Gaussian 16 GINC-A5 ERMJ26 NMR incorrect structure lowlevel theory ES64L-G16RevC.01 12-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP GenECP FTS # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/genecp em=gd3 630.0404000000001 0 1 AuxInfo=1/0/N:1;14;15;16;17;18;22;26;30;34;35;36;37;40;43;49;50;51;52;54;56;60;2;3;6;7;8;9;10;11;12;13;4;5;19;20;21;23;24;25;27;28;29;31;32;33;38;39;41;42;44;45;46;47;48;53;55;57;58;59;61;62/rA:62nC0O0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5664,4.2079,-.2579;2.9863,4.2221,.4649;1.3357,4.9788,-1.1346;-1.0658,.676,.0295;-2.3198,-1.3646,-.0043;-1.0391,-2.1097,1.4349;-1.0816,-2.0372,-1.5146;-3.5438,-.5128,-1.4244;-3.5032,-.5802,1.4891;.0909,-.0975,-1.4982;.1305,-.1689,1.4897;-2.3547,1.4196,-1.3923;-2.3148,1.3532,1.5203;-3.306,.6793,-1.8041;-3.2556,.5925,1.9194;-.1222,-1.3553,1.8895;-.1806,-1.2566,-1.959;-4.1818,1.1447,2.9763;-4.5698,.3354,3.5985;-3.6635,1.8892,3.5837;-5.0286,1.6318,2.4787;.7778,-1.9206,2.9597;1.1173,-1.1242,3.6255;.2591,-2.7013,3.5191;1.6553,-2.3588,2.4709;.6727,-1.7491,-3.1008;1.6168,-2.1219,-2.6888;.1699,-2.5594,-3.6313;.8994,-.9224,-3.7783;-4.2551,1.2847,-2.8101;-5.0433,1.8207,-2.2685;-3.7268,2.002,-3.4418;-4.7193,.5018,-3.4129;3.2256,2.9082,.319;3.6803,2.3775,-1.0157;3.6935,2.1574,1.5315;3.4774,.8607,-1.1381;4.7565,2.6164,-1.0795;3.1911,2.9229,-1.8282;3.5025,.6395,1.3889;4.7661,2.3942,1.6413;3.1936,2.5522,2.4214;4.0867,.1008,.0627;3.931,.5015,-2.0694;2.4033,.6565,-1.2018;3.974,.1273,2.2359;2.4312,.4189,1.4318;5.1692,.3003,.0685;3.8868,-1.3995,-.0563;4.9716,-2.2818,-.1158;2.5919,-1.938,-.0998;4.7702,-3.6619,-.215;5.9848,-1.8868,-.084;2.3826,-3.3143,-.1973;1.7432,-1.2675,-.058;3.476,-4.1838,-.2553;5.6274,-4.3288,-.2602;1.3652,-3.6973,-.2287;3.3198,-5.2564,-.3317;1.0014,2.9931,.253;.1302,2.6267,-.3025;.9793,2.8627,1.3283; g16 Output=TS2_Conf1_3_Relaxed.log nprocshared=16 mem=32GB # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/genecp em=gd3 1/5=1,8=5,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=5,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory Add virtual bond connecting atoms H45 and O10 Dist= 4.63D+00. Add virtual bond connecting atoms H47 and O11 Dist= 4.49D+00. Add virtual bond connecting atoms H61 and Rh4 Dist= 4.37D+00. 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 10 11 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 34 34 35 35 35 36 36 36 37 37 37 40 40 40 43 43 49 49 50 50 51 51 52 52 54 54 56 60 60 2 3 60 34 5 10 11 12 13 61 6 7 8 9 16 17 14 15 17 45 16 47 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 35 36 37 38 39 40 41 42 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 61 62 1.5933 1.19 1.4339 1.3434 2.3953 2.0664 2.0681 2.0581 2.0594 2.3121 2.0656 2.0656 2.0593 2.0606 1.2714 1.2722 1.2735 1.2734 1.2765 2.4503 1.2772 2.3753 1.2738 1.274 1.5097 1.51 1.5083 1.5081 1.092 1.0917 1.0964 1.0922 1.0916 1.0958 1.0954 1.0913 1.0926 1.0964 1.092 1.0917 1.5067 1.5009 1.5351 1.1043 1.0941 1.5365 1.1039 1.0944 1.5462 1.0963 1.0952 1.5461 1.0964 1.0946 1.1008 1.5182 1.3996 1.403 1.3982 1.088 1.3955 1.0824 1.3961 1.087 1.3982 1.0875 1.0866 1.0962 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 17 4 4 16 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 2 2 35 34 34 34 37 37 38 34 34 34 40 40 41 35 35 35 43 43 44 36 36 36 43 43 46 37 37 37 40 40 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 61 4 1 1 1 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 60 60 61 3 60 60 34 10 11 12 13 11 12 61 13 61 13 61 61 6 7 8 9 7 9 8 9 16 17 14 15 17 45 45 16 47 47 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 43 46 47 46 47 47 40 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 61 62 62 60 120.0846 101.3645 137.2986 95.7851 87.9204 87.9788 88.2939 88.4451 92.5935 88.5703 85.4166 88.5126 98.4421 90.0866 85.408 98.062 88.4469 88.5041 88.1963 88.0596 91.1641 89.3386 89.2423 90.054 118.8309 118.694 118.8034 118.9277 119.1914 108.8845 121.5878 119.0813 116.2299 115.4127 118.7522 118.5701 125.9517 117.1722 116.8596 125.9939 116.9973 116.9916 125.5873 117.4927 116.8846 125.5651 117.697 116.711 110.2264 110.3376 108.5746 110.921 108.2704 108.4359 110.1634 110.3757 108.1326 110.8977 108.3425 108.8513 108.3022 110.4776 109.8627 109.0964 108.18 110.8503 108.5927 110.1638 110.3427 108.2033 108.5245 110.9401 119.6365 117.1941 116.4457 112.2585 105.6118 110.3265 109.7521 111.9768 106.5606 112.3584 106.0208 109.5144 109.9984 112.0232 106.5945 111.816 109.6825 108.5707 109.606 109.8745 107.1744 112.1415 109.6536 108.4975 109.7134 109.4633 107.2407 110.2401 107.61 111.8958 107.6937 111.2149 108.0009 121.6157 120.2151 118.1677 120.9067 119.452 119.6413 121.2736 118.9915 119.7348 120.3001 119.6643 120.0356 119.9281 119.3199 120.752 119.4237 120.2854 120.2909 114.5733 117.6233 116.5192 128.3436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 5 10 11 6 7 10 11 5 10 11 6 7 10 11 4 4 4 5 5 45 47 4 4 4 5 5 45 47 61 13 12 8 9 37 40 61 13 12 8 9 37 40 10 5 5 4 4 1 1 10 5 5 4 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3654 176.2727 176.6432 176.5638 187.9329 182.1266 173.851 181.2363 178.699 180.4942 179.404 181.7059 181.851 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3 60 2 2 3 3 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 11 11 12 12 61 61 5 5 10 10 13 13 61 61 5 10 13 61 5 11 12 61 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 45 45 4 4 4 17 17 17 4 4 47 47 4 4 4 16 16 16 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 36 36 36 2 2 2 35 35 35 34 34 34 38 38 38 39 39 39 34 34 34 41 41 41 42 42 42 35 35 35 44 44 44 45 45 45 36 36 36 46 46 46 47 47 47 37 37 40 40 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 58 1 62 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 60 60 2 2 60 60 60 60 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 61 61 61 61 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 17 17 37 37 37 37 37 37 16 16 16 16 40 40 40 40 40 40 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 61 61 34 34 61 62 61 62 35 36 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 45 17 45 17 45 17 45 16 47 16 47 16 47 16 47 14 14 14 14 15 15 15 15 60 60 60 60 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 7 26 35 43 44 35 43 44 6 22 6 22 36 43 46 36 43 46 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 40 48 49 40 48 49 40 48 49 37 48 49 37 48 49 37 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 59 4 4 -128.6399 40.6984 -164.4679 53.0259 1.8784 -140.6278 77.5829 -132.1478 91.8366 0.6312 -88.6576 -178.7728 -0.8337 -92.0391 178.6721 88.5569 -179.5327 89.2619 -0.0269 -90.1421 -89.3997 179.3949 90.1061 -0.0091 1.1263 -144.4879 89.0074 -56.6068 -87.2179 127.1679 -172.7247 41.6611 -0.3673 144.8616 -88.1926 57.0363 88.1288 -126.6423 -173.9405 -28.7116 0.3052 88.2666 -88.1366 173.7822 -0.3132 -88.331 87.9777 173.3521 -97.6825 -5.7344 173.3875 83.9516 2.3506 90.8223 -85.7261 -2.6224 -91.038 85.5929 -0.2419 -88.769 87.8151 0.336 88.8043 -87.8575 -3.4704 178.7695 4.4705 -177.483 0.5857 -177.8858 -0.7212 177.7229 -3.7265 178.2098 137.4219 -40.6418 -54.2425 71.1307 -172.7111 161.4418 -73.185 42.9732 2.4703 -179.7574 -143.0317 34.7406 59.8151 -63.1912 178.878 -154.342 82.6517 -35.2791 -0.6178 177.858 0.7079 -177.7362 92.0725 -149.5917 -26.7582 -86.5406 31.7953 154.6287 31.0955 153.9438 -87.3473 -150.3173 -27.469 91.2399 -149.2555 -26.4535 92.5146 32.7867 155.5886 -85.4433 -98.488 20.9415 143.5488 79.7331 -160.8373 -38.2301 -161.7798 78.6484 -36.1301 47.7359 -71.836 173.3855 161.5298 -78.2819 36.3639 -47.2488 72.9395 -172.4147 -51.3417 -173.1482 70.0434 65.7831 -56.0234 -172.8318 -176.0861 62.1074 -54.701 50.5647 172.7066 -70.4633 -67.2923 54.8497 171.6797 174.3447 -63.5134 53.3167 55.6618 -61.525 179.9852 177.5123 60.3255 -58.1644 -64.9668 177.8463 59.3565 -55.2906 61.8442 179.9949 -177.3985 -60.2636 57.8871 65.1789 -177.6862 -59.5355 119.3089 -61.1601 -116.9136 62.6174 1.0515 -179.4175 179.501 -0.4809 -0.0392 179.9788 -179.438 0.6517 0.1089 -179.8014 -0.0524 179.9717 179.9295 -0.0464 -0.0868 179.9992 179.8228 -0.0912 0.0757 -179.9578 -179.9485 0.018 -0.007 -179.9735 179.9057 -0.0608 176.3103 -40.7539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 51 out of a maximum of 372 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05037 -0.00120 -0.00006 0.00012 0.00039 0.00066 0.00172 0.00215 0.00234 0.00292 0.00341 0.00481 0.00611 0.00745 0.00793 0.00815 0.00854 0.01054 0.01090 0.01121 0.01191 0.01227 0.01357 0.01409 0.01497 0.01687 0.01723 0.01750 0.01826 0.02058 0.02406 0.02432 0.02519 0.02602 0.02720 0.02774 0.02850 0.02869 0.02921 0.03172 0.03273 0.03326 0.03369 0.03582 0.03660 0.03739 0.03863 0.03982 0.04109 0.04228 0.04263 0.04449 0.04646 0.04713 0.04815 0.04998 0.05110 0.05424 0.05510 0.05601 0.05631 0.05665 0.05673 0.05692 0.05877 0.05900 0.05906 0.05942 0.05967 0.05996 0.06251 0.06901 0.06925 0.07052 0.07516 0.07846 0.07960 0.08295 0.09328 0.09826 0.10072 0.10245 0.10779 0.11126 0.11238 0.11921 0.12407 0.12469 0.12589 0.12641 0.12873 0.12881 0.12951 0.12958 0.13092 0.13376 0.13593 0.13970 0.13983 0.13985 0.14034 0.14081 0.14291 0.14364 0.14409 0.14667 0.14752 0.16813 0.18320 0.18929 0.19132 0.19254 0.19433 0.19538 0.20092 0.20703 0.20923 0.20978 0.21200 0.21349 0.21363 0.21904 0.22308 0.23172 0.23903 0.24454 0.26775 0.27008 0.28340 0.29491 0.29686 0.30287 0.30343 0.31022 0.31106 0.31464 0.31882 0.32098 0.32664 0.32788 0.33281 0.33513 0.33552 0.34031 0.34038 0.34201 0.34255 0.34353 0.34728 0.34915 0.35023 0.35057 0.35081 0.35112 0.35383 0.35389 0.35394 0.35472 0.35647 0.35885 0.35971 0.36160 0.37132 0.38484 0.40300 0.41850 0.42460 0.44299 0.47141 0.47402 0.49530 0.49949 0.50267 0.51270 0.53143 0.54995 0.59403 0.59769 0.61054 0.94622 R1 D4 A127 D2 R4 1 0.52313 -0.26426 -0.24942 0.23544 -0.22128 D7 D123 D121 D32 D6 1 2 0.00027240 0.00000015 0.00000005 0.00000001 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.88890 2.26058 2.68821 2.50115 4.54838 3.90977 3.91445 3.89209 3.90147 4.61857 3.90348 3.90003 3.89473 3.89617 2.39907 2.40044 2.40488 2.40353 2.41227 4.13109 2.41380 4.18794 2.40769 2.40799 2.85374 2.85464 2.85237 2.85187 2.06273 2.06426 2.07174 2.06605 2.06165 2.07110 2.07105 2.06167 2.06605 2.07189 2.06317 2.06363 2.84123 2.82860 2.89365 2.08962 2.06689 2.90140 2.08841 2.06885 2.91749 2.07169 2.06214 2.91967 2.07160 2.06524 2.08086 2.86948 2.64447 2.65378 2.64195 2.05598 2.63738 2.04746 2.63684 2.05401 2.64241 2.05542 2.05335 2.05805 2.04792 2.08877 1.80188 2.38447 1.72847 1.52302 1.52513 1.54050 1.53904 1.59882 1.55637 1.99793 1.55022 2.02386 1.57172 1.17937 1.21000 1.54874 1.55042 1.53421 1.53576 1.57499 1.56550 1.56782 1.57163 2.06960 2.06696 2.07816 2.07823 2.08905 1.73426 2.30061 2.08642 1.91731 2.20010 2.07223 2.07124 2.19940 2.04431 2.03919 2.20024 2.04566 2.03700 2.19483 2.05642 2.03155 2.19467 2.05753 2.03063 1.92725 1.92241 1.89573 1.93500 1.89663 1.88573 1.91629 1.93137 1.89247 1.93100 1.88042 1.91116 1.89267 1.93186 1.91459 1.91203 1.88034 1.93122 1.89533 1.92492 1.92382 1.89209 1.89005 1.93653 2.07176 2.03655 2.06211 1.99318 1.80160 1.93291 1.91159 1.96305 1.84875 1.98853 1.82484 1.90922 1.92205 1.96013 1.84922 1.95772 1.90422 1.90185 1.91457 1.92055 1.86239 1.95834 1.90608 1.90021 1.91689 1.90985 1.87031 1.91940 1.88365 1.94871 1.88247 1.94227 1.88483 2.11577 2.10373 2.06367 2.11219 2.08381 2.08718 2.11135 2.08106 2.09078 2.09797 2.08920 2.09601 2.09749 2.08618 2.09951 2.08371 2.09998 2.09950 1.98928 2.04232 2.00236 1.77568 3.52095 3.06206 3.06563 3.08295 3.08618 3.18258 3.07313 2.67212 3.15271 3.12432 3.14400 3.14147 3.28231 3.20396 -2.16243 0.86482 3.10888 0.70407 -0.17753 -2.58234 1.28801 -2.35431 1.59986 0.02442 -1.54414 -3.11705 -0.00121 -1.57665 3.13797 1.56506 -3.12553 1.58221 0.01365 -1.55926 -1.55285 -3.12829 1.58634 0.01343 -0.02694 -2.65688 1.49678 -1.13316 -1.56809 2.08515 -2.69906 0.95418 -0.00412 2.74495 -1.52579 1.22328 1.53583 -1.99830 2.69212 -0.84201 -0.00967 1.51376 -1.54867 -2.72719 -0.02222 -1.54797 1.51823 2.66865 -1.26434 0.56517 -2.62866 1.92628 0.00697 1.55730 -1.52889 -0.03109 -1.57974 1.50317 -0.02265 -1.57317 1.51305 -0.00953 1.53938 -1.54369 -0.01283 -3.12300 0.01930 3.13102 0.02258 -3.09233 -0.00592 3.10911 0.01029 -3.10184 2.44669 -0.66543 -0.89129 1.32163 -2.90267 2.81324 -1.25703 0.80185 0.01147 3.12203 -2.66890 0.44166 0.91564 -1.19510 2.99798 -2.66887 1.50358 -0.58653 -0.00601 3.10897 0.02212 -3.09303 1.53488 -2.67729 -0.53300 -1.58252 0.48849 2.63279 0.42037 2.56335 -1.65778 -2.74526 -0.60228 1.45978 -2.39116 -0.25460 1.84178 0.77890 2.91547 -1.27134 -1.85365 0.24422 2.38024 1.26089 -2.92443 -0.78841 -2.96832 1.24110 -0.73079 0.68132 -1.39245 2.91885 2.95615 -1.22781 0.74625 -0.68333 1.41590 -2.89323 -0.82382 -2.94884 1.30713 1.18648 -0.93854 -2.96576 -3.04593 1.11224 -0.91498 0.83140 2.96106 -1.28532 -1.21233 0.91733 2.95414 3.01446 -1.13906 0.89774 0.98000 -1.06935 -3.13822 3.09909 1.04974 -1.01913 -1.14026 3.09358 1.02471 -0.98443 1.06565 3.13004 -3.10793 -1.05784 1.00655 1.12673 -3.10637 -1.04198 2.12779 -1.01952 -2.00334 1.13254 0.05963 -3.08768 3.13592 -0.00666 -0.00009 3.14052 -3.13548 0.00683 0.00057 -3.14032 -0.00034 3.14038 -3.14094 -0.00023 -0.00063 -3.14142 3.14025 -0.00054 0.00028 3.14106 -3.14043 0.00034 0.00020 -3.14058 3.14099 0.00021 2.47811 -1.38298 0.00002 0.00000 -0.00002 -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 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0.00034 0.00019 -3.14058 3.14095 0.00018 2.47767 -1.38312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.001548 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.613570e-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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 10 11 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 34 34 35 35 35 36 36 36 37 37 37 40 40 40 43 43 49 49 50 50 51 51 52 52 54 54 56 60 60 2 3 60 34 5 10 11 12 13 61 6 7 8 9 16 17 14 15 17 45 16 47 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 35 36 37 38 39 40 41 42 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 61 62 1.5287 1.1962 1.4225 1.3236 2.4069 2.069 2.0714 2.0596 2.0646 2.444 2.0656 2.0638 2.061 2.0618 1.2695 1.2703 1.2726 1.2719 1.2765 2.1861 1.2773 2.2162 1.2741 1.2743 1.5101 1.5106 1.5094 1.5091 1.0916 1.0924 1.0963 1.0933 1.091 1.096 1.096 1.091 1.0933 1.0964 1.0918 1.092 1.5035 1.4968 1.5313 1.1058 1.0938 1.5354 1.1051 1.0948 1.5439 1.0963 1.0912 1.545 1.0962 1.0929 1.1011 1.5185 1.3994 1.4043 1.3981 1.088 1.3956 1.0835 1.3954 1.0869 1.3983 1.0877 1.0866 1.0891 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 17 4 4 16 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 2 2 35 34 34 34 37 37 38 34 34 34 40 40 41 35 35 35 43 43 44 36 36 36 43 43 46 37 37 37 40 40 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 61 4 1 1 1 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 60 60 61 3 60 60 34 10 11 12 13 11 12 61 13 61 13 61 61 6 7 8 9 7 9 8 9 16 17 14 15 17 45 45 16 47 47 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 43 46 47 46 47 47 40 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 61 62 62 60 119.6777 103.2398 136.6198 99.0342 87.2628 87.3835 88.264 88.1805 91.6058 89.1732 114.473 88.8209 115.9587 90.0531 67.573 69.3279 88.7363 88.8328 87.9037 87.9923 90.2404 89.6967 89.8292 90.0475 118.5795 118.428 119.07 119.0736 119.6937 99.3657 131.8153 119.5431 109.8537 126.0565 118.7298 118.6733 126.0163 117.1301 116.8371 126.0648 117.2076 116.7113 125.7542 117.824 116.3991 125.7452 117.8879 116.3464 110.4231 110.1458 108.6171 110.8674 108.6689 108.0443 109.7954 110.6591 108.4307 110.6384 107.7399 109.5016 108.4417 110.6874 109.6977 109.5514 107.7354 110.651 108.5946 110.29 110.2266 108.4086 108.2918 110.9551 118.7031 116.686 118.1504 114.2008 103.224 110.7475 109.5259 112.4744 105.9255 113.9346 104.5557 109.3903 110.1253 112.307 105.9526 112.1693 109.1036 108.9678 109.6966 110.0395 106.707 112.2049 109.2101 108.874 109.8294 109.4266 107.1608 109.9735 107.9253 111.653 107.8578 111.2836 107.9929 121.2248 120.5351 118.2393 121.0198 119.3936 119.5866 120.9713 119.2359 119.7928 120.2047 119.7026 120.0927 120.1773 119.5295 120.2932 119.3876 120.3199 120.2924 113.9771 117.0162 114.7266 101.7388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 5 10 11 6 7 10 11 5 10 11 6 7 10 4 4 4 5 5 45 47 4 4 4 5 5 45 61 13 12 8 9 37 40 61 13 12 8 9 37 10 5 5 4 4 1 1 10 5 5 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 201.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4432 175.6475 176.6399 176.8251 182.3485 176.0774 153.1015 180.6368 179.0106 180.1381 179.9929 188.0627 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 3 60 2 2 3 3 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 11 11 12 12 61 61 5 5 10 10 13 13 61 61 5 10 13 61 5 11 12 61 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 45 45 4 4 4 17 17 17 4 4 47 47 4 4 4 16 16 16 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 36 36 36 2 2 2 35 35 35 34 34 34 38 38 38 39 39 39 34 34 34 41 41 41 42 42 42 35 35 35 44 44 44 45 45 45 36 36 36 46 46 46 47 47 47 37 37 40 40 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 58 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 60 2 2 60 60 60 60 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 61 61 61 61 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 17 17 37 37 37 37 37 37 16 16 16 16 40 40 40 40 40 40 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 61 34 34 61 62 61 62 35 36 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 45 17 45 17 45 17 45 16 47 16 47 16 47 16 47 14 14 14 14 15 15 15 15 60 60 60 60 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 7 26 35 43 44 35 43 44 6 22 6 22 36 43 46 36 43 46 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 40 48 49 40 48 49 40 48 49 37 48 49 37 48 49 37 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 59 4 -123.8984 49.5507 178.1259 40.3403 -10.1716 -147.9573 73.7976 -134.8921 91.6653 1.399 -88.4728 -178.5939 -0.0693 -90.3356 179.7926 89.6715 -179.0799 90.6539 0.7821 -89.3391 -88.9716 -179.2378 90.8904 0.7692 -1.5433 -152.2281 85.7593 -64.9255 -89.8447 119.4705 -154.6448 54.6704 -0.2358 157.2739 -87.4211 70.0885 87.9963 -114.494 154.247 -48.2434 -0.554 86.7323 -88.732 -156.2566 -1.2732 -88.6923 86.9882 152.9021 -72.4411 32.3818 -150.6113 110.3677 0.3996 89.2268 -87.5989 -1.7814 -90.5125 86.1253 -1.2977 -90.136 86.6915 -0.5459 88.2002 -88.4467 -0.7353 -178.9345 1.106 179.3942 1.2936 -177.1774 -0.3391 178.1391 0.5896 -177.7221 140.1851 -38.1266 -51.067 75.7239 -166.311 161.1869 -72.0222 45.9429 0.6572 178.8792 -152.9165 25.3055 52.4625 -68.4741 171.7716 -152.9148 86.1485 -33.6058 -0.3441 178.1308 1.2674 -177.2175 87.9424 -153.3977 -30.5385 -90.6716 27.9883 150.8475 24.0853 146.869 -94.9838 -157.2918 -34.5081 83.6391 -137.0036 -14.5876 105.5261 44.6278 167.0439 -72.8424 -106.2061 13.9928 136.3775 72.2436 -167.5575 -45.1728 -170.0723 71.1095 -41.8714 39.0369 -79.7813 167.2377 169.3747 -70.3483 42.7569 -39.1519 81.1251 -165.7697 -47.2013 -168.9559 74.893 67.9802 -53.7745 -169.9256 -174.5189 63.7265 -52.4246 47.6355 169.6562 -73.6433 -69.4616 52.5591 169.2596 172.7157 -65.2635 51.437 56.1497 -61.2694 -179.8066 177.5647 60.1456 -58.3916 -65.3321 177.2488 58.7117 -56.4038 61.0573 179.3383 -178.071 -60.6099 57.6711 64.5571 -177.9818 -59.7008 121.9136 -58.4139 -114.7829 64.8896 3.4168 -176.9108 179.6748 -0.3815 -0.0049 179.9388 -179.6495 0.3911 0.0325 -179.9269 -0.0192 179.9305 -179.9628 -0.0131 -0.0361 -179.9904 179.923 -0.0312 0.016 179.9693 -179.9336 0.0198 0.0114 -179.942 179.9653 0.0119 141.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 5 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this 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0.1335621 0.0928053 0.0722078 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 189 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 183 vectors produced by pass 0 Test12= 5.63D-14 1.00D-09 XBig12= 2.18D-01 2.17D-01. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.63D-14 1.00D-09 XBig12= 1.50D-01 1.12D-01. 183 vectors produced by pass 2 Test12= 5.63D-14 1.00D-09 XBig12= 2.36D-03 6.27D-03. 183 vectors produced by pass 3 Test12= 5.63D-14 1.00D-09 XBig12= 1.20D-05 4.23D-04. 183 vectors produced by pass 4 Test12= 5.63D-14 1.00D-09 XBig12= 2.68D-08 1.95D-05. 167 vectors produced by pass 5 Test12= 5.63D-14 1.00D-09 XBig12= 3.13D-11 5.35D-07. 42 vectors produced by pass 6 Test12= 5.63D-14 1.00D-09 XBig12= 3.00D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 1124 with 189 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 8 45 45 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 0.015970767 0.000157992 0.008131957 -0.015975161 -0.000159670 -0.008134431 -0.000000549 -0.000000670 -0.000002208 0.000000782 0.000000696 0.000000966 0.000000185 -0.000001660 0.000000555 0.000000413 -0.000000131 0.000000244 0.000001012 -0.000000649 0.000001224 0.000000076 -0.000000944 0.000000001 0.000000474 -0.000000583 0.000000310 -0.000000509 -0.000001210 -0.000000175 -0.000000280 0.000000665 -0.000000680 0.000000029 -0.000001043 -0.000000451 0.000000032 -0.000000211 -0.000000351 -0.000000742 -0.000002290 -0.000000735 -0.000001257 0.000000292 -0.000000462 -0.000000037 0.000000572 0.000001415 -0.000000125 -0.000001360 -0.000000917 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Gaussian 16 GINC-A5 ERMJ26 NMR incorrect structure lowlevel theory ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP 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 0 0 0 0 0 630.0404000000001 AuxInfo=1/0/N:1;14;15;16;17;18;22;26;30;34;35;36;37;40;43;49;50;51;52;54;56;60;2;3;6;7;8;9;10;11;12;13;4;5;19;20;21;23;24;25;27;28;29;31;32;33;38;39;41;42;44;45;46;47;48;53;55;57;58;59;61;62/rA:62nC0O0O0RhRhO0O0O0O0O0O0O0O0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4329,4.3125,-.2511;1.7902,4.5004,.4266;.1321,5.0072,-1.1774;-.9438,.4352,.0178;-2.1639,-1.6394,-.0073;-.8611,-2.3701,1.4193;-.9123,-2.3086,-1.5056;-3.405,-.8048,-1.4254;-3.3561,-.8726,1.4899;.2066,-.3374,-1.5185;.2891,-.417,1.4477;-2.2708,1.1602,-1.3805;-2.1902,1.0738,1.5347;-3.2038,.3969,-1.7929;-3.1205,.2975,1.9293;.0671,-1.6125,1.8391;-.0148,-1.5217,-1.9403;-4.0461,.8342,2.9957;-4.521,.0133,3.5362;-3.4953,1.4835,3.68;-4.8263,1.4339,2.5124;1.0242,-2.1719,2.8634;1.2107,-1.427,3.6416;.6288,-3.0912,3.2979;1.9785,-2.3827,2.3673;.9026,-2.0284,-3.0262;1.8852,-2.2291,-2.5842;.5073,-2.944,-3.4686;1.0321,-1.2562,-3.7893;-4.1781,.9859,-2.7851;-5.0151,1.4287,-2.2324;-3.6954,1.7725,-3.3683;-4.5732,.2034,-3.4363;2.2572,3.2682,.3017;2.716,2.8037,-1.0526;2.9052,2.6692,1.5108;3.0089,1.303,-1.1355;3.6512,3.372,-1.2115;2.0252,3.1385,-1.8316;3.1907,1.166,1.3841;3.8521,3.2279,1.6239;2.3086,2.9057,2.3977;3.8748,.8123,.0447;3.5187,1.0887,-2.082;2.0638,.7579,-1.1578;3.8236,.8473,2.2205;2.2481,.619,1.4664;4.8364,1.3475,.0051;4.1619,-.6756,-.0515;5.4741,-1.1599,-.0964;3.1093,-1.6043,-.0911;5.7336,-2.5312,-.1782;6.304,-.4569,-.0679;3.3628,-2.9743,-.1722;2.0869,-1.247,-.0585;4.6791,-3.4441,-.2163;6.7612,-2.8837,-.213;2.5296,-3.6729,-.2016;4.8786,-4.5103,-.2805;-.0903,3.1518,.3836;-1.0881,2.8748,.0464;.0688,3.0609,1.4517; NMR incorrect structure lowlevel theory 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 1 1 1 2 4 4 4 4 4 4 5 5 5 5 6 7 8 9 10 10 11 11 12 13 14 15 16 17 18 18 18 22 22 22 26 26 26 30 30 30 34 34 35 35 35 36 36 36 37 37 37 40 40 40 43 43 49 49 50 50 51 51 52 52 54 54 56 60 60 2 3 60 34 5 10 11 12 13 61 6 7 8 9 16 17 14 15 17 45 16 47 14 15 30 18 22 26 19 20 21 23 24 25 27 28 29 31 32 33 35 36 37 38 39 40 41 42 43 44 45 43 46 47 48 49 50 51 52 53 54 55 56 57 56 58 59 61 62 1.5287 1.1962 1.4225 1.3236 2.4069 2.069 2.0714 2.0596 2.0646 2.444 2.0656 2.0638 2.061 2.0618 1.2695 1.2703 1.2726 1.2719 1.2765 2.1861 1.2773 2.2162 1.2741 1.2743 1.5101 1.5106 1.5094 1.5091 1.0916 1.0924 1.0963 1.0933 1.091 1.096 1.096 1.091 1.0933 1.0964 1.0918 1.092 1.5035 1.4968 1.5313 1.1058 1.0938 1.5354 1.1051 1.0948 1.5439 1.0963 1.0912 1.545 1.0962 1.0929 1.1011 1.5185 1.3994 1.4043 1.3981 1.088 1.3956 1.0835 1.3954 1.0869 1.3983 1.0877 1.0866 1.0891 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 2 2 3 1 5 5 5 5 10 10 10 11 11 12 12 13 4 4 4 4 6 6 7 8 5 5 5 5 4 4 17 4 4 16 4 4 8 8 12 9 9 13 6 6 11 7 7 10 15 15 15 19 19 20 16 16 16 23 23 24 17 17 17 27 27 28 14 14 14 31 31 32 2 2 35 34 34 34 37 37 38 34 34 34 40 40 41 35 35 35 43 43 44 36 36 36 43 43 46 37 37 37 40 40 48 43 43 50 49 49 52 49 49 54 50 50 56 51 51 56 52 52 54 1 1 61 4 1 1 1 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 7 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 40 40 40 40 40 40 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54 56 56 56 60 60 60 61 3 60 60 34 10 11 12 13 11 12 61 13 61 13 61 61 6 7 8 9 7 9 8 9 16 17 14 15 17 45 45 16 47 47 14 15 12 30 30 13 18 18 11 22 22 10 26 26 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 43 46 47 46 47 47 40 48 49 48 49 49 50 51 51 52 53 53 54 55 55 56 57 57 56 58 58 54 59 59 61 62 62 60 119.6777 103.2398 136.6198 99.0342 87.2628 87.3835 88.264 88.1805 91.6058 89.1732 114.473 88.8209 115.9587 90.0531 67.573 69.3279 88.7363 88.8328 87.9037 87.9923 90.2404 89.6967 89.8292 90.0475 118.5795 118.428 119.07 119.0736 119.6937 99.3657 131.8153 119.5431 109.8537 126.0565 118.7298 118.6733 126.0163 117.1301 116.8371 126.0648 117.2076 116.7113 125.7542 117.824 116.3991 125.7452 117.8879 116.3464 110.4231 110.1458 108.6171 110.8674 108.6689 108.0443 109.7954 110.6591 108.4307 110.6384 107.7399 109.5016 108.4417 110.6874 109.6977 109.5514 107.7354 110.651 108.5946 110.29 110.2266 108.4086 108.2918 110.9551 118.7031 116.686 118.1504 114.2008 103.224 110.7475 109.5259 112.4744 105.9255 113.9346 104.5557 109.3903 110.1253 112.307 105.9526 112.1693 109.1036 108.9678 109.6966 110.0395 106.707 112.2049 109.2101 108.874 109.8294 109.4266 107.1608 109.9735 107.9253 111.653 107.8578 111.2836 107.9929 121.2248 120.5351 118.2393 121.0198 119.3936 119.5866 120.9713 119.2359 119.7928 120.2047 119.7026 120.0927 120.1773 119.5295 120.2932 119.3876 120.3199 120.2924 113.9771 117.0162 114.7266 101.7388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 5 10 11 6 7 10 11 5 10 11 6 7 10 11 4 4 4 5 5 45 47 4 4 4 5 5 45 47 61 13 12 8 9 37 40 61 13 12 8 9 37 40 10 5 5 4 4 1 1 10 5 5 4 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 201.7357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4432 175.6475 176.6399 176.8251 182.3485 176.0774 153.1015 180.6368 179.0106 180.1381 179.9929 188.0627 183.5736 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3 60 2 2 3 3 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 11 11 12 12 61 61 5 5 10 10 13 13 61 61 5 10 13 61 5 11 12 61 10 11 12 13 4 7 9 4 6 8 4 7 9 4 6 8 5 5 5 5 5 5 5 5 4 4 45 45 4 4 4 17 17 17 4 4 47 47 4 4 4 16 16 16 4 4 4 4 8 8 8 12 12 12 9 9 9 13 13 13 6 6 6 11 11 11 7 7 7 10 10 10 2 2 2 36 36 36 2 2 2 35 35 35 34 34 34 38 38 38 39 39 39 34 34 34 41 41 41 42 42 42 35 35 35 44 44 44 45 45 45 36 36 36 46 46 46 47 47 47 37 37 40 40 48 48 43 43 51 51 43 43 50 50 49 49 53 53 49 49 55 55 50 50 57 57 51 51 58 58 1 62 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 60 60 2 2 60 60 60 60 34 34 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 61 61 61 61 6 6 6 7 7 7 8 8 8 9 9 9 16 16 17 17 14 14 15 15 17 17 17 17 37 37 37 37 37 37 16 16 16 16 40 40 40 40 40 40 14 14 15 15 30 30 30 30 30 30 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 61 61 34 34 61 62 61 62 35 36 6 7 8 9 6 7 8 9 6 7 8 9 6 7 8 9 17 45 17 45 17 45 17 45 16 47 16 47 16 47 16 47 14 14 14 14 15 15 15 15 60 60 60 60 16 16 16 17 17 17 14 14 14 15 15 15 11 22 10 26 12 30 13 18 7 26 7 26 35 43 44 35 43 44 6 22 6 22 36 43 46 36 43 46 8 30 9 18 31 32 33 31 32 33 19 20 21 19 20 21 23 24 25 23 24 25 27 28 29 27 28 29 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 43 46 47 43 46 47 43 46 47 40 48 49 40 48 49 40 48 49 37 48 49 37 48 49 37 48 49 50 51 50 51 50 51 52 53 52 53 54 55 54 55 56 57 56 57 56 58 56 58 54 59 54 59 52 59 52 59 4 4 -123.8984 49.5507 178.1259 40.3403 -10.1716 -147.9573 73.7976 -134.8921 91.6653 1.399 -88.4728 -178.5939 -0.0693 -90.3356 179.7926 89.6715 -179.0799 90.6539 0.7821 -89.3391 -88.9716 -179.2378 90.8904 0.7692 -1.5433 -152.2281 85.7593 -64.9255 -89.8447 119.4705 -154.6448 54.6704 -0.2358 157.2739 -87.4211 70.0885 87.9963 -114.494 154.247 -48.2434 -0.554 86.7323 -88.732 -156.2566 -1.2732 -88.6923 86.9882 152.9021 -72.4411 32.3818 -150.6113 110.3677 0.3996 89.2268 -87.5989 -1.7814 -90.5125 86.1253 -1.2977 -90.136 86.6915 -0.5459 88.2002 -88.4467 -0.7353 -178.9345 1.106 179.3942 1.2936 -177.1774 -0.3391 178.1391 0.5896 -177.7221 140.1851 -38.1266 -51.067 75.7239 -166.311 161.1869 -72.0222 45.9429 0.6572 178.8792 -152.9165 25.3055 52.4625 -68.4741 171.7716 -152.9148 86.1485 -33.6058 -0.3441 178.1308 1.2674 -177.2175 87.9424 -153.3977 -30.5385 -90.6716 27.9883 150.8475 24.0853 146.869 -94.9838 -157.2918 -34.5081 83.6391 -137.0036 -14.5876 105.5261 44.6278 167.0439 -72.8424 -106.2061 13.9928 136.3775 72.2436 -167.5575 -45.1728 -170.0723 71.1095 -41.8714 39.0369 -79.7813 167.2377 169.3747 -70.3483 42.7569 -39.1519 81.1251 -165.7697 -47.2013 -168.9559 74.893 67.9802 -53.7745 -169.9256 -174.5189 63.7265 -52.4246 47.6355 169.6562 -73.6433 -69.4616 52.5591 169.2596 172.7157 -65.2635 51.437 56.1497 -61.2694 -179.8066 177.5647 60.1456 -58.3916 -65.3321 177.2488 58.7117 -56.4038 61.0573 179.3383 -178.071 -60.6099 57.6711 64.5571 -177.9818 -59.7008 121.9136 -58.4139 -114.7829 64.8896 3.4168 -176.9108 179.6748 -0.3815 -0.0049 179.9388 -179.6495 0.3911 0.0325 -179.9269 -0.0192 179.9305 -179.9628 -0.0131 -0.0361 -179.9904 179.923 -0.0312 0.016 179.9693 -179.9336 0.0198 0.0114 -179.942 179.9653 0.0119 141.9853 -79.239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04145 0.00004 0.00005 0.00049 0.00052 0.00102 0.00147 0.00220 0.00252 0.00275 0.00349 0.00526 0.00577 0.00672 0.00779 0.00806 0.00839 0.00940 0.01018 0.01100 0.01177 0.01274 0.01294 0.01363 0.01603 0.01643 0.01729 0.01741 0.01799 0.01999 0.02374 0.02470 0.02543 0.02638 0.02699 0.02783 0.02844 0.02863 0.02947 0.03160 0.03316 0.03371 0.03387 0.03603 0.03674 0.03800 0.03882 0.04041 0.04171 0.04212 0.04362 0.04563 0.04585 0.04751 0.04978 0.05127 0.05194 0.05329 0.05396 0.05632 0.05656 0.05676 0.05677 0.05802 0.05905 0.05909 0.05945 0.05975 0.06014 0.06051 0.06430 0.06695 0.06887 0.07089 0.07461 0.07895 0.08096 0.08530 0.09740 0.09781 0.09841 0.10568 0.10689 0.11007 0.11232 0.11919 0.12351 0.12374 0.12407 0.12636 0.12832 0.12866 0.12912 0.12934 0.12992 0.13328 0.13423 0.13653 0.13946 0.13960 0.13985 0.14003 0.14335 0.14359 0.14405 0.14653 0.14821 0.16730 0.18364 0.18853 0.19069 0.19261 0.19288 0.19499 0.19652 0.21007 0.21050 0.21178 0.21454 0.21754 0.21998 0.22228 0.22610 0.23475 0.24031 0.24540 0.26873 0.27220 0.28644 0.28894 0.29540 0.29945 0.30227 0.30323 0.31050 0.31453 0.31510 0.31710 0.31892 0.32918 0.33537 0.33573 0.33903 0.34017 0.34034 0.34201 0.34269 0.34306 0.34477 0.34856 0.34866 0.35018 0.35059 0.35071 0.35379 0.35386 0.35456 0.35462 0.35610 0.35827 0.35980 0.36161 0.36984 0.38243 0.41749 0.42433 0.42744 0.47118 0.47308 0.48392 0.50022 0.50308 0.50569 0.51193 0.53444 0.55351 0.59847 0.59888 0.61273 0.91850 R1 A127 D4 D2 D7 1 0.37897 -0.31705 -0.25574 0.25294 -0.19611 D121 D127 D123 R4 D3 Angle between quadratic step and forces= 86.46 degrees. 1 2 3 0.00194867 0.00001109 0.00000000 0.00001078 0.00000001 0.00000001 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.88890 2.26058 2.68821 2.50115 4.54838 3.90977 3.91445 3.89209 3.90147 4.61857 3.90348 3.90003 3.89473 3.89617 2.39907 2.40044 2.40488 2.40353 2.41227 4.13109 2.41380 4.18794 2.40769 2.40799 2.85374 2.85464 2.85237 2.85187 2.06273 2.06426 2.07174 2.06605 2.06165 2.07110 2.07105 2.06167 2.06605 2.07189 2.06317 2.06363 2.84123 2.82860 2.89365 2.08962 2.06689 2.90140 2.08841 2.06885 2.91749 2.07169 2.06214 2.91967 2.07160 2.06524 2.08086 2.86948 2.64447 2.65378 2.64195 2.05598 2.63738 2.04746 2.63684 2.05401 2.64241 2.05542 2.05335 2.05805 2.04792 2.08877 1.80188 2.38447 1.72847 1.52302 1.52513 1.54050 1.53904 1.59882 1.55637 1.99793 1.55022 2.02386 1.57172 1.17937 1.21000 1.54874 1.55042 1.53421 1.53576 1.57499 1.56550 1.56782 1.57163 2.06960 2.06696 2.07816 2.07823 2.08905 1.73426 2.30061 2.08642 1.91731 2.20010 2.07223 2.07124 2.19940 2.04431 2.03919 2.20024 2.04566 2.03700 2.19483 2.05642 2.03155 2.19467 2.05753 2.03063 1.92725 1.92241 1.89573 1.93500 1.89663 1.88573 1.91629 1.93137 1.89247 1.93100 1.88042 1.91116 1.89267 1.93186 1.91459 1.91203 1.88034 1.93122 1.89533 1.92492 1.92382 1.89209 1.89005 1.93653 2.07176 2.03655 2.06211 1.99318 1.80160 1.93291 1.91159 1.96305 1.84875 1.98853 1.82484 1.90922 1.92205 1.96013 1.84922 1.95772 1.90422 1.90185 1.91457 1.92055 1.86239 1.95834 1.90608 1.90021 1.91689 1.90985 1.87031 1.91940 1.88365 1.94871 1.88247 1.94227 1.88483 2.11577 2.10373 2.06367 2.11219 2.08381 2.08718 2.11135 2.08106 2.09078 2.09797 2.08920 2.09601 2.09749 2.08618 2.09951 2.08371 2.09998 2.09950 1.98928 2.04232 2.00236 1.77568 3.52095 3.06206 3.06563 3.08295 3.08618 3.18258 3.07313 2.67212 3.15271 3.12432 3.14400 3.14147 3.28231 3.20396 -2.16243 0.86482 3.10888 0.70407 -0.17753 -2.58234 1.28801 -2.35431 1.59986 0.02442 -1.54414 -3.11705 -0.00121 -1.57665 3.13797 1.56506 -3.12553 1.58221 0.01365 -1.55926 -1.55285 -3.12829 1.58634 0.01343 -0.02694 -2.65688 1.49678 -1.13316 -1.56809 2.08515 -2.69906 0.95418 -0.00412 2.74495 -1.52579 1.22328 1.53583 -1.99830 2.69212 -0.84201 -0.00967 1.51376 -1.54867 -2.72719 -0.02222 -1.54797 1.51823 2.66865 -1.26434 0.56517 -2.62866 1.92628 0.00697 1.55730 -1.52889 -0.03109 -1.57974 1.50317 -0.02265 -1.57317 1.51305 -0.00953 1.53938 -1.54369 -0.01283 -3.12300 0.01930 3.13102 0.02258 -3.09233 -0.00592 3.10911 0.01029 -3.10184 2.44669 -0.66543 -0.89129 1.32163 -2.90267 2.81324 -1.25703 0.80185 0.01147 3.12203 -2.66890 0.44166 0.91564 -1.19510 2.99798 -2.66887 1.50358 -0.58653 -0.00601 3.10897 0.02212 -3.09303 1.53488 -2.67729 -0.53300 -1.58252 0.48849 2.63279 0.42037 2.56335 -1.65778 -2.74526 -0.60228 1.45978 -2.39116 -0.25460 1.84178 0.77890 2.91547 -1.27134 -1.85365 0.24422 2.38024 1.26089 -2.92443 -0.78841 -2.96832 1.24110 -0.73079 0.68132 -1.39245 2.91885 2.95615 -1.22781 0.74625 -0.68333 1.41590 -2.89323 -0.82382 -2.94884 1.30713 1.18648 -0.93854 -2.96576 -3.04593 1.11224 -0.91498 0.83140 2.96106 -1.28532 -1.21233 0.91733 2.95414 3.01446 -1.13906 0.89774 0.98000 -1.06935 -3.13822 3.09909 1.04974 -1.01913 -1.14026 3.09358 1.02471 -0.98443 1.06565 3.13004 -3.10793 -1.05784 1.00655 1.12673 -3.10637 -1.04198 2.12779 -1.01952 -2.00334 1.13254 0.05963 -3.08768 3.13592 -0.00666 -0.00009 3.14052 -3.13548 0.00683 0.00057 -3.14032 -0.00034 3.14038 -3.14094 -0.00023 -0.00063 -3.14142 3.14025 -0.00054 0.00028 3.14106 -3.14043 0.00034 0.00020 -3.14058 3.14099 0.00021 2.47811 -1.38298 0.00002 0.00000 -0.00002 -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 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0.00011 0.00011 0.00011 -0.00003 -0.00002 -0.00004 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00023 0.00014 2.88917 2.26057 2.68811 2.50113 4.54835 3.90977 3.91444 3.89209 3.90146 4.61794 3.90347 3.90004 3.89474 3.89617 2.39907 2.40045 2.40487 2.40356 2.41225 4.13151 2.41381 4.18800 2.40768 2.40796 2.85374 2.85463 2.85237 2.85187 2.06281 2.06416 2.07177 2.06605 2.06164 2.07109 2.07105 2.06168 2.06605 2.07189 2.06316 2.06363 2.84128 2.82861 2.89367 2.08962 2.06689 2.90143 2.08841 2.06884 2.91750 2.07169 2.06215 2.91967 2.07160 2.06526 2.08086 2.86948 2.64447 2.65378 2.64195 2.05598 2.63738 2.04746 2.63684 2.05401 2.64241 2.05542 2.05335 2.05801 2.04791 2.08877 1.80173 2.38460 1.72826 1.52301 1.52515 1.54051 1.53908 1.59886 1.55635 1.99793 1.55017 2.02371 1.57175 1.17949 1.20999 1.54874 1.55044 1.53421 1.53572 1.57498 1.56549 1.56783 1.57164 2.06960 2.06695 2.07817 2.07825 2.08908 1.73409 2.30082 2.08640 1.91720 2.20020 2.07222 2.07121 2.19939 2.04428 2.03922 2.20024 2.04537 2.03728 2.19484 2.05643 2.03153 2.19464 2.05754 2.03065 1.92699 1.92276 1.89563 1.93512 1.89595 1.88628 1.91627 1.93137 1.89248 1.93098 1.88042 1.91119 1.89266 1.93185 1.91460 1.91202 1.88034 1.93123 1.89532 1.92496 1.92379 1.89215 1.88998 1.93655 2.07178 2.03659 2.06210 1.99320 1.80161 1.93290 1.91158 1.96304 1.84875 1.98857 1.82484 1.90922 1.92204 1.96011 1.84922 1.95770 1.90421 1.90187 1.91458 1.92054 1.86240 1.95835 1.90605 1.90026 1.91689 1.90983 1.87029 1.91940 1.88366 1.94872 1.88248 1.94226 1.88483 2.11577 2.10374 2.06366 2.11219 2.08381 2.08718 2.11135 2.08106 2.09078 2.09797 2.08920 2.09601 2.09749 2.08618 2.09951 2.08371 2.09998 2.09950 1.98944 2.04238 2.00241 1.77635 3.52093 3.06208 3.06565 3.08295 3.08617 3.18282 3.07318 2.67226 3.15270 3.12430 3.14400 3.14150 3.28223 3.20386 -2.16217 0.86500 3.10915 0.70396 -0.17740 -2.58259 1.28792 -2.35431 1.59989 0.02446 -1.54410 -3.11703 -0.00122 -1.57665 3.13797 1.56504 -3.12552 1.58224 0.01367 -1.55926 -1.55280 -3.12823 1.58638 0.01346 -0.02698 -2.65710 1.49675 -1.13337 -1.56814 2.08493 -2.69924 0.95383 -0.00407 2.74497 -1.52572 1.22332 1.53592 -1.99823 2.69221 -0.84193 -0.00969 1.51372 -1.54873 -2.72726 -0.02227 -1.54804 1.51819 2.66871 -1.26441 0.56505 -2.62879 1.92617 0.00694 1.55729 -1.52889 -0.03116 -1.57981 1.50310 -0.02268 -1.57321 1.51299 -0.00955 1.53936 -1.54370 -0.01275 -3.12295 0.01935 3.13104 0.02259 -3.09229 -0.00594 3.10886 0.01030 -3.10180 2.44677 -0.66533 -0.89117 1.32178 -2.90260 2.81331 -1.25693 0.80187 0.01138 3.12198 -2.66891 0.44169 0.91577 -1.19503 2.99807 -2.66877 1.50361 -0.58648 -0.00599 3.10896 0.02217 -3.09273 1.53357 -2.67852 -0.53420 -1.58381 0.48729 2.63161 0.43166 2.57486 -1.64545 -2.73419 -0.59099 1.47189 -2.39050 -0.25397 1.84245 0.77953 2.91606 -1.27070 -1.85326 0.24459 2.38061 1.26126 -2.92408 -0.78806 -2.96827 1.24114 -0.73075 0.68126 -1.39251 2.91878 2.95616 -1.22780 0.74626 -0.68322 1.41601 -2.89312 -0.82385 -2.94886 1.30709 1.18647 -0.93854 -2.96578 -3.04595 1.11222 -0.91502 0.83134 2.96099 -1.28538 -1.21240 0.91725 2.95406 3.01441 -1.13912 0.89769 0.98005 -1.06930 -3.13817 3.09913 1.04977 -1.01910 -1.14021 3.09362 1.02475 -0.98445 1.06564 3.13003 -3.10792 -1.05783 1.00656 1.12677 -3.10632 -1.04193 2.12768 -1.01963 -2.00346 1.13241 0.05951 -3.08780 3.13591 -0.00666 -0.00009 3.14052 -3.13546 0.00686 0.00058 -3.14029 -0.00034 3.14038 -3.14095 -0.00023 -0.00064 -3.14143 3.14022 -0.00057 0.00029 3.14107 -3.14043 0.00035 0.00020 -3.14058 3.14098 0.00020 2.47788 -1.38284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.018586 0.001949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.156100e-08 0.1335621 0.0928053 0.0722078 1 -1826.69724354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 189 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 186 vectors produced by pass 0 Test12= 5.63D-14 1.00D-09 XBig12= 5.22D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 5.63D-14 1.00D-09 XBig12= 2.66D+02 3.24D+00. 186 vectors produced by pass 2 Test12= 5.63D-14 1.00D-09 XBig12= 3.79D+00 2.98D-01. 186 vectors produced by pass 3 Test12= 5.63D-14 1.00D-09 XBig12= 2.11D-02 2.77D-02. 186 vectors produced by pass 4 Test12= 5.63D-14 1.00D-09 XBig12= 4.97D-05 8.36D-04. 166 vectors produced by pass 5 Test12= 5.63D-14 1.00D-09 XBig12= 6.09D-08 1.86D-05. 44 vectors produced by pass 6 Test12= 5.63D-14 1.00D-09 XBig12= 5.39D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 5.63D-14 1.00D-09 XBig12= 5.03D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1143 with 189 vectors. Isotropic polarizability for W= 0.000000 336.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28785.200S 2026-04-12T10:20:17.000 -19.18462 -19.16805 -19.16731 -19.16715 -19.16597 -19.16532 -19.16525 -19.16500 -19.16427 -19.13513 -10.32405 -10.32270 -10.32158 -10.32056 -10.31024 -10.30450 -10.20428 -10.19944 -10.19614 -10.19452 -10.18943 -10.18938 -10.18903 -10.18898 -10.18790 -10.18727 -10.18724 -10.18719 -10.18410 -10.18323 -10.17982 -10.17974 -3.14855 -3.14138 -1.95154 -1.95013 -1.94962 -1.94376 -1.94374 -1.92621 -1.09901 -1.09240 -1.08747 -1.08559 -1.08444 -1.03308 -1.00540 -1.00094 -0.99828 -0.99769 -0.86525 -0.84151 -0.77823 -0.76768 -0.75030 -0.74744 -0.74721 -0.74530 -0.74457 -0.73589 -0.71855 -0.64443 -0.62992 -0.60940 -0.58740 -0.57606 -0.56801 -0.56174 -0.55636 -0.55516 -0.54040 -0.52483 -0.52197 -0.51743 -0.50392 -0.49265 -0.49149 -0.48681 -0.48327 -0.48107 -0.48002 -0.47789 -0.47153 -0.47019 -0.46798 -0.46616 -0.46528 -0.45894 -0.45250 -0.44738 -0.44526 -0.43129 -0.42496 -0.42053 -0.41434 -0.41309 -0.41206 -0.41121 -0.40688 -0.40571 -0.40420 -0.39454 -0.39203 -0.39100 -0.38109 -0.37659 -0.37413 -0.36891 -0.36659 -0.36451 -0.35784 -0.35648 -0.35119 -0.33876 -0.33531 -0.32939 -0.32821 -0.32591 -0.32573 -0.32020 -0.31873 -0.31660 -0.31146 -0.30722 -0.30490 -0.30269 -0.29741 -0.28007 -0.27934 -0.27215 -0.27069 -0.25447 -0.24593 -0.23186 -0.23148 -0.22824 -0.22583 -0.11173 -0.07129 -0.06153 -0.04667 -0.00779 -0.00614 -0.00100 -0.00000 0.00582 0.01422 0.01952 0.02713 0.03388 0.03524 0.04613 0.05581 0.06142 0.07676 0.09190 0.10619 0.10708 0.11869 0.12650 0.12846 0.13414 0.13533 0.14049 0.14377 0.14783 0.15452 0.15807 0.15881 0.16169 0.16232 0.16393 0.16713 0.16877 0.17126 0.17491 0.17681 0.17798 0.18162 0.18350 0.18691 0.18908 0.19389 0.19996 0.20622 0.21373 0.21616 0.21959 0.22829 0.23007 0.23334 0.23584 0.24149 0.24746 0.25998 0.26054 0.26852 0.27869 0.28406 0.29049 0.29730 0.29964 0.31231 0.31498 0.33179 0.33560 0.33906 0.34252 0.34735 0.35547 0.35667 0.37064 0.37560 0.40117 0.41172 0.42171 0.42419 0.43252 0.44169 0.46237 0.47372 0.49903 0.50459 0.51090 0.52242 0.52443 0.52640 0.53513 0.53966 0.54356 0.54821 0.54939 0.55313 0.55467 0.55757 0.56302 0.56496 0.56608 0.57200 0.57515 0.57813 0.57943 0.58629 0.58765 0.59262 0.60145 0.60574 0.60922 0.61238 0.61665 0.61772 0.62633 0.62723 0.63562 0.64201 0.64906 0.65402 0.65797 0.65916 0.66078 0.66553 0.67182 0.67482 0.68602 0.68806 0.69642 0.70184 0.70916 0.71652 0.72637 0.73314 0.74197 0.74821 0.75037 0.75574 0.77004 0.78434 0.78869 0.80368 0.80900 0.81500 0.81709 0.81898 0.82635 0.82779 0.83574 0.83943 0.84202 0.84755 0.85248 0.85753 0.85951 0.86313 0.86624 0.86892 0.87200 0.88348 0.88508 0.88895 0.89835 0.89998 0.90144 0.90700 0.91142 0.91164 0.91593 0.92128 0.92615 0.93730 0.94035 0.94336 0.94755 0.95451 0.96174 0.96462 0.97171 0.97459 0.98093 0.98795 1.00257 1.00929 1.01523 1.02586 1.04050 1.04789 1.05279 1.05799 1.06172 1.06792 1.07866 1.08233 1.08620 1.09504 1.10021 1.10779 1.11178 1.11675 1.13165 1.14453 1.14776 1.15762 1.16661 1.17522 1.18794 1.19335 1.20012 1.20818 1.22209 1.22487 1.23681 1.25052 1.26348 1.27054 1.27367 1.28003 1.28325 1.29519 1.30612 1.31841 1.32500 1.34129 1.34858 1.35877 1.37228 1.38350 1.38738 1.38955 1.40587 1.40896 1.41447 1.42201 1.42885 1.43057 1.43808 1.44080 1.44785 1.46669 1.47708 1.48147 1.48681 1.49785 1.50916 1.51433 1.51722 1.52478 1.53036 1.54569 1.58464 1.58805 1.61461 1.64198 1.65228 1.65738 1.65894 1.67015 1.67460 1.67676 1.68058 1.69726 1.71614 1.72444 1.73298 1.73553 1.74243 1.74554 1.75494 1.76057 1.76543 1.77402 1.77512 1.77703 1.79913 1.80254 1.80990 1.81163 1.81926 1.82333 1.83493 1.84330 1.84575 1.85105 1.85841 1.86133 1.86594 1.87455 1.88042 1.88896 1.89519 1.90560 1.91025 1.92258 1.92768 1.92915 1.93284 1.93637 1.93993 1.94179 1.95078 1.95387 1.95651 1.96161 1.97019 1.97868 1.98064 1.98997 1.99987 2.00774 2.02161 2.02681 2.04027 2.04559 2.07370 2.08120 2.08936 2.10085 2.10299 2.10927 2.11566 2.11684 2.12783 2.13397 2.14356 2.14604 2.15549 2.16235 2.16364 2.16899 2.18128 2.18564 2.19561 2.19912 2.20000 2.20755 2.21336 2.22648 2.23300 2.23593 2.24267 2.24773 2.25207 2.26056 2.26786 2.29514 2.30520 2.30811 2.31885 2.32801 2.35465 2.37932 2.38404 2.41233 2.41335 2.41737 2.43119 2.43479 2.44976 2.45180 2.45235 2.45460 2.46710 2.46946 2.47999 2.49750 2.53825 2.54968 2.59114 2.62833 2.63987 2.64946 2.65437 2.65461 2.65969 2.66916 2.68622 2.68762 2.71737 2.72323 2.73637 2.75034 2.75888 2.76335 2.77166 2.77239 2.77605 2.77762 2.82170 2.83858 2.92969 2.93455 2.93712 2.94178 2.94516 2.95342 2.96175 2.96355 2.98162 3.00638 3.01205 3.04502 3.05600 3.06669 3.07419 3.07683 3.09897 3.14131 3.41036 6.52002 8.49895 1-A. 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 58 59 60 61 62 C O O Rh Rh O O O O O O O O C C C C C H H H C H H H C H H H C H H H C C C C H H C H H C H H H H H C C C C H C H C H H H C H H 0.506202 -0.460401 -0.386273 0.437486 0.557162 -0.493180 -0.494954 -0.498277 -0.497736 -0.506094 -0.504922 -0.491729 -0.494492 0.674152 0.673793 0.671253 0.671142 -0.533613 0.188049 0.187397 0.193230 -0.541633 0.183941 0.186996 0.198097 -0.540542 0.197186 0.185914 0.187472 -0.534527 0.192160 0.193347 0.187614 0.383835 -0.325773 -0.340197 -0.306689 0.164860 0.203867 -0.305728 0.173573 0.180625 -0.181430 0.142601 0.228336 0.140567 0.218833 0.115101 0.176965 -0.194445 -0.207384 -0.126536 0.123379 -0.158456 0.168275 -0.129732 0.129709 0.143785 0.130553 -0.479553 0.241346 0.195492 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 26 30 34 35 36 37 40 43 49 50 51 52 54 56 60 C O O Rh Rh O O O O O O O O C C C C C C C C C C C C C C C C C C C C C 0.506202 -0.460401 -0.386273 0.437486 0.557162 -0.493180 -0.494954 -0.498277 -0.497736 -0.506094 -0.504922 -0.491729 -0.494492 0.674152 0.673793 0.671253 0.671142 0.035063 0.027401 0.030030 0.038594 0.383835 0.042954 0.014001 0.064248 0.053672 -0.066330 0.176965 -0.071066 -0.039109 0.003173 -0.014670 0.000822 -0.042715 -0.00000 393.899 -7.903 349.582 2.691 -2.868 267.201 604.438 64.597 628.967 12.932 -9.465 407.530 -400.5220 -0.0008 -0.0008 -0.0005 3.8779 4.7300 7.9697 21.6177 24.0311 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -400.5220 21.6131 24.0306 24.9070 27.1215 36.5468 41.2202 48.1725 50.9159 61.6220 62.3148 71.6127 81.5111 88.0446 88.8013 101.7688 105.8589 108.9434 118.4194 131.9131 136.9880 144.2120 153.6122 161.5916 164.9770 182.3722 209.8214 219.9915 228.4501 234.5507 238.5283 242.3474 246.1566 249.2502 280.8253 283.6035 287.8977 297.7388 298.8745 318.2248 318.8874 328.5645 345.2601 347.4803 370.9426 373.6846 377.7393 425.5054 440.5212 479.2393 485.0328 506.4853 551.5157 575.4164 575.6913 587.4800 591.2550 598.7798 601.1952 609.2785 621.5235 626.3570 628.6286 635.7545 671.3363 699.6434 700.1433 707.7535 721.1275 722.2114 729.2936 733.9300 765.1631 778.5534 802.0736 848.7059 870.7291 890.5676 908.1390 927.3582 931.0363 953.0832 953.6376 965.0982 969.1357 978.9207 984.0126 987.2535 1004.1058 1019.2820 1049.5614 1055.5824 1056.1028 1057.7801 1058.1434 1063.2944 1076.6256 1078.4761 1083.4559 1083.8904 1085.6840 1096.4199 1097.0422 1117.1886 1139.6485 1153.7806 1200.9167 1224.4550 1228.4317 1230.6565 1249.4715 1291.4380 1300.9956 1319.3835 1345.0796 1355.2504 1375.9300 1382.2093 1385.6398 1405.3299 1406.2410 1406.4541 1410.8479 1417.1811 1438.8265 1461.0904 1462.0100 1462.5979 1462.8545 1469.8270 1472.4272 1484.2711 1486.0040 1486.6902 1491.2256 1494.5449 1503.8461 1504.7287 1506.2743 1506.9870 1509.0903 1510.0183 1530.0883 1542.7896 1552.2248 1563.3805 1565.8676 1596.7481 1642.4871 1659.5268 1664.9284 1905.8490 2969.7156 2982.5649 3003.4280 3066.8044 3067.5300 3067.8118 3069.2924 3069.3867 3069.8328 3101.1691 3114.9201 3139.1485 3139.7170 3139.9859 3140.0220 3140.5806 3152.7739 3161.2200 3172.9265 3176.8097 3177.5840 3177.7288 3177.7768 3179.8099 3192.5390 3207.9516 3245.8114 3253.9516 4.1820 4.4524 1.1887 3.3578 1.0478 5.6607 6.4519 7.3181 5.1674 3.6921 3.6679 7.4954 3.8416 1.1190 1.2881 3.0624 3.9159 4.5770 6.0680 4.3219 3.6138 4.2109 11.8608 10.3753 3.7260 4.6948 14.4711 6.6171 4.6999 2.5468 6.2272 6.3161 6.6733 5.4398 7.5817 7.6525 3.4948 4.1829 3.6246 6.7964 9.3782 5.4544 7.1346 2.5725 4.3590 9.2042 9.6828 3.0654 3.8200 2.5623 2.7467 3.3406 3.2440 4.8480 4.8638 5.9688 5.2758 5.3455 4.2763 2.9237 3.0320 3.0374 3.0752 6.2040 4.5164 7.1705 7.7672 2.7745 4.1440 2.3798 6.8146 1.9292 1.5754 1.8158 2.8157 2.6827 1.2424 2.6544 1.4684 1.4007 1.3959 6.8233 6.7937 7.0836 7.3168 1.4156 2.0118 2.3504 1.2862 6.2697 2.0065 1.4807 1.4799 1.4817 1.4782 2.1670 1.7315 1.7392 1.7099 1.7194 3.1963 1.7244 1.9320 1.5200 1.8364 1.5098 1.1096 1.8988 1.7453 1.3621 1.4141 1.7325 1.6740 2.2968 1.3534 1.5161 2.1216 1.6835 1.3173 1.4216 1.4365 1.4583 1.3575 1.3147 1.4557 3.7496 3.0454 2.7903 3.3861 3.7370 1.0996 1.2068 1.1347 1.2048 1.2015 1.1456 1.8692 1.3081 1.0970 1.1174 1.1377 1.1626 1.0845 1.1614 1.9280 4.0278 3.9983 5.6295 5.2374 7.5919 5.2591 11.6161 1.0723 1.0723 1.0835 1.0675 1.0396 1.0392 1.0373 1.0484 1.0591 1.0882 1.0880 1.0984 1.0987 1.0967 1.0960 1.0949 1.0576 1.0924 1.0866 1.1062 1.1065 1.1052 1.1052 1.0882 1.0921 1.0971 1.0899 1.1089 0.3953 0.0012 0.0004 0.0012 0.0005 0.0045 0.0065 0.0100 0.0079 0.0083 0.0084 0.0226 0.0150 0.0051 0.0060 0.0187 0.0259 0.0320 0.0501 0.0443 0.0400 0.0516 0.1649 0.1596 0.0597 0.0920 0.3754 0.1887 0.1445 0.0825 0.2087 0.2186 0.2382 0.1991 0.3523 0.3626 0.1707 0.2185 0.1908 0.4055 0.5619 0.3469 0.5011 0.1830 0.3534 0.7573 0.8140 0.3270 0.4368 0.3467 0.3807 0.5049 0.5814 0.9457 0.9497 1.2137 1.0866 1.1292 0.9106 0.6395 0.6901 0.7021 0.7160 1.4774 1.1993 2.0680 2.2433 0.8188 1.2697 0.7313 2.1355 0.6123 0.5434 0.6485 1.0672 1.1385 0.5550 1.2404 0.7135 0.7097 0.7129 3.6518 3.6402 3.8873 4.0489 0.7992 1.1477 1.3497 0.7640 3.8378 1.3023 0.9721 0.9725 0.9768 0.9752 1.4435 1.1825 1.1918 1.1826 1.1901 2.2198 1.2214 1.3700 1.1178 1.4053 1.1842 0.9428 1.6773 1.5517 1.2154 1.3007 1.7024 1.6693 2.3557 1.4426 1.6407 2.3665 1.8950 1.4901 1.6542 1.6737 1.6996 1.5921 1.5558 1.7756 4.7162 3.8352 3.5169 4.2693 4.7567 1.4046 1.5664 1.4762 1.5690 1.5742 1.5077 2.4906 1.7450 1.4665 1.4951 1.5265 1.5619 1.4959 1.6288 2.7369 5.8003 5.7761 8.4566 8.3247 12.3187 8.5892 24.8592 5.5718 5.6201 5.7586 5.9156 5.7635 5.7624 5.7574 5.8197 5.8807 6.1663 6.2196 6.3771 6.3811 6.3710 6.3671 6.3625 6.1935 6.4320 6.4451 6.5778 6.5824 6.5754 6.5755 6.4830 6.5581 6.6520 6.7653 6.9180 191.6571 0.1136 0.0566 0.1511 0.4030 0.4574 0.2039 0.6628 0.9948 1.3943 0.9884 0.8048 1.3706 0.5297 0.7039 1.8145 0.6122 0.7716 5.7612 0.0750 0.1761 1.4873 0.5012 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