Gaussian 16 GINC-GECKO STUDENT NEW-compound opt6-31G** ES64L-G16RevA.03 5-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 79 79 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 472.27219999999966 -1 1 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;10;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/rA:79nO0O0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.082,5.9,-2.043;-.661,1.297,-.3;-2.148,3.354,-2.924;-3.84,3.924,-.908;-3.851,1.1,-1.349;1.264,5.81,.897;-2.966,-2.083,1.445;-2.272,-3.121,3.372;5.019,-7.332,-.042;4.883,-5.228,.009;.444,4.632,-2.339;1.922,4.722,-2.045;-.674,4.412,-1.312;-1.571,3.183,-1.609;2.632,4.478,-.684;-2.706,3.109,-.534;-.763,1.86,-1.632;-3.163,1.674,-.214;-1.94,.803,.21;2.579,5.646,.338;2.353,3.085,-.094;-1.817,.708,1.741;3.572,5.507,1.494;-.661,-.168,2.204;.682,.493,2.434;-.816,-1.448,2.633;-2.047,-2.266,2.521;-3.1,-3.28,.624;-2.347,-3.162,-.707;-.816,-3.03,-.613;-.072,-4.138,.15;-.157,-5.526,-.504;.483,-6.648,.332;1.97,-6.479,.685;2.901,-6.4,-.531;4.335,-6.318,-.106;.134,4.668,-3.408;2.577,4.74,-2.947;-1.316,5.323,-1.318;-.258,4.313,-.292;3.706,4.427,-.982;-2.326,3.516,.433;-1.239,1.12,-2.317;.261,2.013,-2.036;-3.911,1.727,.612;-2.1,-.228,-.174;2.845,6.587,-.2;1.386,3.049,.45;2.348,2.315,-.898;3.154,2.802,.626;-2.769,4.177,-2.831;-2.774,.341,2.178;-1.677,1.738,2.141;-4.389,3.318,-1.544;3.554,6.432,2.115;4.606,5.361,1.108;3.299,4.647,2.146;-3.118,.664,-1.932;.711,6.229,.129;1.204,.081,3.328;1.32,.32,1.539;.581,1.591,2.583;.025,-1.954,3.107;-4.182,-3.39,.385;-2.804,-4.22,1.149;-2.596,-4.051,-1.33;-2.74,-2.274,-1.252;-.408,-2.984,-1.65;-.57,-2.059,-.13;-.44,-4.195,1.199;.999,-3.835,.193;-1.226,-5.802,-.642;.314,-5.492,-1.513;.361,-7.608,-.222;-.086,-6.744,1.286;2.273,-7.36,1.299;2.109,-5.574,1.32;2.764,-7.3,-1.172;2.666,-5.496,-1.137; g16 /usr/local/g16/l1.exe "/home/student/Silvia/pseudomonic_acid_B_-1/geom/Gau-1875138.inp" -scrdir="/home/student/Silvia/pseudomonic_acid_B_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 11 12 17 19 14 51 16 54 18 58 20 59 27 28 27 36 36 12 13 37 15 38 14 39 40 16 17 20 21 41 18 42 43 44 19 45 22 46 23 47 48 49 50 24 52 53 55 56 57 25 26 60 61 62 27 63 29 64 65 30 66 67 31 68 69 32 70 71 33 72 73 34 74 75 35 76 77 36 78 79 1.45 1.4468 1.4497 1.4629 1.4462 1.0352 1.4457 1.0359 1.446 1.0331 1.4383 1.035 1.4268 1.4577 1.2271 1.2248 1.2254 1.5096 1.534 1.1136 1.5543 1.1149 1.5502 1.1145 1.106 1.565 1.5504 1.5529 1.5383 1.1157 1.5396 1.1159 1.1151 1.1114 1.5602 1.1156 1.5389 1.1118 1.5303 1.1161 1.1101 1.1133 1.1136 1.5225 1.1142 1.1138 1.1143 1.1133 1.1132 1.5144 1.3588 1.1142 1.1127 1.1127 1.4822 1.09 1.5338 1.1135 1.1166 1.5396 1.1138 1.1136 1.5373 1.1153 1.112 1.5367 1.1131 1.1139 1.5386 1.1126 1.114 1.5376 1.1151 1.1149 1.5335 1.1158 1.1143 1.4979 1.1134 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 A142 A143 A144 A145 A146 A147 A148 17 14 16 18 20 27 1 1 12 12 13 1 1 11 11 15 11 11 11 14 14 39 3 3 3 13 13 16 12 12 12 20 20 21 4 4 4 14 14 18 2 2 2 14 14 43 5 5 5 16 16 19 2 2 2 18 18 22 6 6 6 15 15 23 15 15 15 48 48 49 19 19 19 24 24 52 20 20 20 55 55 56 22 22 25 24 24 24 60 60 61 24 24 27 7 7 8 7 7 7 29 29 64 28 28 28 30 30 66 29 29 29 31 31 68 30 30 30 32 32 70 31 31 31 33 33 72 32 32 32 34 34 74 33 33 33 35 35 76 34 34 34 36 36 78 9 9 10 2 3 4 5 6 7 11 11 11 11 11 12 12 12 12 12 13 13 13 13 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 19 51 54 58 59 28 13 37 13 37 37 15 38 15 38 38 14 39 40 39 40 40 13 16 17 16 17 17 20 21 41 21 41 41 14 18 42 18 42 42 14 43 44 43 44 44 16 19 45 19 45 45 18 22 46 22 46 46 15 23 47 23 47 47 48 49 50 49 50 50 24 52 53 52 53 53 55 56 57 56 57 57 25 26 26 60 61 62 61 62 62 27 63 63 8 26 26 29 64 65 64 65 65 30 66 67 66 67 67 31 68 69 68 69 69 32 70 71 70 71 71 33 72 73 72 73 73 34 74 75 74 75 75 35 76 77 76 77 77 36 78 79 78 79 79 10 35 35 112.9519 104.576 104.1668 105.8362 104.2571 112.2489 108.025 106.8683 126.279 117.2293 116.3869 113.0669 109.2124 127.4724 114.7459 116.2693 114.0258 107.3975 110.8637 108.2812 108.866 107.1453 108.1392 109.927 107.1783 108.997 112.197 110.3527 116.2699 113.2746 102.2987 114.9917 104.0641 103.6287 111.3774 110.2654 106.6 113.7094 109.3317 105.1247 110.759 109.6786 108.8222 110.6672 111.5982 105.1509 110.3685 111.3868 106.3196 110.1292 107.9763 110.5418 113.709 107.3263 108.5766 111.5612 108.1216 107.3306 111.8857 108.062 108.006 113.9974 107.9849 106.6229 112.0432 110.4966 110.3436 109.1214 107.547 107.1217 113.5002 109.9913 108.0748 110.081 109.1128 105.7659 109.5801 110.651 110.7006 108.4875 108.1159 109.2398 117.9291 123.4614 117.6683 112.0817 108.5705 111.7502 108.6192 107.4562 108.2524 126.2084 119.1164 114.675 119.6197 121.4072 118.9724 112.3619 106.9377 113.7098 107.3607 110.0372 105.9819 116.2205 108.3153 108.228 108.9605 108.2083 106.4901 116.7294 108.0923 108.7457 108.3095 107.86 106.6723 114.3929 110.1593 106.7643 109.6653 108.3798 107.183 113.854 109.2675 109.5425 106.627 109.786 107.544 116.5414 108.2009 108.3861 108.3298 107.8522 107.1662 114.2508 107.5876 109.9217 108.1896 109.531 107.0869 111.0413 109.8873 110.1984 108.9896 108.1822 108.4809 118.8004 120.2741 120.2279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 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 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 19 19 19 17 17 17 51 51 51 54 54 54 58 58 58 59 59 59 28 28 27 27 27 13 13 37 37 1 1 1 12 12 12 37 37 37 1 1 1 11 11 11 38 38 38 11 11 11 39 39 39 40 40 40 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 12 12 12 21 21 21 41 41 41 12 12 12 20 20 20 41 41 41 4 4 4 14 14 14 42 42 42 5 5 5 16 16 16 45 45 45 2 2 2 18 18 18 46 46 46 6 6 6 15 15 15 47 47 47 19 19 52 52 53 53 22 22 22 26 26 26 22 22 25 25 24 24 63 63 7 7 7 64 64 64 65 65 65 28 28 28 66 66 66 67 67 67 29 29 29 68 68 68 69 69 69 30 30 30 70 70 70 71 71 71 31 31 31 72 72 72 73 73 73 32 32 32 74 74 74 75 75 75 33 33 33 76 76 76 77 77 77 34 34 78 78 79 79 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 17 17 17 19 19 19 14 14 14 16 16 16 18 18 18 20 20 20 27 27 28 28 28 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 14 43 44 18 22 46 13 16 17 14 18 42 16 19 45 15 23 47 8 26 29 64 65 15 38 15 38 14 39 40 14 39 40 14 39 40 20 21 41 20 21 41 20 21 41 3 16 17 3 16 17 3 16 17 4 18 42 4 18 42 4 18 42 2 43 44 2 43 44 2 43 44 6 23 47 6 23 47 6 23 47 48 49 50 48 49 50 48 49 50 5 19 45 5 19 45 5 19 45 2 22 46 2 22 46 2 22 46 24 52 53 24 52 53 24 52 53 55 56 57 55 56 57 55 56 57 25 26 25 26 25 26 60 61 62 60 61 62 27 63 27 63 7 8 7 8 30 66 67 30 66 67 30 66 67 31 68 69 31 68 69 31 68 69 32 70 71 32 70 71 32 70 71 33 72 73 33 72 73 33 72 73 34 74 75 34 74 75 34 74 75 35 76 77 35 76 77 35 76 77 36 78 79 36 78 79 36 78 79 9 10 9 10 9 10 68.8357 -53.6041 -168.1333 -36.4175 -160.2972 83.9784 -65.6827 53.2069 173.1601 83.7099 -43.5066 -157.1039 88.1243 -34.5348 -155.0208 -73.3675 160.3333 45.3475 -61.3682 118.3223 -103.7898 138.6574 22.0356 6.3954 171.72 -169.7319 -4.4073 172.4425 52.4707 -64.2749 -123.8511 116.1772 -0.5684 52.3049 -67.6668 175.5876 -12.155 124.33 -124.7967 -79.5015 56.9835 167.8568 115.3656 -108.1495 2.7239 -57.8637 -177.3418 60.1279 61.6099 -57.8681 179.6015 177.7762 58.2982 -64.2322 -32.4092 92.9118 -149.9546 85.9524 -148.7266 -31.593 -150.4147 -25.0938 92.0398 -154.2708 -32.4089 84.3199 87.1689 -150.9692 -34.2403 -34.59 87.2719 -155.9992 71.7776 -165.2272 -46.9499 -63.9674 59.0278 177.3051 -176.5974 -53.6022 64.6752 -82.4403 39.474 157.7559 54.6211 176.5354 -65.1827 167.5069 -70.5788 47.7031 57.4606 -179.1469 -58.3617 -68.4507 54.9418 175.727 171.9966 -64.611 56.1742 98.7544 -139.6939 -21.8974 -24.042 97.5096 -144.6939 -143.2751 -21.7234 96.0731 -56.572 179.6075 64.5917 178.2466 54.4261 -60.5897 59.9753 -63.8452 -178.861 -61.3159 179.0983 57.8416 173.63 54.0441 -67.2126 54.5764 -65.0094 173.7338 90.5846 -100.793 -145.6438 22.9786 -29.995 138.6274 141.0131 -99.002 20.3234 -28.2776 91.7073 -148.9673 10.5621 -169.6201 179.2121 -0.97 30.5164 -149.7912 -149.3084 30.384 63.9525 -173.0544 -57.9794 -178.7463 -55.7531 59.3219 -63.8435 59.1496 174.2246 56.0664 178.3802 -66.1776 -66.5893 55.7244 171.1666 178.0087 -59.6775 55.7647 64.9671 -59.0957 -175.1526 -57.2334 178.7037 62.6469 -172.3285 63.6086 -52.4482 -174.814 -55.7363 61.8395 -50.4878 68.5899 -173.8343 66.2127 -174.7096 -57.1338 -58.1983 179.5067 63.6137 -178.7682 58.9368 -56.9562 65.0157 -57.2794 -173.1724 -60.6806 179.1897 62.9116 61.547 -58.5826 -174.8608 177.2273 57.0977 -59.1805 -176.6353 -55.9772 63.5123 -56.8427 63.8154 -176.6951 59.5624 -179.7795 -60.29 95.2641 -94.4199 -25.9228 144.3932 -143.6897 26.6263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 79 1.00e+00 60 T Berny optimization. local minimum Step number 81 out of a maximum of 453 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00079 0.00184 0.00241 0.00261 0.00279 0.00321 0.00342 0.00353 0.00360 0.00383 0.00387 0.00427 0.00456 0.00490 0.00567 0.00625 0.00673 0.00710 0.00782 0.00853 0.00966 0.01157 0.01454 0.01577 0.01690 0.01815 0.01850 0.02034 0.02386 0.02853 0.03101 0.03176 0.03267 0.03291 0.03349 0.03416 0.03498 0.03538 0.03648 0.03785 0.03834 0.03980 0.04173 0.04311 0.04352 0.04483 0.04571 0.04666 0.04680 0.04727 0.04744 0.04781 0.04807 0.04897 0.04943 0.05056 0.05069 0.05161 0.05255 0.05306 0.05389 0.05447 0.05490 0.05512 0.05558 0.05586 0.05661 0.05682 0.05895 0.05973 0.06416 0.06789 0.06982 0.07164 0.07320 0.07399 0.07484 0.07869 0.08036 0.08459 0.08479 0.08597 0.08652 0.08728 0.08888 0.08913 0.09064 0.09302 0.09980 0.10556 0.11492 0.11679 0.11946 0.12189 0.12405 0.12429 0.12507 0.12575 0.12641 0.12718 0.12798 0.12864 0.13126 0.13948 0.13988 0.14088 0.15381 0.15591 0.15818 0.15857 0.15942 0.15980 0.15991 0.16005 0.16012 0.16022 0.16032 0.16090 0.16151 0.16279 0.16422 0.16726 0.17026 0.17426 0.17960 0.19033 0.19421 0.19958 0.20527 0.21160 0.21296 0.21632 0.21827 0.21973 0.22232 0.22543 0.22629 0.23032 0.23443 0.23986 0.24744 0.25055 0.25117 0.25480 0.25747 0.25994 0.26373 0.27231 0.27577 0.27866 0.28139 0.28558 0.28604 0.28735 0.28743 0.28824 0.28848 0.29103 0.29170 0.29270 0.29312 0.29378 0.29673 0.29979 0.30156 0.30498 0.30808 0.31046 0.31248 0.31771 0.31889 0.31954 0.31996 0.32022 0.32039 0.32050 0.32061 0.32086 0.32095 0.32103 0.32123 0.32150 0.32154 0.32168 0.32177 0.32179 0.32188 0.32216 0.32219 0.32235 0.32244 0.32261 0.32271 0.32292 0.32302 0.32327 0.32332 0.32381 0.32387 0.32435 0.32497 0.32592 0.32647 0.32759 0.32838 0.32867 0.33427 0.34187 0.34816 0.34994 0.35637 0.35800 0.37003 0.37326 0.38073 0.38453 0.39038 0.39929 0.40014 0.41937 0.42244 0.42357 0.43755 0.46422 0.47813 0.52380 0.80633 0.89721 0.92449 0.94867 -3.44758247e-13 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 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 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 A142 A143 A144 A145 A146 A147 A148 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 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 2.73722 2.74892 2.69464 2.69732 2.74283 1.83375 2.68630 1.84022 2.70766 1.84075 2.70446 1.83513 2.55504 2.74752 2.31334 2.38563 2.38535 2.80296 2.86904 2.06160 2.90959 2.06302 2.91108 2.07415 2.06301 2.92203 2.92619 2.93136 2.90497 2.07510 2.92929 2.06939 2.07716 2.05945 2.93014 2.06795 2.90119 2.07884 2.88071 2.07963 2.06510 2.06840 2.06595 2.86272 2.06072 2.07174 2.06674 2.06787 2.06709 2.84687 2.55328 2.06421 2.06895 2.07383 2.78773 2.05275 2.87922 2.06750 2.05958 2.90716 2.07281 2.07093 2.90893 2.07502 2.07373 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-1.18328 2.91357 0.87342 0.04496 -3.09849 -2.20491 1.99282 -0.04719 0.04271 2.74620 -2.70255 0.00095 2.87344 0.81388 -1.21513 -2.17419 2.04943 0.02042 0.57872 -1.48084 2.77333 -0.10040 2.19374 -2.07287 -1.36254 0.93159 2.94817 2.21377 -1.77528 0.24130 -0.99936 -3.07889 1.06767 1.06931 -1.01022 3.13633 3.07665 0.99713 -1.13951 -1.10056 1.02050 3.10765 0.99175 3.11280 -1.08323 -3.11131 -0.99025 1.09690 -1.82900 0.31984 2.39990 2.35892 -1.77543 0.30463 0.19956 2.34840 -1.85473 1.06395 -3.09157 -1.01786 -1.21860 0.90907 2.98279 3.03401 -1.12151 0.95220 -1.33177 0.78359 2.85400 0.94297 3.05833 -1.15443 2.95565 -1.21217 0.85825 0.70035 2.86897 -1.29095 -1.43759 0.73103 2.85430 2.76302 -1.35154 0.77173 2.45245 -1.72625 0.37235 0.30528 2.40976 -1.77483 -1.79533 0.30915 2.40775 -1.08661 3.05137 1.02396 3.08150 0.93630 -1.09112 0.99079 -1.15441 3.10136 -1.07582 3.11589 1.00654 3.03038 0.93890 -1.17045 0.97338 -1.11809 3.05574 1.59460 -1.54710 -2.58031 0.56118 -0.50393 2.63756 -3.09850 -0.97232 1.07009 0.04319 2.16937 -2.07141 -0.03249 -3.13661 3.10900 0.00488 0.11234 -3.03106 -3.06463 0.07515 1.13504 -2.99778 -1.00113 -3.11167 -0.96131 1.03534 -0.98013 1.17024 -3.11630 1.06209 -3.08095 -1.08480 -1.05546 1.08468 3.08083 -3.09267 -0.95253 1.04362 1.08423 -1.07372 -3.07358 -1.04742 3.07782 1.07796 -3.05312 1.07212 -0.92775 3.09560 -1.06928 0.94477 -1.02577 1.09254 3.10659 0.98675 3.10507 -1.16407 -1.13442 3.01368 1.01481 3.01775 0.88266 -1.11621 1.01083 -1.12426 -3.12313 -1.09074 3.08102 1.07163 1.04325 -1.06818 -3.07757 3.04765 0.93622 -1.07317 -2.97672 -0.87849 1.15167 -0.84938 1.24884 -3.00418 1.13868 -3.04628 -1.01612 0.47184 -2.70181 -1.64495 1.46458 2.65959 -0.51406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000115 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.225269e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 11 12 17 19 14 51 16 54 18 58 20 59 27 28 27 36 36 12 13 37 15 38 14 39 40 16 17 20 21 41 18 42 43 44 19 45 22 46 23 47 48 49 50 24 52 53 55 56 57 25 26 60 61 62 27 63 29 64 65 30 66 67 31 68 69 32 70 71 33 72 73 34 74 75 35 76 77 36 78 79 1.4485 1.4547 1.4259 1.4274 1.4514 0.9704 1.4215 0.9738 1.4328 0.9741 1.4311 0.9711 1.3521 1.4539 1.2242 1.2624 1.2623 1.4833 1.5182 1.091 1.5397 1.0917 1.5405 1.0976 1.0917 1.5463 1.5485 1.5512 1.5372 1.0981 1.5501 1.0951 1.0992 1.0898 1.5506 1.0943 1.5352 1.1001 1.5244 1.1005 1.0928 1.0946 1.0933 1.5149 1.0905 1.0963 1.0937 1.0943 1.0939 1.5065 1.3511 1.0923 1.0948 1.0974 1.4752 1.0863 1.5236 1.0941 1.0899 1.5384 1.0969 1.0959 1.5393 1.0981 1.0974 1.5355 1.0984 1.097 1.5401 1.0977 1.0986 1.5384 1.0994 1.0997 1.5308 1.0954 1.0987 1.5581 1.1023 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 17 14 16 18 20 27 1 1 12 12 13 1 1 11 11 15 11 11 11 14 14 39 3 3 3 13 13 16 12 12 12 20 20 21 4 4 4 14 14 18 2 2 2 14 14 43 5 5 5 16 16 19 2 2 2 18 18 22 6 6 6 15 15 23 15 15 15 48 48 49 19 19 19 24 24 52 20 20 20 55 55 56 22 22 25 24 24 24 60 60 61 24 24 27 7 7 8 7 7 7 29 29 64 28 28 28 30 30 66 29 29 29 31 31 68 30 30 30 32 32 70 31 31 31 33 33 72 32 32 32 34 34 74 33 33 33 35 35 76 34 34 34 36 36 78 9 9 10 2 3 4 5 6 7 11 11 11 11 11 12 12 12 12 12 13 13 13 13 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 19 51 54 58 59 28 13 37 13 37 37 15 38 15 38 38 14 39 40 39 40 40 13 16 17 16 17 17 20 21 41 21 41 41 14 18 42 18 42 42 14 43 44 43 44 44 16 19 45 19 45 45 18 22 46 22 46 46 15 23 47 23 47 47 48 49 50 49 50 50 24 52 53 52 53 53 55 56 57 56 57 57 25 26 26 60 61 62 61 62 62 27 63 63 8 26 26 29 64 65 64 65 65 30 66 67 66 67 67 31 68 69 68 69 69 32 70 71 70 71 71 33 72 73 72 73 73 34 74 75 74 75 75 35 76 77 76 77 77 36 78 79 78 79 79 10 35 35 112.5576 106.5582 105.0146 105.2234 104.3391 118.6055 116.4176 111.9983 128.5939 115.1676 112.7849 118.8643 111.3245 129.9721 113.4131 112.4312 113.6874 107.6437 111.7355 106.7373 110.3722 106.22 109.3104 108.0858 106.5072 111.0229 113.0313 108.6747 112.2488 113.1626 104.5552 114.4752 104.7787 106.5491 110.9658 109.3172 108.28 110.6429 108.5709 109.007 113.2028 110.5907 105.0678 108.45 110.7509 108.6839 109.7079 111.8617 104.9934 111.1659 108.3355 110.5462 109.5574 108.5052 109.3879 112.1943 108.1929 108.9698 112.4398 107.3027 108.9592 113.3283 106.5119 108.1667 112.1514 110.6741 110.7424 108.4086 107.5655 107.1064 113.7547 107.0949 107.75 110.9112 108.9777 108.1651 109.738 111.0842 111.0879 108.385 107.9634 108.4861 114.9851 125.9287 119.0862 112.3767 109.6215 110.1304 109.3546 108.5534 106.6323 131.0036 118.0844 110.8833 123.4537 114.9798 121.5664 109.636 106.11 108.6548 110.6194 112.75 108.835 115.161 106.9821 108.2706 110.4815 109.0968 106.4752 116.3023 107.9363 108.6238 108.8642 108.7399 105.8836 114.5843 109.8442 107.5882 109.4284 109.3145 105.691 114.3068 109.4196 109.1131 108.0939 109.7035 105.8618 116.1879 108.3414 108.4953 108.4614 108.9811 105.8937 115.0222 109.2094 109.9178 107.532 109.3297 105.3638 114.9811 109.0203 111.6007 107.0786 108.0121 105.6498 126.9717 117.1629 115.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 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 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 19 19 19 17 17 17 51 51 51 54 54 54 58 58 58 59 59 59 28 28 27 27 27 13 13 37 37 1 1 1 12 12 12 37 37 37 1 1 1 11 11 11 38 38 38 11 11 11 39 39 39 40 40 40 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 12 12 12 21 21 21 41 41 41 12 12 12 20 20 20 41 41 41 4 4 4 14 14 14 42 42 42 5 5 5 16 16 16 45 45 45 2 2 2 18 18 18 46 46 46 6 6 6 15 15 15 47 47 47 19 19 52 52 53 53 22 22 22 26 26 26 22 22 25 25 24 24 63 63 7 7 7 64 64 64 65 65 65 28 28 28 66 66 66 67 67 67 29 29 29 68 68 68 69 69 69 30 30 30 70 70 70 71 71 71 31 31 31 72 72 72 73 73 73 32 32 32 74 74 74 75 75 75 33 33 33 76 76 76 77 77 77 34 34 78 78 79 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 17 17 17 19 19 19 14 14 14 16 16 16 18 18 18 20 20 20 27 27 28 28 28 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 14 43 44 18 22 46 13 16 17 14 18 42 16 19 45 15 23 47 8 26 29 64 65 15 38 15 38 14 39 40 14 39 40 14 39 40 20 21 41 20 21 41 20 21 41 3 16 17 3 16 17 3 16 17 4 18 42 4 18 42 4 18 42 2 43 44 2 43 44 2 43 44 6 23 47 6 23 47 6 23 47 48 49 50 48 49 50 48 49 50 5 19 45 5 19 45 5 19 45 2 22 46 2 22 46 2 22 46 24 52 53 24 52 53 24 52 53 55 56 57 55 56 57 55 56 57 25 26 25 26 25 26 60 61 62 60 61 62 27 63 27 63 7 8 7 8 30 66 67 30 66 67 30 66 67 31 68 69 31 68 69 31 68 69 32 70 71 32 70 71 32 70 71 33 72 73 33 72 73 33 72 73 34 74 75 34 74 75 34 74 75 35 76 77 35 76 77 35 76 77 36 78 79 36 78 79 36 78 79 9 10 9 10 9 51.8222 -70.1069 172.7938 -67.6467 169.5584 50.7954 -51.7778 69.1739 -174.2044 99.8314 -22.4703 -141.1064 63.4667 -60.3802 179.6898 -67.7972 166.935 50.0431 2.5757 -177.5305 -126.3323 114.1801 -2.7036 2.447 157.3457 -154.8446 0.0542 164.6361 46.6319 -69.6218 -124.5722 117.4236 1.1699 33.1582 -84.846 158.9002 -5.7523 125.6918 -118.7666 -78.068 53.3762 168.9178 126.8396 -101.7162 13.8254 -57.2591 -176.4073 61.1727 61.2667 -57.8816 179.6984 176.2792 57.131 -65.289 -63.0575 58.4702 178.0553 56.8228 178.3505 -62.0644 -178.2648 -56.7371 62.8479 -104.7938 18.3254 137.5042 135.156 -101.7247 17.4541 11.4342 134.5534 -106.2678 60.9596 -177.134 -58.3188 -69.8205 52.0859 170.9011 173.8357 -64.2579 54.5573 -76.305 44.8962 163.5224 54.0283 175.2296 -66.1443 169.3465 -69.4523 49.1739 40.1268 164.3796 -73.9658 -82.3681 41.8846 163.5392 158.3096 -77.4377 44.2169 140.5154 -98.9068 21.3341 17.4914 138.0692 -101.6899 -102.8648 17.7131 137.954 -62.2582 174.8308 58.6685 176.5571 53.6461 -62.5162 56.7683 -66.1427 177.695 -61.64 178.5273 57.6705 173.6278 53.7952 -67.0617 55.7708 -64.0619 175.0813 91.3638 -88.642 -147.8411 32.1531 -28.8733 151.1209 -177.5309 -55.7098 61.3115 2.4745 124.2956 -118.6831 -1.8614 -179.7146 178.1326 0.2794 6.4369 -173.6671 -175.5901 4.3058 65.0329 -171.7603 -57.3608 -178.2858 -55.079 59.3205 -56.1573 67.0495 -178.551 60.8532 -176.5254 -62.1544 -60.4737 62.1477 176.5187 -177.1972 -54.5758 59.7951 62.1219 -61.5192 -176.103 -60.0126 176.3462 61.7625 -174.9309 61.4279 -53.1559 177.3647 -61.2649 54.1316 -58.7721 62.5983 177.9948 56.5369 177.9073 -66.6961 -64.9972 172.6713 58.1445 172.9045 50.5729 -63.9539 57.9165 -64.4151 -178.9419 -62.4945 176.5297 61.4 59.7739 -61.202 -176.3316 174.6174 53.6416 -61.488 -170.5536 -50.3341 65.9855 -48.6663 71.5532 -172.1272 65.2416 -174.5389 -58.2193 27.0358 -154.8012 -94.2473 83.9157 152.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.27219999999966 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2.93929 2.94656 2.95272 2.96316 2.96798 2.97304 2.98869 2.99090 2.99577 2.99971 3.02638 3.03521 3.04787 3.06065 3.06158 3.06549 3.09116 3.10468 3.11912 3.13238 3.16517 3.20429 3.21021 3.22528 3.23270 3.25965 3.29016 3.29925 3.30340 3.31938 3.33190 3.33686 3.34036 3.35205 3.35811 3.36012 3.36586 3.37583 3.39029 3.39111 3.39885 3.40923 3.43356 3.43750 3.44514 3.45486 3.45845 3.46206 3.46644 3.47232 3.48642 3.49327 3.49825 3.50172 3.51217 3.52186 3.52949 3.53456 3.54666 3.56753 3.56838 3.57332 3.57677 3.59039 3.60356 3.92307 3.93068 3.97842 3.99782 4.01481 4.02312 4.06888 4.13717 4.21518 4.23448 4.26010 4.26680 4.29094 4.32112 4.36062 4.37773 4.41445 4.46283 4.47732 4.49195 4.52595 4.52825 4.58189 4.60564 4.62704 4.63457 4.65431 4.68525 4.69913 4.71576 4.73091 4.74689 4.75721 4.77859 4.86104 4.93638 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 O O 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 C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.522808 -0.526762 -0.587973 -0.583487 -0.579561 -0.587002 -0.491516 -0.540925 -0.666640 -0.683196 0.129765 0.101673 -0.237958 0.198472 -0.086335 0.162181 0.070020 0.111735 0.191180 0.168268 -0.335816 -0.264025 -0.327750 0.144071 -0.377657 -0.182113 0.615053 0.026711 -0.204143 -0.190894 -0.183366 -0.171655 -0.185754 -0.157541 -0.244964 0.481775 0.119489 0.120441 0.129507 0.128318 0.106976 0.111903 0.117748 0.120576 0.124738 0.109981 0.087780 0.120354 0.116324 0.115245 0.330777 0.141082 0.117955 0.324027 0.109975 0.111367 0.114310 0.327776 0.328088 0.119483 0.143940 0.132136 0.102855 0.119695 0.134865 0.107644 0.107573 0.094068 0.098154 0.093822 0.093990 0.086418 0.089117 0.078289 0.077429 0.078751 0.075315 0.079261 0.071391 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.2662 37.1601 15.2670 43.3422 -276.9028 -513.4175 -286.5244 152.1582 57.6688 -86.0970 82.0454 -154.4693 72.4239 152.1582 57.6688 -86.0970 -264.8902 2115.4655 297.5221 -952.3356 590.2884 253.3041 -246.7605 503.4431 865.2588 -451.5898 -5935.0331 -45579.3364 -7646.0519 2164.3173 2244.2309 8474.4177 -5498.1579 2468.2917 -1364.6173 -9351.0349 -2700.9560 -9332.7173 -1674.8645 3617.9737 1416.1088 0 -1769.0571296 1.423E-9 5.766E-7 60.9987788,-114.8441503,53.8453716,113.1258781,42.8753248,-64.0110078 C01 [X(C26H43O10)] -6.3605166 14.3135904 5.8106467 0.000000133 0.000000298 0.000000546 0.000000395 -0.000000214 0.000000365 -0.000000015 0.000000292 0.000000247 0.000000139 0.000000529 0.000000776 -0.000000007 0.000000348 0.000000361 0.000000494 0.000000252 0.000001005 -0.000000009 -0.000000155 -0.000000150 0.000000016 -0.000000520 -0.000000492 -0.000001107 -0.000000061 -0.000001680 -0.000001197 0.000000278 -0.000001443 0.000000136 0.000000199 0.000000399 0.000000277 0.000000031 0.000000415 0.000000215 0.000000239 0.000000580 0.000000184 0.000000192 0.000000465 0.000000499 -0.000000097 0.000000639 0.000000241 0.000000273 0.000000634 0.000000267 -0.000000144 0.000000372 0.000000195 0.000000157 0.000000467 0.000000307 -0.000000047 0.000000307 0.000000533 0.000000070 0.000000884 0.000000641 -0.000000299 0.000000665 0.000000392 -0.000000249 0.000000317 0.000000772 -0.000000052 0.000001090 0.000000413 -0.000000505 0.000000117 0.000000612 -0.000000735 0.000000183 0.000000291 -0.000000549 -0.000000141 0.000000070 -0.000000374 -0.000000292 -0.000000193 0.000000027 -0.000000269 -0.000000345 0.000000252 -0.000000271 -0.000000396 0.000000146 -0.000000443 -0.000000502 0.000000021 -0.000000737 -0.000000708 0.000000200 -0.000000875 -0.000000816 0.000000061 -0.000001171 -0.000000898 -0.000000011 -0.000001334 -0.000001060 0.000000241 -0.000001258 -0.000001140 0.000000244 -0.000001667 0.000000019 0.000000184 0.000000219 0.000000212 -0.000000049 0.000000253 0.000000139 0.000000466 0.000000687 0.000000384 0.000000171 0.000000760 0.000000528 -0.000000231 0.000000549 0.000000424 0.000000165 0.000000797 0.000000196 -0.000000167 0.000000098 0.000000425 -0.000000230 0.000000396 0.000000287 0.000000208 0.000000645 0.000000114 -0.000000088 0.000000101 0.000000449 0.000000171 0.000000857 0.000000648 -0.000000199 0.000000769 0.000000592 -0.000000414 0.000000465 0.000000795 -0.000000441 0.000000750 -0.000000101 0.000000468 0.000000325 0.000000264 -0.000000132 0.000000279 0.000000517 -0.000000271 0.000000493 0.000000051 0.000000605 0.000000683 0.000000791 0.000000074 0.000001265 0.000000814 -0.000000215 0.000001005 0.000000870 -0.000000150 0.000001152 -0.000000100 0.000000385 0.000000265 0.000000360 0.000000395 0.000000923 0.000000649 -0.000000908 0.000000044 0.000000643 -0.000000678 0.000000271 0.000000749 -0.000000746 0.000000359 0.000000346 -0.000000771 -0.000000264 -0.000000176 0.000000113 -0.000000149 -0.000000255 -0.000000076 -0.000000464 -0.000000487 0.000000385 -0.000000331 -0.000000279 0.000000346 -0.000000076 -0.000000498 0.000000323 -0.000000417 -0.000000255 0.000000018 -0.000000366 -0.000000401 -0.000000156 -0.000000764 -0.000000521 -0.000000044 -0.000000825 -0.000000696 0.000000251 -0.000000784 -0.000000811 0.000000370 -0.000000837 -0.000000961 0.000000196 -0.000001245 -0.000000723 -0.000000112 -0.000001198 -0.000000952 -0.000000103 -0.000001530 -0.000000751 -0.000000135 -0.000001258 -0.000001166 0.000000367 -0.000001375 -0.000000961 0.000000317 -0.000001135 472.27219999999966 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Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.27219999999966 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;10;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/rA:79nO0O0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7433,4.4141,-3.1013;-.4811,1.9329,1.7315;-.4665,1.2447,-1.5051;-2.8703,2.8239,-1.3997;-2.9185,.3569,-.3843;.5901,6.7384,-2.0386;-2.0255,-2.3068,2.2575;-.8078,-3.6729,3.6001;3.8868,-8.1033,-2.4348;3.3892,-6.8177,-4.2247;1.3449,3.5008,-2.05;2.5046,4.4062,-1.8618;-.0709,3.6533,-1.5234;-.5573,2.4473,-.6976;2.6199,5.7107,-1.0521;-2.032,2.6272,-.2686;.2995,2.1938,.5671;-2.5247,1.3909,.5261;-1.4447,.9004,1.5247;1.9882,6.919,-1.7918;2.1739,5.5556,.4109;-2.0445,.5143,2.8841;2.1499,8.2369,-1.0431;-1.0317,-.0481,3.8604;-.3812,.9705,4.7597;-.6821,-1.3478,3.9793;-1.168,-2.5492,3.2743;-2.5959,-3.4376,1.5434;-2.3429,-3.28,.0492;-.8643,-3.3302,-.3727;-.109,-4.634,-.0578;-.6662,-5.8806,-.76;.1324,-7.1698,-.4912;1.5734,-7.2003,-1.0288;1.6991,-7.0944,-2.5508;3.1287,-7.3553,-3.1127;1.5975,2.4669,-2.2894;3.4681,3.9095,-1.9909;-.7409,3.7346,-2.389;-.1935,4.5774,-.9551;3.6961,5.9274,-1.0297;-2.1037,3.5137,.3703;.9814,1.3562,.3631;.8922,3.0742,.8147;-3.4417,1.6656,1.0563;-.949,.0201,1.0895;2.5131,7.0051,-2.7553;1.086,5.5223,.5087;2.5883,4.6409,.8463;2.5342,6.3917,1.0162;-.9252,1.4359,-2.3386;-2.84,-.206,2.6906;-2.4962,1.4141,3.3179;-3.2768,1.9549,-1.5666;1.7876,9.0613,-1.6638;3.1999,8.4246,-.7987;1.5726,8.2351,-.114;-2.1053,.1132,-.8619;.5517,6.0169,-2.6875;.3711,.5262,5.4153;.0838,1.7537,4.1522;-1.1389,1.4637,5.3818;.0582,-1.6117,4.729;-3.6689,-3.4212,1.7563;-2.1708,-4.3559,1.9483;-2.9135,-4.0681,-.4572;-2.7758,-2.3264,-.2738;-.8146,-3.1433,-1.4536;-.336,-2.4933,.1014;-.0927,-4.8026,1.0275;.938,-4.4897,-.3514;-1.7023,-6.0481,-.4385;-.7139,-5.6932,-1.8414;-.4194,-8.0155,-.9259;.1515,-7.3485,.5937;2.0526,-8.1365,-.7225;2.1653,-6.4029,-.5587;1.0276,-7.8326,-3.0189;1.3645,-6.1168,-2.9162; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 11 12 17 19 14 51 16 54 18 58 20 59 27 28 27 36 36 12 13 37 15 38 14 39 40 16 17 20 21 41 18 42 43 44 19 45 22 46 23 47 48 49 50 24 52 53 55 56 57 25 26 60 61 62 27 63 29 64 65 30 66 67 31 68 69 32 70 71 33 72 73 34 74 75 35 76 77 36 78 79 1.4485 1.4547 1.4259 1.4274 1.4514 0.9704 1.4215 0.9738 1.4328 0.9741 1.4311 0.9711 1.3521 1.4539 1.2242 1.2624 1.2623 1.4833 1.5182 1.091 1.5397 1.0917 1.5405 1.0976 1.0917 1.5463 1.5485 1.5512 1.5372 1.0981 1.5501 1.0951 1.0992 1.0898 1.5506 1.0943 1.5352 1.1001 1.5244 1.1005 1.0928 1.0946 1.0933 1.5149 1.0905 1.0963 1.0937 1.0943 1.0939 1.5065 1.3511 1.0923 1.0948 1.0974 1.4752 1.0863 1.5236 1.0941 1.0899 1.5384 1.0969 1.0959 1.5393 1.0981 1.0974 1.5355 1.0984 1.097 1.5401 1.0977 1.0986 1.5384 1.0994 1.0997 1.5308 1.0954 1.0987 1.5581 1.1023 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 17 14 16 18 20 27 1 1 12 12 13 1 1 11 11 15 11 11 11 14 14 39 3 3 3 13 13 16 12 12 12 20 20 21 4 4 4 14 14 18 2 2 2 14 14 43 5 5 5 16 16 19 2 2 2 18 18 22 6 6 6 15 15 23 15 15 15 48 48 49 19 19 19 24 24 52 20 20 20 55 55 56 22 22 25 24 24 24 60 60 61 24 24 27 7 7 8 7 7 7 29 29 64 28 28 28 30 30 66 29 29 29 31 31 68 30 30 30 32 32 70 31 31 31 33 33 72 32 32 32 34 34 74 33 33 33 35 35 76 34 34 34 36 36 78 9 9 10 2 3 4 5 6 7 11 11 11 11 11 12 12 12 12 12 13 13 13 13 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 19 51 54 58 59 28 13 37 13 37 37 15 38 15 38 38 14 39 40 39 40 40 13 16 17 16 17 17 20 21 41 21 41 41 14 18 42 18 42 42 14 43 44 43 44 44 16 19 45 19 45 45 18 22 46 22 46 46 15 23 47 23 47 47 48 49 50 49 50 50 24 52 53 52 53 53 55 56 57 56 57 57 25 26 26 60 61 62 61 62 62 27 63 63 8 26 26 29 64 65 64 65 65 30 66 67 66 67 67 31 68 69 68 69 69 32 70 71 70 71 71 33 72 73 72 73 73 34 74 75 74 75 75 35 76 77 76 77 77 36 78 79 78 79 79 10 35 35 112.5576 106.5582 105.0146 105.2234 104.3391 118.6055 116.4176 111.9983 128.5939 115.1676 112.7849 118.8643 111.3245 129.9721 113.4131 112.4312 113.6874 107.6437 111.7355 106.7373 110.3722 106.22 109.3104 108.0858 106.5072 111.0229 113.0313 108.6747 112.2488 113.1626 104.5552 114.4752 104.7787 106.5491 110.9658 109.3172 108.28 110.6429 108.5709 109.007 113.2028 110.5907 105.0678 108.45 110.7509 108.6839 109.7079 111.8617 104.9934 111.1659 108.3355 110.5462 109.5574 108.5052 109.3879 112.1943 108.1929 108.9698 112.4398 107.3027 108.9592 113.3283 106.5119 108.1667 112.1514 110.6741 110.7424 108.4086 107.5655 107.1064 113.7547 107.0949 107.75 110.9112 108.9777 108.1651 109.738 111.0842 111.0879 108.385 107.9634 108.4861 114.9851 125.9287 119.0862 112.3767 109.6215 110.1304 109.3546 108.5534 106.6323 131.0036 118.0844 110.8833 123.4537 114.9798 121.5664 109.636 106.11 108.6548 110.6194 112.75 108.835 115.161 106.9821 108.2706 110.4815 109.0968 106.4752 116.3023 107.9363 108.6238 108.8642 108.7399 105.8836 114.5843 109.8442 107.5882 109.4284 109.3145 105.691 114.3068 109.4196 109.1131 108.0939 109.7035 105.8618 116.1879 108.3414 108.4953 108.4614 108.9811 105.8937 115.0222 109.2094 109.9178 107.532 109.3297 105.3638 114.9811 109.0203 111.6007 107.0786 108.0121 105.6498 126.9717 117.1629 115.8358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 19 19 19 17 17 17 51 51 51 54 54 54 58 58 58 59 59 59 28 28 27 27 27 13 13 37 37 1 1 1 12 12 12 37 37 37 1 1 1 11 11 11 38 38 38 11 11 11 39 39 39 40 40 40 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 12 12 12 21 21 21 41 41 41 12 12 12 20 20 20 41 41 41 4 4 4 14 14 14 42 42 42 5 5 5 16 16 16 45 45 45 2 2 2 18 18 18 46 46 46 6 6 6 15 15 15 47 47 47 19 19 52 52 53 53 22 22 22 26 26 26 22 22 25 25 24 24 63 63 7 7 7 64 64 64 65 65 65 28 28 28 66 66 66 67 67 67 29 29 29 68 68 68 69 69 69 30 30 30 70 70 70 71 71 71 31 31 31 72 72 72 73 73 73 32 32 32 74 74 74 75 75 75 33 33 33 76 76 76 77 77 77 34 34 78 78 79 79 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 17 17 17 19 19 19 14 14 14 16 16 16 18 18 18 20 20 20 27 27 28 28 28 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 14 43 44 18 22 46 13 16 17 14 18 42 16 19 45 15 23 47 8 26 29 64 65 15 38 15 38 14 39 40 14 39 40 14 39 40 20 21 41 20 21 41 20 21 41 3 16 17 3 16 17 3 16 17 4 18 42 4 18 42 4 18 42 2 43 44 2 43 44 2 43 44 6 23 47 6 23 47 6 23 47 48 49 50 48 49 50 48 49 50 5 19 45 5 19 45 5 19 45 2 22 46 2 22 46 2 22 46 24 52 53 24 52 53 24 52 53 55 56 57 55 56 57 55 56 57 25 26 25 26 25 26 60 61 62 60 61 62 27 63 27 63 7 8 7 8 30 66 67 30 66 67 30 66 67 31 68 69 31 68 69 31 68 69 32 70 71 32 70 71 32 70 71 33 72 73 33 72 73 33 72 73 34 74 75 34 74 75 34 74 75 35 76 77 35 76 77 35 76 77 36 78 79 36 78 79 36 78 79 9 10 9 10 9 10 51.8222 -70.1069 172.7938 -67.6467 169.5584 50.7954 -51.7778 69.1739 -174.2044 99.8314 -22.4703 -141.1064 63.4667 -60.3802 179.6898 -67.7972 166.935 50.0431 2.5757 -177.5305 -126.3323 114.1801 -2.7036 2.447 157.3457 -154.8446 0.0542 164.6361 46.6319 -69.6218 -124.5722 117.4236 1.1699 33.1582 -84.846 158.9002 -5.7523 125.6918 -118.7666 -78.068 53.3762 168.9178 126.8396 -101.7162 13.8254 -57.2591 -176.4073 61.1727 61.2667 -57.8816 179.6984 176.2792 57.131 -65.289 -63.0575 58.4702 178.0553 56.8228 178.3505 -62.0644 -178.2648 -56.7371 62.8479 -104.7938 18.3254 137.5042 135.156 -101.7247 17.4541 11.4342 134.5534 -106.2678 60.9596 -177.134 -58.3188 -69.8205 52.0859 170.9011 173.8357 -64.2579 54.5573 -76.305 44.8962 163.5224 54.0283 175.2296 -66.1443 169.3465 -69.4523 49.1739 40.1268 164.3796 -73.9658 -82.3681 41.8846 163.5392 158.3096 -77.4377 44.2169 140.5154 -98.9068 21.3341 17.4914 138.0692 -101.6899 -102.8648 17.7131 137.954 -62.2582 174.8308 58.6685 176.5571 53.6461 -62.5162 56.7683 -66.1427 177.695 -61.64 178.5273 57.6705 173.6278 53.7952 -67.0617 55.7708 -64.0619 175.0813 91.3638 -88.642 -147.8411 32.1531 -28.8733 151.1209 -177.5309 -55.7098 61.3115 2.4745 124.2956 -118.6831 -1.8614 -179.7146 178.1326 0.2794 6.4369 -173.6671 -175.5901 4.3058 65.0329 -171.7603 -57.3608 -178.2858 -55.079 59.3205 -56.1573 67.0495 -178.551 60.8532 -176.5254 -62.1544 -60.4737 62.1477 176.5187 -177.1972 -54.5758 59.7951 62.1219 -61.5192 -176.103 -60.0126 176.3462 61.7625 -174.9309 61.4279 -53.1559 177.3647 -61.2649 54.1316 -58.7721 62.5983 177.9948 56.5369 177.9073 -66.6961 -64.9972 172.6713 58.1445 172.9045 50.5729 -63.9539 57.9165 -64.4151 -178.9419 -62.4945 176.5297 61.4 59.7739 -61.202 -176.3316 174.6174 53.6416 -61.488 -170.5536 -50.3341 65.9855 -48.6663 71.5532 -172.1272 65.2416 -174.5389 -58.2193 27.0358 -154.8012 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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 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00078 0.00159 0.00193 0.00237 0.00243 0.00251 0.00288 0.00295 0.00303 0.00361 0.00367 0.00374 0.00430 0.00452 0.00498 0.00538 0.00558 0.00614 0.00673 0.00707 0.00800 0.00988 0.01397 0.01738 0.01799 0.01811 0.02093 0.02151 0.02647 0.03101 0.03179 0.03226 0.03278 0.03319 0.03394 0.03455 0.03494 0.03639 0.03708 0.03791 0.03817 0.03836 0.03866 0.03911 0.03926 0.03955 0.04111 0.04120 0.04175 0.04197 0.04276 0.04313 0.04345 0.04431 0.04536 0.04571 0.04600 0.04642 0.04666 0.04750 0.04895 0.05065 0.05081 0.05200 0.05355 0.05373 0.05719 0.05966 0.06067 0.06095 0.06159 0.06344 0.06535 0.06643 0.06820 0.06911 0.06931 0.07051 0.07105 0.07132 0.07252 0.07311 0.07399 0.07510 0.07637 0.07755 0.07949 0.08022 0.08526 0.09295 0.09624 0.09934 0.10059 0.10228 0.10292 0.10504 0.10867 0.11472 0.11562 0.11778 0.12035 0.12076 0.12211 0.12213 0.12269 0.12407 0.12423 0.12532 0.12942 0.13282 0.13307 0.13504 0.13660 0.14008 0.14194 0.14549 0.14815 0.15115 0.15407 0.16393 0.16534 0.16738 0.16808 0.17554 0.17642 0.17887 0.18555 0.18630 0.18918 0.19365 0.19590 0.19993 0.20158 0.20207 0.20550 0.20915 0.21426 0.21781 0.22005 0.22108 0.22280 0.22436 0.22664 0.23363 0.23387 0.23811 0.24291 0.24389 0.24477 0.25356 0.26440 0.26551 0.26679 0.26841 0.27068 0.27199 0.27640 0.27776 0.28132 0.28741 0.28873 0.29101 0.29317 0.29832 0.29998 0.30118 0.30834 0.30892 0.31206 0.31228 0.31757 0.31883 0.32143 0.32278 0.32505 0.32552 0.32561 0.32646 0.32687 0.32741 0.32935 0.32972 0.33093 0.33142 0.33183 0.33241 0.33343 0.33349 0.33411 0.33465 0.33533 0.33653 0.33669 0.33775 0.33819 0.33899 0.33917 0.34015 0.34022 0.34178 0.34217 0.34258 0.34569 0.34631 0.34685 0.34751 0.34754 0.34928 0.35075 0.35247 0.35400 0.35854 0.36045 0.36143 0.36202 0.36976 0.37141 0.37766 0.38394 0.44837 0.49154 0.49329 0.49652 0.50518 0.51092 0.56391 0.56817 0.74293 0.80918 0.86324 Angle between quadratic step and forces= 80.12 degrees. 1 2 0.00000665 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 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 A142 A143 A144 A145 A146 A147 A148 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 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 2.73722 2.74892 2.69464 2.69732 2.74283 1.83375 2.68630 1.84022 2.70766 1.84075 2.70446 1.83513 2.55504 2.74752 2.31334 2.38563 2.38535 2.80296 2.86904 2.06160 2.90959 2.06302 2.91108 2.07415 2.06301 2.92203 2.92619 2.93136 2.90497 2.07510 2.92929 2.06939 2.07716 2.05945 2.93014 2.06795 2.90119 2.07884 2.88071 2.07963 2.06510 2.06840 2.06595 2.86272 2.06072 2.07174 2.06674 2.06787 2.06709 2.84687 2.55328 2.06421 2.06895 2.07383 2.78773 2.05275 2.87922 2.06750 2.05958 2.90716 2.07281 2.07093 2.90893 2.07502 2.07373 2.90162 2.07571 2.07297 2.91039 2.07435 2.07601 2.90715 2.07749 2.07816 2.89283 2.07002 2.07623 2.94434 2.08303 2.07116 1.96450 1.85979 1.83285 1.83649 1.82106 2.07006 2.03187 1.95474 2.24439 2.01005 1.96847 2.07457 1.94298 2.26844 1.97943 1.96230 1.98422 1.87874 1.95015 1.86292 1.92636 1.85389 1.90783 1.88645 1.85890 1.93772 1.97277 1.89673 1.95911 1.97506 1.82483 1.99797 1.82873 1.85963 1.93672 1.90795 1.88984 1.93108 1.89492 1.90253 1.97576 1.93017 1.83378 1.89281 1.93297 1.89689 1.91476 1.95236 1.83248 1.94021 1.89081 1.92939 1.91214 1.89377 1.90918 1.95816 1.88832 1.90188 1.96244 1.87279 1.90170 1.97795 1.85898 1.88787 1.95741 1.93163 1.93282 1.89209 1.87737 1.86936 1.98539 1.86916 1.88059 1.93577 1.90202 1.88784 1.91529 1.93879 1.93885 1.89168 1.88432 1.89344 2.00687 2.19787 2.07845 1.96134 1.91326 1.92214 1.90860 1.89461 1.86108 2.28644 2.06096 1.93528 2.15467 2.00678 2.12173 1.91351 1.85197 1.89638 1.93067 1.96786 1.89953 2.00994 1.86719 1.88968 1.92827 1.90410 1.85834 2.02986 1.88384 1.89584 1.90004 1.89787 1.84802 1.99987 1.91714 1.87777 1.90989 1.90790 1.84466 1.99503 1.90973 1.90438 1.88659 1.91469 1.84764 2.02786 1.89091 1.89360 1.89301 1.90208 1.84819 2.00752 1.90606 1.91843 1.87679 1.90816 1.83895 2.00680 1.90276 1.94780 1.86887 1.88517 1.84394 2.21607 2.04488 2.02172 0.90447 -1.22360 3.01582 -1.18066 2.95935 0.88655 -0.90369 1.20731 -3.04044 1.74239 -0.39218 -2.46277 1.10770 -1.05383 3.13618 -1.18328 2.91357 0.87342 0.04496 -3.09849 -2.20491 1.99282 -0.04719 0.04271 2.74620 -2.70255 0.00095 2.87344 0.81388 -1.21513 -2.17419 2.04943 0.02042 0.57872 -1.48084 2.77333 -0.10040 2.19374 -2.07287 -1.36254 0.93159 2.94817 2.21377 -1.77528 0.24130 -0.99936 -3.07889 1.06767 1.06930 -1.01022 3.13633 3.07665 0.99712 -1.13951 -1.10056 1.02050 3.10765 0.99175 3.11280 -1.08323 -3.11131 -0.99025 1.09690 -1.82900 0.31984 2.39990 2.35892 -1.77543 0.30463 0.19956 2.34840 -1.85472 1.06395 -3.09157 -1.01786 -1.21860 0.90907 2.98279 3.03401 -1.12151 0.95220 -1.33177 0.78359 2.85400 0.94297 3.05833 -1.15444 2.95565 -1.21217 0.85825 0.70035 2.86897 -1.29095 -1.43759 0.73102 2.85430 2.76302 -1.35154 0.77173 2.45246 -1.72625 0.37235 0.30528 2.40976 -1.77482 -1.79533 0.30915 2.40775 -1.08661 3.05137 1.02396 3.08150 0.93630 -1.09111 0.99079 -1.15441 3.10136 -1.07582 3.11589 1.00654 3.03038 0.93890 -1.17045 0.97338 -1.11809 3.05575 1.59460 -1.54709 -2.58031 0.56118 -0.50393 2.63756 -3.09850 -0.97232 1.07009 0.04319 2.16937 -2.07141 -0.03249 -3.13661 3.10900 0.00488 0.11235 -3.03106 -3.06463 0.07515 1.13504 -2.99778 -1.00113 -3.11167 -0.96131 1.03534 -0.98013 1.17023 -3.11630 1.06209 -3.08095 -1.08480 -1.05546 1.08468 3.08083 -3.09267 -0.95253 1.04362 1.08423 -1.07371 -3.07358 -1.04742 3.07782 1.07796 -3.05312 1.07212 -0.92774 3.09560 -1.06927 0.94478 -1.02577 1.09255 3.10660 0.98676 3.10507 -1.16407 -1.13441 3.01368 1.01481 3.01775 0.88266 -1.11621 1.01083 -1.12425 -3.12312 -1.09074 3.08102 1.07163 1.04325 -1.06818 -3.07757 3.04765 0.93622 -1.07317 -2.97672 -0.87850 1.15166 -0.84939 1.24884 -3.00419 1.13868 -3.04628 -1.01612 0.47186 -2.70179 -1.64492 1.46461 2.65961 -0.51405 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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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1.89787 1.84802 1.99987 1.91714 1.87777 1.90989 1.90790 1.84466 1.99503 1.90973 1.90438 1.88659 1.91469 1.84764 2.02786 1.89091 1.89360 1.89301 1.90208 1.84819 2.00752 1.90606 1.91843 1.87679 1.90816 1.83895 2.00680 1.90276 1.94780 1.86887 1.88517 1.84394 2.21607 2.04488 2.02172 0.90447 -1.22360 3.01582 -1.18066 2.95935 0.88655 -0.90369 1.20731 -3.04044 1.74239 -0.39218 -2.46277 1.10770 -1.05383 3.13618 -1.18328 2.91357 0.87342 0.04495 -3.09849 -2.20491 1.99282 -0.04719 0.04271 2.74620 -2.70255 0.00095 2.87344 0.81388 -1.21513 -2.17419 2.04943 0.02042 0.57872 -1.48084 2.77333 -0.10040 2.19374 -2.07287 -1.36254 0.93159 2.94817 2.21377 -1.77528 0.24130 -0.99936 -3.07889 1.06767 1.06930 -1.01022 3.13633 3.07665 0.99712 -1.13951 -1.10056 1.02050 3.10765 0.99174 3.11280 -1.08323 -3.11131 -0.99025 1.09690 -1.82900 0.31984 2.39990 2.35892 -1.77543 0.30463 0.19957 2.34840 -1.85472 1.06395 -3.09157 -1.01786 -1.21860 0.90907 2.98279 3.03401 -1.12151 0.95220 -1.33177 0.78359 2.85400 0.94297 3.05833 -1.15444 2.95565 -1.21217 0.85825 0.70035 2.86897 -1.29095 -1.43759 0.73102 2.85430 2.76302 -1.35154 0.77173 2.45246 -1.72625 0.37235 0.30528 2.40976 -1.77482 -1.79533 0.30915 2.40775 -1.08661 3.05137 1.02396 3.08150 0.93630 -1.09111 0.99079 -1.15441 3.10136 -1.07582 3.11589 1.00654 3.03038 0.93890 -1.17045 0.97338 -1.11809 3.05575 1.59460 -1.54709 -2.58031 0.56118 -0.50393 2.63756 -3.09850 -0.97232 1.07009 0.04319 2.16937 -2.07141 -0.03249 -3.13661 3.10900 0.00488 0.11234 -3.03106 -3.06463 0.07515 1.13504 -2.99778 -1.00113 -3.11167 -0.96131 1.03534 -0.98013 1.17023 -3.11630 1.06209 -3.08095 -1.08480 -1.05547 1.08468 3.08083 -3.09268 -0.95253 1.04362 1.08423 -1.07371 -3.07358 -1.04742 3.07782 1.07796 -3.05312 1.07212 -0.92774 3.09560 -1.06927 0.94478 -1.02577 1.09255 3.10660 0.98676 3.10507 -1.16407 -1.13441 3.01368 1.01481 3.01775 0.88266 -1.11621 1.01083 -1.12425 -3.12312 -1.09074 3.08102 1.07163 1.04325 -1.06818 -3.07757 3.04765 0.93622 -1.07317 -2.97672 -0.87850 1.15166 -0.84939 1.24884 -3.00419 1.13868 -3.04628 -1.01612 0.47186 -2.70179 -1.64492 1.46461 2.65961 -0.51405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.658458e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 11 12 17 19 14 51 16 54 18 58 20 59 27 28 27 36 36 12 13 37 15 38 14 39 40 16 17 20 21 41 18 42 43 44 19 45 22 46 23 47 48 49 50 24 52 53 55 56 57 25 26 60 61 62 27 63 29 64 65 30 66 67 31 68 69 32 70 71 33 72 73 34 74 75 35 76 77 36 78 79 1.4485 1.4547 1.4259 1.4274 1.4514 0.9704 1.4215 0.9738 1.4328 0.9741 1.4311 0.9711 1.3521 1.4539 1.2242 1.2624 1.2623 1.4833 1.5182 1.091 1.5397 1.0917 1.5405 1.0976 1.0917 1.5463 1.5485 1.5512 1.5372 1.0981 1.5501 1.0951 1.0992 1.0898 1.5506 1.0943 1.5352 1.1001 1.5244 1.1005 1.0928 1.0946 1.0933 1.5149 1.0905 1.0963 1.0937 1.0943 1.0939 1.5065 1.3511 1.0923 1.0948 1.0974 1.4752 1.0863 1.5236 1.0941 1.0899 1.5384 1.0969 1.0959 1.5393 1.0981 1.0974 1.5355 1.0984 1.097 1.5401 1.0977 1.0986 1.5384 1.0994 1.0997 1.5308 1.0954 1.0987 1.5581 1.1023 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 17 14 16 18 20 27 1 1 12 12 13 1 1 11 11 15 11 11 11 14 14 39 3 3 3 13 13 16 12 12 12 20 20 21 4 4 4 14 14 18 2 2 2 14 14 43 5 5 5 16 16 19 2 2 2 18 18 22 6 6 6 15 15 23 15 15 15 48 48 49 19 19 19 24 24 52 20 20 20 55 55 56 22 22 25 24 24 24 60 60 61 24 24 27 7 7 8 7 7 7 29 29 64 28 28 28 30 30 66 29 29 29 31 31 68 30 30 30 32 32 70 31 31 31 33 33 72 32 32 32 34 34 74 33 33 33 35 35 76 34 34 34 36 36 78 9 9 10 2 3 4 5 6 7 11 11 11 11 11 12 12 12 12 12 13 13 13 13 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 19 51 54 58 59 28 13 37 13 37 37 15 38 15 38 38 14 39 40 39 40 40 13 16 17 16 17 17 20 21 41 21 41 41 14 18 42 18 42 42 14 43 44 43 44 44 16 19 45 19 45 45 18 22 46 22 46 46 15 23 47 23 47 47 48 49 50 49 50 50 24 52 53 52 53 53 55 56 57 56 57 57 25 26 26 60 61 62 61 62 62 27 63 63 8 26 26 29 64 65 64 65 65 30 66 67 66 67 67 31 68 69 68 69 69 32 70 71 70 71 71 33 72 73 72 73 73 34 74 75 74 75 75 35 76 77 76 77 77 36 78 79 78 79 79 10 35 35 112.5576 106.5582 105.0146 105.2234 104.3391 118.6055 116.4176 111.9983 128.5939 115.1676 112.7849 118.8643 111.3245 129.9721 113.4131 112.4312 113.6874 107.6437 111.7355 106.7373 110.3722 106.22 109.3104 108.0858 106.5072 111.0229 113.0313 108.6747 112.2488 113.1626 104.5552 114.4752 104.7787 106.5491 110.9658 109.3172 108.28 110.6429 108.5709 109.007 113.2028 110.5907 105.0678 108.45 110.7509 108.6839 109.7079 111.8617 104.9934 111.1659 108.3355 110.5462 109.5574 108.5052 109.3879 112.1943 108.1929 108.9698 112.4398 107.3027 108.9592 113.3283 106.5119 108.1667 112.1514 110.6741 110.7424 108.4086 107.5655 107.1064 113.7547 107.0949 107.75 110.9112 108.9777 108.1651 109.738 111.0842 111.0879 108.385 107.9634 108.4861 114.9851 125.9287 119.0862 112.3767 109.6215 110.1304 109.3546 108.5534 106.6323 131.0036 118.0844 110.8833 123.4537 114.9798 121.5664 109.636 106.11 108.6548 110.6194 112.75 108.835 115.161 106.9821 108.2706 110.4815 109.0968 106.4752 116.3023 107.9363 108.6238 108.8642 108.7399 105.8836 114.5843 109.8442 107.5882 109.4284 109.3145 105.691 114.3068 109.4196 109.1131 108.0939 109.7035 105.8618 116.1879 108.3414 108.4953 108.4614 108.9811 105.8937 115.0222 109.2094 109.9178 107.532 109.3297 105.3638 114.9811 109.0203 111.6007 107.0786 108.0121 105.6498 126.9717 117.1629 115.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 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 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 19 19 19 17 17 17 51 51 51 54 54 54 58 58 58 59 59 59 28 28 27 27 27 13 13 37 37 1 1 1 12 12 12 37 37 37 1 1 1 11 11 11 38 38 38 11 11 11 39 39 39 40 40 40 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 12 12 12 21 21 21 41 41 41 12 12 12 20 20 20 41 41 41 4 4 4 14 14 14 42 42 42 5 5 5 16 16 16 45 45 45 2 2 2 18 18 18 46 46 46 6 6 6 15 15 15 47 47 47 19 19 52 52 53 53 22 22 22 26 26 26 22 22 25 25 24 24 63 63 7 7 7 64 64 64 65 65 65 28 28 28 66 66 66 67 67 67 29 29 29 68 68 68 69 69 69 30 30 30 70 70 70 71 71 71 31 31 31 72 72 72 73 73 73 32 32 32 74 74 74 75 75 75 33 33 33 76 76 76 77 77 77 34 34 78 78 79 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 17 17 17 19 19 19 14 14 14 16 16 16 18 18 18 20 20 20 27 27 28 28 28 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 14 43 44 18 22 46 13 16 17 14 18 42 16 19 45 15 23 47 8 26 29 64 65 15 38 15 38 14 39 40 14 39 40 14 39 40 20 21 41 20 21 41 20 21 41 3 16 17 3 16 17 3 16 17 4 18 42 4 18 42 4 18 42 2 43 44 2 43 44 2 43 44 6 23 47 6 23 47 6 23 47 48 49 50 48 49 50 48 49 50 5 19 45 5 19 45 5 19 45 2 22 46 2 22 46 2 22 46 24 52 53 24 52 53 24 52 53 55 56 57 55 56 57 55 56 57 25 26 25 26 25 26 60 61 62 60 61 62 27 63 27 63 7 8 7 8 30 66 67 30 66 67 30 66 67 31 68 69 31 68 69 31 68 69 32 70 71 32 70 71 32 70 71 33 72 73 33 72 73 33 72 73 34 74 75 34 74 75 34 74 75 35 76 77 35 76 77 35 76 77 36 78 79 36 78 79 36 78 79 9 10 9 10 9 51.8222 -70.1069 172.7938 -67.6467 169.5584 50.7954 -51.7778 69.1739 -174.2044 99.8314 -22.4703 -141.1064 63.4667 -60.3802 179.6898 -67.7972 166.935 50.0431 2.5757 -177.5305 -126.3323 114.1801 -2.7036 2.447 157.3457 -154.8446 0.0542 164.6361 46.6319 -69.6218 -124.5722 117.4236 1.1699 33.1582 -84.846 158.9002 -5.7523 125.6918 -118.7666 -78.068 53.3762 168.9178 126.8396 -101.7162 13.8254 -57.2591 -176.4073 61.1727 61.2667 -57.8816 179.6984 176.2792 57.131 -65.289 -63.0575 58.4702 178.0553 56.8228 178.3505 -62.0644 -178.2648 -56.7371 62.8479 -104.7938 18.3254 137.5042 135.156 -101.7247 17.4541 11.4342 134.5534 -106.2678 60.9596 -177.134 -58.3188 -69.8205 52.0859 170.9011 173.8357 -64.2579 54.5573 -76.305 44.8962 163.5224 54.0283 175.2296 -66.1443 169.3465 -69.4523 49.1739 40.1268 164.3796 -73.9658 -82.3681 41.8846 163.5392 158.3096 -77.4377 44.2169 140.5154 -98.9068 21.3341 17.4914 138.0692 -101.6899 -102.8648 17.7131 137.954 -62.2582 174.8308 58.6685 176.5571 53.6461 -62.5162 56.7683 -66.1427 177.695 -61.64 178.5273 57.6705 173.6278 53.7952 -67.0617 55.7708 -64.0619 175.0813 91.3638 -88.642 -147.8411 32.1531 -28.8733 151.1209 -177.5309 -55.7098 61.3115 2.4745 124.2956 -118.6831 -1.8614 -179.7146 178.1326 0.2794 6.4369 -173.6671 -175.5901 4.3058 65.0329 -171.7603 -57.3608 -178.2858 -55.079 59.3205 -56.1573 67.0495 -178.551 60.8532 -176.5254 -62.1544 -60.4737 62.1477 176.5187 -177.1972 -54.5758 59.7951 62.1219 -61.5192 -176.103 -60.0126 176.3462 61.7625 -174.9309 61.4279 -53.1559 177.3647 -61.2649 54.1316 -58.7721 62.5983 177.9948 56.5369 177.9073 -66.6961 -64.9972 172.6713 58.1445 172.9045 50.5729 -63.9539 57.9165 -64.4151 -178.9419 -62.4945 176.5297 61.4 59.7739 -61.202 -176.3316 174.6174 53.6416 -61.488 -170.5536 -50.3341 65.9855 -48.6663 71.5532 -172.1272 65.2416 -174.5389 -58.2193 27.0358 -154.8012 -94.2473 83.9157 152.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 79 79 79 1.00e+00 60 T 0.1130850 0.0422624 0.0348557 1 -1769.05712958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 240 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 237 vectors produced by pass 0 Test12= 8.61D-14 1.00D-09 XBig12= 2.55D+02 6.73D+00. AX will form 96 AO Fock derivatives at one time. 237 vectors produced by pass 1 Test12= 8.61D-14 1.00D-09 XBig12= 3.57D+01 1.27D+00. 237 vectors produced by pass 2 Test12= 8.61D-14 1.00D-09 XBig12= 3.77D-01 6.36D-02. 237 vectors produced by pass 3 Test12= 8.61D-14 1.00D-09 XBig12= 1.35D-03 3.13D-03. 237 vectors produced by pass 4 Test12= 8.61D-14 1.00D-09 XBig12= 1.96D-06 8.59D-05. 122 vectors produced by pass 5 Test12= 8.61D-14 1.00D-09 XBig12= 1.78D-09 3.19D-06. 9 vectors produced by pass 6 Test12= 8.61D-14 1.00D-09 XBig12= 1.52D-12 7.36D-08. 3 vectors produced by pass 7 Test12= 8.61D-14 1.00D-09 XBig12= 1.42D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1319 with 240 vectors. Isotropic polarizability for W= 0.000000 392.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.94268 1.94974 1.95595 1.95786 1.96058 1.96966 1.97296 1.97841 1.98540 1.99383 1.99934 2.00830 2.00995 2.01704 2.01803 2.02376 2.02625 2.04016 2.04264 2.04940 2.05271 2.05358 2.05729 2.06254 2.07261 2.07543 2.07630 2.08393 2.09575 2.09971 2.10490 2.10849 2.11778 2.12502 2.12709 2.13038 2.13651 2.14485 2.14639 2.15079 2.15664 2.16378 2.16744 2.16987 2.17380 2.17888 2.18248 2.19146 2.19325 2.19633 2.19937 2.20881 2.21259 2.21474 2.22119 2.22629 2.23348 2.24161 2.24603 2.26096 2.26559 2.26931 2.27810 2.28200 2.28332 2.28638 2.29429 2.29551 2.30299 2.30962 2.31241 2.31846 2.32563 2.33493 2.33755 2.35363 2.35805 2.36393 2.36696 2.37580 2.37976 2.39360 2.39745 2.40398 2.40963 2.42413 2.42485 2.43002 2.43483 2.44120 2.44449 2.45066 2.45902 2.46170 2.46748 2.48581 2.48675 2.49272 2.50015 2.51047 2.51514 2.51754 2.52617 2.53256 2.54103 2.54676 2.55503 2.56129 2.56907 2.57330 2.57570 2.57960 2.60048 2.60735 2.61293 2.61969 2.62859 2.63022 2.63402 2.64034 2.64230 2.64783 2.65439 2.65756 2.66519 2.67902 2.67990 2.68419 2.69951 2.70371 2.70633 2.71014 2.71491 2.72122 2.72606 2.72905 2.73552 2.73716 2.73986 2.74548 2.75303 2.75895 2.76443 2.77706 2.78403 2.78786 2.79582 2.80183 2.80553 2.81366 2.81610 2.82094 2.82795 2.83205 2.83973 2.85139 2.85524 2.86147 2.86235 2.86864 2.87170 2.87316 2.88070 2.88877 2.89105 2.89960 2.90090 2.90388 2.90891 2.91403 2.91676 2.91866 2.91942 2.92069 2.92439 2.93929 2.94656 2.95272 2.96316 2.96798 2.97304 2.98869 2.99090 2.99577 2.99971 3.02638 3.03521 3.04787 3.06065 3.06158 3.06549 3.09116 3.10468 3.11912 3.13238 3.16517 3.20429 3.21021 3.22528 3.23270 3.25965 3.29016 3.29925 3.30340 3.31938 3.33190 3.33686 3.34036 3.35205 3.35811 3.36012 3.36586 3.37583 3.39029 3.39111 3.39885 3.40923 3.43356 3.43750 3.44514 3.45486 3.45845 3.46206 3.46644 3.47232 3.48642 3.49327 3.49825 3.50172 3.51217 3.52186 3.52949 3.53456 3.54666 3.56753 3.56838 3.57332 3.57677 3.59039 3.60356 3.92307 3.93068 3.97842 3.99782 4.01481 4.02312 4.06888 4.13717 4.21518 4.23448 4.26010 4.26680 4.29094 4.32112 4.36062 4.37773 4.41445 4.46283 4.47732 4.49195 4.52595 4.52825 4.58189 4.60564 4.62704 4.63457 4.65431 4.68525 4.69913 4.71576 4.73091 4.74689 4.75721 4.77859 4.86104 4.93638 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 O O 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 C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.522809 -0.526763 -0.587973 -0.583487 -0.579562 -0.587002 -0.491516 -0.540924 -0.666640 -0.683196 0.129766 0.101674 -0.237957 0.198472 -0.086335 0.162182 0.070020 0.111736 0.191181 0.168268 -0.335816 -0.264025 -0.327750 0.144071 -0.377657 -0.182112 0.615053 0.026711 -0.204143 -0.190894 -0.183366 -0.171655 -0.185754 -0.157542 -0.244964 0.481776 0.119489 0.120441 0.129507 0.128318 0.106976 0.111903 0.117748 0.120576 0.124737 0.109981 0.087780 0.120354 0.116324 0.115245 0.330777 0.141082 0.117955 0.324027 0.109975 0.111367 0.114310 0.327776 0.328088 0.119483 0.143940 0.132136 0.102855 0.119695 0.134865 0.107644 0.107573 0.094068 0.098154 0.093822 0.093990 0.086418 0.089117 0.078289 0.077429 0.078751 0.075315 0.079261 0.071391 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 C C C C C -0.522809 -0.526763 -0.257196 -0.259460 -0.251785 -0.258914 -0.491516 -0.540924 -0.666640 -0.683196 0.249254 0.222115 0.019868 0.198472 0.020641 0.274084 0.308344 0.236473 0.301162 0.256048 0.016107 -0.004987 0.007902 0.144071 0.017902 -0.079257 0.615053 0.281272 0.011074 0.001328 0.004446 0.003880 -0.030036 -0.003476 -0.094313 0.481776 -1.00000 366.207 7.059 434.188 8.548 -1.383 376.899 402.360 -6.536 471.738 19.840 -8.117 414.254 -4.0390 -2.3149 0.0003 0.0010 0.0012 3.6478 5.4827 13.7837 14.2224 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5187 13.6802 14.1947 16.2903 21.0601 29.7771 36.0989 37.0026 42.1616 47.0139 53.1294 55.0460 58.3064 74.0093 80.4328 85.0902 95.3967 108.3658 122.7529 134.7752 153.9603 163.9119 172.0264 188.2090 195.9227 208.1899 210.2395 220.5906 222.6215 235.0508 236.5979 242.3586 248.9483 251.9932 254.6682 277.4293 295.8067 301.2504 309.9950 317.2228 327.2870 347.0535 348.5479 358.6205 368.8541 373.9036 385.0812 402.6255 416.4803 432.1571 437.0908 456.3476 461.2053 469.0045 479.8429 489.2038 515.0713 520.2786 526.4062 543.2451 572.1064 579.8394 599.6574 604.6140 641.1978 679.7903 692.3189 696.1664 702.0441 709.3385 721.4807 729.2386 739.9735 753.5098 759.9279 793.6502 795.7461 813.0599 824.6698 829.9439 839.3118 846.0030 859.9804 882.5894 887.0387 890.3424 902.5876 907.4905 918.1325 926.8538 939.8666 956.0410 961.8884 969.0933 995.8750 997.7635 1003.2688 1012.8645 1019.3215 1027.4651 1038.2873 1043.4072 1054.0145 1059.8841 1062.1779 1065.7638 1072.4456 1084.6817 1086.3769 1094.9796 1095.9913 1101.4721 1107.2050 1113.8195 1116.4212 1124.9950 1129.9621 1139.6555 1151.8748 1162.8730 1169.3742 1176.4836 1179.0152 1184.1538 1197.5389 1232.8192 1234.2574 1239.7079 1253.0306 1271.1870 1273.1719 1284.4680 1288.7275 1297.2184 1300.1679 1306.6682 1309.3071 1318.4961 1321.8742 1322.3014 1331.0746 1338.1546 1340.6094 1342.8960 1349.5993 1353.1778 1364.8142 1379.6216 1381.0797 1384.8477 1387.9756 1389.6351 1392.5897 1393.4917 1399.4579 1401.3031 1402.3741 1410.6878 1412.1523 1414.5642 1416.8705 1419.9445 1421.7691 1431.3757 1432.3726 1449.2483 1451.4086 1470.8612 1476.2888 1482.5803 1485.1041 1488.0264 1488.7669 1490.1799 1493.0338 1495.9872 1497.2333 1498.0492 1498.7450 1503.3937 1505.6403 1507.2807 1513.0560 1520.9264 1522.6890 1686.7728 1688.6419 1742.3271 2991.8959 2995.2889 3003.7389 3013.1878 3017.8237 3023.8658 3026.0777 3026.9180 3028.7612 3030.0928 3036.8780 3041.8532 3046.7497 3047.3938 3052.2707 3053.3259 3055.6156 3056.7096 3064.2829 3065.7832 3072.0023 3074.3153 3076.7566 3084.9957 3085.1570 3090.7608 3100.2670 3102.7032 3118.4975 3120.0179 3127.4612 3129.0100 3130.6913 3138.2003 3140.3600 3146.6705 3153.0661 3154.5178 3188.1090 3678.5321 3699.4719 3730.1059 3765.3693 6.7175 6.5082 5.9169 5.7758 5.4191 5.9478 4.6102 5.0612 4.6111 5.0827 6.8418 4.3278 4.5858 2.5769 4.1108 3.8842 4.3228 4.8704 4.6446 3.6418 3.0522 3.4166 2.7353 4.0244 1.8444 3.0958 3.9905 2.6240 1.6946 2.2505 1.9995 2.9371 2.1821 2.0795 3.3964 3.3903 2.2284 2.0402 3.6761 2.8708 3.3366 3.7329 3.7406 2.5756 3.0188 2.9626 2.6839 3.0556 2.5091 1.8126 1.4573 4.0081 2.5309 1.4242 2.3889 3.3421 3.4286 3.6657 3.5689 3.1766 2.6869 3.8188 2.7153 3.3055 1.1379 3.4271 3.1266 2.6228 2.1958 2.2518 2.1478 1.4894 3.6669 1.9512 1.7360 1.9191 3.3576 4.0370 3.2636 3.5637 2.5364 1.8331 2.6009 2.5088 3.0217 1.4716 2.3640 3.9774 2.4751 2.1412 1.9207 2.2932 2.1794 2.2163 1.7877 2.2294 2.1694 1.4858 2.4025 2.8380 2.2897 2.7351 2.0723 1.6998 1.9640 1.9996 2.2401 2.4534 2.6403 2.1176 2.0780 2.5139 2.8509 2.7903 2.0610 1.6686 1.9228 2.6357 2.0011 1.3735 2.2184 2.2510 1.5251 1.8331 1.6972 1.3487 1.2607 1.3416 1.4070 1.4165 1.3952 1.2586 1.2727 1.9525 1.4192 1.2461 1.1922 1.1939 1.4533 1.3653 1.4091 1.1589 1.3991 1.3406 1.1793 1.3717 1.2675 1.5397 1.4620 1.2817 1.5670 1.5670 1.3107 1.5154 1.5585 1.4688 4.3966 1.2808 1.2264 1.2920 1.4791 1.2976 1.4347 1.2933 1.3672 1.2155 1.5215 1.0938 1.0622 2.0497 1.0805 1.0826 1.0896 1.0606 1.0898 1.0835 1.0900 1.0963 1.1244 1.0527 1.0931 1.0981 1.0634 1.0945 1.0606 10.9091 6.9226 9.8693 1.0700 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