Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 330.25389999999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0333,-1.3779,.9576;2.9612,1.86,.5469;4.4003,-2.8645,1.2871;2.8989,-2.3557,2.925;-2.0918,1.3415,2.0518;2.2719,-.1526,1.5667;-.2201,1.6559,.7188;-3.6246,2.7434,.2936;.9018,-.2159,2.0774;1.5581,-1.7899,-.0271;2.7656,-1.2568,.7763;.7759,1.2766,1.7302;2.211,1.1543,1.1818;1.5995,-3.3006,-.2788;1.4417,-1.0635,-1.3778;3.3321,-2.2009,1.793;-1.593,1.6556,.9715;-2.4302,2.0838,-.2263;-2.7562,.8726,-1.0354;-3.5137,-.22,-.3189;-2.3963,.7612,-2.3264;-2.7034,-.4387,-3.1754;-3.8204,-1.418,-1.17;-3.4557,-1.5169,-2.4555;.8451,-.458,3.1423;3.5676,-.8895,.125;.7259,1.9354,2.6056;.7456,-3.6302,-.883;2.5083,-3.5772,-.8255;1.5818,-3.879,.6516;.5608,-1.3953,-1.9404;1.3752,.0235,-1.2686;2.3197,-1.2712,-2.0006;.0897,1.9291,-.2108;-1.8687,2.8184,-.8154;-4.4712,.1691,.0461;-2.9525,-.5779,.5486;-3.3587,3.6064,.7675;-4.0743,2.1648,1.0023;-1.8502,1.568,-2.8084;-1.7619,-.8551,-3.5509;-3.2903,-.1165,-4.043;-4.3643,-2.2372,-.7082;-3.71,-2.4136,-3.0132;-4.4313,3.0429,-.2353; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 34 18 38 39 45 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 23 36 37 22 40 24 41 42 24 43 44 1.8327 1.8613 1.2099 1.3555 1.222 1.2306 1.4636 1.4449 1.3638 1.4692 1.396 1.0173 1.4602 1.0198 1.0194 1.01 1.5375 1.0935 1.5452 1.5321 1.5381 1.4986 1.0964 1.5412 1.0968 1.0967 1.0961 1.0956 1.0966 1.0945 1.0964 1.5228 1.4926 1.0963 1.5103 1.3449 1.5012 1.0961 1.0934 1.5016 1.0869 1.499 1.0958 1.0958 1.3399 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 12 12 17 18 18 18 38 38 39 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 19 23 23 36 19 19 22 21 21 21 24 24 41 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 11 13 13 17 34 34 38 39 45 39 45 45 6 12 25 12 25 25 11 14 15 14 15 15 10 16 26 16 26 26 9 13 27 13 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 7 18 18 17 19 35 19 35 35 20 21 21 23 36 37 36 37 37 22 40 40 24 41 42 41 42 42 24 43 43 23 44 44 94.3221 118.5379 95.6303 126.3884 122.8229 119.472 117.7046 109.5359 110.6028 126.9311 105.7982 101.5751 100.3776 104.9407 116.0188 115.4733 87.4711 113.4508 115.5052 106.7827 109.1015 107.3384 113.8636 110.6595 108.8732 106.3227 103.8586 108.5974 115.5138 112.227 109.7243 117.4912 114.0047 111.3116 85.8183 113.9882 111.968 132.7913 135.8738 90.9865 111.4564 110.6746 112.3707 107.153 107.2609 107.6824 111.6231 112.7059 110.4126 107.636 107.1283 107.063 124.2678 110.6818 125.0503 123.8892 122.643 113.4677 107.2604 112.3871 107.9141 108.5593 109.2441 111.3593 116.0688 121.9486 121.9826 114.2615 109.8346 110.837 107.0772 107.0616 107.4764 123.6575 119.9104 116.4321 113.9456 108.7613 108.7971 108.8117 108.8405 107.4937 123.176 117.5866 119.2374 122.9768 117.6905 119.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 34 34 34 12 12 34 34 38 38 38 39 39 39 45 45 45 1 1 1 6 6 6 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 26 26 7 7 9 9 27 27 5 5 5 7 7 7 8 8 17 17 35 35 18 18 18 21 21 21 18 18 20 20 19 19 36 36 37 37 19 19 19 40 40 40 21 21 41 41 42 42 20 20 43 43 1 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 6 12 25 11 14 15 1 12 25 1 12 25 10 16 26 10 16 26 2 12 2 12 9 13 27 9 13 27 5 18 5 18 17 19 35 17 19 35 17 19 35 7 13 27 7 13 27 7 13 27 6 16 26 6 16 26 6 16 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 8 19 35 8 19 35 20 21 20 21 20 21 23 36 37 23 36 37 22 40 22 40 24 43 24 43 24 43 24 41 42 24 41 42 23 44 23 44 23 44 22 44 22 44 3.7468 98.3031 -121.9406 13.437 136.9154 -105.2619 -23.2225 -139.497 103.7169 113.8479 -2.4266 -119.2127 33.9626 -88.3491 154.9213 -88.6865 149.0018 32.2723 -171.4324 2.4189 -39.4436 134.4077 73.58 171.7291 -60.4428 -106.1704 -8.0213 119.8067 0.0003 -179.959 179.7549 -0.2044 65.7171 -175.0444 -51.8742 -50.5149 68.7235 -168.1063 -172.0704 -52.8319 70.3382 11.6855 -103.261 144.5284 117.0891 2.1426 -110.068 -128.058 116.9955 4.785 -26.8686 87.7342 -145.4664 -147.344 -32.7412 94.0582 89.6432 -155.754 -28.9546 62.9802 -177.8753 -57.4524 -177.8544 -58.71 61.7129 -53.8717 65.2727 -174.3044 -61.0564 60.2185 179.8951 -177.2237 -55.9488 63.7278 56.9146 178.1896 -62.1339 -147.1401 32.7309 96.8516 -83.2773 -31.2017 148.6694 52.9194 -120.5986 171.2204 -2.2975 -74.5713 111.9108 31.058 -90.6117 147.7778 -148.9822 89.3482 -32.2624 -59.6432 120.3634 58.8336 -121.1599 179.1396 -0.8539 179.9863 59.6553 -58.9569 -0.0203 -120.3513 121.0365 179.9747 0.0831 -0.0183 -179.9099 0.0373 -179.9901 121.8945 -58.1329 -123.0871 56.8855 0.0401 -121.5253 121.6686 179.9351 58.3697 -58.4363 -0.0229 179.9955 121.5146 -58.4671 -121.6275 58.3909 -0.0153 179.966 -179.9875 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00126 0.00286 0.00330 0.00376 0.00379 0.00551 0.00741 0.00784 0.00911 0.00970 0.01143 0.01328 0.01523 0.01625 0.01662 0.01834 0.01919 0.02050 0.02376 0.03355 0.03727 0.03970 0.04179 0.04272 0.04415 0.04771 0.04789 0.05084 0.05215 0.05402 0.05507 0.05568 0.05611 0.05647 0.05751 0.05880 0.06087 0.06536 0.06611 0.06721 0.07077 0.07169 0.07447 0.07695 0.08086 0.08629 0.09135 0.10203 0.10382 0.10735 0.11162 0.11581 0.12579 0.14292 0.14773 0.15825 0.15878 0.15939 0.15949 0.15997 0.16000 0.16007 0.16018 0.16064 0.16105 0.16370 0.16576 0.17690 0.18515 0.19657 0.21520 0.21568 0.21788 0.21976 0.22384 0.22964 0.23374 0.23985 0.24207 0.24762 0.25390 0.25889 0.26692 0.27285 0.27665 0.28536 0.28839 0.29497 0.30704 0.31399 0.31834 0.32172 0.32246 0.32514 0.33679 0.34035 0.34049 0.34064 0.34089 0.34102 0.34126 0.34151 0.34182 0.34207 0.34243 0.34335 0.34354 0.34458 0.34774 0.34836 0.35198 0.35250 0.35259 0.36906 0.38403 0.41839 0.44502 0.45580 0.45959 0.46559 0.47166 0.49465 0.53397 0.56911 0.58586 0.90850 0.91410 0.99919 -1.08044024e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.49515 3.59055 2.29239 2.37250 2.37773 2.33225 2.75949 2.75511 2.60802 2.71752 2.53534 1.91960 2.86434 1.93062 1.96657 1.93290 2.95160 2.05476 2.98519 2.89698 2.90400 2.95549 2.06462 2.95364 2.06187 2.06763 2.06743 2.06211 2.06726 2.06535 2.07201 2.93603 2.85079 2.06421 2.86493 2.53411 2.84735 2.08347 2.07930 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-2.01566 0.20245 2.32065 -1.86860 -0.54952 -2.63026 1.56258 1.91271 -0.16803 -2.25838 0.71857 -1.44437 2.74777 -1.45177 2.66847 0.57743 -2.94593 0.16790 -0.63304 2.48078 2.65201 -1.92471 0.35592 -0.51039 1.19607 -2.80649 -0.02462 3.07831 3.13825 -0.04201 2.37536 -1.69474 0.41244 0.27250 2.48558 -1.69042 -1.77720 0.43588 2.54307 0.34780 -1.70307 2.60384 2.19939 0.14852 -1.82775 -2.02835 2.20396 0.22769 -0.50586 1.63412 -2.53000 -2.56709 -0.42711 1.69196 1.54873 -2.59447 -0.47541 1.12751 -3.07284 -0.98471 -3.12578 -1.04293 1.04520 -0.95501 1.12784 -3.06722 -0.99621 1.11633 -3.07576 -3.00849 -0.89595 1.19514 1.07731 -3.09334 -1.00224 -2.56256 0.60556 1.63895 -1.47612 -0.47807 2.69005 0.89510 -2.21737 2.95527 -0.15720 -1.34680 1.82392 -0.20042 -2.38754 1.75286 2.97741 0.79030 -1.35249 -1.09305 2.08577 1.00481 -2.09957 3.12005 0.01568 -3.07625 1.07407 -0.93223 0.02665 -2.10621 2.17068 3.09809 -0.03794 -0.00462 -3.14065 -0.02442 3.11852 2.13173 -1.00851 -2.17107 0.97187 -0.02034 -2.17474 2.13160 3.11584 0.96144 -1.01541 0.02277 -3.11899 2.16508 -0.97668 -2.11652 1.02491 -0.00016 -3.14158 3.14003 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000094 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.244807e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 34 18 38 39 45 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 23 36 37 22 40 24 41 42 24 43 44 1.8496 1.9 1.2131 1.2555 1.2582 1.2342 1.4603 1.4579 1.3801 1.438 1.3416 1.0158 1.5157 1.0216 1.0407 1.0228 1.5619 1.0873 1.5797 1.533 1.5367 1.564 1.0925 1.563 1.0911 1.0941 1.094 1.0912 1.0939 1.0929 1.0965 1.5537 1.5086 1.0923 1.5161 1.341 1.5068 1.1025 1.1003 1.5001 1.0883 1.5038 1.1007 1.1012 1.3337 1.0872 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 12 12 17 18 18 18 38 38 39 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 19 23 23 36 19 19 22 21 21 21 24 24 41 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 11 13 13 17 34 34 38 39 45 39 45 45 6 12 25 12 25 25 11 14 15 14 15 15 10 16 26 16 26 26 9 13 27 13 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 7 18 18 17 19 35 19 35 35 20 21 21 23 36 37 36 37 37 22 40 40 24 41 42 41 42 42 24 43 43 23 44 44 94.062 117.1678 94.7675 130.6774 122.9555 117.3561 119.6777 112.471 105.389 112.4448 110.5214 107.9159 108.0176 104.8507 118.5975 109.9639 88.4341 115.2109 117.4302 105.2402 108.301 109.1461 113.218 110.5462 110.1883 105.6154 111.5656 108.2606 113.6389 108.6857 108.8956 117.6339 117.0917 108.9375 83.9983 113.9132 113.6406 132.9219 135.7316 91.3233 110.6827 109.4699 111.1919 108.3275 108.7752 108.3163 111.0492 111.9726 109.5341 108.1728 107.9584 108.0222 128.8907 114.8799 116.2083 125.2319 119.3947 115.337 103.8787 113.5697 106.0938 115.9199 106.8554 109.8279 118.3778 118.9399 122.646 112.9176 110.9882 109.9477 108.5918 109.677 104.3623 124.077 119.4256 116.4967 113.1372 109.1949 109.0903 110.4476 110.3986 104.1805 123.8794 116.0128 120.1077 123.3131 116.8195 119.8674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 34 34 34 12 12 34 34 38 38 38 39 39 39 45 45 45 1 1 1 6 6 6 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 26 26 7 7 9 9 27 27 5 5 5 7 7 7 8 8 17 17 35 35 18 18 18 21 21 21 18 18 20 20 19 19 36 36 37 37 19 19 19 40 40 40 21 21 41 41 42 42 20 20 43 1 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 6 12 25 11 14 15 1 12 25 1 12 25 10 16 26 10 16 26 2 12 2 12 9 13 27 9 13 27 5 18 5 18 17 19 35 17 19 35 17 19 35 7 13 27 7 13 27 7 13 27 6 16 26 6 16 26 6 16 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 8 19 35 8 19 35 20 21 20 21 20 21 23 36 37 23 36 37 22 40 22 40 24 43 24 43 24 43 24 41 42 24 41 42 23 44 23 44 23 44 22 44 22 8.9248 105.3758 -115.489 11.5995 132.9638 -107.0626 -31.4851 -150.7029 89.5291 109.5904 -9.6274 -129.3954 41.1712 -82.7562 157.4357 -83.1802 152.8924 33.0843 -168.7894 9.6197 -36.2707 142.1383 151.9499 -110.2772 20.3934 -29.2431 68.5297 -160.7997 -1.4112 176.3735 179.8084 -2.4069 136.0991 -97.1002 23.6324 15.614 142.4147 -96.8527 -101.825 24.9757 145.7083 19.9273 -97.5789 149.1893 126.0156 8.5094 -104.7224 -116.2161 126.2777 13.0459 -28.9835 93.6284 -144.9583 -147.0833 -24.4714 96.9419 88.7357 -148.6524 -27.2391 64.6013 -176.0607 -56.4196 -179.0938 -59.7558 59.8853 -54.7179 64.6202 -175.7388 -57.0785 63.9612 -176.2278 -172.3739 -51.3342 68.4767 61.7253 -177.235 -57.4241 -146.8237 34.696 93.9051 -84.5752 -27.391 154.1287 51.2852 -127.0457 169.3243 -9.0066 -77.166 104.5031 -11.4843 -136.797 100.4303 170.5925 45.2798 -77.4929 -62.626 119.5067 57.5722 -120.2951 178.7666 0.8993 -176.2556 61.5405 -53.4121 1.5277 -120.6762 124.3712 177.5069 -2.1743 -0.2646 -179.9458 -1.3997 178.6776 122.1387 -57.784 -124.3939 55.6834 -1.1659 -124.6038 122.1313 178.5238 55.0859 -58.179 1.3053 -178.7045 124.0503 -55.9594 -121.267 58.7233 -0.009 -179.999 179.9107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 330.25389999999976 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0.007078135 0.006070061 -0.006310431 0.012147271 0.000097672 0.001314059 -0.000123899 0.001570286 0.001087029 -0.005747273 0.002784909 0.000842813 -0.005109663 -0.000305101 0.001015368 0.002476482 0.000721269 -0.000049632 -0.001797925 0.000419577 -0.003548373 -0.032835541 0.104206233 0.016561892 3 -1485.69939438 PT129408.100S 2021-10-11T20:07:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O N N N 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 0.061764 -0.517643 -0.749981 -0.602264 -0.540312 -0.404129 -0.542279 -0.494709 -0.045146 -0.131087 0.007994 -0.019273 0.552325 -0.300289 -0.301328 0.535452 0.653088 -0.170224 0.154837 -0.275501 -0.116623 -0.248699 -0.083662 -0.082634 0.157263 0.131112 0.160700 0.111481 0.120209 0.120111 0.121870 0.103556 0.117894 0.309229 0.199602 0.125393 0.154378 0.383658 0.366280 0.117449 0.140307 0.138679 0.099774 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1.10481 1.11382 1.12740 1.14382 1.15160 1.15988 1.17504 1.18272 1.20666 1.21578 1.23697 1.24377 1.25212 1.28811 1.29005 1.31206 1.32404 1.34352 1.35817 1.37268 1.38056 1.39043 1.39744 1.41067 1.43283 1.45606 1.46062 1.47081 1.48835 1.50477 1.51905 1.54523 1.56041 1.56698 1.60243 1.61300 1.62096 1.63220 1.63608 1.67530 1.67745 1.69401 1.70004 1.71062 1.71701 1.72704 1.73317 1.74791 1.75149 1.76594 1.77270 1.78484 1.79136 1.80212 1.80876 1.81273 1.81505 1.82311 1.82606 1.83245 1.84863 1.85087 1.85647 1.85954 1.86588 1.87959 1.88753 1.88845 1.89882 1.90393 1.91213 1.91610 1.92885 1.93505 1.93641 1.95848 1.96344 1.97567 1.98465 1.99121 2.00010 2.01923 2.02661 2.03706 2.04572 2.05107 2.05135 2.07769 2.08766 2.09830 2.09953 2.10809 2.11598 2.12596 2.13064 2.13351 2.14787 2.15292 2.16101 2.16754 2.17831 2.17974 2.18808 2.19456 2.20655 2.22699 2.24180 2.24546 2.25115 2.25496 2.27179 2.27997 2.28967 2.31313 2.32792 2.36557 2.36666 2.37440 2.38825 2.39744 2.41851 2.42746 2.43328 2.43825 2.45207 2.46394 2.46793 2.47411 2.48763 2.49636 2.50716 2.51608 2.51837 2.52401 2.54669 2.55004 2.56581 2.57442 2.58120 2.58680 2.60587 2.61342 2.62827 2.63280 2.64176 2.64439 2.65526 2.66220 2.67283 2.68157 2.69690 2.71031 2.71285 2.72562 2.73377 2.74689 2.75544 2.76906 2.77188 2.80030 2.80703 2.80999 2.82408 2.82932 2.84244 2.85707 2.86383 2.87658 2.89090 2.89552 2.90369 2.91638 2.92776 2.93337 2.96136 2.98040 2.98377 2.98666 3.04236 3.05478 3.07369 3.08972 3.11763 3.16075 3.16283 3.20055 3.20643 3.21532 3.24196 3.26398 3.28270 3.30416 3.31197 3.32993 3.35402 3.40733 3.41346 3.41989 3.43016 3.43651 3.45322 3.45839 3.46360 3.47850 3.50349 3.52625 3.63660 3.93461 3.96945 4.03065 4.14103 4.15111 4.17150 4.18485 4.21483 4.23354 4.30175 4.33322 4.38750 4.43023 4.45064 4.48408 4.51028 4.54161 4.55933 4.58849 4.67273 4.72042 4.79812 4.81149 4.90158 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 S O O O O N N N 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 0.020153 -0.524968 -0.658062 -0.647593 -0.556300 -0.408849 -0.497997 -0.518866 -0.055159 -0.118582 -0.006399 -0.048783 0.586953 -0.302873 -0.301619 0.538398 0.646616 -0.154183 0.117650 -0.266354 -0.114910 -0.250080 -0.079851 -0.078559 0.161781 0.117949 0.173066 0.111355 0.121371 0.123016 0.117523 0.114343 0.119451 0.305657 0.213158 0.131208 0.140296 0.381776 0.367246 0.122666 0.141107 0.141538 0.102943 0.101735 0.371032 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -30.4295 19.7833 -14.5097 39.0879 -155.8550 -148.7106 -164.3178 -5.5373 -33.1317 23.0536 0.4394 7.5839 -8.0233 -5.5373 -33.1317 23.0536 -458.6772 389.9679 -213.0974 -279.4388 357.3308 -198.5662 -101.0330 122.7533 -166.6270 115.1566 -7392.4746 -3087.8286 -2437.4553 1416.6014 -1729.4463 993.5197 316.5562 -1205.4037 342.2534 -1678.5544 -1813.6598 -1199.7038 472.0873 -647.2637 700.3536 0 -1485.6993944 6.769E-9 2.018E-6 0.3267061,5.6384307,-5.9651368,-4.1168801,-24.6326204,17.1397626 C01 [X(C16H21N3O4S1)] -11.9718877 7.7833613 -5.7085511 -0.000000939 -0.000000197 0.000001217 0.000002216 -0.000000974 -0.000003908 -0.000000444 -0.000001693 -0.000000807 0.000000123 0.000000848 0.000000584 0.000003438 0.000002828 -0.000002199 0.000001014 0.000000049 -0.000001505 0.000001468 0.000000984 -0.000001142 0.000002593 0.000002382 -0.000001731 0.000000692 0.000001047 -0.000000126 -0.000001320 -0.000002057 -0.000000049 0.000000006 -0.000001328 -0.000001070 0.000001850 0.000001401 -0.000001216 0.000001791 0.000000029 -0.000002569 -0.000002537 -0.000002631 0.000001176 -0.000001466 -0.000003457 -0.000001036 -0.000000269 -0.000000671 -0.000000306 0.000002285 0.000001780 -0.000001487 0.000001670 0.000001140 -0.000001335 0.000000364 0.000000900 0.000000471 0.000000261 0.000002533 0.000001811 -0.000000666 -0.000000516 0.000000580 -0.000002067 -0.000000974 0.000001956 -0.000001088 0.000002080 0.000003437 -0.000002178 0.000000550 0.000003517 0.000000967 0.000002229 0.000000685 0.000000173 -0.000002278 -0.000002271 0.000002699 0.000002564 -0.000001558 -0.000003407 -0.000003143 0.000001934 -0.000002713 -0.000003629 0.000000543 -0.000002477 -0.000001637 0.000002005 -0.000002253 -0.000003848 -0.000000281 -0.000000581 -0.000003079 -0.000001937 -0.000001706 -0.000004540 -0.000001663 0.000000413 0.000000192 -0.000000451 0.000001564 -0.000000046 -0.000002239 0.000000933 0.000003520 0.000001864 0.000000618 0.000003001 0.000001804 0.000002838 0.000001826 -0.000002335 0.000003613 0.000003000 -0.000002210 -0.000000552 -0.000001558 -0.000000690 -0.000002720 -0.000001969 0.000002038 -0.000002385 -0.000001422 0.000002005 -0.000001256 0.000003110 0.000004512 -0.000003120 0.000000372 0.000004641 0.000002553 0.000003283 -0.000000657 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4156,-1.9567,.3053;2.3906,1.8138,1.0215;4.7037,-2.789,1.9353;2.681,-2.8205,2.9603;-1.6717,2.7321,1.82;2.0489,-.438,1.7066;-.7274,.9775,.696;-3.4692,3.3166,.0841;.6609,-.8835,1.7916;2.258,-1.9665,-.1591;3.0042,-1.3501,1.0893;.2206,.613,1.714;1.731,.8708,1.4053;2.6715,-3.4123,-.4572;2.4691,-1.0875,-1.4018;3.5152,-2.4223,2.1068;-1.5795,2.0055,.8266;-2.4658,2.2965,-.4159;-3.1019,1.0942,-1.0683;-3.998,.2073,-.2262;-2.8204,.8276,-2.352;-3.3444,-.3641,-3.0974;-4.4947,-1.0032,-.9734;-4.2054,-1.2594,-2.2499;.4058,-1.4346,2.6936;3.8559,-.765,.7342;-.1078,1.0275,2.6684;2.143,-3.7918,-1.3368;3.7462,-3.4499,-.6588;2.4584,-4.0662,.3899;1.8494,-1.4304,-2.2356;2.2287,-.0393,-1.207;3.5183,-1.1422,-1.7156;-.7251,.4318,-.1608;-1.8359,2.8202,-1.1385;-4.8684,.7694,.1506;-3.4646,-.111,.682;-3.6115,4.0814,-.5782;-3.0754,3.6764,.9776;-2.1696,1.5001,-2.9074;-2.4982,-.9292,-3.517;-3.9031,-.0188,-3.9813;-5.1245,-1.6865,-.4092;-4.5997,-2.1542,-2.7253;-4.3817,2.9007,.2853; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4156,-1.9567,.3053;2.3906,1.8138,1.0215;4.7037,-2.789,1.9353;2.681,-2.8205,2.9603;-1.6717,2.7321,1.82;2.0489,-.438,1.7066;-.7274,.9775,.696;-3.4692,3.3166,.0841;.6609,-.8835,1.7916;2.258,-1.9665,-.1591;3.0042,-1.3501,1.0893;.2206,.613,1.714;1.731,.8708,1.4053;2.6715,-3.4123,-.4572;2.4691,-1.0875,-1.4018;3.5152,-2.4223,2.1068;-1.5795,2.0055,.8266;-2.4658,2.2965,-.4159;-3.1019,1.0942,-1.0683;-3.998,.2073,-.2262;-2.8204,.8276,-2.352;-3.3444,-.3641,-3.0974;-4.4947,-1.0032,-.9734;-4.2054,-1.2594,-2.2499;.4058,-1.4346,2.6936;3.8559,-.765,.7342;-.1078,1.0275,2.6684;2.143,-3.7918,-1.3368;3.7462,-3.4499,-.6588;2.4584,-4.0662,.3899;1.8494,-1.4304,-2.2356;2.2287,-.0393,-1.207;3.5183,-1.1422,-1.7156;-.7251,.4318,-.1608;-1.8359,2.8202,-1.1385;-4.8684,.7694,.1506;-3.4646,-.111,.682;-3.6115,4.0814,-.5782;-3.0754,3.6764,.9776;-2.1696,1.5001,-2.9074;-2.4982,-.9292,-3.517;-3.9031,-.0188,-3.9813;-5.1245,-1.6865,-.4092;-4.5997,-2.1542,-2.7253;-4.3817,2.9007,.2853; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 34 18 38 39 45 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 23 36 37 22 40 24 41 42 24 43 44 1.8496 1.9 1.2131 1.2555 1.2582 1.2342 1.4603 1.4579 1.3801 1.438 1.3416 1.0158 1.5157 1.0216 1.0407 1.0228 1.5619 1.0873 1.5797 1.533 1.5367 1.564 1.0925 1.563 1.0911 1.0941 1.094 1.0912 1.0939 1.0929 1.0965 1.5537 1.5086 1.0923 1.5161 1.341 1.5068 1.1025 1.1003 1.5001 1.0883 1.5038 1.1007 1.1012 1.3337 1.0872 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 11 12 12 17 18 18 18 38 38 39 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 19 23 23 36 19 19 22 21 21 21 24 24 41 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 11 13 13 17 34 34 38 39 45 39 45 45 6 12 25 12 25 25 11 14 15 14 15 15 10 16 26 16 26 26 9 13 27 13 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 7 18 18 17 19 35 19 35 35 20 21 21 23 36 37 36 37 37 22 40 40 24 41 42 41 42 42 24 43 43 23 44 44 94.062 117.1678 94.7675 130.6774 122.9555 117.3561 119.6777 112.471 105.389 112.4448 110.5214 107.9159 108.0176 104.8507 118.5975 109.9639 88.4341 115.2109 117.4302 105.2402 108.301 109.1461 113.218 110.5462 110.1883 105.6154 111.5656 108.2606 113.6389 108.6857 108.8956 117.6339 117.0917 108.9375 83.9983 113.9132 113.6406 132.9219 135.7316 91.3233 110.6827 109.4699 111.1919 108.3275 108.7752 108.3163 111.0492 111.9726 109.5341 108.1728 107.9584 108.0222 128.8907 114.8799 116.2083 125.2319 119.3947 115.337 103.8787 113.5697 106.0938 115.9199 106.8554 109.8279 118.3778 118.9399 122.646 112.9176 110.9882 109.9477 108.5918 109.677 104.3623 124.077 119.4256 116.4967 113.1372 109.1949 109.0903 110.4476 110.3986 104.1805 123.8794 116.0128 120.1077 123.3131 116.8195 119.8674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 34 34 34 12 12 34 34 38 38 38 39 39 39 45 45 45 1 1 1 6 6 6 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 26 26 7 7 9 9 27 27 5 5 5 7 7 7 8 8 17 17 35 35 18 18 18 21 21 21 18 18 20 20 19 19 36 36 37 37 19 19 19 40 40 40 21 21 41 41 42 42 20 20 43 43 1 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 6 12 25 11 14 15 1 12 25 1 12 25 10 16 26 10 16 26 2 12 2 12 9 13 27 9 13 27 5 18 5 18 17 19 35 17 19 35 17 19 35 7 13 27 7 13 27 7 13 27 6 16 26 6 16 26 6 16 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 8 19 35 8 19 35 20 21 20 21 20 21 23 36 37 23 36 37 22 40 22 40 24 43 24 43 24 43 24 41 42 24 41 42 23 44 23 44 23 44 22 44 22 44 8.9248 105.3758 -115.489 11.5995 132.9638 -107.0626 -31.4851 -150.7029 89.5291 109.5904 -9.6274 -129.3954 41.1712 -82.7562 157.4357 -83.1802 152.8924 33.0843 -168.7894 9.6197 -36.2707 142.1383 151.9499 -110.2772 20.3934 -29.2431 68.5297 -160.7997 -1.4112 176.3735 179.8084 -2.4069 136.0991 -97.1002 23.6324 15.614 142.4147 -96.8527 -101.825 24.9757 145.7083 19.9273 -97.5789 149.1893 126.0156 8.5094 -104.7224 -116.2161 126.2777 13.0459 -28.9835 93.6284 -144.9583 -147.0833 -24.4714 96.9419 88.7357 -148.6524 -27.2391 64.6013 -176.0607 -56.4196 -179.0938 -59.7558 59.8853 -54.7179 64.6202 -175.7388 -57.0785 63.9612 -176.2278 -172.3739 -51.3342 68.4767 61.7253 -177.235 -57.4241 -146.8237 34.696 93.9051 -84.5752 -27.391 154.1287 51.2852 -127.0457 169.3243 -9.0066 -77.166 104.5031 -11.4843 -136.797 100.4303 170.5925 45.2798 -77.4929 -62.626 119.5067 57.5722 -120.2951 178.7666 0.8993 -176.2556 61.5405 -53.4121 1.5277 -120.6762 124.3712 177.5069 -2.1743 -0.2646 -179.9458 -1.3997 178.6776 122.1387 -57.784 -124.3939 55.6834 -1.1659 -124.6038 122.1313 178.5238 55.0859 -58.179 1.3053 -178.7045 124.0503 -55.9594 -121.267 58.7233 -0.009 -179.999 179.9107 -0.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00126 0.00252 0.00321 0.00339 0.00354 0.00427 0.00504 0.00613 0.00683 0.00758 0.01070 0.01348 0.01375 0.01442 0.01548 0.01662 0.01771 0.01875 0.02102 0.02562 0.03474 0.03559 0.03773 0.03920 0.04294 0.04497 0.04546 0.04564 0.04584 0.04613 0.04655 0.04714 0.04755 0.04798 0.04845 0.05045 0.05052 0.05187 0.05479 0.05649 0.05950 0.06242 0.06319 0.06568 0.07706 0.07892 0.08185 0.08242 0.08777 0.09615 0.09854 0.10399 0.10472 0.11520 0.11923 0.11937 0.12194 0.12286 0.12439 0.12677 0.12755 0.13631 0.13978 0.14141 0.14829 0.14855 0.15492 0.15938 0.16176 0.16192 0.16761 0.16865 0.17275 0.18223 0.18304 0.18843 0.19068 0.19591 0.20239 0.21127 0.21475 0.22469 0.22953 0.23616 0.25780 0.25964 0.26666 0.26728 0.26897 0.27505 0.29573 0.29869 0.30631 0.30829 0.31107 0.31513 0.31768 0.32891 0.32992 0.33466 0.33649 0.33848 0.33920 0.34004 0.34179 0.34273 0.34646 0.34708 0.34759 0.34792 0.35035 0.35591 0.35599 0.35754 0.35800 0.36796 0.38247 0.42128 0.43706 0.44440 0.44981 0.52652 0.56076 0.58476 0.62895 0.75873 0.78843 0.84541 Angle between quadratic step and forces= 80.81 degrees. 1 2 0.00000692 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.49515 3.59055 2.29239 2.37250 2.37773 2.33225 2.75949 2.75511 2.60802 2.71752 2.53534 1.91960 2.86434 1.93062 1.96657 1.93290 2.95160 2.05476 2.98519 2.89698 2.90400 2.95549 2.06462 2.95364 2.06187 2.06763 2.06743 2.06211 2.06726 2.06535 2.07201 2.93603 2.85079 2.06421 2.86493 2.53411 2.84735 2.08347 2.07930 2.83470 2.05653 2.84170 2.08005 2.08093 2.52031 2.05446 2.05470 1.64169 2.04496 1.65400 2.28075 2.14598 2.04825 2.08877 1.96299 1.83939 1.96253 1.92896 1.88349 1.88526 1.82999 2.06992 1.91923 1.54347 2.01081 2.04954 1.83679 1.89021 1.90496 1.97603 1.92939 1.92315 1.84334 1.94719 1.88950 1.98337 1.89692 1.90059 2.05310 2.04364 1.90132 1.46605 1.98816 1.98340 2.31992 2.36896 1.59389 1.93178 1.91061 1.94066 1.89067 1.89849 1.89048 1.93817 1.95429 1.91173 1.88797 1.88423 1.88534 2.24957 2.00503 2.02822 2.18571 2.08383 2.01301 1.81302 1.98217 1.85169 2.02318 1.86498 1.91686 2.06608 2.07589 2.14058 1.97078 1.93711 1.91895 1.89528 1.91422 1.82146 2.16555 2.08437 2.03325 1.97462 1.90581 1.90399 1.92768 1.92682 1.81829 2.16210 2.02481 2.09627 2.15222 2.03888 2.09208 0.15577 1.83916 -2.01566 0.20245 2.32066 -1.86859 -0.54952 -2.63026 1.56258 1.91271 -0.16803 -2.25838 0.71857 -1.44437 2.74777 -1.45177 2.66848 0.57743 -2.94593 0.16789 -0.63304 2.48078 2.65203 -1.92470 0.35593 -0.51039 1.19607 -2.80648 -0.02463 3.07830 3.13825 -0.04201 2.37538 -1.69472 0.41246 0.27252 2.48560 -1.69040 -1.77718 0.43591 2.54309 0.34780 -1.70307 2.60384 2.19939 0.14852 -1.82775 -2.02835 2.20396 0.22769 -0.50586 1.63412 -2.53000 -2.56709 -0.42711 1.69195 1.54873 -2.59447 -0.47541 1.12751 -3.07284 -0.98471 -3.12578 -1.04293 1.04520 -0.95501 1.12783 -3.06722 -0.99621 1.11633 -3.07576 -3.00849 -0.89595 1.19514 1.07731 -3.09333 -1.00224 -2.56256 0.60556 1.63895 -1.47612 -0.47806 2.69005 0.89510 -2.21737 2.95527 -0.15720 -1.34680 1.82392 -0.20044 -2.38756 1.75284 2.97740 0.79028 -1.35251 -1.09303 2.08579 1.00482 -2.09955 3.12006 0.01570 -3.07624 1.07408 -0.93222 0.02666 -2.10620 2.17069 3.09808 -0.03795 -0.00462 -3.14065 -0.02443 3.11851 2.13172 -1.00852 -2.17108 0.97186 -0.02035 -2.17475 2.13159 3.11583 0.96143 -1.01542 0.02278 -3.11898 2.16509 -0.97668 -2.11651 1.02491 -0.00016 -3.14158 3.14003 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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2.95160 2.05476 2.98519 2.89698 2.90400 2.95549 2.06462 2.95364 2.06187 2.06763 2.06743 2.06211 2.06726 2.06535 2.07201 2.93603 2.85079 2.06421 2.86493 2.53411 2.84735 2.08347 2.07930 2.83470 2.05653 2.84170 2.08005 2.08093 2.52031 2.05446 2.05470 1.64169 2.04496 1.65401 2.28075 2.14598 2.04825 2.08877 1.96299 1.83939 1.96253 1.92896 1.88349 1.88526 1.82999 2.06992 1.91923 1.54347 2.01081 2.04954 1.83679 1.89021 1.90496 1.97603 1.92939 1.92315 1.84334 1.94719 1.88950 1.98337 1.89692 1.90059 2.05310 2.04364 1.90132 1.46605 1.98816 1.98340 2.31992 2.36896 1.59389 1.93178 1.91061 1.94066 1.89067 1.89849 1.89048 1.93817 1.95429 1.91173 1.88797 1.88423 1.88534 2.24957 2.00503 2.02822 2.18571 2.08383 2.01301 1.81303 1.98216 1.85169 2.02318 1.86498 1.91686 2.06608 2.07589 2.14058 1.97078 1.93711 1.91895 1.89529 1.91422 1.82146 2.16555 2.08437 2.03325 1.97462 1.90581 1.90399 1.92768 1.92682 1.81829 2.16210 2.02481 2.09627 2.15222 2.03888 2.09208 0.15577 1.83916 -2.01566 0.20245 2.32066 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-1.01541 0.02278 -3.11898 2.16508 -0.97668 -2.11651 1.02491 -0.00016 -3.14158 3.14003 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.038928e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 34 18 38 39 45 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 23 36 37 22 40 24 41 42 24 43 44 1.8496 1.9 1.2131 1.2555 1.2582 1.2342 1.4603 1.4579 1.3801 1.438 1.3416 1.0158 1.5157 1.0216 1.0407 1.0228 1.5619 1.0873 1.5797 1.533 1.5367 1.564 1.0925 1.563 1.0911 1.0941 1.094 1.0912 1.0939 1.0929 1.0965 1.5537 1.5086 1.0923 1.5161 1.341 1.5068 1.1025 1.1003 1.5001 1.0883 1.5038 1.1007 1.1012 1.3337 1.0872 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 12 12 17 18 18 18 38 38 39 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 19 23 23 36 19 19 22 21 21 21 24 24 41 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 11 13 13 17 34 34 38 39 45 39 45 45 6 12 25 12 25 25 11 14 15 14 15 15 10 16 26 16 26 26 9 13 27 13 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 7 18 18 17 19 35 19 35 35 20 21 21 23 36 37 36 37 37 22 40 40 24 41 42 41 42 42 24 43 43 23 44 44 94.062 117.1678 94.7675 130.6774 122.9555 117.3561 119.6777 112.471 105.389 112.4448 110.5214 107.9159 108.0176 104.8507 118.5975 109.9639 88.4341 115.2109 117.4302 105.2402 108.301 109.1461 113.218 110.5462 110.1883 105.6154 111.5656 108.2606 113.6389 108.6857 108.8956 117.6339 117.0917 108.9375 83.9983 113.9132 113.6406 132.9219 135.7316 91.3233 110.6827 109.4699 111.1919 108.3275 108.7752 108.3163 111.0492 111.9726 109.5341 108.1728 107.9584 108.0222 128.8907 114.8799 116.2083 125.2319 119.3947 115.337 103.8787 113.5697 106.0938 115.9199 106.8554 109.8279 118.3778 118.9399 122.646 112.9176 110.9882 109.9477 108.5918 109.677 104.3623 124.077 119.4256 116.4967 113.1372 109.1949 109.0903 110.4476 110.3986 104.1805 123.8794 116.0128 120.1077 123.3131 116.8195 119.8674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 34 34 34 12 12 34 34 38 38 38 39 39 39 45 45 45 1 1 1 6 6 6 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 26 26 7 7 9 9 27 27 5 5 5 7 7 7 8 8 17 17 35 35 18 18 18 21 21 21 18 18 20 20 19 19 36 36 37 37 19 19 19 40 40 40 21 21 41 41 42 42 20 20 43 1 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 6 12 25 11 14 15 1 12 25 1 12 25 10 16 26 10 16 26 2 12 2 12 9 13 27 9 13 27 5 18 5 18 17 19 35 17 19 35 17 19 35 7 13 27 7 13 27 7 13 27 6 16 26 6 16 26 6 16 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 8 19 35 8 19 35 20 21 20 21 20 21 23 36 37 23 36 37 22 40 22 40 24 43 24 43 24 43 24 41 42 24 41 42 23 44 23 44 23 44 22 44 22 8.9248 105.3758 -115.489 11.5995 132.9638 -107.0626 -31.4851 -150.7029 89.5291 109.5904 -9.6274 -129.3954 41.1712 -82.7562 157.4357 -83.1802 152.8924 33.0843 -168.7894 9.6197 -36.2707 142.1383 151.9499 -110.2772 20.3934 -29.2431 68.5297 -160.7997 -1.4112 176.3735 179.8084 -2.4069 136.0991 -97.1002 23.6324 15.614 142.4147 -96.8527 -101.825 24.9757 145.7083 19.9273 -97.5789 149.1893 126.0156 8.5094 -104.7224 -116.2161 126.2777 13.0459 -28.9835 93.6284 -144.9583 -147.0833 -24.4714 96.9419 88.7357 -148.6524 -27.2391 64.6013 -176.0607 -56.4196 -179.0938 -59.7558 59.8853 -54.7179 64.6202 -175.7388 -57.0785 63.9612 -176.2278 -172.3739 -51.3342 68.4767 61.7253 -177.235 -57.4241 -146.8237 34.696 93.9051 -84.5752 -27.391 154.1287 51.2852 -127.0457 169.3243 -9.0066 -77.166 104.5031 -11.4843 -136.797 100.4303 170.5925 45.2798 -77.4929 -62.626 119.5067 57.5722 -120.2951 178.7666 0.8993 -176.2556 61.5405 -53.4121 1.5277 -120.6762 124.3712 177.5069 -2.1743 -0.2646 -179.9458 -1.3997 178.6776 122.1387 -57.784 -124.3939 55.6834 -1.1659 -124.6038 122.1313 178.5238 55.0859 -58.179 1.3053 -178.7045 124.0503 -55.9594 -121.267 58.7233 -0.009 -179.999 179.9107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 45 45 45 1.00e+00 60 F 0.000000 4.316251 0.000000 4.662321 5.231781 0.000000 3.595399 5.031904 2.267807 0.000000 5.351216 4.240616 8.434536 7.146838 0.000000 2.633945 2.378336 3.553521 2.765474 4.889289 0.000000 3.173087 3.244525 6.724508 5.582899 2.287714 3.276071 0.000000 6.553486 6.121584 10.368291 9.152115 2.566308 6.868680 3.655592 0.000000 1.849556 3.295512 4.471642 3.032880 4.302848 1.460260 2.567324 6.133065 0.000000 1.900035 3.962608 3.323373 3.261770 6.437070 2.420936 4.279097 7.795550 2.743876 0.000000 2.771922 3.223565 2.382108 2.401532 6.249990 1.457943 4.415568 8.043229 2.490408 1.579696 0.000000 2.936999 2.574872 5.632107 4.404048 2.842977 2.108860 1.438048 4.856010 1.561917 3.783320 3.463027 0.000000 3.306800 1.213080 4.744674 4.116570 3.900619 1.380104 2.560899 5.896579 2.090943 3.282596 2.579394 1.563001 0.000000 2.790976 5.438513 3.200364 3.468414 7.861458 3.730431 5.670334 9.125750 3.936312 1.533014 2.599036 5.188881 4.764272 0.000000 2.808371 3.781061 4.361757 4.698553 6.489679 3.203215 4.345443 7.541074 3.675521 1.536728 2.561433 4.201936 3.501404 2.517476 0.000000 3.615210 4.515227 1.255474 1.258239 7.318094 2.499576 5.616837 9.263299 3.257986 2.631115 1.563980 4.496893 3.810521 2.875047 3.896946 0.000000 4.466683 3.979488 7.980939 6.781949 1.234172 4.462119 1.341645 2.416847 3.781177 5.610247 5.686810 2.442761 3.547127 7.005151 5.560970 6.870304 0.000000 5.187669 5.087542 9.098984 8.004445 2.412345 5.688975 2.449082 1.515742 4.976108 6.368091 6.744174 3.819341 4.791901 7.680070 6.064384 8.025168 1.553678 0.000000 4.854649 5.920513 9.221078 8.062008 3.615261 6.048004 2.960520 2.530202 5.123391 6.238810 6.922039 4.360290 5.433759 7.349454 5.992317 8.138396 2.595909 1.508571 0.000000 4.944193 6.704552 9.453517 7.995615 3.996611 6.380983 3.484313 3.169175 5.192950 6.623188 7.292931 4.661109 5.993609 7.591914 6.699406 8.294952 3.192313 2.597735 1.516055 0.000000 5.028422 6.285477 9.384683 8.473113 4.727771 6.464016 3.700446 3.542683 5.675967 6.197183 7.107087 5.081964 5.902063 7.192190 5.705214 8.401328 3.609806 2.455986 1.340995 2.508008 0.000000 5.315296 7.389049 9.796923 8.890128 6.046848 7.222948 4.799812 4.866690 6.341482 6.525895 7.668457 6.067443 6.896282 7.242459 6.098790 8.852902 4.911957 3.878254 2.510506 2.999518 1.500060 0.000000 5.162881 7.702073 9.811216 8.382528 5.452008 7.093699 4.571943 4.564058 5.851479 6.869454 7.785172 5.662942 6.923114 7.577940 6.977512 8.698306 4.559661 3.913460 2.519479 1.506751 2.838198 2.498599 0.000000 5.326249 7.978316 9.961285 8.775244 6.238220 7.446120 5.077265 5.189366 6.336862 6.829803 7.945878 6.229653 7.289665 7.425679 6.730398 8.940971 5.198058 4.362832 2.855413 2.507877 2.506832 1.503765 1.333689 0.000000 2.444675 4.157778 4.569588 2.677356 4.737127 2.160393 3.330567 6.663260 1.087333 3.442593 3.054952 2.277413 2.954765 4.355749 4.598946 3.314910 4.388785 5.642317 5.731530 5.533036 6.401831 6.981782 6.135787 6.762527 0.000000 3.665993 2.979938 2.501593 3.249746 6.630442 2.077854 4.903476 8.410639 3.367488 2.189743 1.092548 4.009242 2.764291 3.135294 2.567057 2.178627 6.101470 7.117496 7.424058 7.971872 7.525527 8.166127 8.526708 8.610080 4.023727 0.000000 3.842325 3.093914 6.184928 4.761237 2.464012 2.779231 2.068067 4.818504 2.238679 4.749301 4.222697 1.091097 2.236332 6.099665 5.261252 5.034180 2.552420 4.084545 4.788758 4.917861 5.709877 6.756967 6.052406 6.797809 2.515203 4.760756 0.000000 3.008094 6.086587 4.274311 4.438295 8.190203 4.529872 5.926079 9.167668 4.521322 2.175343 3.548244 5.692679 5.424895 1.094141 2.724706 3.951843 7.221311 7.691353 7.173218 7.412057 6.856020 6.705278 7.208893 6.895602 4.981880 4.047824 6.658415 0.000000 3.775217 5.689301 2.843048 3.824747 8.585765 4.188981 6.438214 9.919668 4.702126 2.159883 2.831190 5.879429 5.195211 1.094037 2.786415 2.959308 7.767347 8.465751 8.228833 8.575243 8.017743 8.108376 8.602213 8.399881 5.143762 3.026756 6.780184 1.773942 0.000000 2.937712 5.914216 3.010118 2.864992 8.082035 3.881399 5.973413 9.472879 3.914725 2.179528 2.857331 5.353139 5.092545 1.091220 3.476073 2.601322 7.304863 8.085807 7.724824 7.767046 7.702751 7.716154 7.719196 7.697562 4.055288 3.601289 6.141865 1.776644 1.771449 0.000000 2.964630 4.628854 5.233433 5.442503 6.795005 4.070017 4.586064 7.496832 4.234363 2.183082 3.520598 4.735817 4.308768 2.786761 1.093946 4.755468 5.739349 5.985131 5.679096 6.396215 5.188380 5.371729 6.482556 6.057266 5.136206 3.645296 5.824178 2.543674 3.187869 3.769796 0.000000 3.041503 2.902820 4.853904 5.030479 5.661816 2.946160 3.659721 6.737566 3.487432 2.193828 2.755419 3.604179 2.810684 3.483530 1.092934 4.279553 4.776952 5.302803 5.451573 6.308249 5.249371 5.893925 6.796151 6.631292 4.525932 2.634877 4.649286 3.755762 3.773025 4.338042 1.771159 0.000000 3.791365 4.183506 4.176877 5.038048 7.378812 3.790288 5.323058 8.482044 4.531262 2.165767 2.859177 5.071295 4.121500 2.730123 1.096458 4.031005 6.508380 7.023044 7.017707 7.780358 6.668157 7.043539 8.048516 7.743066 5.405015 2.501576 6.089002 3.009222 2.548410 3.755843 1.771607 1.771505 0.000000 2.687669 3.607683 6.651290 5.649823 3.179725 3.455286 1.015809 3.988949 2.731887 3.827647 4.318116 2.107692 2.945860 5.138324 3.748595 5.591851 2.044857 2.563552 2.628938 3.281167 3.057438 4.014641 4.114499 4.397358 3.593062 4.818634 2.956435 5.239170 5.942138 5.538079 3.794859 3.168849 4.785600 0.000000 5.474771 4.852015 9.147615 8.307873 2.964376 5.813995 2.826665 2.099670 5.342079 6.374328 6.766234 4.151907 4.795264 7.721757 5.820089 8.164024 2.142730 1.092331 2.141697 3.511970 2.532252 4.031404 4.659905 4.846960 6.149313 6.982694 4.548999 7.719525 8.408656 8.258343 5.731782 4.970205 6.685960 2.809681 0.000000 5.947761 7.385201 10.366855 8.818976 4.105777 7.192189 4.181921 2.906945 5.999828 7.639744 8.206773 5.326042 6.718354 8.643276 7.726391 9.181431 3.577896 2.902631 2.170565 1.102523 3.234248 3.762536 2.131932 3.212163 6.256305 8.877354 5.391588 8.495722 9.626466 8.781895 7.460678 7.270850 8.801899 4.168595 3.881132 0.000000 4.313271 6.172748 8.686956 7.092247 3.548575 5.617417 2.945721 3.479363 4.341395 6.074370 6.599000 3.894895 5.336786 7.060343 6.364353 7.489344 2.837940 2.828229 2.155767 1.100317 3.240490 3.789745 2.144174 3.234743 4.558332 7.349802 4.063274 7.004987 8.058646 7.128153 6.204172 5.998896 7.454718 2.917100 3.815595 1.740140 0.000000 7.311407 6.612556 11.075319 9.987614 3.366708 7.595077 4.424467 1.021639 6.965628 8.438207 8.720632 5.654127 6.541004 9.779892 8.023102 10.014878 3.226723 2.127199 3.069729 3.909185 3.789399 5.116620 5.175825 5.627754 7.567661 8.998445 5.669481 9.781522 10.529169 10.206080 7.934017 7.175204 8.911463 4.671691 2.248810 3.616624 4.380149 0.000000 6.661088 5.774716 10.160305 8.903683 1.889827 6.611907 3.588343 1.040662 5.951039 7.847200 7.889174 4.559587 5.581694 9.237667 7.687512 9.050131 2.247687 2.053687 3.294550 3.786141 4.389419 5.744851 5.264912 6.004659 6.417544 8.235726 4.322248 9.400143 9.999791 9.534937 7.788282 6.834601 8.599352 4.164929 2.597558 3.514140 3.818760 1.694738 0.000000 5.380908 6.027447 9.438763 8.753596 4.910621 6.545280 3.916341 3.733355 5.981155 6.258864 7.132002 5.278066 5.848966 7.319213 5.520879 8.534891 3.814020 2.632447 2.101558 3.493268 1.088269 2.211595 3.925913 3.491656 6.827611 7.395843 5.963609 7.004969 8.034643 7.954482 5.019116 4.960463 6.383913 3.282001 2.232309 4.143514 4.142030 3.764013 4.544290 0.000000 4.914901 7.212651 9.222451 8.506247 6.524708 6.942856 4.951856 5.651367 6.177665 5.913730 7.188300 6.093815 6.734647 6.500291 5.401228 8.367643 5.322009 4.474735 3.233451 3.790834 2.132485 1.100716 3.234449 2.151602 6.874614 7.646831 6.913944 5.872691 7.315452 7.047855 4.560151 5.335883 6.283998 4.032412 4.489340 4.685584 4.385804 5.914604 6.461167 2.526052 0.000000 6.386021 8.246000 10.805377 9.969173 6.797153 8.243387 5.740618 5.276438 7.409717 7.507361 8.671427 7.059816 7.845365 8.195102 6.957056 9.893041 5.710762 4.487610 3.219696 3.763051 2.131496 1.101181 3.219678 2.151336 8.069990 9.110106 7.727730 7.601564 9.017915 8.715300 6.175053 6.730221 7.840423 4.989834 4.518259 4.315744 4.684757 5.336487 6.239452 2.542672 1.737252 0.000000 5.592515 8.412801 10.163919 8.576977 6.034459 7.582421 5.258610 5.292885 6.241720 7.392001 8.272533 6.194066 7.538579 7.984924 7.681641 9.028654 5.265452 4.788854 3.501069 2.211132 3.924788 3.484855 1.087176 2.101273 6.346248 9.099650 6.481116 7.622998 9.047733 7.987590 7.213674 7.577555 8.757934 4.889107 5.626478 2.531903 2.535394 5.965436 5.906152 5.012687 4.138838 4.127115 0.000000 5.863219 8.868378 10.424859 9.261676 7.287600 8.172609 6.042202 6.253087 7.049225 7.324497 8.545049 7.113484 8.141932 7.719980 7.270360 9.448468 6.248305 5.449412 3.942271 3.490632 3.492339 2.217866 2.098868 1.087299 7.412012 9.240960 7.706722 7.076308 8.695043 7.948400 6.508085 7.307905 8.242939 5.317592 5.907757 4.109863 4.131987 6.668569 7.073303 4.392310 2.558099 2.573427 2.420516 0.000000 6.827052 6.898345 10.846188 9.474666 3.118966 7.383750 4.149879 1.022847 6.482080 8.244529 8.559653 5.334453 6.537614 9.494897 8.104697 9.696090 2.991101 2.127800 2.594852 2.768228 3.700064 4.814235 4.103303 4.874876 6.893113 9.027561 5.239742 9.486487 10.357830 9.763978 7.996249 7.387005 9.097196 4.434495 2.917981 2.190247 3.173109 1.653142 1.669634 4.128985 5.716052 5.191932 4.698529 5.887555 0.000000 0.3812016 0.1333576 0.1136048 1 -1485.69939438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.50D-14 1.00D-09 XBig12= 1.85D+02 5.62D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.50D-14 1.00D-09 XBig12= 3.22D+01 1.87D+00. 135 vectors produced by pass 2 Test12= 3.50D-14 1.00D-09 XBig12= 3.03D-01 8.38D-02. 135 vectors produced by pass 3 Test12= 3.50D-14 1.00D-09 XBig12= 1.39D-03 3.60D-03. 135 vectors produced by pass 4 Test12= 3.50D-14 1.00D-09 XBig12= 2.25D-06 1.40D-04. 99 vectors produced by pass 5 Test12= 3.50D-14 1.00D-09 XBig12= 2.60D-09 5.12D-06. 18 vectors produced by pass 6 Test12= 3.50D-14 1.00D-09 XBig12= 2.54D-12 1.25D-07. 3 vectors produced by pass 7 Test12= 3.50D-14 1.00D-09 XBig12= 2.77D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 795 with 138 vectors. Isotropic polarizability for W= 0.000000 271.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT36243S 2021-10-11T20:16:38.000 -14.46875 -14.39691 -14.37062 -10.32948 -10.30204 -10.28638 -10.25949 -10.25387 -10.24730 -10.23870 -10.22275 -10.21903 -10.21415 -10.21003 -10.20168 -10.19311 -10.19142 -10.18062 -10.17722 -7.93783 -5.90268 -5.89935 -5.89279 -1.08102 -1.05660 -1.01271 -0.99788 -0.98280 -0.95514 -0.90668 -0.86167 -0.82833 -0.80206 -0.77667 -0.76067 -0.73517 -0.72642 -0.69008 -0.68390 -0.65084 -0.63065 -0.61962 -0.61387 -0.60553 -0.57662 -0.57164 -0.54695 -0.52462 -0.51589 -0.51051 -0.50491 -0.49537 -0.49074 -0.48036 -0.47403 -0.45881 -0.45104 -0.44874 -0.44063 -0.43393 -0.43236 -0.42300 -0.42042 -0.40943 -0.40547 -0.39910 -0.39458 -0.38794 -0.38414 -0.38281 -0.37434 -0.36387 -0.36096 -0.35428 -0.34680 -0.33911 -0.33207 -0.31499 -0.31228 -0.30616 -0.27615 -0.26757 -0.26215 -0.24624 -0.23704 -0.22114 -0.20677 -0.20354 -0.02016 -0.01529 0.00084 0.00916 0.02042 0.04105 0.04948 0.07400 0.07633 0.08454 0.10017 0.11029 0.11273 0.12034 0.12778 0.13184 0.13833 0.14059 0.14500 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1.10286 1.10481 1.11382 1.12740 1.14382 1.15160 1.15988 1.17504 1.18272 1.20666 1.21578 1.23697 1.24377 1.25212 1.28811 1.29005 1.31206 1.32404 1.34352 1.35817 1.37268 1.38056 1.39043 1.39744 1.41067 1.43283 1.45606 1.46062 1.47081 1.48835 1.50477 1.51905 1.54523 1.56041 1.56698 1.60243 1.61300 1.62096 1.63220 1.63608 1.67530 1.67745 1.69401 1.70004 1.71062 1.71701 1.72704 1.73317 1.74791 1.75149 1.76594 1.77270 1.78484 1.79136 1.80212 1.80876 1.81273 1.81505 1.82311 1.82606 1.83245 1.84863 1.85087 1.85647 1.85954 1.86588 1.87959 1.88753 1.88845 1.89882 1.90393 1.91213 1.91610 1.92885 1.93505 1.93641 1.95848 1.96344 1.97567 1.98465 1.99121 2.00010 2.01923 2.02661 2.03706 2.04572 2.05107 2.05135 2.07769 2.08766 2.09830 2.09953 2.10809 2.11599 2.12596 2.13064 2.13351 2.14787 2.15292 2.16101 2.16754 2.17831 2.17974 2.18808 2.19456 2.20655 2.22699 2.24180 2.24546 2.25115 2.25496 2.27179 2.27997 2.28967 2.31313 2.32792 2.36557 2.36666 2.37440 2.38825 2.39744 2.41851 2.42746 2.43328 2.43825 2.45207 2.46394 2.46793 2.47411 2.48763 2.49636 2.50716 2.51608 2.51837 2.52401 2.54669 2.55004 2.56581 2.57442 2.58120 2.58680 2.60587 2.61342 2.62827 2.63280 2.64176 2.64439 2.65526 2.66220 2.67283 2.68157 2.69690 2.71031 2.71285 2.72562 2.73377 2.74689 2.75544 2.76906 2.77188 2.80030 2.80703 2.80999 2.82408 2.82932 2.84244 2.85707 2.86383 2.87658 2.89090 2.89552 2.90369 2.91638 2.92776 2.93337 2.96136 2.98040 2.98377 2.98666 3.04236 3.05478 3.07369 3.08972 3.11763 3.16075 3.16283 3.20055 3.20643 3.21532 3.24196 3.26398 3.28270 3.30416 3.31197 3.32993 3.35402 3.40733 3.41346 3.41989 3.43016 3.43651 3.45322 3.45839 3.46360 3.47850 3.50349 3.52625 3.63660 3.93461 3.96945 4.03065 4.14103 4.15111 4.17150 4.18485 4.21483 4.23354 4.30175 4.33322 4.38750 4.43023 4.45064 4.48408 4.51028 4.54161 4.55933 4.58849 4.67273 4.72042 4.79812 4.81149 4.90158 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 S O O O O N N N 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 0.020153 -0.524968 -0.658061 -0.647594 -0.556300 -0.408847 -0.497998 -0.518866 -0.055159 -0.118582 -0.006399 -0.048783 0.586953 -0.302873 -0.301619 0.538399 0.646617 -0.154183 0.117647 -0.266355 -0.114907 -0.250080 -0.079852 -0.078559 0.161781 0.117949 0.173066 0.111355 0.121371 0.123016 0.117523 0.114343 0.119451 0.305658 0.213158 0.131208 0.140296 0.381776 0.367246 0.122666 0.141107 0.141538 0.102943 0.101735 0.371032 -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 S O O O O N N N C C C C C C C C C C C C C C C C 0.020153 -0.524968 -0.658061 -0.647594 -0.556300 -0.408847 -0.192341 0.601188 0.106622 -0.118582 0.111550 0.124283 0.586953 0.052868 0.049698 0.538399 0.646617 0.058975 0.117647 0.005149 0.007758 0.032565 0.023091 0.023177 0.00000 266.667 -17.172 271.947 -11.711 25.347 275.941 301.388 -8.270 304.815 -28.457 28.445 332.571 -10.3133 -0.0016 -0.0006 0.0013 5.5739 8.6959 20.4266 23.2505 24.6096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3378 22.1525 24.1474 45.5488 56.1986 68.5644 73.9502 85.8922 109.1285 116.6474 123.3255 162.8223 179.6793 188.9877 224.5218 234.9387 248.9760 258.1624 276.5681 281.7963 296.9916 318.0309 326.4837 335.9783 357.8172 377.3922 396.7665 398.2588 416.7522 457.6857 489.1587 500.1556 524.4645 545.5811 558.2418 561.6117 596.7287 617.5643 646.9089 653.3284 677.7626 707.1781 747.6459 758.2908 764.4912 790.1518 809.8391 863.1922 875.5004 890.6750 897.6739 919.8299 924.7606 942.1177 951.0641 960.3783 966.8125 973.2054 985.0482 992.8043 999.8535 1007.7869 1015.7426 1037.4536 1065.0663 1089.4818 1116.6798 1123.5254 1143.7543 1161.1553 1177.1513 1191.5249 1198.8805 1203.2764 1208.9731 1219.4622 1224.7787 1249.0858 1269.0991 1274.0921 1285.8099 1303.9949 1319.5287 1348.0705 1356.1532 1369.7370 1386.2334 1393.8547 1395.8412 1412.5326 1413.4786 1433.0575 1437.0464 1462.6414 1465.8683 1475.7195 1484.8118 1493.4202 1505.2120 1513.1494 1570.0007 1634.3292 1669.8286 1717.6279 1718.0323 1746.6369 1764.0308 1837.2562 2984.1107 3005.2017 3017.5134 3019.3423 3041.1534 3054.5596 3108.7989 3112.3755 3121.3953 3124.6846 3135.4297 3135.9954 3150.7188 3166.7349 3169.1533 3169.6801 3189.4355 3212.0313 3480.4130 3546.2647 3548.8039 5.0717 5.2652 5.1248 4.2135 6.5206 6.0214 5.3716 4.9585 4.2931 8.0792 3.4653 7.4981 3.8009 2.7179 2.8087 1.9839 2.9592 1.6339 3.2464 2.3615 1.8090 1.8727 2.9184 2.8658 4.3236 5.4465 2.1932 3.9774 3.7958 5.6733 5.8950 5.0183 4.7973 3.0870 5.4313 4.6009 3.3231 2.3262 1.9554 4.5110 1.2128 4.6520 6.3057 7.1411 4.0779 3.9706 6.8649 1.4299 4.6658 4.1315 4.2854 3.4305 3.4813 3.3374 1.9295 1.9363 2.6227 2.2435 2.0270 2.7325 1.5873 3.4727 1.5335 1.3591 1.5850 1.7982 1.5038 2.9978 1.9558 2.5729 2.2407 1.4378 1.6714 1.8371 1.2510 1.1131 2.3871 1.0870 1.5359 1.6119 1.2807 1.6327 1.6789 1.5914 2.8963 1.7664 1.6776 1.3881 6.0242 1.2397 2.3100 1.2247 1.4562 1.0961 1.1850 1.0880 1.0490 1.0459 1.0526 1.0473 2.2795 1.0663 1.0429 7.1108 10.3064 7.6942 6.6405 12.8361 1.0710 1.0624 1.0883 1.0971 1.0380 1.0361 1.0906 1.0948 1.0858 1.1027 1.0855 1.1023 1.1022 1.0887 1.0849 1.0909 1.0979 1.0620 1.0615 1.0929 1.0785 0.0010 0.0015 0.0018 0.0052 0.0121 0.0167 0.0173 0.0216 0.0301 0.0648 0.0311 0.1171 0.0723 0.0572 0.0834 0.0645 0.1081 0.0642 0.1463 0.1105 0.0940 0.1116 0.1833 0.1906 0.3262 0.4570 0.2034 0.3717 0.3884 0.7002 0.8311 0.7396 0.7775 0.5414 0.9972 0.8550 0.6972 0.5227 0.4821 1.1345 0.3282 1.3707 2.0767 2.4193 1.4042 1.4606 2.6527 0.6277 2.1071 1.9311 2.0346 1.7101 1.7541 1.7453 1.0283 1.0522 1.4444 1.2520 1.1588 1.5868 0.9350 2.0780 0.9322 0.8619 1.0593 1.2576 1.1049 2.2295 1.5074 2.0439 1.8293 1.2027 1.4154 1.5672 1.0773 0.9752 2.1098 0.9993 1.4575 1.5417 1.2475 1.6357 1.7224 1.7040 3.1384 1.9527 1.8994 1.5889 6.9155 1.4574 2.7192 1.4819 1.7718 1.3816 1.5002 1.3960 1.3627 1.3744 1.4051 1.4128 3.3105 1.6780 1.7133 12.3603 17.9234 13.8298 12.1748 25.5284 5.6193 5.6531 5.8383 5.8927 5.6561 5.6957 6.2101 6.2482 6.2330 6.3436 6.2876 6.3873 6.4466 6.4328 6.4201 6.4576 6.5800 6.4558 7.5758 8.0980 8.0030 3.6768 0.6950 2.2737 0.7388 1.9423 1.8584 7.4928 19.7349 22.4566 15.6619 14.8291 13.8425 13.5497 4.1936 6.3077 3.1448 15.7501 2.3067 2.5798 10.5354 26.8458 18.4777 3.2226 9.0469 11.5594 94.6570 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