Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 337.2200031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.557,-3.1215,.1779;3.417,-2.3737,.378;5.7014,-1.2806,-.2994;5.917,.843,.5214;-2.6595,-.6402,-.3045;-4.842,.597,.8773;1.8112,1.3062,-.3307;-3.373,.4637,-.9633;-4.9526,-.6605,.0916;-4.694,-.2092,-1.3404;-3.6615,-1.471,.3771;-3.8474,1.4216,.1377;1.3085,2.6733,-.5869;-1.3014,-.7914,-.1899;.2786,3.2882,.3017;1.6865,3.8077,.307;-6.1219,1.282,1.0154;.9278,.1961,-.2067;-.4665,.3221,-.3184;-.7601,-2.0507,.0525;1.4566,-1.0897,.0388;3.1734,1.1106,-.2097;.619,-2.2046,.1675;2.9268,-1.2718,.1644;3.7765,-.062,.0216;5.2366,-.0847,.12;-4.569,.4231,1.834;-2.7643,.9245,-1.7413;-5.8942,-1.17,.2962;-5.4281,.5401,-1.6366;-4.5088,-1.073,-1.9789;-3.7127,-2.4269,-.1441;-3.4468,-1.4435,1.4454;-4.3818,2.2502,-.3271;-3.0133,1.6201,.8107;1.3867,2.473,-1.6555;-.4569,3.9207,-.1955;-.01,2.6958,1.17;2.285,3.5427,1.1786;1.8382,4.7675,-.1869;-6.355,1.4067,2.0728;-6.0637,2.2603,.5383;-6.9037,.691,.5383;-.9081,1.3005,-.508;3.8395,1.9679,-.3065;1.0403,-3.1918,.3571; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 20 24 26 26 8 11 14 9 12 17 27 13 18 22 10 12 28 10 11 29 30 31 32 33 34 35 15 16 36 19 20 16 37 38 39 40 41 42 43 19 21 44 23 23 24 25 45 46 25 26 1.3407 1.2248 1.3499 1.2185 1.4703 1.4693 1.3713 1.4869 1.4887 1.4582 1.01 1.479 1.4241 1.3815 1.5297 1.5345 1.09 1.5235 1.5509 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.4928 1.4929 1.09 1.3977 1.392 1.5007 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.4044 1.4118 1.09 1.3924 1.4004 1.4867 1.3387 1.09 1.09 1.4853 1.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 11 9 9 9 12 12 17 13 13 18 5 5 5 10 10 12 6 6 6 10 10 11 8 8 8 9 9 30 5 5 5 9 9 32 6 6 6 8 8 34 7 7 7 15 16 5 5 19 13 13 16 16 37 13 13 15 15 39 6 6 6 41 41 42 7 7 19 14 14 18 1 1 14 18 18 23 7 7 25 20 20 21 2 2 21 22 22 24 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 14 14 12 17 27 17 27 27 18 22 22 10 12 28 12 28 28 10 11 29 11 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 15 16 36 36 36 19 20 20 37 38 37 38 38 39 40 39 40 40 41 42 43 42 43 43 19 21 21 18 44 44 14 23 23 23 24 24 25 45 45 21 46 46 21 25 25 24 26 26 4 25 25 107.5454 126.9308 125.0498 104.8106 112.4596 112.028 111.9163 112.6653 103.205 121.6538 118.7644 119.5818 101.4936 107.2903 111.4801 100.6314 119.4896 114.8897 103.5046 106.4257 111.1217 100.75 117.4865 116.1254 92.5892 110.2572 110.2576 110.164 110.1641 120.0001 100.7674 107.8234 107.8232 109.3429 109.343 119.9999 102.5464 107.7807 107.7804 108.6703 108.6706 119.9999 120.807 120.8372 88.5991 135.1345 135.1112 119.7412 119.9627 120.296 115.6584 115.6583 115.7064 115.7066 119.9998 115.6601 115.6599 115.7074 115.7071 119.9999 109.4711 109.4713 109.4715 109.4711 109.4711 109.4713 122.6144 119.5203 117.8653 120.9479 119.2813 119.7707 120.512 119.5193 119.9687 121.133 119.7772 119.0898 125.6872 118.9109 115.4019 119.789 119.8228 120.3882 121.3795 121.3732 117.2473 118.1862 118.335 123.4787 125.7747 109.6555 124.5698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 11 11 11 14 14 14 8 8 8 14 14 14 8 8 11 11 12 12 12 17 17 17 27 27 27 9 9 9 17 17 17 27 27 27 9 9 9 12 12 12 27 27 27 18 18 18 22 22 22 13 13 22 22 13 13 18 18 5 5 5 12 12 12 28 28 28 5 5 5 10 10 10 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 7 7 36 36 7 7 36 36 5 5 20 20 5 5 19 19 37 37 38 38 7 7 21 21 7 7 19 19 1 1 14 14 18 18 24 24 18 18 23 23 7 7 45 45 2 2 21 21 22 22 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 10 12 28 10 12 28 9 32 33 9 32 33 19 20 19 20 10 11 29 10 11 29 10 11 29 8 34 35 8 34 35 8 34 35 41 42 43 41 42 43 41 42 43 15 16 36 15 16 36 19 21 19 21 25 45 25 45 9 30 31 9 30 31 9 30 31 6 34 35 6 34 35 6 34 35 8 30 31 8 30 31 8 30 31 5 32 33 5 32 33 5 32 33 37 38 37 38 39 40 39 40 18 44 18 44 1 23 1 23 39 40 39 40 14 44 14 44 23 24 23 24 21 46 21 46 20 46 20 46 2 25 2 25 24 26 24 26 22 26 22 26 3 4 3 4 -33.0298 72.0681 -161.3348 154.6027 -100.2994 26.2977 -3.2766 111.2615 -117.8146 169.2718 -76.1901 54.7338 21.0966 -158.8564 -150.0044 30.0425 -31.1936 74.5178 -158.18 90.6141 -163.6745 -36.3723 -153.6703 -47.9589 79.3433 -5.3498 109.2182 -119.918 -127.5123 -12.9442 117.9195 116.7121 -128.7199 2.1438 122.3468 -117.6535 2.3468 -119.9773 0.0224 120.0227 1.4253 121.425 -118.5747 54.2192 125.8666 -89.9616 -125.7625 -54.1151 90.0567 0.0182 -179.959 179.9998 0.0226 179.9838 -0.0162 0.0017 -179.9983 54.3764 166.9891 -58.2365 -55.9129 56.6998 -168.5258 177.352 -70.0353 64.7391 -66.0165 -179.934 47.9008 39.6933 -74.2242 153.6106 169.4283 55.5108 -76.6544 53.5528 -59.1421 166.2482 -56.4218 -169.1167 56.2736 176.4206 63.7257 -70.884 -69.0689 177.5425 44.3195 38.6158 -74.7728 152.0042 166.6663 53.2777 -79.9452 -143.5753 4.2183 -19.6064 128.1872 -4.1725 143.6268 -128.1575 19.6418 -179.9469 0.0534 0.006 -179.9937 -0.1174 179.933 179.9298 -0.0197 147.9556 -0.0014 0.0012 -147.9559 -179.9635 0.0362 0.0141 -179.9862 179.9573 -0.0331 -0.021 179.9886 -179.9372 0.0627 0.0128 -179.9873 0.0078 -179.9921 179.9983 -0.0017 179.9567 0.0208 -0.0338 -179.9698 -0.0138 179.9693 179.9862 -0.0306 -179.9337 0.0841 0.0023 -179.9799 -149.9922 29.9954 29.9899 -150.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00351 0.00354 0.00406 0.00660 0.00876 0.00982 0.01157 0.01344 0.01555 0.01640 0.01755 0.01801 0.01899 0.02030 0.02092 0.02139 0.02147 0.02193 0.02234 0.02333 0.02408 0.02475 0.02602 0.02648 0.02824 0.03003 0.03153 0.03206 0.03501 0.03908 0.03998 0.04259 0.04498 0.04744 0.04959 0.05058 0.05174 0.05413 0.05663 0.05795 0.05988 0.06230 0.06364 0.06532 0.06861 0.07492 0.07745 0.07907 0.08183 0.08783 0.09781 0.10549 0.10773 0.11041 0.11519 0.12712 0.13672 0.14279 0.14576 0.15616 0.15916 0.15957 0.16060 0.16218 0.16883 0.17210 0.17941 0.20213 0.21528 0.22684 0.23804 0.24016 0.24179 0.24351 0.24777 0.24981 0.25382 0.25706 0.25788 0.26199 0.26361 0.27433 0.28006 0.29008 0.29334 0.29642 0.30712 0.31820 0.32885 0.33087 0.33536 0.33907 0.34539 0.34660 0.34729 0.34780 0.34797 0.34804 0.34808 0.34810 0.34814 0.34817 0.34819 0.34822 0.34833 0.34860 0.34885 0.34894 0.34941 0.35092 0.35305 0.35470 0.35948 0.37666 0.39626 0.40071 0.42094 0.43918 0.44459 0.44751 0.46214 0.46383 0.46484 0.48382 0.50045 0.52372 0.55292 0.56982 0.64239 0.89077 0.92715 -2.78581825e-12 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.57401 2.35212 2.37395 2.39056 2.77775 2.81166 2.62587 2.91078 2.91509 2.83143 1.93316 2.74181 2.63682 2.58393 2.90240 2.91448 2.05651 2.89023 2.89429 2.05559 2.06158 2.06010 2.06458 2.06901 2.06003 2.05746 2.85416 2.84236 2.05589 2.64645 2.68048 2.84722 2.05088 2.05063 2.04971 2.04989 2.05826 2.05828 2.05711 2.66211 2.66745 2.03994 2.58776 2.65808 2.80393 2.58665 2.04504 2.04838 2.75739 2.91615 1.86714 2.13602 2.15045 1.81557 1.99106 1.89386 1.99033 1.90330 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-2.82948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.385924e-12 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 20 24 26 26 8 11 14 9 12 17 27 13 18 22 10 12 28 10 11 29 30 31 32 33 34 35 15 16 36 19 20 16 37 38 39 40 41 42 43 19 21 44 23 23 24 25 45 46 25 26 1.3621 1.2447 1.2562 1.265 1.4699 1.4879 1.3896 1.5403 1.5426 1.4983 1.023 1.4509 1.3953 1.3674 1.5359 1.5423 1.0883 1.5294 1.5316 1.0878 1.0909 1.0902 1.0925 1.0949 1.0901 1.0888 1.5104 1.5041 1.0879 1.4004 1.4184 1.5067 1.0853 1.0851 1.0847 1.0848 1.0892 1.0892 1.0886 1.4087 1.4116 1.0795 1.3694 1.4066 1.4838 1.3688 1.0822 1.084 1.4591 1.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 11 9 9 9 12 12 17 13 13 18 5 5 5 10 10 12 6 6 6 10 10 11 8 8 8 9 9 30 5 5 5 9 9 32 6 6 6 8 8 34 7 7 7 15 16 5 5 19 13 13 16 16 37 13 13 15 15 39 6 6 6 41 41 42 7 7 19 14 14 18 1 1 14 18 18 23 7 7 25 20 20 21 2 2 21 22 22 24 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 14 14 12 17 27 17 27 27 18 22 22 10 12 28 12 28 28 10 11 29 11 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 15 16 36 36 36 19 20 20 37 38 37 38 38 39 40 39 40 40 41 42 43 42 43 43 19 21 21 18 44 44 14 23 23 23 24 24 25 45 45 21 46 46 21 25 25 24 26 26 4 25 25 106.9793 122.3849 123.2114 104.0246 114.0794 108.5102 114.0375 109.0512 106.9823 120.6361 119.9188 119.1593 101.03 109.7064 112.9849 101.4683 116.3961 113.9696 101.2966 106.52 109.6769 102.3719 119.7836 115.5887 93.1039 113.9543 112.8184 114.6566 111.9355 109.6245 101.5136 112.1688 112.5108 110.2916 112.4464 107.8904 101.5385 108.3367 108.8359 113.1287 114.6434 109.8221 119.7842 119.6096 113.409 117.029 117.1216 122.4938 120.7478 116.677 117.6177 117.0813 119.2298 117.0551 115.0159 118.1548 117.0058 117.2026 119.0625 114.6121 108.5681 108.3248 109.148 110.234 110.4165 110.099 121.1212 118.2769 120.6013 121.3492 119.8074 118.8431 118.3974 119.0168 122.5769 117.8658 123.0381 119.0871 126.3014 115.6569 118.0385 120.9155 120.401 118.6679 119.5935 126.0141 114.3886 118.5552 115.9766 125.4646 127.0317 117.5019 115.4355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 11 11 11 14 14 14 8 8 8 14 14 14 8 8 11 11 12 12 12 17 17 17 27 27 27 9 9 9 17 17 17 27 27 27 9 9 9 12 12 12 27 27 27 18 18 18 22 22 22 13 13 22 22 13 13 18 18 5 5 5 12 12 12 28 28 28 5 5 5 10 10 10 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 7 7 36 36 7 7 36 36 5 5 20 20 5 5 19 19 37 37 38 38 7 7 21 21 7 7 19 19 1 1 14 14 18 18 24 24 18 18 23 23 7 7 45 45 2 2 21 21 22 22 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 10 12 28 10 12 28 9 32 33 9 32 33 19 20 19 20 10 11 29 10 11 29 10 11 29 8 34 35 8 34 35 8 34 35 41 42 43 41 42 43 41 42 43 15 16 36 15 16 36 19 21 19 21 25 45 25 45 9 30 31 9 30 31 9 30 31 6 34 35 6 34 35 6 34 35 8 30 31 8 30 31 8 30 31 5 32 33 5 32 33 5 32 33 37 38 37 38 39 40 39 40 18 44 18 44 1 23 1 23 39 40 39 40 14 44 14 44 23 24 23 24 21 46 21 46 20 46 20 46 2 25 2 25 24 26 24 26 22 26 22 26 3 4 3 -36.6727 69.8853 -161.75 172.6552 -80.7867 47.5779 1.9824 119.7037 -118.4298 152.3534 -89.9253 31.9412 -3.9564 179.4365 -149.9064 33.4865 -34.257 72.43 -161.802 90.5973 -162.7157 -36.9477 -150.2602 -43.5732 82.1948 -2.5299 116.8111 -123.8146 -127.4111 -8.0701 111.3042 113.093 -127.5661 -8.1918 63.7958 -176.4954 -56.6144 -176.8663 -57.1575 62.7234 -56.2084 63.5004 -176.6186 72.4802 142.7333 -72.4398 -113.711 -43.4579 101.369 -1.9654 178.3118 -175.8208 4.4565 -177.0469 3.6171 -3.1467 177.5173 54.574 173.3416 -60.8104 -58.3861 60.3815 -173.7705 177.318 -63.9143 61.9336 -67.8366 176.292 49.3051 38.4254 -77.446 155.5671 164.3444 48.473 -78.5139 56.0375 -62.1454 172.1752 -53.8808 -172.0637 62.2569 176.6982 58.5153 -67.1641 -72.2007 168.7291 48.2569 33.7159 -85.3543 154.1735 165.6965 46.6263 -73.8459 -141.4655 2.0025 2.2294 145.6975 -2.4329 140.9779 -145.9955 -2.5847 -176.7916 3.0116 -0.0547 179.7484 -1.0256 177.8797 -177.8232 1.0821 144.7129 -0.508 -1.376 -146.5969 179.67 -0.135 -0.6136 179.5814 -179.9811 -1.0811 0.2946 179.1946 177.4641 -1.0764 -1.4347 -179.9752 0.7067 179.272 -178.2381 0.3272 175.7718 -3.5579 -5.341 175.3293 -1.849 177.4953 177.4729 -3.1829 -174.3899 6.3339 4.8895 -174.3867 -159.5305 18.59 19.7622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.2200031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.557,-3.1215,.1779;3.417,-2.3737,.378;5.7014,-1.2806,-.2994;5.917,.843,.5214;-2.6595,-.6402,-.3045;-4.842,.597,.8773;1.8112,1.3062,-.3307;-3.373,.4637,-.9633;-4.9526,-.6605,.0916;-4.694,-.2092,-1.3404;-3.6615,-1.471,.3771;-3.8474,1.4216,.1377;1.3085,2.6733,-.5869;-1.3014,-.7914,-.1899;.2786,3.2882,.3017;1.6865,3.8077,.307;-6.1219,1.282,1.0154;.9278,.1961,-.2067;-.4665,.3221,-.3184;-.7601,-2.0507,.0525;1.4566,-1.0897,.0388;3.1734,1.1106,-.2097;.619,-2.2046,.1675;2.9268,-1.2718,.1644;3.7765,-.062,.0216;5.2366,-.0847,.12;-4.569,.4231,1.834;-2.7643,.9245,-1.7413;-5.8942,-1.17,.2962;-5.4281,.5401,-1.6366;-4.5088,-1.073,-1.9789;-3.7127,-2.4269,-.1441;-3.4468,-1.4435,1.4454;-4.3818,2.2502,-.3271;-3.0133,1.6201,.8107;1.3867,2.473,-1.6555;-.4569,3.9207,-.1955;-.01,2.6958,1.17;2.285,3.5427,1.1786;1.8382,4.7675,-.1869;-6.355,1.4067,2.0728;-6.0637,2.2603,.5383;-6.9037,.691,.5383;-.9081,1.3005,-.508;3.8395,1.9679,-.3065;1.0403,-3.1918,.3571; 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5.813297 2.584012 4.786670 6.557578 6.297226 6.179001 4.531552 1.492785 4.402409 0.000000 7.651848 6.419453 6.509834 5.170352 6.248637 7.297613 2.584514 6.196333 8.005552 7.717525 7.514698 6.028780 1.492918 5.506921 1.500697 0.000000 6.397697 10.235284 12.169061 12.057026 4.174351 1.458232 8.046530 3.484440 2.448260 3.132470 3.746999 2.441966 7.727479 5.384139 6.745414 8.237239 0.000000 4.162766 3.625171 4.997649 5.083377 3.684791 5.884417 1.424112 4.375035 5.949945 5.749276 4.917491 4.941963 2.534956 2.438190 3.200158 3.726012 7.236779 0.000000 3.646078 4.778481 6.372754 6.459541 2.394883 4.544257 2.481234 2.980552 4.610715 4.381612 3.729203 3.584329 2.958185 1.397660 3.120488 4.144387 5.889311 1.404431 0.000000 1.340667 4.202195 6.516738 7.292258 2.392630 4.934827 4.245845 3.765807 4.417153 4.561454 2.976498 4.647101 5.196548 1.391977 5.444709 6.353855 6.386154 2.822109 2.419493 0.000000 3.637217 2.367885 4.262528 4.885018 4.154778 6.574222 2.450022 5.171295 6.423772 6.364539 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0.62050 0.62305 0.62793 0.63510 0.63795 0.64305 0.65516 0.66167 0.66466 0.68067 0.68572 0.69224 0.70557 0.71195 0.71229 0.71816 0.73005 0.75187 0.75376 0.76597 0.77434 0.77779 0.78746 0.79193 0.79547 0.79835 0.80473 0.81099 0.81408 0.83361 0.83408 0.83654 0.84122 0.85053 0.85291 0.85839 0.86565 0.87050 0.87291 0.88543 0.88627 0.89332 0.89753 0.90702 0.90905 0.91143 0.91782 0.92875 0.93598 0.94260 0.94573 0.95033 0.96444 0.97335 0.98549 1.00403 1.00592 1.01641 1.02796 1.04218 1.04880 1.05901 1.07697 1.09524 1.11336 1.12421 1.13456 1.14387 1.14921 1.16516 1.17419 1.18145 1.20239 1.21650 1.22900 1.23724 1.24724 1.25722 1.26039 1.27174 1.28587 1.28977 1.30422 1.31583 1.32482 1.34491 1.35609 1.36338 1.37366 1.38934 1.40233 1.40661 1.42064 1.43419 1.43910 1.43998 1.46055 1.48553 1.50056 1.50203 1.52051 1.53046 1.55565 1.55641 1.56079 1.57631 1.59696 1.59839 1.60343 1.62606 1.65092 1.66225 1.68242 1.68750 1.69399 1.71256 1.72461 1.72818 1.73180 1.73814 1.74645 1.75130 1.75392 1.75946 1.76738 1.77443 1.78787 1.79934 1.80455 1.80936 1.82352 1.83163 1.83910 1.84220 1.85126 1.85356 1.85480 1.87071 1.87974 1.88396 1.88991 1.89393 1.89625 1.90435 1.91592 1.92129 1.93152 1.94657 1.95407 1.95594 1.95766 1.97473 1.98501 1.99473 1.99709 2.00281 2.01331 2.02463 2.02964 2.03816 2.05208 2.05968 2.06523 2.07393 2.08177 2.08705 2.09884 2.10239 2.10909 2.11480 2.12205 2.13177 2.13681 2.14481 2.15313 2.16598 2.17212 2.19453 2.20282 2.21739 2.22431 2.23083 2.24502 2.25324 2.26678 2.28027 2.28704 2.29949 2.30068 2.31118 2.31947 2.32943 2.33218 2.34469 2.34874 2.35923 2.36869 2.38522 2.38767 2.39730 2.40202 2.41907 2.42332 2.42775 2.43900 2.45776 2.46272 2.47838 2.48035 2.48553 2.49590 2.51286 2.52435 2.53067 2.54414 2.54814 2.56034 2.57671 2.58122 2.59554 2.60456 2.60821 2.62124 2.62637 2.64346 2.65540 2.65802 2.66970 2.67567 2.69526 2.69735 2.69887 2.71311 2.71901 2.72480 2.74260 2.74464 2.75497 2.76126 2.76635 2.77739 2.78923 2.80337 2.81732 2.82083 2.83038 2.84155 2.84591 2.85524 2.87053 2.88706 2.89259 2.90225 2.91712 2.91952 2.92523 2.94201 2.95654 2.95926 2.97182 2.99561 3.02452 3.04690 3.07778 3.11323 3.12570 3.14201 3.17523 3.19895 3.22140 3.23793 3.24720 3.26780 3.29615 3.30726 3.31966 3.33575 3.36723 3.38217 3.38665 3.39929 3.42145 3.43226 3.45079 3.46769 3.46942 3.47698 3.50513 3.57884 3.62273 3.70643 3.90548 4.00717 4.10246 4.13124 4.14252 4.16590 4.21112 4.22339 4.25912 4.38219 4.39468 4.41987 4.46780 4.47279 4.48590 4.52227 4.55736 4.58015 4.61569 4.63310 4.65775 4.72583 4.80034 4.86000 4.91790 5.73866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.308563 -0.600138 -0.651080 -0.669249 -0.538374 -0.442981 -0.555799 0.013537 -0.019808 -0.196650 -0.024857 -0.048877 0.030370 0.286804 -0.224771 -0.248711 -0.203674 0.301942 -0.181277 0.317912 0.001205 0.097778 -0.201326 0.347271 -0.092375 0.466362 0.368270 0.161100 0.176795 0.155304 0.169513 0.163446 0.149421 0.187013 0.185891 0.146605 0.135529 0.139996 0.141131 0.138024 0.185609 0.186680 0.184376 0.123992 0.131813 0.114822 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -54.5076 11.3557 -0.5366 55.6806 -196.7449 -149.4305 -138.6237 7.9600 -29.6569 2.0029 -35.1452 12.1692 22.9760 7.9600 -29.6569 2.0029 -1634.5421 44.1259 -8.2210 -93.5220 116.9243 10.3470 -41.5556 1.6445 -25.5088 -1.2886 -13300.0860 -2778.6415 -470.6165 -81.5304 -931.3716 46.2550 51.3675 -156.0569 71.6763 -2455.3061 -1687.6083 -542.1986 118.5467 -111.8332 -25.8948 0 -1225.8143587 8.024E-9 2.033E-6 -26.1295902,9.0475155,17.0820747,5.9180311,-22.0492021,1.4890783 C01 [X(C19H20F1N3O3)] -21.4449578 4.4676917 -0.2111025 -0.000002532 0.000000377 0.000002402 -0.000002340 -0.000002061 0.000004010 -0.000001010 -0.000004879 0.000004357 0.000000133 -0.000004313 0.000002657 -0.000000248 0.000000550 -0.000000055 -0.000000576 0.000003539 -0.000001608 0.000000143 -0.000001946 0.000000607 0.000000343 0.000000831 -0.000000987 -0.000000665 0.000002354 -0.000001206 0.000000354 0.000001557 -0.000001230 -0.000001536 0.000001877 0.000000225 0.000000413 0.000001896 -0.000001958 0.000001858 -0.000002327 -0.000000482 -0.000000888 0.000000031 0.000000851 0.000002029 -0.000000896 -0.000001239 0.000002135 -0.000001849 -0.000001193 0.000000128 0.000004101 -0.000002901 0.000000107 -0.000001347 0.000001135 0.000000005 -0.000000695 0.000000405 -0.000001628 -0.000000171 0.000001951 -0.000001117 -0.000001669 0.000002305 0.000001043 -0.000003314 0.000001623 -0.000001887 -0.000000797 0.000002660 -0.000001446 -0.000002807 0.000003104 -0.000000458 -0.000002614 0.000002505 -0.000000580 -0.000003727 0.000003350 -0.000001105 0.000003515 -0.000001375 0.000001238 -0.000000124 -0.000001245 -0.000001179 0.000003393 -0.000001066 0.000000963 0.000001757 -0.000002321 0.000000284 0.000000848 -0.000000888 -0.000001734 0.000001589 0.000000852 -0.000001982 0.000002381 0.000000587 0.000001248 0.000002076 -0.000002714 0.000000281 0.000001909 -0.000001518 0.000002234 -0.000002646 -0.000000593 0.000002448 -0.000000572 -0.000002290 0.000001051 0.000000063 -0.000001211 0.000001893 -0.000002005 -0.000000671 0.000003232 -0.000002559 -0.000001586 -0.000000729 0.000005074 -0.000002682 0.000000208 0.000004554 -0.000003298 0.000000602 0.000003887 -0.000003338 0.000000865 -0.000000618 -0.000000532 0.000001096 -0.000003318 0.000001081 -0.000002695 -0.000000906 0.000003521 337.2200031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5668,-3.1573,.1467;3.2933,-2.3798,.8925;5.8671,-1.1421,.2078;5.7511,1.1047,.3837;-2.7108,-.7436,-.612;-4.7729,.478,.9317;1.7398,1.2504,-.2915;-3.36,.5183,-.9951;-4.9822,-.6833,-.0583;-4.7561,.0202,-1.3975;-3.7455,-1.5798,.0543;-3.681,1.3425,.2684;1.2323,2.5398,-.7217;-1.3573,-.8218,-.3076;.381,3.362,.2165;1.7857,3.7977,-.1104;-6.0255,1.2286,1.2672;.8848,.1543,-.1704;-.496,.2766,-.4211;-.7689,-2.0561,.0696;1.4377,-1.0854,.2171;3.0844,1.0683,-.123;.5682,-2.1846,.3362;2.8855,-1.2794,.4777;3.707,-.101,.2214;5.2479,-.052,.2886;-4.4096,.096,1.8083;-2.8057,1.0685,-1.7529;-5.9345,-1.169,.1428;-5.4653,.8195,-1.6171;-4.7301,-.6849,-2.2286;-3.9129,-2.5238,-.4697;-3.4911,-1.8125,1.0935;-4.1068,2.3208,.0447;-2.8493,1.4518,.9625;.9766,2.5729,-1.7787;-.4555,3.9064,-.2098;.2078,2.958,1.2087;2.5297,3.7017,.673;1.9343,4.6435,-.7733;-6.709,.5518,1.7781;-5.762,2.0606,1.9188;-6.4756,1.6008,.3486;-.8896,1.2396,-.7092;3.6984,1.9472,-.2705;.9808,-3.1455,.6213; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.2200031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5668,-3.1573,.1467;3.2933,-2.3798,.8925;5.8671,-1.1421,.2078;5.7511,1.1047,.3837;-2.7108,-.7436,-.612;-4.7729,.478,.9317;1.7398,1.2504,-.2915;-3.3601,.5183,-.9951;-4.9822,-.6833,-.0583;-4.7561,.0202,-1.3975;-3.7455,-1.5798,.0543;-3.681,1.3425,.2684;1.2323,2.5398,-.7217;-1.3573,-.8218,-.3076;.381,3.362,.2165;1.7857,3.7977,-.1104;-6.0255,1.2286,1.2672;.8848,.1543,-.1704;-.496,.2766,-.4211;-.7689,-2.0561,.0696;1.4377,-1.0854,.2171;3.0844,1.0683,-.123;.5682,-2.1846,.3362;2.8855,-1.2794,.4777;3.707,-.101,.2214;5.2479,-.052,.2886;-4.4096,.096,1.8083;-2.8057,1.0685,-1.7529;-5.9345,-1.169,.1428;-5.4653,.8195,-1.6171;-4.7301,-.6849,-2.2286;-3.9129,-2.5238,-.4697;-3.4911,-1.8125,1.0935;-4.1068,2.3208,.0447;-2.8493,1.4518,.9625;.9766,2.5729,-1.7787;-.4555,3.9064,-.2098;.2078,2.958,1.2087;2.5297,3.7017,.673;1.9343,4.6435,-.7733;-6.709,.5518,1.7781;-5.762,2.0606,1.9188;-6.4756,1.6008,.3486;-.8896,1.2396,-.7092;3.6984,1.9472,-.2705;.9808,-3.1455,.6213; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 20 24 26 26 8 11 14 9 12 17 27 13 18 22 10 12 28 10 11 29 30 31 32 33 34 35 15 16 36 19 20 16 37 38 39 40 41 42 43 19 21 44 23 23 24 25 45 46 25 26 1.3621 1.2447 1.2562 1.265 1.4699 1.4879 1.3896 1.5403 1.5426 1.4983 1.023 1.4509 1.3953 1.3674 1.5359 1.5423 1.0883 1.5294 1.5316 1.0878 1.0909 1.0902 1.0925 1.0949 1.0901 1.0888 1.5104 1.5041 1.0879 1.4004 1.4184 1.5067 1.0853 1.0851 1.0847 1.0848 1.0892 1.0892 1.0886 1.4087 1.4116 1.0795 1.3694 1.4066 1.4838 1.3688 1.0822 1.084 1.4591 1.5432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 11 9 9 9 12 12 17 13 13 18 5 5 5 10 10 12 6 6 6 10 10 11 8 8 8 9 9 30 5 5 5 9 9 32 6 6 6 8 8 34 7 7 7 15 16 5 5 19 13 13 16 16 37 13 13 15 15 39 6 6 6 41 41 42 7 7 19 14 14 18 1 1 14 18 18 23 7 7 25 20 20 21 2 2 21 22 22 24 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 14 14 12 17 27 17 27 27 18 22 22 10 12 28 12 28 28 10 11 29 11 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 15 16 36 36 36 19 20 20 37 38 37 38 38 39 40 39 40 40 41 42 43 42 43 43 19 21 21 18 44 44 14 23 23 23 24 24 25 45 45 21 46 46 21 25 25 24 26 26 4 25 25 106.9793 122.3849 123.2114 104.0246 114.0794 108.5102 114.0375 109.0512 106.9823 120.6361 119.9188 119.1593 101.03 109.7064 112.9849 101.4683 116.3961 113.9696 101.2966 106.52 109.6769 102.3719 119.7836 115.5887 93.1039 113.9543 112.8184 114.6566 111.9355 109.6245 101.5136 112.1688 112.5108 110.2916 112.4464 107.8904 101.5385 108.3367 108.8359 113.1287 114.6434 109.8221 119.7842 119.6096 113.409 117.029 117.1216 122.4938 120.7478 116.677 117.6177 117.0813 119.2298 117.0551 115.0159 118.1548 117.0058 117.2026 119.0625 114.6121 108.5681 108.3248 109.148 110.234 110.4165 110.099 121.1212 118.2769 120.6013 121.3492 119.8074 118.8431 118.3974 119.0168 122.5769 117.8658 123.0381 119.0871 126.3014 115.6569 118.0385 120.9155 120.401 118.6679 119.5935 126.0141 114.3886 118.5552 115.9766 125.4646 127.0317 117.5019 115.4355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 11 11 11 14 14 14 8 8 8 14 14 14 8 8 11 11 12 12 12 17 17 17 27 27 27 9 9 9 17 17 17 27 27 27 9 9 9 12 12 12 27 27 27 18 18 18 22 22 22 13 13 22 22 13 13 18 18 5 5 5 12 12 12 28 28 28 5 5 5 10 10 10 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 7 7 36 36 7 7 36 36 5 5 20 20 5 5 19 19 37 37 38 38 7 7 21 21 7 7 19 19 1 1 14 14 18 18 24 24 18 18 23 23 7 7 45 45 2 2 21 21 22 22 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 10 12 28 10 12 28 9 32 33 9 32 33 19 20 19 20 10 11 29 10 11 29 10 11 29 8 34 35 8 34 35 8 34 35 41 42 43 41 42 43 41 42 43 15 16 36 15 16 36 19 21 19 21 25 45 25 45 9 30 31 9 30 31 9 30 31 6 34 35 6 34 35 6 34 35 8 30 31 8 30 31 8 30 31 5 32 33 5 32 33 5 32 33 37 38 37 38 39 40 39 40 18 44 18 44 1 23 1 23 39 40 39 40 14 44 14 44 23 24 23 24 21 46 21 46 20 46 20 46 2 25 2 25 24 26 24 26 22 26 22 26 3 4 3 4 -36.6727 69.8853 -161.75 172.6552 -80.7867 47.5779 1.9824 119.7037 -118.4298 152.3534 -89.9253 31.9412 -3.9564 179.4365 -149.9064 33.4865 -34.257 72.43 -161.802 90.5973 -162.7157 -36.9477 -150.2602 -43.5732 82.1948 -2.5299 116.8111 -123.8146 -127.4111 -8.0701 111.3042 113.093 -127.5661 -8.1918 63.7958 -176.4954 -56.6144 -176.8663 -57.1575 62.7234 -56.2084 63.5004 -176.6186 72.4802 142.7333 -72.4398 -113.711 -43.4579 101.369 -1.9654 178.3118 -175.8208 4.4565 -177.0469 3.6171 -3.1467 177.5173 54.574 173.3416 -60.8104 -58.3861 60.3815 -173.7705 177.318 -63.9143 61.9336 -67.8366 176.292 49.3051 38.4254 -77.446 155.5671 164.3444 48.473 -78.5139 56.0375 -62.1454 172.1752 -53.8808 -172.0637 62.2569 176.6982 58.5153 -67.1641 -72.2007 168.7291 48.2569 33.7159 -85.3543 154.1735 165.6965 46.6263 -73.8459 -141.4655 2.0025 2.2294 145.6975 -2.4329 140.9779 -145.9955 -2.5847 -176.7916 3.0116 -0.0547 179.7484 -1.0256 177.8797 -177.8232 1.0821 144.7129 -0.508 -1.376 -146.5969 179.67 -0.135 -0.6136 179.5814 -179.9811 -1.0811 0.2946 179.1946 177.4641 -1.0764 -1.4347 -179.9752 0.7067 179.272 -178.2381 0.3272 175.7718 -3.5579 -5.341 175.3293 -1.849 177.4953 177.4729 -3.1829 -174.3899 6.3339 4.8895 -174.3867 -159.5305 18.59 19.7622 -162.1172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00245 0.00326 0.00329 0.00375 0.00561 0.00761 0.00814 0.00867 0.01008 0.01411 0.01478 0.01554 0.01589 0.01611 0.01637 0.01792 0.01811 0.02047 0.02056 0.02083 0.02317 0.02379 0.02498 0.02506 0.02615 0.02682 0.02721 0.03183 0.03278 0.03487 0.03492 0.03700 0.03791 0.04015 0.04075 0.04206 0.04307 0.04591 0.04625 0.04786 0.04817 0.04884 0.04900 0.05519 0.05913 0.05958 0.06117 0.06126 0.07169 0.07605 0.07613 0.07800 0.08833 0.08888 0.09933 0.10062 0.10476 0.10721 0.11590 0.11968 0.12031 0.12941 0.13287 0.15354 0.16085 0.17122 0.17499 0.17688 0.17792 0.18170 0.18429 0.18463 0.19069 0.19606 0.19910 0.20682 0.20808 0.20979 0.21261 0.21562 0.21787 0.22328 0.22606 0.23890 0.24966 0.25334 0.25570 0.26346 0.26837 0.27438 0.28164 0.28729 0.31219 0.31647 0.31893 0.33339 0.33781 0.34491 0.34514 0.34844 0.35014 0.35312 0.35323 0.35450 0.35489 0.35612 0.35689 0.35729 0.35892 0.35939 0.36036 0.36248 0.36340 0.36577 0.36708 0.37171 0.37988 0.38436 0.39462 0.39859 0.40967 0.43052 0.43308 0.44126 0.48375 0.49368 0.51561 0.51727 0.52758 0.56954 0.73065 0.75041 Angle between quadratic step and forces= 69.56 degrees. 1 2 0.00000418 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.57401 2.35212 2.37395 2.39056 2.77775 2.81166 2.62587 2.91078 2.91509 2.83143 1.93316 2.74181 2.63682 2.58393 2.90240 2.91448 2.05651 2.89023 2.89429 2.05559 2.06158 2.06010 2.06458 2.06901 2.06003 2.05746 2.85416 2.84236 2.05589 2.64645 2.68048 2.84722 2.05088 2.05063 2.04971 2.04989 2.05826 2.05828 2.05711 2.66211 2.66745 2.03994 2.58776 2.65808 2.80393 2.58665 2.04504 2.04838 2.75739 2.91615 1.86714 2.13602 2.15045 1.81557 1.99106 1.89386 1.99033 1.90330 1.86719 2.10550 2.09298 2.07972 1.76331 1.91474 1.97196 1.77096 2.03150 1.98914 1.76796 1.85913 1.91422 1.78673 2.09062 2.01740 1.62497 1.98888 1.96905 2.00113 1.95364 1.91331 1.77175 1.95771 1.96368 1.92495 1.96256 1.88304 1.77218 1.89083 1.89954 1.97447 2.00090 1.91676 2.09063 2.08758 1.97936 2.04254 2.04416 2.13792 2.10745 2.03640 2.05282 2.04345 2.08095 2.04300 2.00741 2.06219 2.04214 2.04557 2.07803 2.00036 1.89487 1.89062 1.90499 1.92395 1.92713 1.92159 2.11396 2.06432 2.10489 2.11794 2.09103 2.07420 2.06642 2.07724 2.13937 2.05715 2.14742 2.07846 2.20437 2.01859 2.06016 2.11037 2.10139 2.07114 2.08730 2.19936 1.99646 2.06918 2.02417 2.18977 2.21712 2.05079 2.01473 -0.64006 1.21973 -2.82307 3.01340 -1.40999 0.83039 0.03460 2.08922 -2.06699 2.65907 -1.56949 0.55748 -0.06905 3.13176 -2.61636 0.58445 -0.59790 1.26414 -2.82398 1.58122 -2.83992 -0.64486 -2.62253 -0.76050 1.43457 -0.04416 2.03874 -2.16097 -2.22374 -0.14085 1.94262 1.97384 -2.22645 -0.14297 1.11345 -3.08043 -0.98811 -3.08690 -0.99759 1.09473 -0.98102 1.10829 -3.08258 1.26502 2.49117 -1.26431 -1.98463 -0.75848 1.76922 -0.03430 3.11213 -3.06865 0.07778 -3.09005 0.06313 -0.05492 3.09826 0.95250 3.02538 -1.06134 -1.01903 1.05386 -3.03287 3.09478 -1.11552 1.08094 -1.18397 3.07688 0.86054 0.67065 -1.35169 2.71516 2.86835 0.84601 -1.37033 0.97804 -1.08464 3.00502 -0.94040 -3.00308 1.08659 3.08397 1.02128 -1.17223 -1.26014 2.94488 0.84224 0.58845 -1.48971 2.69084 2.89195 0.81378 -1.28885 -2.46904 0.03495 0.03891 2.54290 -0.04246 2.46053 -2.54810 -0.04511 -3.08559 0.05256 -0.00096 3.13720 -0.01790 3.10459 -3.10360 0.01889 2.52572 -0.00887 -0.02401 -2.55860 3.13583 -0.00236 -0.01071 3.13429 -3.14126 -0.01887 0.00514 3.12754 3.09733 -0.01879 -0.02504 -3.14116 0.01233 3.12889 -3.11084 0.00571 3.06780 -0.06210 -0.09322 3.06007 -0.03227 3.09788 3.09749 -0.05555 -3.04368 0.11055 0.08534 -3.04362 -2.78433 0.32446 0.34492 -2.82948 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.57401 2.35212 2.37394 2.39057 2.77775 2.81166 2.62587 2.91078 2.91509 2.83143 1.93316 2.74181 2.63682 2.58393 2.90240 2.91448 2.05651 2.89023 2.89429 2.05559 2.06158 2.06010 2.06458 2.06901 2.06003 2.05746 2.85416 2.84236 2.05589 2.64645 2.68048 2.84721 2.05088 2.05063 2.04971 2.04989 2.05826 2.05828 2.05711 2.66211 2.66745 2.03994 2.58776 2.65808 2.80393 2.58665 2.04504 2.04838 2.75739 2.91615 1.86714 2.13602 2.15045 1.81557 1.99106 1.89386 1.99033 1.90330 1.86719 2.10550 2.09298 2.07972 1.76331 1.91474 1.97196 1.77096 2.03149 1.98914 1.76796 1.85912 1.91422 1.78673 2.09062 2.01740 1.62497 1.98888 1.96905 2.00113 1.95364 1.91331 1.77175 1.95771 1.96368 1.92495 1.96256 1.88304 1.77218 1.89083 1.89954 1.97447 2.00090 1.91676 2.09063 2.08758 1.97936 2.04254 2.04416 2.13792 2.10745 2.03640 2.05281 2.04346 2.08095 2.04300 2.00741 2.06219 2.04214 2.04557 2.07803 2.00036 1.89487 1.89063 1.90499 1.92395 1.92713 1.92159 2.11396 2.06432 2.10489 2.11794 2.09103 2.07420 2.06642 2.07723 2.13937 2.05715 2.14742 2.07846 2.20437 2.01859 2.06016 2.11037 2.10139 2.07114 2.08730 2.19936 1.99646 2.06918 2.02418 2.18977 2.21712 2.05080 2.01473 -0.64006 1.21973 -2.82307 3.01340 -1.41000 0.83039 0.03460 2.08923 -2.06699 2.65907 -1.56949 0.55748 -0.06905 3.13176 -2.61636 0.58445 -0.59790 1.26414 -2.82398 1.58122 -2.83992 -0.64486 -2.62254 -0.76050 1.43457 -0.04416 2.03874 -2.16097 -2.22374 -0.14085 1.94262 1.97384 -2.22645 -0.14297 1.11345 -3.08043 -0.98811 -3.08690 -0.99759 1.09473 -0.98102 1.10829 -3.08258 1.26501 2.49116 -1.26432 -1.98463 -0.75849 1.76922 -0.03430 3.11213 -3.06865 0.07778 -3.09005 0.06313 -0.05492 3.09826 0.95250 3.02538 -1.06134 -1.01903 1.05386 -3.03287 3.09478 -1.11552 1.08094 -1.18397 3.07688 0.86054 0.67065 -1.35169 2.71516 2.86835 0.84601 -1.37033 0.97804 -1.08464 3.00502 -0.94040 -3.00308 1.08659 3.08397 1.02128 -1.17224 -1.26014 2.94488 0.84224 0.58845 -1.48972 2.69083 2.89195 0.81378 -1.28885 -2.46904 0.03495 0.03891 2.54290 -0.04246 2.46053 -2.54810 -0.04511 -3.08559 0.05256 -0.00095 3.13720 -0.01790 3.10458 -3.10360 0.01889 2.52572 -0.00886 -0.02401 -2.55859 3.13583 -0.00235 -0.01071 3.13429 -3.14126 -0.01887 0.00514 3.12753 3.09733 -0.01879 -0.02504 -3.14116 0.01233 3.12889 -3.11084 0.00571 3.06780 -0.06210 -0.09322 3.06008 -0.03227 3.09788 3.09749 -0.05555 -3.04368 0.11055 0.08534 -3.04362 -2.78433 0.32446 0.34492 -2.82947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000021 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.750296e-12 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 24 25 20 24 26 26 8 11 14 9 12 17 27 13 18 22 10 12 28 10 11 29 30 31 32 33 34 35 15 16 36 19 20 16 37 38 39 40 41 42 43 19 21 44 23 23 24 25 45 46 25 26 1.3621 1.2447 1.2562 1.265 1.4699 1.4879 1.3896 1.5403 1.5426 1.4983 1.023 1.4509 1.3953 1.3674 1.5359 1.5423 1.0883 1.5294 1.5316 1.0878 1.0909 1.0902 1.0925 1.0949 1.0901 1.0888 1.5104 1.5041 1.0879 1.4004 1.4184 1.5067 1.0853 1.0851 1.0847 1.0848 1.0892 1.0892 1.0886 1.4087 1.4116 1.0795 1.3694 1.4066 1.4838 1.3688 1.0822 1.084 1.4591 1.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 11 9 9 9 12 12 17 13 13 18 5 5 5 10 10 12 6 6 6 10 10 11 8 8 8 9 9 30 5 5 5 9 9 32 6 6 6 8 8 34 7 7 7 15 16 5 5 19 13 13 16 16 37 13 13 15 15 39 6 6 6 41 41 42 7 7 19 14 14 18 1 1 14 18 18 23 7 7 25 20 20 21 2 2 21 22 22 24 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 14 14 12 17 27 17 27 27 18 22 22 10 12 28 12 28 28 10 11 29 11 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 15 16 36 36 36 19 20 20 37 38 37 38 38 39 40 39 40 40 41 42 43 42 43 43 19 21 21 18 44 44 14 23 23 23 24 24 25 45 45 21 46 46 21 25 25 24 26 26 4 25 25 106.9793 122.3849 123.2114 104.0246 114.0794 108.5102 114.0375 109.0512 106.9823 120.6361 119.9188 119.1593 101.03 109.7064 112.9849 101.4683 116.3961 113.9696 101.2966 106.52 109.6769 102.3719 119.7836 115.5887 93.1039 113.9543 112.8184 114.6566 111.9355 109.6245 101.5136 112.1688 112.5108 110.2916 112.4464 107.8904 101.5385 108.3367 108.8359 113.1287 114.6434 109.8221 119.7842 119.6096 113.409 117.029 117.1216 122.4938 120.7478 116.677 117.6177 117.0813 119.2298 117.0551 115.0159 118.1548 117.0058 117.2026 119.0625 114.6121 108.5681 108.3248 109.148 110.234 110.4165 110.099 121.1212 118.2769 120.6013 121.3492 119.8074 118.8431 118.3974 119.0168 122.5769 117.8658 123.0381 119.0871 126.3014 115.6569 118.0385 120.9155 120.401 118.6679 119.5935 126.0141 114.3886 118.5552 115.9766 125.4646 127.0317 117.5019 115.4355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 11 11 11 14 14 14 8 8 8 14 14 14 8 8 11 11 12 12 12 17 17 17 27 27 27 9 9 9 17 17 17 27 27 27 9 9 9 12 12 12 27 27 27 18 18 18 22 22 22 13 13 22 22 13 13 18 18 5 5 5 12 12 12 28 28 28 5 5 5 10 10 10 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 7 7 36 36 7 7 36 36 5 5 20 20 5 5 19 19 37 37 38 38 7 7 21 21 7 7 19 19 1 1 14 14 18 18 24 24 18 18 23 23 7 7 45 45 2 2 21 21 22 22 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 10 12 28 10 12 28 9 32 33 9 32 33 19 20 19 20 10 11 29 10 11 29 10 11 29 8 34 35 8 34 35 8 34 35 41 42 43 41 42 43 41 42 43 15 16 36 15 16 36 19 21 19 21 25 45 25 45 9 30 31 9 30 31 9 30 31 6 34 35 6 34 35 6 34 35 8 30 31 8 30 31 8 30 31 5 32 33 5 32 33 5 32 33 37 38 37 38 39 40 39 40 18 44 18 44 1 23 1 23 39 40 39 40 14 44 14 44 23 24 23 24 21 46 21 46 20 46 20 46 2 25 2 25 24 26 24 26 22 26 22 26 3 4 3 -36.6727 69.8853 -161.75 172.6552 -80.7867 47.5779 1.9824 119.7037 -118.4298 152.3534 -89.9253 31.9412 -3.9564 179.4365 -149.9064 33.4865 -34.257 72.43 -161.802 90.5973 -162.7157 -36.9477 -150.2602 -43.5732 82.1948 -2.5299 116.8111 -123.8146 -127.4111 -8.0701 111.3042 113.093 -127.5661 -8.1918 63.7958 -176.4954 -56.6144 -176.8663 -57.1575 62.7234 -56.2084 63.5004 -176.6186 72.4802 142.7333 -72.4398 -113.711 -43.4579 101.369 -1.9654 178.3118 -175.8208 4.4565 -177.0469 3.6171 -3.1467 177.5173 54.574 173.3416 -60.8104 -58.3861 60.3815 -173.7705 177.318 -63.9143 61.9336 -67.8366 176.292 49.3051 38.4254 -77.446 155.5671 164.3444 48.473 -78.5139 56.0375 -62.1454 172.1752 -53.8808 -172.0637 62.2569 176.6982 58.5153 -67.1641 -72.2007 168.7291 48.2569 33.7159 -85.3543 154.1735 165.6965 46.6263 -73.8459 -141.4655 2.0025 2.2294 145.6975 -2.4329 140.9779 -145.9955 -2.5847 -176.7916 3.0116 -0.0547 179.7484 -1.0256 177.8797 -177.8232 1.0821 144.7129 -0.508 -1.376 -146.5969 179.67 -0.135 -0.6136 179.5814 -179.9811 -1.0811 0.2946 179.1946 177.4641 -1.0764 -1.4347 -179.9752 0.7067 179.272 -178.2381 0.3272 175.7718 -3.5579 -5.341 175.3293 -1.849 177.4953 177.4729 -3.1829 -174.3899 6.3339 4.8895 -174.3867 -159.5305 18.59 19.7622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 46 46 46 1.00e+00 60 F 0.000000 4.978078 0.000000 7.702375 2.936786 0.000000 8.471858 4.294329 2.256686 0.000000 2.776753 6.402344 8.626171 8.718468 0.000000 4.910319 8.557568 10.786890 10.556849 2.850851 0.000000 5.527466 4.122292 4.796655 4.070373 4.887362 6.671365 0.000000 4.246119 7.498588 9.452161 9.233515 1.469921 2.389561 5.199898 0.000000 4.222321 8.500940 10.862198 10.890161 2.338640 1.540318 6.998417 2.225426 0.000000 4.759471 8.706112 10.806430 10.712116 2.320231 2.373760 6.703162 1.535883 1.529444 0.000000 2.691480 7.133569 9.623771 9.874268 1.487869 2.461708 6.182063 2.377346 1.531594 2.385113 0.000000 4.973253 7.930025 9.866179 9.435747 2.463363 1.542601 5.450324 1.542275 2.429781 2.383168 2.930887 0.000000 6.406733 5.572719 5.991734 4.868298 5.132386 6.561045 1.450904 5.025070 7.031974 6.531950 6.507889 5.153082 0.000000 2.388528 5.049303 7.249762 7.397163 1.389553 3.858992 3.726333 2.505894 3.636123 3.667234 2.531688 3.227308 4.263526 0.000000 6.804416 6.473518 7.098179 5.827644 5.205920 5.949017 2.561905 4.852815 6.723330 6.337344 6.440171 4.536532 1.510355 4.560712 0.000000 7.725165 6.437403 6.415656 4.818778 6.410488 7.424393 2.554211 6.165740 8.117065 7.663002 7.716215 6.004668 1.504112 5.590807 1.506681 0.000000 6.353915 10.000050 12.172736 11.810347 4.290460 1.498330 7.920188 3.567493 2.549673 3.189369 3.815315 2.550995 7.638817 5.336349 6.833611 8.337481 0.000000 4.132500 3.654004 5.161986 4.989064 3.732290 5.773137 1.395347 4.339554 5.927564 5.774403 4.949532 4.738238 2.472940 2.449188 3.270025 3.753670 7.139586 0.000000 3.641594 4.810500 6.549556 6.352900 2.445997 4.490272 2.442013 2.930988 4.602080 4.378067 3.772547 3.428639 2.863430 1.400443 3.270315 4.207223 5.859383 1.408730 0.000000 1.362106 4.157314 6.699995 7.252534 2.440953 4.816326 4.166076 3.804611 4.433166 4.728737 3.014560 4.479981 5.074742 1.418450 5.540685 6.389481 6.313126 2.770915 2.399358 0.000000 3.650309 2.361131 4.429738 4.840424 4.244328 6.444065 2.409484 5.201865 6.438348 6.495529 5.209297 5.665489 3.750372 2.855974 4.571176 4.906434 7.883932 1.411554 2.449804 2.415149 0.000000 6.289868 3.600580 3.569107 2.714622 6.091559 7.949713 1.367359 6.526430 8.254843 8.012266 7.327507 6.782228 2.440047 4.830645 3.561575 3.022656 9.216784 2.382417 3.678982 4.964559 2.732361 0.000000 2.353738 2.788202 5.401991 6.138774 3.704997 5.997561 3.683128 4.950599 5.763315 6.017800 4.364984 5.522672 4.886695 2.445182 5.551007 6.121264 7.482840 2.413925 2.786308 1.369384 1.406594 4.138085 0.000000 4.843412 1.244690 2.996923 3.728892 5.726499 7.870504 2.881658 6.663862 7.908385 7.974851 6.651287 7.073614 4.330978 4.338990 5.280439 5.228041 9.290784 2.545157 3.829266 3.758184 1.483775 2.431486 2.491847 0.000000 6.095830 2.411254 2.397886 2.378764 6.503523 8.529255 2.441189 7.197673 8.713160 8.617372 7.599667 7.527808 3.739952 5.142573 4.801568 4.359107 9.878428 2.860635 4.268548 4.886577 2.473600 1.368795 3.769167 1.459148 0.000000 7.490190 3.098954 1.256238 1.265032 8.039329 10.055388 3.786815 8.721820 10.255427 10.145344 9.125301 9.037137 4.884977 6.676553 5.945410 5.192947 11.388051 4.391998 5.796902 6.345540 3.948508 2.470893 5.142969 2.668955 1.543160 0.000000 4.628900 8.142645 10.473961 10.309547 3.073860 1.022985 6.599734 3.023066 2.102279 3.225353 2.515140 2.110998 6.648679 3.825739 6.012508 7.467703 2.046183 5.652405 4.507724 4.572676 6.173994 7.799724 5.669751 7.541885 8.272622 9.777469 0.000000 4.795863 7.489028 9.162248 8.819522 2.143422 3.380127 4.778003 1.088256 3.267609 2.242631 3.341038 2.219597 4.419671 2.785593 4.392408 5.588133 4.417444 4.118220 2.781191 4.151213 5.150313 6.111419 5.131164 6.548014 6.905068 8.383496 4.024977 0.000000 4.799014 9.337035 11.801748 11.907158 3.338065 2.164293 8.058275 3.281671 1.087770 2.274913 2.228937 3.376647 8.115776 4.612422 7.773026 9.183345 2.649665 6.953577 5.655550 5.241747 7.373022 9.296064 6.584312 8.826992 9.700765 11.238988 2.588282 4.288283 0.000000 5.841624 9.656422 11.644752 11.396998 3.322762 2.663127 7.338622 2.215778 2.218446 1.090941 3.392329 2.648088 6.972756 4.613503 6.633624 7.982288 2.966536 6.546728 5.139943 5.759366 7.392156 8.682841 7.017280 8.861630 9.399904 10.916223 3.656721 2.674704 2.696596 0.000000 4.664925 8.774334 10.883237 10.949054 2.587334 3.367656 7.025397 2.201376 2.184801 1.090160 2.642295 3.383129 6.944035 3.883912 6.962635 8.187549 4.190412 6.038858 4.703088 4.780497 6.647060 8.280931 6.074419 8.103955 8.804982 10.310063 4.124180 2.646485 2.703415 1.782545 0.000000 2.507112 7.335238 9.900271 10.357934 2.152700 3.422608 6.799134 3.136190 2.167947 2.836074 1.092527 3.942937 7.223332 3.074779 7.317803 8.518486 4.643295 5.502697 4.418142 3.224043 5.582959 7.873101 4.565555 6.975936 8.025581 9.518660 3.507024 3.971967 2.509493 3.860563 2.672636 0.000000 2.531421 6.811069 9.423862 9.717641 2.158674 2.629764 6.217830 3.132362 2.196605 3.341186 1.094874 3.266654 6.674464 2.738237 6.522079 7.795458 3.962524 4.961299 3.953412 2.918607 5.058642 7.281255 4.146038 6.428391 7.450005 8.950854 2.235377 4.107475 2.699599 4.262862 3.720547 1.768415 0.000000 6.039193 8.807703 10.559175 9.938407 3.430826 2.150826 5.953247 2.210829 3.130699 2.791805 3.917306 1.090120 5.398335 4.190445 4.610183 6.076790 2.523636 5.445788 4.175354 5.504484 6.509456 7.301408 6.499109 7.876580 8.182421 9.654045 2.855141 2.548049 3.940602 2.619322 3.819685 4.875637 4.308479 0.000000 4.853331 7.239991 9.125375 8.626809 2.705197 2.156274 4.761540 2.228080 3.185924 3.354820 3.289234 1.088762 4.547500 3.001434 3.826168 5.304475 3.198618 4.112255 2.972112 4.175024 5.036968 6.044339 5.029372 6.370387 6.778302 8.263184 2.233493 2.742597 4.130247 3.727932 4.276159 4.357509 3.329432 1.782893 0.000000 6.558269 6.085288 6.454732 5.443040 5.094852 6.692605 2.131420 4.862312 7.004954 6.286930 6.550058 5.234219 1.087930 4.374309 2.226702 2.222144 7.753328 2.905967 3.046970 5.281095 4.192661 3.073712 5.222317 4.855369 4.313337 5.422878 6.929129 4.070567 8.090545 6.678212 6.586491 7.183061 6.887764 5.406430 4.838171 0.000000 7.159493 7.401675 8.101668 6.835479 5.183720 5.629936 3.446816 4.531268 6.448166 5.916777 6.402547 4.147951 2.231306 4.814406 1.085279 2.246079 6.354274 3.984563 3.636138 5.977252 5.355779 4.538007 6.200488 6.207034 5.794149 6.960380 5.850369 3.994773 7.476816 6.050388 6.589931 7.305350 6.604486 3.988841 3.623401 2.508149 0.000000 6.455559 6.173500 7.059728 5.902827 5.053226 5.570832 2.741070 4.851619 6.465308 6.329520 6.128073 4.314663 2.225083 4.362949 1.085146 2.221475 6.469036 3.197041 3.215777 5.233775 4.341043 3.690410 5.228496 5.065536 4.751511 5.942186 5.465453 4.628374 7.476330 6.688941 7.033327 7.060229 6.037637 4.514055 3.416846 3.108609 1.830680 0.000000 8.006509 6.133154 5.900605 4.147969 6.991058 7.986622 2.750165 6.899675 8.728741 8.421565 8.225294 6.655919 2.231247 6.044156 2.222774 1.084661 8.925262 4.000140 4.699229 6.663075 4.931161 2.806439 6.213633 4.997598 4.006365 4.650505 7.902121 6.425307 9.779897 8.801760 8.964671 9.031550 8.175154 6.807684 5.837691 3.114003 3.119714 2.496204 0.000000 8.599757 7.344885 7.064135 5.331902 7.115024 8.077350 3.432631 6.715367 8.759151 8.156302 8.466065 6.596363 2.218286 6.396861 2.243796 1.084754 8.898486 4.649474 5.009902 7.273319 5.834969 3.811459 7.051174 6.127774 5.161592 5.844254 8.221257 6.017234 9.825527 8.371863 8.655784 9.254759 8.637077 6.523704 6.006794 2.493026 2.563586 3.122428 1.825709 0.000000 6.546926 10.460654 12.786444 12.550099 4.834922 2.114391 8.726598 4.348274 2.807156 3.765778 4.037059 3.474756 8.559612 5.905813 7.784853 9.287818 1.089183 7.849945 6.596560 6.708630 8.454950 9.989635 7.907242 9.853870 10.551939 12.064490 2.344382 5.288788 2.497031 3.625777 4.636710 4.725505 4.051384 3.592440 4.046373 8.706596 7.369633 7.345521 9.823271 9.897385 0.000000 6.925897 10.137541 12.182799 11.654281 4.855783 2.111290 7.862490 4.079089 3.470801 4.021570 4.560237 2.751451 7.491538 5.715537 6.505961 8.006469 1.089197 7.223556 6.032349 6.730430 8.039221 9.133081 7.784464 9.381456 9.859845 11.328713 2.387742 4.817219 3.689748 3.759126 5.079681 5.490105 4.565045 2.513876 3.125593 7.703427 6.008029 6.078511 8.543828 8.552845 1.786973 0.000000 6.839418 10.562817 12.644579 12.236837 4.537937 2.121317 8.247737 3.561478 2.759180 2.916152 4.201965 2.807738 7.838383 5.700641 7.080407 8.560789 1.088576 7.519201 6.172695 6.783646 8.357842 9.586478 7.996515 9.795015 10.324654 11.839640 2.943460 4.262420 2.829639 2.344175 3.861704 4.924370 4.594879 2.494397 3.680966 7.810644 6.470642 6.873861 9.252806 9.013485 1.788445 1.785006 0.000000 4.530403 5.758680 7.222610 6.731371 2.694384 4.283982 2.662342 2.589447 4.568437 4.112241 4.085187 2.959383 2.488602 2.151625 2.641143 3.749620 5.503086 2.148730 1.079490 3.388655 3.417613 4.020675 3.865643 4.690986 4.877719 6.350836 4.476214 2.188551 5.654944 4.683769 4.556487 4.833322 4.396962 3.476741 2.584552 2.530596 2.747634 2.799158 4.434377 4.423146 6.366003 5.596525 5.696774 0.000000 7.345205 4.498817 3.804726 2.313309 6.959519 8.681340 2.078990 7.237964 9.072842 8.744214 8.243607 7.423633 2.576040 5.764380 3.639213 2.666129 9.870895 3.337757 4.517301 6.008180 3.813788 1.082188 5.218994 3.410498 2.106499 2.590495 8.572487 6.728440 10.132780 9.330464 9.044386 8.829530 8.227061 7.820463 6.681102 3.173945 4.593143 3.923466 2.309614 3.261054 10.698502 9.711062 10.198700 4.662887 0.000000 2.591403 2.451077 5.297209 6.393512 4.573606 6.806669 4.553357 5.905824 6.487006 6.856271 5.011064 6.480630 5.847186 3.424767 6.547605 7.027944 8.284787 3.394774 3.870228 2.133653 2.148567 4.768204 1.083954 2.670382 4.106230 5.280994 6.400940 6.142575 7.208071 7.891989 6.840372 5.052206 4.690151 7.489736 5.993429 6.201596 7.244529 6.180233 7.020404 7.970068 8.610531 8.617005 8.843064 4.949568 5.840935 0.000000 0.4121216 0.1117276 0.0920994 1 -1225.81435868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 3.74D+02 8.44D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 7.48D+01 1.13D+00. 138 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 5.50D-01 6.18D-02. 138 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.93D-03 3.80D-03. 138 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 4.05D-06 1.78D-04. 96 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.50D-09 5.95D-06. 23 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 5.92D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 6.45D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 812 with 141 vectors. Isotropic polarizability for W= 0.000000 307.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18546.200S 2019-05-23T15:23:03.000 -14.39658 -14.37635 -10.27469 -10.27335 -10.26374 -10.25974 -10.25517 -10.25394 -10.24829 -10.24702 -10.24433 -10.24032 -10.23927 -10.22581 -10.21985 -10.19997 -10.19987 -10.19847 -10.19780 -10.19311 -10.16727 -1.22161 -1.04360 -0.99756 -0.98632 -0.97896 -0.97251 -0.89211 -0.87462 -0.85959 -0.82573 -0.80330 -0.78061 -0.75366 -0.74917 -0.74519 -0.69319 -0.66313 -0.64799 -0.64365 -0.63216 -0.61200 -0.60796 -0.58888 -0.57354 -0.56468 -0.55185 -0.53958 -0.53765 -0.51538 -0.50758 -0.49768 -0.48543 -0.47642 -0.47170 -0.46879 -0.45822 -0.45101 -0.44930 -0.44692 -0.43490 -0.42898 -0.42429 -0.42134 -0.41474 -0.41403 -0.40841 -0.40243 -0.39560 -0.38796 -0.38630 -0.37649 -0.37489 -0.37020 -0.36852 -0.36163 -0.35499 -0.35297 -0.34424 -0.31240 -0.30576 -0.29320 -0.25762 -0.23318 -0.21495 -0.20935 -0.20560 -0.19855 -0.18830 -0.03793 -0.01106 0.01625 0.03283 0.06072 0.07095 0.07263 0.07959 0.09133 0.09774 0.10185 0.10521 0.11285 0.11546 0.11689 0.12330 0.13239 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4.80034 4.86000 4.91790 5.73866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.308563 -0.600141 -0.651077 -0.669253 -0.538373 -0.442981 -0.555798 0.013537 -0.019808 -0.196650 -0.024857 -0.048877 0.030370 0.286805 -0.224771 -0.248711 -0.203674 0.301943 -0.181277 0.317912 0.001205 0.097780 -0.201326 0.347272 -0.092375 0.466362 0.368270 0.161100 0.176795 0.155304 0.169513 0.163446 0.149421 0.187013 0.185891 0.146605 0.135529 0.139996 0.141131 0.138023 0.185609 0.186680 0.184376 0.123992 0.131813 0.114822 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O N N N C C C C C C C C C C C C C C C C C C C -0.308563 -0.600141 -0.651077 -0.669253 -0.538373 -0.074711 -0.555798 0.174637 0.156987 0.128167 0.288010 0.324027 0.176975 0.286805 0.050754 0.030443 0.352990 0.301943 -0.057285 0.317912 0.001205 0.229593 -0.086504 0.347272 -0.092375 0.466362 -0.00000 421.396 -3.903 325.651 23.311 -27.011 176.731 446.409 -9.500 407.182 33.590 -40.563 215.145 -16.0202 -8.1686 -0.0007 -0.0006 -0.0002 8.0572 22.2001 33.4850 44.4160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6265 33.3730 44.3794 58.4839 71.2539 84.2609 88.1078 101.4486 142.8525 145.7094 174.6132 182.2480 225.6425 230.5395 238.7443 257.2000 282.4940 284.7894 295.8668 324.0501 354.9106 367.7448 380.4300 387.5974 415.7866 432.3894 452.5150 460.3994 490.2232 495.7122 535.5157 546.1386 559.1319 621.6040 632.1023 658.1366 672.7994 690.4821 731.4170 738.7630 740.7965 767.8898 778.6481 792.0212 796.5578 812.7476 816.7929 831.5807 843.4949 850.6625 871.8288 902.6630 913.2327 918.9949 935.6643 947.5574 969.0754 971.3501 974.2602 979.8530 1014.4212 1019.3517 1038.1132 1040.5552 1068.6236 1081.3631 1093.7168 1104.8838 1123.9908 1132.0502 1135.9460 1145.2436 1163.3266 1186.7179 1190.2109 1200.4239 1201.4161 1218.6020 1239.5192 1244.8889 1249.3471 1268.5068 1298.2937 1302.6255 1311.6865 1321.1027 1332.9672 1339.4486 1350.7419 1366.5522 1367.9572 1381.4601 1389.7591 1393.9385 1407.4350 1412.6059 1436.0811 1470.0112 1472.4221 1497.1161 1502.1125 1503.0894 1509.2495 1510.0007 1514.9404 1525.7082 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