Gaussian 09 GINC-G8NODEAG1 ROOT Title Card Required ES64L-G09RevD.01 29-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt=(modredundant) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 737.4972 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1837,-5.0739,-.1207;-2.9357,-5.1825,.4625;-2.0905,-4.0523,.5079;-2.5817,-2.8463,-.055;-4.5828,-3.8319,-.6478;-.7855,-4.0715,1.1063;-1.7579,-1.6568,-.0229;-.4763,-1.7115,.5852;-.0118,-2.9498,1.1436;.2747,-.5159,.6185;1.2597,-.5146,1.0786;-.2569,.6369,.0714;-1.5386,.5853,-.512;-.4288,-5.0037,1.5366;-4.8571,-5.9233,-.1755;-2.5963,-6.1238,.8868;-5.5583,-3.7049,-1.1087;.9715,-2.9724,1.6063;.2923,1.573,.0853;-1.9932,1.4707,-.9488;-2.2647,-.5229,-.5598;-3.8127,-2.7504,-.615;-4.4472,-.7639,-1.138;-4.7072,-.5972,-3.6171;-5.2208,-.1988,.8427;-4.7073,-.9565,1.9497;-5.7285,.5547,-.0065;-3.4981,-.5926,2.5758;-5.3784,-2.1075,2.4119;-6.4234,1.4635,-.5691;-2.981,-1.3522,3.6231;-2.9675,.2853,2.2201;-4.858,-2.8626,3.4604;-6.3081,-2.4,1.9326;-3.6553,-2.4917,4.0703;-2.0429,-1.0545,4.0853;-5.3901,-3.7479,3.8001;-3.2472,-3.0851,4.8844;-7.5932,1.8644,-4.1156;-9.154,2.9657,-1.6959;-7.0343,2.3615,-1.3514;-8.2252,2.6883,-.8406;-10.9334,4.178,.3074;-8.3954,2.7513,.4151; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3579945.1.iqtc12.q/Gau-3364292.inp" -scrdir="/scratch/3579945.1.iqtc12.q/" mem=6GB nprocshared=16 #p opt=(modredundant) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=to 1/14=-1,18=120,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 Title Card Required B F 27 30 B F 30 41 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 12 12 12 12 12 1 12 1 12 1 12 1 1 1 133 16 16 12 133 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 132.9054290 15.9949146 15.9949146 12.0000000 132.9054290 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 0 0 0 0 0 1 0 1 0 1 0 1 1 1 0 0 0 0 0 0 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 /aplic/Gaussian/g09d01_prebuilt/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 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 22 23 23 23 24 25 25 26 26 27 28 28 29 29 30 31 31 33 33 35 39 39 39 40 40 41 42 42 43 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 27 39 26 27 28 29 30 31 32 33 34 41 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.3819 1.4069 1.0854 1.412 1.0869 1.4187 1.4358 1.4473 1.3557 1.0863 1.3281 1.3631 1.0869 1.4197 1.353 1.4355 1.4123 1.087 1.0872 1.3823 1.4092 1.0855 1.0868 1.3258 2.15 2.4982 2.2002 2.1589 3.8258 1.4364 1.2436 1.4095 1.4102 1.2748 1.3933 1.0857 1.393 1.0861 1.3385 1.3976 1.0873 1.3986 1.0873 1.0869 3.0828 2.8636 3.4357 1.2927 2.941 1.3364 3.2972 1.2687 2.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 4 4 5 22 22 22 24 24 23 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 40 40 41 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 22 22 22 23 23 23 23 23 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 42 42 42 42 43 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 5 23 23 24 25 27 25 27 39 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 41 44 44 44 118.9274 121.3433 119.7289 119.4228 120.9899 119.5873 117.4146 123.146 119.4339 119.5248 122.5763 117.8934 121.1229 123.0298 115.847 121.0827 118.3397 120.5765 119.4513 117.8269 122.7098 119.4681 117.2242 123.3037 121.0351 120.5262 118.4369 119.5187 119.4867 120.9938 118.891 121.3066 119.8024 121.133 122.9283 115.9377 118.7592 118.6259 115.7105 125.1178 109.4971 97.0111 127.733 147.0996 114.6842 104.5205 115.6341 120.8528 120.8646 118.2545 121.8407 162.896 120.7688 118.8497 120.3774 120.7547 118.8516 120.393 120.3961 119.3728 120.2295 120.3803 119.5862 120.0326 119.4452 120.2408 120.314 120.6293 80.7161 99.7206 43.8754 126.2501 116.0866 123.2169 120.6676 45.271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 A81 A82 A83 A84 26 39 39 41 26 39 39 41 25 40 42 42 25 40 42 42 27 43 44 43 27 43 44 43 5 25 1 37 5 25 1 37 -1 -1 -1 -1 -2 -2 -2 -2 186.7862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 188.7155 168.7852 189.4244 177.0229 181.2662 182.4347 170.8696 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 20 4 4 4 5 5 5 22 25 27 22 24 22 24 23 23 23 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 39 44 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 40 42 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 23 23 23 23 24 24 24 25 25 27 27 39 39 39 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 43 43 42 42 43 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 13 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 7 24 25 27 24 25 27 39 39 39 26 26 30 30 40 41 42 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 44 44 43 43 40 -0.4161 179.5393 179.7895 -0.2551 -179.6268 0.1433 0.171 179.9411 0.1846 179.3261 -179.7715 -0.63 179.4643 0.3426 0.2897 -178.832 -179.056 0.5771 0.0689 179.702 -0.7046 -179.4738 178.458 -0.3113 -0.6185 171.3456 -179.7538 -7.7896 0.3722 -170.7701 -179.8465 9.0113 -0.0114 179.4868 -179.6363 -0.1382 0.7609 -178.5366 179.4673 0.1698 178.4236 -0.3027 -0.4104 -179.9188 178.8422 -0.6662 179.7766 0.1068 0.5084 -179.1614 -0.2398 179.692 -179.9047 0.0272 179.7316 0.1105 -0.2013 -179.8223 0.1601 -179.4791 115.3982 -84.3912 -98.075 -73.2294 86.9812 73.2974 146.9789 5.1959 -4.3311 21.3896 165.4055 -154.0263 -8.9306 -4.7742 14.2054 2.6767 85.7547 -92.2838 -91.2351 86.6782 -178.0495 1.2201 0.0391 179.3087 178.1221 -1.5672 0.0338 -179.6555 0.0459 179.5872 -179.2125 0.3288 -0.1922 -179.8634 179.4924 -0.1788 -0.2025 179.7034 -179.7398 0.166 0.2752 -179.6306 179.9449 0.0392 13.9876 -12.9406 -164.2717 178.5691 -168.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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. Berny optimization. local minimum Step number 93 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00392 0.00425 0.00907 0.01135 0.01324 0.01433 0.01561 0.01776 0.01814 0.01831 0.01895 0.01926 0.01952 0.01976 0.02018 0.02046 0.02059 0.02080 0.02091 0.02112 0.02114 0.02120 0.02128 0.02149 0.02154 0.02172 0.02184 0.02202 0.02206 0.02236 0.02259 0.02340 0.02441 0.02480 0.02540 0.02637 0.02770 0.03094 0.03286 0.03522 0.03799 0.04121 0.05784 0.06701 0.07305 0.08466 0.08854 0.11595 0.14609 0.15434 0.15861 0.15959 0.15986 0.15995 0.16000 0.16002 0.16004 0.16014 0.16021 0.16029 0.16067 0.16127 0.16433 0.19520 0.19924 0.21878 0.22011 0.22136 0.22256 0.22593 0.23215 0.23543 0.23609 0.24467 0.24607 0.25356 0.25882 0.26199 0.28781 0.33662 0.35117 0.35143 0.35150 0.35167 0.35175 0.35177 0.35185 0.35192 0.35287 0.35339 0.35343 0.35378 0.35709 0.36831 0.39551 0.40023 0.40257 0.40449 0.41071 0.41804 0.42209 0.42594 0.43487 0.43728 0.44899 0.45189 0.45932 0.46060 0.46804 0.47575 0.49723 0.51083 0.51854 0.53814 0.56590 0.58486 0.58873 0.64449 0.66644 0.80453 0.91059 1.13423 1.48875 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -6.91024652e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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2.42739 5.56296 2.08670 2.11434 2.08212 2.08338 2.11386 2.08581 2.04425 2.15351 2.08532 2.08199 2.14284 2.05787 2.14529 2.12890 2.00898 2.11346 2.06648 2.10324 2.08873 2.05790 2.13594 2.08342 2.04815 2.15129 2.11146 2.10481 2.06669 2.08569 2.08633 2.11116 2.07561 2.11792 2.08955 2.12370 2.14354 2.01594 2.07604 2.07815 1.92809 2.22323 2.23039 1.57308 1.69008 2.45351 2.08021 1.53068 1.98157 2.11899 2.08979 2.07281 1.97739 2.85043 2.10213 2.07673 2.10419 2.10211 2.07633 2.10465 2.10073 2.08756 2.09489 2.10016 2.08647 2.09650 2.08840 2.09687 2.09792 1.36351 1.52371 1.32669 0.75989 1.80852 2.06410 2.13939 2.07904 0.75911 3.08073 2.58685 2.69676 2.80492 3.06129 4.11946 3.61205 3.57724 0.03486 -3.12396 -3.11442 0.00994 3.14151 -0.00644 0.00746 -3.14048 -0.01093 3.11474 -3.13557 -0.00991 3.06347 -0.04368 -0.06285 3.11319 -3.10580 0.03098 0.01951 -3.12689 0.06461 -3.04026 -3.10976 0.06856 0.07274 2.89349 -3.03486 -0.21411 -0.04686 -2.80749 3.08885 0.32822 0.02321 3.14108 -3.11347 0.00440 -0.02299 -3.13825 3.08017 -0.03509 -3.13619 0.04319 -0.02117 -3.13954 3.09245 -0.02593 3.13988 0.00409 0.02573 -3.11005 0.01711 -3.14040 -3.11860 0.00708 3.13153 -0.00971 0.00559 -3.13566 -0.02028 3.12163 1.74889 -1.59662 -2.16762 -1.74695 1.19072 0.61972 2.12224 -0.69480 -0.09915 1.25913 -2.13720 -1.52080 0.93497 -1.29426 -0.54425 -0.89870 1.39760 -1.68277 -2.63064 0.55713 -3.07548 0.04889 0.00547 3.12984 3.07820 -0.04788 -0.00379 -3.12988 -0.00098 3.13587 -3.12507 0.01177 -0.00240 -3.13333 3.12343 -0.00749 -0.00527 3.13764 3.14109 0.00081 0.00695 -3.13595 3.13782 -0.00509 2.10325 0.01794 -0.59065 -2.03968 2.62237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000813 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.542788e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 22 23 23 23 24 25 25 26 26 27 28 28 29 29 30 31 31 33 33 35 39 39 39 40 40 41 42 42 43 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 27 39 26 27 28 29 30 31 32 33 34 41 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.3822 1.4117 1.0859 1.4135 1.0874 1.419 1.436 1.4466 1.3552 1.0955 1.3324 1.3636 1.0871 1.4189 1.3557 1.4358 1.4123 1.0869 1.0871 1.382 1.4069 1.0853 1.0859 1.3274 2.2843 2.5382 2.2089 2.1087 3.8298 1.4348 1.2414 1.409 1.4099 1.2748 1.393 1.0861 1.3938 1.0855 1.3385 1.3986 1.0871 1.3976 1.087 1.0868 3.0913 2.9622 3.3939 1.2824 3.117 1.3368 3.3374 1.2845 2.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0046|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 4 4 5 22 22 22 24 24 23 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 40 40 41 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 22 22 22 23 23 23 23 23 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 42 42 42 42 43 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 5 23 23 24 25 27 25 27 39 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 41 44 44 44 119.5595 121.1429 119.2962 119.3691 121.1156 119.508 117.1268 123.3872 119.4798 119.2893 122.7753 117.9072 122.9168 121.9764 115.106 121.0924 118.4005 120.5066 119.6755 117.909 122.3803 119.3711 117.3502 123.2603 120.9776 120.5965 118.4124 119.5012 119.5378 120.9601 118.9235 121.3477 119.7226 121.6789 122.816 115.5051 118.9481 119.0693 110.4732 127.3814 127.7816 90.1361 96.8375 140.5811 119.1923 87.6977 113.5334 121.4102 119.7354 118.7636 113.2958 163.3229 120.4434 118.988 120.5612 120.4416 118.9648 120.5875 120.3629 119.6082 120.0283 120.3307 119.5459 120.1206 119.6563 120.1419 120.2018 78.1215 87.3019 76.0125 43.5399 103.6236 118.264 122.5787 119.1201 43.4931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 26 39 39 41 26 39 39 25 40 42 42 25 40 42 27 43 44 43 27 43 44 5 25 1 37 5 25 1 -1 -1 -1 -1 -2 -2 -2 176.5099 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 148.216 154.5132 160.7099 175.3962 236.0234 206.9415 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 20 4 4 4 5 5 5 22 25 27 22 24 22 24 23 23 23 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 40 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 23 23 23 23 24 24 24 25 25 27 27 39 39 39 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 43 43 42 42 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 13 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 7 24 25 27 24 25 27 39 39 39 26 26 30 30 40 41 42 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 44 44 43 43 1.9981 -178.9891 -178.4431 0.5698 179.9913 -0.3692 0.4242 -179.9363 -0.6259 178.4616 -179.6548 -0.5673 175.524 -2.5038 -3.6008 178.3714 -177.9494 1.7756 1.1177 -179.1574 3.7011 -174.1942 -178.1753 3.9294 4.1689 165.7902 -173.8847 -12.2634 -2.6853 -160.863 176.9804 18.8028 1.3303 179.9715 -178.3888 0.2523 -1.3165 -179.8077 176.4811 -2.0102 -179.6923 2.4731 -1.2136 -179.8838 177.1838 -1.4864 179.9025 0.2347 1.4749 -178.1929 0.98 -179.9311 -178.6828 0.4061 179.4256 -0.5578 0.3216 -179.6618 -1.1603 178.8555 100.1949 -91.4867 -124.2037 -100.0974 68.221 35.5039 121.599 -39.8069 -5.6759 72.1413 -122.4554 -87.134 53.5632 -74.1607 -31.187 -51.4958 80.0723 -96.4186 -150.7368 31.9108 -176.21 2.8029 0.314 179.3269 176.3655 -2.7453 -0.2182 -179.3289 -0.0556 179.6718 -179.0529 0.6746 -0.1369 -179.526 178.9593 -0.4298 -0.3026 179.773 179.9711 0.0466 0.3986 -179.677 179.7842 -0.2914 120.5088 1.0285 -33.841 -116.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 25 26 27 28 29 31 33 35 42 21 22 40 41 44 11 14 15 16 17 18 19 20 30 32 34 36 37 38 6-31G* 23 24 39 43 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 24 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 44 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 44 44 44 1.00e+00 60 F Grimme-D3 -0.0661916045 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 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 0 737.4972 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0.000000 1.381860 0.000000 2.412503 1.411963 0.000000 2.744566 2.418852 1.418673 0.000000 1.406940 2.402049 2.756042 2.308069 0.000000 3.749458 2.504445 1.435831 2.465007 4.189763 0.000000 4.191694 3.748761 2.476065 1.447279 3.619626 2.837507 0.000000 5.054569 4.255727 2.844471 2.476000 4.783318 2.436471 1.419674 0.000000 4.849169 3.741318 2.437306 2.837539 4.988074 1.363080 2.466041 1.435532 0.000000 6.418592 5.666343 4.255868 3.747440 6.016189 3.742159 2.417524 1.412271 2.506315 0.000000 7.201067 6.306295 4.905576 4.634465 6.936839 4.102969 3.409381 2.165533 2.747911 1.087198 0.000000 6.933162 6.418195 5.053787 4.189640 6.261045 4.849578 2.742756 2.413905 3.751468 1.382267 2.154154 0.000000 6.259088 6.014083 4.780436 3.615674 5.366374 4.987166 2.305305 2.758260 4.191541 2.403875 3.401523 1.409171 0.000000 4.105013 2.733163 2.173637 3.438422 4.837419 1.086929 3.924334 3.427188 2.132304 4.634416 4.817894 5.830240 6.055205 0.000000 1.085369 2.155895 3.409073 3.828807 2.161487 4.653045 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2.794308 1.393770 5.994812 2.417393 3.880342 0.000000 3.403737 3.538312 3.453846 3.222554 3.213108 4.318914 3.891845 4.667269 4.843990 5.676269 6.455428 5.963350 5.316493 4.907314 4.004944 4.218739 3.712484 5.728208 6.908298 5.883249 4.297142 3.166316 3.988236 6.526391 2.664248 2.156037 3.466121 3.406544 1.085496 4.310295 3.878919 4.298801 2.158847 0.000000 6.291976 5.815844 5.009627 4.774755 6.088029 4.939398 4.372138 4.307689 4.624235 4.570431 4.967023 4.858602 4.873910 5.528930 7.092016 6.320084 6.751363 5.014609 5.444369 5.469691 4.650634 5.407546 5.458456 7.616621 4.247073 2.813914 5.483152 2.422020 2.421424 6.691869 1.398610 3.409130 1.397609 3.408096 0.000000 7.812260 7.458257 6.465823 5.852298 7.286708 6.405646 5.018866 4.970936 5.741411 4.655192 5.033759 4.399197 4.456407 7.161210 8.692281 8.115790 7.813813 6.058826 4.603544 4.710463 4.766401 6.359668 5.632006 7.270154 4.625821 3.414128 5.797315 2.149116 3.880634 7.058628 1.087122 2.482406 3.403831 4.966017 2.158635 0.000000 4.980709 4.416290 4.027634 4.319773 5.216512 4.056201 4.551125 4.573663 4.337736 5.379732 5.786553 6.015152 5.928715 4.351095 5.604885 4.677868 5.969386 4.821097 6.829199 6.687485 5.265383 4.952953 5.822931 8.258747 4.606925 3.414973 5.679999 3.881265 2.149013 6.686243 3.404466 4.967268 1.086974 2.482174 2.158593 4.304869 0.000000 7.041803 6.409460 5.582262 5.532114 6.975870 5.254502 5.071792 4.726296 4.848868 4.858197 5.022651 5.293875 5.561252 5.700192 7.826128 6.777468 7.704528 5.011182 5.770953 6.204982 5.463674 6.307473 6.470411 8.566672 5.333663 3.900728 6.569343 3.406137 3.406198 7.775049 2.159593 4.306990 2.159327 4.306958 1.086820 2.488375 2.489803 0.000000 7.952592 8.906132 8.685364 7.402090 6.580891 9.854255 7.473447 8.808107 9.907841 9.145824 10.212523 8.281131 6.885714 10.817230 8.359106 9.952614 5.848874 10.904926 8.769882 6.257476 6.431797 6.281808 4.508772 3.829814 5.009915 6.359461 3.957319 6.836012 7.455537 3.322795 8.222256 6.268091 8.743213 7.414117 9.086378 8.744518 9.600586 10.151929 0.000000 6.258437 7.432696 7.601511 6.577154 5.048377 8.949187 7.165493 8.573434 9.359998 9.304301 10.381438 8.807280 7.449775 9.757033 6.406231 8.377481 4.088084 10.430415 9.557922 7.201836 6.554933 5.256553 4.577436 4.398829 5.446369 6.836026 4.260322 7.784024 7.465678 3.203629 9.100669 7.607020 8.832066 7.018153 9.572837 9.876439 9.429775 10.640124 3.091287 0.000000 5.659931 6.818691 6.989340 5.992260 4.469821 8.330245 6.592283 7.991802 8.754196 8.744427 9.814995 8.287127 6.942433 9.130750 5.829245 7.760770 3.539511 9.822372 9.063495 6.746767 6.008589 4.703669 3.901842 4.730108 3.827906 5.229459 2.608742 6.242139 5.871311 1.338508 7.564304 6.141324 7.263206 5.454112 8.013531 8.382531 7.892425 9.093918 2.962178 2.248315 0.000000 5.247442 6.454979 6.689879 5.729091 4.053256 8.069196 6.434496 7.848324 8.555353 8.674113 9.745993 8.284826 6.953074 8.847227 5.385462 7.391346 3.046027 9.638000 9.106607 6.826742 5.941887 4.380526 3.915549 4.461218 4.449138 5.814589 3.280220 6.879315 6.337467 2.174715 8.164206 6.830081 7.715885 5.826736 8.535908 9.008488 8.272717 9.600992 3.393890 1.282376 1.336762 0.000000 5.142822 6.005005 6.024668 5.126804 4.097364 7.218736 5.716037 6.954732 7.604185 7.749777 8.739117 7.481661 6.346152 7.986087 5.508147 6.908152 3.628976 8.607288 8.298137 6.380058 5.404499 4.089247 4.209078 3.859794 5.936804 6.997618 5.162114 7.907801 7.380594 4.717442 9.002494 7.901636 8.546514 6.938638 9.293977 9.775383 9.013653 10.248621 5.290817 3.117027 4.535380 3.337415 0.000000 4.082085 5.336171 5.715548 4.921400 2.993091 7.129323 5.841657 7.216328 7.754363 8.194381 9.233387 8.000418 6.763427 7.830593 4.168745 6.228377 1.939065 8.839999 8.914831 6.836500 5.606737 3.576057 3.803806 4.768110 4.405183 5.615507 3.435894 6.808123 5.880421 2.602523 7.982399 6.943470 7.211574 5.229222 8.163397 8.902247 7.639075 9.188717 4.558696 2.251307 2.260114 1.284512 2.943816 0.000000 0.1185171 0.0632591 0.0540570 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 489 489 489 489 MxSgAt= 44 MxSgA2= 44. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 493 494 494 494 494 MxSgAt= 44 MxSgA2= 44. 1 -3.24067089e+00 1.53345261e+00 1.01172305e+00 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 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 35 6 6 6 6 6 1 6 1 6 1 6 1 1 1 55 8 8 6 55 8 0.000307322 -0.000092751 -0.000136802 -0.000304982 -0.000009766 -0.000153798 0.000054156 0.000113033 -0.000090142 -0.000086384 0.000576841 -0.000491653 0.000256869 0.000210816 -0.000067946 -0.000037749 -0.000028091 0.000055444 0.000094526 -0.000256855 0.000259955 -0.000393601 0.000045786 -0.000155844 0.000146132 -0.000002814 0.000244907 0.000179827 -0.000025013 0.000027707 -0.000030214 0.000031128 -0.000037058 -0.000119292 0.000120730 0.000031337 0.000361753 -0.000119082 0.000047192 0.000058351 0.000037595 -0.000028624 -0.000058397 0.000060794 0.000094846 0.000065415 -0.000027594 -0.000001053 0.000061122 0.000125753 -0.000013851 0.000034161 -0.000014742 -0.000088158 -0.000015950 -0.000041923 -0.000051581 -0.000014106 0.000007460 -0.000093219 0.000264379 -0.000149234 -0.000258588 -0.000457595 -0.000870476 -0.000303224 -0.004793276 0.004995816 0.000551436 0.000793062 -0.001815582 0.001097658 0.000211237 0.000661626 0.000168776 0.000096411 -0.000986353 0.000442727 -0.000820762 -0.003332351 0.001445688 0.000107687 0.001187397 -0.000733414 -0.000728912 0.000331963 -0.000861855 0.005457311 0.003179934 -0.008121616 0.000101333 -0.000018674 0.000329054 -0.000096623 -0.000168833 0.000122162 0.000575527 -0.000218507 0.000398551 0.000149999 0.000094764 0.000025939 -0.000086210 0.000089680 -0.000155133 -0.000112195 -0.000253113 0.000070091 -0.000024450 0.000111301 -0.000065361 -0.000104408 -0.000067099 -0.000006200 0.000471416 -0.001221053 -0.000091055 -0.005545291 0.000300539 -0.003121890 -0.000132025 -0.004772021 0.012819313 0.003617838 0.005286894 -0.008808468 -0.000586418 0.000018370 0.000704393 0.001083007 -0.003096297 0.004999358 0.012819313 0.002071718 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1395.19385983187 -1395.19386040992 -0.000000578051 -1395.19386041010 -0.000000000186 -1395.19386041856 -0.000000008452 -1395.19386041923 -0.000000000676 -1395.19386041967 -0.000000000438 -1395.19386041973 -0.000000000063 -1395.19386042 7 1.282292516734e+03 -9.553576156628e+03 3.730730879414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 785694 IEndB= 785694 NGot= 805306368 MDV= 804789821 LenX= 804789821 LenY= 804537315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT115768.600S 2026-06-29T19:11:48.000 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.152842 -0.170968 0.160432 0.221793 0.035409 -0.195291 0.204813 0.158329 -0.196686 -0.172999 0.161858 -0.157046 0.024740 0.152724 0.162043 0.162170 0.190692 0.152441 0.162844 0.195067 -0.402677 -0.423969 0.057091 -0.707456 0.033583 0.020070 -0.261775 -0.160522 -0.158737 0.364286 -0.146411 0.157442 -0.146218 0.154724 -0.142566 0.134487 0.134392 0.131839 0.871246 -0.727600 -0.705181 0.623452 0.865607 -0.664630 0.00000 -10.23114 -10.22784 -10.22487 -10.22215 -10.20910 -10.20761 -10.20640 -10.20550 -10.20354 -10.19841 -10.19779 -10.19766 -10.19681 -10.19094 -10.17734 -10.17687 -10.17647 -10.17633 -10.17542 -10.15652 -10.13520 -4.45400 -2.75188 -2.75109 -2.74434 -1.01509 -1.01299 -0.96596 -0.96551 -0.93814 -0.85320 -0.85069 -0.84746 -0.84561 -0.81187 -0.80394 -0.76414 -0.75102 -0.74813 -0.73612 -0.70119 -0.69246 -0.65927 -0.64849 -0.63669 -0.60548 -0.60459 -0.59499 -0.55872 -0.53806 -0.52548 -0.51563 -0.49271 -0.49137 -0.49116 -0.48913 -0.48900 -0.48725 -0.48318 -0.48304 -0.47415 -0.46775 -0.45250 -0.44141 -0.44093 -0.43575 -0.42555 -0.42228 -0.41974 -0.41168 -0.41145 -0.40650 -0.39148 -0.38786 -0.37382 -0.36754 -0.35882 -0.34773 -0.34402 -0.34092 -0.33680 -0.33303 -0.32045 -0.31760 -0.30376 -0.30319 -0.29756 -0.28636 -0.26134 -0.25790 -0.24810 -0.24454 -0.24037 -0.23558 -0.23385 -0.22756 -0.21127 -0.20849 -0.19928 -0.19352 -0.19046 -0.18733 -0.17956 -0.17361 -0.17082 -0.13638 -0.05857 -0.05588 -0.01944 -0.01680 -0.00991 -0.00859 0.00535 0.00753 0.01442 0.01664 0.02010 0.02236 0.02541 0.04181 0.04588 0.05482 0.05754 0.06338 0.06713 0.07509 0.08120 0.08577 0.09083 0.10138 0.10680 0.10800 0.11608 0.12454 0.13050 0.13132 0.13771 0.14654 0.15838 0.16246 0.16700 0.17296 0.17854 0.19086 0.19356 0.19666 0.20198 0.20554 0.21472 0.22427 0.23358 0.24586 0.24696 0.25228 0.25775 0.26503 0.27106 0.28824 0.28963 0.29884 0.30445 0.31009 0.31048 0.31519 0.31944 0.32434 0.33033 0.33372 0.33548 0.34673 0.35681 0.35869 0.36946 0.37114 0.37745 0.38870 0.39019 0.40377 0.41520 0.42678 0.44381 0.45490 0.46422 0.47098 0.47747 0.48630 0.49223 0.50222 0.50942 0.51022 0.52014 0.53157 0.53708 0.54017 0.54763 0.55653 0.55956 0.56113 0.56239 0.57084 0.57310 0.57756 0.58200 0.58698 0.59118 0.59928 0.60654 0.60954 0.61264 0.61660 0.61881 0.62303 0.62673 0.62964 0.63066 0.63571 0.64301 0.64608 0.65595 0.66571 0.67014 0.67724 0.68080 0.68532 0.69164 0.69693 0.70367 0.71124 0.71979 0.72368 0.73613 0.74418 0.75896 0.77234 0.78143 0.79536 0.80574 0.81422 0.82182 0.82815 0.82994 0.83648 0.84418 0.84979 0.84985 0.85278 0.85680 0.86120 0.87317 0.88885 0.89722 0.90411 0.90911 0.91684 0.92252 0.93192 0.94127 0.95348 0.95882 0.96780 0.96983 0.97660 0.98382 0.98678 0.99759 1.02086 1.02153 1.02639 1.03376 1.03834 1.04910 1.07139 1.07514 1.08479 1.09578 1.10219 1.11287 1.12100 1.12275 1.13498 1.15028 1.15740 1.16673 1.17149 1.17546 1.17726 1.19384 1.20538 1.20955 1.21109 1.22471 1.23573 1.23866 1.24891 1.25609 1.25897 1.26473 1.27797 1.28551 1.30021 1.31875 1.33939 1.34963 1.36691 1.37772 1.38502 1.39224 1.40571 1.41438 1.42651 1.43865 1.44924 1.45365 1.45983 1.46805 1.47144 1.47504 1.48077 1.48912 1.49030 1.49244 1.50119 1.50910 1.51867 1.52672 1.52906 1.54230 1.55466 1.60164 1.60986 1.62848 1.65971 1.66780 1.69280 1.71846 1.72702 1.75238 1.76144 1.78368 1.79397 1.79722 1.80659 1.81608 1.82271 1.83788 1.83846 1.85066 1.86319 1.86861 1.88271 1.88820 1.89276 1.90971 1.92176 1.92786 1.93679 1.93908 1.94545 1.94789 1.95100 1.96379 1.96906 1.97219 1.97718 1.99056 1.99409 1.99748 2.00637 2.04084 2.04481 2.04919 2.05178 2.06425 2.06915 2.08754 2.09909 2.10960 2.11831 2.13965 2.15707 2.16166 2.16481 2.18015 2.19178 2.20255 2.20778 2.21390 2.22311 2.22606 2.24713 2.25472 2.26530 2.27796 2.28479 2.29439 2.30178 2.31030 2.31544 2.31917 2.32695 2.33700 2.35034 2.35101 2.37420 2.39989 2.42338 2.49839 2.52680 2.53286 2.57971 2.60903 2.61159 2.61765 2.63298 2.64020 2.64152 2.65789 2.66066 2.67518 2.69166 2.70481 2.72568 2.72857 2.73560 2.75220 2.75513 2.75950 2.76148 2.79903 2.81686 2.82727 2.84444 2.86064 2.87982 2.88701 2.88994 2.89436 2.91618 2.92574 2.93444 2.95859 3.01461 3.05920 3.06432 3.10972 3.14282 3.15719 3.16296 3.19693 3.32857 3.35099 3.43134 3.51135 3.52042 3.64073 8.26153 19.69252 19.71018 20.37529 20.41680 20.46299 20.47128 20.87764 20.94348 57.61636 57.68287 57.74898 78.50965 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.165133 -0.178250 0.153777 0.190488 -0.026583 -0.197076 0.215840 0.158287 -0.199087 -0.171535 0.164099 -0.156186 0.040865 0.153483 0.167304 0.160916 0.259465 0.153527 0.164742 0.198951 -0.424502 -0.424489 0.020987 -0.709111 0.080028 0.022046 -0.365410 -0.155910 -0.160764 0.372129 -0.145438 0.160074 -0.145998 0.162635 -0.140773 0.140068 0.140007 0.136825 0.850772 -0.671809 -0.694070 0.640724 0.859506 -0.635419 0.00000 3.08676792e+00 -5.48217485e-01 -1.41718262e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8458 -1.3934 -3.6021 8.7449 -296.3392 -148.7073 -184.3061 -24.4681 31.6173 7.1864 -86.5550 61.0769 25.4781 -24.4681 31.6173 7.1864 3789.2705 364.2876 -61.3914 537.0820 383.5799 -76.5646 780.8371 37.7313 44.4513 -23.0099 -42502.8217 -5255.5804 -5076.2146 -2441.1149 -2227.3817 -953.1431 446.9014 -829.7883 984.9557 -3619.7863 -5598.6910 -2105.3097 235.9839 -459.1174 341.3166 0 -1395.1938604 5.013E-9 5.655E-4 -64.3515419,45.4092005,18.9423414,-18.1914344,23.5066976,5.3429057 C01 [X(C21H14Br1Cs2Cu1N2O3)] 3.0867679 -0.5482175 -1.4171826 -0.000010211 0.000005374 0.000005358 0.000005173 0.000000727 0.000007050 -0.000005476 -0.000005109 0.000001835 -0.000008750 0.000001163 -0.000002616 -0.000007108 -0.000004985 0.000005415 -0.000000495 -0.000001185 -0.000001590 -0.000000170 0.000002558 -0.000002288 -0.000004627 -0.000002018 -0.000006897 -0.000001046 -0.000001366 -0.000005808 0.000000587 -0.000000949 -0.000010936 -0.000000139 -0.000001980 -0.000012718 0.000000946 -0.000002818 -0.000010600 -0.000005073 -0.000001937 -0.000012468 -0.000002291 -0.000000704 -0.000000961 -0.000003478 -0.000000440 0.000011458 -0.000003895 -0.000000113 0.000006271 -0.000002183 -0.000003696 0.000010274 -0.000000966 -0.000001049 -0.000007291 -0.000000667 -0.000001600 -0.000014093 -0.000001418 -0.000001609 -0.000008430 0.000000812 -0.000002801 -0.000001727 0.000001144 -0.000002139 0.000008456 -0.000002605 0.000000680 -0.000004426 -0.000008478 0.000000732 -0.000003663 0.000017806 -0.000003638 0.000018898 0.000000212 -0.000003432 -0.000002222 -0.000266725 0.000037940 -0.000147741 0.000007810 0.000005942 -0.000002414 0.000008282 0.000004528 0.000001023 -0.003613876 0.000880771 -0.002409415 0.000010156 0.000002386 -0.000005342 0.000007540 0.000001754 -0.000004349 0.000009035 0.000002539 0.000000603 0.000004521 0.000002029 0.000004836 0.000009718 0.000003212 -0.000003486 0.000010986 0.000003002 -0.000008015 0.000008453 0.000003029 0.000000898 0.000011990 0.000003612 -0.000005490 -0.000000981 0.000002716 0.000004731 -0.000004864 -0.000003894 0.000012302 0.003875086 -0.000909807 0.002573031 -0.000017837 -0.000000141 0.000000304 -0.000015546 -0.000001205 0.000010419 -0.000001355 -0.000006079 0.000011822 737.4972 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6731,-4.0708,-.3543;-4.4775,-4.6985,-.0593;-3.2917,-3.9325,.0124;-3.404,-2.5409,-.2415;-5.6848,-2.6846,-.6208;-2.01,-4.4893,.3433;-2.2396,-1.6968,-.0855;-.9879,-2.2799,.241;-.9027,-3.6993,.4397;.1152,-1.4099,.3857;1.0904,-1.8191,.6371;-.0621,-.0503,.2126;-1.3485,.4358,-.0845;-1.9415,-5.5596,.5208;-6.605,-4.627,-.3921;-4.4369,-5.7678,.134;-6.5999,-2.1321,-.8606;.0634,-4.1293,.6911;.7651,.6447,.3157;-1.5402,1.496,-.2204;-2.4043,-.3577,-.2176;-4.573,-1.9509,-.5905;-4.4144,.3188,-.3869;-4.0216,2.0216,-2.2278;-5.1628,.1903,1.6874;-4.2105,-.3633,2.6067;-6.0558,.5696,.9129;-3.1666,.4174,3.1416;-4.2679,-1.734,2.9321;-7.1667,.704,.3021;-2.2072,-.1596,3.9706;-3.1125,1.4712,2.8845;-3.3053,-2.3032,3.7639;-5.0644,-2.3408,2.5131;-2.2696,-1.5214,4.2831;-1.4045,.4543,4.3715;-3.3591,-3.3631,3.999;-1.5172,-1.9685,4.9273;-7.3281,3.661,-1.2048;-8.3041,1.1167,-2.6642;-8.2628,.9614,-.4217;-8.1292,.3896,-1.6225;-6.1405,-.5946,-4.1155;-7.7916,-.8479,-1.6915; Gaussian 09 GINC-G8NODEAG1 ROOT Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 737.4972 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.6731,-4.0708,-.3543;-4.4775,-4.6985,-.0593;-3.2917,-3.9325,.0124;-3.404,-2.5409,-.2415;-5.6848,-2.6846,-.6208;-2.01,-4.4893,.3433;-2.2396,-1.6968,-.0854;-.9879,-2.2799,.241;-.9027,-3.6993,.4397;.1152,-1.4099,.3857;1.0904,-1.8191,.6371;-.0621,-.0503,.2126;-1.3485,.4358,-.0845;-1.9415,-5.5596,.5208;-6.605,-4.627,-.3921;-4.4369,-5.7678,.134;-6.5999,-2.1321,-.8606;.0634,-4.1293,.6911;.7651,.6447,.3157;-1.5402,1.496,-.2204;-2.4043,-.3577,-.2176;-4.573,-1.9509,-.5905;-4.4144,.3188,-.3869;-4.0216,2.0216,-2.2278;-5.1628,.1903,1.6874;-4.2105,-.3633,2.6067;-6.0558,.5696,.9129;-3.1666,.4174,3.1416;-4.2679,-1.734,2.9321;-7.1667,.704,.3021;-2.2072,-.1596,3.9706;-3.1125,1.4712,2.8845;-3.3053,-2.3032,3.7639;-5.0644,-2.3408,2.5131;-2.2696,-1.5214,4.2831;-1.4045,.4543,4.3715;-3.3591,-3.3631,3.999;-1.5172,-1.9685,4.9273;-7.3281,3.661,-1.2048;-8.3041,1.1167,-2.6642;-8.2628,.9614,-.4217;-8.1292,.3896,-1.6225;-6.1405,-.5946,-4.1155;-7.7916,-.8479,-1.6915; Title Card Required 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 12 12 12 12 12 1 12 1 12 1 12 1 1 1 133 16 16 12 133 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 132.9054290 15.9949146 15.9949146 12.0000000 132.9054290 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 0 0 0 0 0 1 0 1 0 1 0 1 1 1 0 0 0 0 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 0.0000000 -5.6000000 -5.6000000 -3.6000000 0.0000000 -5.6000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3579945.1.iqtc12.q/Gau-3364293.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 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 22 23 23 23 24 25 25 26 26 27 28 28 29 29 30 31 31 33 33 35 39 39 39 40 40 41 42 42 43 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 27 39 26 27 28 29 30 31 32 33 34 41 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.3822 1.4117 1.0859 1.4135 1.0874 1.419 1.436 1.4466 1.3552 1.0955 1.3324 1.3636 1.0871 1.4189 1.3557 1.4358 1.4123 1.0869 1.0871 1.382 1.4069 1.0853 1.0859 1.3274 2.2843 2.5382 2.2089 2.1087 3.8298 1.4348 1.2414 1.409 1.4099 1.2748 1.393 1.0861 1.3938 1.0855 1.3385 1.3986 1.0871 1.3976 1.087 1.0868 3.0913 2.9622 3.3939 1.2824 3.117 1.3368 3.3374 1.2845 2.9438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 4 4 5 22 22 22 24 24 23 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 40 40 41 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 22 22 22 23 23 23 23 23 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 42 42 42 42 43 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 5 23 23 24 25 27 25 27 39 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 41 44 44 44 119.5595 121.1429 119.2962 119.3691 121.1156 119.508 117.1268 123.3872 119.4798 119.2893 122.7753 117.9072 122.9168 121.9764 115.106 121.0924 118.4005 120.5066 119.6755 117.909 122.3803 119.3711 117.3502 123.2603 120.9776 120.5965 118.4124 119.5012 119.5378 120.9601 118.9235 121.3477 119.7226 121.6789 122.816 115.5051 118.9481 119.0693 110.4732 127.3814 127.7816 90.1361 96.8375 140.5811 119.1923 87.6977 113.5334 121.4102 119.7354 118.7636 113.2958 163.3229 120.4434 118.988 120.5612 120.4416 118.9648 120.5875 120.3629 119.6082 120.0283 120.3307 119.5459 120.1206 119.6563 120.1419 120.2018 78.1215 87.3019 76.0125 43.5399 103.6236 118.264 122.5787 119.1201 43.4931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 26 39 39 41 26 39 39 41 25 40 42 42 25 40 42 42 27 43 44 43 27 43 44 43 5 25 1 37 5 25 1 37 -1 -1 -1 -1 -2 -2 -2 -2 176.5099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 148.216 154.5132 160.7099 175.3962 236.0234 206.9415 204.9567 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 20 4 4 4 5 5 5 22 25 27 22 24 22 24 23 23 23 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 39 44 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 40 42 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 23 23 23 23 24 24 24 25 25 27 27 39 39 39 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 43 43 42 42 43 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 13 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 7 24 25 27 24 25 27 39 39 39 26 26 30 30 40 41 42 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 44 44 43 43 40 1.9981 -178.9891 -178.4431 0.5698 179.9913 -0.3692 0.4242 -179.9363 -0.6259 178.4616 -179.6548 -0.5673 175.524 -2.5038 -3.6008 178.3714 -177.9494 1.7756 1.1177 -179.1574 3.7011 -174.1942 -178.1753 3.9294 4.1689 165.7902 -173.8847 -12.2634 -2.6853 -160.863 176.9804 18.8028 1.3303 179.9715 -178.3888 0.2523 -1.3165 -179.8077 176.4811 -2.0102 -179.6923 2.4731 -1.2136 -179.8838 177.1838 -1.4864 179.9025 0.2347 1.4749 -178.1929 0.98 -179.9311 -178.6828 0.4061 179.4256 -0.5578 0.3216 -179.6618 -1.1603 178.8555 100.1949 -91.4867 -124.2037 -100.0974 68.221 35.5039 121.599 -39.8069 -5.6759 72.1413 -122.4554 -87.134 53.5632 -74.1607 -31.187 -51.4958 80.0723 -96.4186 -150.7368 31.9108 -176.21 2.8029 0.314 179.3269 176.3655 -2.7453 -0.2182 -179.3289 -0.0556 179.6718 -179.0529 0.6746 -0.1369 -179.526 178.9593 -0.4298 -0.3026 179.773 179.9711 0.0466 0.3986 -179.677 179.7842 -0.2914 120.5088 1.0285 -33.841 -116.8692 150.2508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00277 0.00375 0.00480 0.00677 0.00685 0.00791 0.00823 0.00917 0.01060 0.01183 0.01280 0.01359 0.01474 0.01517 0.01615 0.01690 0.01707 0.01727 0.01753 0.01807 0.01848 0.01869 0.01990 0.02062 0.02143 0.02149 0.02233 0.02256 0.02335 0.02398 0.02402 0.02463 0.02521 0.02589 0.02620 0.02687 0.02756 0.02782 0.02808 0.02839 0.02926 0.03100 0.03274 0.03408 0.03660 0.04943 0.06103 0.06660 0.10018 0.11068 0.11088 0.11294 0.11638 0.11771 0.11981 0.12258 0.12453 0.12480 0.12634 0.12906 0.13063 0.13182 0.14014 0.14325 0.16273 0.17345 0.17800 0.18499 0.18850 0.19348 0.19362 0.19481 0.19931 0.20128 0.20270 0.20558 0.21283 0.21954 0.23011 0.26257 0.27264 0.27749 0.29222 0.31758 0.32834 0.34365 0.35255 0.35587 0.35833 0.35938 0.35975 0.36084 0.36129 0.36134 0.36218 0.36238 0.36265 0.36396 0.36527 0.36786 0.37212 0.37950 0.39115 0.41804 0.41846 0.43025 0.43609 0.44104 0.45286 0.46243 0.46582 0.47048 0.50304 0.51228 0.51256 0.52269 0.52805 0.55446 0.56465 0.65904 0.75080 0.80441 1.02304 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 66.64 degrees. 1 2 1 0.00016643 0.00000002 0.00000000 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 2.61205 2.66769 2.05197 2.67111 2.05496 2.68147 2.71372 2.73369 2.56098 2.07017 2.51788 2.57689 2.05424 2.68130 2.56193 2.71329 2.66894 2.05396 2.05426 2.61162 2.65857 2.05092 2.05213 2.50847 4.31675 4.79654 4.17425 3.98484 7.23730 2.71130 2.34595 2.66267 2.66436 2.40911 2.63240 2.05246 2.63384 2.05129 2.52941 2.64299 2.05436 2.64110 2.05408 2.05379 5.84169 5.59771 6.41352 2.42334 5.89033 2.52611 6.30680 2.42738 5.56301 2.08671 2.11434 2.08211 2.08338 2.11387 2.08581 2.04425 2.15351 2.08532 2.08199 2.14283 2.05787 2.14530 2.12889 2.00898 2.11346 2.06648 2.10324 2.08873 2.05790 2.13594 2.08342 2.04815 2.15130 2.11146 2.10481 2.06669 2.08569 2.08633 2.11115 2.07561 2.11792 2.08955 2.12370 2.14354 2.01594 2.07604 2.07815 1.92812 2.22322 2.23021 1.57317 1.69013 2.45360 2.08030 1.53061 1.98153 2.11901 2.08978 2.07282 1.97739 2.85052 2.10213 2.07673 2.10419 2.10210 2.07633 2.10465 2.10073 2.08756 2.09489 2.10017 2.08647 2.09650 2.08840 2.09687 2.09792 1.36348 1.52371 1.32667 0.75992 1.80857 2.06410 2.13940 2.07904 0.75910 3.08068 2.58686 2.69676 2.80492 3.06124 4.11938 3.61181 3.57717 0.03487 -3.12395 -3.11442 0.00994 3.14144 -0.00644 0.00740 -3.14048 -0.01092 3.11474 -3.13557 -0.00990 3.06347 -0.04370 -0.06285 3.11317 -3.10580 0.03099 0.01951 -3.12689 0.06460 -3.04026 -3.10975 0.06858 0.07276 2.89358 -3.03486 -0.21404 -0.04687 -2.80759 3.08889 0.32817 0.02322 3.14110 -3.11347 0.00440 -0.02298 -3.13824 3.08018 -0.03508 -3.13622 0.04316 -0.02118 -3.13956 3.09244 -0.02594 3.13989 0.00410 0.02574 -3.11005 0.01710 -3.14039 -3.11860 0.00709 3.13157 -0.00973 0.00561 -3.13569 -0.02025 3.12162 1.74873 -1.59674 -2.16776 -1.74703 1.19068 0.61966 2.12230 -0.69476 -0.09906 1.25910 -2.13725 -1.52078 0.93485 -1.29435 -0.54432 -0.89877 1.39752 -1.68282 -2.63085 0.55695 -3.07545 0.04892 0.00548 3.12985 3.07816 -0.04791 -0.00381 -3.12988 -0.00097 3.13587 -3.12506 0.01177 -0.00239 -3.13332 3.12343 -0.00750 -0.00528 3.13763 3.14109 0.00081 0.00696 -3.13596 3.13783 -0.00509 2.10328 0.01795 -0.59064 -2.03975 2.62237 0.00000 -0.00001 0.00000 -0.00001 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 -0.00008 -0.00002 0.00001 -0.00006 0.00000 0.00009 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00006 0.00004 0.00000 -0.00010 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00006 0.00006 -0.00006 -0.00008 -0.00052 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00011 0.00008 0.00009 -0.00017 0.00003 0.00001 0.00017 0.00013 -0.00003 0.00000 0.00002 0.00012 0.00011 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 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00015 0.00007 0.00009 0.00019 0.00011 0.00013 -0.00013 -0.00007 -0.00014 0.00002 0.00001 0.00000 0.00015 0.00011 0.00010 0.00009 0.00015 0.00012 0.00022 0.00021 -0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00010 -0.00009 2.61206 2.66767 2.05197 2.67110 2.05496 2.68149 2.71372 2.73370 2.56096 2.07016 2.51789 2.57689 2.05424 2.68129 2.56192 2.71329 2.66895 2.05396 2.05426 2.61162 2.65858 2.05092 2.05214 2.50847 4.31691 4.79658 4.17449 3.98476 7.23708 2.71128 2.34597 2.66268 2.66436 2.40911 2.63240 2.05246 2.63385 2.05129 2.52941 2.64299 2.05436 2.64110 2.05408 2.05379 5.84196 5.59783 6.41380 2.42333 5.88998 2.52612 6.30650 2.42739 5.56293 2.08670 2.11434 2.08212 2.08339 2.11385 2.08582 2.04425 2.15351 2.08532 2.08198 2.14284 2.05787 2.14529 2.12889 2.00899 2.11346 2.06647 2.10324 2.08873 2.05791 2.13594 2.08343 2.04815 2.15129 2.11146 2.10481 2.06668 2.08569 2.08633 2.11116 2.07561 2.11792 2.08955 2.12370 2.14354 2.01595 2.07604 2.07815 1.92809 2.22327 2.23043 1.57308 1.69007 2.45346 2.08018 1.53070 1.98161 2.11899 2.08980 2.07281 1.97734 2.85041 2.10213 2.07673 2.10419 2.10210 2.07633 2.10465 2.10073 2.08756 2.09489 2.10017 2.08647 2.09650 2.08840 2.09687 2.09792 1.36353 1.52369 1.32671 0.75989 1.80849 2.06409 2.13941 2.07903 0.75913 3.08069 2.58683 2.69679 2.80488 3.06131 4.11948 3.61184 3.57735 0.03485 -3.12397 -3.11443 0.00994 3.14149 -0.00643 0.00744 -3.14048 -0.01093 3.11474 -3.13558 -0.00991 3.06351 -0.04366 -0.06281 3.11321 -3.10581 0.03097 0.01950 -3.12690 0.06456 -3.04032 -3.10979 0.06852 0.07271 2.89358 -3.03491 -0.21403 -0.04685 -2.80761 3.08888 0.32812 0.02319 3.14108 -3.11349 0.00439 -0.02297 -3.13824 3.08021 -0.03506 -3.13620 0.04317 -0.02116 -3.13954 3.09247 -0.02591 3.13987 0.00408 0.02571 -3.11008 0.01710 -3.14040 -3.11861 0.00708 3.13156 -0.00971 0.00561 -3.13566 -0.02028 3.12162 1.74888 -1.59668 -2.16767 -1.74684 1.19079 0.61979 2.12217 -0.69483 -0.09920 1.25912 -2.13724 -1.52078 0.93500 -1.29423 -0.54422 -0.89868 1.39768 -1.68270 -2.63063 0.55716 -3.07549 0.04889 0.00547 3.12985 3.07821 -0.04789 -0.00379 -3.12989 -0.00097 3.13588 -3.12508 0.01177 -0.00240 -3.13333 3.12345 -0.00749 -0.00527 3.13764 3.14108 0.00081 0.00695 -3.13596 3.13782 -0.00509 2.10329 0.01800 -0.59066 -2.03965 2.62228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000753 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.061857e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 22 23 23 23 24 25 25 26 26 27 28 28 29 29 30 31 31 33 33 35 39 39 39 40 40 41 42 42 43 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 27 39 26 27 28 29 30 31 32 33 34 41 35 36 35 37 38 40 41 42 42 43 42 43 44 44 1.3822 1.4117 1.0859 1.4135 1.0874 1.419 1.436 1.4466 1.3552 1.0955 1.3324 1.3636 1.0871 1.4189 1.3557 1.4358 1.4123 1.0869 1.0871 1.382 1.4069 1.0853 1.0859 1.3274 2.2843 2.5382 2.2089 2.1087 3.8298 1.4348 1.2414 1.409 1.4099 1.2748 1.393 1.0861 1.3938 1.0855 1.3385 1.3986 1.0871 1.3976 1.087 1.0868 3.0913 2.9622 3.3939 1.2824 3.117 1.3368 3.3374 1.2845 2.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0046|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 4 4 5 22 22 22 24 24 23 23 25 25 28 23 25 26 26 31 26 26 33 28 28 35 29 29 35 31 31 33 24 24 24 40 39 40 40 41 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 22 22 22 23 23 23 23 23 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 33 33 33 35 35 35 39 39 39 39 42 42 42 42 43 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 5 23 23 24 25 27 25 27 39 26 28 29 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 40 41 42 41 43 41 44 44 44 119.5595 121.1429 119.2962 119.3691 121.1156 119.508 117.1268 123.3872 119.4798 119.2893 122.7753 117.9072 122.9168 121.9764 115.106 121.0924 118.4005 120.5066 119.6755 117.909 122.3803 119.3711 117.3502 123.2603 120.9776 120.5965 118.4124 119.5012 119.5378 120.9601 118.9235 121.3477 119.7226 121.6789 122.816 115.5051 118.9481 119.0693 110.4732 127.3814 127.7816 90.1361 96.8375 140.5811 119.1923 87.6977 113.5334 121.4102 119.7354 118.7636 113.2958 163.3229 120.4434 118.988 120.5612 120.4416 118.9648 120.5875 120.3629 119.6082 120.0283 120.3307 119.5459 120.1206 119.6563 120.1419 120.2018 78.1215 87.3019 76.0125 43.5399 103.6236 118.264 122.5787 119.1201 43.4931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 26 39 39 41 26 39 39 25 40 42 42 25 40 42 27 43 44 43 27 43 44 5 25 1 37 5 25 1 -1 -1 -1 -1 -2 -2 -2 176.5099 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 148.216 154.5132 160.7099 175.3962 236.0234 206.9415 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 3 7 7 1 1 17 17 3 3 14 14 4 4 21 21 4 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 20 4 4 4 5 5 5 22 25 27 22 24 22 24 23 23 23 23 23 28 29 25 25 29 29 25 25 28 28 26 26 32 32 26 26 34 34 28 28 36 36 29 29 37 37 24 41 24 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 39 39 39 40 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 22 22 22 22 9 9 9 9 8 8 8 8 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 23 23 23 23 24 24 24 25 25 27 27 39 39 39 26 26 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 43 43 42 42 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 23 5 23 4 23 4 23 8 18 8 18 9 10 9 10 13 13 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 7 24 25 27 24 25 27 39 39 39 26 26 30 30 40 41 42 28 29 30 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 44 44 43 43 1.9981 -178.9891 -178.4431 0.5698 179.9913 -0.3692 0.4242 -179.9363 -0.6259 178.4616 -179.6548 -0.5673 175.524 -2.5038 -3.6008 178.3714 -177.9494 1.7756 1.1177 -179.1574 3.7011 -174.1942 -178.1753 3.9294 4.1689 165.7902 -173.8847 -12.2634 -2.6853 -160.863 176.9804 18.8028 1.3303 179.9715 -178.3888 0.2523 -1.3165 -179.8077 176.4811 -2.0102 -179.6923 2.4731 -1.2136 -179.8838 177.1838 -1.4864 179.9025 0.2347 1.4749 -178.1929 0.98 -179.9311 -178.6828 0.4061 179.4256 -0.5578 0.3216 -179.6618 -1.1603 178.8555 100.1949 -91.4867 -124.2037 -100.0974 68.221 35.5039 121.599 -39.8069 -5.6759 72.1413 -122.4554 -87.134 53.5632 -74.1607 -31.187 -51.4958 80.0723 -96.4186 -150.7368 31.9108 -176.21 2.8029 0.314 179.3269 176.3655 -2.7453 -0.2182 -179.3289 -0.0556 179.6718 -179.0529 0.6746 -0.1369 -179.526 178.9593 -0.4298 -0.3026 179.773 179.9711 0.0466 0.3986 -179.677 179.7842 -0.2914 120.5088 1.0285 -33.841 -116.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3 -0.0819910091 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.382236 0.000000 2.413489 1.413491 0.000000 2.739038 2.416712 1.418974 0.000000 1.411678 2.414258 2.772212 2.316581 0.000000 3.752362 2.508817 1.436037 2.466022 4.206000 0.000000 4.182977 3.744132 2.472769 1.446605 3.623748 2.834501 0.000000 5.051033 4.256345 2.844387 2.477556 4.792381 2.436499 1.418881 0.000000 4.850319 3.745167 2.438077 2.839443 5.002285 1.363630 2.464379 1.435810 0.000000 6.413481 5.666139 4.255529 3.749289 6.023073 3.741793 2.418528 1.412344 2.506113 0.000000 7.197083 6.306844 4.904982 4.635969 6.945075 4.102247 3.409658 2.165303 2.747073 1.087068 0.000000 6.926016 6.416766 5.053880 4.192574 6.264857 4.849365 2.746160 2.414375 3.751518 1.382009 2.153462 0.000000 6.251789 6.012619 4.781956 3.620851 5.369143 4.987687 2.311300 2.758787 4.191991 2.402055 3.399041 1.406857 0.000000 4.111842 2.740280 2.174596 3.439787 4.856028 1.087057 3.921373 3.426923 2.132174 4.633369 4.816284 5.829194 6.054942 0.000000 1.085856 2.154558 3.409377 3.823698 2.161497 4.655468 5.266535 6.120523 5.836817 7.491003 8.256004 8.007555 7.304584 4.842621 0.000000 2.155596 1.087437 2.166713 3.408895 3.410776 2.750994 4.631304 4.906325 4.106379 6.306811 6.811411 7.199635 6.933276 2.533724 2.505781 0.000000 2.207648 3.425312 3.866209 3.280876 1.095489 5.298344 4.449988 5.720957 6.050199 6.867812 7.840987 6.944648 5.896913 5.946097 2.538482 4.345809 0.000000 5.831307 4.637518 3.428693 3.926236 6.070409 2.132989 3.438545 2.174403 1.086908 2.736972 2.528685 4.108890 4.840938 2.468688 6.774084 4.821566 7.127106 0.000000 8.008480 7.494942 6.123703 5.276353 7.318612 5.836051 3.830378 3.410537 4.654804 2.156015 2.505862 1.085299 2.161287 6.772014 9.088976 8.259126 7.958483 4.839789 0.000000 6.934578 6.857449 5.708776 4.446444 5.900414 6.030101 3.271308 3.843865 5.275763 3.398789 4.318039 2.182466 1.085943 7.105727 7.948093 7.828084 6.258857 5.919963 2.515315 0.000000 4.948873 4.813052 3.690474 2.401366 4.042089 4.188132 1.355713 2.431356 3.722064 2.796248 3.883217 2.401139 1.327428 5.274396 5.991916 5.790030 4.600525 4.597868 3.366669 2.045175 0.000000 2.400061 2.800110 2.435593 1.355211 1.332403 3.726200 2.400919 3.694925 4.194014 4.819201 5.796402 4.960373 4.043465 4.602456 3.366000 3.887485 2.052808 5.280555 6.004460 4.606039 2.716709 0.000000 4.566696 5.028374 4.415152 3.036502 3.269427 5.425149 2.980506 4.346055 5.400086 4.909389 5.993475 4.408816 3.082978 6.441634 5.409255 6.108936 3.317841 6.402979 5.237074 3.110328 2.127580 2.284328 0.000000 6.584462 7.075977 6.403294 5.014304 5.243740 7.283432 4.646674 5.813832 7.040724 5.976439 7.006464 5.091660 3.775382 8.327988 7.365309 8.150178 5.076471 7.939756 5.592634 3.234638 3.509568 4.331884 2.538222 0.000000 4.752562 5.236491 4.827446 3.778110 3.723640 5.800476 3.905043 5.061953 5.902096 5.666709 6.651535 5.315025 4.212932 6.693202 5.441591 6.199962 3.735148 6.853065 6.101450 4.297339 3.396820 3.181419 2.208915 4.470406 0.000000 4.965177 5.096297 4.507067 3.674947 4.240139 5.195093 3.593128 4.433373 5.173660 4.973876 5.839355 4.799884 4.009072 6.041557 5.736312 5.947612 4.567280 6.009845 5.569688 4.310441 3.352492 3.588040 3.077125 5.394074 1.434758 0.000000 4.825578 5.584694 5.359104 4.247396 3.616592 6.502711 4.549360 5.852704 6.708371 6.502054 7.539865 6.066170 4.813661 7.392420 5.386043 6.587153 3.277309 7.718354 6.847386 4.746850 3.933314 3.288110 2.108687 4.013755 1.241425 2.672907 0.000000 6.216774 6.175388 5.359885 4.500375 5.488077 5.765688 3.967703 4.520474 5.419632 4.658641 5.421766 4.293590 3.703166 6.640235 7.053715 6.993951 5.857031 6.091725 4.847154 3.887279 3.530677 4.638421 3.743901 5.668725 2.480130 1.409024 3.652082 0.000000 4.270395 4.216661 3.782974 3.386666 3.941357 4.403592 3.636055 4.277611 4.625935 5.079378 5.829676 5.283841 4.725553 5.085411 4.988137 4.912180 4.470010 5.433184 6.150962 5.273602 3.909949 3.542428 3.905274 6.386651 2.460303 1.409919 3.546857 2.425926 0.000000 5.045818 6.045535 6.049463 4.998273 3.811814 7.318653 5.494535 6.861765 7.658029 7.582891 8.640419 7.145013 5.837167 8.159777 5.405234 7.025950 3.117121 8.705472 7.932006 5.705871 4.906826 3.817309 2.863230 4.245950 2.489675 3.897355 1.274846 4.913828 4.611226 0.000000 6.783502 6.480394 5.574790 4.984520 6.288902 5.651801 4.337720 4.460067 5.167122 4.450604 4.973968 4.328496 4.187601 6.413401 7.637489 7.151447 6.821061 5.627551 4.779065 4.555208 4.197521 5.441457 4.907972 6.816829 3.751105 2.432045 4.969166 1.393006 2.793516 6.228953 0.000000 6.910945 6.970913 6.122153 5.094541 6.014506 6.572726 4.429319 5.056914 6.131463 4.996200 5.791465 4.331103 3.605387 7.509328 7.753798 7.856364 6.258701 6.801656 4.724125 3.480311 3.670034 5.091086 3.704680 5.221523 2.697641 2.155992 3.655516 1.086115 3.407426 4.867613 2.158396 0.000000 5.068662 4.661322 4.090048 4.013733 5.003331 4.261142 4.039935 4.216805 4.332680 4.889746 5.415998 5.310911 5.112912 4.793892 5.793111 5.143931 5.680635 4.911688 6.094922 5.781353 4.522112 4.548880 5.033344 7.424122 3.738995 2.433463 4.893537 2.794308 1.393770 5.994812 2.417393 3.880342 0.000000 3.403737 3.538312 3.453846 3.222554 3.213108 4.318914 3.891845 4.667269 4.843990 5.676269 6.455428 5.963350 5.316493 4.907314 4.004944 4.218739 3.712484 5.728208 6.908298 5.883249 4.297142 3.166316 3.988236 6.526391 2.664248 2.156037 3.466121 3.406544 1.085496 4.310295 3.878919 4.298801 2.158847 0.000000 6.291976 5.815844 5.009627 4.774755 6.088029 4.939398 4.372138 4.307689 4.624235 4.570431 4.967023 4.858602 4.873910 5.528930 7.092016 6.320084 6.751363 5.014609 5.444369 5.469691 4.650634 5.407546 5.458456 7.616621 4.247073 2.813914 5.483152 2.422020 2.421424 6.691869 1.398610 3.409130 1.397609 3.408096 0.000000 7.812260 7.458257 6.465823 5.852298 7.286708 6.405646 5.018866 4.970936 5.741411 4.655192 5.033759 4.399197 4.456407 7.161210 8.692281 8.115790 7.813813 6.058826 4.603544 4.710463 4.766401 6.359668 5.632006 7.270154 4.625821 3.414128 5.797315 2.149116 3.880634 7.058628 1.087122 2.482406 3.403831 4.966017 2.158635 0.000000 4.980709 4.416290 4.027634 4.319773 5.216512 4.056201 4.551125 4.573663 4.337736 5.379732 5.786553 6.015152 5.928715 4.351095 5.604885 4.677868 5.969386 4.821097 6.829199 6.687485 5.265383 4.952953 5.822931 8.258747 4.606925 3.414973 5.679999 3.881265 2.149013 6.686243 3.404466 4.967268 1.086974 2.482174 2.158593 4.304869 0.000000 7.041803 6.409460 5.582262 5.532114 6.975870 5.254502 5.071792 4.726296 4.848868 4.858197 5.022651 5.293875 5.561252 5.700192 7.826128 6.777468 7.704528 5.011182 5.770953 6.204982 5.463674 6.307473 6.470411 8.566672 5.333663 3.900728 6.569343 3.406137 3.406198 7.775049 2.159593 4.306990 2.159327 4.306958 1.086820 2.488375 2.489803 0.000000 7.952592 8.906132 8.685364 7.402090 6.580891 9.854255 7.473447 8.808107 9.907841 9.145824 10.212523 8.281131 6.885714 10.817230 8.359106 9.952614 5.848874 10.904926 8.769882 6.257476 6.431797 6.281808 4.508772 3.829814 5.009915 6.359461 3.957319 6.836012 7.455537 3.322795 8.222256 6.268091 8.743213 7.414117 9.086378 8.744518 9.600586 10.151929 0.000000 6.258437 7.432696 7.601511 6.577154 5.048377 8.949187 7.165493 8.573434 9.359998 9.304301 10.381438 8.807280 7.449775 9.757033 6.406231 8.377481 4.088084 10.430415 9.557922 7.201836 6.554933 5.256553 4.577436 4.398829 5.446369 6.836026 4.260322 7.784024 7.465678 3.203629 9.100669 7.607020 8.832066 7.018153 9.572837 9.876439 9.429775 10.640124 3.091287 0.000000 5.659931 6.818691 6.989340 5.992260 4.469821 8.330245 6.592283 7.991802 8.754196 8.744427 9.814995 8.287127 6.942433 9.130750 5.829245 7.760770 3.539511 9.822372 9.063495 6.746767 6.008589 4.703669 3.901842 4.730108 3.827906 5.229459 2.608742 6.242139 5.871311 1.338508 7.564304 6.141324 7.263206 5.454112 8.013531 8.382531 7.892425 9.093918 2.962178 2.248315 0.000000 5.247442 6.454979 6.689879 5.729091 4.053256 8.069196 6.434496 7.848324 8.555353 8.674113 9.745993 8.284826 6.953074 8.847227 5.385462 7.391346 3.046027 9.638000 9.106607 6.826742 5.941887 4.380526 3.915549 4.461218 4.449138 5.814589 3.280220 6.879315 6.337467 2.174715 8.164206 6.830081 7.715885 5.826736 8.535908 9.008488 8.272717 9.600992 3.393890 1.282376 1.336762 0.000000 5.142822 6.005005 6.024668 5.126804 4.097364 7.218736 5.716037 6.954732 7.604185 7.749777 8.739117 7.481661 6.346152 7.986087 5.508147 6.908152 3.628976 8.607288 8.298137 6.380058 5.404499 4.089247 4.209078 3.859794 5.936804 6.997618 5.162114 7.907801 7.380594 4.717442 9.002494 7.901636 8.546514 6.938638 9.293977 9.775383 9.013653 10.248621 5.290817 3.117027 4.535380 3.337415 0.000000 4.082085 5.336171 5.715548 4.921400 2.993091 7.129323 5.841657 7.216328 7.754363 8.194381 9.233387 8.000418 6.763427 7.830593 4.168745 6.228377 1.939065 8.839999 8.914831 6.836500 5.606737 3.576057 3.803806 4.768110 4.405183 5.615507 3.435894 6.808123 5.880421 2.602523 7.982399 6.943470 7.211574 5.229222 8.163397 8.902247 7.639075 9.188717 4.558696 2.251307 2.260114 1.284512 2.943816 0.000000 0.1185171 0.0632591 0.0540570 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 493 494 494 494 494 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1395.19386041978 -1395.19386042 1 1.282292500509e+03 -9.553576158399e+03 3.730730897410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 785694 IEndB= 785694 NGot= 805306368 MDV= 804789821 LenX= 804789821 LenY= 804537315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 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= 805305451 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.02D-12 1.00D-08 XBig12= 5.52D+02 9.25D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.02D-12 1.00D-08 XBig12= 1.04D+02 1.16D+00. 132 vectors produced by pass 2 Test12= 4.02D-12 1.00D-08 XBig12= 1.19D+00 1.00D-01. 132 vectors produced by pass 3 Test12= 4.02D-12 1.00D-08 XBig12= 7.97D-03 8.85D-03. 132 vectors produced by pass 4 Test12= 4.02D-12 1.00D-08 XBig12= 2.46D-05 4.76D-04. 81 vectors produced by pass 5 Test12= 4.02D-12 1.00D-08 XBig12= 4.23D-08 1.94D-05. 3 vectors produced by pass 6 Test12= 4.02D-12 1.00D-08 XBig12= 6.88D-11 7.34D-07. 3 vectors produced by pass 7 Test12= 4.02D-12 1.00D-08 XBig12= 1.08D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 747 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.003 1.095 413.537 81.493 -50.185 288.074 592.668 22.270 584.917 115.026 -70.433 360.806 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT13085.300S 2026-06-29T19:25:33.000 -10.23114 -10.22784 -10.22487 -10.22215 -10.20910 -10.20761 -10.20640 -10.20550 -10.20354 -10.19841 -10.19779 -10.19766 -10.19681 -10.19094 -10.17734 -10.17687 -10.17647 -10.17633 -10.17542 -10.15652 -10.13520 -4.45400 -2.75188 -2.75109 -2.74434 -1.01509 -1.01299 -0.96596 -0.96551 -0.93814 -0.85320 -0.85069 -0.84746 -0.84561 -0.81187 -0.80394 -0.76414 -0.75102 -0.74813 -0.73612 -0.70119 -0.69246 -0.65927 -0.64849 -0.63669 -0.60548 -0.60459 -0.59499 -0.55872 -0.53806 -0.52548 -0.51563 -0.49271 -0.49137 -0.49116 -0.48913 -0.48900 -0.48725 -0.48318 -0.48304 -0.47415 -0.46775 -0.45250 -0.44141 -0.44093 -0.43575 -0.42555 -0.42228 -0.41974 -0.41168 -0.41145 -0.40650 -0.39148 -0.38786 -0.37382 -0.36754 -0.35882 -0.34773 -0.34402 -0.34092 -0.33680 -0.33303 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3.52042 3.64073 8.26153 19.69252 19.71018 20.37529 20.41680 20.46299 20.47128 20.87764 20.94348 57.61636 57.68287 57.74898 78.50965 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.165134 -0.178250 0.153777 0.190489 -0.026584 -0.197076 0.215840 0.158287 -0.199087 -0.171536 0.164099 -0.156186 0.040864 0.153483 0.167305 0.160916 0.259465 0.153527 0.164742 0.198951 -0.424501 -0.424488 0.020988 -0.709111 0.080026 0.022045 -0.365409 -0.155911 -0.160764 0.372129 -0.145438 0.160074 -0.145998 0.162635 -0.140773 0.140068 0.140007 0.136825 0.850772 -0.671810 -0.694070 0.640724 0.859506 -0.635419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 13 21 22 23 24 25 26 27 28 29 31 33 35 39 40 41 42 43 44 C C C C C C C C C C C C N N Cu Br C C C C C C C C Cs O O C Cs O 0.002171 -0.017334 0.153777 0.190489 0.232882 -0.043593 0.215840 0.158287 -0.045560 -0.007438 0.008556 0.239816 -0.424501 -0.424488 0.020988 -0.709111 0.080026 0.022045 0.006719 0.004163 0.001871 -0.005370 -0.005991 -0.003948 0.850772 -0.671810 -0.694070 0.640724 0.859506 -0.635419 0.00000 3.08676559e+00 -5.48212902e-01 -1.41718387e+00 4.15003107e+02 1.09461696e+00 4.13537023e+02 8.14927888e+01 -5.01851561e+01 2.88074295e+02 -815.4440 -11.8541 -5.7286 0.0004 0.0005 0.0006 0.2624 12.8161 18.9524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -815.4440 11.5507 18.7393 23.7977 31.0057 38.6518 42.1422 44.0110 50.7560 57.2091 59.4643 68.2973 75.6624 81.1061 90.1764 93.5800 100.4852 114.9971 121.2088 133.6001 141.6368 148.3738 153.7386 159.8171 167.4292 173.1328 217.9739 245.6393 254.5219 281.8191 295.2389 337.7267 382.1639 417.1193 418.5835 426.3620 451.7380 482.0678 511.9990 520.0458 521.5129 547.7838 563.2456 567.4567 577.2698 618.1966 635.1464 644.6438 669.0771 690.2665 705.9656 732.2681 737.3071 747.3946 771.5780 784.8003 813.9180 822.8012 844.9681 854.9981 861.5312 865.0418 873.9628 907.5348 925.9577 964.7534 971.0707 976.9915 992.6653 994.5131 997.9215 1014.3152 1047.1370 1054.0159 1056.8510 1076.4788 1099.1864 1110.2362 1112.4391 1127.6288 1172.3080 1179.5827 1195.3635 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