Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 337.2200031999997 -1 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;47/rA:47nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4686,2.9628,.3522;3.5345,2.4136,.2663;5.8178,1.2107,.7267;6.1647,-.5501,-.6908;2.0384,-1.3365,-.3;-2.5251,.4281,-.0273;-5.3144,-.114,-.3189;1.5767,-2.7257,-.5109;2.0509,-3.8312,.3727;.625,-3.3689,.4427;1.1201,-.2605,-.1358;3.3963,-1.0857,-.2632;-3.0751,-.8536,.4243;-3.3082,1.1297,-1.0522;1.6106,1.0486,.062;-1.142,.6389,.0021;-.2722,-.4427,-.1621;-4.5543,-.7049,.7892;-4.7793,1.2151,-.6388;3.9647,.1128,-.0819;3.0771,1.29,.0975;-.6383,1.9219,.1956;.738,2.1314,.2262;-6.734,-.027,.0216;-7.3293,-1.397,.2731;5.426,.1941,-.0703;1.585,-2.5373,-1.5845;2.2132,-4.7909,-.1179;2.6869,-3.5302,1.2052;.3625,-2.7765,1.3192;-.1112,-4.0372,-.0039;4.0892,-1.9175,-.39;-3.0189,-1.52,-.4365;-2.5383,-1.1001,1.3404;-2.9195,2.1477,-1.0778;-3.2582,.5046,-1.9438;-.6847,-1.4404,-.3125;-4.6139,.0159,1.6047;-4.9564,-1.7096,.9194;-5.3392,1.5567,-1.5094;-4.82,1.7812,.2918;1.13,3.1371,.3778;-6.7783,.5173,.9649;-7.2256,.376,-.8638;-7.4041,-1.5691,1.3468;-8.3223,-1.4492,-.1733;-6.6898,-2.1585,-.1733; g16 Output=mol.log NProcShared=52 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 22 23 24 24 24 25 25 25 22 21 26 26 8 11 12 13 14 16 18 19 24 9 10 27 10 28 29 30 31 15 17 20 32 18 33 34 19 35 36 21 23 17 22 37 38 39 40 41 21 26 23 42 25 43 44 45 46 47 1.3407 1.2248 1.3499 1.2184 1.479 1.4241 1.3814 1.466 1.4683 1.3994 1.4679 1.4681 1.4625 1.4926 1.4929 1.09 1.5006 1.09 1.09 1.09 1.09 1.4119 1.4044 1.3388 1.09 1.5308 1.09 1.09 1.5305 1.09 1.09 1.4867 1.4003 1.3976 1.3918 1.09 1.09 1.09 1.09 1.09 1.4852 1.4636 1.3925 1.09 1.5148 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 13 13 14 18 18 19 5 5 5 9 10 8 8 10 10 28 8 8 9 9 30 5 5 15 5 5 20 6 6 6 18 18 33 6 6 6 19 19 35 11 11 21 6 6 17 11 11 16 7 7 7 13 13 38 7 7 7 14 14 40 12 12 21 2 2 15 1 1 16 15 15 22 7 7 7 25 25 43 24 24 24 45 45 46 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 14 16 16 19 24 24 9 10 27 27 27 28 29 28 29 29 30 31 30 31 31 15 17 17 20 32 32 18 33 34 33 34 34 19 35 36 35 36 36 21 23 23 17 22 22 16 37 37 13 38 39 38 39 39 14 40 41 40 41 41 21 26 26 15 20 20 16 23 23 22 42 42 25 43 44 43 44 44 45 46 47 46 47 47 4 20 20 121.6569 118.7635 119.5796 115.6382 119.7377 118.0225 109.8888 110.5377 110.5297 120.8035 120.8362 88.6071 135.1296 135.1081 115.6571 115.6569 115.7059 115.7059 120.0 115.6612 115.6611 115.7082 115.7082 119.9999 119.5179 122.6217 117.8604 125.6969 118.8993 115.4038 110.5502 105.7755 105.7758 107.307 107.3067 119.9999 110.5343 105.811 105.8109 107.2793 107.2793 120.0002 119.7749 121.1248 119.1003 119.7393 119.9643 120.2964 120.9554 119.7672 119.2774 111.0705 105.6781 105.678 107.1815 107.1816 120.0002 111.0203 105.6952 105.695 107.1863 107.1865 120.0002 118.1766 118.3395 123.4839 121.3744 121.3715 117.2541 120.5172 119.5209 119.9619 119.8012 120.3757 119.8231 111.4897 105.7052 105.705 106.9778 106.978 120.0003 109.4713 109.4713 109.4716 109.471 109.4709 109.4713 125.7819 109.6517 124.5664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 19 19 19 24 24 24 18 18 18 24 24 24 18 18 18 19 19 19 5 5 27 27 5 5 27 27 28 28 29 29 5 5 17 17 5 5 15 15 5 5 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 11 11 23 23 11 11 21 21 6 6 22 22 6 6 17 17 12 12 26 26 12 12 21 21 1 1 16 16 7 7 7 43 43 43 44 44 44 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 22 22 22 22 21 21 21 21 26 26 26 26 23 23 23 23 25 25 25 25 25 25 25 25 25 9 10 27 9 10 27 15 17 15 17 20 32 20 32 18 33 34 18 33 34 19 35 36 19 35 36 17 22 17 22 13 38 39 13 38 39 14 40 41 14 40 41 25 43 44 25 43 44 28 29 28 29 30 31 30 31 30 31 30 31 21 23 21 23 16 37 16 37 21 26 21 26 7 38 39 7 38 39 7 38 39 7 40 41 7 40 41 7 40 41 2 20 2 20 22 42 22 42 11 37 11 37 1 23 1 23 2 15 2 15 3 4 3 4 15 42 15 42 45 46 47 45 46 47 45 46 47 -125.7809 -54.1343 90.0401 54.2391 125.8857 -89.9399 -179.9584 0.0228 0.0215 -179.9974 179.975 -0.0247 -0.0054 179.9949 -49.5865 66.2658 -165.4386 159.4472 -84.7005 43.5951 49.6332 165.4647 -66.1982 -158.8808 -43.0494 85.2877 29.9943 -149.9447 -120.2932 59.7678 -60.0167 55.8919 -175.9254 177.722 -66.3694 61.8133 60.0438 175.9425 -55.8551 -177.6902 -61.7914 66.4109 -61.6005 54.2924 -177.4935 176.5146 -67.5924 60.6216 -143.5726 4.2169 -19.6004 128.189 -4.171 143.6321 -128.1659 19.6372 147.9563 -0.004 0.0037 -147.9566 -0.0313 179.9539 179.9867 -0.0281 -179.9621 0.0376 0.0194 -179.9809 -0.0003 179.9732 179.9994 -0.0271 53.7708 -61.2059 168.7475 -61.1223 -176.0991 53.8543 168.6642 53.6874 -76.3592 -53.8118 -168.7854 61.1616 -168.7235 76.3029 -53.75 61.0997 -53.8739 176.0732 179.9488 0.0253 -0.0368 -179.9603 0.0212 -179.9788 -179.9934 0.0065 -179.9427 0.0576 -0.0039 179.9964 -0.1308 179.935 179.9306 -0.0037 -179.9329 -0.0094 0.0951 -179.9814 -149.9852 29.9999 29.9868 -150.0281 -179.9398 0.0602 -0.0049 179.9951 100.8044 -139.1958 -19.1955 -14.3063 105.6935 -134.3061 -144.0851 -24.0853 95.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00417 0.00450 0.00663 0.00750 0.00966 0.01108 0.01152 0.01284 0.01505 0.01589 0.01685 0.01761 0.01834 0.01916 0.02059 0.02068 0.02131 0.02138 0.02163 0.02187 0.02284 0.02418 0.02452 0.02651 0.02772 0.03047 0.03167 0.03290 0.03638 0.04062 0.04257 0.04402 0.04608 0.04745 0.04843 0.05434 0.05470 0.05539 0.05712 0.05782 0.05956 0.06160 0.07850 0.08758 0.08955 0.09040 0.09093 0.09120 0.09190 0.09671 0.09739 0.10561 0.11027 0.12069 0.12659 0.13014 0.14022 0.14411 0.15210 0.15786 0.15970 0.15987 0.16028 0.16047 0.16114 0.16407 0.17241 0.17387 0.20484 0.21267 0.21989 0.23012 0.23290 0.23924 0.24239 0.24786 0.24876 0.25157 0.25476 0.25929 0.26363 0.27999 0.28760 0.29213 0.29685 0.30397 0.31135 0.31828 0.32507 0.32848 0.33371 0.33381 0.34061 0.34469 0.34632 0.34762 0.34768 0.34780 0.34797 0.34807 0.34812 0.34812 0.34813 0.34813 0.34813 0.34813 0.34814 0.34816 0.34824 0.34847 0.34891 0.34945 0.35059 0.35733 0.35890 0.36385 0.36900 0.38900 0.40367 0.42200 0.42758 0.43756 0.44880 0.45582 0.46297 0.48369 0.49314 0.52071 0.53814 0.54660 0.56282 0.58798 0.91039 0.94305 -9.95775938e-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 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 2.57288 2.35271 2.37397 2.39198 2.74206 2.63932 2.57962 2.76556 2.78790 2.64942 2.76614 2.76632 2.77337 2.84246 2.85299 2.05590 2.84752 2.04998 2.04968 2.05051 2.05082 2.66540 2.66383 2.58974 2.04530 2.88805 2.08535 2.06601 2.88148 2.05659 2.08349 2.80722 2.65965 2.64276 2.68310 2.03997 2.09319 2.06599 2.07002 2.09280 2.75806 2.91951 2.58874 2.04805 2.88889 2.09288 2.07124 2.06734 2.06829 2.06828 2.10458 2.09363 2.08056 1.93925 2.05418 2.04754 1.90544 1.96816 1.94345 2.08822 2.09077 1.97899 2.04414 2.04217 2.04228 2.06163 2.07815 2.04633 2.00026 2.04299 2.05267 2.04380 2.08140 2.00689 2.06383 2.11539 2.10369 2.20625 2.02200 2.05493 1.92443 1.94702 1.90234 1.90384 1.89990 1.88536 1.92616 1.91137 1.91853 1.91138 1.90625 1.88975 2.14886 2.05699 2.07733 2.15002 2.09998 2.03188 2.12211 2.07848 2.08249 1.93883 1.94380 1.91314 1.90252 1.88742 1.87622 1.93474 1.90072 1.95038 1.89816 1.90150 1.87679 2.06821 2.01863 2.19634 2.08241 2.20359 1.99693 2.07133 2.06978 2.14196 2.10889 2.07053 2.10352 1.98082 1.94109 1.86734 1.91524 1.89749 1.85658 1.96319 1.91705 1.92979 1.87273 1.88805 1.89074 2.21220 2.05919 2.01166 -2.48846 -1.26158 1.26666 0.75482 1.98170 -1.77325 -3.09109 0.02521 -0.05043 3.06587 3.10903 -0.03564 0.06773 -3.07695 -0.97138 1.14687 -3.05592 2.88044 -1.28450 0.79590 0.97462 3.08005 -1.12905 -2.87423 -0.76880 1.30529 0.18692 -2.89766 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2.39198 2.74206 2.63932 2.57962 2.76557 2.78790 2.64942 2.76614 2.76632 2.77338 2.84246 2.85299 2.05590 2.84753 2.04998 2.04968 2.05051 2.05082 2.66540 2.66383 2.58974 2.04531 2.88805 2.08535 2.06601 2.88148 2.05659 2.08349 2.80722 2.65965 2.64276 2.68310 2.03997 2.09319 2.06599 2.07002 2.09280 2.75806 2.91951 2.58874 2.04805 2.88889 2.09288 2.07124 2.06734 2.06829 2.06828 2.10458 2.09363 2.08056 1.93925 2.05418 2.04753 1.90544 1.96816 1.94345 2.08822 2.09077 1.97899 2.04413 2.04217 2.04228 2.06163 2.07815 2.04633 2.00026 2.04299 2.05267 2.04380 2.08140 2.00689 2.06383 2.11539 2.10369 2.20625 2.02200 2.05493 1.92443 1.94702 1.90234 1.90384 1.89990 1.88536 1.92616 1.91137 1.91853 1.91138 1.90625 1.88975 2.14886 2.05699 2.07733 2.15002 2.09998 2.03188 2.12211 2.07848 2.08249 1.93883 1.94380 1.91314 1.90252 1.88742 1.87622 1.93474 1.90072 1.95038 1.89815 1.90150 1.87679 2.06821 2.01863 2.19634 2.08241 2.20359 1.99693 2.07133 2.06978 2.14196 2.10889 2.07053 2.10352 1.98082 1.94110 1.86734 1.91524 1.89749 1.85658 1.96319 1.91705 1.92979 1.87273 1.88805 1.89074 2.21220 2.05919 2.01166 -2.48847 -1.26159 1.26666 0.75481 1.98169 -1.77325 -3.09109 0.02521 -0.05043 3.06587 3.10903 -0.03564 0.06773 -3.07695 -0.97138 1.14687 -3.05591 2.88044 -1.28449 0.79591 0.97462 3.08005 -1.12905 -2.87424 -0.76881 1.30528 0.18691 -2.89766 -2.20065 0.99796 -1.02834 1.09601 -3.11316 3.08485 -1.07398 1.00003 1.02812 3.11576 -1.09662 -3.07063 -0.98299 1.08781 -1.22242 0.94724 2.96787 2.91179 -1.20174 0.81890 -2.46058 0.04156 0.04532 2.54746 -0.03455 2.46750 -2.54138 -0.03933 2.55955 0.00868 0.02366 -2.52721 0.00693 -3.13374 -3.10954 0.03297 3.13772 -0.01949 -0.02974 3.09624 -0.03464 3.10761 3.11009 -0.03085 1.00631 -1.14196 3.10642 -1.13744 2.99747 0.96267 3.09232 0.94406 -1.09074 -1.00537 -3.09455 1.14778 -3.11079 1.08321 -0.95765 1.10564 -0.98354 -3.02440 -3.14060 0.02349 0.00006 -3.11904 -0.00407 3.11412 3.13841 -0.02659 -3.08946 0.06778 -0.00282 -3.12876 -0.00416 3.12100 -3.09248 0.03268 -3.12834 -0.01107 0.01253 3.12979 -2.92437 0.20048 0.21793 -2.94041 3.09553 -0.02221 -0.02965 3.13580 1.16083 -3.03780 -0.95204 -1.02276 1.06179 -3.13563 -3.04669 -0.96214 1.12363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000033 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.752381e-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 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 22 23 24 24 24 25 25 25 22 21 26 26 8 11 12 13 14 16 18 19 24 9 10 27 10 28 29 30 31 15 17 20 32 18 33 34 19 35 36 21 23 17 22 37 38 39 40 41 21 26 23 42 25 43 44 45 46 47 1.3615 1.245 1.2563 1.2658 1.451 1.3967 1.3651 1.4635 1.4753 1.402 1.4638 1.4639 1.4676 1.5042 1.5097 1.0879 1.5068 1.0848 1.0846 1.0851 1.0852 1.4105 1.4096 1.3704 1.0823 1.5283 1.1035 1.0933 1.5248 1.0883 1.1025 1.4855 1.4074 1.3985 1.4198 1.0795 1.1077 1.0933 1.0954 1.1075 1.4595 1.5449 1.3699 1.0838 1.5287 1.1075 1.0961 1.094 1.0945 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 13 13 14 18 18 19 5 5 5 9 10 8 8 10 10 28 8 8 9 9 30 5 5 15 5 5 20 6 6 6 18 18 33 6 6 6 19 19 35 11 11 21 6 6 17 11 11 16 7 7 7 13 13 38 7 7 7 14 14 40 12 12 21 2 2 15 1 1 16 15 15 22 7 7 7 25 25 43 24 24 24 45 45 46 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 14 16 16 19 24 24 9 10 27 27 27 28 29 28 29 29 30 31 30 31 31 15 17 17 20 32 32 18 33 34 33 34 34 19 35 36 35 36 36 21 23 23 17 22 22 16 37 37 13 38 39 38 39 39 14 40 41 40 41 41 21 26 26 15 20 20 16 23 23 22 42 42 25 43 44 43 44 44 45 46 47 46 47 47 4 20 20 120.5833 119.9561 119.2074 111.111 117.6959 117.3152 109.1739 112.7671 111.3513 119.6461 119.7923 113.3878 117.1203 117.0079 117.014 118.1226 119.0694 117.2463 114.6064 117.0548 117.6092 117.1013 119.2555 114.9865 118.2486 121.203 120.5323 126.4091 115.8519 117.7388 110.2616 111.5562 108.9963 109.0818 108.8562 108.0232 110.3609 109.5135 109.9239 109.5139 109.2199 108.2746 123.1206 117.8571 119.0222 123.1871 120.3198 116.418 121.5881 119.088 119.3179 111.0867 111.3715 109.6146 109.0064 108.1414 107.4995 110.8527 108.9034 111.7484 108.7563 108.9476 107.5323 118.4999 115.6588 125.8413 119.3134 126.2565 114.4158 118.6787 118.5894 122.7254 120.8307 118.6329 120.5226 113.4929 111.2165 106.9904 109.7351 108.718 106.3741 112.4826 109.8388 110.5686 107.2997 108.1775 108.3314 126.7497 117.9827 115.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 19 19 19 24 24 24 18 18 18 24 24 24 18 18 18 19 19 19 5 5 27 27 5 5 27 27 28 28 29 29 5 5 17 17 5 5 15 15 5 5 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 11 11 23 23 11 11 21 21 6 6 22 22 6 6 17 17 12 12 26 26 12 12 21 21 1 1 16 16 7 7 7 43 43 43 44 44 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 22 22 22 22 21 21 21 21 26 26 26 26 23 23 23 23 25 25 25 25 25 25 25 25 9 10 27 9 10 27 15 17 15 17 20 32 20 32 18 33 34 18 33 34 19 35 36 19 35 36 17 22 17 22 13 38 39 13 38 39 14 40 41 14 40 41 25 43 44 25 43 44 28 29 28 29 30 31 30 31 30 31 30 31 21 23 21 23 16 37 16 37 21 26 21 26 7 38 39 7 38 39 7 38 39 7 40 41 7 40 41 7 40 41 2 20 2 20 22 42 22 42 11 37 11 37 1 23 1 23 2 15 2 15 3 4 3 4 15 42 15 42 45 46 47 45 46 47 45 46 -142.5784 -72.2834 72.5743 43.2479 113.5429 -101.5995 -177.1064 1.4444 -2.8894 175.6613 178.1344 -2.0421 3.8805 -176.2961 -55.656 65.711 -175.0911 165.0368 -73.5961 45.6017 55.8415 176.4738 -64.6896 -164.6815 -44.0491 74.7874 10.7097 -166.0235 -126.0879 57.1789 -58.9196 62.7968 -178.3709 176.7492 -61.5344 57.2979 58.907 178.52 -62.8319 -175.9345 -56.3215 62.3266 -70.0395 54.2727 170.0467 166.8333 -68.8544 46.9195 -140.9811 2.3809 2.5966 145.9586 -1.9794 141.3772 -145.6103 -2.2536 146.6516 0.4976 1.3556 -144.7984 0.3971 -179.55 -178.1638 1.8891 179.778 -1.1166 -1.7042 177.4013 -1.9846 178.0528 178.1949 -1.7677 57.6571 -65.4297 177.9848 -65.1708 171.7424 55.1569 177.1772 54.0904 -62.4951 -57.6033 -177.3044 65.7629 -178.2354 62.0635 -54.8692 63.3486 -56.3524 -173.2851 -179.9429 1.346 0.0036 -178.7075 -0.2331 178.4258 179.8176 -1.5236 -177.0128 3.8838 -0.1614 -179.2648 -0.2384 178.8201 -177.1859 1.8726 -179.2408 -0.6346 0.7176 179.3239 -167.5537 11.4869 12.4868 -168.4726 177.3607 -1.2728 -1.6985 179.668 66.511 -174.0531 -54.5474 -58.5998 60.8361 -179.6582 -174.562 -55.1261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.2200031999997 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-0.000000430 -0.000003198 0.000000052 -0.000000642 -0.000003867 -0.000000017 0.000001081 -0.000003268 0.000000854 0.000000558 -0.000004281 0.000000682 0.000000796 -0.000003862 0.000000782 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;47/rA:47nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4019,3.0246,.3194;3.5294,2.5263,.0591;6.122,1.1901,.0685;6.0113,-.9644,-.5865;2.0041,-1.3015,-.1538;-2.5529,.502,.1052;-5.3459,-.0859,-.2949;1.4996,-2.6546,-.2958;2.2057,-3.7883,.3961;.8514,-3.341,.8824;1.1238,-.2217,-.0545;3.3455,-1.0621,-.2357;-3.0762,-.8511,.2977;-3.3622,1.2502,-.8755;1.6671,1.0778,.0194;-1.1611,.6599,.0449;-.2725,-.415,-.0587;-4.5479,-.7962,.7058;-4.8256,1.2738,-.4478;3.9598,.1604,-.1574;3.1271,1.3502,-.012;-.5807,1.9508,.1576;.773,2.1592,.129;-6.7786,-.0773,.0229;-7.4426,-1.447,-.1193;5.5027,.14,-.2346;1.0794,-2.858,-1.2785;2.2879,-4.7231,-.1483;3.0604,-3.553,1.021;.8188,-2.7911,1.8172;-.0149,-3.9647,.6869;3.9728,-1.9333,-.3733;-2.9783,-1.4579,-.6188;-2.5075,-1.343,1.0914;-2.9894,2.2698,-.9522;-3.2818,.7771,-1.8681;-.6634,-1.4162,-.1587;-4.6287,-.3167,1.701;-4.9122,-1.8223,.8048;-5.4089,1.7926,-1.2163;-4.9169,1.8559,.4899;1.1775,3.1612,.2127;-6.9614,.3232,1.0391;-7.2572,.6197,-.6746;-7.076,-2.1681,.6172;-8.5232,-1.3529,.0273;-7.2652,-1.8585,-1.1178; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.2200031999997 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;47/rA:47nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4019,3.0246,.3194;3.5294,2.5263,.0591;6.122,1.1901,.0685;6.0113,-.9644,-.5865;2.0041,-1.3015,-.1538;-2.5529,.502,.1052;-5.3459,-.0859,-.2949;1.4996,-2.6546,-.2958;2.2057,-3.7883,.3961;.8514,-3.341,.8824;1.1238,-.2217,-.0545;3.3455,-1.0621,-.2357;-3.0762,-.8511,.2977;-3.3622,1.2502,-.8755;1.6671,1.0778,.0194;-1.1611,.6599,.0449;-.2725,-.415,-.0587;-4.5479,-.7962,.7058;-4.8256,1.2738,-.4478;3.9598,.1604,-.1574;3.1271,1.3502,-.012;-.5807,1.9508,.1575;.773,2.1592,.129;-6.7786,-.0773,.0229;-7.4426,-1.447,-.1193;5.5027,.14,-.2346;1.0794,-2.858,-1.2785;2.2879,-4.7231,-.1483;3.0604,-3.553,1.021;.8188,-2.7911,1.8172;-.0149,-3.9647,.6869;3.9728,-1.9333,-.3733;-2.9783,-1.4579,-.6188;-2.5075,-1.343,1.0914;-2.9894,2.2698,-.9522;-3.2818,.7771,-1.8681;-.6634,-1.4162,-.1587;-4.6287,-.3167,1.701;-4.9122,-1.8223,.8048;-5.4089,1.7926,-1.2163;-4.9169,1.8559,.4899;1.1775,3.1612,.2127;-6.9614,.3232,1.0391;-7.2572,.6197,-.6746;-7.076,-2.1681,.6172;-8.5232,-1.3529,.0273;-7.2652,-1.8585,-1.1178; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 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 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 22 23 24 24 24 25 25 25 22 21 26 26 8 11 12 13 14 16 18 19 24 9 10 27 10 28 29 30 31 15 17 20 32 18 33 34 19 35 36 21 23 17 22 37 38 39 40 41 21 26 23 42 25 43 44 45 46 47 1.3615 1.245 1.2563 1.2658 1.451 1.3967 1.3651 1.4635 1.4753 1.402 1.4638 1.4639 1.4676 1.5042 1.5097 1.0879 1.5068 1.0848 1.0846 1.0851 1.0852 1.4105 1.4096 1.3704 1.0823 1.5283 1.1035 1.0933 1.5248 1.0883 1.1025 1.4855 1.4074 1.3985 1.4198 1.0795 1.1077 1.0933 1.0954 1.1075 1.4595 1.5449 1.3699 1.0838 1.5287 1.1075 1.0961 1.094 1.0945 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 13 13 14 18 18 19 5 5 5 9 10 8 8 10 10 28 8 8 9 9 30 5 5 15 5 5 20 6 6 6 18 18 33 6 6 6 19 19 35 11 11 21 6 6 17 11 11 16 7 7 7 13 13 38 7 7 7 14 14 40 12 12 21 2 2 15 1 1 16 15 15 22 7 7 7 25 25 43 24 24 24 45 45 46 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 14 16 16 19 24 24 9 10 27 27 27 28 29 28 29 29 30 31 30 31 31 15 17 17 20 32 32 18 33 34 33 34 34 19 35 36 35 36 36 21 23 23 17 22 22 16 37 37 13 38 39 38 39 39 14 40 41 40 41 41 21 26 26 15 20 20 16 23 23 22 42 42 25 43 44 43 44 44 45 46 47 46 47 47 4 20 20 120.5833 119.9561 119.2074 111.111 117.6959 117.3152 109.1739 112.7671 111.3513 119.6461 119.7923 113.3878 117.1203 117.0079 117.014 118.1226 119.0694 117.2463 114.6064 117.0548 117.6092 117.1013 119.2555 114.9865 118.2486 121.203 120.5323 126.4091 115.8519 117.7388 110.2616 111.5562 108.9963 109.0818 108.8562 108.0232 110.3609 109.5135 109.9239 109.5139 109.2199 108.2746 123.1206 117.8571 119.0222 123.1871 120.3198 116.418 121.5881 119.088 119.3179 111.0867 111.3715 109.6146 109.0064 108.1414 107.4995 110.8527 108.9034 111.7484 108.7563 108.9476 107.5323 118.4999 115.6588 125.8413 119.3134 126.2565 114.4158 118.6787 118.5894 122.7254 120.8307 118.6329 120.5226 113.4929 111.2165 106.9904 109.7351 108.718 106.3741 112.4826 109.8388 110.5686 107.2997 108.1775 108.3314 126.7497 117.9827 115.2596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 19 19 19 24 24 24 18 18 18 24 24 24 18 18 18 19 19 19 5 5 27 27 5 5 27 27 28 28 29 29 5 5 17 17 5 5 15 15 5 5 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 11 11 23 23 11 11 21 21 6 6 22 22 6 6 17 17 12 12 26 26 12 12 21 21 1 1 16 16 7 7 7 43 43 43 44 44 44 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 22 22 22 22 21 21 21 21 26 26 26 26 23 23 23 23 25 25 25 25 25 25 25 25 25 9 10 27 9 10 27 15 17 15 17 20 32 20 32 18 33 34 18 33 34 19 35 36 19 35 36 17 22 17 22 13 38 39 13 38 39 14 40 41 14 40 41 25 43 44 25 43 44 28 29 28 29 30 31 30 31 30 31 30 31 21 23 21 23 16 37 16 37 21 26 21 26 7 38 39 7 38 39 7 38 39 7 40 41 7 40 41 7 40 41 2 20 2 20 22 42 22 42 11 37 11 37 1 23 1 23 2 15 2 15 3 4 3 4 15 42 15 42 45 46 47 45 46 47 45 46 47 -142.5784 -72.2834 72.5743 43.2479 113.5429 -101.5995 -177.1064 1.4444 -2.8894 175.6613 178.1344 -2.0421 3.8805 -176.2961 -55.656 65.711 -175.0911 165.0368 -73.5961 45.6017 55.8415 176.4738 -64.6896 -164.6815 -44.0491 74.7874 10.7097 -166.0235 -126.0879 57.1789 -58.9196 62.7968 -178.3709 176.7492 -61.5344 57.2979 58.907 178.52 -62.8319 -175.9345 -56.3215 62.3266 -70.0395 54.2727 170.0467 166.8333 -68.8544 46.9195 -140.9811 2.3809 2.5966 145.9586 -1.9794 141.3772 -145.6103 -2.2536 146.6516 0.4976 1.3556 -144.7984 0.3971 -179.55 -178.1638 1.8891 179.778 -1.1166 -1.7042 177.4013 -1.9846 178.0528 178.1949 -1.7677 57.6571 -65.4297 177.9848 -65.1708 171.7424 55.1569 177.1772 54.0904 -62.4951 -57.6033 -177.3044 65.7629 -178.2354 62.0635 -54.8692 63.3486 -56.3524 -173.2851 -179.9429 1.346 0.0036 -178.7075 -0.2331 178.4258 179.8176 -1.5236 -177.0128 3.8838 -0.1614 -179.2648 -0.2384 178.8201 -177.1859 1.8726 -179.2408 -0.6346 0.7176 179.3239 -167.5537 11.4869 12.4868 -168.4726 177.3607 -1.2728 -1.6985 179.668 66.511 -174.0531 -54.5474 -58.5998 60.8361 -179.6582 -174.562 -55.1261 64.3795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00180 0.00376 0.00442 0.00533 0.00582 0.00689 0.00779 0.00792 0.00923 0.00974 0.01307 0.01414 0.01586 0.01650 0.01684 0.01766 0.01838 0.01887 0.01912 0.02073 0.02146 0.02356 0.02418 0.02497 0.02605 0.02733 0.03008 0.03266 0.03490 0.03667 0.03696 0.04190 0.04395 0.04444 0.04497 0.04541 0.04560 0.04596 0.04741 0.04966 0.04971 0.05855 0.05913 0.06126 0.06328 0.07236 0.07613 0.07733 0.08205 0.08421 0.08643 0.08895 0.09211 0.09252 0.09463 0.10067 0.11687 0.11763 0.11907 0.12106 0.12203 0.12327 0.13573 0.14491 0.16080 0.16111 0.16404 0.17148 0.17690 0.18150 0.18397 0.18552 0.19217 0.19625 0.20098 0.20579 0.21119 0.21255 0.21737 0.22240 0.23186 0.23839 0.23894 0.24995 0.25339 0.26200 0.26446 0.27170 0.27460 0.28444 0.28671 0.28967 0.29440 0.29668 0.30070 0.30320 0.31641 0.31939 0.32198 0.32911 0.33316 0.33442 0.33793 0.33872 0.33901 0.34135 0.34398 0.34675 0.34801 0.34957 0.35217 0.35848 0.35894 0.36095 0.36279 0.36358 0.36608 0.36725 0.37084 0.37391 0.38153 0.38711 0.40601 0.40710 0.43350 0.44175 0.47224 0.48526 0.49730 0.51312 0.52464 0.56166 0.57217 0.74041 0.75197 Angle between quadratic step and forces= 69.81 degrees. 1 2 0.00001410 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 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 2.57288 2.35271 2.37397 2.39198 2.74206 2.63932 2.57962 2.76556 2.78790 2.64942 2.76614 2.76632 2.77337 2.84246 2.85299 2.05590 2.84752 2.04998 2.04968 2.05051 2.05082 2.66540 2.66383 2.58974 2.04530 2.88805 2.08535 2.06601 2.88148 2.05659 2.08349 2.80722 2.65965 2.64276 2.68310 2.03997 2.09319 2.06599 2.07002 2.09280 2.75806 2.91951 2.58874 2.04805 2.88889 2.09288 2.07124 2.06734 2.06829 2.06828 2.10458 2.09363 2.08056 1.93925 2.05418 2.04754 1.90544 1.96816 1.94345 2.08822 2.09077 1.97899 2.04414 2.04217 2.04228 2.06163 2.07815 2.04633 2.00026 2.04299 2.05267 2.04380 2.08140 2.00689 2.06383 2.11539 2.10369 2.20625 2.02200 2.05493 1.92443 1.94702 1.90234 1.90384 1.89990 1.88536 1.92616 1.91137 1.91853 1.91138 1.90625 1.88975 2.14886 2.05699 2.07733 2.15002 2.09998 2.03188 2.12211 2.07848 2.08249 1.93883 1.94380 1.91314 1.90252 1.88742 1.87622 1.93474 1.90072 1.95038 1.89816 1.90150 1.87679 2.06821 2.01863 2.19634 2.08241 2.20359 1.99693 2.07133 2.06978 2.14196 2.10889 2.07053 2.10352 1.98082 1.94109 1.86734 1.91524 1.89749 1.85658 1.96319 1.91705 1.92979 1.87273 1.88805 1.89074 2.21220 2.05919 2.01166 -2.48846 -1.26158 1.26666 0.75482 1.98170 -1.77325 -3.09109 0.02521 -0.05043 3.06587 3.10903 -0.03564 0.06773 -3.07695 -0.97138 1.14687 -3.05592 2.88044 -1.28450 0.79590 0.97462 3.08005 -1.12905 -2.87423 -0.76880 1.30529 0.18692 -2.89766 -2.20065 0.99796 -1.02834 1.09601 -3.11316 3.08486 -1.07398 1.00004 1.02812 3.11576 -1.09662 -3.07064 -0.98300 1.08780 -1.22242 0.94724 2.96788 2.91179 -1.20174 0.81890 -2.46058 0.04156 0.04532 2.54746 -0.03455 2.46750 -2.54138 -0.03933 2.55955 0.00868 0.02366 -2.52721 0.00693 -3.13374 -3.10954 0.03297 3.13772 -0.01949 -0.02974 3.09624 -0.03464 3.10761 3.11009 -0.03085 1.00631 -1.14196 3.10642 -1.13745 2.99747 0.96267 3.09232 0.94405 -1.09075 -1.00537 -3.09455 1.14778 -3.11080 1.08321 -0.95765 1.10564 -0.98354 -3.02440 -3.14060 0.02349 0.00006 -3.11903 -0.00407 3.11412 3.13841 -0.02659 -3.08946 0.06778 -0.00282 -3.12876 -0.00416 3.12100 -3.09248 0.03268 -3.12834 -0.01108 0.01253 3.12979 -2.92436 0.20049 0.21794 -2.94040 3.09553 -0.02221 -0.02965 3.13580 1.16084 -3.03780 -0.95203 -1.02276 1.06179 -3.13563 -3.04668 -0.96213 1.12363 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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2.64276 2.68310 2.03997 2.09319 2.06599 2.07002 2.09280 2.75806 2.91951 2.58874 2.04805 2.88889 2.09288 2.07124 2.06734 2.06829 2.06828 2.10458 2.09363 2.08056 1.93925 2.05418 2.04753 1.90544 1.96816 1.94345 2.08822 2.09077 1.97899 2.04414 2.04217 2.04228 2.06163 2.07815 2.04634 2.00026 2.04299 2.05267 2.04380 2.08140 2.00689 2.06383 2.11539 2.10369 2.20625 2.02200 2.05493 1.92443 1.94702 1.90234 1.90384 1.89990 1.88536 1.92616 1.91137 1.91853 1.91138 1.90625 1.88975 2.14886 2.05699 2.07733 2.15002 2.09997 2.03188 2.12211 2.07848 2.08249 1.93883 1.94380 1.91314 1.90252 1.88742 1.87622 1.93474 1.90072 1.95038 1.89815 1.90150 1.87679 2.06821 2.01863 2.19634 2.08241 2.20359 1.99693 2.07133 2.06978 2.14196 2.10889 2.07054 2.10352 1.98082 1.94110 1.86734 1.91524 1.89749 1.85658 1.96319 1.91705 1.92979 1.87273 1.88805 1.89074 2.21220 2.05919 2.01166 -2.48847 -1.26159 1.26665 0.75481 1.98169 -1.77325 -3.09109 0.02521 -0.05043 3.06587 3.10903 -0.03565 0.06773 -3.07695 -0.97138 1.14687 -3.05592 2.88045 -1.28448 0.79592 0.97462 3.08005 -1.12905 -2.87425 -0.76882 1.30527 0.18691 -2.89766 -2.20064 0.99797 -1.02834 1.09601 -3.11316 3.08485 -1.07398 1.00003 1.02812 3.11576 -1.09662 -3.07063 -0.98299 1.08781 -1.22242 0.94724 2.96788 2.91180 -1.20173 0.81891 -2.46058 0.04156 0.04532 2.54746 -0.03455 2.46750 -2.54138 -0.03933 2.55955 0.00868 0.02366 -2.52721 0.00693 -3.13374 -3.10954 0.03297 3.13772 -0.01949 -0.02974 3.09624 -0.03464 3.10760 3.11009 -0.03085 1.00631 -1.14196 3.10642 -1.13744 2.99747 0.96267 3.09233 0.94406 -1.09074 -1.00537 -3.09455 1.14778 -3.11079 1.08321 -0.95764 1.10564 -0.98354 -3.02440 -3.14060 0.02349 0.00006 -3.11904 -0.00407 3.11412 3.13841 -0.02659 -3.08946 0.06778 -0.00282 -3.12877 -0.00416 3.12100 -3.09248 0.03268 -3.12834 -0.01107 0.01253 3.12980 -2.92437 0.20048 0.21793 -2.94041 3.09553 -0.02221 -0.02965 3.13580 1.16084 -3.03780 -0.95203 -1.02276 1.06179 -3.13563 -3.04668 -0.96213 1.12364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000061 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.827543e-11 6-31G(d,p) (6D, 7F) 47 47 47 1.00e+00 60 F 0.000000 4.963290 0.000000 7.748423 2.916693 0.000000 8.466914 4.331461 2.254594 0.000000 5.526300 4.126039 4.818192 4.044585 0.000000 2.781040 6.410495 8.702226 8.716296 4.907701 0.000000 5.060396 9.258504 11.544375 11.394805 7.451107 2.882089 0.000000 6.407070 5.575654 6.023385 4.826668 1.451035 5.152412 7.311507 0.000000 7.709501 6.460673 6.342681 4.839705 2.554843 6.413672 8.438632 1.504166 0.000000 6.776063 6.501874 6.997998 5.867704 2.561585 5.192479 7.098422 1.509736 1.506845 0.000000 4.130098 3.653936 5.195198 4.972106 1.396668 3.750665 6.475584 2.473545 3.754226 3.268324 0.000000 6.288639 3.605166 3.588025 2.690562 1.365074 6.111732 8.746190 2.438661 3.021706 3.558625 2.382184 0.000000 4.221924 7.422789 9.424746 9.131091 5.120128 1.463474 2.467394 4.954040 6.044410 4.686952 4.261498 6.447235 0.000000 2.901589 7.070855 9.531312 9.635921 5.985755 1.475295 2.461116 6.262651 7.616099 6.474866 4.792209 7.123867 2.423536 0.000000 3.646772 2.359608 4.456572 4.838353 2.409329 4.259986 7.115845 3.749472 4.910339 4.575593 1.410471 2.731525 5.128086 5.111271 0.000000 2.392704 5.048224 7.302426 7.381077 3.728948 1.402014 4.264271 4.263969 5.589759 4.556204 2.451138 4.832531 2.452483 2.457731 2.859053 0.000000 3.639946 4.808265 6.594087 6.329791 2.444936 2.463309 5.089519 2.865731 4.210414 3.272677 1.409636 3.679643 2.859716 3.603669 2.448809 1.398488 0.000000 4.964448 8.757944 10.871976 10.639356 6.627457 2.454901 1.463780 6.405412 7.393215 5.971600 5.751294 7.953829 1.528291 2.845060 6.527680 3.745411 4.359989 0.000000 3.921210 8.463632 10.960160 11.066532 7.305053 2.463112 1.463871 7.447424 8.704976 7.436048 6.147160 8.501108 2.851590 1.524811 6.512520 3.748132 4.871824 2.386024 0.000000 6.097461 2.414420 2.405474 2.378652 2.441772 6.526935 9.309958 3.741165 4.356144 4.796147 2.863459 1.370431 7.122892 7.437461 2.475744 5.149195 4.272375 8.604791 8.860501 0.000000 4.839997 1.245002 3.000254 3.742470 2.883250 5.744191 8.598496 4.332218 5.236445 5.290196 2.546749 2.432487 6.589596 6.547324 1.485518 4.343801 3.830851 8.001838 7.965075 1.459501 0.000000 1.361510 4.151359 6.746305 7.246103 4.165976 2.447736 5.201933 5.073723 6.384200 5.529841 2.769483 4.964552 3.754707 3.048794 2.415314 1.419834 2.395531 4.856564 4.341043 4.890871 3.759940 0.000000 2.348487 2.781654 5.436451 6.140746 3.684037 3.715958 6.531517 4.886831 6.123476 5.552094 2.413599 4.138532 4.889425 4.351481 1.407427 2.448589 2.784705 6.113906 5.697490 3.772665 2.493246 1.369903 0.000000 6.214407 10.631844 12.962832 12.835115 8.869364 4.266060 1.467607 8.675984 9.727704 8.343135 7.904159 10.175177 3.792402 3.773728 8.524390 5.665742 6.515409 2.441149 2.420987 10.742589 10.008147 6.522736 7.876559 0.000000 7.528450 11.670676 13.819875 13.470673 9.447882 5.268626 2.505921 9.025118 9.941684 8.566329 8.653889 10.795605 4.426598 4.949348 9.454185 6.627486 7.244288 3.079514 3.789336 11.515251 10.934144 7.662110 8.975660 1.528735 0.000000 7.503441 3.110395 1.256252 1.265781 3.784809 8.070860 10.851071 4.882445 5.167175 5.915996 4.397455 2.469512 8.652321 8.957134 3.956720 6.689885 5.804440 10.137864 10.392578 1.544939 2.675367 6.359254 5.155538 12.285937 13.042737 0.000000 6.581417 6.064817 6.605214 5.328002 2.131290 5.137848 7.066531 1.087938 2.222184 2.225910 2.906885 3.073699 4.876572 6.063644 4.185753 4.375710 3.046930 6.313118 7.254761 4.320223 4.848301 5.286053 5.219861 8.436499 8.715509 5.444504 0.000000 8.594145 7.357814 7.050722 5.308780 3.433284 7.127286 8.932978 2.218469 1.084805 2.244063 4.650369 3.811668 6.630538 8.254218 5.836413 6.396029 5.012288 7.929542 9.308822 5.161763 6.132505 7.270643 7.052456 10.188890 10.267242 5.830221 2.493227 0.000000 7.979251 6.172737 5.725160 4.241789 2.750452 6.984980 9.187836 2.230918 1.084643 2.223405 4.000532 2.804481 6.743919 8.241159 4.938485 6.043350 4.703263 8.098461 9.361850 3.998360 5.011278 6.655374 6.217445 10.482459 10.772569 4.602110 3.113647 1.825678 0.000000 6.402861 6.221968 6.857981 6.006412 2.740201 5.014316 7.055585 2.224171 2.222099 1.085081 3.193455 3.686216 4.609022 6.408050 4.349739 4.355510 3.218043 5.832325 7.315246 4.740937 5.081817 5.215178 5.230420 8.264645 8.591116 5.894081 3.107390 3.123167 2.497841 0.000000 7.135023 7.422205 8.038399 6.851161 3.446089 5.170172 6.665377 2.230627 2.246487 1.085247 3.982000 4.535257 4.383732 6.390639 5.357398 4.807581 3.636299 5.530589 7.202234 5.790318 6.213620 5.965982 6.199502 7.829431 7.884132 6.938400 2.507028 2.564298 3.120654 1.830299 0.000000 7.344943 4.502342 3.816971 2.267006 2.079265 6.981724 9.500367 2.577480 2.675113 3.647162 3.338844 1.082329 7.163109 8.011860 3.812764 5.766874 4.519621 8.663788 9.365057 2.104817 3.409837 6.008500 5.219150 10.917673 11.428653 2.580288 3.169598 3.266922 2.323853 3.934791 4.599252 0.000000 4.843344 7.660562 9.502662 9.003217 5.006504 2.132188 2.755407 4.646326 5.773639 4.524032 4.321388 6.347769 1.103517 2.747149 5.330813 2.868437 2.953480 2.157803 3.302099 7.139320 6.747619 4.239175 5.264497 4.093884 4.492166 8.638784 4.342911 6.214160 6.598815 4.704228 4.095218 6.971747 0.000000 4.571008 7.244414 9.051593 8.690708 4.680432 2.092521 3.399725 4.438600 5.355084 3.913818 3.969508 6.008115 1.093284 3.365058 4.943391 2.630531 2.679407 2.147316 3.819744 6.756171 6.341918 3.928585 4.894202 4.581053 5.082508 8.253522 4.558210 5.996419 5.990822 3.699705 3.639999 6.669975 1.777522 0.000000 2.169550 6.601809 9.231783 9.571117 6.190823 2.105588 3.396201 6.695621 8.093637 7.042589 4.892031 7.193434 3.362943 1.088300 4.903886 2.632178 3.922720 3.818170 2.148971 7.305677 6.256321 2.671201 3.916230 4.562631 5.859932 8.784462 6.554049 8.797462 8.625389 6.912573 7.099452 8.153124 3.742518 4.178547 0.000000 3.656580 7.291542 9.610028 9.541301 5.932921 2.121475 2.734982 6.091805 7.488748 6.450343 4.867860 7.068800 2.717308 1.102538 5.305179 2.858394 3.708194 3.271627 2.155805 7.466441 6.696847 3.574482 4.726506 4.066154 5.031623 8.957746 5.708007 8.014369 8.204811 6.567162 6.299562 7.887325 2.578310 3.721892 1.775525 0.000000 4.527127 5.759406 7.272305 6.703636 2.669947 2.705416 4.869657 2.496182 3.763796 2.661432 2.152203 4.025241 2.519746 3.860991 3.418109 2.144655 1.079507 4.027575 4.964283 4.884676 4.694988 3.382848 3.863892 6.262708 6.779406 6.359897 2.523902 4.432297 4.452387 2.826869 2.762264 4.669930 2.360590 2.229036 4.430171 3.819496 0.000000 4.846140 8.793938 10.977849 10.902366 6.957286 2.743360 2.133375 6.856297 7.775827 6.312537 6.015194 8.239781 2.159915 3.270687 6.664077 3.964955 4.699244 1.107669 2.680653 8.800212 8.115772 4.889815 6.146501 2.737828 3.536849 10.324734 6.922295 8.406831 8.370025 5.984206 5.968493 8.994586 3.067196 2.434021 4.051717 3.968506 4.515630 0.000000 6.004182 9.525104 11.461707 11.045114 7.001791 3.385008 2.100555 6.558590 7.395699 5.960862 6.303510 8.357636 2.138085 3.829617 7.232938 4.561780 4.924768 1.093277 3.341015 9.141656 8.681188 5.780784 6.973564 2.672056 2.719898 10.648994 6.427470 7.820735 8.161111 5.899790 5.346678 8.963509 2.428868 2.468692 4.850677 4.069320 4.375557 1.774956 0.000000 4.464551 9.058614 11.617896 11.765114 8.102727 3.401269 2.093285 8.267510 9.577448 8.363577 6.934223 9.260110 3.837014 2.144553 7.218577 4.573524 5.709280 3.337351 1.095407 9.568589 8.631887 5.022373 6.337178 2.628369 3.979224 11.079587 7.983081 10.140713 10.261992 8.306363 8.115594 10.129622 4.102429 4.855427 2.480178 2.445522 5.825335 3.683562 4.171209 0.000000 3.708094 8.483833 11.067006 11.337472 7.634370 2.751314 2.137940 7.882475 9.088299 7.774019 6.411192 8.792511 3.279195 2.155958 6.646520 3.966672 5.198895 2.686412 1.107462 9.060341 8.075515 4.349983 5.709383 2.724257 4.202320 10.584765 7.829681 9.777468 9.652706 7.500266 7.612316 9.702088 3.996065 4.049696 2.442548 3.065558 5.405532 2.504023 3.691685 1.776873 0.000000 2.585264 2.440917 5.324842 6.405031 4.553353 4.582440 7.304523 5.846831 7.027518 6.544662 3.393825 4.768326 5.848035 5.044357 2.148795 3.428341 3.868449 6.977494 6.327450 4.108833 2.670373 2.135251 1.083784 8.592104 9.780196 5.294780 6.201880 7.970191 7.019819 6.175113 7.240455 5.840394 6.268829 5.885488 4.417588 5.468020 4.947671 6.929841 7.891161 6.877214 6.238794 0.000000 6.222777 10.764329 13.147946 13.137367 9.189224 4.509875 2.134683 9.068460 10.067399 8.630786 8.177008 10.477373 4.125935 4.180755 8.721253 5.894492 6.818452 2.681206 2.770530 10.987736 10.194963 6.643758 8.001216 1.107506 2.169566 12.530310 8.952401 10.602972 10.745227 8.416319 8.170852 11.253601 4.667497 4.755612 4.850846 4.711386 6.642634 2.507778 2.976096 3.107458 2.613563 8.659017 0.000000 6.407501 10.978379 13.411972 13.363000 9.472764 4.769952 2.072509 9.356584 10.493928 9.157555 8.445952 10.744199 4.537554 3.950769 8.962991 6.138539 7.087739 3.354178 2.528188 11.238323 10.431054 6.858601 8.215826 1.096053 2.147973 12.776479 9.053064 10.951260 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11.710526 13.781139 13.317193 9.335925 5.410533 2.739191 8.839205 9.783345 8.489916 8.613142 10.677066 4.535047 4.995610 9.471144 6.704836 7.218316 3.440593 4.026399 11.445540 10.932518 7.798770 9.072463 2.170394 1.094487 12.953527 8.405834 10.020347 10.680053 8.650728 7.762722 11.262962 4.334392 5.270874 5.945809 4.834981 6.685781 4.156252 3.038830 4.097095 4.679367 9.912001 3.082953 2.517524 1.772506 1.774635 0.000000 0.4405744 0.0929214 0.0782116 1 -1226.57577030 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 3.77D+02 8.29D+00. AX will form 3 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 7.62D+01 1.19D+00. 142 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 5.36D-01 5.62D-02. 141 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 1.81D-03 4.25D-03. 141 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 3.49D-06 1.30D-04. 100 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 4.57D-09 4.67D-06. 35 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 5.22D-12 1.51D-07. 7 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 5.68D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 854 with 144 vectors. Isotropic polarizability for W= 0.000000 318.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT72887S 2021-10-16T16:04:09.000 -14.35133 -14.32470 -10.26764 -10.24498 -10.23986 -10.23975 -10.23937 -10.23743 -10.22368 -10.21511 -10.21276 -10.20720 -10.20641 -10.20556 -10.19846 -10.19669 -10.19349 -10.19275 -10.19062 -10.17304 -10.16567 -1.21635 -0.99526 -0.98402 -0.97766 -0.95676 -0.91435 -0.89066 -0.86733 -0.84512 -0.77957 -0.76752 -0.76649 -0.74630 -0.73827 -0.68411 -0.65684 -0.64291 -0.63534 -0.62653 -0.60735 -0.59807 -0.57652 -0.56412 -0.54721 -0.53732 -0.53377 -0.50754 -0.49564 -0.48797 -0.47835 -0.47070 -0.46611 -0.46101 -0.45525 -0.44625 -0.44459 -0.43998 -0.43447 -0.42535 -0.41810 -0.41100 -0.40767 -0.39948 -0.39421 -0.38330 -0.37698 -0.37388 -0.36973 -0.36763 -0.36668 -0.35587 -0.35504 -0.35367 -0.34945 -0.34636 -0.33705 -0.33072 -0.32502 -0.31045 -0.30239 -0.27707 -0.25315 -0.23159 -0.21847 -0.21049 -0.20782 -0.20202 -0.19834 -0.18642 -0.03455 -0.00963 0.02050 0.07413 0.08761 0.09190 0.10412 0.10538 0.11499 0.11743 0.12304 0.12511 0.13916 0.14400 0.14984 0.15168 0.15798 0.16127 0.16277 0.16913 0.17371 0.17728 0.18237 0.18406 0.19002 0.19360 0.19772 0.20958 0.21618 0.22157 0.22755 0.23056 0.23426 0.24182 0.24514 0.25115 0.25393 0.25466 0.27086 0.28175 0.28456 0.29369 0.29736 0.30593 0.31169 0.32663 0.35641 0.36917 0.38045 0.39311 0.41031 0.44592 0.45164 0.47333 0.48366 0.48868 0.49707 0.50191 0.51115 0.51575 0.52227 0.53029 0.53476 0.54102 0.54754 0.54804 0.55276 0.56406 0.56487 0.57119 0.57453 0.57957 0.58624 0.58783 0.60135 0.60522 0.61193 0.62430 0.62866 0.63352 0.63604 0.63981 0.64772 0.64993 0.65945 0.66617 0.67141 0.67557 0.69567 0.69751 0.71350 0.71677 0.72316 0.72929 0.74219 0.74238 0.75543 0.75727 0.77323 0.78636 0.79179 0.79783 0.80059 0.80400 0.80816 0.82745 0.83151 0.84036 0.84200 0.84596 0.85161 0.86025 0.86679 0.87077 0.87440 0.88055 0.88554 0.88663 0.89949 0.90369 0.91385 0.92033 0.92254 0.92739 0.92924 0.93809 0.94204 0.94801 0.94983 0.96187 0.96861 0.97288 0.98749 0.99249 1.00003 1.01826 1.02499 1.03527 1.03643 1.05072 1.05798 1.07949 1.09155 1.09919 1.12100 1.12588 1.13385 1.14446 1.17008 1.18331 1.19278 1.20857 1.21429 1.22244 1.23913 1.24306 1.25709 1.26680 1.27582 1.28308 1.29374 1.29650 1.31277 1.31466 1.33001 1.33840 1.35755 1.36915 1.38426 1.38705 1.39710 1.40714 1.41363 1.42868 1.43845 1.44198 1.46379 1.48155 1.49739 1.50758 1.51803 1.53027 1.53659 1.54550 1.56226 1.59219 1.59538 1.60406 1.61926 1.64097 1.65495 1.66093 1.67825 1.69330 1.69614 1.71462 1.72291 1.72756 1.73613 1.73732 1.74838 1.75022 1.76503 1.76836 1.78194 1.80072 1.80427 1.81253 1.82646 1.83152 1.83757 1.84458 1.84868 1.85664 1.86594 1.86980 1.87595 1.87956 1.89462 1.89576 1.90204 1.90624 1.91331 1.92672 1.93705 1.94365 1.94414 1.95014 1.95355 1.96394 1.97241 1.97474 1.97896 1.99446 2.00628 2.02328 2.02965 2.04634 2.05095 2.05187 2.05734 2.06456 2.06816 2.07326 2.08181 2.08751 2.09409 2.10131 2.10264 2.11521 2.12092 2.12802 2.13554 2.13854 2.14605 2.16338 2.17313 2.19188 2.20354 2.20818 2.21596 2.23126 2.23262 2.23958 2.24797 2.26002 2.26780 2.27559 2.28302 2.28831 2.30960 2.31436 2.31967 2.32905 2.33436 2.34729 2.35052 2.38408 2.39225 2.39745 2.40893 2.41255 2.42304 2.44355 2.45107 2.45923 2.46757 2.46913 2.47184 2.49074 2.50413 2.51734 2.52729 2.52778 2.54451 2.54983 2.56461 2.57934 2.58664 2.60200 2.61182 2.61538 2.61956 2.63794 2.65522 2.65741 2.67193 2.67613 2.69067 2.69344 2.70188 2.71075 2.71706 2.72402 2.73428 2.73900 2.75226 2.76451 2.77813 2.77942 2.78561 2.79021 2.80424 2.82106 2.83240 2.83544 2.84297 2.85363 2.86281 2.86804 2.88474 2.88874 2.90323 2.91261 2.91864 2.92572 2.94322 2.95778 2.96709 2.97793 2.99492 3.00187 3.01911 3.04431 3.06440 3.08146 3.11528 3.13393 3.14295 3.20293 3.20589 3.22121 3.24672 3.25038 3.26977 3.29948 3.30222 3.32482 3.33687 3.34919 3.38112 3.38771 3.39587 3.46221 3.46833 3.47539 3.47922 3.48207 3.50757 3.52596 3.56100 3.58021 3.62448 3.70768 3.91052 4.00908 4.07329 4.12698 4.13436 4.15769 4.17337 4.22229 4.27563 4.38177 4.39049 4.39991 4.40655 4.43753 4.46051 4.48862 4.51150 4.56194 4.61068 4.62727 4.64506 4.69261 4.72017 4.75127 4.90259 5.66911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 H -0.308355 -0.600849 -0.651914 -0.670893 -0.552733 -0.532460 -0.445260 0.031557 -0.248573 -0.222816 0.292840 0.098132 -0.041323 -0.062138 0.002551 0.256774 -0.176151 -0.039003 -0.031085 -0.097713 0.341621 0.323536 -0.201931 -0.018036 -0.333995 0.472261 0.145263 0.136910 0.139888 0.138833 0.134718 0.131490 0.102604 0.123152 0.127665 0.100025 0.123960 0.082077 0.112670 0.109896 0.081983 0.109962 0.078164 0.102360 0.113554 0.109610 0.111171 -1.00000 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 -0.308355 -0.600849 -0.651914 -0.670893 -0.552733 -0.532460 -0.445260 0.176820 0.028226 0.050735 0.292840 0.229622 0.184432 0.165553 0.002551 0.256774 -0.052191 0.155745 0.160793 -0.097713 0.341621 0.323536 -0.091969 0.162487 0.000340 0.472261 -1.00001 437.691 10.880 339.957 -2.456 7.005 177.846 455.897 18.658 422.290 -3.779 17.993 212.462 -0.0023 -0.0009 -0.0007 5.2455 8.5606 9.4532 28.1730 44.0650 45.8131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8405 44.0163 45.7858 50.9609 68.5801 76.8692 85.6601 93.4587 119.7815 138.4754 153.2101 175.9196 182.2499 188.5147 225.3511 240.2060 262.6013 278.3396 294.2331 297.3425 311.1460 329.5455 346.2867 362.7052 381.2444 392.4841 407.2953 429.2908 450.8124 465.7752 474.0856 498.2812 500.4143 539.6093 548.7729 572.2180 624.5552 648.6488 665.6082 692.8646 718.1792 739.2221 745.9557 764.4721 781.7077 791.2945 797.2637 812.2048 816.3400 841.6248 848.0576 852.4534 872.6704 904.8753 919.3401 935.5218 963.3820 965.6122 973.8240 985.6626 1035.7143 1040.9518 1057.3700 1069.0001 1080.6796 1092.5574 1094.4475 1102.5508 1113.9838 1134.8324 1144.3321 1147.5886 1166.6024 1174.4113 1186.4982 1200.9590 1213.6266 1228.1565 1232.3517 1244.0759 1264.8484 1274.9986 1294.1994 1313.5784 1320.8146 1342.4569 1344.4506 1362.2457 1365.7669 1377.0288 1388.7837 1391.1886 1403.6231 1408.4584 1411.7385 1421.7776 1426.3572 1441.6421 1472.2398 1491.1310 1493.7166 1496.2755 1498.6442 1500.8906 1503.9891 1509.4010 1510.7645 1525.0423 1531.3400 1577.2046 1634.8217 1647.0884 1673.4022 1705.8036 2921.1448 2921.2951 2930.1447 2967.3261 2979.7532 3048.9324 3061.9682 3077.2670 3100.0764 3102.8080 3120.2670 3123.6625 3147.7606 3150.9958 3157.6066 3167.2518 3227.5613 3235.8677 3243.1115 3248.0158 3265.6743 5.2532 5.0318 3.8531 5.4804 3.7014 7.3899 2.6650 5.0885 2.5756 4.4232 3.5281 3.5544 5.9563 5.8583 3.4411 2.4054 2.5801 2.3953 3.7266 5.5408 3.2510 7.8890 4.2019 3.6682 4.2927 3.8663 3.5730 6.5519 2.8315 4.0454 4.0970 3.4157 3.1089 4.3524 4.1335 4.1076 5.1175 3.6537 6.8527 5.4268 3.8200 4.4929 7.3639 3.7014 2.6652 1.7397 2.3227 8.0007 1.2651 1.3459 2.5008 2.0123 1.5368 3.6452 1.3665 3.1871 2.4808 2.1723 2.6765 1.5335 2.6429 2.2821 2.2736 1.3903 1.8070 1.3485 2.0327 2.4009 1.9820 1.3698 1.5806 2.4490 2.7652 2.9500 2.1858 1.3488 2.8472 1.7031 1.4143 2.5945 1.7016 1.6628 1.3418 3.2876 1.3730 2.0235 1.6567 2.6316 3.2676 1.3433 2.4230 1.4980 1.6749 1.7172 3.1285 1.3530 1.5732 1.5193 1.0938 1.2503 1.4386 1.2964 1.3655 1.0792 1.2192 1.3898 1.1271 1.1101 3.1253 8.5570 7.0765 10.5282 8.4332 11.7922 1.0726 1.0733 1.0719 1.0711 1.0737 1.0358 1.0881 1.0889 1.0912 1.0888 1.1016 1.1026 1.0818 1.0565 1.0608 1.0893 1.0906 1.1197 1.0940 1.1131 1.0891 0.0024 0.0057 0.0048 0.0084 0.0103 0.0257 0.0115 0.0262 0.0218 0.0500 0.0488 0.0648 0.1166 0.1227 0.1030 0.0818 0.1048 0.1093 0.1901 0.2886 0.1854 0.5048 0.2969 0.2843 0.3676 0.3509 0.3492 0.7114 0.3390 0.5171 0.5425 0.4997 0.4587 0.7467 0.7334 0.7924 1.1761 0.9057 1.7887 1.5349 1.1609 1.4465 2.4143 1.2745 0.9596 0.6418 0.8699 3.1096 0.4967 0.5617 1.0597 0.8615 0.6896 1.7585 0.6805 1.6434 1.3566 1.1934 1.4955 0.8778 1.6703 1.4570 1.4976 0.9361 1.2434 0.9484 1.4346 1.7196 1.4492 1.0394 1.2195 1.9003 2.2173 2.3972 1.8130 1.1462 2.4708 1.5135 1.2655 2.3659 1.6039 1.5926 1.3242 3.3422 1.4113 2.1486 1.7643 2.8773 3.5911 1.5008 2.7534 1.7082 1.9441 2.0071 3.6736 1.6114 1.8858 1.8605 1.3968 1.6380 1.8912 1.7101 1.8069 1.4324 1.6248 1.8656 1.5157 1.5211 4.3180 12.5414 11.1431 16.8281 13.9137 20.2163 5.3925 5.3965 5.4225 5.5567 5.6168 5.6731 6.0107 6.0751 6.1786 6.1761 6.3190 6.3389 6.3153 6.1806 6.2314 6.4382 6.6937 6.9080 6.7791 6.9186 6.8434 6.1605 2.2209 0.5994 1.2058 0.3493 0.6285 0.4971 5.1209 1.4834 1.2448 4.6516 5.5175 1.8098 5.7243 7.0613 4.8490 4.5125 0.8579 4.5116 8.6862 5.0002 1.4638 4.6445 33.2289 4.8539 3.5193 1.9915 2.4237 2.0618 2.1666 9.5724 2.9443 3.5838 3.0874 14.1597 1.3001 48.2386 0.7029 5.1772 26.1705 14.2182 85.8184 9.4465 22.3019 8.7095 35.1594 42.6311 34.2310 11.8490 19.1427 39.5608 28.4104 4.4121 13.1104 25.1090 41.3785 93.0125 5.1949 10.6691 7.9450 67.8827 24.0741 9.6950 14.1919 10.6394 3.2558 1.7077 7.6937 16.2294 1.8913 12.9374 58.7774 41.6267 67.2413 46.3347 0.0352 3.7861 21.5617 21.4538 28.8478 205.5877 478.5407 80.7638 176.3508 155.7743 188.2039 25.0882 262.9538 361.7548 22.3756 107.0230 4.8211 127.7164 41.8922 46.8385 59.4486 15.4522 7.8516 6.3952 46.6520 117.4558 15.0721 5.0767 17.4101 146.0153 20.0446 53.2689 5.7996 439.4293 63.5609 14.7140 421.9082 94.1362 1259.1969 34.9674 44.9701 302.0229 89.9297 132.6607 27.3811 29.3530 74.8540 45.7841 34.9962 54.6493 59.5139 26.2588 16.1754 10.7642 12.3901 8.3749 0.6030 9.8852 14.4590 2.2519 -0.02 -0.02 -0.14 -0.01 0.00 0.09 -0.00 0.02 0.15 0.03 0.02 0.14 0.02 0.00 -0.04 0.00 -0.03 -0.11 -0.02 0.01 0.06 0.03 0.00 -0.10 0.01 -0.02 -0.11 -0.01 -0.04 -0.14 0.01 -0.00 -0.06 0.02 0.01 0.02 0.00 -0.02 -0.06 -0.03 -0.04 -0.09 -0.00 -0.00 -0.03 0.00 -0.02 -0.11 0.01 -0.01 -0.10 0.03 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.07 -0.00 0.00 0.05 -0.01 -0.01 -0.11 -0.01 -0.01 -0.06 -0.00 0.06 0.17 -0.05 0.07 0.30 0.01 0.02 0.13 0.07 0.03 -0.12 0.03 0.00 -0.13 -0.02 -0.03 -0.07 -0.05 -0.07 -0.12 -0.00 -0.03 -0.19 0.03 0.01 0.04 -0.05 -0.03 -0.06 0.04 -0.02 -0.09 -0.02 -0.05 -0.13 -0.09 -0.07 -0.08 0.02 -0.01 -0.11 0.09 0.02 0.02 0.02 0.01 0.05 -0.04 -0.02 0.01 0.06 0.02 -0.02 -0.02 -0.00 -0.05 0.09 0.12 0.16 -0.04 0.03 0.17 -0.02 0.10 0.32 -0.04 0.11 0.36 -0.13 -0.00 0.31 0.04 0.09 -0.07 0.04 -0.00 -0.06 0.01 -0.04 -0.02 -0.01 -0.10 0.19 -0.04 0.02 -0.01 0.00 0.08 0.08 0.04 -0.06 0.04 -0.07 0.04 -0.08 -0.11 -0.02 -0.14 -0.10 -0.01 -0.13 -0.01 0.04 -0.01 -0.03 -0.01 0.02 0.04 0.07 0.14 -0.02 0.03 0.05 0.01 0.03 -0.03 0.00 0.08 0.02 -0.01 0.07 0.02 0.03 0.03 0.11 -0.03 -0.04 0.02 -0.01 -0.02 0.02 0.02 0.00 -0.03 0.02 0.07 -0.04 0.03 0.05 -0.06 0.02 -0.15 -0.04 0.13 -0.20 -0.05 -0.00 -0.06 0.07 -0.07 0.11 -0.10 -0.13 0.01 -0.19 -0.11 -0.08 -0.12 -0.09 -0.06 -0.09 -0.12 0.03 -0.17 -0.04 -0.02 0.05 0.07 0.03 0.17 0.05 0.13 0.17 -0.06 0.04 0.04 0.02 0.02 0.06 -0.03 0.07 0.05 -0.01 0.08 0.08 0.08 0.02 0.15 -0.04 -0.08 -0.01 -0.09 -0.02 0.00 0.04 0.05 -0.09 -0.07 -0.14 -0.06 0.01 -0.20 -0.08 0.14 -0.16 -0.02 0.11 -0.28 -0.11 0.22 -0.21 -0.03 0.01 -0.01 0.05 -0.01 0.01 -0.08 0.01 0.05 -0.15 0.02 -0.06 0.23 0.01 0.00 -0.01 0.00 -0.03 -0.04 -0.02 0.03 0.03 0.02 -0.01 0.01 -0.01 0.02 0.07 -0.02 0.03 0.01 0.01 -0.00 -0.04 0.01 -0.00 0.02 0.01 -0.04 -0.16 -0.04 0.08 0.08 0.00 -0.00 -0.04 -0.00 -0.01 -0.04 0.01 -0.00 -0.06 0.03 -0.09 -0.09 -0.02 0.04 0.16 0.01 0.00 0.00 0.00 0.01 -0.05 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.11 -0.02 0.02 -0.09 0.01 -0.01 0.03 0.05 -0.04 0.00 0.02 0.00 0.11 -0.03 0.04 0.10 -0.06 0.06 -0.01 -0.02 0.02 -0.00 0.02 -0.00 0.08 -0.02 0.05 -0.22 0.04 -0.13 -0.22 -0.04 0.08 0.16 -0.10 0.17 0.03 0.01 -0.00 -0.09 0.07 -0.21 -0.03 0.03 -0.10 -0.20 -0.06 0.14 0.26 0.04 -0.06 0.24 -0.01 -0.01 -0.00 0.05 -0.17 0.18 -0.03 0.11 0.24 0.03 -0.11 -0.24 -0.01 0.00 0.01 -0.09 0.19 -0.17 0.03 0.05 -0.08 0.05 -0.03 0.06 0.00 -0.12 0.28 -0.02 0.04 -0.23 -0.02 0.01 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.05 -0.04 0.01 0.04 -0.07 0.04 0.13 -0.07 0.10 0.08 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