Gaussian 09 GINC-KIMIK2193 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 46 46 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 334.26229999999987 0 1 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0625,-.2541,.1929;-.9257,-1.1397,.9674;-1.6212,-.8382,2.1329;-2.4732,-1.7988,2.6788;-2.6066,-3.0338,2.0377;-1.9258,-3.3552,.8629;-1.0802,-2.3858,.3343;-2.0625,-4.323,.397;-3.0316,-1.6015,3.5846;-1.5223,.13,2.613;-.6111,1.0656,-.2117;-1.2595,1.186,-1.4478;-1.929,2.359,-1.7927;-1.9821,3.4525,-.919;-1.3387,3.3264,.3181;-.6718,2.1537,.6719;-.1893,2.1143,1.6423;-1.3559,4.1564,1.0199;-2.4154,2.4244,-2.7629;-1.2417,.3629,-2.1539;1.3119,.0064,1.1314;.9497,.2786,2.1259;2.1184,-1.2069,1.2925;2.7539,-2.1693,1.4185;2.221,1.1554,.6465;2.6685,1.2634,-.4729;2.4409,2.0096,1.6467;3.2589,3.1614,1.3226;4.2421,2.8363,.9763;3.339,3.7257,2.25;2.7682,3.7534,.5468;.418,-1.1671,-.9886;-.2494,-2.4034,-.8719;-.0795,-3.4064,-1.8198;.7724,-3.133,-2.8893;1.4365,-1.9127,-3.0332;1.2556,-.917,-2.072;1.7672,.0312,-2.1653;2.0819,-1.7515,-3.887;-.5814,-4.3629,-1.7468;-2.7286,4.7122,-1.2863;-2.7327,4.8738,-2.3692;-3.7756,4.6545,-.9607;-2.2871,5.5929,-.8084;-3.2615,-3.7645,2.4645;.9191,-3.8892,-3.632; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-46292.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 Opt freq 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5365 1.5359 1.5842 1.5349 1.3904 1.4062 1.3952 1.0853 1.3979 1.0822 1.3954 1.07 1.3908 1.0828 1.4647 1.401 1.4029 1.394 1.0846 1.4007 1.0872 1.4 1.5097 1.3947 1.0871 1.0845 1.0929 1.4658 1.5433 1.1601 1.2104 1.3336 1.4493 1.0919 1.0885 1.0923 1.4098 1.3921 1.3905 1.3944 1.0826 1.3968 1.07 1.3956 1.0824 1.0814 1.0948 1.0979 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.2395 107.6654 101.1896 111.1433 114.1978 111.7873 128.2628 110.7642 120.9725 118.9574 121.2473 119.7902 119.1512 121.1372 119.7113 122.8919 118.6112 118.4967 117.1378 120.4346 122.4275 120.8865 108.6071 130.5036 120.6102 121.2963 117.9692 120.8534 120.1121 119.0338 121.3869 119.0922 119.5204 117.6074 121.2229 121.1595 121.3066 119.6279 119.0656 120.8688 121.0703 118.0539 108.5778 111.2853 113.6322 106.7693 107.1982 109.07 125.0843 109.7814 125.1342 115.7466 110.034 105.2497 109.6338 110.9884 109.914 110.9254 110.3803 129.1653 120.4538 109.0381 129.7439 121.2156 117.1361 122.3227 120.5411 122.7351 118.5275 118.7368 119.3892 119.6592 120.9515 119.0658 120.615 120.3169 111.4478 110.8205 111.4403 107.3095 108.333 107.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 21 21 23 23 24 24 5 5 -1 -2 179.8429 estimate D2E/DX2|estimate D2E/DX2 179.8918 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 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 46 36 46 37 39 37 39 32 38 32 38 -57.1958 122.5449 64.1961 -116.0632 -178.4118 1.329 -91.4459 84.4195 149.2553 -34.8793 21.6604 -162.4742 -46.2159 71.0169 -165.3957 74.6103 -168.1569 -44.5696 -156.4969 -39.2642 84.3232 -1.4061 178.3235 -119.7987 59.9308 112.9373 -67.3331 -179.7308 1.0963 0.5519 -178.621 179.7382 -0.8099 -0.4992 178.9527 -0.1916 -179.9913 178.9936 -0.8061 -0.2359 179.9321 179.5667 -0.2652 0.2921 -179.7124 -179.8758 0.1197 0.0739 -179.2429 -179.9215 0.7617 -0.1346 -179.5612 179.2468 -0.1799 176.8112 -3.4879 0.8112 -179.4879 -177.0512 3.9314 -1.0801 179.9025 -0.249 179.4917 -179.9531 -0.2125 -0.0675 -178.9173 -179.807 1.3432 -0.2034 179.7557 178.6471 -1.3938 -29.7295 89.703 -150.8838 151.4616 -89.1059 30.3073 0.7958 179.8421 -179.1635 -0.1172 -50.9788 129.1246 -170.9435 9.16 73.8072 -106.0894 -178.6187 1.4848 -59.5501 -179.1917 61.4482 1.0246 -179.4909 -178.7321 0.7523 179.6048 0.1616 -0.6892 179.8675 179.0925 -0.762 -0.2737 179.8717 -0.2525 -179.9794 179.6048 -0.1221 0.3048 -179.6116 -179.9688 0.1148 0.1751 179.6201 -179.9096 -0.4646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 263 276 0.10000e-02 0.10000e-05 F 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 443 RedAO= T EigKep= 3.23D-04 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Berny optimization. local minimum Step number 23 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00112 0.00437 0.00754 0.00935 0.01022 0.01301 0.01444 0.01514 0.01614 0.01695 0.01759 0.01774 0.01927 0.02109 0.02116 0.02124 0.02130 0.02133 0.02139 0.02139 0.02142 0.02148 0.02149 0.02156 0.02171 0.02181 0.02185 0.02186 0.02190 0.02191 0.02213 0.02340 0.04490 0.05086 0.05204 0.05308 0.06282 0.06618 0.07136 0.07186 0.07479 0.10007 0.10201 0.10635 0.10702 0.13355 0.14357 0.15698 0.15839 0.15950 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16006 0.16028 0.16042 0.16046 0.16068 0.16089 0.16136 0.17665 0.21072 0.21162 0.22001 0.22010 0.22353 0.22643 0.22724 0.23086 0.23741 0.24248 0.24467 0.24560 0.24823 0.25248 0.25282 0.26111 0.27275 0.28314 0.29326 0.30827 0.31382 0.33320 0.33838 0.34240 0.34271 0.34522 0.34564 0.34590 0.34953 0.34995 0.35142 0.35147 0.35291 0.35522 0.35555 0.35668 0.35686 0.35719 0.35769 0.36216 0.36509 0.37230 0.37768 0.38131 0.38559 0.40811 0.41721 0.42117 0.42311 0.42790 0.43916 0.44493 0.44835 0.45426 0.45487 0.45867 0.46312 0.46380 0.46660 0.46813 0.47076 0.47149 0.52774 0.56416 0.99202 1.27733 -1.17580407e-10 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 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 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00015 -0.00005 -0.00015 0.00004 0.00005 0.00015 0.00015 -0.00654 -0.00669 -0.00648 -0.00665 -0.00680 -0.00659 -0.00001 0.00001 -0.00002 0.00000 0.00009 0.00009 0.00008 0.00009 0.00009 0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90690 2.90271 2.99234 2.90084 2.62501 2.65512 2.64587 2.05385 2.64531 2.05277 2.64060 2.05314 2.63766 2.05334 2.76987 2.64860 2.65150 2.63330 2.04907 2.64713 2.05554 2.64358 2.85373 2.63697 2.05520 2.05040 2.06544 2.76993 2.91108 2.19246 2.28552 2.53176 2.73259 2.06412 2.05816 2.06498 2.66187 2.62910 2.63662 2.63903 2.05332 2.64414 2.05340 2.64590 2.05306 2.04571 2.07031 2.07491 2.06896 1.92663 1.87989 1.76703 1.92961 1.99578 1.95546 2.24386 1.93159 2.10773 2.07415 2.11126 2.09767 2.10322 2.08856 2.09140 2.10576 2.08860 2.08882 2.07324 2.10400 2.10594 2.10226 1.89639 2.28452 2.10820 2.12010 2.05303 2.11263 2.08968 2.08085 2.11931 2.07887 2.08499 2.05086 2.11275 2.11943 2.11718 2.08725 2.07875 2.11326 2.11075 2.05909 1.89194 1.94791 1.98666 1.86024 1.86767 1.90341 2.19226 1.91633 2.17459 2.01540 1.92409 1.83872 1.91534 1.93566 1.91371 1.93526 1.92591 2.25788 2.09940 1.90377 2.27102 2.10839 2.07279 2.10481 2.10559 2.10263 2.08974 2.09081 2.10867 2.08998 2.08454 2.07449 2.10079 2.10788 1.94412 1.93709 1.94693 1.86981 1.88763 1.87490 3.14694 3.15701 -1.00701 2.13229 1.10123 -2.04266 -3.12741 0.01189 -1.64257 1.43190 2.56233 -0.64638 0.33594 -2.87277 -0.79833 1.24517 -2.87425 1.30804 -2.93165 -0.76788 -2.72679 -0.68329 1.48048 -0.01168 3.12651 -2.08294 1.05525 1.98714 -1.15786 -3.13807 0.01875 0.00602 -3.12035 3.13928 -0.00810 -0.00440 3.13140 -0.00307 -3.14011 3.12342 -0.01362 -0.00156 -3.14082 3.13547 -0.00378 0.00321 -3.13952 -3.14071 -0.00026 -0.00028 -3.13462 -3.14073 0.00811 0.00025 -3.13671 3.13524 -0.00171 3.08795 -0.06076 0.01097 -3.13774 -3.09300 0.06262 -0.01649 3.13914 -0.00166 3.13339 -3.13616 -0.00111 -0.00246 -3.12600 -3.13749 0.02216 -0.00308 3.13874 3.12038 -0.02098 -0.67024 1.41162 -2.78140 2.49012 -1.71120 0.37896 0.01288 3.14085 -3.12894 -0.00098 -0.92041 2.22071 -3.01012 0.13100 1.26721 -1.87485 -3.10434 0.03679 -1.03615 -3.12548 1.07341 0.00770 -3.13802 -3.13084 0.00663 3.13975 0.00718 -0.00554 -3.13812 3.13354 -0.00727 -0.00295 3.13942 -0.00163 3.14109 3.13918 -0.00128 0.00264 -3.14023 -3.14008 0.00023 0.00098 3.13352 -3.13933 -0.00679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.012393 0.001369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.569588e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5383 1.536 1.5835 1.5351 1.3891 1.405 1.4001 1.0868 1.3998 1.0863 1.3973 1.0865 1.3958 1.0866 1.4658 1.4015 1.4031 1.3935 1.0843 1.4008 1.0877 1.399 1.5101 1.3954 1.0876 1.085 1.093 1.4658 1.5405 1.1602 1.2094 1.3398 1.446 1.0923 1.0891 1.0927 1.4086 1.3913 1.3952 1.3965 1.0866 1.3992 1.0866 1.4002 1.0864 1.0825 1.0955 1.098 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.3879 107.7098 101.2433 110.558 114.3499 112.0395 128.5642 110.672 120.7637 118.8403 120.9666 120.1873 120.5055 119.6654 119.8286 120.6511 119.668 119.6808 118.7878 120.5506 120.6615 120.4507 108.6553 130.893 120.792 121.4717 117.6297 121.0448 119.7307 119.2232 121.4279 119.1098 119.4612 117.5054 121.0607 121.4254 121.3053 119.5905 119.1041 121.0809 120.9366 117.9778 108.3998 111.6073 113.8265 106.5843 107.0095 109.0577 125.6072 109.7978 124.595 115.4738 110.2421 105.3506 109.7408 110.905 109.6473 110.8823 110.3464 129.367 120.2864 109.0781 130.1196 120.8018 118.7619 120.5967 120.6413 120.4718 119.7335 119.7947 120.8177 119.747 119.4353 118.8593 120.3661 120.7725 111.3933 110.9862 111.5489 107.138 108.1549 107.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 21 23 24 5 -1 180.3059 -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 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 46 36 46 37 39 37 39 32 38 32 -57.6979 122.1705 63.0953 -117.0363 -179.188 0.6804 -94.1202 82.0356 146.8029 -37.0414 19.2403 -164.6039 -45.7399 71.344 -164.6812 74.9465 -167.9697 -43.9948 -156.2323 -39.1485 84.8263 -0.6685 179.1367 -119.3433 60.4619 113.8556 -66.3393 -179.7988 1.0735 0.3445 -178.7831 179.8678 -0.4634 -0.252 179.4168 -0.1758 -179.9149 178.9589 -0.7803 -0.0891 -179.9555 179.6497 -0.2168 0.184 -179.8812 -179.9496 -0.0148 -0.016 -179.6009 -179.9507 0.4644 0.0141 -179.721 179.6364 -0.0987 176.9266 -3.4821 0.6272 -179.7816 -177.2163 3.5888 -0.9435 179.8616 -0.0952 179.5295 -179.6885 -0.0638 -0.1387 -179.0981 -179.7621 1.2784 -0.1791 179.8339 178.7763 -1.2107 -38.0274 81.2631 -158.9913 143.0542 -97.6553 22.0903 0.7388 179.9568 -179.2741 -0.0561 -52.7407 127.2319 -172.4718 7.5009 72.6008 -107.4265 -177.8647 2.1084 -59.3674 -179.0775 61.5011 0.4409 -179.795 -179.3847 0.3795 179.8943 0.4109 -0.3173 -179.8007 179.5395 -0.4161 -0.1691 179.8754 -0.0935 179.9713 179.862 -0.0732 0.1514 -179.9221 -179.9134 0.0131 0.0562 179.5374 -179.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0547764538 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999987 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6.004317 5.306244 6.334156 6.667106 6.089288 4.996677 4.541213 3.925106 4.802894 7.616169 7.095540 4.383257 4.192783 5.190716 5.999731 3.231874 3.722387 2.027567 1.089133 1.796740 0.000000 4.824147 6.118475 6.517003 7.904507 8.789419 8.503725 7.228172 9.383624 8.414386 5.944349 4.327016 5.072588 5.308421 4.877178 4.077192 3.766128 3.582516 4.141089 6.153639 5.790573 4.054166 4.220054 5.060377 5.988575 2.655581 2.684047 2.086260 1.092739 1.786001 1.796869 0.000000 1.535055 2.375596 3.745103 4.714066 4.698278 3.709417 2.341429 4.231708 5.743398 4.292903 2.580739 2.925323 4.311929 5.212351 5.006973 3.877360 4.260352 5.970371 4.904376 2.527715 2.586129 3.474733 2.856621 3.530925 3.374498 3.383925 4.604603 5.671276 5.891037 6.556732 5.652745 0.000000 2.417475 2.332393 3.653441 4.228915 3.822509 2.602948 1.465753 2.914633 5.313469 4.490600 3.546798 3.780434 5.137251 6.106997 5.947261 4.822720 5.159983 6.908623 5.626557 3.219283 3.510823 4.201375 3.452045 3.841417 4.603908 4.735896 5.760672 6.939569 7.168737 7.764191 6.989154 1.408603 0.000000 3.743802 3.697451 4.964123 5.345282 4.654832 3.278600 2.594371 3.106657 6.425741 5.855422 4.779885 4.758422 6.053807 7.172474 7.171603 6.117793 6.513648 8.173965 6.351221 3.962222 4.734700 5.505485 4.432935 4.546121 5.690598 5.617517 6.926547 8.023688 8.126805 8.911377 8.053016 2.437957 1.395239 0.000000 4.308039 4.691322 6.044692 6.600164 6.014036 4.655163 3.817030 4.494254 7.686355 6.824756 5.198714 5.007531 6.236958 7.433014 7.549324 6.572201 7.041904 8.579423 6.418216 4.108849 5.169473 6.103897 4.847767 4.916951 5.793905 5.430413 7.112498 8.022989 7.985191 9.000684 7.981308 2.788543 2.402505 1.396511 0.000000 3.881834 4.710173 6.098304 6.917379 6.599841 5.346302 4.225529 5.433346 7.986356 6.695571 4.594311 4.396170 5.575667 6.717688 6.834619 5.914981 6.414353 7.845789 5.793365 3.588826 4.594847 5.631142 4.446437 4.681173 4.880030 4.309149 6.219221 6.962355 6.869357 7.989638 6.848448 2.403428 2.777478 2.426908 1.399219 0.000000 2.645987 3.750045 5.098434 6.104675 6.051556 4.973635 3.659931 5.338906 7.129049 5.549675 3.307372 3.329056 4.575242 5.573720 5.543411 4.571954 5.041734 6.522283 4.999223 2.768098 3.333838 4.374516 3.483695 4.013359 3.565600 3.087433 4.894788 5.684712 5.709616 6.690075 5.564533 1.391262 2.428261 2.824721 2.434253 1.400153 0.000000 2.923130 4.294832 5.544905 6.695806 6.825389 5.859191 4.492326 6.321453 7.662403 5.804941 3.259186 3.303629 4.380187 5.247266 5.201768 4.338011 4.810266 6.123800 4.837142 2.973819 3.316315 4.366739 3.668270 4.306660 3.064350 2.304091 4.354973 4.923346 4.897359 5.973618 4.711797 2.151800 3.411863 3.907248 3.417281 2.164093 1.082541 0.000000 4.786274 5.740832 7.123482 7.986760 7.686194 6.426711 5.310415 6.474573 9.050387 7.663067 5.356016 5.052903 6.096866 7.242612 7.444485 6.620882 7.147778 8.441020 6.208763 4.252775 5.366025 6.439008 5.203508 5.379378 5.394323 4.616887 6.715968 7.272595 7.059358 8.338370 7.101616 3.387449 3.863895 3.407775 2.155614 1.086434 2.153114 2.487990 0.000000 4.577082 4.213226 5.324075 5.426567 4.487788 3.098597 2.898760 2.576000 6.468179 6.312426 5.626623 5.596593 6.849973 7.969007 7.975937 6.928800 7.293351 8.964720 7.104282 4.798760 5.567884 6.232095 5.175261 5.164060 6.647366 6.653757 7.838961 8.997112 9.118703 9.847515 9.062031 3.424706 2.161159 1.086568 2.162777 3.414369 3.911286 4.993813 4.307954 0.000000 5.891273 6.538513 6.644314 7.665334 8.473322 8.393950 7.469631 9.210010 8.010599 6.176477 4.356742 3.822466 2.534849 1.510128 2.537817 3.824916 4.669260 2.744954 2.737042 4.677460 6.649472 6.690052 8.068696 9.205929 6.369222 6.449887 6.463804 6.611047 7.469797 6.969714 5.763771 6.679847 7.545211 8.551406 8.761911 8.029152 6.953664 6.569049 8.467058 9.320577 0.000000 6.381877 7.154168 7.423929 8.463652 9.166647 8.951517 7.972976 9.695138 8.890289 7.043490 4.867060 4.097606 2.735310 2.165098 3.372983 4.550629 5.463216 3.684656 2.563614 4.789853 7.188675 7.368187 8.560215 9.670275 6.793026 6.681413 6.996696 7.023851 7.782538 7.471685 6.086601 6.965041 7.867824 8.748561 8.804275 8.008142 7.041514 6.599381 8.323179 9.546034 1.095542 0.000000 6.346441 6.763747 6.737343 7.600313 8.386793 8.411502 7.636952 9.206054 7.860543 6.302535 4.851353 4.272510 3.002240 2.161891 3.119857 4.355197 5.177577 3.273203 3.067005 5.064520 7.230337 7.197315 8.637365 9.767213 7.140433 7.307384 7.246179 7.517515 8.413469 7.834097 6.732234 7.147061 7.848239 8.842739 9.168147 8.574834 7.550723 7.293729 9.081102 9.516001 1.097999 1.764863 0.000000 6.386802 7.072747 7.066056 8.128502 9.060662 9.069604 8.127916 9.946870 8.387480 6.451659 4.871834 4.586791 3.420735 2.166512 2.680975 4.064965 4.722195 2.459211 3.757892 5.525239 6.920713 6.855842 8.372664 9.526478 6.502741 6.646359 6.377802 6.365199 7.271988 6.575760 5.508937 7.312660 8.256797 9.334558 9.546628 8.744383 7.587894 7.109067 9.165013 10.134990 1.094864 1.773814 1.767479 0.000000 5.390917 3.867231 3.411430 2.155355 1.086473 2.153253 3.390551 2.487652 2.477936 4.306897 6.175333 6.709970 7.662069 8.129507 7.678090 6.721398 6.667926 8.275783 8.251683 6.632099 6.128900 5.893239 6.135027 6.388446 7.636572 8.377903 8.193352 9.610683 10.150545 10.012979 9.847112 5.721557 4.738191 5.392538 6.782965 7.496881 7.049664 7.863435 8.578677 5.036966 9.343355 10.051348 9.170252 9.937677 0.000000 5.393515 5.713327 7.041947 7.496101 6.781477 5.390629 4.730860 5.040573 8.577821 7.862172 6.258576 5.976184 7.141989 8.389500 8.580639 7.640054 8.126823 9.622467 7.215598 5.017671 6.223367 7.161322 5.803558 5.739692 6.809866 6.376291 8.136003 9.002176 8.898865 9.997523 8.954710 3.875097 3.389646 2.153181 1.086610 2.156269 3.414619 4.310360 2.478206 2.489232 9.668673 9.642772 10.055440 10.487463 7.452225 0.000000 0.2416379 0.1751091 0.1568616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 440 440 440 440 441 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 443 RedAO= T EigKep= 3.31D-04 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 440 440 440 440 441 MxSgAt= 46 MxSgA2= 46. 1 -1.17839976e+00 1.88576428e+00 2.39568112e-01 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 6 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 1 6 1 6 7 6 8 8 6 1 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 1 1 -0.000318880 -0.001074867 -0.001168878 -0.001330018 -0.000282830 0.001691313 0.001892580 0.003410203 0.000060663 0.002925905 -0.004033248 -0.006515312 -0.001078047 -0.001339513 0.000585134 -0.000996577 0.006787362 0.006053581 0.004142857 0.002053648 -0.004151731 0.000750703 -0.001404177 -0.001954292 -0.000724577 0.001505495 0.001942152 0.001070169 0.001718175 -0.000328753 0.001398568 -0.001560329 0.001202215 -0.000384203 0.001064139 0.000066219 0.000093331 0.000084608 0.000790330 0.000382286 -0.000088408 0.000167110 -0.000279446 -0.000025517 -0.000505573 -0.000605214 0.000543082 -0.001375874 0.000061732 -0.000134026 0.000234991 -0.000131915 0.000400366 0.000125855 -0.000159896 0.000143718 -0.000213795 0.000608595 -0.000238841 0.000490589 -0.000213439 0.001128507 -0.000787222 -0.000038263 -0.000000555 0.000089290 -0.000560980 0.000095409 -0.000711320 0.000512257 0.000047637 0.000645124 -0.001262519 -0.004661704 -0.003405663 0.000680737 0.001708928 0.001945825 0.001675255 0.003766132 0.002454744 -0.001071015 -0.001452559 0.000107711 0.000111275 0.000170226 -0.000254508 0.000104511 0.000180852 0.000240534 0.000151596 0.000071110 -0.000263594 0.000601508 -0.000511442 -0.001465976 -0.002371839 0.002205125 0.004861678 0.005188074 0.006791344 -0.002963952 -0.000005832 -0.001636202 -0.001316937 -0.005586936 -0.003361044 0.005645232 0.001313574 0.004105494 0.000832971 -0.000265213 0.000987173 0.000956718 0.001670471 0.001468482 -0.001349384 -0.001605618 -0.001405566 0.001402246 -0.000170624 -0.000335418 0.000220688 0.000015191 0.000200707 -0.000092052 -0.000182359 0.000216916 -0.000071197 -0.000017414 0.000279222 -0.000106042 -0.007912827 -0.008570354 0.005208437 0.001922475 -0.009017459 -0.009019297 0.009019297 0.002523188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.25925205157 -1131.25928042300 -0.000028371430 -1131.25928074466 -0.000000321661 -1131.25928074639 -0.000000001731 -1131.25928075221 -0.000000005817 -1131.25928075238 -0.000000000171 -1131.25928075237 0.000000000015 -1131.25928075 7 1.120540697434e+03 -7.415491141285e+03 2.769198546230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4880649360. IVT= 868359 IEndB= 868359 NGot= 5502926848 MDV= 666041459 LenX= 666041459 LenY= 665844767 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT54576.300S Tue Jul 9 17:17:43 2024 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H -0.156747 0.103777 -0.202047 -0.135955 -0.146086 -0.190701 0.082331 0.149286 0.145293 0.140601 0.159378 -0.183705 -0.192807 0.177542 -0.196662 -0.198252 0.145785 0.135402 0.137232 0.152139 -0.265570 0.226259 0.381831 -0.502314 0.659715 -0.477266 -0.443933 -0.233720 0.188038 0.185559 0.186931 0.046996 0.088515 -0.196025 -0.142727 -0.138680 -0.190768 0.171023 0.143658 0.146632 -0.532927 0.164041 0.171795 0.162278 0.138454 0.136401 0.00000 -10.24817 -10.24066 -10.24013 -10.20735 -10.20115 -10.20057 -10.19912 -10.19763 -10.19725 -10.19702 -10.19532 -10.19516 -10.19499 -10.19455 -10.19252 -10.19196 -10.19165 -10.19101 -10.19017 -10.18969 -10.18826 -10.18406 -1.12480 -1.03722 -0.91766 -0.89885 -0.86172 -0.84695 -0.83357 -0.79217 -0.77944 -0.76113 -0.74983 -0.74367 -0.73199 -0.71716 -0.70234 -0.66394 -0.63441 -0.61445 -0.59919 -0.59261 -0.58703 -0.57830 -0.57058 -0.54285 -0.52463 -0.51914 -0.50447 -0.49492 -0.49138 -0.48161 -0.46954 -0.46407 -0.45699 -0.45466 -0.44220 -0.43840 -0.43507 -0.42555 -0.42175 -0.42029 -0.41939 -0.41087 -0.40396 -0.39915 -0.38523 -0.38145 -0.37598 -0.36952 -0.36577 -0.36180 -0.35686 -0.35110 -0.34660 -0.34324 -0.34157 -0.33474 -0.33171 -0.32580 -0.32012 -0.29283 -0.28525 -0.25822 -0.25489 -0.24998 -0.23827 -0.21911 -0.03818 -0.03118 -0.01817 -0.00790 -0.00079 0.00608 0.03067 0.03720 0.04406 0.08476 0.10182 0.10378 0.10629 0.11354 0.11785 0.12968 0.13122 0.13427 0.14125 0.14254 0.14832 0.15753 0.16230 0.16539 0.16856 0.17390 0.18120 0.18437 0.19161 0.19860 0.20134 0.20826 0.21512 0.22338 0.23125 0.23664 0.24964 0.25367 0.25745 0.26367 0.27874 0.29358 0.29970 0.31045 0.31712 0.32446 0.33321 0.34585 0.36173 0.36493 0.37477 0.38055 0.39317 0.39698 0.40767 0.46728 0.47804 0.48128 0.48941 0.49412 0.49579 0.50634 0.51164 0.51702 0.52353 0.52801 0.54012 0.54202 0.54953 0.55124 0.55559 0.56253 0.56635 0.56920 0.57275 0.57951 0.58168 0.58315 0.59459 0.59736 0.59860 0.59930 0.60369 0.60596 0.60652 0.61269 0.61640 0.61949 0.62470 0.62864 0.63387 0.64055 0.64316 0.65004 0.65597 0.66710 0.68627 0.69426 0.70981 0.71478 0.71883 0.72556 0.73973 0.74470 0.75143 0.75610 0.76234 0.77307 0.77827 0.79114 0.80207 0.80615 0.81281 0.81963 0.83119 0.83754 0.83932 0.84372 0.84837 0.84944 0.85816 0.86351 0.86604 0.87531 0.87711 0.88875 0.89286 0.89696 0.89882 0.90321 0.91299 0.92132 0.92580 0.92879 0.93987 0.95054 0.95660 0.96056 0.96848 0.97567 0.98097 0.98985 0.99082 1.00504 1.00925 1.01516 1.03284 1.03962 1.05788 1.06261 1.07313 1.08496 1.10411 1.11049 1.12435 1.13119 1.14613 1.15476 1.16368 1.16831 1.17388 1.19080 1.19122 1.20732 1.21900 1.23843 1.25956 1.26864 1.27717 1.28991 1.29266 1.31610 1.32715 1.34334 1.38132 1.39342 1.39905 1.41238 1.41702 1.42804 1.43468 1.43776 1.44735 1.45347 1.46943 1.47249 1.47646 1.48255 1.48649 1.49216 1.49796 1.50196 1.51141 1.51250 1.52353 1.54696 1.55362 1.56581 1.57979 1.59000 1.62942 1.64465 1.66269 1.67287 1.67827 1.72007 1.73768 1.74942 1.75887 1.77677 1.78235 1.78869 1.79679 1.80276 1.81087 1.82277 1.83021 1.84658 1.84905 1.85577 1.86985 1.87304 1.89085 1.90038 1.90564 1.92331 1.92405 1.92617 1.93545 1.95118 1.96026 1.96505 1.97219 1.98365 1.99741 2.00088 2.00837 2.01623 2.02147 2.03685 2.03991 2.05242 2.07164 2.07768 2.09838 2.10261 2.10627 2.12233 2.12670 2.13017 2.14508 2.14637 2.16528 2.17998 2.19184 2.19987 2.20396 2.21357 2.22619 2.23722 2.25231 2.26993 2.27924 2.28384 2.28508 2.29419 2.30194 2.31339 2.32025 2.32250 2.32665 2.34566 2.35481 2.37105 2.38234 2.39337 2.42716 2.44654 2.47517 2.49195 2.49964 2.51961 2.55602 2.57469 2.60153 2.61737 2.62281 2.62819 2.63802 2.64950 2.66025 2.66442 2.68896 2.69713 2.69857 2.71917 2.73592 2.73974 2.76071 2.78545 2.79143 2.80466 2.81461 2.82749 2.82896 2.85265 2.85929 2.87592 2.89443 2.92864 2.95352 2.96691 3.00986 3.02138 3.05089 3.07437 3.12464 3.14656 3.29188 3.32676 3.35424 3.41029 3.51037 4.00438 4.06568 4.08944 4.09324 4.09937 4.10850 4.12250 4.14269 4.15090 4.19249 4.20218 4.24390 4.24450 4.27652 4.31088 4.34907 4.35989 4.39739 4.41687 4.45405 4.49288 4.52315 4.60795 4.72829 4.79881 4.83381 4.91510 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H -0.156973 0.100700 -0.198161 -0.142210 -0.142772 -0.196144 0.087241 0.147064 0.143499 0.141727 0.158278 -0.184479 -0.191030 0.178201 -0.197919 -0.197240 0.145256 0.135982 0.137297 0.152187 -0.264857 0.227266 0.381755 -0.501837 0.660113 -0.476143 -0.445392 -0.232874 0.186777 0.184378 0.185755 0.043481 0.093479 -0.201504 -0.139532 -0.144724 -0.187683 0.172082 0.142119 0.144740 -0.533435 0.165227 0.171959 0.161547 0.144270 0.142530 0.00000 -1.24462809e+00 1.86180247e+00 1.97485184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1635 4.7322 0.5020 5.7144 -157.0071 -136.4155 -143.6706 15.4467 -2.2104 10.9841 -11.3094 9.2822 2.0271 15.4467 -2.2104 10.9841 6.5661 69.6263 -5.0017 -31.0840 63.5383 8.0501 -5.9730 10.9751 -11.5698 48.7087 -3299.3028 -5082.0066 -2392.4568 227.5344 15.6294 223.1731 156.2568 -68.5178 65.5556 -1349.5727 -901.8671 -1258.8164 43.1945 10.8849 27.2634 0 -1131.2592808 4.618E-9 2.075E-6 -8.4082366,6.9011249,1.5071118,11.4842102,-1.6433896,8.1664226 C01 [X(C24H19N1O2)] -1.2446281 1.8618025 0.1974852 0.000001741 -0.000000472 0.000000472 0.000001896 -0.000000681 0.000000551 0.000002654 -0.000001106 0.000001379 0.000004230 -0.000001468 0.000001556 0.000004158 -0.000001380 0.000001917 0.000003560 -0.000000618 0.000000383 0.000001604 -0.000000781 0.000000747 0.000003085 -0.000001279 0.000001122 0.000004573 -0.000002204 0.000002558 0.000002775 -0.000001096 0.000001295 -0.000000766 0.000000400 -0.000000198 -0.000003199 -0.000001401 0.000002301 -0.000003895 0.000000330 0.000002695 0.000001552 0.000000255 0.000000645 -0.000001360 -0.000001839 0.000002592 -0.000001838 -0.000000507 0.000001785 0.000000928 -0.000000521 0.000000118 -0.000000252 -0.000000435 0.000001436 -0.000003404 -0.000000554 0.000001496 -0.000002221 0.000000337 0.000000715 0.000001151 0.000001011 -0.000002121 0.000001994 0.000000405 -0.000000975 0.000001156 0.000000343 -0.000002680 0.000003186 0.000001846 -0.000003455 0.000000331 0.000002152 -0.000000745 -0.000000999 0.000001321 -0.000003557 0.000000059 0.000000750 -0.000002770 0.000000207 0.000001857 -0.000002778 -0.000000640 0.000002464 -0.000003910 0.000000184 0.000001564 -0.000002779 -0.000001585 0.000001593 -0.000002171 -0.000000056 -0.000000436 -0.000001336 0.000001172 0.000000007 -0.000000539 0.000000073 0.000000806 -0.000000107 -0.000000903 0.000001336 -0.000001384 -0.000001781 0.000001894 -0.000001465 -0.000000881 0.000001115 -0.000001719 -0.000001871 0.000001477 -0.000001976 -0.000002480 0.000001881 -0.000002721 0.000001004 -0.000000109 -0.000000421 -0.000002588 0.000000013 0.000003799 -0.000005739 -0.000001797 0.000003716 -0.000005772 -0.000002081 0.000003450 -0.000004519 -0.000002486 0.000002659 0.000004452 -0.000002632 0.000002633 -0.000000977 0.000000725 -0.000002212 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0685,-.264,.1909;-.9167,-1.1471,.9757;-1.5939,-.8542,2.1526;-2.4477,-1.8201,2.6989;-2.6176,-3.0574,2.0668;-1.9406,-3.35,.8799;-1.0882,-2.387,.3374;-2.0751,-4.3103,.3896;-2.985,-1.6046,3.6181;-1.4788,.1112,2.6385;-.6003,1.0602,-.2073;-1.2124,1.2069,-1.4595;-1.8756,2.3837,-1.8019;-1.9579,3.4614,-.9108;-1.351,3.3127,.3408;-.6913,2.1341,.6913;-.239,2.0774,1.6759;-1.392,4.1293,1.0579;-2.333,2.4664,-2.7853;-1.1661,.3968,-2.1789;1.3218,.0035,1.1209;.961,.2728,2.1169;2.14,-1.2017,1.284;2.7942,-2.1488,1.4291;2.219,1.1592,.6389;2.6894,1.2702,-.4697;2.4056,2.0349,1.6356;3.1949,3.1993,1.3008;4.1894,2.8977,.9644;3.2552,3.7807,2.2198;2.697,3.7683,.5118;.4139,-1.1793,-.9921;-.2673,-2.4068,-.8768;-.107,-3.4059,-1.8374;.7406,-3.1663,-2.9211;1.4135,-1.9452,-3.0392;1.2543,-.9423,-2.0752;1.781,-.0006,-2.1634;2.0691,-1.7708,-3.8878;-.6326,-4.3523,-1.7442;-2.696,4.7253,-1.2828;-2.5431,4.9818,-2.3369;-3.7772,4.6082,-1.1319;-2.3702,5.5751,-.6742;-3.284,-3.7968,2.5023;.8775,-3.9336,-3.6782; Gaussian 09 GINC-KIMIK2193 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0685,-.264,.1909;-.9167,-1.1471,.9757;-1.5939,-.8542,2.1526;-2.4477,-1.8201,2.6989;-2.6176,-3.0574,2.0668;-1.9406,-3.35,.8799;-1.0882,-2.387,.3374;-2.0751,-4.3103,.3896;-2.985,-1.6046,3.6181;-1.4788,.1112,2.6385;-.6003,1.0602,-.2073;-1.2124,1.2069,-1.4595;-1.8756,2.3837,-1.8019;-1.9579,3.4614,-.9108;-1.351,3.3127,.3408;-.6913,2.1341,.6913;-.239,2.0774,1.6759;-1.392,4.1293,1.0579;-2.333,2.4664,-2.7853;-1.1661,.3968,-2.1789;1.3218,.0035,1.1209;.961,.2728,2.1169;2.14,-1.2017,1.284;2.7942,-2.1488,1.4291;2.219,1.1592,.6389;2.6894,1.2702,-.4697;2.4056,2.0349,1.6356;3.1949,3.1993,1.3008;4.1894,2.8977,.9644;3.2552,3.7807,2.2198;2.697,3.7683,.5118;.4139,-1.1793,-.9921;-.2673,-2.4068,-.8768;-.107,-3.4059,-1.8374;.7406,-3.1663,-2.9211;1.4135,-1.9452,-3.0392;1.2543,-.9423,-2.0752;1.781,-.0006,-2.1634;2.0691,-1.7708,-3.8878;-.6326,-4.3523,-1.7442;-2.696,4.7253,-1.2828;-2.5431,4.9818,-2.3369;-3.7772,4.6082,-1.1319;-2.3702,5.5751,-.6742;-3.284,-3.7968,2.5023;.8775,-3.9336,-3.6782; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-46293.chk" 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5383 1.536 1.5835 1.5351 1.3891 1.405 1.4001 1.0868 1.3998 1.0863 1.3973 1.0865 1.3958 1.0866 1.4658 1.4015 1.4031 1.3935 1.0843 1.4008 1.0877 1.399 1.5101 1.3954 1.0876 1.085 1.093 1.4658 1.5405 1.1602 1.2094 1.3398 1.446 1.0923 1.0891 1.0927 1.4086 1.3913 1.3952 1.3965 1.0866 1.3992 1.0866 1.4002 1.0864 1.0825 1.0955 1.098 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.3879 107.7098 101.2433 110.558 114.3499 112.0395 128.5642 110.672 120.7637 118.8403 120.9666 120.1873 120.5055 119.6654 119.8286 120.6511 119.668 119.6808 118.7878 120.5506 120.6615 120.4507 108.6553 130.893 120.792 121.4717 117.6297 121.0448 119.7307 119.2232 121.4279 119.1098 119.4612 117.5054 121.0607 121.4254 121.3053 119.5905 119.1041 121.0809 120.9366 117.9778 108.3998 111.6073 113.8265 106.5843 107.0095 109.0577 125.6072 109.7978 124.595 115.4738 110.2421 105.3506 109.7408 110.905 109.6473 110.8823 110.3464 129.367 120.2864 109.0781 130.1196 120.8018 118.7619 120.5967 120.6413 120.4718 119.7335 119.7947 120.8177 119.747 119.4353 118.8593 120.3661 120.7725 111.3933 110.9862 111.5489 107.138 108.1549 107.4166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 21 21 23 23 24 24 5 5 -1 -2 180.3059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8839 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 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 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-179.7816 -177.2163 3.5888 -0.9435 179.8616 -0.0952 179.5295 -179.6885 -0.0638 -0.1387 -179.0981 -179.7621 1.2784 -0.1791 179.8339 178.7763 -1.2107 -38.0274 81.2631 -158.9913 143.0542 -97.6553 22.0903 0.7388 179.9568 -179.2741 -0.0561 -52.7407 127.2319 -172.4718 7.5009 72.6008 -107.4265 -177.8647 2.1084 -59.3674 -179.0775 61.5011 0.4409 -179.795 -179.3847 0.3795 179.8943 0.4109 -0.3173 -179.8007 179.5395 -0.4161 -0.1691 179.8754 -0.0935 179.9713 179.862 -0.0732 0.1514 -179.9221 -179.9134 0.0131 0.0562 179.5374 -179.8705 -0.3893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00003 0.00117 0.00301 0.00394 0.00648 0.01034 0.01128 0.01356 0.01495 0.01581 0.01650 0.01701 0.01717 0.01754 0.01781 0.01859 0.01988 0.02051 0.02080 0.02175 0.02193 0.02246 0.02362 0.02435 0.02488 0.02502 0.02524 0.02661 0.02677 0.02774 0.02779 0.02800 0.02830 0.04519 0.04810 0.04993 0.05710 0.05879 0.06096 0.06321 0.07489 0.08492 0.08557 0.08733 0.08810 0.09234 0.11126 0.11252 0.11547 0.11819 0.11980 0.12220 0.12438 0.12482 0.12499 0.12546 0.12621 0.12675 0.13056 0.13264 0.14252 0.14521 0.14851 0.14928 0.16650 0.17694 0.18226 0.18656 0.18915 0.18990 0.19111 0.19244 0.19376 0.19429 0.19483 0.19737 0.20078 0.20469 0.21435 0.21756 0.23010 0.23231 0.24601 0.25009 0.27376 0.28637 0.29282 0.29842 0.31578 0.32009 0.32638 0.32756 0.32925 0.33347 0.33967 0.34418 0.34593 0.34694 0.34777 0.35044 0.35484 0.35676 0.35865 0.35912 0.35939 0.36014 0.36129 0.36185 0.36237 0.36284 0.36794 0.36983 0.37055 0.37599 0.39673 0.41089 0.41685 0.41990 0.43165 0.44181 0.45262 0.45896 0.46909 0.46984 0.47181 0.47457 0.47668 0.50768 0.50871 0.51052 0.88733 1.27023 Angle between quadratic step and forces= 85.04 degrees. 1 2 3 0.00130907 0.00000401 0.00000000 0.00000388 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 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 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 2.90690 2.90271 2.99235 2.90083 2.62501 2.65512 2.64587 2.05385 2.64530 2.05277 2.64060 2.05314 2.63766 2.05334 2.76987 2.64854 2.65155 2.63335 2.04907 2.64708 2.05553 2.64363 2.85373 2.63691 2.05520 2.05040 2.06544 2.76993 2.91108 2.19246 2.28552 2.53176 2.73259 2.06412 2.05816 2.06498 2.66187 2.62910 2.63662 2.63902 2.05332 2.64414 2.05340 2.64590 2.05306 2.04571 2.07027 2.07492 2.06899 1.92663 1.87989 1.76703 1.92960 1.99578 1.95546 2.24387 1.93159 2.10772 2.07415 2.11127 2.09766 2.10322 2.08855 2.09140 2.10576 2.08860 2.08882 2.07324 2.10401 2.10594 2.10226 1.89639 2.28451 2.10822 2.12008 2.05302 2.11263 2.08969 2.08084 2.11932 2.07886 2.08499 2.05086 2.11291 2.11927 2.11718 2.08725 2.07876 2.11326 2.11074 2.05910 1.89193 1.94792 1.98665 1.86025 1.86767 1.90342 2.19226 1.91633 2.17459 2.01540 1.92409 1.83872 1.91534 1.93566 1.91371 1.93526 1.92591 2.25788 2.09939 1.90377 2.27102 2.10839 2.07279 2.10481 2.10559 2.10263 2.08974 2.09081 2.10867 2.08998 2.08454 2.07449 2.10079 2.10788 1.94418 1.93707 1.94690 1.86991 1.88766 1.87477 3.14693 3.15702 -1.00702 2.13228 1.10122 -2.04267 -3.12742 0.01188 -1.64271 1.43179 2.56219 -0.64649 0.33581 -2.87288 -0.79831 1.24519 -2.87423 1.30806 -2.93162 -0.76785 -2.72677 -0.68327 1.48050 -0.01167 3.12652 -2.08293 1.05526 1.98715 -1.15784 -3.13808 0.01874 0.00601 -3.12035 3.13928 -0.00809 -0.00440 3.13141 -0.00307 -3.14011 3.12342 -0.01362 -0.00155 -3.14082 3.13548 -0.00378 0.00321 -3.13952 -3.14071 -0.00026 -0.00028 -3.13463 -3.14073 0.00810 0.00025 -3.13672 3.13525 -0.00172 3.08795 -0.06077 0.01095 -3.13778 -3.09301 0.06264 -0.01647 3.13918 -0.00166 3.13338 -3.13616 -0.00111 -0.00242 -3.12585 -3.13744 0.02231 -0.00313 3.13869 3.12024 -0.02113 -0.66370 1.41831 -2.77492 2.49677 -1.70441 0.38555 0.01289 3.14084 -3.12892 -0.00098 -0.92050 2.22062 -3.01020 0.13092 1.26712 -1.87495 -3.10432 0.03680 -1.03616 -3.12549 1.07340 0.00769 -3.13801 -3.13085 0.00662 3.13975 0.00717 -0.00554 -3.13811 3.13355 -0.00726 -0.00295 3.13942 -0.00163 3.14109 3.13918 -0.00128 0.00264 -3.14023 -3.14008 0.00023 0.00098 3.13352 -3.13933 -0.00679 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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0.00012 0.00009 0.00013 0.00010 0.00012 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00014 -0.00004 -0.00015 0.00004 0.00005 0.00014 0.00015 -0.00624 -0.00638 -0.00619 -0.00635 -0.00649 -0.00630 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00001 0.00005 0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00005 0.00000 0.00005 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00015 0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00009 -0.00003 0.00013 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00012 0.00009 0.00013 0.00010 0.00012 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00014 -0.00004 -0.00015 0.00004 0.00005 0.00014 0.00015 -0.00624 -0.00638 -0.00619 -0.00635 -0.00649 -0.00630 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00008 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00001 0.00005 0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90690 2.90271 2.99234 2.90084 2.62501 2.65512 2.64587 2.05385 2.64531 2.05277 2.64060 2.05314 2.63766 2.05334 2.76987 2.64859 2.65150 2.63330 2.04907 2.64712 2.05554 2.64358 2.85373 2.63696 2.05520 2.05040 2.06544 2.76993 2.91108 2.19246 2.28552 2.53176 2.73259 2.06412 2.05816 2.06498 2.66187 2.62910 2.63662 2.63903 2.05332 2.64414 2.05340 2.64590 2.05306 2.04570 2.07031 2.07491 2.06897 1.92663 1.87989 1.76703 1.92960 1.99578 1.95546 2.24386 1.93159 2.10773 2.07415 2.11126 2.09767 2.10322 2.08856 2.09140 2.10576 2.08860 2.08882 2.07324 2.10400 2.10594 2.10226 1.89639 2.28452 2.10820 2.12010 2.05303 2.11263 2.08969 2.08085 2.11931 2.07886 2.08499 2.05086 2.11276 2.11942 2.11718 2.08725 2.07876 2.11326 2.11075 2.05909 1.89193 1.94791 1.98666 1.86025 1.86767 1.90341 2.19226 1.91633 2.17460 2.01540 1.92409 1.83871 1.91533 1.93566 1.91371 1.93526 1.92591 2.25788 2.09940 1.90377 2.27102 2.10839 2.07279 2.10481 2.10559 2.10263 2.08974 2.09081 2.10867 2.08998 2.08454 2.07449 2.10079 2.10788 1.94413 1.93709 1.94693 1.86982 1.88763 1.87490 3.14695 3.15702 -1.00701 2.13229 1.10123 -2.04266 -3.12741 0.01189 -1.64259 1.43188 2.56232 -0.64640 0.33593 -2.87279 -0.79832 1.24517 -2.87425 1.30805 -2.93164 -0.76788 -2.72678 -0.68328 1.48048 -0.01168 3.12651 -2.08294 1.05525 1.98714 -1.15786 -3.13807 0.01875 0.00602 -3.12035 3.13928 -0.00810 -0.00440 3.13140 -0.00307 -3.14011 3.12342 -0.01362 -0.00156 -3.14082 3.13547 -0.00378 0.00321 -3.13952 -3.14071 -0.00026 -0.00028 -3.13462 -3.14073 0.00811 0.00025 -3.13671 3.13524 -0.00171 3.08795 -0.06076 0.01097 -3.13774 -3.09300 0.06262 -0.01649 3.13913 -0.00166 3.13339 -3.13616 -0.00112 -0.00246 -3.12599 -3.13749 0.02216 -0.00308 3.13874 3.12038 -0.02098 -0.66995 1.41192 -2.78111 2.49042 -1.71090 0.37925 0.01288 3.14085 -3.12894 -0.00097 -0.92043 2.22069 -3.01014 0.13099 1.26719 -1.87487 -3.10434 0.03679 -1.03611 -3.12544 1.07345 0.00770 -3.13802 -3.13084 0.00662 3.13975 0.00718 -0.00554 -3.13811 3.13354 -0.00727 -0.00295 3.13942 -0.00163 3.14109 3.13918 -0.00128 0.00264 -3.14023 -3.14008 0.00023 0.00098 3.13352 -3.13933 -0.00679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.011838 0.001309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.253303e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5383 1.536 1.5835 1.5351 1.3891 1.405 1.4001 1.0868 1.3998 1.0863 1.3973 1.0865 1.3958 1.0866 1.4658 1.4015 1.4031 1.3935 1.0843 1.4008 1.0877 1.399 1.5101 1.3954 1.0876 1.085 1.093 1.4658 1.5405 1.1602 1.2094 1.3398 1.446 1.0923 1.0891 1.0927 1.4086 1.3913 1.3952 1.3965 1.0866 1.3992 1.0866 1.4002 1.0864 1.0825 1.0955 1.098 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.3879 107.7098 101.2433 110.558 114.3499 112.0395 128.5642 110.672 120.7637 118.8403 120.9666 120.1873 120.5055 119.6654 119.8286 120.6511 119.668 119.6808 118.7878 120.5506 120.6615 120.4507 108.6553 130.893 120.792 121.4717 117.6297 121.0448 119.7307 119.2232 121.4279 119.1098 119.4612 117.5054 121.0607 121.4254 121.3053 119.5905 119.1041 121.0809 120.9366 117.9778 108.3998 111.6073 113.8265 106.5843 107.0095 109.0577 125.6072 109.7978 124.595 115.4738 110.2421 105.3506 109.7408 110.905 109.6473 110.8823 110.3464 129.367 120.2864 109.0781 130.1196 120.8018 118.7619 120.5967 120.6413 120.4718 119.7335 119.7947 120.8177 119.747 119.4353 118.8593 120.3661 120.7725 111.3933 110.9862 111.5489 107.138 108.1549 107.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 21 23 24 5 -1 180.3059 -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 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 46 36 46 37 39 37 39 32 38 32 -57.6979 122.1705 63.0953 -117.0363 -179.188 0.6804 -94.1202 82.0356 146.8029 -37.0414 19.2403 -164.6039 -45.7399 71.344 -164.6812 74.9465 -167.9697 -43.9948 -156.2323 -39.1485 84.8263 -0.6685 179.1367 -119.3433 60.4619 113.8556 -66.3393 -179.7988 1.0735 0.3445 -178.7831 179.8678 -0.4634 -0.252 179.4168 -0.1758 -179.9149 178.9589 -0.7803 -0.0891 -179.9555 179.6497 -0.2168 0.184 -179.8812 -179.9496 -0.0148 -0.016 -179.6009 -179.9507 0.4644 0.0141 -179.721 179.6364 -0.0987 176.9266 -3.4821 0.6272 -179.7816 -177.2163 3.5888 -0.9435 179.8616 -0.0952 179.5295 -179.6885 -0.0638 -0.1387 -179.0981 -179.7621 1.2784 -0.1791 179.8339 178.7763 -1.2107 -38.0274 81.2631 -158.9913 143.0542 -97.6553 22.0903 0.7388 179.9568 -179.2741 -0.0561 -52.7407 127.2319 -172.4718 7.5009 72.6008 -107.4265 -177.8647 2.1084 -59.3674 -179.0775 61.5011 0.4409 -179.795 -179.3847 0.3795 179.8943 0.4109 -0.3173 -179.8007 179.5395 -0.4161 -0.1691 179.8754 -0.0935 179.9713 179.862 -0.0732 0.1514 -179.9221 -179.9134 0.0131 0.0562 179.5374 -179.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0547078772 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.538265 0.000000 2.638175 1.389096 0.000000 3.878446 2.401315 1.400135 0.000000 4.305454 2.780803 2.430997 1.399835 0.000000 3.746217 2.431076 2.822955 2.430335 1.397344 0.000000 2.422051 1.405031 2.429055 2.783227 2.404018 1.395791 0.000000 4.583295 3.419209 3.909534 3.416544 2.162581 1.086580 2.162349 0.000000 4.781865 3.386654 2.155437 1.086280 2.156912 3.410971 3.869479 4.309473 0.000000 2.919918 2.159736 1.086848 2.161472 3.415220 3.909679 3.418884 4.996243 2.484307 0.000000 1.536049 2.524284 3.197044 4.489409 5.118223 4.735890 3.523986 5.601265 5.236532 3.125889 0.000000 2.554989 3.399851 4.176193 5.289657 5.709090 5.173807 4.020026 5.882409 6.068610 4.250361 1.401550 0.000000 3.841964 4.593580 5.118657 6.185107 6.717367 6.330196 5.287380 7.046407 6.820023 5.003899 2.433236 1.393508 0.000000 4.381646 5.087415 5.304821 6.415902 7.197001 7.042890 6.043083 7.880620 6.872410 4.904260 2.846705 2.437143 1.400773 0.000000 3.851024 4.525692 4.550191 5.753995 6.720267 6.710424 5.705793 7.657462 6.131066 3.942815 2.436696 2.773950 2.393586 1.398951 0.000000 2.564899 3.301245 3.446706 4.769775 5.705673 5.627753 4.552293 6.598192 5.273026 2.916215 1.403140 2.399408 2.771376 2.435733 1.395395 0.000000 2.789665 3.368577 3.264520 4.595119 5.672494 5.743322 4.737498 6.769685 4.986938 2.515947 2.170581 3.396489 3.855776 3.400192 2.131892 1.085024 0.000000 4.710217 5.298450 5.106262 6.261159 7.359975 7.501507 6.563089 8.493533 6.478374 4.318719 3.412713 3.861389 3.385185 2.154634 1.087567 2.146213 2.433416 0.000000 4.698925 5.404507 5.996256 6.961555 7.357777 6.886120 5.903990 7.488032 7.615843 5.974509 3.409670 2.144726 1.087741 2.155026 3.384202 3.859014 4.943503 4.291956 0.000000 2.752538 3.520953 4.528717 5.509026 5.662534 4.898436 3.753352 5.438793 6.396732 4.835973 2.155792 1.084323 2.143132 3.409738 3.858114 3.388378 4.306149 4.945610 2.452062 0.000000 1.583485 2.521035 3.209485 4.474806 5.077619 4.684745 3.483712 5.539172 5.231577 3.187127 2.564197 3.811693 4.942787 5.180881 4.324704 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6.086601 6.965041 7.867824 8.748561 8.804275 8.008142 7.041514 6.599381 8.323179 9.546034 1.095542 0.000000 6.346441 6.763747 6.737343 7.600313 8.386793 8.411502 7.636952 9.206054 7.860543 6.302535 4.851353 4.272510 3.002240 2.161891 3.119857 4.355197 5.177577 3.273203 3.067005 5.064520 7.230337 7.197315 8.637365 9.767213 7.140433 7.307384 7.246179 7.517515 8.413469 7.834097 6.732234 7.147061 7.848239 8.842739 9.168147 8.574834 7.550723 7.293729 9.081102 9.516001 1.097999 1.764863 0.000000 6.386802 7.072747 7.066056 8.128502 9.060662 9.069604 8.127916 9.946870 8.387480 6.451659 4.871834 4.586791 3.420735 2.166512 2.680975 4.064965 4.722195 2.459211 3.757892 5.525239 6.920713 6.855842 8.372664 9.526478 6.502741 6.646359 6.377802 6.365199 7.271988 6.575760 5.508937 7.312660 8.256797 9.334558 9.546628 8.744383 7.587894 7.109067 9.165013 10.134990 1.094864 1.773814 1.767479 0.000000 5.390917 3.867231 3.411430 2.155355 1.086473 2.153253 3.390551 2.487652 2.477936 4.306897 6.175333 6.709970 7.662069 8.129507 7.678090 6.721398 6.667926 8.275783 8.251683 6.632099 6.128900 5.893239 6.135027 6.388446 7.636572 8.377903 8.193352 9.610683 10.150545 10.012979 9.847112 5.721557 4.738191 5.392538 6.782965 7.496881 7.049664 7.863435 8.578677 5.036966 9.343355 10.051348 9.170252 9.937677 0.000000 5.393515 5.713327 7.041947 7.496101 6.781477 5.390629 4.730860 5.040573 8.577821 7.862172 6.258576 5.976184 7.141989 8.389500 8.580639 7.640054 8.126823 9.622467 7.215598 5.017671 6.223367 7.161322 5.803558 5.739692 6.809866 6.376291 8.136003 9.002176 8.898865 9.997523 8.954710 3.875097 3.389646 2.153181 1.086610 2.156269 3.414619 4.310360 2.478206 2.489232 9.668673 9.642772 10.055440 10.487463 7.452225 0.000000 0.2416379 0.1751091 0.1568616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 443 RedAO= T EigKep= 3.31D-04 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 440 440 440 440 441 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1131.25928075242 -1131.25928075 1 1.120540698812e+03 -7.415491159315e+03 2.769198562882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4880649360. IVT= 868359 IEndB= 868359 NGot= 5502926848 MDV= 666041459 LenX= 666041459 LenY= 665844767 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925941 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=4879795213. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 3.23D+02 6.34D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 6.43D+01 9.50D-01. 138 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 6.93D-01 6.41D-02. 138 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 3.63D-03 5.54D-03. 138 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 7.08D-06 1.97D-04. 113 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.19D-09 5.97D-06. 12 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 6.31D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.88D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 818 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.633 1.991 354.927 -48.332 23.037 312.675 312.891 5.918 448.387 -66.740 41.449 434.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10330.300S Tue Jul 9 17:25:05 2024 -10.24817 -10.24066 -10.24013 -10.20735 -10.20115 -10.20057 -10.19912 -10.19763 -10.19725 -10.19702 -10.19532 -10.19516 -10.19499 -10.19455 -10.19252 -10.19196 -10.19165 -10.19101 -10.19017 -10.18969 -10.18826 -10.18406 -1.12480 -1.03722 -0.91766 -0.89885 -0.86172 -0.84695 -0.83357 -0.79217 -0.77944 -0.76113 -0.74983 -0.74367 -0.73199 -0.71716 -0.70234 -0.66394 -0.63441 -0.61445 -0.59919 -0.59261 -0.58703 -0.57830 -0.57058 -0.54285 -0.52463 -0.51914 -0.50447 -0.49492 -0.49138 -0.48161 -0.46954 -0.46407 -0.45699 -0.45466 -0.44220 -0.43840 -0.43507 -0.42555 -0.42175 -0.42029 -0.41939 -0.41087 -0.40396 -0.39915 -0.38523 -0.38145 -0.37598 -0.36952 -0.36577 -0.36180 -0.35686 -0.35110 -0.34660 -0.34324 -0.34157 -0.33474 -0.33171 -0.32580 -0.32012 -0.29283 -0.28525 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2.07768 2.09838 2.10261 2.10627 2.12233 2.12670 2.13017 2.14508 2.14637 2.16528 2.17998 2.19184 2.19987 2.20396 2.21357 2.22619 2.23722 2.25231 2.26993 2.27924 2.28384 2.28508 2.29419 2.30194 2.31339 2.32025 2.32250 2.32665 2.34566 2.35481 2.37105 2.38234 2.39337 2.42716 2.44654 2.47517 2.49195 2.49964 2.51961 2.55602 2.57469 2.60153 2.61737 2.62281 2.62819 2.63802 2.64950 2.66025 2.66442 2.68896 2.69713 2.69857 2.71917 2.73592 2.73974 2.76071 2.78545 2.79143 2.80466 2.81461 2.82749 2.82896 2.85265 2.85929 2.87592 2.89443 2.92864 2.95352 2.96691 3.00986 3.02138 3.05089 3.07437 3.12464 3.14656 3.29188 3.32676 3.35424 3.41029 3.51037 4.00438 4.06568 4.08944 4.09324 4.09937 4.10850 4.12250 4.14269 4.15090 4.19249 4.20218 4.24390 4.24450 4.27652 4.31088 4.34907 4.35989 4.39739 4.41687 4.45405 4.49288 4.52315 4.60795 4.72829 4.79881 4.83381 4.91510 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H -0.156972 0.100700 -0.198161 -0.142210 -0.142772 -0.196144 0.087241 0.147064 0.143499 0.141727 0.158278 -0.184479 -0.191028 0.178201 -0.197920 -0.197241 0.145256 0.135982 0.137297 0.152187 -0.264857 0.227266 0.381759 -0.501840 0.660112 -0.476142 -0.445393 -0.232874 0.186777 0.184378 0.185755 0.043481 0.093479 -0.201504 -0.139532 -0.144724 -0.187683 0.172082 0.142119 0.144740 -0.533435 0.165227 0.171959 0.161547 0.144270 0.142530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 21 23 24 25 26 27 28 32 33 34 35 36 37 41 C C C C C C C C C C C C C C C N C O O C C C C C C C C -0.156972 0.100700 -0.056434 0.001289 0.001498 -0.049080 0.087241 0.158278 -0.032292 -0.053731 0.178201 -0.061938 -0.051985 -0.037591 0.381759 -0.501840 0.660112 -0.476142 -0.445393 0.324036 0.043481 0.093479 -0.056765 0.002998 -0.002605 -0.015601 -0.034702 0.00000 -1.24463123e+00 1.86180746e+00 1.97480759e-01 2.44632605e+02 1.99140756e+00 3.54927272e+02 -4.83318683e+01 2.30370398e+01 3.12674902e+02 -8.8583 -4.7805 -0.0002 0.0004 0.0007 8.7928 21.0763 23.6288 36.7096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0105 23.5647 36.6943 40.7235 52.0841 63.9484 73.1971 96.9617 98.4568 113.3462 144.5798 149.8010 159.8484 173.0958 196.9508 205.6750 227.7822 258.9205 281.0320 287.5959 314.2514 340.0332 350.0309 387.4265 414.8608 420.3404 426.2764 434.1486 456.8606 488.8187 507.6145 519.2606 532.0528 574.6111 586.1328 626.1234 636.7851 652.7920 660.6290 709.8412 732.9321 734.4148 748.9661 763.4668 771.3214 776.5947 799.7570 808.3659 812.4799 830.4106 855.0423 882.0286 895.5328 900.8356 925.0150 947.6425 953.5182 957.6479 965.3407 974.3532 984.4279 987.1307 990.5108 1022.8455 1026.7094 1036.5518 1044.0108 1058.2202 1061.3725 1067.2533 1074.1680 1128.7189 1137.7400 1169.8676 1183.7656 1184.6593 1191.2882 1198.4352 1201.9834 1206.6325 1232.2785 1235.7574 1240.4923 1253.9931 1263.8838 1311.5361 1325.7410 1336.7581 1343.2732 1355.0830 1363.0891 1368.3252 1399.8209 1440.6241 1456.3452 1489.1646 1491.0657 1495.8235 1507.8676 1511.3391 1512.9018 1515.8023 1523.7751 1529.8643 1564.9672 1623.5125 1636.4183 1641.7205 1659.1516 1661.3144 1672.3065 1824.0461 2368.3334 3040.7569 3081.7625 3098.2252 3106.8765 3124.8462 3163.8726 3180.0303 3180.8883 3184.7493 3185.7263 3190.8386 3197.1122 3197.9163 3200.9631 3209.1822 3209.5822 3212.7162 3222.5571 3252.4389 1.2280 2.5634 6.7003 4.7448 4.6077 5.1303 4.6800 4.7591 4.2659 4.9803 3.1246 1.5452 3.1893 4.6234 4.7307 5.7078 4.9020 5.3091 4.6905 6.0079 4.4082 4.5680 4.3373 3.3777 6.2206 3.1840 5.7120 3.5966 7.5417 3.2721 4.8194 5.1830 3.2455 3.6538 5.2063 5.9253 6.5184 6.0631 6.5844 6.2383 5.4249 3.4978 3.0873 1.4198 5.5052 1.6828 4.1804 2.8392 3.7602 1.8625 1.2698 1.4471 1.6674 3.5895 3.9961 1.6253 2.1208 1.5207 1.8885 1.6013 3.3734 1.2967 1.2646 1.7680 6.3499 3.2860 3.1383 2.5608 3.3188 2.0733 1.5299 2.2806 2.0174 1.4304 1.3250 1.6754 2.0595 1.3138 1.3310 1.7531 2.0464 3.3830 1.4955 2.0279 2.1316 1.5175 2.3292 1.9255 2.7542 4.4493 1.4638 1.5281 4.6904 1.2386 2.3935 1.2317 2.2475 2.2352 1.0461 1.0650 1.0455 1.0981 2.4696 3.1299 2.3137 5.3974 5.7216 6.4435 6.2480 6.3598 5.6205 10.8226 12.6699 1.0397 1.0293 1.0971 1.0832 1.1031 1.1086 1.0894 1.0889 1.0859 1.0861 1.0887 1.0909 1.1080 1.0929 1.0962 1.0921 1.0970 1.0917 1.0920 0.0003 0.0008 0.0053 0.0046 0.0074 0.0124 0.0148 0.0264 0.0244 0.0377 0.0385 0.0204 0.0480 0.0816 0.1081 0.1423 0.1499 0.2097 0.2183 0.2928 0.2565 0.3112 0.3131 0.2987 0.6308 0.3315 0.6115 0.3994 0.9274 0.4607 0.7317 0.8234 0.5413 0.7108 1.0538 1.3686 1.5573 1.5223 1.6931 1.8520 1.7170 1.1116 1.0204 0.4876 1.9297 0.5980 1.5754 1.0931 1.4625 0.7567 0.5469 0.6633 0.7879 1.7162 2.0146 0.8600 1.1361 0.8217 1.0369 0.8957 1.9261 0.7445 0.7310 1.0898 3.9438 2.0802 2.0154 1.6896 2.2027 1.3914 1.0400 1.7119 1.5386 1.1534 1.0940 1.3853 1.7221 1.1117 1.1330 1.5039 1.8309 3.0438 1.3559 1.8788 2.0062 1.5379 2.4120 2.0272 2.9280 4.8136 1.6024 1.6857 5.4151 1.5146 2.9910 1.6093 2.9440 2.9466 1.4014 1.4332 1.4099 1.4866 3.3785 4.3161 3.3386 8.3820 9.0272 10.2322 10.1336 10.3418 9.2609 21.2156 41.8706 5.6641 5.7598 6.2050 6.1601 6.3463 6.5381 6.4908 6.4911 6.4890 6.4945 6.5307 6.5696 6.6760 6.5979 6.6518 6.6282 6.6713 6.6797 6.8058 0.6722 1.3726 1.8013 0.6823 0.1596 1.7366 0.9775 1.3040 1.9324 2.5933 2.0734 0.7645 1.4366 0.3107 1.8921 0.3585 4.8112 1.2065 1.9303 7.3339 1.5266 16.4544 8.3155 2.9352 2.0886 0.4723 2.5404 7.3791 1.9880 2.5591 1.7429 0.3722 9.9780 0.2353 3.3529 0.7684 9.3025 24.4006 8.3564 11.8532 7.2850 2.3426 50.0754 59.2157 5.1678 13.3297 10.2580 5.2761 3.3455 26.4153 0.2882 1.0508 1.4556 5.3555 9.1802 1.3634 2.5800 2.8048 3.2951 4.0418 15.7481 1.1332 0.7469 1.2627 1.6984 8.4558 2.0141 0.1303 13.4089 9.0333 14.7621 1.5578 1.0736 3.3450 6.6319 59.1994 3.4921 75.5098 13.5734 59.2934 146.8812 82.0607 12.1699 5.3960 0.3003 36.5359 11.1627 0.5935 3.1667 9.9654 69.4689 102.7741 0.0961 0.8165 3.7634 9.0039 21.2129 35.7335 9.9994 11.2345 10.8093 11.0963 12.8018 0.1033 45.6961 0.3258 1.8373 0.1991 2.1380 2.3129 0.7661 235.5085 17.4347 43.5495 28.4930 24.5132 1.0735 22.2648 17.6768 21.7895 31.2465 2.7609 1.3315 6.7724 16.5879 13.6113 31.3969 55.1039 14.6551 39.7569 6.3071 4.5798 0.00 -0.01 0.00 0.00 0.00 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