01076 0.01175 0.01282 0.01384 0.01449 0.01496 0.01588 0.01821 0.02050 0.02210 0.02273 0.02434 0.02785 0.03213 0.03292 0.03369 0.03439 0.03564 0.03731 0.04116 0.04182 0.04339 0.04731 0.04786 0.04951 0.05027 0.05141 0.05497 0.05554 0.05618 0.05739 0.05803 0.06165 0.06701 0.07086 0.07168 0.07911 0.08290 0.08536 0.08595 0.08931 0.09321 0.09583 0.09880 0.10901 0.11884 0.12063 0.12170 0.12280 0.12379 0.13027 0.13196 0.13230 0.13555 0.14539 0.14722 0.15107 0.15190 0.15382 0.16106 0.16653 0.17084 0.17293 0.17416 0.17540 0.17683 0.17698 0.17744 0.18361 0.18502 0.18740 0.18972 0.19051 0.19254 0.19529 0.19655 0.19966 0.20191 0.20423 0.21206 0.21574 0.21905 0.22195 0.22543 0.23167 0.23478 0.23669 0.24324 0.24652 0.26175 0.26656 0.27089 0.28133 0.28530 0.28798 0.28830 0.31305 0.31868 0.32047 0.32404 0.32803 0.33011 0.33029 0.33273 0.33381 0.33585 0.34081 0.34146 0.34177 0.34183 0.34246 0.34439 0.34636 0.34752 0.35035 0.35545 0.35960 0.36734 0.37334 0.37765 0.37914 0.38359 0.41199 0.42400 0.42566 0.44100 0.45197 0.45578 0.46608 0.47100 0.47356 0.47501 0.49191 0.49492 0.55218 0.57490 0.58485 0.58799 0.62523 0.70240 0.75654 0.75972 0.81945 0.84195 Angle between quadratic step and forces= 73.89 degrees. 1 2 0.00001797 0.00000000 0.00000000 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 R52 R53 R54 R55 R56 R57 R58 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 A92 A93 A94 A95 A96 A97 A98 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 3.46722 3.48299 3.52134 3.35813 3.33063 3.33972 3.28940 3.36249 2.29151 2.36839 2.38154 2.31611 2.63487 2.70335 2.37062 2.38607 2.76514 2.61450 2.66310 2.71416 2.57628 1.91271 2.43710 2.46001 2.63266 2.62146 2.46311 2.57932 1.91233 1.90915 2.94574 2.06397 2.93397 2.06158 2.55832 2.91693 2.86581 2.84125 2.07247 2.06747 2.05246 2.06326 2.87685 2.77145 2.59207 2.58699 2.83167 2.83994 2.04245 2.94859 2.08133 2.06695 2.06264 2.07259 2.07000 2.06828 2.06818 2.06170 1.63686 1.78047 1.54521 1.54143 1.90739 1.65854 2.21085 2.33718 2.13062 2.06705 2.06737 1.94560 1.93702 1.93294 1.99806 2.05771 1.99263 1.93569 2.04694 1.91334 1.53841 1.97743 2.02478 2.08988 2.02063 1.88446 1.48176 1.97545 1.99039 2.34343 2.34345 1.59374 2.07403 2.01928 2.18818 2.18435 2.11906 1.97959 2.03700 1.88867 1.84211 1.92302 1.90726 1.85619 1.96798 1.81177 1.84437 1.94901 1.94801 1.93588 2.24337 2.00753 2.03205 2.16741 2.11929 1.99606 2.13835 2.08574 2.05747 2.07530 2.19806 2.00918 2.09539 2.02624 2.16151 1.90502 2.12642 2.25047 2.02804 2.04760 2.20747 1.92146 2.10195 2.25918 2.04586 1.91029 1.91615 1.84232 1.89135 1.84677 1.95184 1.93752 1.92960 1.88226 1.89135 1.86836 2.00270 2.10707 2.17155 2.22942 2.01750 2.03491 1.93706 1.93716 1.83914 1.91429 1.91760 1.91743 0.94529 2.67475 -1.25129 -0.78630 1.39360 -2.90818 -1.80748 2.36341 0.32494 -3.05148 0.13083 -3.12540 -0.02021 0.00825 -3.08367 -0.00395 3.10380 0.00256 3.08132 -3.12944 1.06366 -1.06988 3.13856 1.96177 -0.10802 -2.16108 -0.81318 -2.88297 1.34716 -2.96162 0.10842 -0.23057 2.83947 0.21309 -2.86942 -2.40987 0.79080 2.47690 -2.07261 0.18261 -0.87151 0.86216 3.11738 -0.13734 2.97327 -3.07208 0.03854 -0.07517 3.12890 3.12794 0.02571 -0.01918 3.10951 -3.13526 -0.00292 -0.00038 -3.07648 2.90319 -0.30760 0.48419 -2.72660 0.16976 -1.86979 2.42375 2.13577 0.09623 -1.89343 -2.13819 2.10545 0.11580 0.86232 -2.20771 2.96827 -0.10176 -1.34023 1.87291 0.03583 -3.08341 3.11212 -0.00711 0.56334 -2.59955 -2.51477 0.60552 0.37899 -1.78345 2.46629 -2.78339 1.33735 -0.69610 -1.55841 0.47372 2.65181 1.60310 -2.64795 -0.46986 -1.31372 1.76636 1.85790 -1.34521 0.06628 -3.06531 -3.01571 0.13588 0.00482 -3.09899 3.13677 0.03296 0.00398 -3.12335 3.09132 -0.03602 -0.49099 1.60514 -2.65813 2.71094 -1.47611 0.54380 3.00867 -1.17141 0.89946 -0.14732 1.95579 -2.25653 -2.70528 0.48790 1.44625 -1.64375 -0.52567 2.66751 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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0.00398 -3.12335 3.09132 -0.03601 -0.49099 1.60514 -2.65813 2.71094 -1.47612 0.54380 3.00865 -1.17142 0.89944 -0.14734 1.95577 -2.25655 -2.70527 0.48791 1.44626 -1.64374 -0.52566 2.66751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000112 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.383188e-11 6-31G(d,p) (6D, 7F) 55 55 55 1.00e+00 60 F 0.1043109 0.0359003 0.0328179 1 -3221.05274993 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 7.70D-14 1.00D-09 XBig12= 4.68D+02 1.10D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 7.70D-14 1.00D-09 XBig12= 1.21D+02 1.93D+00. 165 vectors produced by pass 2 Test12= 7.70D-14 1.00D-09 XBig12= 1.42D+00 1.26D-01. 165 vectors produced by pass 3 Test12= 7.70D-14 1.00D-09 XBig12= 8.52D-03 1.10D-02. 165 vectors produced by pass 4 Test12= 7.70D-14 1.00D-09 XBig12= 2.27D-05 5.20D-04. 152 vectors produced by pass 5 Test12= 7.70D-14 1.00D-09 XBig12= 3.31D-08 1.57D-05. 61 vectors produced by pass 6 Test12= 7.70D-14 1.00D-09 XBig12= 3.52D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 7.70D-14 1.00D-09 XBig12= 3.64D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1041 with 168 vectors. Isotropic polarizability for W= 0.000000 476.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.18276 3.18445 3.22603 3.24918 3.25152 3.27698 3.29843 3.31126 3.31350 3.32620 3.36502 3.40651 3.42714 3.43566 3.44650 3.45038 3.46502 3.47167 3.48616 3.49027 3.50627 3.51730 3.83956 3.87989 3.91138 3.93841 3.94479 3.95496 3.98789 4.00455 4.03611 4.05192 4.08310 4.11942 4.12169 4.14227 4.17113 4.17671 4.22325 4.25029 4.25709 4.29135 4.29402 4.30194 4.32636 4.37373 4.38445 4.39812 4.41870 4.45184 4.48312 4.49691 4.50863 4.57616 4.60320 4.66443 4.69688 4.71306 4.95255 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 50 51 52 53 54 55 S S S S O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.064479 0.107653 0.210535 0.233149 -0.515136 -0.636351 -0.628036 -0.529365 -0.398153 -0.657075 -0.622550 -0.485191 -0.491824 -0.228350 -0.472808 -0.520383 -0.626445 -0.067770 -0.066381 0.598399 0.209692 0.052727 -0.399438 -0.369714 0.481830 0.548269 0.181867 -0.112903 0.315126 -0.179067 0.249006 -0.363437 -0.307660 -0.365831 0.291722 0.512326 -0.062603 0.169215 0.175653 0.163970 0.168788 0.304343 0.161496 0.155967 0.159528 0.125605 0.111207 0.116740 0.124057 0.121768 0.122661 0.122931 0.132867 0.304085 0.308811 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S S S O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C 0.064479 0.107653 0.210535 0.233149 -0.515136 -0.636351 -0.628036 -0.529365 -0.398153 -0.657075 -0.622550 -0.485191 -0.187481 -0.228350 -0.472808 -0.520383 -0.013549 0.101445 0.109272 0.598399 0.209692 0.052727 -0.066680 -0.052251 0.481830 0.548269 0.181867 -0.112903 0.315126 -0.179067 0.249006 -0.203909 -0.070849 -0.003266 0.291722 0.512326 0.315855 -2.00000 478.645 31.783 427.203 47.741 -22.645 523.838 525.223 40.079 509.800 55.379 -33.175 637.603 -4.0361 -2.4476 -0.0020 -0.0020 -0.0016 3.4188 7.4080 11.5902 14.5770 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2111 10.6729 13.9051 17.7605 24.9098 31.5365 38.2166 41.4724 49.7418 52.9746 62.5521 71.7361 74.6725 84.0571 86.8679 89.7534 95.8539 101.8050 112.7555 122.4762 126.3532 135.6664 159.3133 163.3764 172.7830 178.3944 197.3158 200.8969 243.5096 245.5011 246.3843 254.0349 267.1547 281.9114 298.2915 315.9464 317.2207 325.5314 332.5013 337.6095 352.4501 358.3815 368.2426 377.8689 382.9539 406.1890 418.6323 477.8788 480.8010 488.7969 494.0339 520.7878 526.4937 547.4495 552.5883 573.8850 575.7977 577.2016 595.2864 599.6798 615.9474 633.2020 641.3204 659.1170 671.3464 681.1970 687.3931 709.1174 710.2394 719.5746 734.1477 743.9249 753.4579 769.5570 793.9616 799.4046 811.2757 819.0697 865.2153 878.7226 895.5782 896.9790 901.0455 931.1906 940.2386 955.9463 965.8535 991.8101 1014.7016 1021.9473 1044.2809 1053.6302 1060.3722 1069.9406 1080.3400 1123.5783 1151.6000 1171.1425 1175.1905 1175.4013 1184.2016 1202.4838 1204.6198 1206.9897 1218.6443 1239.4945 1247.0713 1261.7503 1270.3204 1275.5240 1285.0999 1300.9044 1313.1268 1317.9356 1318.1879 1346.6858 1371.9090 1386.5230 1389.9044 1400.5889 1420.4991 1451.5844 1455.6182 1461.1536 1469.6808 1481.0697 1482.2849 1483.4116 1489.5202 1508.3152 1535.6523 1549.1209 1587.3296 1607.5918 1647.2272 1654.2023 1675.4531 1703.0335 1711.5714 1752.4907 1829.9024 2999.2562 3038.8151 3042.2745 3045.3714 3091.9553 3094.6794 3101.8538 3103.5563 3107.5937 3116.8174 3141.1674 3144.1644 3160.1814 3196.7006 3266.2302 3577.0917 3612.0250 3692.5957 8.6874 6.3476 7.0077 8.0049 8.2133 9.0322 7.9746 7.9416 7.4997 5.2054 6.5918 11.5869 4.4973 2.0933 2.4814 2.7705 9.8104 2.9529 5.9437 8.6613 7.9301 6.0669 10.5370 6.3876 2.1233 2.9935 4.4173 6.1745 3.9791 6.4787 5.8601 5.1233 6.4618 8.3548 8.5676 4.5406 1.8187 3.5124 2.8689 5.7955 8.4451 8.7343 2.8225 5.7751 8.7714 5.6125 7.9010 5.1568 1.4387 5.5100 5.1762 2.0316 4.4507 3.3477 7.3540 4.7297 4.7085 5.3963 8.6918 4.6856 3.4340 6.8536 5.3617 5.7652 5.9655 5.7096 5.8762 5.7458 5.6316 6.8391 2.9565 4.1136 3.2034 3.1029 5.7230 9.7603 7.9031 8.3368 2.4483 4.5971 1.9420 6.1066 5.6656 4.5260 3.9534 2.8159 5.6305 3.2341 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106.2945 5.1396 20.0723 6.0357 8.2984 11.1104 6.8265 11.9699 70.5298 33.7454 46.4385 5.2425 15.1722 33.1427 5.8955 17.4116 16.5899 24.7026 55.2600 57.7451 7.0214 48.6826 70.5634 43.2647 35.9874 62.1694 25.4811 3.1199 42.0486 3.1804 67.6409 112.3566 20.9240 22.9364 6.9408 30.7067 43.3480 78.4592 42.6948 132.7393 203.7718 3.3355 152.1521 324.9747 142.9103 30.9773 3.2809 13.9228 8.3817 60.7020 5.1491 16.0055 38.4539 45.8024 35.6135 14.9309 72.7007 29.3366 72.2965 31.9942 42.7960 130.6431 52.5257 117.1548 126.0815 356.1895 357.5407 432.4892 101.0409 4.2192 28.9696 0.6072 8.1940 16.8915 137.6745 8.1547 18.1223 6.4567 45.5554 23.6855 583.2682 208.0553 28.4797 411.5026 8.2741 167.3573 913.7794 605.7235 469.1544 1221.9824 63.3878 56.5416 128.1469 28.6098 37.0144 29.1644 11.5416 36.4654 3.2161 50.9794 12.3628 29.5494 22.0309 3.5140 25.2112 108.3527 71.1395 72.6824 0.01 -0.09 -0.00 -0.04 -0.01 -0.03 -0.08 0.02 -0.02 0.21 0.04 0.03 -0.01 -0.04 0.01 -0.02 -0.04 -0.02 -0.03 -0.02 -0.02 -0.00 0.01 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