Gaussian 16 GINC-EXP-8-05 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 25-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 44 44 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 353.71589999999975 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3445,1.7131,-.7687;-1.1168,.7568,-1.1606;.3082,1.7898,.4377;-.5308,-1.0595,.4593;-.9208,-2.3499,1.098;-1.6712,-3.3129,.4074;-.5404,-2.6151,2.4226;-2.0391,-4.5047,1.0286;-1.9523,-3.1397,-.6339;-.9149,-3.804,3.0449;.0383,-1.8739,2.9799;-1.6648,-4.7528,2.3494;-2.6157,-5.2478,.4732;-.6206,-3.9887,4.0805;-1.9538,-5.6875,2.8355;1.2777,.6817,.7032;2.6739,1.0514,1.032;3.2675,2.1612,.4118;3.4356,.3104,1.947;4.5853,2.5156,.681;2.6989,2.756,-.3069;4.7538,.6554,2.2293;2.9924,-.5403,2.4692;5.3201,1.7564,1.5899;5.0391,3.3758,.1866;5.3342,.077,2.9498;-1.7581,.8962,-2.4997;-2.1904,-.2259,-3.2205;-1.9105,2.1705,-3.0652;-2.7612,-.0754,-4.4831;-2.0626,-1.2284,-2.8064;-2.4861,2.3193,-4.3233;-1.5788,3.0428,-2.4988;-2.9127,1.1963,-5.0353;-3.0856,-.9576,-5.0393;-2.6071,3.3174,-4.7502;-3.3647,1.3137,-6.023;.8215,-.5937,.7409;1.5236,-1.3745,1.0466;-1.4067,-.4382,-.3813;-2.3754,-.9109,-.5573;6.973,2.1973,1.9388;.1713,2.7655,1.2206;-.285,3.4784,.7675; g16 Output=H-668.log nprocshared=44 mem=120GB chk=h668.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-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 SMD(DCM)-wB97x-D/def2-SVP 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.2901 1.3738 1.4914 1.4558 1.4961 1.2584 1.4917 1.4578 1.3637 1.4027 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4813 1.355 1.403 1.4023 1.3909 1.0925 1.3916 1.0921 1.3937 1.091 1.3934 1.0911 1.7459 1.4019 1.4024 1.3938 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 1.0921 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 126.3367 117.4441 124.406 118.1489 114.9815 122.5447 122.2994 115.8644 119.3502 124.6997 121.5283 119.786 118.6848 120.5949 119.8798 119.5112 120.659 119.7713 119.5581 120.2238 119.6439 120.1305 120.1473 119.6853 120.1672 119.6858 120.1647 120.149 117.7322 118.9397 123.0976 119.8708 121.6581 118.4686 121.1164 120.0817 118.7964 121.0514 120.2147 118.7206 119.1403 120.4809 120.3788 119.1975 120.4268 120.373 121.022 119.4673 119.5098 121.2909 119.5881 119.1091 120.3657 120.2501 119.3707 120.4437 118.933 120.6209 120.1094 119.7177 120.1725 120.0921 119.7952 120.1122 119.8789 120.0562 120.0649 127.4258 114.9205 117.6218 125.1711 116.4639 118.1524 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 178.2288 -1.3942 60.6905 -124.0093 156.3395 -22.3921 -24.0133 157.2551 -33.9501 151.4667 146.4294 -28.1538 124.995 -60.3487 -50.318 124.3384 -11.6167 163.3425 -139.4383 40.9193 37.3528 -142.2896 -155.2586 22.6184 28.1438 -153.9792 -174.3244 0.1755 2.163 176.6629 -179.1934 2.1791 0.4528 -178.1747 178.8553 0.104 -0.7972 -179.5486 0.074 -179.4396 178.7065 -0.8071 0.6156 -179.2448 179.3696 -0.4909 -0.2667 179.999 179.2446 -0.4898 -0.0761 179.6583 179.7837 -0.4819 -35.8836 144.7044 149.6994 -29.7127 4.5431 -173.2839 178.8962 1.0692 -178.6955 0.4467 0.7352 179.8775 178.8831 -2.461 -0.537 178.1189 -0.4247 179.5027 -179.5777 0.3497 0.0342 179.4426 -178.6413 0.7671 -0.0984 -179.7641 179.9741 0.3085 0.2913 179.9568 -179.1174 0.5481 -178.6125 0.04 0.1251 178.7776 178.9251 -1.6263 0.1656 179.6143 -0.3435 179.4161 -179.0077 0.7518 -0.2384 179.5048 -179.6777 0.0655 0.2706 -179.7082 -179.4879 0.5334 0.0195 179.9983 -179.7229 0.2559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00733 0.00898 0.01081 0.01158 0.01300 0.01485 0.01691 0.01716 0.01786 0.01821 0.01858 0.01968 0.02051 0.02085 0.02099 0.02117 0.02127 0.02130 0.02143 0.02147 0.02148 0.02154 0.02155 0.02160 0.02161 0.02164 0.02165 0.02167 0.02171 0.02179 0.02184 0.02191 0.02201 0.02231 0.02331 0.02368 0.02462 0.02825 0.03505 0.04663 0.12361 0.14928 0.15425 0.15649 0.15973 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16021 0.16031 0.16050 0.16110 0.16337 0.16493 0.17055 0.20085 0.21585 0.21896 0.21999 0.22005 0.22015 0.22065 0.22958 0.23240 0.23411 0.23686 0.23878 0.24148 0.24773 0.24944 0.25436 0.26314 0.27396 0.27855 0.29876 0.30903 0.33663 0.34111 0.34250 0.34476 0.34500 0.34524 0.34533 0.34540 0.34541 0.34545 0.34550 0.34559 0.34636 0.34659 0.34685 0.34696 0.34830 0.34929 0.35303 0.36024 0.37622 0.38637 0.41885 0.41936 0.42285 0.42485 0.42876 0.43640 0.44811 0.45499 0.45772 0.45873 0.46262 0.46323 0.46507 0.46672 0.46767 0.46911 0.47103 0.47473 0.47864 0.51273 0.55667 0.62923 0.69358 0.80164 -2.50793562e-08 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 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 2.49136 2.45416 2.78125 2.69818 2.74882 2.47171 2.80785 2.73125 2.60066 2.65233 2.65423 2.63064 2.06342 2.63042 2.06518 2.63624 2.06350 2.63636 2.06346 2.06402 2.80413 2.58021 2.65085 2.64735 2.62623 2.06470 2.62967 2.06366 2.63571 2.06144 2.63260 2.06157 3.29282 2.65691 2.65673 2.62792 2.06317 2.62534 2.06185 2.63753 2.06289 2.63918 2.06313 2.06420 2.06579 2.06216 1.84425 2.32704 2.03756 2.14387 2.09911 2.18683 2.07359 2.02055 2.02405 2.07221 2.18394 2.11799 2.08856 2.07653 2.10135 2.09780 2.08363 2.10204 2.09674 2.08406 2.09757 2.08823 2.09737 2.09648 2.08879 2.09791 2.09226 2.09570 2.09521 2.06934 2.09713 2.11469 2.09687 2.10888 2.07714 2.10744 2.10137 2.07421 2.10736 2.09976 2.07579 2.08003 2.10162 2.10153 2.08006 2.10178 2.10132 2.11428 2.08440 2.08450 2.10705 2.09219 2.08341 2.09672 2.10439 2.08170 2.09824 2.08315 2.10165 2.09538 2.09002 2.09777 2.09466 2.09165 2.09686 2.09794 2.09236 2.09288 2.27428 1.99538 2.01307 2.19906 2.02946 2.05339 1.91856 -2.86391 0.35570 0.44024 -2.77597 2.84089 -0.26532 -0.37660 2.80038 -0.54323 2.65434 2.67904 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0.00013 0.00012 0.00008 -0.00011 -0.00005 -0.00006 -0.00000 -0.00002 -0.00004 -0.00007 -0.00009 0.00002 0.00006 0.00006 0.00009 -0.00004 0.00001 -0.00007 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00003 0.00014 0.00008 0.00013 0.00007 0.00002 -0.00003 -0.00004 -0.00008 -0.00002 0.00003 0.00003 0.00009 0.00001 -0.00002 0.00006 0.00003 -0.00001 0.00003 -0.00006 -0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 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-0.00017 -0.00002 -0.00020 -0.00005 0.00007 -0.00000 0.00009 0.00002 -0.00004 0.00001 0.00006 0.00010 0.00003 0.00004 -0.00006 -0.00005 -0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00039 -0.00039 -0.00033 -0.00033 0.00014 -0.00001 0.00008 -0.00007 0.00000 -0.00006 0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 2.49131 2.45412 2.78124 2.69817 2.74881 2.47166 2.80782 2.73122 2.60063 2.65232 2.65422 2.63064 2.06342 2.63042 2.06518 2.63625 2.06350 2.63636 2.06346 2.06402 2.80414 2.58019 2.65083 2.64733 2.62624 2.06469 2.62968 2.06367 2.63572 2.06144 2.63260 2.06157 3.29281 2.65690 2.65673 2.62792 2.06317 2.62534 2.06185 2.63753 2.06289 2.63919 2.06313 2.06420 2.06579 2.06217 1.84426 2.32698 2.03756 2.14392 2.09906 2.18687 2.07359 2.02052 2.02405 2.07223 2.18393 2.11798 2.08857 2.07654 2.10135 2.09780 2.08362 2.10204 2.09674 2.08406 2.09756 2.08823 2.09737 2.09648 2.08879 2.09792 2.09226 2.09570 2.09522 2.06934 2.09715 2.11465 2.09685 2.10888 2.07715 2.10743 2.10137 2.07421 2.10736 2.09977 2.07578 2.08003 2.10161 2.10154 2.08006 2.10178 2.10132 2.11427 2.08441 2.08450 2.10705 2.09219 2.08342 2.09672 2.10440 2.08170 2.09823 2.08315 2.10166 2.09537 2.09002 2.09777 2.09466 2.09165 2.09686 2.09795 2.09236 2.09288 2.27429 1.99539 2.01307 2.19907 2.02944 2.05338 1.91850 -2.86390 0.35575 0.44016 -2.77608 2.84096 -0.26527 -0.37656 2.80039 -0.54326 2.65437 2.67904 -0.40651 2.54967 -0.65968 -0.51930 2.55453 0.03317 3.10713 -2.46133 0.69548 0.60160 -2.52478 -2.81227 0.29547 0.41368 -2.76176 -3.08934 -0.00448 -0.03424 3.05062 -3.12239 0.05029 0.00409 -3.10641 3.11027 -0.00270 -0.01648 -3.12944 0.00813 -3.12657 3.11888 -0.01582 0.01666 -3.12364 3.12983 -0.01046 -0.00809 3.13800 3.12657 -0.01052 -0.00427 3.13282 3.13601 -0.01008 -0.80033 2.36783 2.40973 -0.70529 0.04531 -3.06216 3.11735 0.00988 -3.10440 0.01715 0.01110 3.13266 3.11159 -0.05529 -0.00373 3.11257 -0.00979 3.12894 -3.13165 0.00707 -0.00475 3.13068 -3.12140 0.01404 0.00107 -3.13725 -3.13766 0.00721 0.00615 -3.13872 -3.12929 0.00903 -3.10670 0.00531 -0.00029 3.11172 3.11202 -0.04742 0.00531 3.12905 -0.00475 3.13056 -3.11715 0.01816 -0.00526 3.13145 -3.12881 0.00790 0.00484 -3.13715 -3.13045 0.01075 0.00018 -3.14102 -3.13651 0.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001492 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.056455e-08 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3184 1.2987 1.4718 1.4278 1.4546 1.308 1.4858 1.4453 1.3762 1.4036 1.4046 1.3921 1.0919 1.392 1.0928 1.395 1.092 1.3951 1.0919 1.0922 1.4839 1.3654 1.4028 1.4009 1.3897 1.0926 1.3916 1.092 1.3948 1.0909 1.3931 1.0909 1.7425 1.406 1.4059 1.3906 1.0918 1.3893 1.0911 1.3957 1.0916 1.3966 1.0918 1.0923 1.0932 1.0913 0.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.3296 116.7433 122.8348 120.2704 125.2964 118.8078 115.7692 115.9694 118.7291 125.1305 121.352 119.6659 118.9765 120.3985 120.1949 119.383 120.438 120.1341 119.4079 120.1817 119.647 120.1702 120.1194 119.679 120.2015 119.8776 120.0749 120.047 118.5642 120.1567 121.1626 120.1416 120.8299 119.0113 120.7472 120.3995 118.8436 120.7429 120.3076 118.934 119.177 120.4142 120.4086 119.1789 120.4232 120.397 121.1392 119.4276 119.433 120.725 119.8739 119.3704 120.1333 120.5725 119.2728 120.2202 119.3559 120.416 120.0562 119.7495 120.1933 120.0154 119.843 120.1411 120.2034 119.8834 119.9132 130.3068 114.327 115.3407 125.9966 116.2795 117.6504 109.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.71589999999975 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2.60534 2.61764 2.63159 2.65024 2.66317 2.68245 2.68629 2.68751 2.69447 2.70008 2.70649 2.71469 2.72116 2.73666 2.76105 2.79760 2.80021 2.80490 2.80656 2.81085 2.82001 2.82859 2.84432 2.87414 2.92084 2.92305 2.93310 2.93747 2.94283 2.94920 2.95084 2.95734 2.96357 3.01709 3.06621 3.07781 3.10118 3.12128 3.13322 3.14281 3.18825 3.21000 3.21970 3.25931 3.32345 3.34339 3.36609 3.42041 3.48566 3.61141 3.64155 3.70936 3.72551 3.83349 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 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H Cl O H -0.102727 0.130294 0.195286 0.083132 0.013396 -0.045498 -0.045110 -0.032517 0.052754 -0.033354 0.054999 -0.016100 0.055933 0.056405 0.059472 -0.013853 0.035391 -0.034773 -0.042343 -0.002241 0.060632 -0.000899 0.059900 0.026561 0.055031 0.054698 0.012108 -0.030575 -0.017564 -0.033103 0.059524 -0.029068 0.047723 -0.000572 0.058966 0.059637 0.064902 0.023910 0.092635 -0.049292 0.093379 -0.101004 -0.128611 0.252533 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8041 0.4861 -2.1952 4.4189 -151.5547 -118.9343 -124.4319 4.0398 16.5776 -16.5154 -19.9144 12.7060 7.2084 4.0398 16.5776 -16.5154 -340.1557 -60.8556 -91.4665 -156.0565 -30.1635 -76.0537 -163.5577 -36.4372 -14.6731 -9.8848 -9526.5722 -4113.4163 -4333.5599 -1414.3879 -2114.4732 -1170.4132 423.1125 -1543.0075 448.9179 -2223.4057 -2078.2156 -1441.5319 109.2228 -729.3022 -570.5812 0 -1513.5569535 3.805E-9 6.314E-6 -14.80588,9.4465938,5.3592862,3.0035005,12.3250425,-12.2787629 C01 [X(C24H17Cl1N1O1)] -2.6911901 -0.0966635 -0.9980235 0.000003904 -0.000006853 0.000009263 0.000015734 0.000006996 0.000008186 -0.000027241 0.000015700 -0.000010931 -0.000001081 -0.000005185 -0.000008500 0.000002282 0.000006144 0.000003486 0.000005750 0.000002789 0.000005746 0.000004282 0.000001446 -0.000001370 0.000004595 -0.000001287 0.000002809 0.000003165 -0.000005450 0.000001438 0.000006814 0.000001645 0.000003084 0.000005224 0.000002063 0.000002325 0.000005643 0.000000167 0.000005394 0.000005438 -0.000001712 0.000005448 0.000007437 0.000002770 0.000002959 0.000007788 0.000000196 0.000005136 0.000002418 -0.000000192 -0.000007267 0.000010705 0.000003655 0.000001832 -0.000011571 -0.000000123 -0.000004731 -0.000003843 0.000008620 -0.000011324 -0.000000157 0.000004290 -0.000004632 -0.000001220 0.000000512 -0.000002243 0.000003217 0.000006640 -0.000004224 0.000002627 0.000004693 -0.000001954 0.000004847 0.000004501 -0.000004140 -0.000003418 0.000005082 -0.000007621 0.000002546 0.000006878 -0.000004028 -0.000002735 -0.000003963 0.000004104 -0.000000084 -0.000005530 0.000004623 -0.000002255 -0.000002535 0.000001056 -0.000005221 -0.000004530 0.000002111 -0.000001651 -0.000004009 0.000003362 -0.000006813 -0.000004976 0.000001662 -0.000005076 -0.000003495 0.000000007 -0.000004601 -0.000007837 0.000001928 -0.000003956 -0.000006398 0.000003291 -0.000007300 -0.000005835 0.000000487 -0.000006455 -0.000007603 0.000002133 -0.000010097 0.000005378 0.000002850 0.000003644 0.000000926 -0.000000940 0.000006247 0.000003729 0.000009665 0.000000117 -0.000000523 0.000001053 -0.000003491 0.000007729 -0.000007436 0.000004322 -0.000026056 -0.000010026 -0.000010480 0.000001542 -0.000004072 353.71589999999975 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5072,1.7084,-.7294;-1.2051,.6919,-1.1961;.4002,1.8176,.1933;-.5048,-1.0702,.431;-.8375,-2.3767,1.0555;-1.5385,-3.3664,.3491;-.4621,-2.627,2.3856;-1.8597,-4.5747,.9611;-1.8114,-3.206,-.696;-.7982,-3.8308,2.9985;.0742,-1.8653,2.957;-1.4951,-4.8079,2.2873;-2.393,-5.3416,.3956;-.5147,-4.0056,4.0384;-1.751,-5.7552,2.7669;1.274,.7455,.6438;2.6559,1.0859,1.064;3.4393,1.945,.2793;3.2092,.5339,2.2267;4.7499,2.2374,.6376;3.0334,2.3815,-.6364;4.5175,.8264,2.6;2.6096,-.1159,2.8676;5.279,1.6743,1.7988;5.3581,2.8969,.0171;4.9398,.4017,3.5118;-1.882,.8907,-2.4877;-2.3387,-.2085,-3.2361;-2.0388,2.189,-3.0037;-2.9395,-.0089,-4.4743;-2.202,-1.2269,-2.8671;-2.6452,2.3823,-4.2386;-1.695,3.0426,-2.4175;-3.0959,1.2845,-4.975;-3.2824,-.8675,-5.0547;-2.7723,3.3939,-4.629;-3.572,1.4384,-5.946;.797,-.5294,.75;1.4967,-1.2574,1.1689;-1.3937,-.5191,-.4635;-2.3079,-1.0755,-.6769;6.9193,2.0416,2.2578;.6221,2.9927,.723;.012,3.651,.3397; Gaussian 16 GINC-EXP-8-05 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 353.71589999999975 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5072,1.7084,-.7294;-1.2051,.6919,-1.1961;.4002,1.8176,.1933;-.5048,-1.0702,.431;-.8375,-2.3767,1.0555;-1.5385,-3.3664,.3491;-.4621,-2.627,2.3856;-1.8597,-4.5747,.9611;-1.8114,-3.206,-.696;-.7982,-3.8308,2.9985;.0742,-1.8653,2.957;-1.4951,-4.8079,2.2873;-2.393,-5.3416,.3956;-.5147,-4.0056,4.0384;-1.751,-5.7552,2.7669;1.274,.7455,.6438;2.6559,1.0859,1.064;3.4393,1.945,.2793;3.2092,.5339,2.2267;4.7499,2.2374,.6376;3.0334,2.3815,-.6364;4.5175,.8264,2.6;2.6096,-.1159,2.8676;5.279,1.6743,1.7988;5.3581,2.8969,.0171;4.9398,.4017,3.5118;-1.882,.8907,-2.4877;-2.3387,-.2085,-3.2361;-2.0388,2.189,-3.0037;-2.9395,-.0089,-4.4743;-2.202,-1.2269,-2.8671;-2.6452,2.3823,-4.2386;-1.695,3.0426,-2.4175;-3.0959,1.2845,-4.975;-3.2824,-.8675,-5.0547;-2.7723,3.3939,-4.629;-3.572,1.4384,-5.946;.797,-.5294,.75;1.4967,-1.2574,1.1689;-1.3937,-.5191,-.4635;-2.3079,-1.0755,-.6769;6.9193,2.0416,2.2578;.6221,2.9927,.723;.012,3.6509,.3397; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3184 1.2987 1.4718 1.4278 1.4546 1.308 1.4858 1.4453 1.3762 1.4036 1.4046 1.3921 1.0919 1.392 1.0928 1.395 1.092 1.3951 1.0919 1.0922 1.4839 1.3654 1.4028 1.4009 1.3897 1.0926 1.3916 1.092 1.3948 1.0909 1.3931 1.0909 1.7425 1.406 1.4059 1.3906 1.0918 1.3893 1.0911 1.3957 1.0916 1.3966 1.0918 1.0923 1.0932 1.0913 0.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.3296 116.7433 122.8348 120.2704 125.2964 118.8078 115.7692 115.9694 118.7291 125.1305 121.352 119.6659 118.9765 120.3985 120.1949 119.383 120.438 120.1341 119.4079 120.1817 119.647 120.1702 120.1194 119.679 120.2015 119.8776 120.0749 120.047 118.5642 120.1567 121.1626 120.1416 120.8299 119.0113 120.7472 120.3995 118.8436 120.7429 120.3076 118.934 119.177 120.4142 120.4086 119.1789 120.4232 120.397 121.1392 119.4276 119.433 120.725 119.8739 119.3704 120.1333 120.5725 119.2728 120.2202 119.3559 120.416 120.0562 119.7495 120.1933 120.0154 119.843 120.1411 120.2034 119.8834 119.9132 130.3068 114.327 115.3407 125.9966 116.2795 117.6504 109.9254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -164.0899 20.3801 25.2238 -159.0511 162.7712 -15.2016 -21.5773 160.4499 -31.1248 152.0825 153.4975 -23.2953 146.0829 -37.7961 -29.7578 146.3632 1.8915 178.0178 -141.0344 39.8426 34.4572 -144.6658 -161.1214 16.9308 23.7133 -158.2345 -177.0099 -0.2565 -1.9669 174.7865 -178.8976 2.8813 0.2313 -177.9897 178.2036 -0.1569 -0.9403 -179.3008 0.4664 -179.1399 178.7018 -0.9044 0.9528 -178.9723 179.3251 -0.6 -0.4622 179.7935 179.1419 -0.6023 -0.246 179.4984 179.6788 -0.5769 -45.8332 135.6888 138.0864 -40.3916 2.5878 -175.4484 178.6064 0.5702 -177.8695 0.9862 0.636 179.4916 178.2803 -3.1673 -0.2146 178.3378 -0.5598 179.2762 -179.433 0.403 -0.2715 179.3757 -178.8435 0.8036 0.0605 -179.7509 -179.7755 0.4131 0.3522 -179.8364 -179.295 0.5164 -178.0 0.3049 -0.0171 178.2878 178.3047 -2.7177 0.3044 179.282 -0.2723 179.368 -178.5992 1.0411 -0.301 179.419 -179.2677 0.4523 0.2778 -179.7453 -179.3608 0.616 0.0097 -179.9672 -179.7095 0.3136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00551 0.00946 0.01057 0.01173 0.01412 0.01529 0.01552 0.01618 0.01667 0.01798 0.01849 0.01885 0.01896 0.01910 0.01937 0.02036 0.02228 0.02273 0.02326 0.02365 0.02394 0.02439 0.02462 0.02588 0.02675 0.02688 0.02701 0.02784 0.02821 0.02897 0.02910 0.02937 0.02996 0.03006 0.03026 0.03045 0.03081 0.03297 0.03660 0.04681 0.10813 0.10838 0.11009 0.11056 0.11321 0.11469 0.11565 0.11734 0.11960 0.12068 0.12151 0.12237 0.12501 0.12744 0.12757 0.12966 0.13436 0.16197 0.16785 0.16890 0.17639 0.17927 0.18584 0.18710 0.19114 0.19224 0.19236 0.19331 0.19509 0.19843 0.20161 0.20236 0.20410 0.21190 0.23601 0.25286 0.26723 0.27156 0.28209 0.30362 0.30445 0.30704 0.32578 0.33262 0.34014 0.36284 0.36407 0.36428 0.36515 0.36552 0.36566 0.36616 0.36697 0.36711 0.36720 0.36792 0.36795 0.36809 0.36894 0.37257 0.37294 0.37970 0.39363 0.40626 0.43421 0.43508 0.43755 0.44017 0.44609 0.44923 0.48214 0.48591 0.48829 0.48961 0.49021 0.49113 0.49269 0.51258 0.52169 0.52803 0.53002 0.53041 0.54012 0.59090 0.68030 Angle between quadratic step and forces= 73.57 degrees. 1 2 0.00026062 0.00000004 0.00000002 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 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 2.49136 2.45416 2.78125 2.69818 2.74882 2.47171 2.80785 2.73125 2.60066 2.65233 2.65423 2.63064 2.06342 2.63042 2.06518 2.63624 2.06350 2.63636 2.06346 2.06402 2.80413 2.58021 2.65085 2.64735 2.62623 2.06470 2.62967 2.06366 2.63571 2.06144 2.63260 2.06157 3.29282 2.65691 2.65673 2.62792 2.06317 2.62534 2.06185 2.63753 2.06289 2.63918 2.06313 2.06420 2.06579 2.06216 1.84425 2.32704 2.03756 2.14387 2.09911 2.18683 2.07359 2.02055 2.02405 2.07221 2.18394 2.11799 2.08856 2.07653 2.10135 2.09780 2.08363 2.10204 2.09674 2.08406 2.09757 2.08823 2.09737 2.09648 2.08879 2.09791 2.09226 2.09570 2.09521 2.06934 2.09713 2.11469 2.09687 2.10888 2.07714 2.10744 2.10137 2.07421 2.10736 2.09976 2.07579 2.08003 2.10162 2.10153 2.08006 2.10178 2.10132 2.11428 2.08440 2.08450 2.10705 2.09219 2.08341 2.09672 2.10439 2.08170 2.09824 2.08315 2.10165 2.09538 2.09002 2.09777 2.09466 2.09165 2.09686 2.09794 2.09236 2.09288 2.27428 1.99538 2.01307 2.19906 2.02946 2.05339 1.91856 -2.86391 0.35570 0.44024 -2.77597 2.84089 -0.26532 -0.37660 2.80038 -0.54323 2.65434 2.67904 -0.40658 2.54963 -0.65967 -0.51937 2.55452 0.03301 3.10700 -2.46151 0.69538 0.60139 -2.52489 -2.81210 0.29550 0.41387 -2.76171 -3.08941 -0.00448 -0.03433 3.05060 -3.12235 0.05029 0.00404 -3.10651 3.11024 -0.00274 -0.01641 -3.12939 0.00814 -3.12658 3.11894 -0.01578 0.01663 -3.12366 3.12981 -0.01047 -0.00807 3.13799 3.12662 -0.01051 -0.00429 3.13284 3.13599 -0.01007 -0.79994 2.36822 2.41006 -0.70497 0.04517 -3.06215 3.11727 0.00995 -3.10441 0.01721 0.01110 3.13272 3.11158 -0.05528 -0.00375 3.11258 -0.00977 3.12896 -3.13170 0.00703 -0.00474 3.13070 -3.12141 0.01403 0.00106 -3.13725 -3.13767 0.00721 0.00615 -3.13874 -3.12929 0.00901 -3.10669 0.00532 -0.00030 3.11171 3.11200 -0.04743 0.00531 3.12906 -0.00475 3.13056 -3.11714 0.01817 -0.00525 3.13145 -3.12881 0.00789 0.00485 -3.13715 -3.13044 0.01075 0.00017 -3.14102 -3.13652 0.00547 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00002 -0.00005 -0.00006 0.00003 -0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00007 0.00005 -0.00003 0.00007 -0.00001 0.00016 0.00014 0.00010 0.00003 0.00013 0.00007 -0.00017 -0.00008 -0.00021 -0.00012 0.00007 0.00000 0.00011 0.00005 -0.00003 0.00000 0.00003 0.00007 0.00003 0.00002 -0.00003 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00031 -0.00033 -0.00023 -0.00025 0.00014 0.00005 0.00006 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00002 -0.00005 -0.00006 0.00003 -0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00007 0.00005 -0.00003 0.00007 -0.00001 0.00016 0.00014 0.00010 0.00003 0.00013 0.00007 -0.00017 -0.00008 -0.00021 -0.00012 0.00007 0.00000 0.00011 0.00005 -0.00003 0.00000 0.00003 0.00007 0.00003 0.00002 -0.00003 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00031 -0.00033 -0.00023 -0.00025 0.00014 0.00005 0.00006 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 2.49133 2.45413 2.78124 2.69817 2.74882 2.47166 2.80782 2.73123 2.60063 2.65232 2.65422 2.63064 2.06342 2.63042 2.06518 2.63625 2.06350 2.63636 2.06346 2.06402 2.80413 2.58020 2.65082 2.64733 2.62624 2.06469 2.62968 2.06366 2.63572 2.06144 2.63260 2.06157 3.29280 2.65691 2.65673 2.62792 2.06317 2.62534 2.06185 2.63753 2.06289 2.63918 2.06313 2.06420 2.06579 2.06216 1.84426 2.32699 2.03756 2.14391 2.09907 2.18686 2.07359 2.02052 2.02405 2.07222 2.18393 2.11797 2.08858 2.07654 2.10135 2.09781 2.08362 2.10204 2.09674 2.08406 2.09756 2.08823 2.09737 2.09648 2.08879 2.09792 2.09226 2.09570 2.09522 2.06933 2.09715 2.11467 2.09684 2.10888 2.07716 2.10743 2.10137 2.07422 2.10736 2.09976 2.07580 2.08004 2.10161 2.10153 2.08006 2.10178 2.10133 2.11427 2.08441 2.08450 2.10704 2.09219 2.08341 2.09672 2.10439 2.08170 2.09823 2.08315 2.10166 2.09537 2.09003 2.09777 2.09466 2.09165 2.09686 2.09795 2.09236 2.09288 2.27429 1.99539 2.01306 2.19908 2.02943 2.05339 1.91854 -2.86393 0.35572 0.44019 -2.77603 2.84092 -0.26532 -0.37661 2.80034 -0.54327 2.65437 2.67905 -0.40650 2.54968 -0.65969 -0.51930 2.55451 0.03317 3.10714 -2.46142 0.69542 0.60153 -2.52482 -2.81227 0.29542 0.41367 -2.76183 -3.08934 -0.00447 -0.03422 3.05065 -3.12238 0.05029 0.00407 -3.10644 3.11027 -0.00272 -0.01645 -3.12944 0.00813 -3.12658 3.11890 -0.01581 0.01664 -3.12365 3.12983 -0.01046 -0.00809 3.13799 3.12659 -0.01052 -0.00427 3.13283 3.13601 -0.01007 -0.80025 2.36789 2.40983 -0.70522 0.04531 -3.06210 3.11733 0.00992 -3.10441 0.01719 0.01111 3.13272 3.11160 -0.05525 -0.00375 3.11259 -0.00978 3.12895 -3.13170 0.00704 -0.00475 3.13068 -3.12143 0.01400 0.00106 -3.13723 -3.13768 0.00722 0.00616 -3.13874 -3.12928 0.00901 -3.10673 0.00530 -0.00031 3.11172 3.11205 -0.04741 0.00533 3.12905 -0.00474 3.13057 -3.11716 0.01816 -0.00527 3.13144 -3.12880 0.00790 0.00484 -3.13715 -3.13045 0.01075 0.00018 -3.14102 -3.13651 0.00548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001175 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.632350e-09 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3184 1.2987 1.4718 1.4278 1.4546 1.308 1.4858 1.4453 1.3762 1.4036 1.4046 1.3921 1.0919 1.392 1.0928 1.395 1.092 1.3951 1.0919 1.0922 1.4839 1.3654 1.4028 1.4009 1.3897 1.0926 1.3916 1.092 1.3948 1.0909 1.3931 1.0909 1.7425 1.406 1.4059 1.3906 1.0918 1.3893 1.0911 1.3957 1.0916 1.3966 1.0918 1.0923 1.0932 1.0913 0.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.3296 116.7433 122.8348 120.2704 125.2964 118.8078 115.7692 115.9694 118.7291 125.1305 121.352 119.6659 118.9765 120.3985 120.1949 119.383 120.438 120.1341 119.4079 120.1817 119.647 120.1702 120.1194 119.679 120.2015 119.8776 120.0749 120.047 118.5642 120.1567 121.1626 120.1416 120.8299 119.0113 120.7472 120.3995 118.8436 120.7429 120.3076 118.934 119.177 120.4142 120.4086 119.1789 120.4232 120.397 121.1392 119.4276 119.433 120.725 119.8739 119.3704 120.1333 120.5725 119.2728 120.2202 119.3559 120.416 120.0562 119.7495 120.1933 120.0154 119.843 120.1411 120.2034 119.8834 119.9132 130.3068 114.327 115.3407 125.9966 116.2795 117.6504 109.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -164.0899 20.3801 25.2238 -159.0511 162.7712 -15.2016 -21.5773 160.4499 -31.1248 152.0825 153.4975 -23.2953 146.0829 -37.7961 -29.7578 146.3632 1.8915 178.0178 -141.0344 39.8426 34.4572 -144.6658 -161.1214 16.9308 23.7133 -158.2345 -177.0099 -0.2565 -1.9669 174.7865 -178.8976 2.8813 0.2313 -177.9897 178.2036 -0.1569 -0.9403 -179.3008 0.4664 -179.1399 178.7018 -0.9044 0.9528 -178.9723 179.3251 -0.6 -0.4622 179.7935 179.1419 -0.6023 -0.246 179.4984 179.6788 -0.5769 -45.8332 135.6888 138.0864 -40.3916 2.5878 -175.4484 178.6064 0.5702 -177.8695 0.9862 0.636 179.4916 178.2803 -3.1673 -0.2146 178.3378 -0.5598 179.2762 -179.433 0.403 -0.2715 179.3757 -178.8435 0.8036 0.0605 -179.7509 -179.7755 0.4131 0.3522 -179.8364 -179.295 0.5164 -178.0 0.3049 -0.0171 178.2878 178.3047 -2.7177 0.3044 179.282 -0.2723 179.368 -178.5992 1.0411 -0.301 179.419 -179.2677 0.4523 0.2778 -179.7453 -179.3608 0.616 0.0097 -179.9672 -179.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 44 44 44 1.00e+00 60 F 0.000000 1.318372 0.000000 1.298687 2.403004 0.000000 3.011072 2.498477 3.035537 0.000000 4.470174 3.823711 4.457246 1.485849 0.000000 5.289560 4.355215 5.536787 2.519487 1.403552 0.000000 5.338620 4.939202 5.030349 2.499274 1.404557 2.419255 0.000000 6.645592 5.728766 6.823338 3.794565 2.425938 1.392076 2.788541 0.000000 5.084527 3.976260 5.560358 2.745674 2.168828 1.091914 3.413479 2.149823 0.000000 6.683099 6.181795 6.419433 3.781458 2.427189 2.789891 1.391960 2.414843 3.881540 0.000000 5.167044 5.042188 4.616044 2.710768 2.169855 3.413975 1.092846 3.881287 4.323973 2.150756 0.000000 7.248284 6.516541 7.202333 4.289204 2.803658 2.415921 2.415118 1.395041 3.400909 1.395102 3.401449 0.000000 7.384061 6.351997 7.687474 4.670352 3.412638 2.152692 3.880408 1.091957 2.468007 3.406094 4.973189 2.160940 0.000000 7.441872 7.067044 7.037868 4.650898 3.414012 3.881797 2.152915 3.406309 4.973477 1.091938 2.469258 2.161313 4.310826 0.000000 8.335231 7.587374 8.282420 5.381406 3.895890 3.405543 3.404746 2.160154 4.300443 2.159911 4.301061 1.092231 2.491198 2.491303 0.000000 2.446534 3.087733 1.454611 2.550754 3.791617 4.990493 4.174015 6.182737 5.189327 5.548091 3.688752 6.419481 7.110751 6.107089 7.477873 0.000000 3.689046 4.491142 2.526244 3.878029 4.918631 6.158429 5.025341 7.241778 6.440003 6.312358 4.354042 7.311856 8.200671 6.694978 8.313910 1.483880 0.000000 4.080290 5.031662 3.043073 4.966931 6.129496 7.279711 6.368787 8.429209 7.419796 7.662253 5.745660 8.601293 9.334083 8.073129 9.613615 2.502021 1.402769 0.000000 4.891782 5.588047 3.697744 4.426237 5.120455 6.424821 4.847216 7.307111 6.909036 5.975384 4.014712 7.118218 8.322259 6.144697 8.028026 2.509023 1.400918 2.415878 0.000000 5.457619 6.419691 4.392454 6.212395 7.258269 8.427829 7.340457 9.497133 8.628903 8.554315 6.638739 9.558048 10.417323 8.846216 10.520295 3.782448 2.427447 1.389741 2.792897 0.000000 3.605250 4.597056 2.817862 5.056903 6.362934 7.410241 6.814454 8.653557 7.395641 8.153896 6.301161 8.985710 9.495193 8.674011 10.033939 2.722255 2.170863 1.092592 3.411983 2.142469 0.000000 6.091819 6.868482 4.871040 5.790073 6.428131 7.701996 6.063693 8.516260 8.196201 7.078407 5.207232 8.245842 9.521507 7.123205 9.090642 3.788556 2.427363 2.792755 1.391561 2.428105 3.885245 0.000000 5.097133 5.631860 3.971387 4.067846 4.503038 5.840834 3.996699 6.594748 6.464718 5.042845 3.081675 6.260999 7.644962 5.124653 7.129338 2.733326 2.167763 3.411027 1.092043 3.884725 4.323713 2.144625 0.000000 6.314537 7.209570 5.138230 6.546403 7.373897 8.601635 7.197640 9.524347 8.961817 8.287140 6.399993 9.388587 10.490579 8.416890 10.274053 4.270407 2.786920 2.401389 2.401560 1.394760 3.387197 1.393112 3.387128 0.000000 6.030876 7.029131 5.077092 7.090974 8.202057 9.322064 8.366483 10.431318 9.442133 9.594233 7.696791 10.558560 11.317949 9.914890 11.530813 4.658363 3.417265 2.157856 3.883742 1.090869 2.469142 3.415419 4.975564 2.162315 0.000000 7.026048 7.746509 5.798776 6.426670 6.865159 8.134504 6.294643 8.803693 8.734968 7.148549 5.396425 8.369448 9.821801 7.032326 9.123077 4.667089 3.417038 3.883630 2.159644 3.415639 4.976113 1.090935 2.472405 2.160763 4.314408 0.000000 2.377082 1.471776 3.640797 3.776290 4.931656 5.127168 6.175761 6.462615 4.471883 7.318874 6.408367 7.444750 6.885972 8.272492 8.473270 4.448397 5.765895 6.089713 6.947914 7.454073 5.459980 8.175735 7.061685 8.382637 7.919439 9.097866 0.000000 3.648604 2.501472 4.833945 4.189624 5.037117 4.844159 6.401144 6.075343 3.964224 7.373248 6.849915 7.236996 6.288210 8.406189 8.194360 5.386611 6.716550 7.097940 7.821264 8.440106 6.505844 9.063000 7.858068 9.323316 8.914382 9.944016 1.405976 0.000000 2.783709 2.490756 4.038170 4.977146 6.226207 6.507959 7.397613 7.842167 5.872223 8.590891 7.512092 8.789011 8.269924 9.501973 9.823103 5.134420 6.308939 6.391145 7.591909 7.703689 5.600700 8.731671 7.835283 8.768031 8.021152 9.713217 1.405879 2.427377 0.000000 4.784248 3.774338 6.022896 5.578109 6.372077 6.041533 7.749211 7.180259 5.076370 8.662275 8.231168 8.416400 7.242442 9.711837 9.320273 6.672145 7.948532 8.191639 9.110633 9.502791 7.491241 10.312575 9.203629 10.475111 9.872417 11.226295 2.423573 1.390635 2.793702 0.000000 4.007182 2.732667 5.040394 3.712391 4.309332 3.919311 5.707724 5.097049 2.963595 6.569325 6.285530 6.315910 5.254791 7.632436 7.242277 5.319699 6.663396 7.196142 7.637233 8.521252 6.738375 8.902563 7.567810 9.281810 9.081719 9.713274 2.174917 1.091782 3.422539 2.147236 0.000000 4.164063 3.766700 5.406875 6.189100 7.344562 7.437607 8.587128 8.720842 6.668844 9.715397 8.787083 9.777936 9.011001 10.670181 10.774733 6.471214 7.609161 7.591001 8.915695 8.859173 6.724723 10.024487 9.184284 9.987179 9.078934 11.023758 2.423364 2.794815 1.389268 2.420692 3.886321 0.000000 2.457786 2.694059 3.564605 5.142489 6.493531 6.982383 7.532256 8.334622 6.482443 8.796654 7.490172 9.154540 8.871131 9.630661 10.211922 4.843866 5.905903 5.902399 7.205057 7.177607 5.095755 8.287414 7.512501 8.263516 7.462807 9.281774 2.161233 3.413866 1.091083 3.884710 4.322965 2.157628 0.000000 4.990580 4.266886 6.262379 6.440679 7.407528 7.238898 8.741589 8.431830 6.334369 9.747951 9.104215 9.613569 8.558237 10.765205 10.550034 7.138438 8.342163 8.411438 9.601109 9.693552 7.589128 10.749574 9.798959 10.778437 9.949335 11.720818 2.795516 2.413741 2.412818 1.395723 3.398467 1.396595 3.405044 0.000000 5.748470 4.651403 6.950691 6.152116 6.752026 6.203729 8.149131 7.208154 5.160512 8.933479 8.743530 8.522108 7.107402 10.009653 9.349459 7.472336 8.747422 9.030109 9.855110 10.322783 8.364625 11.059011 9.901679 11.257385 10.702838 11.941573 3.411943 2.152230 3.885300 1.091636 2.466226 3.410710 4.976327 2.161534 0.000000 4.814446 4.641353 5.983649 7.118473 8.328071 8.485550 9.528570 9.776534 7.742738 10.689826 9.659667 10.804430 10.084646 11.617836 11.808839 7.154671 8.197746 8.048303 9.537227 9.255184 7.118446 10.582620 9.873342 10.444987 9.377430 11.606178 3.412296 3.886558 2.152105 3.410353 4.978069 1.091762 2.484962 2.161867 4.312809 0.000000 6.056279 5.359183 7.322038 7.507696 8.429276 8.176060 9.778249 9.316468 7.227164 10.745325 10.172090 10.541155 9.358110 11.775920 11.444544 8.209076 9.383518 9.389817 10.658076 10.641202 8.527147 11.783351 10.876882 11.763375 10.836537 12.766172 3.887841 3.402432 3.401685 2.158802 4.296530 2.159904 4.306648 1.092326 2.488989 2.489538 0.000000 2.982799 3.047464 2.444523 1.445313 2.485444 3.696453 2.942918 4.844320 4.007304 4.301111 2.679158 5.091424 5.784435 4.961708 6.153843 1.365389 2.482548 3.650486 3.021578 4.826233 3.923893 4.370648 2.817930 5.103377 5.751496 5.065332 4.435832 5.081778 5.433353 6.444005 4.750094 6.723996 5.385368 7.156821 7.102835 7.554197 8.233831 0.000000 4.051508 4.085613 3.407282 2.141417 2.591193 3.785822 2.682070 4.723735 4.268267 3.903397 2.364420 4.775779 5.692919 4.453438 5.773413 2.082538 2.616366 3.849711 2.694491 4.803977 4.343032 3.938936 2.329629 4.826704 5.787431 4.482973 5.422236 5.934150 6.464310 7.285848 5.474474 7.722863 6.445062 8.080838 7.856506 8.571712 9.142182 1.093167 0.000000 2.412072 1.427815 3.018185 1.376211 2.463226 2.964503 3.664547 4.323740 2.729052 4.827801 3.958141 5.096177 4.999372 5.761602 6.162820 3.153161 4.616123 5.475582 5.434432 6.823069 5.295562 6.792483 5.223560 7.379322 7.581989 7.534260 2.514628 2.945626 3.768599 4.328498 2.632730 4.922910 4.073650 5.148168 4.976686 5.879053 6.215607 2.504407 3.400656 0.000000 3.315851 2.146900 4.057170 2.116288 2.618527 2.625449 3.897902 3.889570 2.187669 4.835305 4.416300 4.835119 4.399761 5.834053 5.836979 4.229748 5.686959 6.562649 6.438927 7.906645 6.362550 7.806493 6.137306 8.441073 8.661889 8.500438 2.706674 2.702210 4.017834 3.994528 2.197899 4.975425 4.512642 4.966238 4.489720 5.984113 5.973266 3.460472 4.232651 1.091250 0.000000 8.011737 8.930679 6.841926 8.254580 9.007498 10.218809 8.734879 11.069278 10.605980 9.725889 7.912550 10.849837 12.029133 9.747010 11.671542 6.012823 4.529403 4.004273 4.004868 2.714732 4.857181 2.713440 4.858009 1.742483 2.861794 2.860124 10.065194 10.998016 10.389991 12.112846 10.961070 11.567123 9.852216 12.377008 12.884504 11.965981 13.331648 6.809275 6.440003 9.114252 10.172054 0.000000 2.243754 3.509355 1.307971 4.226351 5.574155 6.726502 5.959956 7.967542 6.808724 7.331753 5.375022 8.232765 8.869013 7.826899 9.291681 2.341148 2.808654 3.038325 3.872945 4.197168 2.834746 4.836286 4.267622 4.958039 4.789248 5.756120 4.582391 5.889723 4.649136 6.979000 6.218449 5.972048 3.903101 7.014892 7.970467 6.350417 8.030077 3.526530 4.361974 4.219496 5.205276 6.550950 0.000000 2.277313 3.549115 1.879702 4.750191 6.129147 7.186589 6.619951 8.458783 7.170392 7.981348 6.105996 8.810018 9.308817 8.519449 9.872992 3.182213 3.754231 3.828879 4.847540 4.953183 3.419445 5.778064 5.227506 5.811811 5.408578 6.700953 4.381887 5.762599 4.185804 6.729037 6.243258 5.443409 3.299368 6.595809 7.769732 5.701481 7.566389 4.273144 5.194561 4.473309 5.362336 7.347087 0.975933 0.000000 0.1979228 0.1034467 0.0718037 1 -1513.55695354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 1.69D+02 5.25D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 1.42D+01 7.39D-01. 132 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 3.91D-01 6.63D-02. 132 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 5.30D-03 1.02D-02. 132 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 4.67D-05 6.84D-04. 132 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 2.94D-07 4.27D-05. 128 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 1.77D-09 3.47D-06. 57 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 9.19D-12 1.95D-07. 3 vectors produced by pass 8 Test12= 3.56D-14 1.00D-09 XBig12= 4.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-15 Solved reduced A of dimension 980 with 135 vectors. Isotropic polarizability for W= 0.000000 419.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.05395 2.05584 2.06297 2.07333 2.08344 2.09068 2.10991 2.13150 2.13759 2.14847 2.16867 2.17133 2.17892 2.18591 2.19119 2.20569 2.20733 2.21819 2.22200 2.22788 2.22808 2.23850 2.25769 2.26939 2.28341 2.29613 2.32019 2.32616 2.34149 2.34544 2.35384 2.35785 2.36061 2.36868 2.37359 2.37771 2.38350 2.39492 2.40559 2.41304 2.41478 2.41724 2.42599 2.44224 2.45974 2.47442 2.47726 2.48995 2.51893 2.56031 2.56864 2.56943 2.60534 2.61764 2.63159 2.65024 2.66317 2.68245 2.68629 2.68751 2.69447 2.70008 2.70649 2.71469 2.72116 2.73666 2.76105 2.79760 2.80021 2.80490 2.80656 2.81085 2.82001 2.82859 2.84432 2.87414 2.92084 2.92305 2.93310 2.93747 2.94283 2.94920 2.95084 2.95734 2.96357 3.01709 3.06621 3.07781 3.10118 3.12128 3.13322 3.14281 3.18825 3.21000 3.21970 3.25931 3.32345 3.34339 3.36609 3.42041 3.48566 3.61141 3.64155 3.70936 3.72551 3.83349 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 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H Cl O H -0.102727 0.130294 0.195286 0.083131 0.013395 -0.045498 -0.045110 -0.032517 0.052754 -0.033354 0.054999 -0.016100 0.055933 0.056405 0.059472 -0.013853 0.035391 -0.034773 -0.042343 -0.002241 0.060632 -0.000899 0.059900 0.026562 0.055031 0.054698 0.012108 -0.030575 -0.017564 -0.033103 0.059524 -0.029068 0.047723 -0.000572 0.058966 0.059637 0.064902 0.023910 0.092635 -0.049292 0.093379 -0.101004 -0.128611 0.252533 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 43 N C C C C C C C C C C C C C C C C C C C C C C C C Cl O -0.102727 0.130294 0.195286 0.083131 0.013395 0.007256 0.009889 0.023416 0.023051 0.043372 -0.013853 0.035391 0.025860 0.017557 0.052790 0.053799 0.026562 0.012108 0.028949 0.030159 0.025863 0.030569 0.064331 0.116546 0.044087 -0.101004 0.123922 1.00000 397.921 78.823 426.770 157.072 -86.727 432.740 301.691 53.909 341.824 92.741 -46.074 331.176 -14.2682 -2.7456 -0.0023 -0.0021 0.0011 9.7813 19.3209 34.0076 39.0467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5916 33.9525 39.0292 43.7549 59.9342 61.3269 77.9064 103.2462 115.6456 162.0074 166.1710 184.5321 217.9781 235.0819 265.8812 268.4890 291.3856 315.9352 347.8263 371.2591 399.8777 417.6430 423.0263 425.6446 430.8151 451.0684 488.3349 499.9566 518.9464 550.7368 597.5339 628.8440 629.5201 631.7813 640.8456 652.4897 659.6069 677.5295 705.6104 714.7621 728.8970 733.5928 757.5468 780.7820 798.8974 800.1574 818.7940 852.0343 860.3471 869.5518 876.4452 883.4076 911.3102 934.2954 980.5127 986.0903 990.9253 1007.0524 1011.8800 1017.3887 1018.2294 1021.5483 1029.8882 1031.7584 1036.2818 1053.7932 1058.6305 1059.2423 1065.1852 1086.9081 1105.8612 1115.3807 1119.5639 1128.7522 1142.4722 1169.9927 1172.5618 1189.2870 1203.3143 1208.1770 1236.3662 1270.6076 1304.6636 1322.9930 1325.5497 1331.2816 1334.8376 1348.3057 1369.8110 1376.8603 1386.7077 1429.0235 1449.9108 1484.1340 1490.9335 1512.7141 1535.8628 1540.0051 1543.3406 1547.6225 1597.0181 1648.6712 1657.3688 1664.8834 1666.8188 1684.7494 1688.7890 1691.3673 1732.0970 3207.5331 3212.8208 3214.0280 3214.7095 3215.9697 3219.6213 3221.9543 3223.6685 3229.0223 3229.2554 3234.9211 3235.5698 3236.1626 3237.3675 3237.4283 3240.8972 3726.0784 6.1956 7.1763 3.8509 5.7338 4.6882 4.3067 5.2996 5.3892 5.6686 6.3331 6.7415 6.8512 6.4734 5.9144 5.6317 6.0646 5.9257 5.2970 4.9379 5.1825 7.0054 2.8258 3.3700 2.9298 4.4627 4.7601 4.9189 3.5253 3.8263 3.5651 7.4431 2.6741 5.0925 5.7104 3.6886 3.3642 2.4396 4.8348 3.5629 1.5895 1.6939 4.6054 4.0223 4.0839 3.4806 3.1530 2.2387 4.5946 1.2688 1.6601 1.2701 1.2478 6.5152 1.5926 1.4201 1.4776 1.4965 1.6631 3.6873 4.8244 1.6243 3.8465 1.3795 1.3979 3.0826 1.3626 1.9768 1.4372 2.1554 2.3917 2.3067 1.4291 1.4685 2.7013 1.2622 1.0775 1.0861 1.1203 1.1117 1.1615 1.9379 2.6262 2.1574 1.2670 2.3010 1.5964 1.5414 5.9702 3.2823 3.4224 3.3439 2.5429 3.1990 2.8117 2.5307 4.2126 3.3069 2.6684 3.1902 3.6320 6.4259 7.1288 7.8217 6.2631 6.4114 6.3405 6.4583 6.3285 9.0497 1.0900 1.0907 1.0899 1.0924 1.0881 1.0917 1.0932 1.0909 1.0971 1.0945 1.1000 1.0969 1.0975 1.0982 1.0945 1.0998 1.0651 0.0011 0.0049 0.0035 0.0065 0.0099 0.0095 0.0190 0.0338 0.0447 0.0979 0.1097 0.1375 0.1812 0.1926 0.2346 0.2576 0.2964 0.3115 0.3520 0.4209 0.6600 0.2904 0.3553 0.3127 0.4880 0.5706 0.6911 0.5192 0.6071 0.6371 1.5658 0.6230 1.1890 1.3429 0.8925 0.8439 0.6254 1.3076 1.0452 0.4784 0.5302 1.4603 1.3600 1.4668 1.3089 1.1894 0.8843 1.9652 0.5533 0.7396 0.5749 0.5738 3.1880 0.8191 0.8044 0.8465 0.8658 0.9937 2.2244 2.9422 0.9922 2.3650 0.8621 0.8767 1.9504 0.8915 1.3053 0.9501 1.4409 1.6647 1.6621 1.0475 1.0845 2.0278 0.9706 0.8690 0.8798 0.9336 0.9484 0.9989 1.7453 2.4980 2.1637 1.3066 2.3821 1.6670 1.6181 6.3947 3.6287 3.8226 3.7886 3.0595 3.9622 3.6489 3.3144 5.6796 4.5960 3.7285 4.4771 5.1253 9.6561 11.4166 12.6588 10.2284 10.4950 10.6033 10.8522 10.6666 15.9966 6.6074 6.6335 6.6332 6.6513 6.6305 6.6672 6.6864 6.6796 6.7398 6.7249 6.7820 6.7659 6.7720 6.7813 6.7588 6.8058 8.7127 0.2175 0.2037 0.5869 0.9774 0.2817 0.3615 0.8907 4.6914 0.8495 1.4205 1.8329 1.7838 4.8918 19.2382 12.9070 0.9034 2.5226 3.5490 7.0434 0.4474 14.9044 3.5366 4.4935 6.0269 3.8448 6.3758 9.5739 46.5156 16.1460 10.2618 50.8932 54.4801 5.4234 4.3608 31.1726 29.8536 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