Gaussian 16 GINC-SANTANA SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 57 57 (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 502.44549999999975 0 1 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;13;14;15;16;17;4;5;6;7;1;2;3;12;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0S0S0O0O0O0O0N0N0N0N0H0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.008,.481,-1.487;-2.717,.054,-.728;5.528,-3.704,-1.556;1.956,3.007,2.416;-1.279,4.036,.784;-1.35,2.115,2.023;5.99,1.25,-.157;1.271,2.339,.26;3.93,.93,.861;-5.315,-.712,-.997;-5.515,-2.932,1.992;-6.272,-3.631,1.554;4.132,-2.514,.266;-4.856,1.142,-2.023;-6.466,-.329,-1.566;-6.18,.805,-2.192;3.036,-4.293,-.839;2.286,2.108,-.751;3.312,2.173,.402;2.11,2.631,1.277;-.063,2.235,.028;-.542,1.625,-1.082;.348,.921,-2.104;-2.004,1.541,-1.451;-.964,2.757,1.067;5.239,.569,.537;5.626,-.771,1.136;5.363,-1.911,.203;-4.386,.194,-1.296;-5.253,-1.926,-.222;-5.562,-1.678,1.251;6.256,-2.402,-.709;4.104,-3.481,-.623;-5.849,-2.712,3.401;-4.193,-3.55,1.876;2.371,2.933,-1.468;4.049,2.977,.28;-.113,-.018,-2.427;.457,1.558,-2.988;3.387,.284,1.429;-2.547,2.42,-1.086;-2.122,1.533,-2.54;6.691,-.726,1.392;5.091,-.93,2.08;-5.976,-2.628,-.657;-4.259,-2.348,-.393;-4.863,-.941,1.668;-6.566,-1.239,1.332;7.265,-2.079,-.922;-5.872,-3.663,3.945;-5.133,-2.047,3.897;-6.849,-2.274,3.495;-4.027,-3.979,.883;-4.108,-4.4,2.564;-3.38,-2.853,2.111;3.055,-5.029,-1.537;2.175,-4.195,-.31; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cefotiam_0/geom/Gau-1002537.inp" -scrdir="/home/sgervasoni/cefotiam_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 15 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 27 27 28 30 30 30 31 31 32 34 34 34 35 35 35 18 23 24 29 32 33 20 25 25 26 18 20 21 19 26 40 15 29 30 12 31 34 35 28 33 16 29 16 33 56 57 19 36 20 37 22 25 23 24 38 39 41 42 27 28 43 44 32 31 45 46 47 48 49 50 51 52 53 54 55 1.8072 1.8248 1.8006 1.7686 1.7154 1.717 1.2093 1.3473 1.2145 1.2286 1.4511 1.3504 1.358 1.4621 1.396 1.0172 1.3399 1.3316 1.4416 1.1196 1.4573 1.4647 1.4639 1.3722 1.3138 1.3766 1.2838 1.3265 1.3589 1.0145 1.0153 1.5448 1.0963 1.5557 1.0975 1.3541 1.471 1.5272 1.5102 1.0948 1.095 1.0958 1.0954 1.5179 1.4964 1.0963 1.0967 1.3676 1.5254 1.0976 1.0933 1.098 1.0988 1.0806 1.0958 1.0959 1.0958 1.0944 1.0968 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 24 32 18 18 20 19 19 26 15 15 29 12 12 12 31 31 34 28 16 10 14 33 33 56 1 1 1 8 8 19 9 9 9 18 18 20 4 4 8 8 8 22 21 21 23 1 1 1 22 22 38 2 2 2 22 22 41 5 5 6 7 7 9 26 26 26 28 28 43 13 13 27 2 2 10 10 10 10 31 31 45 11 11 11 30 30 47 3 3 28 3 3 13 11 11 11 50 50 51 11 11 11 53 53 54 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 23 29 33 20 21 21 26 40 40 29 30 30 31 34 35 34 35 35 33 29 16 15 56 57 57 8 19 36 19 36 36 18 20 37 20 37 37 8 19 19 22 25 25 23 24 24 22 38 39 38 39 39 22 41 42 41 42 42 6 21 21 9 27 27 28 43 44 43 44 44 27 32 32 10 14 14 31 45 46 45 46 46 30 47 48 47 48 48 28 49 49 13 17 17 50 51 52 51 52 52 53 54 55 54 55 55 93.4719 100.3321 89.1455 97.1547 123.7716 139.0737 122.9111 119.3117 117.7688 108.0268 120.395 131.5783 108.4515 108.4174 108.4227 110.6426 110.6151 110.2165 108.1486 103.9371 105.044 111.0204 121.8794 121.7361 116.3844 108.6298 116.3605 115.027 86.437 112.96 113.8899 118.6389 113.5971 111.9542 85.3552 113.1957 111.4512 134.2236 136.0281 89.5873 121.4678 116.9903 121.4787 123.3729 124.5967 112.0261 114.5212 106.0218 108.8245 110.3301 109.2744 107.6184 109.3394 109.4197 110.5174 110.7151 110.3409 106.4769 126.3589 109.3733 124.2677 124.1216 123.8061 112.0712 112.437 107.6735 110.0778 110.3413 109.9078 106.193 117.6337 117.2988 125.0674 122.1672 125.861 111.9717 111.9323 107.2897 106.2635 110.6867 113.4508 106.8589 110.156 111.3415 109.6199 110.2982 108.7385 106.59 108.9452 121.722 129.3327 116.4619 119.1987 124.3395 110.6091 112.1832 110.5287 108.4001 106.5679 108.3537 111.9852 110.33 112.5997 104.6913 109.3431 107.5028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 23 23 23 18 18 18 29 29 29 24 24 33 33 32 32 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 40 40 40 19 19 40 40 29 30 15 15 30 30 15 15 15 29 29 29 12 12 12 34 34 34 35 35 35 12 12 12 31 31 31 35 35 35 12 12 12 31 31 31 34 34 34 33 33 28 28 29 16 16 10 56 56 57 57 1 1 1 8 8 8 36 36 36 9 9 18 18 37 37 8 8 25 25 8 8 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 7 9 9 9 26 26 43 43 44 44 13 13 27 27 10 10 10 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 18 18 18 23 23 23 24 24 24 29 29 32 32 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 15 15 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 28 28 33 33 16 29 29 16 33 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 31 31 31 31 31 31 31 31 31 8 19 36 22 38 39 22 41 42 10 14 28 49 13 17 1 19 36 1 19 36 4 19 4 19 22 25 22 25 18 20 37 18 20 37 7 27 7 27 16 16 2 14 2 14 31 45 46 31 45 46 30 47 48 30 47 48 30 47 48 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 27 32 3 17 15 2 10 14 3 13 3 13 9 20 37 9 20 37 9 20 37 4 8 4 8 4 8 23 24 23 24 5 6 5 6 1 38 39 1 38 39 2 41 42 2 41 42 28 43 44 28 43 44 13 32 13 32 13 32 3 49 3 49 11 47 48 11 47 48 11 47 48 61.0075 156.3934 -66.7057 -46.6807 -168.5711 75.9234 179.9852 58.5712 -58.3677 -179.9619 -0.0074 -0.0432 -179.9293 0.0304 179.9954 126.3415 9.695 -104.7801 -53.6212 -170.2678 75.2571 174.6186 -9.6077 -5.4286 170.3451 14.7726 -168.079 -165.171 11.9774 104.001 -158.0746 -30.7475 -74.9178 23.0066 150.3337 -0.0642 -179.704 178.8703 -0.7695 0.0137 -179.974 179.9332 -0.0271 -0.0811 179.9586 -90.0441 31.5686 145.5981 89.9716 -148.4157 -34.3862 -59.5433 177.7623 60.0703 -178.3336 58.9719 -58.72 59.2372 -63.4572 178.8508 57.817 178.9834 -59.9659 176.6279 -62.2056 58.845 -60.7105 60.456 -178.4934 45.6062 -70.5776 169.3143 -73.1918 170.6244 50.5163 164.1305 47.9466 -72.1615 -179.9421 -0.0298 -0.007 -179.97 -0.0186 -179.9311 0.0274 0.0029 -0.0027 179.9593 -179.9691 -0.0071 -3.0067 -117.4151 131.2163 106.0413 -8.3671 -119.7357 -140.3876 105.204 -6.1646 65.3251 -110.3125 -175.3834 8.9791 -62.2633 122.0991 4.5954 -176.215 -172.425 6.7645 92.8847 -87.0941 -89.9671 90.054 18.9439 138.4511 -103.4162 -160.3364 -40.8292 77.3035 -89.6246 31.0025 148.6218 89.6453 -149.7277 -32.1083 -87.3999 34.3547 149.701 92.2412 -146.0042 -30.6578 -90.0212 90.074 149.7544 -30.1503 32.9733 -146.9315 0.0517 179.9263 179.9567 -0.1686 178.8672 -57.8274 58.7201 59.2294 -177.4652 -60.9177 -60.8841 62.4213 178.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 57 1.00e+00 60 F Berny optimization. local minimum Step number 93 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00169 0.00241 0.00258 0.00308 0.00395 0.00404 0.00507 0.00579 0.00656 0.00675 0.00718 0.00857 0.00973 0.01131 0.01384 0.01502 0.01525 0.01663 0.01707 0.01765 0.01967 0.02061 0.02162 0.02363 0.02681 0.02776 0.02906 0.02967 0.03532 0.03637 0.03981 0.04084 0.04266 0.04633 0.04816 0.04945 0.05048 0.05151 0.05237 0.05362 0.05427 0.05593 0.05722 0.06083 0.06228 0.06288 0.06368 0.06424 0.06557 0.06635 0.06995 0.07119 0.07266 0.07563 0.07825 0.08557 0.08783 0.10007 0.10414 0.10602 0.11334 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1.87325 1.92585 1.98034 1.93975 1.94228 1.85294 1.85526 1.94676 2.05575 2.00102 1.99310 1.93279 2.04428 1.91239 1.53869 1.97775 2.03050 2.10574 2.04470 1.88494 1.47911 1.94783 1.97810 2.33037 2.35883 1.59236 2.07861 2.02915 2.17412 2.18429 2.10932 1.98952 2.02893 1.83495 1.89399 1.91035 1.92782 1.85855 1.96061 1.79564 1.85391 1.96092 1.95585 1.92792 2.24117 2.01714 2.02458 2.15181 2.11346 2.01663 2.04134 1.86031 1.85349 1.92562 1.90582 1.86892 2.07727 2.02094 2.18488 2.15045 2.25323 1.87948 1.91510 1.86394 1.88397 1.94023 1.96219 1.89495 1.96807 1.86735 1.86129 1.94820 1.91235 1.90347 1.92227 2.10889 2.25202 1.99500 2.11844 2.16798 1.89026 1.89224 1.89577 1.92875 1.92548 1.93026 1.91017 1.88776 1.89375 1.91269 1.93222 1.92655 0.96198 2.68886 -1.23224 -0.79205 -2.90745 1.39271 -1.86064 2.30990 0.28349 -3.13706 0.01287 0.01171 -3.13133 -0.01396 -3.09441 1.93744 -0.12910 -2.18867 -0.81897 -2.88550 1.33811 -2.95535 0.13004 -0.24653 2.83886 0.20042 -2.88892 -2.39585 0.79800 2.11735 -2.40967 -0.15120 -1.03803 0.71814 2.97661 -0.01932 3.06841 3.13559 -0.05986 0.00656 3.13688 3.14114 -0.00724 0.01237 -3.13601 -1.57478 0.52996 2.56467 1.55265 -2.62580 -0.59109 -0.99080 -3.13927 1.10886 -3.01500 1.11972 -0.91534 1.07835 -1.07011 -3.10517 1.05659 -3.13323 -1.03487 3.09064 -1.09918 0.99918 -0.97990 1.11347 -3.07136 0.97400 -1.10888 3.08415 -1.09750 3.10281 1.01265 3.00329 0.92042 -1.16973 -3.13004 -0.00250 0.01201 3.09047 -0.00095 3.13928 0.00501 -0.00349 -0.46473 2.74426 -2.88590 0.32308 0.22251 -1.84692 2.46327 2.18490 0.11547 -1.85753 -2.08744 2.12632 0.15332 0.83515 -2.24866 2.96241 -0.12139 -1.37851 1.82087 0.05584 -3.07392 3.14053 0.01076 0.54985 -2.61538 -2.53630 0.58166 0.36905 2.44385 -1.79841 -2.78365 -0.70886 1.33207 -1.43583 0.57896 2.76175 1.71634 -2.55205 -0.36926 -2.52304 -0.35999 1.62853 0.67112 2.83418 -1.46049 -1.01641 2.14066 3.13733 0.01122 1.08779 -2.03833 -0.00799 3.13520 3.11857 -0.02142 2.98297 -1.19746 0.91288 0.92510 3.02785 -1.14499 -1.20345 0.89929 3.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000222 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.646419e-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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 15 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 27 27 28 30 30 30 31 31 32 34 34 34 35 35 35 18 23 24 29 32 33 20 25 25 26 18 20 21 19 26 40 15 29 30 12 31 34 35 28 33 16 29 16 33 56 57 19 36 20 37 22 25 23 24 38 39 41 42 27 28 43 44 32 31 45 46 47 48 49 50 51 52 53 54 55 1.8347 1.8437 1.8735 1.757 1.7523 1.769 1.2104 1.2512 1.2631 1.2296 1.4604 1.3892 1.4045 1.4298 1.3648 1.0195 1.3622 1.3584 1.4549 1.0254 1.5101 1.5068 1.506 1.39 1.3087 1.3611 1.329 1.2874 1.3648 1.0102 1.0119 1.5646 1.0924 1.5529 1.092 1.3543 1.5412 1.517 1.5014 1.0945 1.0966 1.0861 1.0906 1.5346 1.5051 1.0906 1.0992 1.3596 1.5357 1.0922 1.091 1.0913 1.0908 1.0799 1.0885 1.0891 1.0889 1.0879 1.0885 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 24 32 18 18 20 19 19 26 15 15 29 12 12 12 31 31 34 28 16 10 14 33 33 56 1 1 1 8 8 19 9 9 9 18 18 20 4 4 8 8 8 22 21 21 23 1 1 1 22 22 38 2 2 2 22 22 41 5 5 6 7 7 9 26 26 26 28 28 43 13 13 27 2 2 10 10 10 10 31 31 45 11 11 11 30 30 47 3 3 28 3 3 13 11 11 11 50 50 51 11 11 11 53 53 54 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 23 29 33 20 21 21 26 40 40 29 30 30 31 34 35 34 35 35 33 29 16 15 56 57 57 8 19 36 19 36 36 18 20 37 20 37 37 8 19 19 22 25 25 23 24 24 22 38 39 38 39 39 22 41 42 41 42 42 6 21 21 9 27 27 28 43 44 43 44 44 27 32 32 10 14 14 31 45 46 45 46 46 30 47 48 47 48 48 28 49 49 13 17 17 50 51 52 51 52 52 53 54 55 54 55 55 93.6704 100.5692 88.4739 94.9761 126.3417 133.8095 122.0049 120.7522 117.2385 108.3067 120.7451 130.9442 107.5628 106.6582 107.3294 110.3433 113.465 111.1392 111.2845 106.1655 106.2987 111.5413 117.7857 114.6498 114.1962 110.7405 117.1288 109.5718 88.1606 113.3165 116.339 120.6501 117.1527 107.999 84.7466 111.6023 113.3365 133.5204 135.151 91.2356 119.0958 116.2618 124.568 125.1503 120.8553 113.9913 116.2492 105.1351 108.5179 109.4549 110.4557 106.4873 112.3345 102.8825 106.2212 112.3526 112.0621 110.4615 128.4097 115.5737 116.0 123.2899 121.0924 115.5445 116.9603 106.588 106.1972 110.33 109.1954 107.0813 119.0187 115.7912 125.1847 123.2119 129.1006 107.6862 109.7274 106.7961 107.9433 111.1668 112.4254 108.5724 112.7619 106.9912 106.6438 111.6234 109.5696 109.061 110.1382 120.8306 129.0311 114.3052 121.3778 124.2162 108.304 108.4172 108.6198 110.5095 110.3218 110.5957 109.4446 108.1605 108.5041 109.589 110.7081 110.3832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 23 23 23 18 18 18 29 29 29 24 24 33 33 32 32 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 40 40 40 19 19 40 40 29 30 15 15 30 30 15 15 15 29 29 29 12 12 12 34 34 34 35 35 35 12 12 12 31 31 31 35 35 35 12 12 12 31 31 31 34 34 34 33 33 28 28 29 16 16 10 56 56 57 57 1 1 1 8 8 8 36 36 36 9 9 18 18 37 37 8 8 25 25 8 8 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 7 9 9 9 26 26 43 43 44 44 13 13 27 27 10 10 10 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 18 18 18 23 23 23 24 24 24 29 29 32 32 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 15 15 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 28 28 33 33 16 29 29 16 33 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 31 31 31 31 31 31 31 31 8 19 36 22 38 39 22 41 42 10 14 28 49 13 17 1 19 36 1 19 36 4 19 4 19 22 25 22 25 18 20 37 18 20 37 7 27 7 27 16 16 2 14 2 14 31 45 46 31 45 46 30 47 48 30 47 48 30 47 48 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 27 32 3 17 15 2 10 14 3 13 3 13 9 20 37 9 20 37 9 20 37 4 8 4 8 4 8 23 24 23 24 5 6 5 6 1 38 39 1 38 39 2 41 42 2 41 42 28 43 44 28 43 44 13 32 13 32 13 32 3 49 3 49 11 47 48 11 47 48 11 47 55.1174 154.0604 -70.6025 -45.3807 -166.5845 79.7968 -106.6064 132.3475 16.243 -179.7404 0.7373 0.6712 -179.4119 -0.7997 -177.2966 111.007 -7.3967 -125.4014 -46.9235 -165.3272 76.668 -169.3291 7.4507 -14.1251 162.6548 11.4834 -165.5229 -137.2719 45.7218 121.3161 -138.0627 -8.6621 -59.4732 41.148 170.5486 -1.1071 175.8072 179.6559 -3.4299 0.3758 179.7301 179.9742 -0.4149 0.709 -179.6802 -90.2282 30.3645 146.9447 88.9602 -150.4471 -33.8669 -56.7687 -179.8668 63.5332 -172.7469 64.155 -52.445 61.7851 -61.313 -177.913 60.5383 -179.5208 -59.2936 177.0809 -62.9781 57.2491 -56.1438 63.7972 -175.9756 55.806 -63.534 176.7092 -62.8822 177.7778 58.021 172.0762 52.7362 -67.0206 -179.3383 -0.1432 0.6881 177.0712 -0.0544 179.8677 0.2873 -0.1997 -26.6272 157.2341 -165.3499 18.5114 12.7487 -105.8208 141.1348 125.1854 6.6159 -106.4285 -119.6012 121.8293 8.7848 47.8504 -128.8386 169.7338 -6.9551 -78.9825 104.3285 3.1996 -176.1229 179.939 0.6165 31.5037 -149.8505 -145.3194 33.3264 21.1449 140.022 -103.0416 -159.4917 -40.6146 76.3218 -82.267 33.1722 158.2367 98.3394 -146.2215 -21.157 -144.5593 -20.6254 93.3083 38.4527 162.3866 -83.6796 -58.2362 122.6506 179.7559 0.6427 62.3254 -116.7878 -0.4581 179.6338 178.6807 -1.2274 170.9114 -68.61 52.3039 53.004 173.4826 -65.6035 -68.9532 51.5255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 502.44549999999975 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-0.000000052 0.000001972 0.000000683 -0.000000787 0.000002942 0.000000124 -0.000000767 0.000000251 -0.000000859 -0.000000708 0.000000384 -0.000000730 -0.000000019 0.000000356 0.000000106 -0.000001895 -0.000000701 -0.000002616 -0.000001166 -0.000001300 -0.000001907 502.44549999999975 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;13;14;15;16;17;4;5;6;7;1;2;3;12;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0S0S0O0O0O0O0N0N0N0N0H0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7532,.6828,-1.6631;-2.8533,.4004,.3386;5.104,-3.7449,-1.8587;2.4894,1.8843,2.5408;.0194,3.8708,2.2934;-1.6869,2.3947,2.1088;6.2772,1.9876,-.3372;1.466,2.3833,.4399;4.3533,.8548,.1449;-4.0475,-1.7786,-.833;-6.3437,-2.9276,1.9608;-6.3463,-3.8983,1.6303;4.527,-1.9867,-.0356;-3.3291,-.3573,-2.3068;-4.3523,-2.2784,-2.063;-3.9155,-1.422,-2.9193;2.9047,-3.6943,-.2258;2.2949,2.1757,-.7445;3.5271,2.02,.207;2.4742,2.0821,1.3468;.0634,2.3336,.4933;-.6192,1.8448,-.5693;.0119,1.2674,-1.8222;-2.1204,1.8531,-.5902;-.5919,2.9186,1.7596;5.6906,.9295,-.1174;6.4534,-.4004,-.0504;5.7495,-1.6185,-.5854;-3.4193,-.586,-1.0008;-4.4101,-2.5037,.3751;-5.8061,-2.0669,.8425;6.2204,-2.4246,-1.5737;4.0586,-3.0698,-.6014;-7.7769,-2.568,2.2561;-5.5037,-2.8812,3.2099;2.3087,3.0352,-1.4186;4.1769,2.8968,.1701;-.556,.3893,-2.145;-.0388,1.9906,-2.6451;3.961,-.0719,.3087;-2.536,2.7094,-.0672;-2.5163,1.797,-1.6048;7.3959,-.2456,-.577;6.6981,-.5606,1.0092;-4.3932,-3.5661,.1227;-3.6413,-2.3125,1.1253;-5.8052,-1.0375,1.2046;-6.5119,-2.1529,.0152;7.1323,-2.3377,-2.1455;-8.1461,-3.2407,3.0281;-7.8083,-1.5359,2.6024;-8.3595,-2.6837,1.3434;-4.5138,-3.2783,2.9957;-5.9875,-3.4958,3.967;-5.4395,-1.8467,3.5452;2.4457,-4.2841,-.9055;2.2735,-3.1219,.3202; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.44549999999975 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;13;14;15;16;17;4;5;6;7;1;2;3;12;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nS0S0S0O0O0O0O0N0N0N0N0H0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7532,.6828,-1.6631;-2.8533,.4004,.3386;5.104,-3.7449,-1.8587;2.4894,1.8843,2.5408;.0194,3.8708,2.2934;-1.6869,2.3947,2.1088;6.2772,1.9876,-.3372;1.466,2.3833,.4399;4.3533,.8548,.1449;-4.0475,-1.7786,-.833;-6.3437,-2.9276,1.9608;-6.3463,-3.8983,1.6303;4.527,-1.9867,-.0356;-3.3291,-.3573,-2.3068;-4.3523,-2.2784,-2.063;-3.9155,-1.422,-2.9193;2.9047,-3.6943,-.2258;2.2949,2.1757,-.7445;3.5271,2.02,.207;2.4742,2.0821,1.3468;.0634,2.3336,.4933;-.6192,1.8448,-.5693;.0119,1.2674,-1.8222;-2.1204,1.8531,-.5902;-.5919,2.9186,1.7596;5.6906,.9295,-.1174;6.4534,-.4004,-.0504;5.7495,-1.6185,-.5854;-3.4193,-.586,-1.0008;-4.4101,-2.5037,.3751;-5.8061,-2.0669,.8425;6.2204,-2.4246,-1.5737;4.0586,-3.0698,-.6014;-7.7769,-2.568,2.2561;-5.5037,-2.8812,3.2099;2.3087,3.0352,-1.4186;4.1769,2.8968,.1701;-.556,.3893,-2.145;-.0388,1.9906,-2.6451;3.961,-.0719,.3087;-2.536,2.7094,-.0672;-2.5163,1.797,-1.6048;7.3959,-.2456,-.577;6.6981,-.5606,1.0092;-4.3932,-3.5661,.1227;-3.6413,-2.3125,1.1253;-5.8052,-1.0375,1.2046;-6.5119,-2.1529,.0152;7.1323,-2.3377,-2.1455;-8.1461,-3.2407,3.0281;-7.8083,-1.5359,2.6024;-8.3595,-2.6837,1.3434;-4.5138,-3.2783,2.9957;-5.9875,-3.4958,3.967;-5.4395,-1.8467,3.5452;2.4457,-4.2841,-.9055;2.2735,-3.1219,.3202; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 15 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 27 27 28 30 30 30 31 31 32 34 34 34 35 35 35 18 23 24 29 32 33 20 25 25 26 18 20 21 19 26 40 15 29 30 12 31 34 35 28 33 16 29 16 33 56 57 19 36 20 37 22 25 23 24 38 39 41 42 27 28 43 44 32 31 45 46 47 48 49 50 51 52 53 54 55 1.8347 1.8437 1.8735 1.757 1.7523 1.769 1.2104 1.2512 1.2631 1.2296 1.4604 1.3892 1.4045 1.4298 1.3648 1.0195 1.3622 1.3584 1.4549 1.0254 1.5101 1.5068 1.506 1.39 1.3087 1.3611 1.329 1.2874 1.3648 1.0102 1.0119 1.5646 1.0924 1.5529 1.092 1.3543 1.5412 1.517 1.5014 1.0945 1.0966 1.0861 1.0906 1.5346 1.5051 1.0906 1.0992 1.3596 1.5357 1.0922 1.091 1.0913 1.0908 1.0799 1.0885 1.0891 1.0889 1.0879 1.0885 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 24 32 18 18 20 19 19 26 15 15 29 12 12 12 31 31 34 28 16 10 14 33 33 56 1 1 1 8 8 19 9 9 9 18 18 20 4 4 8 8 8 22 21 21 23 1 1 1 22 22 38 2 2 2 22 22 41 5 5 6 7 7 9 26 26 26 28 28 43 13 13 27 2 2 10 10 10 10 31 31 45 11 11 11 30 30 47 3 3 28 3 3 13 11 11 11 50 50 51 11 11 11 53 53 54 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 23 29 33 20 21 21 26 40 40 29 30 30 31 34 35 34 35 35 33 29 16 15 56 57 57 8 19 36 19 36 36 18 20 37 20 37 37 8 19 19 22 25 25 23 24 24 22 38 39 38 39 39 22 41 42 41 42 42 6 21 21 9 27 27 28 43 44 43 44 44 27 32 32 10 14 14 31 45 46 45 46 46 30 47 48 47 48 48 28 49 49 13 17 17 50 51 52 51 52 52 53 54 55 54 55 55 93.6704 100.5692 88.4739 94.9761 126.3417 133.8095 122.0049 120.7522 117.2385 108.3067 120.7451 130.9442 107.5628 106.6582 107.3294 110.3433 113.465 111.1392 111.2845 106.1655 106.2987 111.5413 117.7857 114.6498 114.1962 110.7405 117.1288 109.5718 88.1606 113.3165 116.339 120.6501 117.1527 107.999 84.7466 111.6023 113.3365 133.5204 135.151 91.2356 119.0958 116.2618 124.568 125.1503 120.8553 113.9913 116.2492 105.1351 108.5179 109.4549 110.4557 106.4873 112.3345 102.8825 106.2212 112.3526 112.0621 110.4615 128.4097 115.5737 116.0 123.2899 121.0924 115.5445 116.9603 106.588 106.1972 110.33 109.1954 107.0813 119.0187 115.7912 125.1847 123.2119 129.1006 107.6862 109.7274 106.7961 107.9433 111.1668 112.4254 108.5724 112.7619 106.9912 106.6438 111.6234 109.5696 109.061 110.1382 120.8306 129.0311 114.3052 121.3778 124.2162 108.304 108.4172 108.6198 110.5095 110.3218 110.5957 109.4446 108.1605 108.5041 109.589 110.7081 110.3832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 23 23 23 18 18 18 29 29 29 24 24 33 33 32 32 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 40 40 40 19 19 40 40 29 30 15 15 30 30 15 15 15 29 29 29 12 12 12 34 34 34 35 35 35 12 12 12 31 31 31 35 35 35 12 12 12 31 31 31 34 34 34 33 33 28 28 29 16 16 10 56 56 57 57 1 1 1 8 8 8 36 36 36 9 9 18 18 37 37 8 8 25 25 8 8 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 7 9 9 9 26 26 43 43 44 44 13 13 27 27 10 10 10 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 18 18 18 23 23 23 24 24 24 29 29 32 32 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 15 15 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 28 28 33 33 16 29 29 16 33 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 31 31 31 31 31 31 31 31 31 8 19 36 22 38 39 22 41 42 10 14 28 49 13 17 1 19 36 1 19 36 4 19 4 19 22 25 22 25 18 20 37 18 20 37 7 27 7 27 16 16 2 14 2 14 31 45 46 31 45 46 30 47 48 30 47 48 30 47 48 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 27 32 3 17 15 2 10 14 3 13 3 13 9 20 37 9 20 37 9 20 37 4 8 4 8 4 8 23 24 23 24 5 6 5 6 1 38 39 1 38 39 2 41 42 2 41 42 28 43 44 28 43 44 13 32 13 32 13 32 3 49 3 49 11 47 48 11 47 48 11 47 48 55.1174 154.0604 -70.6025 -45.3807 -166.5845 79.7968 -106.6064 132.3475 16.243 -179.7404 0.7373 0.6712 -179.4119 -0.7997 -177.2966 111.007 -7.3967 -125.4014 -46.9235 -165.3272 76.668 -169.3291 7.4507 -14.1251 162.6548 11.4834 -165.5229 -137.2719 45.7218 121.3161 -138.0627 -8.6621 -59.4732 41.148 170.5486 -1.1071 175.8072 179.6559 -3.4299 0.3758 179.7301 179.9742 -0.4149 0.709 -179.6802 -90.2282 30.3645 146.9447 88.9602 -150.4471 -33.8669 -56.7687 -179.8668 63.5332 -172.7469 64.155 -52.445 61.7851 -61.313 -177.913 60.5383 -179.5208 -59.2936 177.0809 -62.9781 57.2491 -56.1438 63.7972 -175.9756 55.806 -63.534 176.7092 -62.8822 177.7778 58.021 172.0762 52.7362 -67.0206 -179.3383 -0.1432 0.6881 177.0712 -0.0544 179.8677 0.2873 -0.1997 -26.6272 157.2341 -165.3499 18.5114 12.7487 -105.8208 141.1348 125.1854 6.6159 -106.4285 -119.6012 121.8293 8.7848 47.8504 -128.8386 169.7338 -6.9551 -78.9825 104.3285 3.1996 -176.1229 179.939 0.6165 31.5037 -149.8505 -145.3194 33.3264 21.1449 140.022 -103.0416 -159.4917 -40.6146 76.3218 -82.267 33.1722 158.2367 98.3394 -146.2215 -21.157 -144.5593 -20.6254 93.3083 38.4527 162.3866 -83.6796 -58.2362 122.6506 179.7559 0.6427 62.3254 -116.7878 -0.4581 179.6338 178.6807 -1.2274 170.9114 -68.61 52.3039 53.004 173.4826 -65.6035 -68.9532 51.5255 172.4393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00164 0.00187 0.00235 0.00295 0.00313 0.00337 0.00347 0.00388 0.00522 0.00561 0.00628 0.00661 0.00806 0.00824 0.01009 0.01081 0.01135 0.01335 0.01388 0.01491 0.01548 0.01922 0.02126 0.02746 0.02852 0.02953 0.03282 0.03346 0.03361 0.03567 0.03754 0.03890 0.03992 0.04171 0.04253 0.04334 0.04371 0.04546 0.04693 0.04724 0.04759 0.04806 0.04838 0.04940 0.04964 0.05140 0.05196 0.05233 0.05414 0.05527 0.05621 0.06113 0.06928 0.07051 0.07234 0.07273 0.07522 0.08511 0.08523 0.08753 0.09286 0.09434 0.09763 0.10805 0.11859 0.11979 0.12152 0.12208 0.12754 0.13129 0.13488 0.13565 0.13689 0.13762 0.15107 0.15184 0.15378 0.15613 0.15827 0.15966 0.16378 0.17042 0.17266 0.17502 0.17629 0.17667 0.17804 0.18165 0.18563 0.18918 0.19016 0.19479 0.19605 0.19966 0.20046 0.20288 0.20547 0.21547 0.21772 0.21926 0.22162 0.22937 0.22996 0.23266 0.23959 0.24484 0.24586 0.24795 0.26367 0.27235 0.27623 0.28039 0.28287 0.29777 0.30659 0.31357 0.31999 0.32007 0.32216 0.33049 0.33089 0.33429 0.33530 0.34106 0.34188 0.34430 0.34535 0.34597 0.34777 0.34968 0.34983 0.35208 0.35366 0.35449 0.35491 0.35633 0.35735 0.35925 0.36273 0.36945 0.37315 0.37792 0.37979 0.38680 0.40557 0.41846 0.42685 0.42818 0.43913 0.45207 0.46418 0.46451 0.47133 0.47574 0.50642 0.53303 0.56240 0.57979 0.58393 0.60485 0.64275 0.76211 0.80520 0.85419 Angle between quadratic step and forces= 78.61 degrees. 1 2 0.00000402 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 3.46703 3.48402 3.54043 3.32024 3.31143 3.34292 2.28730 2.36444 2.38692 2.32362 2.75984 2.62512 2.65404 2.70190 2.57908 1.92660 2.57412 2.56699 2.74939 1.93780 2.85363 2.84753 2.84584 2.62669 2.47315 2.57213 2.51145 2.43291 2.57909 1.90899 1.91226 2.95671 2.06428 2.93454 2.06362 2.55923 2.91239 2.86679 2.83717 2.06828 2.07228 2.05237 2.06091 2.90000 2.84431 2.06102 2.07714 2.56923 2.90197 2.06393 2.06175 2.06218 2.06137 2.04064 2.05700 2.05810 2.05778 2.05582 2.05701 2.05876 1.63486 1.75526 1.54416 1.65765 2.20508 2.33542 2.12939 2.10752 2.04620 1.89031 2.10740 2.28541 1.87732 1.86154 1.87325 1.92585 1.98034 1.93975 1.94228 1.85294 1.85526 1.94676 2.05575 2.00102 1.99310 1.93279 2.04428 1.91239 1.53869 1.97775 2.03050 2.10574 2.04470 1.88494 1.47911 1.94783 1.97810 2.33037 2.35883 1.59236 2.07861 2.02915 2.17412 2.18429 2.10932 1.98952 2.02893 1.83495 1.89399 1.91035 1.92782 1.85855 1.96061 1.79564 1.85391 1.96092 1.95585 1.92792 2.24117 2.01714 2.02458 2.15181 2.11346 2.01663 2.04134 1.86031 1.85349 1.92562 1.90582 1.86892 2.07727 2.02094 2.18488 2.15045 2.25323 1.87948 1.91511 1.86394 1.88397 1.94023 1.96219 1.89495 1.96807 1.86735 1.86128 1.94820 1.91235 1.90347 1.92227 2.10889 2.25202 1.99500 2.11844 2.16798 1.89026 1.89224 1.89577 1.92875 1.92548 1.93026 1.91017 1.88776 1.89375 1.91269 1.93222 1.92655 0.96198 2.68886 -1.23225 -0.79204 -2.90745 1.39272 -1.86063 2.30990 0.28349 -3.13706 0.01287 0.01171 -3.13133 -0.01396 -3.09441 1.93744 -0.12910 -2.18867 -0.81897 -2.88550 1.33811 -2.95535 0.13004 -0.24653 2.83886 0.20042 -2.88892 -2.39585 0.79800 2.11737 -2.40965 -0.15118 -1.03800 0.71817 2.97663 -0.01932 3.06841 3.13559 -0.05986 0.00656 3.13688 3.14114 -0.00724 0.01237 -3.13601 -1.57478 0.52996 2.56467 1.55265 -2.62580 -0.59109 -0.99080 -3.13927 1.10886 -3.01500 1.11972 -0.91534 1.07835 -1.07011 -3.10517 1.05659 -3.13323 -1.03487 3.09064 -1.09918 0.99918 -0.97989 1.11347 -3.07135 0.97400 -1.10888 3.08416 -1.09750 3.10281 1.01266 3.00330 0.92042 -1.16973 -3.13004 -0.00250 0.01201 3.09047 -0.00095 3.13928 0.00501 -0.00349 -0.46473 2.74425 -2.88590 0.32309 0.22251 -1.84692 2.46327 2.18490 0.11547 -1.85753 -2.08744 2.12632 0.15332 0.83515 -2.24866 2.96241 -0.12139 -1.37851 1.82088 0.05584 -3.07392 3.14053 0.01076 0.54984 -2.61538 -2.53630 0.58166 0.36905 2.44384 -1.79841 -2.78366 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.46703 3.48402 3.54043 3.32024 3.31143 3.34292 2.28730 2.36444 2.38692 2.32362 2.75984 2.62512 2.65404 2.70190 2.57908 1.92660 2.57412 2.56699 2.74939 1.93780 2.85363 2.84753 2.84584 2.62669 2.47315 2.57213 2.51145 2.43291 2.57909 1.90899 1.91226 2.95671 2.06428 2.93454 2.06362 2.55923 2.91239 2.86679 2.83717 2.06828 2.07228 2.05237 2.06091 2.90000 2.84431 2.06102 2.07714 2.56923 2.90197 2.06393 2.06175 2.06218 2.06137 2.04064 2.05700 2.05810 2.05778 2.05582 2.05701 2.05876 1.63486 1.75526 1.54416 1.65765 2.20508 2.33542 2.12939 2.10752 2.04620 1.89031 2.10740 2.28541 1.87732 1.86154 1.87325 1.92585 1.98034 1.93975 1.94228 1.85294 1.85526 1.94676 2.05575 2.00102 1.99310 1.93279 2.04428 1.91239 1.53869 1.97775 2.03050 2.10574 2.04470 1.88494 1.47911 1.94783 1.97810 2.33037 2.35883 1.59236 2.07861 2.02915 2.17412 2.18429 2.10932 1.98952 2.02893 1.83495 1.89399 1.91035 1.92782 1.85855 1.96061 1.79564 1.85391 1.96092 1.95585 1.92792 2.24117 2.01714 2.02458 2.15181 2.11346 2.01663 2.04134 1.86031 1.85349 1.92562 1.90582 1.86892 2.07727 2.02094 2.18488 2.15045 2.25323 1.87948 1.91511 1.86394 1.88397 1.94023 1.96219 1.89495 1.96807 1.86735 1.86128 1.94820 1.91235 1.90347 1.92227 2.10889 2.25202 1.99500 2.11844 2.16798 1.89026 1.89224 1.89577 1.92875 1.92548 1.93026 1.91017 1.88776 1.89375 1.91269 1.93222 1.92655 0.96198 2.68886 -1.23225 -0.79204 -2.90745 1.39272 -1.86063 2.30990 0.28349 -3.13706 0.01287 0.01171 -3.13133 -0.01396 -3.09441 1.93744 -0.12910 -2.18867 -0.81897 -2.88551 1.33811 -2.95535 0.13004 -0.24653 2.83886 0.20042 -2.88892 -2.39585 0.79800 2.11736 -2.40965 -0.15118 -1.03800 0.71817 2.97663 -0.01932 3.06841 3.13559 -0.05986 0.00656 3.13688 3.14114 -0.00724 0.01237 -3.13601 -1.57478 0.52996 2.56467 1.55265 -2.62580 -0.59109 -0.99080 -3.13927 1.10886 -3.01500 1.11971 -0.91534 1.07835 -1.07011 -3.10517 1.05659 -3.13323 -1.03487 3.09064 -1.09918 0.99918 -0.97990 1.11347 -3.07136 0.97400 -1.10888 3.08416 -1.09750 3.10281 1.01266 3.00329 0.92042 -1.16973 -3.13004 -0.00250 0.01201 3.09047 -0.00095 3.13928 0.00501 -0.00349 -0.46473 2.74425 -2.88590 0.32308 0.22251 -1.84692 2.46327 2.18490 0.11547 -1.85753 -2.08743 2.12632 0.15332 0.83515 -2.24866 2.96241 -0.12139 -1.37851 1.82088 0.05584 -3.07392 3.14053 0.01076 0.54984 -2.61539 -2.53630 0.58166 0.36905 2.44384 -1.79842 -2.78366 -0.70886 1.33207 -1.43583 0.57897 2.76175 1.71635 -2.55204 -0.36926 -2.52304 -0.35998 1.62854 0.67113 2.83418 -1.46048 -1.01641 2.14066 3.13733 0.01122 1.08778 -2.03833 -0.00799 3.13520 3.11857 -0.02142 2.98297 -1.19747 0.91287 0.92509 3.02784 -1.14500 -1.20346 0.89929 3.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.504367e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 15 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 27 27 28 30 30 30 31 31 32 34 34 34 35 35 35 18 23 24 29 32 33 20 25 25 26 18 20 21 19 26 40 15 29 30 12 31 34 35 28 33 16 29 16 33 56 57 19 36 20 37 22 25 23 24 38 39 41 42 27 28 43 44 32 31 45 46 47 48 49 50 51 52 53 54 55 1.8347 1.8437 1.8735 1.757 1.7523 1.769 1.2104 1.2512 1.2631 1.2296 1.4604 1.3892 1.4045 1.4298 1.3648 1.0195 1.3622 1.3584 1.4549 1.0254 1.5101 1.5068 1.506 1.39 1.3087 1.3611 1.329 1.2874 1.3648 1.0102 1.0119 1.5646 1.0924 1.5529 1.092 1.3543 1.5412 1.517 1.5014 1.0945 1.0966 1.0861 1.0906 1.5346 1.5051 1.0906 1.0992 1.3596 1.5357 1.0922 1.091 1.0913 1.0908 1.0799 1.0885 1.0891 1.0889 1.0879 1.0885 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 18 24 32 18 18 20 19 19 26 15 15 29 12 12 12 31 31 34 28 16 10 14 33 33 56 1 1 1 8 8 19 9 9 9 18 18 20 4 4 8 8 8 22 21 21 23 1 1 1 22 22 38 2 2 2 22 22 41 5 5 6 7 7 9 26 26 26 28 28 43 13 13 27 2 2 10 10 10 10 31 31 45 11 11 11 30 30 47 3 3 28 3 3 13 11 11 11 50 50 51 11 11 11 53 53 54 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 23 29 33 20 21 21 26 40 40 29 30 30 31 34 35 34 35 35 33 29 16 15 56 57 57 8 19 36 19 36 36 18 20 37 20 37 37 8 19 19 22 25 25 23 24 24 22 38 39 38 39 39 22 41 42 41 42 42 6 21 21 9 27 27 28 43 44 43 44 44 27 32 32 10 14 14 31 45 46 45 46 46 30 47 48 47 48 48 28 49 49 13 17 17 50 51 52 51 52 52 53 54 55 54 55 55 93.6704 100.5692 88.4739 94.9761 126.3417 133.8095 122.0049 120.7522 117.2385 108.3067 120.7451 130.9442 107.5628 106.6582 107.3294 110.3433 113.465 111.1392 111.2845 106.1655 106.2987 111.5413 117.7857 114.6498 114.1962 110.7405 117.1288 109.5718 88.1606 113.3165 116.339 120.6501 117.1527 107.999 84.7466 111.6023 113.3365 133.5204 135.151 91.2356 119.0958 116.2618 124.568 125.1503 120.8553 113.9913 116.2492 105.1351 108.5179 109.4549 110.4557 106.4873 112.3345 102.8825 106.2212 112.3526 112.0621 110.4615 128.4097 115.5737 116.0 123.2899 121.0924 115.5445 116.9603 106.588 106.1972 110.33 109.1954 107.0813 119.0187 115.7912 125.1847 123.2119 129.1006 107.6862 109.7274 106.7961 107.9433 111.1668 112.4254 108.5724 112.7619 106.9912 106.6438 111.6234 109.5696 109.061 110.1382 120.8306 129.0311 114.3052 121.3778 124.2162 108.304 108.4172 108.6198 110.5095 110.3218 110.5957 109.4446 108.1605 108.5041 109.589 110.7081 110.3832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 23 23 23 18 18 18 29 29 29 24 24 33 33 32 32 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 40 40 40 19 19 40 40 29 30 15 15 30 30 15 15 15 29 29 29 12 12 12 34 34 34 35 35 35 12 12 12 31 31 31 35 35 35 12 12 12 31 31 31 34 34 34 33 33 28 28 29 16 16 10 56 56 57 57 1 1 1 8 8 8 36 36 36 9 9 18 18 37 37 8 8 25 25 8 8 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 7 9 9 9 26 26 43 43 44 44 13 13 27 27 10 10 10 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 18 18 18 23 23 23 24 24 24 29 29 32 32 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 15 15 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 28 28 33 33 16 29 29 16 33 33 33 33 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 31 31 31 31 31 31 31 31 8 19 36 22 38 39 22 41 42 10 14 28 49 13 17 1 19 36 1 19 36 4 19 4 19 22 25 22 25 18 20 37 18 20 37 7 27 7 27 16 16 2 14 2 14 31 45 46 31 45 46 30 47 48 30 47 48 30 47 48 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 27 32 3 17 15 2 10 14 3 13 3 13 9 20 37 9 20 37 9 20 37 4 8 4 8 4 8 23 24 23 24 5 6 5 6 1 38 39 1 38 39 2 41 42 2 41 42 28 43 44 28 43 44 13 32 13 32 13 32 3 49 3 49 11 47 48 11 47 48 11 47 55.1174 154.0604 -70.6025 -45.3807 -166.5845 79.7968 -106.6064 132.3475 16.243 -179.7404 0.7373 0.6712 -179.4119 -0.7997 -177.2966 111.007 -7.3967 -125.4014 -46.9235 -165.3272 76.668 -169.3291 7.4507 -14.1251 162.6548 11.4834 -165.5229 -137.2719 45.7218 121.3161 -138.0627 -8.6621 -59.4732 41.148 170.5486 -1.1071 175.8072 179.6559 -3.4299 0.3758 179.7301 179.9742 -0.4149 0.709 -179.6802 -90.2282 30.3645 146.9447 88.9602 -150.4471 -33.8669 -56.7687 -179.8668 63.5332 -172.7469 64.155 -52.445 61.7851 -61.313 -177.913 60.5383 -179.5208 -59.2936 177.0809 -62.9781 57.2491 -56.1438 63.7972 -175.9756 55.806 -63.534 176.7092 -62.8822 177.7778 58.021 172.0762 52.7362 -67.0206 -179.3383 -0.1432 0.6881 177.0712 -0.0544 179.8677 0.2873 -0.1997 -26.6272 157.2341 -165.3499 18.5114 12.7487 -105.8208 141.1348 125.1854 6.6159 -106.4285 -119.6012 121.8293 8.7848 47.8504 -128.8386 169.7338 -6.9551 -78.9825 104.3285 3.1996 -176.1229 179.939 0.6165 31.5037 -149.8505 -145.3194 33.3264 21.1449 140.022 -103.0416 -159.4917 -40.6146 76.3218 -82.267 33.1722 158.2367 98.3394 -146.2215 -21.157 -144.5593 -20.6254 93.3083 38.4527 162.3866 -83.6796 -58.2362 122.6506 179.7559 0.6427 62.3254 -116.7878 -0.4581 179.6338 178.6807 -1.2274 170.9114 -68.61 52.3039 53.004 173.4826 -65.6035 -68.9532 51.5255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 57 57 57 1.00e+00 60 F 0.1372869 0.0505941 0.0430639 1 -2687.97997873 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 6.85D-14 1.00D-09 XBig12= 3.18D+02 5.62D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.85D-14 1.00D-09 XBig12= 6.71D+01 1.16D+00. 171 vectors produced by pass 2 Test12= 6.85D-14 1.00D-09 XBig12= 7.49D-01 1.06D-01. 171 vectors produced by pass 3 Test12= 6.85D-14 1.00D-09 XBig12= 5.44D-03 7.81D-03. 171 vectors produced by pass 4 Test12= 6.85D-14 1.00D-09 XBig12= 1.34D-05 4.54D-04. 142 vectors produced by pass 5 Test12= 6.85D-14 1.00D-09 XBig12= 1.85D-08 9.70D-06. 47 vectors produced by pass 6 Test12= 6.85D-14 1.00D-09 XBig12= 2.03D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 6.85D-14 1.00D-09 XBig12= 2.08D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1047 with 174 vectors. Isotropic polarizability for W= 0.000000 406.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT26899.100S 2025-11-20T13:28:22.000 -19.07253 -19.06854 -14.49148 -14.45042 -14.41555 -14.40538 -14.38003 -14.36772 -14.36564 -14.36466 -14.33326 -10.30124 -10.29930 -10.29840 -10.29598 -10.27727 -10.27532 -10.26101 -10.26031 -10.25947 -10.25854 -10.24631 -10.23235 -10.22652 -10.22567 -10.22390 -10.21251 -10.20611 -10.20551 -7.97613 -7.96900 -7.94324 -5.94034 -5.93678 -5.93454 -5.93252 -5.92983 -5.92408 -5.90798 -5.90519 -5.89783 -1.14627 -1.05570 -1.04056 -1.04034 -1.00547 -0.98534 -0.98283 -0.96739 -0.92865 -0.91691 -0.90979 -0.90836 -0.83933 -0.81878 -0.80099 -0.79762 -0.78982 -0.77920 -0.77023 -0.73660 -0.72692 -0.70072 -0.69268 -0.68543 -0.67793 -0.65531 -0.62732 -0.61285 -0.60634 -0.59195 -0.58928 -0.58583 -0.57227 -0.55800 -0.55297 -0.53777 -0.51975 -0.51417 -0.51141 -0.50358 -0.50080 -0.49230 -0.49097 -0.48754 -0.47752 -0.47231 -0.46448 -0.45755 -0.45087 -0.44826 -0.43805 -0.43678 -0.42969 -0.42870 -0.42688 -0.42600 -0.42435 -0.42070 -0.41266 -0.40992 -0.40932 -0.40548 -0.40384 -0.39514 -0.39200 -0.38659 -0.38103 -0.38054 -0.37076 -0.36454 -0.35878 -0.35141 -0.34105 -0.33301 -0.32541 -0.32220 -0.31126 -0.30026 -0.29953 -0.29043 -0.28814 -0.28272 -0.26149 -0.25374 -0.24803 -0.24124 -0.22916 -0.22485 -0.21917 -0.21430 -0.21089 -0.03327 -0.02719 -0.00933 0.00709 0.01059 0.01261 0.01625 0.02178 0.02736 0.03704 0.05055 0.06137 0.06718 0.07242 0.07568 0.08914 0.09734 0.09906 0.10229 0.10443 0.10717 0.11023 0.11668 0.12257 0.12538 0.12738 0.13569 0.13956 0.13997 0.14452 0.14745 0.15120 0.15389 0.15628 0.16030 0.16442 0.16775 0.16848 0.17402 0.17913 0.18089 0.18799 0.19892 0.20343 0.20954 0.21430 0.21924 0.22312 0.22689 0.23865 0.24835 0.25409 0.26891 0.27213 0.27822 0.27902 0.29905 0.30508 0.31370 0.32702 0.33254 0.33705 0.34358 0.35087 0.35714 0.36503 0.37386 0.37915 0.38366 0.38458 0.38872 0.39650 0.40543 0.41161 0.41572 0.43166 0.43488 0.44612 0.45177 0.45490 0.45674 0.46099 0.46947 0.48471 0.50016 0.50397 0.50480 0.51586 0.52143 0.52512 0.52990 0.53783 0.54276 0.54425 0.54749 0.54832 0.55194 0.55930 0.55990 0.58047 0.58399 0.58589 0.58725 0.59257 0.59892 0.61186 0.61480 0.61583 0.62354 0.63219 0.63378 0.64068 0.65134 0.65446 0.65714 0.65986 0.66357 0.66689 0.67338 0.68218 0.68793 0.69107 0.69281 0.69949 0.70632 0.71145 0.71735 0.72428 0.72713 0.73162 0.73850 0.74162 0.74794 0.75322 0.76283 0.76476 0.77081 0.77246 0.77606 0.78250 0.78426 0.79285 0.79913 0.80971 0.81080 0.81532 0.82064 0.82204 0.82745 0.83031 0.83350 0.83569 0.83773 0.84251 0.84665 0.84718 0.85207 0.85663 0.85724 0.86418 0.86781 0.87387 0.87650 0.87909 0.88494 0.88750 0.89190 0.89805 0.90040 0.90546 0.90970 0.91209 0.91371 0.91904 0.92381 0.92617 0.93012 0.93542 0.94325 0.94676 0.94984 0.96430 0.97168 0.97444 0.97899 0.98411 1.00044 1.00272 1.00756 1.00989 1.01523 1.01862 1.02581 1.02925 1.03309 1.04362 1.04840 1.05487 1.05942 1.07079 1.08002 1.09019 1.09441 1.10137 1.10721 1.11216 1.11925 1.12728 1.14249 1.15562 1.16283 1.17934 1.18467 1.19062 1.20263 1.21173 1.22708 1.24898 1.25535 1.26935 1.27616 1.29045 1.30252 1.31987 1.32159 1.32728 1.33539 1.34497 1.36375 1.37089 1.38674 1.39184 1.39386 1.40035 1.40365 1.41038 1.41899 1.42940 1.43672 1.45096 1.45627 1.47685 1.47996 1.48761 1.49592 1.51500 1.52363 1.53057 1.53879 1.54338 1.56188 1.57375 1.58416 1.58615 1.60704 1.61005 1.61562 1.61756 1.63033 1.63749 1.66429 1.66672 1.67747 1.68114 1.69197 1.69795 1.71997 1.72756 1.73071 1.74476 1.75443 1.75611 1.76667 1.77309 1.78322 1.78810 1.79222 1.79608 1.80697 1.81095 1.81554 1.82478 1.82615 1.82957 1.83945 1.84625 1.84932 1.86212 1.86826 1.87123 1.88402 1.88891 1.89269 1.90209 1.90295 1.90683 1.92133 1.92805 1.93709 1.94075 1.94484 1.94773 1.96251 1.96416 1.97285 1.98346 1.98668 1.99049 1.99879 1.99943 2.00207 2.01354 2.03024 2.03167 2.04385 2.04581 2.05134 2.05149 2.05758 2.06390 2.06914 2.07567 2.08042 2.08515 2.09729 2.10607 2.12592 2.12879 2.13125 2.14139 2.15002 2.15722 2.17301 2.17887 2.18367 2.18806 2.20018 2.20872 2.21649 2.22197 2.22727 2.24833 2.24931 2.25705 2.25906 2.26551 2.27060 2.28238 2.28967 2.29351 2.29533 2.29716 2.31115 2.32259 2.32719 2.33883 2.34019 2.34360 2.34850 2.35057 2.37274 2.37878 2.38098 2.41035 2.41155 2.42206 2.42358 2.42921 2.43621 2.44021 2.45081 2.46049 2.46410 2.48569 2.48925 2.49411 2.50453 2.51317 2.53225 2.53678 2.54387 2.55554 2.56331 2.56530 2.56772 2.57200 2.59328 2.59807 2.60228 2.60401 2.60784 2.61211 2.62277 2.62771 2.63467 2.65547 2.65915 2.66460 2.67382 2.67952 2.68683 2.69461 2.69520 2.71712 2.72454 2.73178 2.73887 2.74554 2.75218 2.76139 2.78648 2.78828 2.79364 2.81200 2.83032 2.83465 2.85064 2.85461 2.85619 2.87193 2.88304 2.88772 2.89132 2.89764 2.91301 2.91796 2.92543 2.94399 2.94755 2.96660 2.97069 2.98058 3.00542 3.01077 3.02240 3.05632 3.07840 3.11084 3.11498 3.14228 3.14633 3.16508 3.20348 3.21888 3.21925 3.24492 3.26876 3.28670 3.29537 3.30860 3.31936 3.32846 3.35371 3.37270 3.38462 3.42636 3.43312 3.44601 3.44931 3.45302 3.45751 3.47604 3.48666 3.49953 3.51689 3.52411 3.55752 3.71496 3.87935 3.92339 3.94700 3.96444 4.01760 4.02248 4.05731 4.08943 4.11008 4.13746 4.14868 4.17256 4.18100 4.19895 4.22523 4.27712 4.31259 4.32005 4.39226 4.39468 4.39902 4.42110 4.44796 4.46645 4.49407 4.50913 4.51914 4.61489 4.63223 4.66874 4.71812 4.95846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S S S O O O O N N N N H N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.065244 0.182230 0.214396 -0.509803 -0.629131 -0.622311 -0.557029 -0.487580 -0.511468 -0.320769 -0.444427 0.377430 -0.525226 -0.377672 -0.077272 -0.115967 -0.622385 -0.065419 -0.054629 0.575261 0.219550 0.053340 -0.401815 -0.377287 0.490393 0.576080 -0.321794 0.301475 0.317978 -0.092157 -0.069735 -0.351140 0.285898 -0.202217 -0.210362 0.165146 0.168966 0.163401 0.167407 0.300286 0.172222 0.166435 0.141816 0.164608 0.191169 0.189212 0.199196 0.196593 0.151667 0.186165 0.192016 0.187672 0.187604 0.189018 0.194571 0.308871 0.304276 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S S O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C 0.065244 0.182230 0.214396 -0.509803 -0.629131 -0.622311 -0.557029 -0.487580 -0.211182 -0.320769 -0.066998 -0.525226 -0.377672 -0.077272 -0.115967 -0.009238 0.099727 0.114338 0.575261 0.219550 0.053340 -0.071008 -0.038629 0.490393 0.576080 -0.015371 0.301475 0.317978 0.288225 0.326055 -0.199473 0.285898 0.363637 0.360831 -0.00000 451.866 70.268 386.063 0.285 59.741 380.769 491.695 84.191 459.646 3.327 65.893 479.107 -1.2569 -0.0019 -0.0015 -0.0011 3.7633 4.4990 8.9715 11.3849 16.8769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5873 10.6019 16.6319 24.7070 28.2812 30.9836 40.3843 47.1234 57.0985 66.2581 72.3918 78.2134 86.9569 90.1706 99.7077 116.8990 123.3509 128.1928 145.6525 158.4916 178.2758 202.3710 209.8939 214.7945 225.8104 238.5803 247.9246 253.4869 260.0471 268.8110 276.4872 294.1271 315.2273 325.5469 341.7070 348.4355 367.2107 387.7606 405.3287 410.6233 420.0818 428.6975 449.6806 469.6253 474.4540 479.9381 493.0819 494.2383 518.7469 539.4007 578.1008 590.5879 595.4178 607.0319 636.3473 650.4995 659.1140 666.8622 695.8137 699.1929 707.1669 712.1755 724.9968 729.5640 749.8950 758.6558 778.6707 787.3726 798.9606 805.4517 820.3098 843.3190 848.3046 870.5756 898.1519 931.3084 947.9496 952.6368 954.5966 985.1085 991.4380 998.9718 1004.4850 1017.2659 1044.0062 1056.6312 1073.4621 1073.9721 1096.3220 1112.3492 1122.0788 1124.2557 1153.7269 1164.4747 1179.8137 1191.3998 1201.8336 1204.6682 1212.1304 1216.8163 1246.4025 1247.6077 1257.0709 1267.6761 1279.9305 1290.1857 1301.4428 1313.1995 1314.5623 1319.4370 1325.0946 1347.1273 1354.6448 1363.3251 1363.5122 1369.2309 1372.8230 1395.9998 1432.7546 1442.5443 1448.6387 1456.0150 1458.3429 1461.8591 1462.5051 1463.9121 1472.8679 1484.2042 1488.3880 1497.3579 1503.8644 1510.7788 1513.1383 1522.4069 1561.7825 1582.1969 1601.7647 1647.4098 1672.6720 1709.4067 1747.3651 1840.1981 3034.4539 3045.7962 3097.7016 3099.4835 3102.3982 3103.2008 3104.6921 3112.2897 3117.9729 3125.0513 3143.8786 3154.9107 3178.0414 3201.3116 3202.0693 3204.5026 3206.1778 3212.8210 3279.7537 3456.8100 3461.7886 3578.1580 3694.3946 6.8903 6.1253 9.0160 6.1624 10.0664 7.3035 6.3232 7.4627 10.0424 2.8483 6.1488 9.0276 6.1592 7.7902 9.5540 2.6535 6.0470 8.9618 8.3594 4.7959 4.2525 3.1956 1.7722 2.1383 6.1264 6.2400 4.8370 1.5884 2.0699 5.6821 5.6626 8.2742 4.6183 1.1045 4.3958 6.0903 3.3084 4.4225 5.8750 2.8544 7.8735 3.2355 4.0978 3.0270 1.4266 4.0032 6.5788 6.0510 3.7858 6.3078 5.4444 4.3200 7.2004 4.0059 3.7442 4.4547 6.0377 4.8810 10.9936 1.7987 1.4064 2.3124 11.2021 5.1197 5.0606 4.1733 7.4268 5.7937 9.5571 1.3312 8.2910 4.2092 3.2337 2.1626 1.9463 4.4528 2.7122 3.0701 3.3410 3.9311 3.2087 3.7863 3.5629 5.4572 3.3108 2.4688 1.2449 5.4248 3.8615 2.7829 2.1804 3.1401 1.2920 1.5674 1.9663 2.0708 2.2850 1.1483 1.6092 1.8910 1.5297 2.1558 1.6648 1.4008 1.2238 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