Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (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 345.26360319999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;2;6;7;8;3;4;5;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9959,-2.3726,-.2056;-1.8605,2.6251,.2002;3.1442,2.5202,.3724;5.5427,1.7237,-.304;6.0605,-.3229,.5759;-2.698,.054,-.0735;-5.5366,-.2333,-.2144;2.0335,-1.3683,-.1529;-3.371,.0411,-1.3759;-3.5346,.4391,1.0702;-4.6834,-.7428,-1.2948;-4.8408,-.3585,1.0723;-1.326,.3204,-.0037;-.3653,-.7026,-.0833;1.0118,-.3945,-.045;1.3713,.966,.1244;1.6719,-2.7414,-.5235;-.9419,1.6501,.1403;.4983,-3.2627,.2821;.4057,1.9765,.2127;-6.8086,-.9539,-.1819;3.359,-.9772,-.0746;2.8044,1.3541,.2148;3.8073,.2695,.1042;5.2524,.491,.1638;-5.7357,.7419,-.3862;-3.626,1.0795,-1.5879;-2.7079,-.5051,-2.0467;-2.9754,.1468,1.959;-3.7943,1.4854,.9093;-4.431,-1.7651,-1.0135;-5.2307,-.5507,-2.2177;-5.4985,.1027,1.8092;-4.575,-1.4117,1.1625;1.3422,-2.6875,-1.5611;2.5335,-3.3534,-.2565;.7572,-3.0111,1.3105;.4195,-4.307,-.0202;.7032,3.0176,.3379;-7.1048,-1.1217,.8536;-7.5733,-.3643,-.6875;-6.6959,-1.913,-.6875;4.1367,-1.7356,-.1636; 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 1 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 14 19 18 23 25 25 9 10 13 11 12 21 26 15 17 22 11 27 28 12 29 30 31 32 33 34 14 18 15 16 20 23 19 35 36 20 37 38 39 40 41 42 24 43 24 25 1.7892 1.8064 1.341 1.2249 1.35 1.2187 1.466 1.4683 1.3994 1.4679 1.4681 1.4624 1.01 1.4156 1.4675 1.3842 1.5309 1.09 1.09 1.5305 1.09 1.09 1.09 1.09 1.09 1.09 1.4056 1.3915 1.4117 1.4174 1.4004 1.4875 1.5159 1.09 1.09 1.3885 1.09 1.09 1.09 1.09 1.09 1.09 1.3368 1.09 1.4813 1.4632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 11 11 11 12 12 21 15 15 17 6 6 6 11 11 27 6 6 6 12 12 29 7 7 7 9 9 31 7 7 7 10 10 33 6 6 14 1 1 13 8 8 14 15 15 20 8 8 8 19 19 35 2 2 13 1 1 1 17 17 37 16 16 18 7 7 7 40 40 41 8 8 24 3 3 16 22 22 23 4 4 5 1 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 10 13 13 12 21 26 21 26 26 17 22 22 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 14 18 18 13 15 15 14 16 16 20 23 23 19 35 36 35 36 36 13 20 20 17 37 38 37 38 38 18 39 39 40 41 42 41 42 42 24 43 43 16 24 24 23 25 25 5 24 24 98.6238 115.6384 119.7371 118.0238 109.8814 110.5409 108.9344 110.5309 108.9564 107.9441 119.0165 119.4996 120.9763 110.5485 105.7757 105.7764 107.3072 107.3075 119.9995 110.5301 105.8128 105.8123 107.2795 107.2797 120.0002 111.0701 105.677 105.6773 107.1826 107.1835 119.9995 111.0269 105.694 105.6938 107.1845 107.185 120.0001 121.919 117.237 120.8427 116.2484 123.3218 120.4226 123.4984 119.1051 117.3934 121.6863 120.1319 118.1817 112.2303 105.5846 105.584 106.7805 106.781 119.9997 120.6902 119.4471 119.8608 109.1157 109.7215 109.7215 103.7748 103.7749 119.9999 119.7578 120.5423 119.6999 109.4715 109.4714 109.4716 109.4712 109.4707 109.4709 126.3153 118.8142 114.8705 121.5651 121.2565 117.1783 117.7572 118.5438 123.6948 125.7595 109.6638 124.5767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 21 21 21 26 26 26 11 11 11 21 21 21 26 26 26 11 11 11 12 12 12 26 26 26 17 17 22 22 15 15 15 22 22 22 15 15 17 17 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 14 14 1 1 13 13 8 8 14 14 15 15 23 23 15 15 20 20 8 8 8 35 35 35 36 36 36 2 2 13 13 8 8 43 43 3 3 16 16 22 22 23 23 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 14 14 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 15 15 15 15 17 17 17 17 17 17 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 13 15 17 37 38 11 27 28 11 27 28 12 29 30 12 29 30 14 18 14 18 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 40 41 42 40 41 42 40 41 42 14 16 14 16 19 35 36 19 35 36 24 43 24 43 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 1 15 1 15 2 20 2 20 8 16 8 16 20 23 20 23 18 39 18 39 3 24 3 24 1 37 38 1 37 38 1 37 38 16 39 16 39 23 25 23 25 22 25 22 25 4 5 4 5 -161.8041 17.223 -49.5092 63.5664 -162.585 -49.588 66.2638 -165.4406 159.4431 -84.705 43.5906 49.6297 165.4602 -66.2008 -158.8825 -43.052 85.287 -89.5939 89.9981 120.1165 -60.2916 -60.022 55.887 -175.9322 177.7179 -66.373 61.8077 59.2695 175.1786 -56.6407 60.0491 175.9483 -55.8508 -177.6849 -61.7856 66.4153 -59.229 56.6703 -175.1288 141.0657 -98.9341 21.0658 19.1871 139.1873 -100.8127 -99.8841 20.1161 140.116 9.5455 -171.1185 -178.5455 0.7906 -47.5644 68.3985 -163.5274 140.6499 -103.3872 24.6868 0.278 -179.7216 172.0246 -7.975 53.7791 -61.1967 168.7557 -61.1136 -176.0894 53.863 168.6727 53.6969 -76.3507 -53.8124 -168.787 61.1624 -168.724 76.3014 -53.7493 61.0988 -53.8758 176.0736 -2.6314 178.3114 177.7912 -1.2661 -0.3848 -179.88 179.2118 -0.2834 2.6063 -176.7403 -178.4056 2.2478 178.8255 -1.2414 -1.7981 178.135 0.3161 -179.6847 -179.6183 0.381 -179.3824 0.7047 0.553 -179.3599 69.0331 -47.883 -174.0507 -46.2054 -163.1215 70.7107 -175.7289 67.355 -58.8127 -178.7486 1.2521 0.7529 -179.2464 -0.8106 179.9048 179.1891 -0.0956 -179.6174 -0.3727 0.2958 179.5405 150.0118 -30.001 -29.2273 150.7599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00297 0.00434 0.00657 0.00750 0.00881 0.00948 0.01067 0.01199 0.01441 0.01504 0.01571 0.01664 0.01744 0.01871 0.01971 0.02124 0.02167 0.02194 0.02397 0.02461 0.02566 0.02591 0.03205 0.04025 0.04105 0.04493 0.04652 0.04698 0.04990 0.05027 0.05123 0.05222 0.05398 0.05693 0.05985 0.06115 0.06278 0.06334 0.06355 0.07349 0.07998 0.08119 0.08710 0.08824 0.08948 0.09223 0.09451 0.09493 0.11122 0.12142 0.12347 0.12764 0.14088 0.15496 0.15865 0.15914 0.16004 0.16091 0.16216 0.16556 0.18577 0.19097 0.20346 0.20499 0.23291 0.23611 0.23966 0.24416 0.24898 0.24917 0.24992 0.25043 0.25249 0.25363 0.26753 0.26979 0.27920 0.28109 0.29205 0.29474 0.30136 0.31041 0.32981 0.33196 0.33874 0.34538 0.34751 0.34768 0.34790 0.34808 0.34809 0.34812 0.34813 0.34814 0.34815 0.34821 0.34827 0.34829 0.34842 0.34882 0.34897 0.35012 0.35199 0.35930 0.36361 0.37070 0.37546 0.39354 0.40243 0.41061 0.42900 0.44421 0.45345 0.46076 0.46532 0.47083 0.48910 0.55173 0.56923 0.62930 0.91946 0.94092 -1.18085879e-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 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 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 3.36448 3.45656 2.56665 2.34758 2.37201 2.38965 2.77302 2.77250 2.70476 2.86056 2.86070 2.83431 1.93819 2.63475 2.78024 2.57450 2.87790 2.08129 2.06438 2.87773 2.06443 2.08106 2.06190 2.06123 2.06115 2.06211 2.64450 2.65215 2.69087 2.67441 2.65206 2.82719 2.86812 2.07004 2.06297 2.59361 2.06482 2.06309 2.04640 2.05818 2.05786 2.05876 2.58768 2.04823 2.74570 2.91853 1.72512 1.94411 2.00585 2.00744 1.93328 1.95536 1.87268 1.95198 1.87296 1.87281 2.12105 2.08779 2.06561 1.91427 1.95969 1.90762 1.92056 1.88056 1.87914 1.91446 1.90675 1.95955 1.87941 1.92180 1.87981 1.92843 1.85787 1.87361 1.94178 1.94413 1.91486 1.92961 1.87289 1.85650 1.94464 1.94187 1.91507 2.07034 2.13815 2.07466 2.02210 2.17159 2.08943 2.13776 2.06021 2.08519 2.09327 2.14023 2.04967 1.95017 1.91461 1.86961 1.92471 1.91642 1.88650 2.05466 2.09080 2.13767 1.94296 1.91740 1.84632 1.93695 1.92074 1.89687 2.08381 2.07270 2.12663 1.89403 1.89639 1.89308 1.92555 1.92659 1.92733 2.20927 2.02136 2.05255 2.07564 2.20518 2.00221 2.06613 2.02268 2.19419 2.22098 2.05185 2.01000 -2.90534 0.22484 -0.78553 1.36719 -2.87165 -1.06800 1.07306 -3.12611 2.89272 -1.24941 0.83461 1.06647 3.12279 -1.07622 -2.89504 -0.83872 1.24546 -1.99688 1.15370 1.99377 -1.13884 -0.94754 1.16293 -3.07066 -3.14039 -1.02992 1.01968 1.09163 -3.08108 -1.03148 0.94662 3.07061 -1.16380 3.14136 -1.01783 1.03095 -1.09239 1.03161 3.08039 -3.08854 -0.99446 1.10122 1.01207 3.10616 -1.08135 -1.03746 1.05663 -3.13088 0.17545 -2.97376 -3.11013 0.02385 -0.81165 1.32844 -2.91118 2.47215 -1.67095 0.37263 -0.00813 3.12727 2.99404 -0.15374 0.99699 -1.06276 3.07790 -1.16710 3.05634 0.91381 3.07187 1.01212 -1.13040 -0.99458 -3.07569 1.06428 -3.06785 1.13422 -1.00900 1.17030 -0.91081 -3.05403 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1.94296 1.91740 1.84632 1.93695 1.92074 1.89687 2.08381 2.07270 2.12663 1.89403 1.89639 1.89308 1.92555 1.92659 1.92733 2.20927 2.02136 2.05255 2.07564 2.20518 2.00221 2.06613 2.02268 2.19419 2.22098 2.05185 2.01000 -2.90534 0.22484 -0.78553 1.36719 -2.87166 -1.06800 1.07306 -3.12611 2.89272 -1.24941 0.83461 1.06647 3.12279 -1.07622 -2.89504 -0.83872 1.24545 -1.99688 1.15370 1.99377 -1.13884 -0.94754 1.16293 -3.07066 -3.14039 -1.02992 1.01968 1.09163 -3.08108 -1.03149 0.94662 3.07061 -1.16380 3.14136 -1.01783 1.03095 -1.09239 1.03161 3.08039 -3.08855 -0.99446 1.10122 1.01207 3.10616 -1.08135 -1.03746 1.05663 -3.13088 0.17544 -2.97376 -3.11013 0.02385 -0.81165 1.32844 -2.91117 2.47216 -1.67094 0.37263 -0.00813 3.12728 2.99404 -0.15374 0.99699 -1.06276 3.07790 -1.16710 3.05634 0.91381 3.07187 1.01212 -1.13040 -0.99458 -3.07569 1.06428 -3.06785 1.13422 -1.00900 1.17030 -0.91081 -3.05403 -0.04781 3.10462 3.08513 -0.04563 -0.00678 3.12303 -3.13937 -0.00956 0.07953 -3.05434 -3.07388 0.07543 3.09800 -0.03671 -0.05097 3.09750 -0.00318 -3.13511 3.13188 -0.00004 -3.09208 0.03181 0.05624 -3.10306 1.12513 -1.01638 -3.11674 -1.00917 3.13250 1.03215 -3.08614 1.05553 -1.04483 -3.11933 0.01228 0.03428 -3.11729 0.00391 -3.11807 -3.13140 0.02981 3.10772 -0.05561 -0.01463 3.10522 2.83495 -0.28007 -0.28538 2.88279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.228969e-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 1 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 14 19 18 23 25 25 9 10 13 11 12 21 26 15 17 22 11 27 28 12 29 30 31 32 33 34 14 18 15 16 20 23 19 35 36 20 37 38 39 40 41 42 24 43 24 25 1.7804 1.8291 1.3582 1.2423 1.2552 1.2645 1.4674 1.4671 1.4313 1.5137 1.5138 1.4999 1.0256 1.3943 1.4712 1.3624 1.5229 1.1014 1.0924 1.5228 1.0924 1.1012 1.0911 1.0908 1.0907 1.0912 1.3994 1.4035 1.4239 1.4152 1.4034 1.4961 1.5177 1.0954 1.0917 1.3725 1.0927 1.0917 1.0829 1.0891 1.089 1.0894 1.3693 1.0839 1.453 1.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 10 11 11 11 12 12 21 15 15 17 6 6 6 11 11 27 6 6 6 12 12 29 7 7 7 9 9 31 7 7 7 10 10 33 6 6 14 1 1 13 8 8 14 15 15 20 8 8 8 19 19 35 2 2 13 1 1 1 17 17 37 16 16 18 7 7 7 40 40 41 8 8 24 3 3 16 22 22 23 4 4 5 1 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 10 13 13 12 21 26 21 26 26 17 22 22 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 14 18 18 13 15 15 14 16 16 20 23 23 19 35 36 35 36 36 13 20 20 17 37 38 37 38 38 18 39 39 40 41 42 41 42 42 24 43 43 16 24 24 23 25 25 5 24 24 98.842 111.3891 114.9265 115.0177 110.7689 112.0338 107.2967 111.8402 107.3126 107.3039 121.5274 119.6216 118.3506 109.6794 112.2821 109.2987 110.0401 107.7481 107.6669 109.6905 109.2489 112.2737 107.6824 110.1113 107.7049 110.4906 106.4479 107.3501 111.2559 111.3902 109.7136 110.5585 107.3087 106.3693 111.4194 111.261 109.7252 118.6218 122.5072 118.8691 115.858 124.4231 119.7157 122.4847 118.0414 119.4725 119.9357 122.626 117.4372 111.7364 109.6988 107.121 110.2778 109.8027 108.0882 117.7233 119.7938 122.4795 111.3234 109.8588 105.7862 110.9793 110.0503 108.6828 119.3935 118.7569 121.8472 108.52 108.655 108.4653 110.3258 110.3855 110.4278 126.5816 115.8152 117.6024 118.9252 126.3476 114.7183 118.3807 115.8907 125.7178 127.2527 117.5621 115.1648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 21 21 21 26 26 26 11 11 11 21 21 21 26 26 26 11 11 11 12 12 12 26 26 26 17 17 22 22 15 15 15 22 22 22 15 15 17 17 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 14 14 1 1 13 13 8 8 14 14 15 15 23 23 15 15 20 20 8 8 8 35 35 35 36 36 36 2 2 13 13 8 8 43 43 3 3 16 16 22 22 23 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 14 14 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 15 15 15 15 17 17 17 17 17 17 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 13 15 17 37 38 11 27 28 11 27 28 12 29 30 12 29 30 14 18 14 18 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 40 41 42 40 41 42 40 41 42 14 16 14 16 19 35 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.26360319999975 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0.000107369 -0.015197359 -0.003462730 -0.000041513 -0.013043455 0.007582228 -0.010573944 -0.001955221 0.011440095 0.013400969 -0.013626754 -0.008012392 0.002713857 -0.002804029 -0.014418001 -0.008222974 -0.016880909 0.007847790 -0.008520303 -0.002585212 0.013558040 0.002612863 -0.005268658 -0.000843175 -0.001574383 0.000580613 -0.001526217 -0.000128643 -0.001469007 -0.000959299 -0.000625547 0.000224724 0.001765082 -0.009508932 -0.007051737 0.000499221 0.123245627 0.017989679 4 -1546.63046888 PT36070.900S 2019-05-23T23:36:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.133540 -0.287897 -0.543217 -0.714075 -0.614889 -0.524343 -0.410887 -0.579139 -0.050401 -0.055049 -0.100602 -0.104270 0.161991 -0.175743 0.323499 0.036832 -0.066588 0.360221 -0.357189 -0.210414 -0.199770 0.087843 0.332594 -0.012546 0.411388 0.362097 0.132644 0.164077 0.164191 0.133317 0.188474 0.186655 0.185857 0.185432 0.157377 0.152556 0.169232 0.176391 0.116943 0.180489 0.185924 0.187491 0.129964 -0.00000 -14.48043 -14.40298 -14.36315 -10.27999 -10.26203 -10.26202 -10.25504 -10.25450 -10.25320 -10.24400 -10.24350 -10.24317 -10.24298 -10.24125 -10.24092 -10.23192 -10.22828 -10.20733 -10.19850 -10.17219 -7.95819 -5.92326 -5.91957 -5.91317 -1.22809 -1.03701 -1.00427 -0.99277 -0.98212 -0.96011 -0.89521 -0.87092 -0.83662 -0.81033 -0.79082 -0.78081 -0.77148 -0.75129 -0.70854 -0.69447 -0.68885 -0.66498 -0.65347 -0.63561 -0.62327 -0.58225 -0.56152 -0.55633 -0.53865 -0.53494 -0.52446 -0.51912 -0.50907 -0.49817 -0.49219 -0.48523 -0.47679 -0.47045 -0.46469 -0.45467 -0.44234 -0.43998 -0.43378 -0.43017 -0.42893 -0.42368 -0.41649 -0.41010 -0.40473 -0.39831 -0.39617 -0.39248 -0.38355 -0.38220 -0.37426 -0.37307 -0.36157 -0.35896 -0.34974 -0.33850 -0.33180 -0.29307 -0.25837 -0.25019 -0.23830 -0.23151 -0.21182 -0.20684 -0.20131 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0.92815 0.93627 0.94187 0.95248 0.95598 0.96768 0.99507 1.00407 1.01424 1.02069 1.02857 1.04223 1.04632 1.05538 1.07406 1.07785 1.11311 1.11483 1.12466 1.15554 1.16207 1.16712 1.18234 1.18964 1.19138 1.20167 1.22264 1.22479 1.23368 1.24041 1.26332 1.26975 1.28616 1.29084 1.30580 1.33237 1.34035 1.35289 1.36292 1.36589 1.37623 1.38175 1.39374 1.40699 1.41751 1.43104 1.43970 1.45390 1.46671 1.47640 1.48746 1.49803 1.51419 1.52903 1.53960 1.54633 1.56231 1.59452 1.60687 1.61314 1.63099 1.64407 1.65203 1.65547 1.68683 1.70226 1.71169 1.72352 1.72692 1.73505 1.74120 1.75365 1.77077 1.77508 1.78248 1.80194 1.80824 1.81588 1.82061 1.82805 1.83356 1.84328 1.85218 1.85859 1.86362 1.86794 1.87333 1.88175 1.88554 1.89721 1.90487 1.90975 1.91675 1.92585 1.94322 1.94500 1.95312 1.96114 1.96360 1.97853 1.98126 1.99219 1.99430 1.99841 2.00769 2.01613 2.02127 2.02897 2.04045 2.04784 2.05174 2.06403 2.07341 2.07970 2.09150 2.09762 2.11062 2.11659 2.12001 2.13622 2.14204 2.15182 2.15638 2.16462 2.18462 2.19297 2.20128 2.20967 2.22639 2.25591 2.26867 2.27900 2.28018 2.28570 2.29608 2.29937 2.30893 2.31602 2.34032 2.34446 2.35410 2.36801 2.37809 2.39660 2.40006 2.41536 2.41750 2.43464 2.44160 2.46430 2.47615 2.47898 2.50085 2.51612 2.51827 2.52356 2.53401 2.55059 2.55293 2.55620 2.56740 2.58452 2.58693 2.60341 2.60512 2.62948 2.63548 2.65399 2.65559 2.66140 2.67658 2.69301 2.70601 2.70893 2.72467 2.72817 2.73965 2.75621 2.76216 2.77425 2.80011 2.81059 2.81368 2.81899 2.82137 2.82747 2.83218 2.84808 2.87517 2.88716 2.88828 2.92418 2.92829 2.93893 2.94573 2.94903 2.94986 2.98052 3.03161 3.04333 3.06056 3.09030 3.11844 3.12917 3.16496 3.19196 3.21591 3.22096 3.24364 3.25288 3.27209 3.27782 3.29022 3.29561 3.29569 3.35113 3.40710 3.42071 3.43614 3.46313 3.46482 3.48293 3.48871 3.53619 3.59760 3.64983 3.90381 3.95151 3.99904 4.11153 4.12824 4.12940 4.13798 4.15948 4.22207 4.26553 4.35429 4.38351 4.40424 4.41788 4.44827 4.45906 4.49494 4.52303 4.59093 4.61996 4.64851 4.68575 4.71516 4.86839 5.71716 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 S F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.149607 -0.302304 -0.587722 -0.647236 -0.666534 -0.512489 -0.449493 -0.560371 -0.061538 -0.061571 -0.078025 -0.078444 0.152728 -0.171380 0.325242 0.018312 -0.061923 0.368342 -0.365722 -0.206145 -0.193822 0.103053 0.351812 -0.088057 0.473357 0.365071 0.134302 0.161663 0.161625 0.134764 0.183765 0.182068 0.182022 0.183770 0.158310 0.155395 0.169955 0.170848 0.120187 0.182121 0.181949 0.186265 0.136242 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -52.9858 -12.5587 -1.4170 54.4722 -165.6920 -154.0852 -140.1746 -32.7602 1.6162 0.2254 -12.3747 -0.7680 13.1427 -32.7602 1.6162 0.2254 -1869.2809 -38.7347 6.5260 -63.7297 -181.9024 -38.2606 -21.3266 24.3051 3.0335 6.3719 -11736.9979 -2318.9445 -428.9432 -786.3970 -15.5640 -645.3411 -23.2361 -91.8812 -10.4489 -2576.3359 -1770.8202 -481.8053 58.1430 -38.1959 -126.0971 0 -1546.6304689 2.485E-9 5.182E-6 -9.2002982,-0.5709776,9.7712758,-24.3563695,1.2015794,0.1675779 C01 [X(C17H18F1N3O3S1)] -20.8462096 -4.9409802 -0.5574859 0.000003262 0.000000072 -0.000006497 -0.000004568 -0.000001268 0.000009606 -0.000004489 0.000005499 0.000007054 -0.000003449 0.000011041 0.000002496 0.000000353 0.000009937 -0.000004564 -0.000000526 -0.000002448 0.000001804 -0.000000287 -0.000006504 0.000003024 0.000001203 0.000005166 -0.000004939 -0.000001650 0.000000469 0.000003319 -0.000000340 -0.000007238 0.000003228 -0.000000658 -0.000001238 0.000001693 0.000000930 -0.000009226 0.000001594 -0.000000895 -0.000000351 0.000002074 0.000000494 0.000001184 -0.000001678 0.000000162 0.000003296 -0.000001209 -0.000001979 0.000003468 0.000002814 0.000003438 0.000005391 -0.000009077 -0.000002921 0.000000320 0.000006181 0.000004727 0.000001264 -0.000010264 -0.000003685 0.000002076 0.000006509 0.000000698 -0.000008313 0.000001482 0.000000990 0.000007066 -0.000004349 -0.000002768 0.000005750 0.000003375 -0.000001155 0.000007342 -0.000000535 -0.000001162 0.000010170 -0.000000860 -0.000001832 -0.000006824 0.000006310 -0.000003422 0.000000428 0.000006833 -0.000001768 0.000004140 0.000002045 0.000000755 -0.000009226 0.000001897 -0.000001845 -0.000007822 0.000006737 0.000001089 -0.000000960 -0.000001803 -0.000001597 0.000000510 0.000002996 0.000000941 -0.000012908 0.000002848 0.000002609 -0.000009039 -0.000001891 0.000003093 0.000008637 -0.000009419 0.000004515 0.000006241 -0.000011430 0.000005234 -0.000001882 -0.000009883 0.000006313 0.000001632 -0.000013324 -0.000005142 0.000002302 0.000009597 0.000000910 -0.000012034 0.000002724 -0.000000139 -0.000006306 0.000002718 0.000002466 -0.000008040 -0.000001979 0.000002095 0.000008224 -0.000007260 345.26360319999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;2;6;7;8;3;4;5;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9631,-2.4129,.0073;-1.8944,2.5595,-.0073;3.0529,2.6469,.2432;5.7748,1.689,-.2052;5.9908,-.5063,.2745;-2.7113,-.1222,-.0871;-5.5855,-.225,-.1787;2.0407,-1.3303,-.0887;-3.4179,.2597,-1.3152;-3.4927,.2173,1.1074;-4.7377,-.4951,-1.4033;-4.8155,-.5369,1.0867;-1.3338,.2633,-.039;-.3573,-.739,-.0248;1.0211,-.3816,-.0229;1.3864,.9833,.0574;1.7585,-2.744,-.3825;-.9274,1.6059,.0049;.5952,-3.2676,.4398;.393,1.9744,.0725;-6.8952,-.9542,-.229;3.3409,-.9255,-.0458;2.8114,1.4345,.1202;3.7914,.364,.0503;5.3252,.5446,.0471;-5.7955,.7789,-.1686;-3.5991,1.3445,-1.3726;-2.8147,-.022,-2.1812;-2.9445,-.0985,1.9981;-3.6753,1.2999,1.1929;-4.5752,-1.5736,-1.4348;-5.3161,-.1846,-2.2744;-5.448,-.2548,1.9293;-4.6556,-1.6163,1.0913;1.5525,-2.8649,-1.4516;2.6625,-3.3082,-.1455;.7926,-3.1609,1.5091;.426,-4.3233,.2191;.6942,3.0131,.1282;-7.4788,-.6781,.6481;-7.4198,-.6657,-1.1386;-6.6941,-2.0249,-.2294;4.0826,-1.7148,-.0874; 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 0 345.26360319999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;2;6;7;8;3;4;5;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9631,-2.4129,.0073;-1.8944,2.5595,-.0073;3.0529,2.6469,.2432;5.7748,1.689,-.2052;5.9908,-.5063,.2745;-2.7113,-.1222,-.0871;-5.5855,-.225,-.1787;2.0407,-1.3303,-.0887;-3.4179,.2597,-1.3152;-3.4927,.2173,1.1074;-4.7377,-.4951,-1.4033;-4.8155,-.5369,1.0867;-1.3338,.2633,-.039;-.3573,-.739,-.0248;1.0211,-.3816,-.0229;1.3864,.9833,.0574;1.7585,-2.744,-.3825;-.9274,1.6059,.0049;.5952,-3.2676,.4398;.393,1.9744,.0725;-6.8952,-.9542,-.229;3.3409,-.9255,-.0458;2.8114,1.4345,.1202;3.7914,.364,.0503;5.3252,.5446,.0471;-5.7955,.7789,-.1686;-3.5991,1.3445,-1.3726;-2.8147,-.022,-2.1812;-2.9445,-.0985,1.9981;-3.6753,1.2999,1.1929;-4.5752,-1.5736,-1.4348;-5.3161,-.1846,-2.2744;-5.448,-.2548,1.9293;-4.6556,-1.6163,1.0913;1.5525,-2.8649,-1.4516;2.6625,-3.3082,-.1455;.7926,-3.1609,1.5091;.426,-4.3233,.2191;.6942,3.0131,.1282;-7.4788,-.6781,.6481;-7.4198,-.6657,-1.1386;-6.6941,-2.0249,-.2294;4.0826,-1.7148,-.0874; 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 1 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 14 19 18 23 25 25 9 10 13 11 12 21 26 15 17 22 11 27 28 12 29 30 31 32 33 34 14 18 15 16 20 23 19 35 36 20 37 38 39 40 41 42 24 43 24 25 1.7804 1.8291 1.3582 1.2423 1.2552 1.2645 1.4674 1.4671 1.4313 1.5137 1.5138 1.4999 1.0256 1.3943 1.4712 1.3624 1.5229 1.1014 1.0924 1.5228 1.0924 1.1012 1.0911 1.0908 1.0907 1.0912 1.3994 1.4035 1.4239 1.4152 1.4034 1.4961 1.5177 1.0954 1.0917 1.3725 1.0927 1.0917 1.0829 1.0891 1.089 1.0894 1.3693 1.0839 1.453 1.5444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 9 9 10 11 11 11 12 12 21 15 15 17 6 6 6 11 11 27 6 6 6 12 12 29 7 7 7 9 9 31 7 7 7 10 10 33 6 6 14 1 1 13 8 8 14 15 15 20 8 8 8 19 19 35 2 2 13 1 1 1 17 17 37 16 16 18 7 7 7 40 40 41 8 8 24 3 3 16 22 22 23 4 4 5 1 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 10 13 13 12 21 26 21 26 26 17 22 22 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 14 18 18 13 15 15 14 16 16 20 23 23 19 35 36 35 36 36 13 20 20 17 37 38 37 38 38 18 39 39 40 41 42 41 42 42 24 43 43 16 24 24 23 25 25 5 24 24 98.842 111.3891 114.9265 115.0177 110.7689 112.0338 107.2967 111.8402 107.3126 107.3039 121.5274 119.6216 118.3506 109.6794 112.2821 109.2987 110.0401 107.7481 107.6669 109.6905 109.2489 112.2737 107.6824 110.1113 107.7049 110.4906 106.4479 107.3501 111.2559 111.3902 109.7136 110.5585 107.3087 106.3693 111.4194 111.261 109.7252 118.6218 122.5072 118.8691 115.858 124.4231 119.7157 122.4847 118.0414 119.4725 119.9357 122.626 117.4372 111.7364 109.6988 107.121 110.2778 109.8027 108.0882 117.7233 119.7938 122.4795 111.3234 109.8588 105.7862 110.9793 110.0503 108.6828 119.3935 118.7569 121.8472 108.52 108.655 108.4653 110.3258 110.3855 110.4278 126.5816 115.8152 117.6024 118.9252 126.3476 114.7183 118.3807 115.8907 125.7178 127.2527 117.5621 115.1648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 14 14 14 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 21 21 21 26 26 26 11 11 11 21 21 21 26 26 26 11 11 11 12 12 12 26 26 26 17 17 22 22 15 15 15 22 22 22 15 15 17 17 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 14 14 1 1 13 13 8 8 14 14 15 15 23 23 15 15 20 20 8 8 8 35 35 35 36 36 36 2 2 13 13 8 8 43 43 3 3 16 16 22 22 23 23 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 14 14 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 15 15 15 15 17 17 17 17 17 17 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 13 15 17 37 38 11 27 28 11 27 28 12 29 30 12 29 30 14 18 14 18 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 40 41 42 40 41 42 40 41 42 14 16 14 16 19 35 36 19 35 36 24 43 24 43 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 1 15 1 15 2 20 2 20 8 16 8 16 20 23 20 23 18 39 18 39 3 24 3 24 1 37 38 1 37 38 1 37 38 16 39 16 39 23 25 23 25 22 25 22 25 4 5 4 5 -166.4638 12.8826 -45.0074 78.3344 -164.5337 -61.1918 61.4819 -179.1126 165.7404 -71.5859 47.8195 61.1041 178.9225 -61.663 -165.8736 -48.0551 71.3594 -114.413 66.102 114.2345 -65.2505 -54.29 66.6312 -175.9357 -179.9312 -59.01 58.4231 62.546 -176.5328 -59.0997 54.2371 175.9328 -66.6808 179.9868 -58.3175 59.0689 -62.5891 59.1066 176.4931 -176.9605 -56.9782 63.0952 57.9873 177.9697 -61.9569 -59.442 60.5403 -179.3863 10.0523 -170.384 -178.1972 1.3665 -46.504 76.1138 -166.7981 141.644 -95.7382 21.3499 -0.4657 179.1796 171.5459 -8.8088 57.1233 -60.8914 176.3509 -66.87 175.1152 52.3576 176.005 57.9903 -64.7674 -56.9851 -176.2243 60.9786 -175.7749 64.9859 -57.8113 67.0534 -52.1858 -174.9829 -2.7391 177.8817 176.765 -2.6142 -0.3887 178.9361 -179.8725 -0.5477 4.5569 -175.0007 -176.1203 4.322 177.5021 -2.1035 -2.9206 177.4737 -0.1821 -179.6284 179.4437 -0.0026 -177.163 1.8227 3.222 -177.7923 64.4655 -58.2344 -178.5758 -57.8212 179.4789 59.1376 -176.8229 60.4772 -59.8642 -178.7247 0.7038 1.964 -178.6074 0.2238 -178.6521 -179.416 1.7081 178.0595 -3.1861 -0.8383 177.9162 162.4308 -16.0467 -16.3511 165.1714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00314 0.00390 0.00478 0.00556 0.00636 0.00725 0.00823 0.00896 0.01027 0.01307 0.01392 0.01487 0.01782 0.01843 0.01890 0.01928 0.02124 0.02181 0.02280 0.02648 0.02756 0.02829 0.03333 0.03878 0.03911 0.03915 0.04020 0.04350 0.04379 0.04433 0.04457 0.04503 0.04524 0.04859 0.04912 0.04984 0.05954 0.05979 0.06148 0.06440 0.07014 0.07419 0.07805 0.07871 0.08634 0.08814 0.08863 0.09122 0.09686 0.09941 0.10747 0.11814 0.11941 0.11953 0.12705 0.13389 0.15178 0.16478 0.17021 0.17106 0.17442 0.17870 0.17926 0.18220 0.18646 0.18760 0.19565 0.19907 0.20602 0.20724 0.21093 0.21464 0.21619 0.21768 0.22605 0.23372 0.25069 0.25251 0.25719 0.26368 0.26791 0.27083 0.28317 0.29943 0.30249 0.30842 0.31113 0.31667 0.31900 0.32952 0.33071 0.33597 0.34120 0.34199 0.34706 0.34716 0.34755 0.34799 0.34865 0.34949 0.35197 0.35297 0.35386 0.35489 0.35969 0.36031 0.37106 0.37577 0.38098 0.39488 0.40569 0.41584 0.42277 0.44050 0.44986 0.46289 0.48121 0.51590 0.51783 0.57352 0.73988 0.75413 Angle between quadratic step and forces= 77.11 degrees. 1 2 0.00000522 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 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 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 3.36448 3.45656 2.56665 2.34758 2.37201 2.38965 2.77302 2.77250 2.70476 2.86056 2.86070 2.83431 1.93819 2.63475 2.78024 2.57450 2.87790 2.08129 2.06438 2.87773 2.06443 2.08106 2.06190 2.06123 2.06115 2.06211 2.64450 2.65215 2.69087 2.67441 2.65206 2.82719 2.86812 2.07004 2.06297 2.59361 2.06482 2.06309 2.04640 2.05818 2.05786 2.05876 2.58768 2.04823 2.74570 2.91853 1.72512 1.94411 2.00585 2.00744 1.93328 1.95536 1.87268 1.95198 1.87296 1.87281 2.12105 2.08779 2.06561 1.91427 1.95969 1.90762 1.92056 1.88056 1.87914 1.91446 1.90675 1.95955 1.87941 1.92180 1.87981 1.92843 1.85787 1.87361 1.94178 1.94413 1.91486 1.92961 1.87289 1.85650 1.94464 1.94187 1.91507 2.07034 2.13815 2.07466 2.02210 2.17159 2.08943 2.13776 2.06021 2.08519 2.09327 2.14023 2.04967 1.95017 1.91461 1.86961 1.92471 1.91642 1.88650 2.05466 2.09080 2.13767 1.94296 1.91740 1.84632 1.93695 1.92074 1.89687 2.08381 2.07270 2.12663 1.89403 1.89639 1.89308 1.92555 1.92659 1.92733 2.20927 2.02136 2.05255 2.07564 2.20518 2.00221 2.06613 2.02268 2.19419 2.22098 2.05185 2.01000 -2.90534 0.22484 -0.78553 1.36719 -2.87165 -1.06800 1.07306 -3.12611 2.89272 -1.24941 0.83461 1.06647 3.12279 -1.07622 -2.89504 -0.83872 1.24546 -1.99688 1.15370 1.99377 -1.13884 -0.94754 1.16293 -3.07066 -3.14039 -1.02992 1.01968 1.09163 -3.08108 -1.03148 0.94662 3.07061 -1.16380 3.14136 -1.01783 1.03095 -1.09239 1.03161 3.08039 -3.08854 -0.99446 1.10122 1.01207 3.10616 -1.08135 -1.03746 1.05663 -3.13088 0.17545 -2.97376 -3.11013 0.02385 -0.81165 1.32844 -2.91118 2.47215 -1.67095 0.37263 -0.00813 3.12727 2.99404 -0.15374 0.99699 -1.06276 3.07790 -1.16710 3.05634 0.91381 3.07187 1.01212 -1.13040 -0.99458 -3.07569 1.06428 -3.06785 1.13422 -1.00900 1.17030 -0.91081 -3.05403 -0.04781 3.10462 3.08513 -0.04563 -0.00678 3.12302 -3.13937 -0.00956 0.07953 -3.05434 -3.07388 0.07543 3.09800 -0.03671 -0.05097 3.09750 -0.00318 -3.13511 3.13188 -0.00004 -3.09208 0.03181 0.05624 -3.10306 1.12513 -1.01638 -3.11674 -1.00917 3.13250 1.03215 -3.08614 1.05553 -1.04483 -3.11934 0.01228 0.03428 -3.11729 0.00391 -3.11807 -3.13140 0.02981 3.10772 -0.05561 -0.01463 3.10522 2.83495 -0.28007 -0.28538 2.88278 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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2.38965 2.77302 2.77250 2.70476 2.86056 2.86070 2.83431 1.93819 2.63475 2.78024 2.57450 2.87790 2.08129 2.06438 2.87773 2.06443 2.08106 2.06190 2.06123 2.06115 2.06211 2.64450 2.65215 2.69087 2.67441 2.65206 2.82718 2.86812 2.07004 2.06297 2.59360 2.06482 2.06309 2.04640 2.05818 2.05786 2.05876 2.58768 2.04823 2.74570 2.91853 1.72512 1.94411 2.00584 2.00744 1.93328 1.95536 1.87268 1.95198 1.87296 1.87281 2.12105 2.08779 2.06561 1.91427 1.95969 1.90762 1.92056 1.88056 1.87914 1.91446 1.90675 1.95955 1.87941 1.92180 1.87981 1.92842 1.85787 1.87361 1.94178 1.94413 1.91486 1.92961 1.87289 1.85650 1.94464 1.94187 1.91507 2.07034 2.13815 2.07466 2.02210 2.17159 2.08943 2.13776 2.06021 2.08519 2.09327 2.14023 2.04967 1.95017 1.91461 1.86961 1.92471 1.91642 1.88650 2.05466 2.09080 2.13767 1.94296 1.91740 1.84632 1.93695 1.92074 1.89687 2.08381 2.07270 2.12664 1.89403 1.89639 1.89308 1.92555 1.92659 1.92733 2.20926 2.02136 2.05255 2.07564 2.20518 2.00221 2.06613 2.02268 2.19419 2.22098 2.05185 2.01000 -2.90534 0.22485 -0.78553 1.36719 -2.87166 -1.06800 1.07306 -3.12611 2.89272 -1.24941 0.83461 1.06647 3.12279 -1.07622 -2.89504 -0.83872 1.24545 -1.99688 1.15370 1.99377 -1.13884 -0.94754 1.16293 -3.07066 -3.14039 -1.02992 1.01968 1.09163 -3.08108 -1.03149 0.94662 3.07061 -1.16380 3.14136 -1.01783 1.03095 -1.09239 1.03161 3.08039 -3.08855 -0.99446 1.10122 1.01207 3.10616 -1.08135 -1.03746 1.05663 -3.13088 0.17544 -2.97377 -3.11013 0.02385 -0.81164 1.32844 -2.91117 2.47216 -1.67094 0.37263 -0.00813 3.12727 2.99404 -0.15374 0.99699 -1.06276 3.07791 -1.16710 3.05634 0.91381 3.07187 1.01212 -1.13040 -0.99458 -3.07569 1.06428 -3.06785 1.13422 -1.00900 1.17030 -0.91081 -3.05403 -0.04781 3.10462 3.08513 -0.04563 -0.00678 3.12303 -3.13937 -0.00956 0.07953 -3.05434 -3.07388 0.07543 3.09800 -0.03671 -0.05097 3.09750 -0.00318 -3.13511 3.13188 -0.00005 -3.09208 0.03181 0.05623 -3.10306 1.12513 -1.01638 -3.11674 -1.00917 3.13250 1.03214 -3.08614 1.05552 -1.04483 -3.11933 0.01228 0.03428 -3.11729 0.00391 -3.11807 -3.13140 0.02981 3.10772 -0.05561 -0.01463 3.10522 2.83494 -0.28008 -0.28539 2.88277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000047 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.221120e-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 1 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 19 19 20 21 21 21 22 22 23 24 14 19 18 23 25 25 9 10 13 11 12 21 26 15 17 22 11 27 28 12 29 30 31 32 33 34 14 18 15 16 20 23 19 35 36 20 37 38 39 40 41 42 24 43 24 25 1.7804 1.8291 1.3582 1.2423 1.2552 1.2645 1.4674 1.4671 1.4313 1.5137 1.5138 1.4999 1.0256 1.3943 1.4712 1.3624 1.5229 1.1014 1.0924 1.5228 1.0924 1.1012 1.0911 1.0908 1.0907 1.0912 1.3994 1.4035 1.4239 1.4152 1.4034 1.4961 1.5177 1.0954 1.0917 1.3725 1.0927 1.0917 1.0829 1.0891 1.089 1.0894 1.3693 1.0839 1.453 1.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 10 11 11 11 12 12 21 15 15 17 6 6 6 11 11 27 6 6 6 12 12 29 7 7 7 9 9 31 7 7 7 10 10 33 6 6 14 1 1 13 8 8 14 15 15 20 8 8 8 19 19 35 2 2 13 1 1 1 17 17 37 16 16 18 7 7 7 40 40 41 8 8 24 3 3 16 22 22 23 4 4 5 1 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 10 13 13 12 21 26 21 26 26 17 22 22 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 14 18 18 13 15 15 14 16 16 20 23 23 19 35 36 35 36 36 13 20 20 17 37 38 37 38 38 18 39 39 40 41 42 41 42 42 24 43 43 16 24 24 23 25 25 5 24 24 98.842 111.3891 114.9265 115.0177 110.7689 112.0338 107.2967 111.8402 107.3126 107.3039 121.5274 119.6216 118.3506 109.6794 112.2821 109.2987 110.0401 107.7481 107.6669 109.6905 109.2489 112.2737 107.6824 110.1113 107.7049 110.4906 106.4479 107.3501 111.2559 111.3902 109.7136 110.5585 107.3087 106.3693 111.4194 111.261 109.7252 118.6218 122.5072 118.8691 115.858 124.4231 119.7157 122.4847 118.0414 119.4725 119.9357 122.626 117.4372 111.7364 109.6988 107.121 110.2778 109.8027 108.0882 117.7233 119.7938 122.4795 111.3234 109.8588 105.7862 110.9793 110.0503 108.6828 119.3935 118.7569 121.8472 108.52 108.655 108.4653 110.3258 110.3855 110.4278 126.5816 115.8152 117.6024 118.9252 126.3476 114.7183 118.3807 115.8907 125.7178 127.2527 117.5621 115.1648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 21 21 21 26 26 26 11 11 11 21 21 21 26 26 26 11 11 11 12 12 12 26 26 26 17 17 22 22 15 15 15 22 22 22 15 15 17 17 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 18 18 6 6 14 14 1 1 13 13 8 8 14 14 15 15 23 23 15 15 20 20 8 8 8 35 35 35 36 36 36 2 2 13 13 8 8 43 43 3 3 16 16 22 22 23 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 14 14 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 15 15 15 15 17 17 17 17 17 17 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 13 15 17 37 38 11 27 28 11 27 28 12 29 30 12 29 30 14 18 14 18 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 40 41 42 40 41 42 40 41 42 14 16 14 16 19 35 36 19 35 36 24 43 24 43 7 31 32 7 31 32 7 31 32 7 33 34 7 33 34 7 33 34 1 15 1 15 2 20 2 20 8 16 8 16 20 23 20 23 18 39 18 39 3 24 3 24 1 37 38 1 37 38 1 37 38 16 39 16 39 23 25 23 25 22 25 22 25 4 5 4 -166.4638 12.8826 -45.0074 78.3344 -164.5337 -61.1918 61.4819 -179.1126 165.7404 -71.5859 47.8195 61.1041 178.9225 -61.663 -165.8736 -48.0551 71.3594 -114.413 66.102 114.2345 -65.2505 -54.29 66.6312 -175.9357 -179.9312 -59.01 58.4231 62.546 -176.5328 -59.0997 54.2371 175.9328 -66.6808 179.9868 -58.3175 59.0689 -62.5891 59.1066 176.4931 -176.9605 -56.9782 63.0952 57.9873 177.9697 -61.9569 -59.442 60.5403 -179.3863 10.0523 -170.384 -178.1972 1.3665 -46.504 76.1138 -166.7981 141.644 -95.7382 21.3499 -0.4657 179.1796 171.5459 -8.8088 57.1233 -60.8914 176.3509 -66.87 175.1152 52.3576 176.005 57.9903 -64.7674 -56.9851 -176.2243 60.9786 -175.7749 64.9859 -57.8113 67.0534 -52.1858 -174.9829 -2.7391 177.8817 176.765 -2.6142 -0.3887 178.9361 -179.8725 -0.5477 4.5569 -175.0007 -176.1203 4.322 177.5021 -2.1035 -2.9206 177.4737 -0.1821 -179.6284 179.4437 -0.0026 -177.163 1.8227 3.222 -177.7923 64.4655 -58.2344 -178.5758 -57.8212 179.4789 59.1376 -176.8229 60.4772 -59.8642 -178.7247 0.7038 1.964 -178.6074 0.2238 -178.6521 -179.416 1.7081 178.0595 -3.1861 -0.8383 177.9162 162.4308 -16.0467 -16.3511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 43 43 43 1.00e+00 60 F 0.000000 5.058891 0.000000 6.464149 4.954464 0.000000 7.891092 7.720995 2.920113 0.000000 7.215412 8.464946 4.309855 2.257498 0.000000 2.883160 2.804503 6.403406 8.678055 8.718082 0.000000 5.117477 4.626719 9.113056 11.520413 11.588555 2.877459 0.000000 3.194368 5.533772 4.117360 4.803431 4.051371 4.903222 7.706440 0.000000 3.862363 3.052975 7.071006 9.369157 9.572747 1.467417 2.494928 5.816299 0.000000 3.811456 3.046758 7.035223 9.474925 9.547407 1.467143 2.495937 5.868905 2.424078 0.000000 4.462666 4.400429 8.560197 10.803621 10.858872 2.444942 1.513742 6.955060 1.522921 2.891619 0.000000 4.418793 4.395083 8.529904 10.898472 10.836759 2.444809 1.513817 7.001312 2.890783 1.522827 2.491627 0.000000 2.702130 2.363886 5.000421 7.252014 7.371529 1.431299 4.281956 3.732178 2.443830 2.444838 3.744768 3.745632 0.000000 1.780407 3.639150 4.813076 6.597732 6.359361 2.434321 5.255685 2.470651 3.468433 3.468012 4.598677 4.599105 1.399410 0.000000 2.839679 4.141353 3.656656 5.188296 4.980136 3.741979 6.610280 1.394252 4.667561 4.691511 5.923007 5.943120 2.441620 1.423947 0.000000 4.129950 3.640417 2.362073 4.452510 4.844194 4.246702 7.079766 2.408747 5.048695 5.049201 6.467160 6.467875 2.815497 2.452247 1.415235 0.000000 2.769164 6.450695 5.579306 5.984457 4.832293 5.190392 7.766653 1.471240 6.056983 6.209952 6.949788 7.088483 4.327075 2.936702 2.500748 3.771530 0.000000 4.018949 1.358212 4.121056 6.705952 7.238427 2.485427 5.008388 4.176067 3.123754 3.118389 4.573414 4.569352 1.403456 2.413405 2.783437 2.396657 5.126917 0.000000 1.829134 6.352416 6.407833 7.198068 6.063351 4.593925 6.916724 2.474265 5.623757 5.413025 6.286748 6.095126 4.051819 2.741664 2.953684 4.340750 1.517743 5.124275 0.000000 4.592584 2.362396 2.748932 5.396514 6.126207 3.749420 6.375157 3.696259 4.403289 4.388252 5.882226 5.870534 2.433541 2.816957 2.440232 1.403408 4.933067 1.372477 5.258783 0.000000 6.113382 6.115761 10.590337 12.942747 12.903544 4.268113 1.499851 8.944905 3.839838 3.838681 2.498891 2.496103 5.696276 6.544612 7.939608 8.510013 8.838115 6.497958 7.867937 7.860335 0.000000 4.554003 6.289292 3.595621 3.575624 2.701901 6.105421 8.954801 1.362368 6.978351 7.023748 8.203126 8.243745 4.823428 3.702905 2.382793 2.733865 2.433970 4.962700 3.641418 4.136880 10.237712 0.000000 5.390938 4.840148 1.242287 2.991999 3.728131 5.741720 8.564560 2.877815 6.499656 6.495981 7.939398 7.936625 4.310430 3.845266 2.554262 1.496082 4.338363 3.744498 5.208055 2.478451 10.002300 2.424381 0.000000 5.506152 6.095217 2.407063 2.398914 2.375970 6.522295 9.398128 2.440237 7.338204 7.361793 8.694590 8.715685 5.126891 4.293434 2.869806 2.483404 3.738948 4.879614 4.853451 3.760707 10.771144 1.369342 1.452961 0.000000 6.949116 7.495731 3.101855 1.255213 1.264548 8.065254 10.940122 3.784331 8.853197 8.887399 10.219896 10.251004 6.665448 5.826079 4.403183 3.963153 4.870373 6.342135 6.087664 5.135364 12.315014 2.471285 2.667653 1.544420 0.000000 5.794038 4.291238 9.052803 11.606064 11.864406 3.214133 1.025644 8.115503 2.690137 2.691965 2.065568 2.065834 4.493289 5.647912 6.916198 7.188359 8.337793 4.940915 7.588484 6.307497 2.053439 9.294789 8.636685 9.598316 11.125238 0.000000 4.792781 2.499161 6.968182 9.452531 9.904714 2.142880 2.799029 6.372627 1.101373 2.726219 2.163759 3.326791 2.842367 4.082506 5.113418 5.199071 6.811711 3.017244 6.492161 4.292001 4.178076 7.421323 6.582618 7.589741 9.071803 2.567823 0.000000 3.732867 3.498159 6.886922 8.978388 9.154295 2.099116 3.424715 5.446606 1.092423 3.366324 2.127665 3.866245 2.619859 3.347109 4.415980 4.865337 5.617675 3.315334 5.388015 4.399342 4.618497 6.577783 6.250710 6.983447 8.458368 3.684734 1.771070 0.000000 3.639521 3.491284 6.825404 9.169286 9.109166 2.098270 3.424780 5.542982 3.365978 1.092450 3.865520 2.126749 2.622055 3.346076 4.459898 4.867574 5.897806 3.308542 5.000126 4.375372 4.615149 6.660906 6.245609 7.027096 8.521044 3.686778 3.724505 4.182027 0.000000 4.748391 2.489681 6.927156 9.560878 9.876213 2.142441 2.802747 6.421349 2.727384 1.101249 3.330350 2.164489 2.841678 4.080388 5.134407 5.197177 6.954229 3.009339 6.298161 4.273329 4.179749 7.464175 6.576228 7.611362 9.104544 2.572995 2.566982 3.724651 1.771421 0.000000 3.978889 5.129038 8.877887 10.921508 10.756434 2.719749 2.101727 6.755892 2.171323 3.292741 1.091113 2.736912 3.978626 4.525002 5.893464 6.656238 6.526308 5.048662 5.754707 6.288371 2.686957 8.063114 8.125861 8.715482 10.232339 2.937108 3.077738 2.462550 4.076728 3.996480 0.000000 5.396329 4.937402 9.186776 11.436820 11.595108 3.401949 2.113275 7.759738 2.172724 3.863043 1.090757 3.416408 4.588773 5.473416 6.728185 7.192052 7.757558 5.259526 7.198277 6.539372 2.696125 8.969915 8.626309 9.415505 10.915994 2.364806 2.469819 2.508472 4.887305 4.113167 1.784150 0.000000 5.335392 4.929368 9.139391 11.588147 11.560590 3.401884 2.112769 7.830067 3.861686 2.172971 3.415996 1.090714 4.590180 5.474354 6.758430 7.193461 7.967045 5.253726 6.914896 6.521841 2.691094 9.033000 8.622349 9.448781 10.965552 2.364500 4.108428 4.887278 2.509272 2.470211 3.717321 4.206381 0.000000 3.929988 5.125284 8.849631 11.018145 10.735231 2.720518 2.100838 6.805540 3.292770 2.171388 2.736242 1.091223 3.980620 4.526720 5.915323 6.658300 6.677162 5.046067 5.542775 6.278532 2.682751 8.106431 8.124511 8.738258 10.265307 2.936634 3.994217 4.079276 2.460459 3.078281 2.527748 3.716705 1.784332 0.000000 2.942920 6.587257 5.958476 6.333973 5.314132 5.250242 7.716294 2.109730 5.872603 6.442254 6.722003 7.239774 4.484616 3.194141 2.913803 4.136828 1.095416 5.315973 2.157747 5.204498 8.746960 2.989253 4.747688 4.206427 5.301261 8.301626 6.653184 5.261861 6.306899 7.188174 6.262367 7.418889 8.200663 6.823984 0.000000 3.737584 7.430654 5.980528 5.887458 4.370847 6.247558 8.805497 2.074116 7.146289 7.203120 8.016118 8.069601 5.360682 3.966643 3.357683 4.481779 1.091676 6.087532 2.148940 5.753657 9.843628 2.479391 4.752502 3.846820 4.687305 9.393741 7.896879 6.703924 6.807056 7.949475 7.553505 8.828783 8.911128 7.612301 1.770385 0.000000 2.428476 6.499410 6.359367 7.161146 5.965874 4.904992 7.221409 2.731604 6.116000 5.471476 6.795061 6.205989 4.317756 3.088772 3.181730 4.431003 2.164470 5.286103 1.092655 5.347429 8.184893 3.729362 5.207903 4.852375 6.034223 7.857468 6.920237 6.040180 4.856292 6.321489 6.324531 7.777525 6.896881 5.678347 3.070964 2.501192 0.000000 2.371532 7.266985 7.448837 8.058381 6.748254 5.252250 7.286509 3.414708 6.175256 6.063221 6.629564 6.524055 4.919397 3.676992 3.993694 5.395227 2.152119 6.085489 1.091742 6.299563 8.071648 4.484602 6.233204 5.772812 6.908525 8.055449 7.131571 5.896169 5.689896 7.027838 5.942094 7.504567 7.347247 5.823399 2.487366 2.482977 1.774833 0.000000 5.674750 2.631537 2.389788 5.260907 6.360989 4.634016 7.072026 4.552541 5.155018 5.128821 6.645200 6.623975 3.420833 3.899694 3.413822 2.145822 5.876907 2.150550 6.289230 1.082911 8.571185 4.748500 2.641006 4.076328 5.248516 6.869891 4.844416 5.182461 5.139884 4.812573 7.158756 7.219560 7.186748 7.139991 6.146886 6.626353 6.327295 7.341920 0.000000 6.773106 6.488171 11.051520 13.490298 13.475832 4.855723 2.115071 9.570232 4.606986 4.111181 3.428630 2.702890 6.254564 7.153487 8.531469 9.038837 9.521400 6.967873 8.481631 8.326571 1.089140 10.844704 10.518093 11.333998 12.876249 2.371364 4.819385 5.494503 4.766305 4.321524 3.683917 3.668994 2.438197 3.007807 9.526591 10.506801 8.678805 8.715385 8.982884 0.000000 6.786402 6.497026 11.070703 13.435514 13.485761 4.854975 2.116669 9.541792 4.111257 4.609414 2.700535 3.428025 6.253957 7.150188 8.519046 9.038749 9.440961 6.972770 8.573291 8.335259 1.088971 10.819141 10.520157 11.320953 12.857116 2.380357 4.323642 4.765348 5.494404 4.829147 3.000623 2.438602 3.670045 3.676533 9.243248 10.470041 8.982221 8.762337 8.998613 1.787748 0.000000 5.749041 6.641031 10.819150 13.010281 12.785397 4.416240 2.114598 8.763551 4.139056 4.130854 2.747011 2.734200 5.831430 6.469229 7.890972 8.627077 8.484497 6.818596 7.424681 8.143281 1.089447 10.096699 10.121538 10.757815 12.294000 2.944958 4.715901 4.782414 4.767817 4.710701 2.479203 3.076949 3.057169 2.463048 8.378947 9.444566 7.769420 7.495332 8.949673 1.788787 1.789107 0.000000 5.094566 7.348497 4.493739 3.803074 2.287480 6.978059 9.782599 2.077717 7.852601 7.908509 9.000893 9.052116 5.766425 4.546228 3.339768 3.817031 2.558853 6.011222 3.853686 5.220057 11.004951 1.083879 3.402502 2.103627 2.582022 10.188273 8.367700 7.404161 7.506109 8.420952 8.763136 9.770360 9.850391 8.817881 3.095928 2.135172 3.932393 4.502075 5.820736 11.631010 11.597846 10.782071 0.000000 0.4906219 0.1073269 0.0915940 1 -1546.63046888 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 3.81D+02 8.21D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 9.39D+01 1.33D+00. 129 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 7.59D-01 6.72D-02. 129 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 3.88D-03 5.26D-03. 129 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 9.80D-06 3.03D-04. 98 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 1.39D-08 9.39D-06. 30 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 1.43D-11 2.26D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 1.51D-14 9.89D-09. 1 vectors produced by pass 8 Test12= 3.55D-14 1.00D-09 XBig12= 3.87D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 777 with 132 vectors. Isotropic polarizability for W= 0.000000 307.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15469.400S 2019-05-23T23:53:31.000 -14.48043 -14.40298 -14.36315 -10.27999 -10.26203 -10.26202 -10.25504 -10.25450 -10.25320 -10.24400 -10.24350 -10.24317 -10.24298 -10.24125 -10.24093 -10.23192 -10.22828 -10.20733 -10.19850 -10.17219 -7.95819 -5.92326 -5.91957 -5.91317 -1.22809 -1.03701 -1.00427 -0.99277 -0.98212 -0.96011 -0.89521 -0.87092 -0.83662 -0.81033 -0.79082 -0.78081 -0.77148 -0.75129 -0.70854 -0.69447 -0.68885 -0.66498 -0.65347 -0.63561 -0.62327 -0.58225 -0.56152 -0.55633 -0.53865 -0.53494 -0.52446 -0.51912 -0.50907 -0.49817 -0.49219 -0.48523 -0.47679 -0.47045 -0.46469 -0.45467 -0.44234 -0.43998 -0.43378 -0.43017 -0.42893 -0.42368 -0.41649 -0.41010 -0.40473 -0.39831 -0.39617 -0.39248 -0.38355 -0.38220 -0.37426 -0.37307 -0.36157 -0.35896 -0.34974 -0.33850 -0.33180 -0.29307 -0.25837 -0.25019 -0.23830 -0.23151 -0.21182 -0.20684 -0.20131 -0.19081 -0.04812 -0.02209 0.00867 0.02967 0.03341 0.05785 0.06584 0.07404 0.08923 0.09058 0.09739 0.10410 0.11018 0.11261 0.12574 0.13061 0.13418 0.13658 0.13713 0.14610 0.14799 0.15344 0.15714 0.16381 0.16486 0.16779 0.17533 0.18197 0.19137 0.19408 0.19727 0.20021 0.20825 0.22321 0.22863 0.23235 0.25350 0.25852 0.26259 0.28229 0.28498 0.30731 0.32539 0.33161 0.34707 0.35526 0.37896 0.38013 0.39690 0.40024 0.40332 0.42828 0.43757 0.44032 0.45144 0.47189 0.48613 0.48848 0.49657 0.50068 0.50582 0.50923 0.51839 0.52606 0.52869 0.53237 0.53870 0.55046 0.55454 0.55947 0.56806 0.57888 0.58018 0.58997 0.60090 0.60953 0.62108 0.62598 0.63271 0.63604 0.64061 0.65253 0.67119 0.67663 0.67941 0.68663 0.69630 0.70410 0.70984 0.71732 0.73023 0.73687 0.74121 0.74521 0.75531 0.76384 0.76766 0.77282 0.78407 0.78812 0.79623 0.81226 0.82065 0.82114 0.82443 0.82751 0.83721 0.83770 0.84816 0.85628 0.86628 0.86901 0.87054 0.88305 0.88603 0.88965 0.89359 0.89617 0.89840 0.90476 0.91316 0.91410 0.92424 0.92815 0.93627 0.94187 0.95248 0.95598 0.96768 0.99507 1.00407 1.01424 1.02069 1.02857 1.04223 1.04632 1.05538 1.07406 1.07785 1.11311 1.11483 1.12466 1.15554 1.16207 1.16712 1.18234 1.18964 1.19138 1.20167 1.22264 1.22479 1.23368 1.24041 1.26332 1.26975 1.28616 1.29084 1.30580 1.33237 1.34035 1.35289 1.36292 1.36589 1.37623 1.38175 1.39374 1.40699 1.41751 1.43104 1.43970 1.45390 1.46671 1.47640 1.48746 1.49803 1.51419 1.52903 1.53960 1.54633 1.56231 1.59452 1.60687 1.61314 1.63099 1.64407 1.65203 1.65547 1.68683 1.70226 1.71169 1.72352 1.72692 1.73505 1.74120 1.75365 1.77077 1.77508 1.78248 1.80194 1.80824 1.81588 1.82061 1.82805 1.83356 1.84328 1.85219 1.85859 1.86362 1.86794 1.87333 1.88175 1.88554 1.89721 1.90487 1.90975 1.91675 1.92585 1.94322 1.94500 1.95312 1.96114 1.96360 1.97853 1.98126 1.99219 1.99430 1.99841 2.00769 2.01613 2.02127 2.02897 2.04045 2.04784 2.05174 2.06403 2.07341 2.07970 2.09150 2.09762 2.11062 2.11659 2.12001 2.13622 2.14204 2.15182 2.15638 2.16462 2.18462 2.19297 2.20128 2.20967 2.22639 2.25591 2.26867 2.27900 2.28018 2.28570 2.29608 2.29937 2.30893 2.31602 2.34032 2.34446 2.35410 2.36801 2.37809 2.39660 2.40006 2.41536 2.41750 2.43464 2.44160 2.46430 2.47615 2.47898 2.50085 2.51612 2.51827 2.52356 2.53401 2.55059 2.55293 2.55620 2.56740 2.58452 2.58693 2.60341 2.60512 2.62948 2.63548 2.65399 2.65559 2.66140 2.67658 2.69301 2.70601 2.70893 2.72467 2.72817 2.73965 2.75621 2.76216 2.77425 2.80011 2.81059 2.81368 2.81899 2.82137 2.82747 2.83218 2.84808 2.87517 2.88716 2.88828 2.92418 2.92829 2.93893 2.94573 2.94903 2.94986 2.98052 3.03161 3.04333 3.06056 3.09030 3.11844 3.12917 3.16496 3.19196 3.21591 3.22096 3.24364 3.25288 3.27209 3.27782 3.29022 3.29561 3.29569 3.35113 3.40710 3.42071 3.43614 3.46313 3.46482 3.48293 3.48871 3.53619 3.59760 3.64983 3.90381 3.95151 3.99904 4.11153 4.12824 4.12940 4.13798 4.15948 4.22207 4.26553 4.35429 4.38351 4.40424 4.41788 4.44827 4.45906 4.49494 4.52303 4.59093 4.61996 4.64851 4.68575 4.71516 4.86839 5.71716 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 S F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.149607 -0.302304 -0.587721 -0.647237 -0.666535 -0.512488 -0.449493 -0.560371 -0.061538 -0.061572 -0.078025 -0.078444 0.152728 -0.171381 0.325241 0.018313 -0.061923 0.368342 -0.365723 -0.206145 -0.193822 0.103054 0.351812 -0.088058 0.473358 0.365071 0.134302 0.161663 0.161625 0.134764 0.183765 0.182068 0.182022 0.183770 0.158310 0.155395 0.169955 0.170849 0.120187 0.182121 0.181949 0.186265 0.136242 -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 S F O O O N N N C C C C C C C C C C C C C C C C C 0.149607 -0.302304 -0.587721 -0.647237 -0.666535 -0.512488 -0.084422 -0.560371 0.234427 0.234818 0.287808 0.287349 0.152728 -0.171381 0.325241 0.018313 0.251782 0.368342 -0.024919 -0.085957 0.356513 0.239296 0.351812 -0.088058 0.473358 0.00000 398.697 14.885 354.829 5.580 3.305 169.772 419.973 12.646 460.413 7.722 4.403 200.773 -6.4155 -0.0012 0.0004 0.0008 5.6833 8.8894 27.7163 33.1373 43.0217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4056 32.8541 42.9655 50.8965 67.3371 82.1713 113.9629 136.6748 155.4454 161.4812 187.7567 192.1172 230.3595 235.4699 252.1616 270.1939 280.3934 302.8360 306.9320 337.2792 350.0940 359.5098 370.0357 398.7051 418.7896 429.1550 436.5162 449.5690 464.5612 490.7291 496.0924 506.4648 543.8433 558.3811 573.5159 646.6722 661.8705 681.8118 691.5063 732.4053 741.1509 755.6561 766.2367 783.9839 810.3561 811.5085 834.9787 844.9383 892.3766 898.9400 918.7623 925.3100 949.4540 965.4464 984.3221 1001.1619 1025.7355 1035.1660 1039.5927 1060.1935 1061.1562 1087.0120 1098.9796 1112.8676 1163.4598 1182.5452 1195.2185 1196.7596 1200.5150 1222.7264 1231.4409 1240.3539 1279.8689 1296.0514 1302.3767 1325.3976 1339.5118 1353.9163 1358.4667 1365.5082 1373.9451 1382.8355 1391.4580 1397.0756 1406.8661 1412.3998 1426.2777 1440.6662 1443.3280 1469.3829 1472.8597 1475.6867 1488.8784 1493.0799 1497.8487 1504.8999 1508.8872 1509.4956 1511.1219 1516.5859 1578.3273 1634.0101 1641.0469 1670.2286 1711.8268 3000.2988 3003.7971 3061.3099 3088.8920 3100.4210 3107.4847 3111.5028 3124.7908 3126.3400 3130.2257 3150.6030 3174.2748 3176.6215 3201.6186 3205.9075 3224.5230 3237.8903 3442.0845 12.6038 6.2943 3.6785 3.6779 10.7426 6.0504 4.8193 4.2369 5.3201 6.8549 7.4109 6.6608 2.0272 4.4100 3.1545 4.0114 1.1507 11.9082 3.1696 3.1743 7.1626 5.1810 7.4038 2.5822 7.7341 5.9168 5.1245 3.6714 2.8535 3.0977 6.2540 4.9003 4.7644 3.5306 3.6210 5.2757 8.5884 4.9099 4.7936 6.5528 5.7433 6.5706 8.0813 2.9746 3.9303 7.2916 1.6746 5.7144 9.5655 1.4107 2.2673 2.0758 4.1250 1.4072 3.1394 1.8518 1.8231 2.6936 2.0006 1.7856 1.5663 3.0090 3.2281 2.0504 2.1672 1.7903 1.6276 1.5206 1.4873 3.0272 1.8598 1.4013 3.2115 1.2544 3.1626 1.6190 1.7610 1.5782 2.0186 4.4249 1.2529 2.7323 3.9968 1.3114 1.3990 1.8211 1.3657 1.1835 1.3599 5.4336 1.1798 1.1317 1.0858 2.1392 1.0858 1.0993 1.4373 1.1099 1.0868 1.1079 8.9439 7.2975 8.9959 11.3489 12.0176 1.0720 1.0708 1.0655 1.0597 1.0307 1.0599 1.0614 1.0912 1.0916 1.1008 1.1082 1.1107 1.1113 1.1093 1.1086 1.0904 1.0910 1.0771 0.0052 0.0040 0.0040 0.0056 0.0287 0.0241 0.0369 0.0466 0.0757 0.1053 0.1539 0.1448 0.0634 0.1441 0.1182 0.1725 0.0533 0.6434 0.1759 0.2128 0.5172 0.3945 0.5973 0.2418 0.7992 0.6420 0.5753 0.4372 0.3628 0.4395 0.9068 0.7406 0.8302 0.6486 0.7017 1.2999 2.2167 1.3448 1.3505 2.0710 1.8588 2.2106 2.7955 1.0772 1.5206 2.8292 0.6879 2.4037 4.4880 0.6716 1.1276 1.0472 2.1909 0.7728 1.7922 1.0936 1.1301 1.7006 1.2739 1.1825 1.0392 2.0948 2.2971 1.4961 1.7284 1.4751 1.3699 1.2832 1.2630 2.6666 1.6617 1.2702 3.0995 1.2415 3.1606 1.6757 1.8617 1.7044 2.1948 4.8612 1.3935 3.0783 4.5593 1.5080 1.6314 2.1404 1.6369 1.4473 1.6691 6.9121 1.5079 1.4520 1.4182 2.8098 1.4353 1.4668 1.9280 1.4900 1.4622 1.5013 13.1272 11.4798 14.2737 18.6533 20.7485 5.6854 5.6922 5.8832 5.9570 5.8377 6.0301 6.0543 6.2778 6.2862 6.3552 6.4813 6.5937 6.6072 6.6997 6.7134 6.6799 6.7393 7.5189 0.0425 1.5913 3.3182 3.9761 2.0742 7.1520 2.0440 1.4023 0.1662 9.2877 1.7137 21.9702 5.0865 13.5118 13.5296 2.0194 0.0871 2.0293 5.0171 0.4623 1.1910 0.7268 4.4902 10.2576 0.1367 0.3915 12.4469 8.8648 1.6363 2.2534 5.9449 4.7778 1.2300 11.2007 1.3987 63.5403 2.6774 11.1948 6.3842 13.7460 21.6871 53.1732 31.3850 23.4673 6.6887 38.9856 2.6478 19.5045 104.5574 15.6403 24.4914 4.4207 170.8834 9.7913 41.8906 5.2822 37.7550 30.8149 2.7751 4.7288 13.0590 18.0326 61.2838 8.3148 18.7331 10.2223 25.0341 24.9525 38.0941 2.4267 2.3042 177.4029 82.6651 16.5871 142.3386 3.7346 3.6136 110.0753 374.6340 417.1168 3.6492 25.0515 60.4826 1.0604 1.0127 52.6196 63.5059 26.5080 20.6293 362.1379 1.2692 9.4114 1.8295 83.2238 16.3866 38.1160 143.1107 54.9830 90.1125 12.0324 274.3640 66.6180 106.3452 57.9224 1233.9147 40.1149 104.2090 53.7314 18.3586 5.1441 3.0799 8.9223 11.8342 6.2596 15.6925 7.8067 3.4799 8.9621 2.6944 1.7752 5.1348 12.6529 56.8186 0.01 -0.01 -0.10 -0.00 -0.01 0.06 0.01 -0.00 -0.07 -0.02 -0.10 -0.51 -0.01 0.15 0.64 0.00 -0.01 -0.01 -0.00 0.02 0.05 0.01 -0.01 -0.01 -0.03 0.07 0.03 0.04 -0.08 0.03 -0.03 0.08 0.02 0.02 -0.06 0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.02 0.00 -0.05 -0.00 -0.01 0.02 -0.00 -0.03 -0.09 -0.00 -0.01 0.01 -0.01 0.04 0.04 0.01 -0.01 0.05 -0.00 -0.00 -0.04 -0.00 -0.00 0.03 -0.01 0.02 0.06 0.01 0.03 0.11 -0.02 0.07 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