Gaussian 16 GINC-PRIDE SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 18-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 67 67 (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 370.21179999999976 4 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;10;11;1;2;3;4;5;6;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/rA:67nO0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.118,.001,-.184;-3.006,-1.839,-1.508;-1.406,-.705,2.335;3.21,.552,.776;-.296,-1.754,-1.992;-2.751,2.449,-.355;-3.215,.291,.393;.028,-3.142,1.422;.7,2.749,-.875;6.041,.744,.836;-5.087,3.502,.362;.435,-.782,.796;-1.943,-.282,.001;-.91,-.119,1.131;.31,-2.243,.3;-2.108,-1.755,-.399;-.765,-2.387,-.796;1.902,1.023,.428;2.016,2.248,-.491;3.994,.156,-.355;2.842,1.916,-1.736;4.188,1.327,-1.32;5.334,-.348,.166;-4.157,-.632,1.028;-3.525,1.648,.177;-3.192,-3.184,-1.916;5.145,-1.52,1.127;-4.903,2.083,.648;-.769,-.604,3.032;.534,-2.145,-2.237;-.054,-4.105,1.095;-.796,-2.847,1.947;.826,-3.101,2.056;.776,3.563,-1.485;.122,2.947,-.058;.236,2.012,-1.406;6.167,1.527,.194;6.926,.435,1.24;5.451,1.067,1.602;-6.012,3.794,.678;-4.928,3.721,-.621;-4.398,4.018,.908;1.055,-.787,1.723;-1.572,.278,-.889;-.739,.969,1.306;1.29,-2.541,-.14;-2.537,-2.32,.461;-.925,-3.471,-1.002;1.387,1.34,1.365;2.543,3.054,.07;3.474,-.674,-.888;2.959,2.797,-2.409;2.292,1.13,-2.304;4.802,1.035,-2.204;4.746,2.122,-.773;5.947,-.692,-.7;-5.136,-.191,1.33;-3.675,-1.124,1.905;-4.377,-1.434,.285;-3.892,-3.25,-2.781;-3.526,-3.827,-1.069;-2.203,-3.569,-2.258;4.606,-2.352,.617;4.635,-1.209,2.069;6.158,-1.895,1.402;-5.715,1.456,.212;-4.936,1.955,1.755; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/aminoglycosides/astromicin_+4/geom/Gau-2199951.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/aminoglycosides/astromicin_+4/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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 12 18 16 26 14 29 18 20 17 30 25 13 24 25 15 31 32 33 19 34 35 36 23 37 38 39 28 40 41 42 14 15 43 14 16 44 45 17 46 17 47 48 19 49 21 50 22 23 51 22 52 53 54 55 27 56 57 58 59 28 60 61 62 63 64 65 66 67 1.4283 1.4261 1.4295 1.4178 1.4279 0.9496 1.4331 1.432 1.4322 0.9496 1.2344 1.4491 1.4637 1.4086 1.4651 1.0203 1.0206 1.02 1.4596 1.02 1.0202 1.02 1.4633 1.0204 1.0207 1.0194 1.4592 1.0202 1.0196 1.0194 1.5365 1.548 1.1152 1.5397 1.5352 1.1151 1.1152 1.5419 1.1148 1.5365 1.1148 1.1149 1.5356 1.1152 1.5305 1.1145 1.5297 1.5235 1.1151 1.527 1.1148 1.1149 1.1152 1.1147 1.5274 1.1154 1.1154 1.1151 1.1152 1.5199 1.1147 1.1146 1.115 1.1148 1.1154 1.1146 1.1147 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 14 18 17 13 13 24 15 15 15 31 31 32 19 19 19 34 34 35 23 23 23 37 37 38 28 28 28 40 40 41 1 1 1 14 14 15 7 7 7 14 14 16 3 3 3 12 12 13 8 8 8 12 12 17 2 2 2 13 13 17 5 5 5 15 15 16 1 1 1 4 4 19 9 9 9 18 18 21 4 4 4 22 22 23 19 19 19 22 22 52 20 20 20 21 21 54 10 10 10 20 20 27 7 7 7 57 57 58 6 6 7 2 2 2 60 60 61 23 23 23 63 63 64 11 11 11 25 25 66 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 26 29 20 30 24 25 25 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 15 43 15 43 43 14 16 44 16 44 44 12 13 45 13 45 45 12 17 46 17 46 46 13 17 47 17 47 47 15 16 48 16 48 48 4 19 49 19 49 49 18 21 50 21 50 50 22 23 51 23 51 51 22 52 53 52 53 53 21 54 55 54 55 55 20 27 56 27 56 56 57 58 59 58 59 59 7 28 28 60 61 62 61 62 62 63 64 65 64 65 65 25 66 67 66 67 67 111.181 111.1877 110.0121 113.5024 108.6442 115.6524 122.1822 122.1653 110.4365 111.8372 107.5024 111.8876 107.4586 107.4747 111.3508 111.5161 107.4036 111.4844 107.4078 107.4219 110.1355 111.9759 107.51 111.9788 107.5244 107.4765 109.3883 112.2213 107.5805 112.2445 107.5813 107.5946 109.3686 109.6442 107.8749 113.9812 107.8999 107.8786 110.3971 110.8254 108.0218 111.4018 108.023 108.0387 108.1085 110.019 108.7432 112.4334 108.7218 108.744 110.444 110.6608 107.9044 111.8511 107.9251 107.9004 109.0283 108.9341 109.084 111.5948 109.064 109.0999 108.905 108.6762 108.8096 112.7878 108.7944 108.7976 111.743 110.8347 108.0837 109.8609 108.1122 108.0802 111.3665 110.3068 108.092 110.7217 108.1057 108.1281 110.8532 107.6338 109.1503 110.9418 109.1109 109.1103 109.7416 112.1039 107.5249 112.1346 107.5606 107.5396 110.8142 111.6804 107.4496 111.7375 107.4476 107.4638 109.5523 110.1412 108.6703 111.1111 108.6573 108.6548 115.6583 109.9516 106.9424 109.9306 106.9523 106.9748 123.5884 121.0876 115.3241 111.2146 111.5858 107.4251 111.5516 107.3695 107.4376 110.1609 111.9622 107.5134 111.9232 107.5285 107.5163 109.3853 112.2391 107.61 112.2256 107.5591 107.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 12 26 26 26 16 16 16 29 29 29 20 20 20 18 18 18 30 30 30 24 24 24 25 25 25 13 13 13 25 25 25 13 13 24 24 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 1 1 1 15 15 15 43 43 43 1 1 1 14 14 14 43 43 43 7 7 7 16 16 16 44 44 44 7 7 7 14 14 14 44 44 44 8 8 8 12 12 12 46 46 46 2 2 2 13 13 13 47 47 47 1 1 1 4 4 4 49 49 49 9 9 9 18 18 18 50 50 50 4 4 4 23 23 23 51 51 51 4 4 4 22 22 22 51 51 51 19 19 19 52 52 52 53 53 53 10 10 10 20 20 20 56 56 56 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 12 12 12 18 18 18 16 16 16 26 26 26 14 14 14 18 18 18 20 20 20 17 17 17 13 13 13 13 13 13 24 24 24 24 24 24 25 25 25 25 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 14 15 43 4 19 49 13 17 47 60 61 62 12 13 45 1 19 49 22 23 51 15 16 48 14 16 44 14 16 44 57 58 59 57 58 59 6 28 6 28 12 17 46 12 17 46 12 17 46 18 21 50 18 21 50 18 21 50 20 27 56 20 27 56 20 27 56 25 66 67 25 66 67 25 66 67 3 13 45 3 13 45 3 13 45 8 17 46 8 17 46 8 17 46 3 12 45 3 12 45 3 12 45 2 17 47 2 17 47 2 17 47 5 16 48 5 16 48 5 16 48 5 15 48 5 15 48 5 15 48 9 21 50 9 21 50 9 21 50 22 52 53 22 52 53 22 52 53 21 54 55 21 54 55 21 54 55 10 27 56 10 27 56 10 27 56 20 54 55 20 54 55 20 54 55 63 64 65 63 64 65 63 64 65 11 66 67 11 66 67 87.3033 -147.0402 -29.8061 87.0758 -150.0276 -31.7606 -179.988 58.0138 -60.9812 -179.9842 54.7524 -62.7604 56.9058 -179.9697 -60.9712 63.2143 -60.2346 -177.9662 59.8076 -178.6979 -60.4012 56.7808 -179.9945 -61.6703 -91.9849 31.9303 150.104 88.0191 -148.0657 -29.892 179.9851 54.7663 -61.0362 -0.0189 -125.2377 118.9598 -0.037 179.9551 179.9673 -0.0407 -179.9775 55.6144 -62.2277 54.7196 -69.6885 172.4694 -63.0274 172.5645 54.7225 179.9679 -56.6725 61.3561 54.7422 178.1018 -63.8697 -62.6994 60.6602 178.6887 -57.4807 -179.9854 61.0968 177.2222 54.7175 -64.2004 59.3895 -63.1152 177.9669 179.9912 54.7452 -63.4426 54.7313 -70.5148 171.2974 -63.4309 171.323 53.1352 -165.1008 73.2533 -47.2101 71.7796 -49.8662 -170.3297 -48.0072 -169.653 69.8835 161.4124 -74.8642 43.6754 -75.6181 48.1053 166.6448 44.1807 167.9041 -73.5564 56.1914 176.7427 -62.8067 -67.3907 53.1606 173.6112 174.1018 -65.347 55.1037 60.5646 -179.0603 -58.4547 -176.0971 -55.722 64.8836 -57.5989 62.7762 -176.6182 -166.1412 73.1275 -47.6806 70.2575 -50.4738 -171.2819 -48.2967 -169.028 70.1639 54.5205 175.3824 -63.8113 -65.9098 54.9521 175.7584 173.5056 -65.6325 55.1738 55.564 -67.5587 174.1677 179.5435 56.4207 -61.8528 -62.7051 174.1722 55.8986 -177.139 57.5637 -60.4286 -53.4052 -178.7025 63.3052 64.8547 -60.4426 -178.4349 -55.0351 179.6897 62.0771 -174.5648 60.1601 -57.4526 65.1972 -60.078 -177.6906 -63.2041 58.7212 178.2104 58.2351 -179.8396 -60.3504 178.4734 -59.6013 59.8879 52.5022 177.7452 -64.6112 177.7818 -56.9751 60.6684 -64.1858 61.0572 178.7008 179.9763 54.7427 -63.1329 58.3944 -66.8392 175.2853 -61.0963 173.6701 55.7946 0.0262 125.2801 -116.5722 -179.966 -54.7122 63.4356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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1.82782 1.93780 1.86767 1.84560 1.88828 1.90920 1.91350 1.91257 1.93194 1.90816 1.89371 1.93612 1.85848 1.98324 1.89851 1.88938 1.86941 1.96271 1.91915 1.88249 1.93409 1.89601 1.91515 1.86998 1.91661 1.97413 1.88771 1.90000 1.97287 1.81998 1.95524 1.95242 1.82463 1.94243 1.89090 1.91855 1.86604 1.95061 1.89749 1.93768 1.92674 1.83011 1.90616 2.02226 1.90777 1.86672 1.91688 1.91719 1.91304 1.92498 1.91251 1.87886 1.91585 1.91185 1.93595 1.91528 1.90916 1.87531 1.89032 1.89992 1.85111 1.97782 1.90823 1.93165 1.93458 1.89009 1.92802 1.87923 1.91673 1.91431 2.18065 2.04587 2.05661 1.85715 1.94250 1.95403 1.90583 1.89745 1.90544 1.89930 1.94220 1.93953 1.89380 1.88166 1.90578 1.86223 1.90711 1.89826 1.95504 1.93982 1.90021 1.14823 -3.04943 -0.98657 1.32126 -2.83746 -0.73476 -2.97724 1.24086 -0.87433 2.96672 0.89222 -1.24574 1.62597 -2.57473 -0.48249 1.11486 -0.93327 -3.03732 1.00267 -3.09075 -1.09534 1.36415 -2.76950 -0.70858 -1.39039 0.85250 2.86288 1.86004 -2.18025 -0.16987 2.66842 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-0.98744 -3.09153 1.12442 -3.06379 1.11531 -0.95193 1.10961 -0.99448 -3.06172 -0.91490 1.19500 -2.92456 1.21367 -2.95962 -0.79599 -2.93779 -0.82789 1.33574 0.96521 3.06722 -1.16272 3.08067 -1.10051 0.95274 -1.13717 0.96484 3.01808 -3.08769 1.10957 -1.01833 1.09103 -0.99490 -3.12280 -1.05977 3.13749 1.00958 0.07760 2.16386 -1.98935 -3.07492 -0.98866 1.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000035 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.017171e-11 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 12 18 16 26 14 29 18 20 17 30 25 13 24 25 15 31 32 33 19 34 35 36 23 37 38 39 28 40 41 42 14 15 43 14 16 44 45 17 46 17 47 48 19 49 21 50 22 23 51 22 52 53 54 55 27 56 57 58 59 28 60 61 62 63 64 65 66 67 1.4265 1.4131 1.4075 1.427 1.4374 0.9684 1.4023 1.4473 1.4212 0.9676 1.2474 1.4653 1.4714 1.3424 1.5127 1.0244 1.0362 1.0244 1.5091 1.0242 1.0387 1.0337 1.5207 1.0236 1.0237 1.0269 1.4974 1.0225 1.0398 1.022 1.549 1.5473 1.0968 1.5357 1.5382 1.0829 1.0925 1.5592 1.091 1.5536 1.0993 1.0968 1.5461 1.0926 1.531 1.0914 1.5282 1.5355 1.0959 1.5356 1.0932 1.0957 1.0935 1.0963 1.525 1.0917 1.0889 1.0884 1.0931 1.5359 1.091 1.0977 1.0966 1.0922 1.0926 1.0931 1.0892 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 14 18 17 13 13 24 15 15 15 31 31 32 19 19 19 34 34 35 23 23 23 37 37 38 28 28 28 40 40 41 1 1 1 14 14 15 7 7 7 14 14 16 3 3 3 12 12 13 8 8 8 12 12 17 2 2 2 13 13 17 5 5 5 15 15 16 1 1 1 4 4 19 9 9 9 18 18 21 4 4 4 22 22 23 19 19 19 22 22 52 20 20 20 21 21 54 10 10 10 20 20 27 7 7 7 57 57 58 6 6 7 2 2 2 60 60 61 23 23 23 63 63 64 11 11 11 25 25 66 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 26 29 20 30 24 25 25 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 15 43 15 43 43 14 16 44 16 44 44 12 13 45 13 45 45 12 17 46 17 46 46 13 17 47 17 47 47 15 16 48 16 48 48 4 19 49 19 49 49 18 21 50 21 50 50 22 23 51 23 51 51 22 52 53 52 53 53 21 54 55 54 55 55 20 27 56 27 56 56 57 58 59 58 59 59 7 28 28 60 61 62 61 62 62 63 64 65 64 65 65 25 66 67 66 67 67 120.2992 114.9701 109.7045 116.4044 109.1209 119.2756 117.2661 123.1438 112.3473 109.1626 110.9794 109.8471 106.8059 107.5709 110.9108 113.1848 110.0092 107.3926 108.2406 106.8963 112.592 111.4058 109.4518 107.0939 107.7033 108.4347 112.5231 105.8153 112.6506 108.7225 107.8122 109.2203 112.7595 103.6362 110.1865 110.4849 109.2187 110.4613 113.3808 114.1797 104.7262 111.0275 107.0094 105.7448 108.1905 109.389 109.6356 109.5822 110.6919 109.3294 108.5017 110.9313 106.4832 113.6315 108.7767 108.2538 107.1092 112.4548 109.959 107.8585 110.815 108.6332 109.73 107.1421 109.8138 113.109 108.1579 108.8619 113.0374 104.2774 112.0273 111.8654 104.5433 111.2929 108.3406 109.9249 106.9163 111.7617 108.7181 111.0209 110.3938 104.8576 109.215 115.8672 109.3075 106.955 109.8289 109.847 109.6094 110.293 109.5789 107.6507 109.77 109.5412 110.9217 109.7377 109.387 107.4473 108.3071 108.8576 106.0608 113.3208 109.3338 110.6752 110.8433 108.294 110.4673 107.6717 109.8208 109.6818 124.9422 117.2195 117.835 106.407 111.2971 111.9574 109.196 108.716 109.1739 108.822 111.2801 111.1272 108.5067 107.8113 109.1932 106.698 109.2695 108.7621 112.0158 111.1435 108.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 12 26 26 26 16 16 16 29 29 29 20 20 20 18 18 18 30 30 30 24 24 24 25 25 25 13 13 13 25 25 25 13 13 24 24 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 1 1 1 15 15 15 43 43 43 1 1 1 14 14 14 43 43 43 7 7 7 16 16 16 44 44 44 7 7 7 14 14 14 44 44 44 8 8 8 12 12 12 46 46 46 2 2 2 13 13 13 47 47 47 1 1 1 4 4 4 49 49 49 9 9 9 18 18 18 50 50 50 4 4 4 23 23 23 51 51 51 4 4 4 22 22 22 51 51 51 19 19 19 52 52 52 53 53 53 10 10 10 20 20 20 56 56 56 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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17 47 60 61 62 12 13 45 1 19 49 22 23 51 15 16 48 14 16 44 14 16 44 57 58 59 57 58 59 6 28 6 28 12 17 46 12 17 46 12 17 46 18 21 50 18 21 50 18 21 50 20 27 56 20 27 56 20 27 56 25 66 67 25 66 67 25 66 67 3 13 45 3 13 45 3 13 45 8 17 46 8 17 46 8 17 46 3 12 45 3 12 45 3 12 45 2 17 47 2 17 47 2 17 47 5 16 48 5 16 48 5 16 48 5 15 48 5 15 48 5 15 48 9 21 50 9 21 50 9 21 50 22 52 53 22 52 53 22 52 53 21 54 55 21 54 55 21 54 55 10 27 56 10 27 56 10 27 56 20 54 55 20 54 55 20 54 55 63 64 65 63 64 65 63 64 65 11 66 67 11 66 65.7886 -174.7199 -56.5266 75.7025 -162.5743 -42.0987 -170.5832 71.096 -50.0957 169.9803 51.1207 -71.3754 93.1612 -147.5213 -27.6448 63.8766 -53.4725 -174.026 57.4492 -177.0869 -62.7583 78.1598 -158.6811 -40.599 -79.6635 48.8448 164.0311 106.5726 -124.9191 -9.7328 152.8894 34.986 -85.1476 -33.7326 -151.6359 88.2304 -3.7571 176.9222 -177.2594 3.4199 168.4985 43.0087 -74.566 46.3937 -79.0961 163.3292 -72.0005 162.5097 44.9349 -179.3379 -56.9517 63.6488 59.882 -177.7318 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-66.6188 176.5091 -63.0544 54.588 -65.1554 55.281 172.9234 -176.9113 63.5742 -58.3459 62.5116 -57.0029 -178.923 -60.7203 179.7652 57.8452 4.4464 123.9801 -113.9813 -176.1799 -56.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.21179999999976 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0.000000061 0.000000009 0.000000182 0.000000198 -0.000000070 -0.000000089 -0.000000060 0.000000698 0.000000606 -0.000000150 -0.000000158 0.000001202 -0.000000294 0.000000322 0.000001533 -0.000000119 -0.000000669 0.000001364 0.000000143 0.000000060 -0.000000367 0.000000119 -0.000000577 -0.000000966 0.000000020 -0.000000145 -0.000000631 -0.000000173 -0.000000941 -0.000000994 -0.000000400 -0.000000959 -0.000001195 0.000000225 0.000000201 -0.000000806 0.000000013 0.000000835 0.000000661 0.000000316 0.000001408 -0.000000294 -0.000000511 -0.000000536 0.000001662 0.000000315 0.000000417 -0.000000415 0.000000519 -0.000000568 -0.000000251 0.000000304 0.000001297 0.000000757 -0.000000555 -0.000001218 0.000000774 -0.000000093 0.000000055 0.000001892 0.000000123 0.000000574 0.000001475 -0.000000122 0.000000495 0.000001624 -0.000000254 -0.000001137 -0.000001000 0.000000235 -0.000000402 -0.000000862 -0.000000208 -0.000000811 -0.000000208 0.000000439 -0.000000047 -0.000001902 0.000000426 0.000000519 -0.000001585 0.000000360 0.000000400 -0.000001466 -0.000000043 0.000000294 -0.000000553 0.000000497 0.000000041 -0.000000811 0.000000442 0.000000716 -0.000001400 0.000000137 0.000000578 0.000000571 -0.000000025 -0.000000020 0.000000184 0.000000282 0.000000890 -0.000000004 -0.000000420 -0.000000550 0.000000836 -0.000000148 0.000000240 0.000001437 -0.000000519 -0.000000559 0.000001563 0.000000042 0.000000411 -0.000000795 -0.000000015 -0.000000436 -0.000001525 -0.000000147 -0.000000511 -0.000000389 -0.000000279 -0.000001422 -0.000001402 -0.000000412 -0.000001273 -0.000000561 -0.000000184 -0.000001219 -0.000001204 -0.000000004 -0.000000722 -0.000001687 0.000000035 -0.000000387 -0.000001108 0.000000412 0.000001276 0.000000665 0.000000367 0.000001142 0.000001095 0.000000057 0.000000700 0.000001094 -0.000000576 -0.000000727 0.000001635 -0.000000422 -0.000000275 0.000002098 -0.000000608 -0.000000917 0.000001789 0.000000012 0.000000112 -0.000000055 0.000000313 0.000000733 -0.000000388 0.000000416 0.000000622 -0.000000619 0.000000101 0.000000738 0.000000214 0.000000305 0.000001107 -0.000000164 370.21179999999976 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;10;11;1;2;3;4;5;6;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/rA:67nO0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1426,-.3109,-.286;-3.1969,-1.4415,-1.2967;-1.0903,-1.8357,2.2391;2.9077,.8341,.7569;-.5966,-1.3966,-2.1977;-2.1283,2.1626,-.2156;-2.866,.27,.8567;.1639,-3.7066,.6671;.3164,1.6984,-1.78;5.3532,1.6438,1.5484;-4.0789,3.7155,.3621;.6377,-1.2687,.6427;-1.7408,-.5,.3201;-.6482,-.7878,1.3601;.3367,-2.5059,-.2366;-2.152,-1.785,-.4186;-.902,-2.3255,-1.1663;1.638,.9316,.1697;1.6549,1.8221,-1.094;3.9868,.4108,-.1098;2.7742,1.4189,-2.0576;4.1113,1.3547,-1.3051;5.2163,.3238,.806;-3.9005,-.4205,1.6429;-2.9601,1.558,.4904;-3.8508,-2.5479,-1.9169;5.1316,-.8081,1.8245;-4.1737,2.3579,.9868;-.7241,-1.6954,3.1245;-.0651,-1.8383,-2.8749;-.2206,-4.5159,.1704;-.4564,-3.4513,1.4569;1.0622,-4.0008,1.062;.2883,2.2664,-2.6317;-.4788,1.9963,-1.1817;.1429,.7136,-2.042;5.609,2.4182,.9298;6.0711,1.5904,2.2763;4.458,1.8811,1.992;-4.8319,3.8924,-.3065;-3.1714,3.7313,-.1453;-4.0911,4.4684,1.0531;1.4015,-1.508,1.3925;-1.3008,.1432,-.4319;-.4518,.118,1.9384;1.2064,-2.712,-.8623;-2.495,-2.551,.2914;-1.1453,-3.301,-1.6047;1.007,1.3628,.9506;1.7592,2.8642,-.7868;3.7837,-.6044,-.4693;2.835,2.139,-2.8779;2.5499,.4384,-2.4922;4.8956,.9937,-1.9761;4.3948,2.3626,-.9802;6.1158,.2262,.1951;-4.3727,.263,2.3469;-3.4216,-1.2098,2.2194;-4.6567,-.8536,.983;-4.7346,-2.1447,-2.4135;-4.1628,-3.2939,-1.1745;-3.215,-3.0314,-2.6681;5.0889,-1.76,1.2906;4.2364,-.7176,2.4444;6.0145,-.8253,2.4686;-5.1152,1.8936,.6966;-4.1547,2.4688,2.0716; Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.21179999999976 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;7;8;9;10;11;1;2;3;4;5;6;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/rA:67nO0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1426,-.3109,-.286;-3.1969,-1.4415,-1.2967;-1.0903,-1.8357,2.2391;2.9077,.8341,.7569;-.5966,-1.3966,-2.1977;-2.1283,2.1626,-.2156;-2.866,.27,.8567;.1639,-3.7066,.6671;.3164,1.6984,-1.78;5.3532,1.6438,1.5484;-4.0789,3.7155,.3621;.6377,-1.2687,.6427;-1.7408,-.5,.3201;-.6482,-.7878,1.3601;.3367,-2.5059,-.2366;-2.152,-1.785,-.4186;-.902,-2.3255,-1.1663;1.638,.9316,.1697;1.6549,1.8221,-1.094;3.9868,.4108,-.1098;2.7742,1.4189,-2.0576;4.1113,1.3547,-1.3051;5.2163,.3238,.806;-3.9005,-.4205,1.6429;-2.9601,1.558,.4904;-3.8508,-2.5479,-1.9169;5.1316,-.8081,1.8245;-4.1737,2.3579,.9868;-.7241,-1.6954,3.1245;-.0651,-1.8383,-2.8749;-.2206,-4.5159,.1704;-.4564,-3.4513,1.4569;1.0622,-4.0008,1.062;.2883,2.2664,-2.6317;-.4788,1.9963,-1.1817;.1429,.7136,-2.042;5.609,2.4182,.9298;6.0711,1.5904,2.2763;4.458,1.8811,1.992;-4.8319,3.8924,-.3065;-3.1714,3.7313,-.1453;-4.0911,4.4684,1.0531;1.4015,-1.508,1.3925;-1.3008,.1432,-.4319;-.4518,.118,1.9384;1.2064,-2.712,-.8623;-2.495,-2.551,.2914;-1.1453,-3.301,-1.6047;1.007,1.3628,.9506;1.7592,2.8642,-.7868;3.7837,-.6044,-.4693;2.835,2.139,-2.8779;2.5499,.4384,-2.4922;4.8956,.9937,-1.9761;4.3948,2.3626,-.9802;6.1158,.2262,.1951;-4.3727,.263,2.3469;-3.4216,-1.2098,2.2194;-4.6567,-.8536,.983;-4.7346,-2.1447,-2.4135;-4.1628,-3.2939,-1.1745;-3.215,-3.0314,-2.6681;5.0889,-1.76,1.2906;4.2364,-.7176,2.4444;6.0145,-.8253,2.4686;-5.1152,1.8936,.6966;-4.1547,2.4688,2.0716; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 4 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 12 18 16 26 14 29 18 20 17 30 25 13 24 25 15 31 32 33 19 34 35 36 23 37 38 39 28 40 41 42 14 15 43 14 16 44 45 17 46 17 47 48 19 49 21 50 22 23 51 22 52 53 54 55 27 56 57 58 59 28 60 61 62 63 64 65 66 67 1.4265 1.4131 1.4075 1.427 1.4374 0.9684 1.4023 1.4473 1.4212 0.9676 1.2474 1.4653 1.4714 1.3424 1.5127 1.0244 1.0362 1.0244 1.5091 1.0242 1.0387 1.0337 1.5207 1.0236 1.0237 1.0269 1.4974 1.0225 1.0398 1.022 1.549 1.5473 1.0968 1.5357 1.5382 1.0829 1.0925 1.5592 1.091 1.5536 1.0993 1.0968 1.5461 1.0926 1.531 1.0914 1.5282 1.5355 1.0959 1.5356 1.0932 1.0957 1.0935 1.0963 1.525 1.0917 1.0889 1.0884 1.0931 1.5359 1.091 1.0977 1.0966 1.0922 1.0926 1.0931 1.0892 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 16 14 18 17 13 13 24 15 15 15 31 31 32 19 19 19 34 34 35 23 23 23 37 37 38 28 28 28 40 40 41 1 1 1 14 14 15 7 7 7 14 14 16 3 3 3 12 12 13 8 8 8 12 12 17 2 2 2 13 13 17 5 5 5 15 15 16 1 1 1 4 4 19 9 9 9 18 18 21 4 4 4 22 22 23 19 19 19 22 22 52 20 20 20 21 21 54 10 10 10 20 20 27 7 7 7 57 57 58 6 6 7 2 2 2 60 60 61 23 23 23 63 63 64 11 11 11 25 25 66 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 26 29 20 30 24 25 25 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 15 43 15 43 43 14 16 44 16 44 44 12 13 45 13 45 45 12 17 46 17 46 46 13 17 47 17 47 47 15 16 48 16 48 48 4 19 49 19 49 49 18 21 50 21 50 50 22 23 51 23 51 51 22 52 53 52 53 53 21 54 55 54 55 55 20 27 56 27 56 56 57 58 59 58 59 59 7 28 28 60 61 62 61 62 62 63 64 65 64 65 65 25 66 67 66 67 67 120.2992 114.9701 109.7045 116.4044 109.1209 119.2756 117.2661 123.1438 112.3473 109.1626 110.9794 109.8471 106.8059 107.5709 110.9108 113.1848 110.0092 107.3926 108.2406 106.8963 112.592 111.4058 109.4518 107.0939 107.7033 108.4347 112.5231 105.8153 112.6506 108.7225 107.8122 109.2203 112.7595 103.6362 110.1865 110.4849 109.2187 110.4613 113.3808 114.1797 104.7262 111.0275 107.0094 105.7448 108.1905 109.389 109.6356 109.5822 110.6919 109.3294 108.5017 110.9313 106.4832 113.6315 108.7767 108.2538 107.1092 112.4548 109.959 107.8585 110.815 108.6332 109.73 107.1421 109.8138 113.109 108.1579 108.8619 113.0374 104.2774 112.0273 111.8654 104.5433 111.2929 108.3406 109.9249 106.9163 111.7617 108.7181 111.0209 110.3938 104.8576 109.215 115.8672 109.3075 106.955 109.8289 109.847 109.6094 110.293 109.5789 107.6507 109.77 109.5412 110.9217 109.7377 109.387 107.4473 108.3071 108.8576 106.0608 113.3208 109.3338 110.6752 110.8433 108.294 110.4673 107.6717 109.8208 109.6818 124.9422 117.2195 117.835 106.407 111.2971 111.9574 109.196 108.716 109.1739 108.822 111.2801 111.1272 108.5067 107.8113 109.1932 106.698 109.2695 108.7621 112.0158 111.1435 108.8738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 18 12 12 12 26 26 26 16 16 16 29 29 29 20 20 20 18 18 18 30 30 30 24 24 24 25 25 25 13 13 13 25 25 25 13 13 24 24 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 1 1 1 15 15 15 43 43 43 1 1 1 14 14 14 43 43 43 7 7 7 16 16 16 44 44 44 7 7 7 14 14 14 44 44 44 8 8 8 12 12 12 46 46 46 2 2 2 13 13 13 47 47 47 1 1 1 4 4 4 49 49 49 9 9 9 18 18 18 50 50 50 4 4 4 23 23 23 51 51 51 4 4 4 22 22 22 51 51 51 19 19 19 52 52 52 53 53 53 10 10 10 20 20 20 56 56 56 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 12 12 12 18 18 18 16 16 16 26 26 26 14 14 14 18 18 18 20 20 20 17 17 17 13 13 13 13 13 13 24 24 24 24 24 24 25 25 25 25 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 14 15 43 4 19 49 13 17 47 60 61 62 12 13 45 1 19 49 22 23 51 15 16 48 14 16 44 14 16 44 57 58 59 57 58 59 6 28 6 28 12 17 46 12 17 46 12 17 46 18 21 50 18 21 50 18 21 50 20 27 56 20 27 56 20 27 56 25 66 67 25 66 67 25 66 67 3 13 45 3 13 45 3 13 45 8 17 46 8 17 46 8 17 46 3 12 45 3 12 45 3 12 45 2 17 47 2 17 47 2 17 47 5 16 48 5 16 48 5 16 48 5 15 48 5 15 48 5 15 48 9 21 50 9 21 50 9 21 50 22 52 53 22 52 53 22 52 53 21 54 55 21 54 55 21 54 55 10 27 56 10 27 56 10 27 56 20 54 55 20 54 55 20 54 55 63 64 65 63 64 65 63 64 65 11 66 67 11 66 67 65.7886 -174.7199 -56.5266 75.7025 -162.5743 -42.0987 -170.5832 71.096 -50.0957 169.9803 51.1207 -71.3754 93.1612 -147.5213 -27.6448 63.8766 -53.4725 -174.026 57.4492 -177.0869 -62.7583 78.1598 -158.6811 -40.599 -79.6635 48.8448 164.0311 106.5726 -124.9191 -9.7328 152.8894 34.986 -85.1476 -33.7326 -151.6359 88.2304 -3.7571 176.9222 -177.2594 3.4199 168.4985 43.0087 -74.566 46.3937 -79.0961 163.3292 -72.0005 162.5097 44.9349 -179.3379 -56.9517 63.6488 59.882 -177.7318 -57.1313 -59.6195 62.7667 -176.6328 -68.3179 168.065 48.949 171.346 47.7289 -71.3871 51.4344 -72.1826 168.7014 113.3416 -7.9546 -126.6837 -5.254 -126.5502 114.7206 -124.5258 114.178 -4.5511 178.4167 59.2213 -61.4363 62.9713 -56.2241 -176.8817 -58.7258 -177.9213 61.4211 164.3805 -71.7284 48.9267 -74.5829 49.3083 169.9634 46.3777 170.2688 -69.076 76.0461 -165.4994 -44.0183 -54.0654 64.3891 -174.1297 -169.0015 -50.5469 70.9342 47.3821 168.6505 -72.5591 177.0725 -61.6591 57.1313 -67.2062 54.0621 172.8526 -166.8992 73.5311 -47.1237 70.5391 -49.0307 -169.6855 -50.4099 -169.9796 69.3656 50.1965 171.2423 -68.5037 -67.6822 53.3636 173.6176 172.1436 -66.8106 53.4434 48.6922 -72.5671 164.5404 171.1871 49.9279 -72.9646 -72.2742 166.4666 43.574 -172.0853 66.4404 -51.646 -51.7482 -173.2225 68.6911 69.8243 -51.65 -169.7363 -56.5761 -177.1316 64.4244 -175.5419 63.9026 -54.5414 63.5758 -56.9797 -175.4237 -52.4199 68.4685 -167.5646 69.5381 -169.5735 -45.6065 -168.3229 -47.4345 76.5324 55.3023 175.7388 -66.6188 176.5091 -63.0544 54.588 -65.1554 55.281 172.9234 -176.9113 63.5742 -58.3459 62.5116 -57.0029 -178.923 -60.7203 179.7652 57.8452 4.4464 123.9801 -113.9813 -176.1799 -56.6462 65.3925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00080 0.00199 0.00234 0.00270 0.00301 0.00305 0.00413 0.00452 0.00459 0.00463 0.00601 0.00655 0.00724 0.00762 0.00821 0.00852 0.00991 0.01096 0.01257 0.01942 0.02181 0.02210 0.02370 0.02515 0.02584 0.03640 0.03856 0.03920 0.03953 0.03970 0.04137 0.04243 0.04268 0.04304 0.04357 0.04440 0.04546 0.04577 0.04678 0.04715 0.04725 0.04735 0.04809 0.04830 0.04848 0.04907 0.04943 0.04997 0.05025 0.05120 0.05178 0.05298 0.05394 0.05512 0.05573 0.05645 0.05668 0.05709 0.05954 0.06144 0.06217 0.06258 0.06340 0.06467 0.06644 0.06744 0.07075 0.07236 0.07709 0.07926 0.08045 0.08351 0.08551 0.08728 0.08821 0.09041 0.09539 0.09897 0.10620 0.11259 0.11758 0.11925 0.12223 0.12249 0.12720 0.12795 0.12866 0.12935 0.13033 0.13237 0.13480 0.13920 0.14223 0.14831 0.14995 0.15071 0.15392 0.15661 0.15903 0.16194 0.16335 0.16363 0.16637 0.16932 0.17187 0.17469 0.17723 0.17844 0.18356 0.18452 0.18659 0.19404 0.19604 0.19731 0.20257 0.20404 0.20630 0.20946 0.21358 0.21775 0.22070 0.22296 0.23337 0.23375 0.24147 0.25000 0.25412 0.25568 0.26053 0.26472 0.26638 0.27265 0.27706 0.28101 0.29027 0.29436 0.29784 0.30483 0.30783 0.31706 0.32209 0.32365 0.32427 0.32735 0.32850 0.32878 0.33189 0.33426 0.33569 0.33585 0.33656 0.33931 0.34245 0.34315 0.34383 0.34408 0.34480 0.34562 0.34562 0.34675 0.34713 0.34891 0.35018 0.35126 0.35289 0.35569 0.35680 0.35979 0.36112 0.36560 0.36918 0.37342 0.37721 0.38088 0.39031 0.39182 0.39452 0.40283 0.41777 0.42514 0.43140 0.43560 0.43598 0.43629 0.43991 0.44052 0.44469 0.46570 0.47236 0.52011 0.52356 0.58557 0.74084 0.81709 Angle between quadratic step and forces= 76.69 degrees. 1 2 0.00000709 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 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 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 2.69570 2.67034 2.65976 2.69655 2.71634 1.83004 2.65000 2.73503 2.68568 1.82845 2.35720 2.76895 2.78062 2.53672 2.85866 1.93592 1.95812 1.93585 2.85174 1.93540 1.96288 1.95350 2.87362 1.93429 1.93451 1.94049 2.82975 1.93215 1.96500 1.93130 2.92725 2.92400 2.07261 2.90196 2.90677 2.04636 2.06445 2.94654 2.06172 2.93588 2.07746 2.07261 2.92169 2.06480 2.89316 2.06253 2.88783 2.90164 2.07101 2.90187 2.06585 2.07063 2.06638 2.07167 2.88189 2.06305 2.05764 2.05683 2.06570 2.90234 2.06162 2.07438 2.07221 2.06400 2.06478 2.06557 2.05833 2.06081 2.09962 2.00661 1.91470 2.03164 1.90452 2.08175 2.04668 2.14926 1.96083 1.90525 1.93696 1.91719 1.86411 1.87747 1.93576 1.97545 1.92002 1.87435 1.88916 1.86569 1.96510 1.94440 1.91029 1.86914 1.87978 1.89254 1.96390 1.84683 1.96612 1.89757 1.88168 1.90625 1.96802 1.80879 1.92312 1.92833 1.90623 1.92791 1.97887 1.99281 1.82782 1.93780 1.86767 1.84560 1.88828 1.90920 1.91350 1.91257 1.93194 1.90816 1.89371 1.93612 1.85848 1.98324 1.89851 1.88938 1.86941 1.96271 1.91915 1.88249 1.93409 1.89601 1.91515 1.86998 1.91661 1.97412 1.88771 1.90000 1.97288 1.81998 1.95524 1.95242 1.82462 1.94243 1.89090 1.91855 1.86604 1.95061 1.89749 1.93768 1.92674 1.83011 1.90616 2.02226 1.90778 1.86672 1.91688 1.91719 1.91304 1.92498 1.91251 1.87886 1.91585 1.91185 1.93595 1.91528 1.90916 1.87531 1.89031 1.89992 1.85111 1.97782 1.90824 1.93165 1.93458 1.89009 1.92802 1.87923 1.91673 1.91431 2.18065 2.04587 2.05661 1.85715 1.94250 1.95403 1.90583 1.89745 1.90544 1.89930 1.94220 1.93954 1.89380 1.88166 1.90578 1.86223 1.90711 1.89826 1.95504 1.93982 1.90021 1.14823 -3.04944 -0.98658 1.32126 -2.83746 -0.73476 -2.97724 1.24086 -0.87434 2.96672 0.89222 -1.24574 1.62597 -2.57473 -0.48249 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1.90544 1.89930 1.94220 1.93953 1.89380 1.88166 1.90578 1.86223 1.90711 1.89826 1.95505 1.93982 1.90020 1.14823 -3.04944 -0.98657 1.32125 -2.83746 -0.73477 -2.97723 1.24086 -0.87433 2.96671 0.89222 -1.24574 1.62597 -2.57473 -0.48249 1.11486 -0.93327 -3.03732 1.00267 -3.09075 -1.09534 1.36414 -2.76951 -0.70859 -1.39039 0.85250 2.86288 1.86005 -2.18025 -0.16986 2.66841 0.61061 -1.48612 -0.58876 -2.64656 1.53990 -0.06558 3.08787 -3.09376 0.05969 2.94088 0.75067 -1.30140 0.80974 -1.38047 2.85065 -1.25662 2.83635 0.78429 -3.13003 -0.99399 1.11089 1.04515 -3.10200 -0.99712 -1.04055 1.09549 -3.08282 -1.19238 2.93328 0.85431 2.99054 0.83302 -1.24595 0.89770 -1.25983 2.94439 1.97820 -0.13882 -2.21103 -0.09169 -2.20871 2.00226 -2.17337 1.99279 -0.07942 3.11395 1.03360 -1.07227 1.09905 -0.98130 -3.08717 -1.02496 -3.10532 1.07200 2.86898 -1.25189 0.85393 -1.30172 0.86059 2.96642 0.80944 2.97175 -1.20560 1.32726 -2.88851 -0.76826 -0.94362 1.12380 -3.03914 -2.94963 -0.88221 1.23803 0.82698 2.94351 -1.26639 3.09050 -1.07615 0.99713 -1.17297 0.94357 3.01685 -2.91294 1.28336 -0.82246 1.23114 -0.85574 -2.96157 -0.87982 -2.96670 1.21066 0.87609 2.98874 -1.19562 -1.18128 0.93137 3.03020 3.00447 -1.16607 0.93276 0.84984 -1.26654 2.87177 2.98778 0.87140 -1.27348 -1.26142 2.90539 0.76051 -3.00345 1.15960 -0.90139 -0.90318 -3.02330 1.19889 1.21867 -0.90146 -2.96246 -0.98744 -3.09153 1.12442 -3.06379 1.11531 -0.95193 1.10961 -0.99448 -3.06172 -0.91490 1.19500 -2.92456 1.21367 -2.95961 -0.79599 -2.93779 -0.82789 1.33574 0.96521 3.06722 -1.16272 3.08067 -1.10051 0.95274 -1.13717 0.96484 3.01808 -3.08769 1.10957 -1.01833 1.09103 -0.99490 -3.12280 -1.05977 3.13749 1.00958 0.07760 2.16386 -1.98935 -3.07492 -0.98866 1.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000043 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.826603e-11 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 12 18 16 26 14 29 18 20 17 30 25 13 24 25 15 31 32 33 19 34 35 36 23 37 38 39 28 40 41 42 14 15 43 14 16 44 45 17 46 17 47 48 19 49 21 50 22 23 51 22 52 53 54 55 27 56 57 58 59 28 60 61 62 63 64 65 66 67 1.4265 1.4131 1.4075 1.427 1.4374 0.9684 1.4023 1.4473 1.4212 0.9676 1.2474 1.4653 1.4714 1.3424 1.5127 1.0244 1.0362 1.0244 1.5091 1.0242 1.0387 1.0337 1.5207 1.0236 1.0237 1.0269 1.4974 1.0225 1.0398 1.022 1.549 1.5473 1.0968 1.5357 1.5382 1.0829 1.0925 1.5592 1.091 1.5536 1.0993 1.0968 1.5461 1.0926 1.531 1.0914 1.5282 1.5355 1.0959 1.5356 1.0932 1.0957 1.0935 1.0963 1.525 1.0917 1.0889 1.0884 1.0931 1.5359 1.091 1.0977 1.0966 1.0922 1.0926 1.0931 1.0892 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 16 14 18 17 13 13 24 15 15 15 31 31 32 19 19 19 34 34 35 23 23 23 37 37 38 28 28 28 40 40 41 1 1 1 14 14 15 7 7 7 14 14 16 3 3 3 12 12 13 8 8 8 12 12 17 2 2 2 13 13 17 5 5 5 15 15 16 1 1 1 4 4 19 9 9 9 18 18 21 4 4 4 22 22 23 19 19 19 22 22 52 20 20 20 21 21 54 10 10 10 20 20 27 7 7 7 57 57 58 6 6 7 2 2 2 60 60 61 23 23 23 63 63 64 11 11 11 25 25 66 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 26 29 20 30 24 25 25 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 15 43 15 43 43 14 16 44 16 44 44 12 13 45 13 45 45 12 17 46 17 46 46 13 17 47 17 47 47 15 16 48 16 48 48 4 19 49 19 49 49 18 21 50 21 50 50 22 23 51 23 51 51 22 52 53 52 53 53 21 54 55 54 55 55 20 27 56 27 56 56 57 58 59 58 59 59 7 28 28 60 61 62 61 62 62 63 64 65 64 65 65 25 66 67 66 67 67 120.2992 114.9701 109.7045 116.4044 109.1209 119.2756 117.2661 123.1438 112.3473 109.1626 110.9794 109.8471 106.8059 107.5709 110.9108 113.1848 110.0092 107.3926 108.2406 106.8963 112.592 111.4058 109.4518 107.0939 107.7033 108.4347 112.5231 105.8153 112.6506 108.7225 107.8122 109.2203 112.7595 103.6362 110.1865 110.4849 109.2187 110.4613 113.3808 114.1797 104.7262 111.0275 107.0094 105.7448 108.1905 109.389 109.6356 109.5822 110.6919 109.3294 108.5017 110.9313 106.4832 113.6315 108.7767 108.2538 107.1092 112.4548 109.959 107.8585 110.815 108.6332 109.73 107.1421 109.8138 113.109 108.1579 108.8619 113.0374 104.2774 112.0273 111.8654 104.5433 111.2929 108.3406 109.9249 106.9163 111.7617 108.7181 111.0209 110.3938 104.8576 109.215 115.8672 109.3075 106.955 109.8289 109.847 109.6094 110.293 109.5789 107.6507 109.77 109.5412 110.9217 109.7377 109.387 107.4473 108.3071 108.8576 106.0608 113.3208 109.3338 110.6752 110.8433 108.294 110.4673 107.6717 109.8208 109.6818 124.9422 117.2195 117.835 106.407 111.2971 111.9574 109.196 108.716 109.1739 108.822 111.2801 111.1272 108.5067 107.8113 109.1932 106.698 109.2695 108.7621 112.0158 111.1435 108.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 12 26 26 26 16 16 16 29 29 29 20 20 20 18 18 18 30 30 30 24 24 24 25 25 25 13 13 13 25 25 25 13 13 24 24 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 1 1 1 15 15 15 43 43 43 1 1 1 14 14 14 43 43 43 7 7 7 16 16 16 44 44 44 7 7 7 14 14 14 44 44 44 8 8 8 12 12 12 46 46 46 2 2 2 13 13 13 47 47 47 1 1 1 4 4 4 49 49 49 9 9 9 18 18 18 50 50 50 4 4 4 23 23 23 51 51 51 4 4 4 22 22 22 51 51 51 19 19 19 52 52 52 53 53 53 10 10 10 20 20 20 56 56 56 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 12 12 12 18 18 18 16 16 16 26 26 26 14 14 14 18 18 18 20 20 20 17 17 17 13 13 13 13 13 13 24 24 24 24 24 24 25 25 25 25 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 14 15 43 4 19 49 13 17 47 60 61 62 12 13 45 1 19 49 22 23 51 15 16 48 14 16 44 14 16 44 57 58 59 57 58 59 6 28 6 28 12 17 46 12 17 46 12 17 46 18 21 50 18 21 50 18 21 50 20 27 56 20 27 56 20 27 56 25 66 67 25 66 67 25 66 67 3 13 45 3 13 45 3 13 45 8 17 46 8 17 46 8 17 46 3 12 45 3 12 45 3 12 45 2 17 47 2 17 47 2 17 47 5 16 48 5 16 48 5 16 48 5 15 48 5 15 48 5 15 48 9 21 50 9 21 50 9 21 50 22 52 53 22 52 53 22 52 53 21 54 55 21 54 55 21 54 55 10 27 56 10 27 56 10 27 56 20 54 55 20 54 55 20 54 55 63 64 65 63 64 65 63 64 65 11 66 67 11 66 65.7886 -174.7199 -56.5266 75.7025 -162.5743 -42.0987 -170.5832 71.096 -50.0957 169.9803 51.1207 -71.3754 93.1612 -147.5213 -27.6448 63.8766 -53.4725 -174.026 57.4492 -177.0869 -62.7583 78.1598 -158.6811 -40.599 -79.6635 48.8448 164.0311 106.5726 -124.9191 -9.7328 152.8894 34.986 -85.1476 -33.7326 -151.6359 88.2304 -3.7571 176.9222 -177.2594 3.4199 168.4985 43.0087 -74.566 46.3937 -79.0961 163.3292 -72.0005 162.5097 44.9349 -179.3379 -56.9517 63.6488 59.882 -177.7318 -57.1313 -59.6195 62.7667 -176.6328 -68.3179 168.065 48.949 171.346 47.7289 -71.3871 51.4344 -72.1826 168.7014 113.3416 -7.9546 -126.6837 -5.254 -126.5502 114.7206 -124.5258 114.178 -4.5511 178.4167 59.2213 -61.4363 62.9713 -56.2241 -176.8817 -58.7258 -177.9213 61.4211 164.3805 -71.7284 48.9267 -74.5829 49.3083 169.9634 46.3777 170.2688 -69.076 76.0461 -165.4994 -44.0183 -54.0654 64.3891 -174.1297 -169.0015 -50.5469 70.9342 47.3821 168.6505 -72.5591 177.0725 -61.6591 57.1313 -67.2062 54.0621 172.8526 -166.8992 73.5311 -47.1237 70.5391 -49.0307 -169.6855 -50.4099 -169.9796 69.3656 50.1965 171.2423 -68.5037 -67.6822 53.3636 173.6176 172.1436 -66.8106 53.4434 48.6922 -72.5671 164.5404 171.1871 49.9279 -72.9646 -72.2742 166.4666 43.574 -172.0853 66.4404 -51.646 -51.7482 -173.2225 68.6911 69.8243 -51.65 -169.7363 -56.5761 -177.1316 64.4244 -175.5419 63.9026 -54.5414 63.5758 -56.9797 -175.4237 -52.4199 68.4685 -167.5646 69.5381 -169.5735 -45.6065 -168.3229 -47.4345 76.5324 55.3023 175.7388 -66.6188 176.5091 -63.0544 54.588 -65.1554 55.281 172.9234 -176.9113 63.5742 -58.3459 62.5116 -57.0029 -178.923 -60.7203 179.7652 57.8452 4.4464 123.9801 -113.9813 -176.1799 -56.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 67 67 67 1.00e+00 60 T 0.2473940 0.1162946 0.1004915 1 -1395.85648269 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 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 204 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 201 vectors produced by pass 0 Test12= 5.56D-14 1.00D-09 XBig12= 1.48D+02 4.60D+00. AX will form 96 AO Fock derivatives at one time. 201 vectors produced by pass 1 Test12= 5.56D-14 1.00D-09 XBig12= 1.23D+01 6.18D-01. 201 vectors produced by pass 2 Test12= 5.56D-14 1.00D-09 XBig12= 9.31D-02 2.49D-02. 201 vectors produced by pass 3 Test12= 5.56D-14 1.00D-09 XBig12= 2.05D-04 7.85D-04. 201 vectors produced by pass 4 Test12= 5.56D-14 1.00D-09 XBig12= 2.56D-07 3.15D-05. 93 vectors produced by pass 5 Test12= 5.56D-14 1.00D-09 XBig12= 2.38D-10 8.79D-07. 3 vectors produced by pass 6 Test12= 5.56D-14 1.00D-09 XBig12= 1.85D-13 3.35D-08. 1 vectors produced by pass 7 Test12= 5.56D-14 1.00D-09 XBig12= 1.87D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1102 with 204 vectors. Isotropic polarizability for W= 0.000000 286.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT45947.600S 2025-11-18T14:36:42.000 -19.17637 -14.48249 -14.47979 -14.47894 -14.47081 -14.41625 -10.34509 -10.33871 -10.29664 -10.29350 -10.28946 -10.28856 -10.28837 -10.28501 -10.28469 -10.28240 -10.27613 -10.26375 -10.23978 -10.23917 -10.22469 -10.21984 -10.20820 -1.12573 -1.09554 -1.08126 -1.07166 -1.06614 -1.05162 -1.02906 -1.02390 -1.02237 -1.01859 -0.98236 -0.86287 -0.84416 -0.83195 -0.80663 -0.78619 -0.77231 -0.76956 -0.74084 -0.71595 -0.70112 -0.69059 -0.68416 -0.65643 -0.65127 -0.63741 -0.62062 -0.61233 -0.61165 -0.61014 -0.60959 -0.60526 -0.59860 -0.59708 -0.59106 -0.58584 -0.57223 -0.56121 -0.55112 -0.54162 -0.53577 -0.53246 -0.52708 -0.52412 -0.52026 -0.51432 -0.50707 -0.49970 -0.49322 -0.48280 -0.47986 -0.47762 -0.46490 -0.46035 -0.45335 -0.44847 -0.44422 -0.44171 -0.44013 -0.43059 -0.42639 -0.42548 -0.41625 -0.41418 -0.41173 -0.40521 -0.40461 -0.39575 -0.39229 -0.38680 -0.38278 -0.37585 -0.37177 -0.35877 -0.34375 -0.33651 -0.32553 -0.31630 -0.31543 -0.31024 -0.28509 -0.28201 -0.02692 0.00670 0.01748 0.02120 0.02850 0.04058 0.04292 0.05252 0.06331 0.06760 0.06905 0.07014 0.07287 0.08028 0.08090 0.08446 0.09382 0.09620 0.09738 0.10161 0.10381 0.11078 0.11435 0.11608 0.12045 0.12528 0.12730 0.13036 0.13152 0.13618 0.14051 0.14125 0.14490 0.14584 0.14857 0.15019 0.15657 0.15794 0.15903 0.16492 0.16641 0.16928 0.17263 0.17685 0.17980 0.18222 0.18533 0.19107 0.19516 0.19734 0.20174 0.20564 0.20848 0.21326 0.21593 0.21857 0.22537 0.23238 0.23413 0.24080 0.24585 0.25173 0.25598 0.26768 0.27185 0.28224 0.30566 0.30978 0.37314 0.43976 0.44656 0.45645 0.46303 0.46520 0.46773 0.47694 0.48088 0.48407 0.49482 0.49842 0.50088 0.50748 0.50903 0.51717 0.51862 0.52710 0.53265 0.53346 0.54534 0.55602 0.56096 0.56974 0.57402 0.57905 0.58513 0.58738 0.59455 0.59729 0.60120 0.60377 0.61076 0.61733 0.62577 0.63520 0.64141 0.64354 0.64653 0.65898 0.67546 0.68417 0.68506 0.69321 0.70015 0.70932 0.71624 0.72182 0.72415 0.73029 0.73390 0.73953 0.74241 0.75243 0.75687 0.76082 0.76261 0.76920 0.77158 0.77654 0.77986 0.78051 0.78233 0.78960 0.79212 0.79885 0.80359 0.80713 0.80868 0.81539 0.82230 0.82404 0.82897 0.83247 0.83490 0.84259 0.84762 0.85056 0.85248 0.85701 0.86323 0.86383 0.87357 0.87511 0.87976 0.88181 0.88568 0.89459 0.89644 0.89863 0.90517 0.90733 0.91226 0.92342 0.92686 0.93686 0.94383 0.95840 0.95873 0.96098 0.96989 0.97574 0.98063 1.00223 1.01338 1.01846 1.04001 1.04908 1.05151 1.05833 1.07749 1.08453 1.09226 1.10109 1.11614 1.13130 1.13755 1.14349 1.14878 1.16157 1.16661 1.17555 1.19157 1.19525 1.20509 1.21430 1.23637 1.24561 1.25936 1.26744 1.28088 1.28473 1.28902 1.30502 1.31335 1.32136 1.32861 1.34274 1.36302 1.37715 1.38402 1.39017 1.40021 1.40446 1.40767 1.42960 1.43485 1.45279 1.46409 1.46617 1.48811 1.49325 1.50099 1.51303 1.52036 1.53448 1.53618 1.55508 1.57557 1.57585 1.59629 1.60253 1.60889 1.61067 1.63086 1.63569 1.64191 1.65088 1.65812 1.66001 1.67560 1.68173 1.68661 1.70010 1.70468 1.71483 1.72461 1.72718 1.73344 1.74110 1.74645 1.75372 1.76364 1.76820 1.77176 1.78150 1.78606 1.79245 1.79755 1.80070 1.80834 1.81700 1.81781 1.82691 1.83866 1.84310 1.85046 1.86281 1.87363 1.87635 1.88157 1.88739 1.89585 1.90037 1.90399 1.91402 1.92015 1.93307 1.93878 1.94498 1.94914 1.95806 1.96212 1.96546 1.97082 1.97709 1.98226 1.98392 1.98938 1.99228 2.00204 2.00700 2.01148 2.01887 2.02366 2.02607 2.03029 2.03552 2.04374 2.05021 2.05433 2.05990 2.06335 2.06863 2.07557 2.07929 2.08574 2.09221 2.09946 2.10663 2.10847 2.11462 2.12438 2.13028 2.13756 2.14992 2.15872 2.16297 2.16691 2.17136 2.17317 2.18461 2.18796 2.19086 2.19879 2.20647 2.21199 2.21833 2.22990 2.23282 2.23986 2.24625 2.25945 2.26798 2.27320 2.27734 2.28447 2.28985 2.30254 2.30604 2.31560 2.32394 2.32622 2.34680 2.34894 2.35334 2.35841 2.37299 2.38425 2.39325 2.39701 2.41811 2.42418 2.43070 2.44539 2.45939 2.47928 2.48499 2.49114 2.49765 2.51184 2.51417 2.52340 2.53326 2.54064 2.54736 2.55813 2.56779 2.57326 2.57932 2.58660 2.59051 2.60680 2.61018 2.61253 2.62618 2.63456 2.63707 2.64090 2.64221 2.65027 2.65388 2.65644 2.66064 2.66922 2.67431 2.67984 2.68069 2.68930 2.69752 2.70460 2.71085 2.71644 2.72045 2.72679 2.73643 2.73923 2.74640 2.75529 2.76065 2.77265 2.77741 2.78971 2.79504 2.79837 2.80152 2.81143 2.83186 2.83876 2.84518 2.84767 2.84970 2.86806 2.87201 2.88233 2.88627 2.88994 2.90520 2.91018 2.91085 2.91190 2.92493 2.93030 2.93156 2.94501 2.94942 2.96088 2.96511 2.96812 2.98835 2.99802 3.01935 3.02496 3.04974 3.05740 3.07367 3.09846 3.11456 3.12677 3.13751 3.14602 3.16903 3.18238 3.19174 3.20224 3.20546 3.22585 3.23056 3.27065 3.27212 3.29051 3.29225 3.30228 3.32174 3.33489 3.34470 3.34735 3.35878 3.36412 3.38268 3.38703 3.39415 3.41337 3.41754 3.42617 3.42874 3.42912 3.43312 3.43461 3.44249 3.44798 3.44904 3.45313 3.46494 3.47074 3.48204 3.49981 3.52565 3.57743 3.89206 3.98881 4.01588 4.05937 4.07871 4.09287 4.13364 4.16998 4.19851 4.27775 4.29911 4.34523 4.36658 4.42967 4.43995 4.45057 4.48212 4.51690 4.53971 4.59387 4.61192 4.65150 4.68067 4.73755 4.78129 4.79725 4.91391 5.00591 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 O O O O O O N N N N N 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 -0.538140 -0.510120 -0.563626 -0.526380 -0.544705 -0.577669 -0.445266 -0.535738 -0.570576 -0.519198 -0.529728 0.174807 0.046914 0.121078 -0.042119 0.197194 0.122350 0.417875 -0.036313 0.161141 -0.213612 -0.209938 -0.032451 -0.209099 0.653417 -0.088807 -0.336287 -0.182825 0.370659 0.358157 0.382529 0.378050 0.387217 0.377143 0.384885 0.374874 0.378874 0.382823 0.374987 0.387342 0.374935 0.386720 0.162367 0.126892 0.160990 0.203842 0.128415 0.152197 0.153907 0.197643 0.156328 0.157983 0.151350 0.154448 0.131356 0.195703 0.155872 0.168347 0.166816 0.135933 0.120234 0.122008 0.158271 0.151781 0.148144 0.227345 0.230457 4.00000 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 O O O O O O N N N N N C C C C C C C C C C C C C C C C C -0.538140 -0.510120 -0.192968 -0.526380 -0.186548 -0.577669 -0.445266 0.612057 0.566326 0.617486 0.619268 0.337174 0.173805 0.282068 0.161723 0.325609 0.274548 0.571782 0.161329 0.317469 0.095722 0.075866 0.163252 0.281936 0.653417 0.289368 0.121909 0.274976 4.00000 297.870 -0.382 297.627 -2.598 -10.422 263.208 304.041 4.019 321.820 -7.768 -13.447 294.767 -15.9763 -13.0298 -3.4214 0.0005 0.0008 0.0011 22.8022 37.5508 42.2047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9423 36.9931 42.0761 48.2059 62.3693 77.2955 81.3328 87.2150 92.9508 96.1620 98.5630 122.2852 126.8217 142.8522 163.9676 168.0403 181.1407 192.2242 197.1709 222.0287 224.2905 228.7059 248.6618 256.0550 257.9053 262.5296 278.8659 282.5987 285.5130 288.5364 297.4208 318.1888 320.4240 331.9304 333.9494 346.4883 349.3102 371.7555 386.6936 397.9992 415.0797 434.3298 453.8916 466.8603 493.2489 498.7375 516.7145 525.3335 557.7140 564.5770 574.7297 577.5824 615.9995 657.2453 658.9709 685.5988 739.2196 766.3905 787.3246 816.3146 836.0312 841.9189 879.4648 886.0773 909.6794 932.2495 942.9720 952.9689 968.1250 972.8298 978.8390 984.7011 991.0093 992.9605 1001.3572 1016.5050 1020.7358 1027.4035 1037.3085 1047.8520 1051.8145 1069.3984 1079.2176 1086.7488 1100.0751 1107.6097 1115.6463 1122.2244 1136.5741 1138.9716 1142.4606 1147.3232 1151.7319 1158.6228 1163.6635 1166.9587 1177.9036 1189.8116 1191.0197 1201.1518 1228.7828 1229.1980 1242.4831 1250.3930 1269.2174 1274.6051 1282.6406 1315.8465 1336.4457 1338.2608 1338.7233 1343.5509 1365.4034 1367.4421 1369.5826 1373.0202 1374.6873 1387.1858 1391.6351 1393.1525 1400.0563 1401.6063 1404.8419 1416.0167 1424.2080 1431.9382 1434.1792 1436.0008 1441.7691 1450.5435 1456.1171 1461.2991 1469.7438 1484.2374 1486.7242 1491.8190 1500.6234 1503.4020 1505.8595 1506.9035 1508.1290 1512.7831 1518.2434 1523.0843 1528.0375 1539.2350 1554.5010 1650.0431 1654.7795 1657.4634 1661.5616 1669.2280 1681.5534 1687.7696 1690.0304 1711.6169 3019.6266 3027.6947 3055.2440 3055.3767 3060.4872 3064.9109 3069.3615 3072.2444 3078.3885 3083.9134 3101.6565 3113.6453 3115.8533 3120.2609 3127.8861 3131.3158 3132.2066 3135.0346 3149.4240 3149.4471 3157.7488 3166.6638 3190.6055 3192.4524 3218.2135 3225.4953 3233.1250 3265.7543 3327.9878 3412.5855 3460.8251 3492.0704 3497.6714 3502.9293 3510.0534 3529.3049 3550.0769 3804.1888 3815.3560 4.0355 4.1102 4.0675 3.4437 3.4864 3.9303 3.0485 3.7892 3.3108 2.5869 2.5805 3.4822 1.3449 2.8840 3.0376 3.1414 3.2781 2.6930 1.7894 3.2962 3.2896 3.6419 1.6975 1.5008 1.1982 3.7591 1.2226 1.3998 2.8019 1.5710 1.6159 2.3909 2.8182 3.8637 3.5801 3.5049 3.0389 3.9778 3.1906 1.2047 1.8988 1.6138 3.7621 4.3283 4.0448 3.0930 3.4318 4.1435 2.7943 3.7708 4.0480 3.2627 4.7381 3.4155 4.3371 4.0664 3.9691 4.3151 3.2251 2.4968 4.0724 3.0451 2.2602 2.8857 2.3432 2.7097 1.6192 2.1610 1.6966 2.3499 1.5669 2.4496 3.2802 2.1782 3.3570 2.6571 1.7941 1.9280 3.3396 2.1456 2.2024 1.8800 2.8248 3.4789 2.2029 2.0930 1.4842 3.1112 2.5413 1.3347 1.3310 2.1572 2.3132 2.5054 2.0127 1.9482 1.3036 1.3495 1.5395 1.2145 1.6892 1.6951 1.8763 1.7518 2.2816 1.3709 1.4909 1.3984 1.4671 1.2470 1.1555 1.1895 1.4159 1.3342 1.2733 1.3612 1.2610 1.4126 1.3849 1.4541 1.3993 1.2808 1.3095 1.3914 1.4004 1.4146 1.3473 1.4625 1.4098 1.3021 1.3466 1.2908 1.2311 1.1313 1.1485 1.0919 1.1011 1.0528 1.0733 1.0906 1.1437 1.0484 1.2471 1.1603 1.1485 1.4442 1.1612 1.0400 1.1287 1.0404 1.0445 1.0411 1.0446 1.9485 1.0443 1.5109 1.0352 1.0824 1.0849 1.0691 1.0865 1.0640 1.0518 1.0639 1.0382 1.1054 1.0878 1.0875 1.0990 1.1025 1.0617 1.0900 1.0888 1.0910 1.1006 1.1034 1.1028 1.1005 1.1066 1.1060 1.0634 1.0795 1.0619 1.0613 1.0801 1.0360 1.0650 1.0611 1.0816 1.0884 1.0934 1.0931 1.0940 1.0674 1.0669 0.0009 0.0033 0.0042 0.0047 0.0080 0.0138 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