Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 70 70 (6D, 7F) 6-31G(d,p) UB3LYP 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 698.1771000000001 -3 4 AuxInfo=1/0/N:6;7;8;9;10;11;13;14;17;18;19;20;23;24;25;26;28;29;30;33;34;35;36;38;40;42;44;45;47;49;1;5;12;16;2;3;4;15;21;22;27;31;32;37;39;41;43;46;48;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70/rA:70nFeO0O0O0N0C0C0C0C0C0C0N0C0C0O0N0C0C0C0C0O0O0C0C0C0C0O0C0C0C0O0O0C0C0C0C0O0C0O0C0O0C0O0C0C0O0C0O0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-86.662,31.515,126.266;-85.455,30.469,124.957;-85.535,30.492,127.695;-85.541,33.234,126.376;-90.507,30.164,128.537;-86.254,34.396,126.339;-86.265,29.925,128.702;-87.642,30.147,128.703;-87.642,34.317,126.235;-86.101,29.937,123.876;-85.63,35.627,126.394;-90.48,34.255,125.987;-85.424,29.496,122.754;-86.499,28.524,130.638;-88.078,30.34,125.042;-90.379,29.834,123.813;-88.458,29.55,129.673;-85.694,29.122,129.67;-87.492,29.849,123.928;-86.392,36.793,126.366;-88.113,30.961,127.73;-88.171,33.076,126.144;-86.135,28.974,121.676;-87.494,28.885,121.728;-87.753,36.719,126.293;-87.846,28.742,130.639;-90.603,29.306,130.622;-89.941,29.705,129.663;-91.936,30.445,128.442;-92.526,30.094,127.076;-93.648,30.39,126.745;-91.693,29.387,126.314;-92.246,28.867,125.078;-91.827,29.719,123.881;-89.696,29.198,122.858;-88.211,29.313,122.852;-90.27,28.541,121.994;-92.491,31.093,123.894;-93.493,31.358,123.284;-92.228,31.913,128.763;-91.698,32.798,127.74;-92.582,33.423,126.966;-93.772,33.42,127.16;-91.916,34.12,125.784;-92.227,33.368,124.489;-91.791,31.985,124.587;-89.902,35.446,126.17;-90.553,36.478,126.325;-88.415,35.486,126.227;-89.864,30.297,127.769;-84.543,35.678,126.459;-89.843,33.471,126.002;-84.336,29.559,122.719;-86.07,27.878,131.404;-89.824,30.379,124.457;-84.616,28.961,129.67;-85.918,37.774,126.402;-85.621,28.63,120.779;-88.011,28.468,120.864;-88.316,37.652,126.287;-88.439,28.266,131.42;-92.368,29.784,129.193;-91.795,27.883,124.95;-93.327,28.962,125.181;-92.12,29.208,122.964;-93.309,32.044,128.726;-91.68,32.161,129.672;-92.275,35.147,125.714;-93.311,33.328,124.386;-91.621,33.812,123.699; g16 Output=ENT_small_opt.log NProcShared=64 Mem=64Gb Chk=ENT_small_opt.chk #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 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 19 20 20 23 23 24 24 25 25 26 27 29 29 29 30 30 32 33 33 33 34 34 35 35 38 38 40 40 40 41 42 42 44 44 45 45 45 47 47 2 3 4 10 7 6 28 29 50 9 11 8 18 17 21 22 49 13 19 20 51 44 47 52 23 53 18 26 54 19 34 35 55 26 28 56 36 25 57 24 58 36 59 49 60 61 28 30 40 62 31 32 33 34 63 64 38 65 36 37 39 46 41 66 67 42 43 44 45 68 46 69 70 48 49 2.0651 2.0877 2.0552 1.3671 1.3669 1.3638 1.3412 1.4595 1.0104 1.3941 1.3812 1.3948 1.3813 1.4011 1.3532 1.3521 1.4015 1.3826 1.3948 1.3932 1.0901 1.4565 1.3364 1.0103 1.3929 1.0904 1.3938 1.3645 1.09 1.3511 1.4542 1.3353 1.0098 1.4002 1.4911 1.09 1.4007 1.365 1.0901 1.3629 1.0896 1.4002 1.0898 1.401 1.0897 1.09 1.2317 1.5288 1.5308 1.0897 1.2067 1.3321 1.4505 1.5278 1.09 1.09 1.5261 1.0899 1.4895 1.2279 1.2026 1.3289 1.4528 1.0895 1.09 1.3308 1.2057 1.5253 1.5295 1.0902 1.4534 1.0896 1.0902 1.23 1.4886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 28 28 29 4 4 9 3 3 8 7 7 17 6 6 22 2 2 13 6 6 20 44 44 47 10 10 23 18 18 26 34 34 35 8 8 26 7 7 14 10 10 15 11 11 25 13 13 24 23 23 36 20 20 49 14 14 17 5 5 17 5 5 5 30 30 40 29 29 31 30 32 32 32 34 34 63 16 16 16 33 33 38 16 16 36 19 19 24 34 34 39 29 29 29 41 41 66 40 41 41 43 12 12 12 42 42 45 44 44 44 46 46 69 38 12 12 48 9 9 25 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 29 29 29 29 29 29 30 30 30 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 45 45 45 46 47 47 47 49 49 49 3 4 4 10 7 6 29 50 50 9 11 11 8 18 18 17 21 21 22 49 49 13 19 19 20 51 51 47 52 52 23 53 53 26 54 54 35 55 55 26 28 28 14 56 56 15 36 36 25 57 57 24 58 58 36 59 59 49 60 60 17 61 61 17 27 27 30 40 62 40 62 62 31 32 32 33 34 63 64 63 64 64 33 38 65 38 65 65 36 37 37 24 35 35 39 46 46 41 66 67 66 67 67 42 43 44 44 42 45 68 45 68 68 46 69 70 69 70 70 45 48 49 49 25 47 47 82.5396 97.9777 94.5179 114.9707 114.7849 115.2166 122.2577 114.4943 123.248 118.3101 121.4727 120.2161 117.5001 122.4567 120.0099 120.5069 116.0307 123.462 116.5225 120.1518 123.3256 122.3047 117.7971 119.898 119.8683 119.6398 120.4919 121.8756 123.4886 114.6358 119.8439 119.7484 120.4078 120.1395 120.9993 118.8612 120.3387 124.0644 115.5969 117.9658 122.0247 119.9546 119.8273 119.6519 120.5208 116.1272 120.4927 123.3532 120.0701 120.9757 118.9542 120.2609 120.9758 118.7633 121.4167 117.8901 120.6932 121.4241 117.9709 120.605 121.544 117.8909 120.5652 117.4457 122.5268 119.7121 113.0679 110.9626 103.0914 109.507 108.8754 111.1956 123.2037 113.0571 123.6932 116.0605 111.2929 105.4242 105.4457 107.3348 107.3015 120.0076 110.7213 111.2511 105.3926 112.0911 108.9048 108.1995 118.4292 121.2655 120.3023 118.0832 122.5625 119.351 123.8197 112.3088 123.7441 111.5265 107.3038 107.2874 105.3549 105.3799 119.9854 116.9545 124.1136 112.0404 123.833 111.3972 111.349 104.2582 110.0401 109.6608 109.9898 110.4732 107.4804 107.475 105.6572 105.6437 119.9644 116.4581 122.4171 117.4652 120.0878 118.2417 121.9217 119.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 3 1 1 1 1 1 1 29 29 50 50 28 28 28 50 50 50 4 4 11 11 4 4 9 9 3 3 18 18 3 3 8 8 7 7 21 21 6 6 22 22 2 2 19 19 2 2 13 13 6 6 51 51 47 47 47 52 52 52 44 44 52 52 10 10 53 53 26 26 54 54 18 18 54 54 35 35 35 55 55 55 34 34 55 55 8 8 28 28 8 8 26 26 10 10 15 15 11 11 57 57 13 13 58 58 23 23 59 59 20 20 60 60 5 5 40 40 62 62 5 5 5 30 30 30 62 62 62 29 31 30 30 30 32 32 32 63 63 63 64 64 64 16 16 33 33 65 65 16 16 37 37 34 39 29 66 67 40 40 41 41 41 43 43 43 12 12 12 42 42 42 68 68 68 44 69 70 12 12 48 48 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 38 38 40 40 40 41 41 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 45 45 45 47 47 47 47 2 2 3 3 4 4 10 10 7 7 6 6 28 28 28 28 29 29 29 29 29 29 9 9 9 9 11 11 11 11 8 8 8 8 18 18 18 18 17 17 17 17 49 49 49 49 13 13 13 13 19 19 19 19 20 20 20 20 44 44 44 44 44 44 47 47 47 47 23 23 23 23 18 18 18 18 26 26 26 26 34 34 34 34 34 34 35 35 35 35 26 26 26 26 28 28 28 28 36 36 36 36 25 25 25 25 24 24 24 24 36 36 36 36 49 49 49 49 30 30 30 30 30 30 40 40 40 40 40 40 40 40 40 32 32 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 36 36 36 36 46 46 41 41 41 42 42 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 49 49 49 49 10 10 7 7 6 6 13 19 8 18 9 11 17 27 17 27 30 40 62 30 40 62 22 49 22 49 20 51 20 51 17 21 17 21 14 56 14 56 26 28 26 28 25 47 25 47 23 53 23 53 15 36 15 36 25 57 25 57 42 45 68 42 45 68 48 49 48 49 24 58 24 58 7 56 7 56 17 61 17 61 33 38 65 33 38 65 36 37 36 37 14 61 14 61 5 27 5 27 24 35 24 35 49 60 49 60 36 59 36 59 19 35 19 35 9 47 9 47 31 32 31 32 31 32 41 66 67 41 66 67 41 66 67 33 33 34 63 64 16 38 65 16 38 65 16 38 65 39 46 39 46 39 46 19 24 19 24 45 45 42 42 42 43 44 12 45 68 12 45 68 46 69 70 46 69 70 46 69 70 38 38 38 9 25 9 25 137.2879 -129.1651 -133.8336 128.6933 137.5239 -139.3939 164.0004 -15.8413 -3.2565 174.6424 0.1045 -179.5035 -175.5892 10.8859 4.3855 -169.1394 -143.4814 93.0262 -26.0913 36.5461 -86.9463 153.9362 -1.6449 178.4273 177.9682 -1.9595 -179.4178 0.588 0.9816 -179.0127 177.3121 -2.9327 -0.6405 179.1147 -177.1821 2.7987 0.6656 -179.3535 0.6243 -176.6776 -179.1121 3.5861 1.5173 -177.6232 -178.4054 2.4541 -179.3931 0.6218 0.4453 -179.5398 1.8403 -179.9831 -178.0053 0.1713 0.4189 -179.6052 -179.5869 0.389 -112.0876 124.6606 6.1036 67.9022 -55.3496 -173.9065 8.1797 -173.8065 -171.8109 6.2029 -0.6047 179.4094 179.3802 -0.6057 -0.6994 179.3199 179.3167 -0.664 0.7082 -179.2625 -179.3076 0.7217 108.5105 -126.1412 -9.0988 -71.478 53.8703 170.9127 -178.2344 2.3917 1.7551 -177.6188 -0.6645 179.3054 176.6952 -3.3348 15.3193 -170.9658 -161.9301 11.7848 -0.6182 -179.9597 177.4219 -1.9197 -0.8486 179.1722 179.175 -0.8043 0.1421 -179.8389 -179.8717 0.1473 0.4645 179.8278 -179.555 -0.1917 -0.121 179.038 179.8577 -0.9833 -171.2859 11.0999 -46.9947 135.3911 74.7737 -102.8405 68.0046 -177.0957 -46.9154 -57.5068 57.3928 -172.4269 -177.8706 -62.971 67.2093 172.1213 -5.4793 101.3109 -142.6323 -14.7187 55.2582 -69.6153 170.6956 -59.6194 175.507 55.818 170.1424 45.2689 -74.4201 139.2708 -36.7563 -96.1488 87.8241 23.952 -152.0752 11.8645 -167.469 -168.7553 11.9112 170.7793 -5.2513 110.3818 -5.7151 -133.5264 8.9071 -169.826 -16.071 107.9244 -130.9621 165.1918 -70.8128 50.3006 66.7604 -178.4302 -48.03 -57.2629 57.5465 -172.0532 -178.179 -63.3697 67.0306 149.527 33.5742 -94.534 -6.7488 174.1241 171.3135 -7.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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2.49493 2.51607 2.60026 2.71847 1.93461 2.73320 2.63325 2.73270 2.64168 2.67389 2.50519 2.48561 2.68181 2.63283 2.69899 2.67149 2.05617 2.72194 2.60385 1.94363 2.66661 2.05479 2.66856 2.61239 2.05540 2.52403 2.72152 2.59569 1.93377 2.68553 2.80459 2.05648 2.66496 2.61154 2.05484 2.61749 2.05383 2.67790 2.04966 2.68279 2.05038 2.04976 2.35168 2.90900 2.88980 2.07187 2.29699 2.54353 2.73951 2.89584 2.06114 2.05983 2.91184 2.06629 2.81267 2.34725 2.29327 2.54998 2.73808 2.05789 2.06222 2.54418 2.29409 2.90906 2.88694 2.06710 2.74483 2.05941 2.06485 2.35308 2.79919 1.63992 1.58998 1.62542 1.94804 1.95473 2.00976 2.10018 2.01618 2.11571 2.03799 2.16150 2.08340 2.02952 2.18449 2.06913 2.09363 2.02024 2.16897 2.02239 2.07902 2.18158 2.17768 2.02180 2.08363 2.10750 2.07330 2.10236 2.06699 2.10672 1.99056 2.09471 2.08031 2.10797 2.10249 2.08490 2.09556 2.10379 2.11263 2.02541 2.07908 2.15153 2.04839 2.11054 2.06915 2.10333 2.00768 2.10223 2.17273 2.10006 2.08442 2.09855 2.10457 2.08371 2.09461 2.10843 2.11651 2.05800 2.10773 2.11834 2.05698 2.10639 2.12018 2.05638 2.03411 2.10948 2.13901 2.00845 1.97694 1.86028 1.88944 1.84308 1.87634 2.13446 1.97962 2.16910 2.04994 1.94750 1.84286 1.91023 1.90229 1.93047 1.92877 1.96129 1.99609 1.87461 1.94022 1.85782 1.82149 2.02798 2.11703 2.13764 2.06867 2.14793 2.06215 2.14017 1.96974 2.17324 1.88852 1.93987 1.92198 1.90803 1.87463 1.92913 2.06694 2.18128 1.95640 2.14498 1.99700 1.96815 1.89643 1.90738 1.82760 1.85665 1.91992 1.92867 1.91620 1.90617 1.87438 1.91770 2.05100 2.10293 2.03284 2.14693 2.08602 2.13583 2.05716 1.84456 -2.81173 -2.92070 1.76864 2.00160 -2.64050 3.09520 -0.03271 -0.02996 3.10114 -0.19412 2.97381 2.87094 -0.23459 0.06323 -3.04230 -1.69356 2.40288 0.34308 1.09491 -1.09183 3.13155 -0.03195 3.08959 3.08454 -0.07710 -3.13565 -0.00287 0.03292 -3.11748 3.02443 -0.08975 -0.10740 3.06160 -3.08601 0.03609 0.04488 -3.11620 0.10244 -2.93820 -3.06903 0.17352 0.07032 -2.97104 -3.09329 0.14853 -3.08656 0.03407 0.04090 -3.12165 -0.07656 3.03099 3.07794 -0.09770 0.01880 -3.14155 -3.11384 0.00900 -1.21785 2.87100 0.81716 1.38926 -0.80508 -2.85892 -0.29874 2.81046 -2.94011 0.16909 0.02207 3.13792 -3.09822 0.01762 0.02247 -3.09925 3.14068 0.01896 -0.02817 3.08972 3.13694 -0.02835 2.52380 -1.52607 0.48635 -0.93484 1.29848 -2.97229 2.90897 -0.19839 0.06925 -3.03812 -0.03483 3.12962 3.01174 -0.10700 -0.02874 3.07613 -3.07103 0.03384 0.08986 -2.94857 -3.08916 0.15559 -0.02590 3.09750 3.13460 -0.02518 -0.02951 3.08757 3.13799 -0.02811 -0.02659 3.01697 3.13871 -0.10091 -0.01948 3.02637 3.13968 -0.09765 -3.10742 0.03663 -0.87594 2.26811 1.12938 -2.00975 1.13446 -3.05356 -0.90972 -1.11488 0.98028 3.12413 -3.09827 -1.00311 1.14073 3.11060 -0.02848 1.86635 -2.35252 -0.27619 1.05112 -1.21136 3.09858 -0.97726 3.04344 1.07020 -3.10113 0.91956 -1.05367 2.62664 -0.52298 -1.41257 1.72100 0.58347 -2.56615 -0.03494 -3.07374 3.07198 0.03318 3.06580 -0.08399 2.18189 0.06689 -2.02684 0.06955 -3.03765 -0.40485 1.82091 -2.47914 2.77030 -1.28712 0.69602 1.07824 -3.09887 -0.98083 -1.16366 0.94242 3.06046 -3.12783 -1.02175 1.09629 2.46780 0.34823 -1.73064 -0.11676 3.12349 2.99155 -0.05139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.210596e-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 R69 R70 R71 R72 R73 R74 R75 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 19 20 20 23 23 24 24 25 25 26 27 29 29 29 30 30 32 33 33 33 34 34 35 35 38 38 40 40 40 41 42 42 44 44 45 45 45 47 47 2 3 4 10 7 6 28 29 50 9 11 8 18 17 21 22 49 13 19 20 51 44 47 52 23 53 18 26 54 19 34 35 55 26 28 56 36 25 57 24 58 36 59 49 60 61 28 30 40 62 31 32 33 34 63 64 38 65 36 37 39 46 41 66 67 42 43 44 45 68 46 69 70 48 49 1.9078 2.0705 1.9353 1.341 1.3203 1.3314 1.376 1.4386 1.0238 1.4463 1.3935 1.4461 1.3979 1.415 1.3257 1.3153 1.4192 1.3932 1.4282 1.4137 1.0881 1.4404 1.3779 1.0285 1.4111 1.0873 1.4121 1.3824 1.0877 1.3357 1.4402 1.3736 1.0233 1.4211 1.4841 1.0882 1.4102 1.382 1.0874 1.3851 1.0868 1.4171 1.0846 1.4197 1.085 1.0847 1.2445 1.5394 1.5292 1.0964 1.2155 1.346 1.4497 1.5324 1.0907 1.09 1.5409 1.0934 1.4884 1.2421 1.2135 1.3494 1.4489 1.089 1.0913 1.3463 1.214 1.5394 1.5277 1.0939 1.4525 1.0898 1.0927 1.2452 1.4813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 28 28 29 4 4 9 3 3 8 7 7 17 6 6 22 2 2 13 6 6 20 44 44 47 10 10 23 18 18 26 34 34 35 8 8 26 7 7 14 10 10 15 11 11 25 13 13 24 23 23 36 20 20 49 14 14 17 5 5 17 5 5 5 30 30 40 29 29 31 30 32 32 32 34 34 63 16 16 16 33 33 38 16 16 36 19 19 24 34 34 39 29 29 29 41 41 66 40 41 41 43 12 12 12 42 42 45 44 44 44 46 46 69 38 12 12 48 9 9 25 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 29 29 29 29 29 29 30 30 30 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 45 45 45 46 47 47 47 49 49 49 3 4 4 10 7 6 29 50 50 9 11 11 8 18 18 17 21 21 22 49 49 13 19 19 20 51 51 47 52 52 23 53 53 26 54 54 35 55 55 26 28 28 14 56 56 15 36 36 25 57 57 24 58 58 36 59 59 49 60 60 17 61 61 17 27 27 30 40 62 40 62 62 31 32 32 33 34 63 64 63 64 64 33 38 65 38 65 65 36 37 37 24 35 35 39 46 46 41 66 67 66 67 67 42 43 44 44 42 45 68 45 68 68 46 69 70 69 70 70 45 48 49 49 25 47 47 93.9605 91.0992 93.1299 111.6142 111.9977 115.1509 120.3313 115.5186 121.2215 116.7681 123.8446 119.3703 116.2829 125.162 118.5524 119.9559 115.7511 124.2726 115.8742 119.1191 124.9956 124.7719 115.8403 119.3832 120.7506 118.7912 120.4562 118.43 120.7061 114.0508 120.0181 119.1927 120.778 120.4637 119.4559 120.0668 120.5381 121.0445 116.0473 119.1223 123.2735 117.3641 120.9252 118.5536 120.5117 115.0316 120.4488 124.4882 120.3244 119.4285 120.2383 120.5831 119.3879 120.0125 120.8039 121.2672 117.9146 120.7639 121.3718 117.8564 120.6875 121.4774 117.8217 116.5459 120.8641 122.556 115.0755 113.2704 106.586 108.2567 105.6007 107.5062 122.2955 113.4242 124.2802 117.4526 111.5837 105.5881 109.4483 108.993 110.6078 110.5104 112.3736 114.3674 107.4071 111.1667 106.4455 104.3637 116.1948 121.2967 122.478 118.526 123.0672 118.1522 122.6228 112.858 124.5174 108.2044 111.1465 110.1215 109.3219 107.4083 110.5311 118.427 124.978 112.0932 122.8982 114.4196 112.7669 108.6577 109.2849 104.7136 106.3783 110.0035 110.5047 109.7901 109.2153 107.3942 109.8763 117.5135 120.4889 116.4732 123.0103 119.5203 122.374 117.8663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 3 1 1 1 1 1 1 29 29 50 50 28 28 28 50 50 50 4 4 11 11 4 4 9 9 3 3 18 18 3 3 8 8 7 7 21 21 6 6 22 22 2 2 19 19 2 2 13 13 6 6 51 51 47 47 47 52 52 52 44 44 52 52 10 10 53 53 26 26 54 54 18 18 54 54 35 35 35 55 55 55 34 34 55 55 8 8 28 28 8 8 26 26 10 10 15 15 11 11 57 57 13 13 58 58 23 23 59 59 20 20 60 60 5 5 40 40 62 62 5 5 5 30 30 30 62 62 62 29 31 30 30 30 32 32 32 63 63 63 64 64 64 16 16 33 33 65 65 16 16 37 37 34 39 29 66 67 40 40 41 41 41 43 43 43 12 12 12 42 42 42 68 68 68 44 69 70 12 12 48 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 38 38 40 40 40 41 41 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 45 45 45 47 47 47 2 2 3 3 4 4 10 10 7 7 6 6 28 28 28 28 29 29 29 29 29 29 9 9 9 9 11 11 11 11 8 8 8 8 18 18 18 18 17 17 17 17 49 49 49 49 13 13 13 13 19 19 19 19 20 20 20 20 44 44 44 44 44 44 47 47 47 47 23 23 23 23 18 18 18 18 26 26 26 26 34 34 34 34 34 34 35 35 35 35 26 26 26 26 28 28 28 28 36 36 36 36 25 25 25 25 24 24 24 24 36 36 36 36 49 49 49 49 30 30 30 30 30 30 40 40 40 40 40 40 40 40 40 32 32 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 36 36 36 36 46 46 41 41 41 42 42 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 49 49 49 10 10 7 7 6 6 13 19 8 18 9 11 17 27 17 27 30 40 62 30 40 62 22 49 22 49 20 51 20 51 17 21 17 21 14 56 14 56 26 28 26 28 25 47 25 47 23 53 23 53 15 36 15 36 25 57 25 57 42 45 68 42 45 68 48 49 48 49 24 58 24 58 7 56 7 56 17 61 17 61 33 38 65 33 38 65 36 37 36 37 14 61 14 61 5 27 5 27 24 35 24 35 49 60 49 60 36 59 36 59 19 35 19 35 9 47 9 47 31 32 31 32 31 32 41 66 67 41 66 67 41 66 67 33 33 34 63 64 16 38 65 16 38 65 16 38 65 39 46 39 46 39 46 19 24 19 24 45 45 42 42 42 43 44 12 45 68 12 45 68 46 69 70 46 69 70 46 69 70 38 38 38 9 25 9 105.6853 -161.1006 -167.3439 101.3357 114.6833 -151.2893 177.3418 -1.874 -1.7168 177.6822 -11.1224 170.3864 164.4928 -13.441 3.6229 -174.3109 -97.0337 137.6753 19.6569 62.7338 -62.5573 179.4244 -1.8308 177.0205 176.7312 -4.4174 -179.6596 -0.1645 1.8862 -178.6187 173.287 -5.1425 -6.1536 175.4168 -176.8152 2.068 2.5713 -178.5454 5.8693 -168.3462 -175.8425 9.942 4.029 -170.2279 -177.2326 8.5105 -176.8467 1.9522 2.3434 -178.8577 -4.3865 173.6631 176.3528 -5.5977 1.077 -179.9978 -178.4097 0.5154 -69.7774 164.4965 46.8203 79.5989 -46.1273 -163.8035 -17.1165 161.0277 -168.456 9.6882 1.2647 179.7894 -177.5148 1.0098 1.2874 -177.574 179.948 1.0866 -1.6142 177.028 179.7335 -1.6243 144.6028 -87.4376 27.8657 -53.5626 74.397 -170.2996 166.6718 -11.3669 3.9675 -174.0713 -1.9954 179.314 172.5601 -6.1305 -1.6465 176.2492 -175.9569 1.9389 5.1487 -168.9409 -176.9955 8.9149 -1.484 177.4736 179.5996 -1.4428 -1.6909 176.905 179.7937 -1.6104 -1.5234 172.8599 179.8349 -5.7819 -1.116 173.3981 179.8906 -5.5952 -178.0418 2.0992 -50.1875 129.9535 64.7089 -115.1501 65.0001 -174.956 -52.1229 -63.8777 56.1661 178.9993 -177.5178 -57.474 65.3592 178.2243 -1.6314 106.934 -134.7897 -15.8247 60.2249 -69.4061 177.5356 -55.9929 174.3762 61.3179 -177.6819 52.6871 -60.3712 150.4948 -29.9649 -80.9345 98.6058 33.4299 -147.0299 -2.0017 -176.1121 176.0117 1.9013 175.6575 -4.8124 125.0134 3.8327 -116.1291 3.9849 -174.0441 -23.1966 104.3303 -142.0444 158.7268 -73.7462 39.879 61.7784 -177.5522 -56.1972 -66.6728 53.9965 175.3515 -179.2114 -58.5421 62.8129 141.3952 19.9524 -99.1577 -6.6898 178.963 171.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 698.1771000000001 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AuxInfo=1/0/N:6;7;8;9;10;11;13;14;17;18;19;20;23;24;25;26;28;29;30;33;34;35;36;38;40;42;44;45;47;49;1;5;12;16;2;3;4;15;21;22;27;31;32;37;39;41;43;46;48;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70/rA:70nFeO0O0O0N0C0C0C0C0C0C0N0C0C0O0N0C0C0C0C0O0O0C0C0C0C0O0C0C0C0O0O0C0C0C0C0O0C0O0C0O0C0O0C0C0O0C0O0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-86.7306,31.3495,126.1033;-85.5989,31.2229,124.5725;-85.6367,29.9784,127.2036;-85.7173,32.8558,126.7741;-90.3189,31.0011,128.8004;-86.3835,34.0074,126.8271;-86.2816,29.5864,128.2869;-87.5724,30.1955,128.5192;-87.666,34.0493,126.1597;-86.1799,30.5262,123.585;-85.9011,35.1549,127.4534;-90.3253,34.1701,125.1167;-85.6196,30.3119,122.3276;-86.6126,28.2324,130.2954;-87.8942,30.1855,125.1288;-90.222,29.2818,124.2558;-88.3925,29.7321,129.5751;-85.818,28.6343,129.1994;-87.4733,29.9945,123.8757;-86.6679,36.3423,127.4765;-87.9159,31.1573,127.674;-88.0242,32.9487,125.535;-86.3489,29.6181,121.3386;-87.6331,29.1676,121.5962;-87.9211,36.3751,126.895;-87.8798,28.7562,130.4719;-90.5446,29.6516,130.6244;-89.8166,30.1198,129.7302;-91.7396,31.1781,128.6606;-92.391,30.3598,127.5311;-93.5767,30.436,127.2746;-91.5231,29.5664,126.8762;-92.0519,28.7264,125.8196;-91.6506,29.2436,124.4341;-89.6635,29.0011,123.0327;-88.2288,29.3613,122.8673;-90.3381,28.5095,122.1129;-92.3679,30.5669,124.1049;-93.5092,30.608,123.6945;-92.1524,32.6409,128.4917;-91.609,33.1227,127.238;-92.4528,33.6649,126.3399;-93.6389,33.8485,126.522;-91.7506,33.992,125.0096;-92.139,32.948,123.9641;-91.5974,31.6513,124.3316;-89.851,35.2872,125.7691;-90.5957,36.2644,125.9717;-88.4472,35.2314,126.2387;-89.6748,31.2645,128.0495;-84.9251,35.1192,127.933;-89.6966,33.3575,125.1657;-84.627,30.702,122.1158;-86.2286,27.4891,130.9904;-89.6198,29.7708,124.9232;-84.8363,28.1935,129.0377;-86.2706,37.2253,127.9713;-85.9032,29.4597,120.3601;-88.2222,28.6771,120.8288;-88.5407,37.2647,126.938;-88.5223,28.4243,131.2803;-92.1935,30.8124,129.5892;-91.6047,27.7437,125.9749;-93.1368,28.6707,125.9089;-92.0517,28.53,123.7091;-93.2364,32.7441,128.4779;-91.7203,33.2474,129.2895;-92.1978,34.9357,124.6841;-93.2233,32.8739,123.883;-91.7117,33.2178,122.9953; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UB3LYP/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 0 698.1771000000001 AuxInfo=1/0/N:6;7;8;9;10;11;13;14;17;18;19;20;23;24;25;26;28;29;30;33;34;35;36;38;40;42;44;45;47;49;1;5;12;16;2;3;4;15;21;22;27;31;32;37;39;41;43;46;48;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70/rA:70nFeO0O0O0N0C0C0C0C0C0C0N0C0C0O0N0C0C0C0C0O0O0C0C0C0C0O0C0C0C0O0O0C0C0C0C0O0C0O0C0O0C0O0C0C0O0C0O0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-86.7306,31.3495,126.1033;-85.5989,31.2229,124.5725;-85.6367,29.9784,127.2036;-85.7173,32.8558,126.7741;-90.3189,31.0011,128.8004;-86.3835,34.0074,126.8271;-86.2816,29.5864,128.2869;-87.5724,30.1955,128.5192;-87.666,34.0493,126.1597;-86.1799,30.5262,123.585;-85.9011,35.1549,127.4534;-90.3253,34.1701,125.1167;-85.6196,30.3119,122.3276;-86.6126,28.2324,130.2954;-87.8942,30.1855,125.1288;-90.222,29.2818,124.2558;-88.3925,29.7321,129.5751;-85.818,28.6343,129.1994;-87.4733,29.9945,123.8757;-86.6679,36.3423,127.4765;-87.9159,31.1573,127.674;-88.0242,32.9487,125.5349;-86.3489,29.6181,121.3386;-87.6331,29.1676,121.5962;-87.9211,36.3751,126.895;-87.8798,28.7562,130.4719;-90.5446,29.6516,130.6244;-89.8166,30.1198,129.7302;-91.7396,31.1781,128.6606;-92.391,30.3598,127.5311;-93.5767,30.436,127.2746;-91.5231,29.5664,126.8762;-92.0519,28.7264,125.8196;-91.6506,29.2436,124.4341;-89.6635,29.0011,123.0327;-88.2288,29.3613,122.8673;-90.3381,28.5095,122.1129;-92.3679,30.5669,124.1049;-93.5092,30.608,123.6945;-92.1524,32.6409,128.4917;-91.609,33.1227,127.238;-92.4528,33.6649,126.3399;-93.6389,33.8485,126.522;-91.7506,33.992,125.0096;-92.139,32.948,123.9641;-91.5974,31.6513,124.3316;-89.851,35.2872,125.7691;-90.5957,36.2644,125.9717;-88.4472,35.2314,126.2387;-89.6748,31.2645,128.0495;-84.9251,35.1192,127.933;-89.6966,33.3575,125.1657;-84.627,30.702,122.1158;-86.2286,27.4891,130.9904;-89.6198,29.7708,124.9232;-84.8363,28.1935,129.0377;-86.2706,37.2253,127.9713;-85.9032,29.4597,120.3601;-88.2222,28.6771,120.8288;-88.5407,37.2647,126.938;-88.5223,28.4243,131.2803;-92.1935,30.8124,129.5892;-91.6047,27.7437,125.9749;-93.1368,28.6707,125.9089;-92.0517,28.53,123.7091;-93.2364,32.7441,128.4779;-91.7203,33.2474,129.2895;-92.1978,34.9357,124.6841;-93.2233,32.8739,123.883;-91.7117,33.2178,122.9953; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -3 Multiplicity = 4 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 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 19 20 20 23 23 24 24 25 25 26 27 29 29 29 30 30 32 33 33 33 34 34 35 35 38 38 40 40 40 41 42 42 44 44 45 45 45 47 47 2 3 4 10 7 6 28 29 50 9 11 8 18 17 21 22 49 13 19 20 51 44 47 52 23 53 18 26 54 19 34 35 55 26 28 56 36 25 57 24 58 36 59 49 60 61 28 30 40 62 31 32 33 34 63 64 38 65 36 37 39 46 41 66 67 42 43 44 45 68 46 69 70 48 49 1.9078 2.0705 1.9353 1.341 1.3203 1.3314 1.376 1.4386 1.0238 1.4463 1.3935 1.4461 1.3979 1.415 1.3257 1.3153 1.4192 1.3932 1.4282 1.4137 1.0881 1.4404 1.3779 1.0285 1.4111 1.0873 1.4121 1.3824 1.0877 1.3357 1.4402 1.3736 1.0233 1.4211 1.4841 1.0882 1.4102 1.382 1.0874 1.3851 1.0868 1.4171 1.0846 1.4197 1.085 1.0847 1.2445 1.5394 1.5292 1.0964 1.2155 1.346 1.4497 1.5324 1.0907 1.09 1.5409 1.0934 1.4884 1.2421 1.2135 1.3494 1.4489 1.089 1.0913 1.3463 1.214 1.5394 1.5277 1.0939 1.4525 1.0898 1.0927 1.2452 1.4813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 28 28 29 4 4 9 3 3 8 7 7 17 6 6 22 2 2 13 6 6 20 44 44 47 10 10 23 18 18 26 34 34 35 8 8 26 7 7 14 10 10 15 11 11 25 13 13 24 23 23 36 20 20 49 14 14 17 5 5 17 5 5 5 30 30 40 29 29 31 30 32 32 32 34 34 63 16 16 16 33 33 38 16 16 36 19 19 24 34 34 39 29 29 29 41 41 66 40 41 41 43 12 12 12 42 42 45 44 44 44 46 46 69 38 12 12 48 9 9 25 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 29 29 29 29 29 29 30 30 30 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 45 45 45 46 47 47 47 49 49 49 3 4 4 10 7 6 29 50 50 9 11 11 8 18 18 17 21 21 22 49 49 13 19 19 20 51 51 47 52 52 23 53 53 26 54 54 35 55 55 26 28 28 14 56 56 15 36 36 25 57 57 24 58 58 36 59 59 49 60 60 17 61 61 17 27 27 30 40 62 40 62 62 31 32 32 33 34 63 64 63 64 64 33 38 65 38 65 65 36 37 37 24 35 35 39 46 46 41 66 67 66 67 67 42 43 44 44 42 45 68 45 68 68 46 69 70 69 70 70 45 48 49 49 25 47 47 93.9605 91.0992 93.1299 111.6142 111.9977 115.1509 120.3313 115.5186 121.2215 116.7681 123.8446 119.3703 116.2829 125.162 118.5524 119.9559 115.7511 124.2726 115.8742 119.1191 124.9956 124.7719 115.8403 119.3832 120.7506 118.7912 120.4562 118.43 120.7061 114.0508 120.0181 119.1927 120.778 120.4637 119.4559 120.0668 120.5381 121.0445 116.0473 119.1223 123.2735 117.3641 120.9252 118.5536 120.5117 115.0316 120.4488 124.4882 120.3244 119.4285 120.2383 120.5831 119.3879 120.0125 120.8039 121.2672 117.9146 120.7639 121.3718 117.8564 120.6875 121.4774 117.8217 116.5459 120.8641 122.556 115.0755 113.2704 106.586 108.2567 105.6007 107.5062 122.2955 113.4242 124.2802 117.4526 111.5837 105.5881 109.4483 108.993 110.6078 110.5104 112.3736 114.3674 107.4071 111.1667 106.4455 104.3637 116.1948 121.2967 122.478 118.526 123.0672 118.1522 122.6228 112.858 124.5174 108.2044 111.1465 110.1215 109.3219 107.4083 110.5311 118.427 124.978 112.0932 122.8982 114.4196 112.7669 108.6577 109.2849 104.7136 106.3783 110.0035 110.5047 109.7901 109.2153 107.3942 109.8763 117.5135 120.4889 116.4732 123.0103 119.5203 122.374 117.8663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 2 4 2 3 1 1 1 1 1 1 29 29 50 50 28 28 28 50 50 50 4 4 11 11 4 4 9 9 3 3 18 18 3 3 8 8 7 7 21 21 6 6 22 22 2 2 19 19 2 2 13 13 6 6 51 51 47 47 47 52 52 52 44 44 52 52 10 10 53 53 26 26 54 54 18 18 54 54 35 35 35 55 55 55 34 34 55 55 8 8 28 28 8 8 26 26 10 10 15 15 11 11 57 57 13 13 58 58 23 23 59 59 20 20 60 60 5 5 40 40 62 62 5 5 5 30 30 30 62 62 62 29 31 30 30 30 32 32 32 63 63 63 64 64 64 16 16 33 33 65 65 16 16 37 37 34 39 29 66 67 40 40 41 41 41 43 43 43 12 12 12 42 42 42 68 68 68 44 69 70 12 12 48 48 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 38 38 40 40 40 41 41 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 45 45 45 47 47 47 47 2 2 3 3 4 4 10 10 7 7 6 6 28 28 28 28 29 29 29 29 29 29 9 9 9 9 11 11 11 11 8 8 8 8 18 18 18 18 17 17 17 17 49 49 49 49 13 13 13 13 19 19 19 19 20 20 20 20 44 44 44 44 44 44 47 47 47 47 23 23 23 23 18 18 18 18 26 26 26 26 34 34 34 34 34 34 35 35 35 35 26 26 26 26 28 28 28 28 36 36 36 36 25 25 25 25 24 24 24 24 36 36 36 36 49 49 49 49 30 30 30 30 30 30 40 40 40 40 40 40 40 40 40 32 32 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 36 36 36 36 46 46 41 41 41 42 42 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 49 49 49 49 10 10 7 7 6 6 13 19 8 18 9 11 17 27 17 27 30 40 62 30 40 62 22 49 22 49 20 51 20 51 17 21 17 21 14 56 14 56 26 28 26 28 25 47 25 47 23 53 23 53 15 36 15 36 25 57 25 57 42 45 68 42 45 68 48 49 48 49 24 58 24 58 7 56 7 56 17 61 17 61 33 38 65 33 38 65 36 37 36 37 14 61 14 61 5 27 5 27 24 35 24 35 49 60 49 60 36 59 36 59 19 35 19 35 9 47 9 47 31 32 31 32 31 32 41 66 67 41 66 67 41 66 67 33 33 34 63 64 16 38 65 16 38 65 16 38 65 39 46 39 46 39 46 19 24 19 24 45 45 42 42 42 43 44 12 45 68 12 45 68 46 69 70 46 69 70 46 69 70 38 38 38 9 25 9 25 105.6853 -161.1006 -167.3439 101.3357 114.6833 -151.2893 177.3418 -1.874 -1.7168 177.6822 -11.1224 170.3864 164.4928 -13.441 3.6229 -174.3109 -97.0337 137.6753 19.6569 62.7338 -62.5573 179.4244 -1.8308 177.0205 176.7312 -4.4174 -179.6596 -0.1645 1.8862 -178.6187 173.287 -5.1425 -6.1536 175.4168 -176.8152 2.068 2.5713 -178.5454 5.8693 -168.3462 -175.8425 9.942 4.029 -170.2279 -177.2326 8.5105 -176.8467 1.9522 2.3434 -178.8577 -4.3865 173.6631 176.3528 -5.5977 1.077 -179.9978 -178.4097 0.5154 -69.7774 164.4965 46.8203 79.5989 -46.1273 -163.8035 -17.1165 161.0277 -168.456 9.6882 1.2647 179.7894 -177.5148 1.0098 1.2874 -177.574 179.948 1.0866 -1.6142 177.028 179.7335 -1.6243 144.6028 -87.4376 27.8657 -53.5626 74.397 -170.2996 166.6718 -11.3669 3.9675 -174.0713 -1.9954 179.314 172.5601 -6.1305 -1.6465 176.2492 -175.9569 1.9389 5.1487 -168.9409 -176.9955 8.9149 -1.484 177.4736 179.5996 -1.4428 -1.6909 176.905 179.7937 -1.6104 -1.5234 172.8599 179.8349 -5.7819 -1.116 173.3981 179.8906 -5.5952 -178.0418 2.0992 -50.1875 129.9535 64.7089 -115.1501 65.0001 -174.956 -52.1229 -63.8777 56.1661 178.9993 -177.5178 -57.474 65.3592 178.2243 -1.6314 106.934 -134.7897 -15.8247 60.2249 -69.4061 177.5356 -55.9929 174.3762 61.3179 -177.6819 52.6871 -60.3712 150.4948 -29.9649 -80.9345 98.6058 33.4299 -147.0299 -2.0017 -176.1121 176.0117 1.9013 175.6575 -4.8124 125.0134 3.8327 -116.1291 3.9849 -174.0441 -23.1966 104.3303 -142.0444 158.7268 -73.7462 39.879 61.7784 -177.5522 -56.1972 -66.6728 53.9965 175.3515 -179.2114 -58.5421 62.8129 141.3952 19.9524 -99.1577 -6.6898 178.963 171.4032 -2.944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00183 0.00239 0.00293 0.00364 0.00448 0.00578 0.00667 0.00784 0.00802 0.00885 0.00910 0.01008 0.01050 0.01074 0.01404 0.01434 0.01471 0.01544 0.01549 0.01592 0.01756 0.01791 0.01815 0.01915 0.01949 0.02033 0.02103 0.02130 0.02216 0.02229 0.02236 0.02272 0.02319 0.02369 0.02585 0.02657 0.02670 0.02712 0.02934 0.03028 0.03091 0.03339 0.03486 0.03533 0.04024 0.04195 0.04364 0.04460 0.04514 0.04580 0.04713 0.04768 0.04884 0.05051 0.05082 0.05236 0.05352 0.05498 0.05558 0.05579 0.06065 0.06269 0.06834 0.06986 0.07262 0.07521 0.07805 0.08644 0.09074 0.09372 0.09920 0.10128 0.10290 0.10440 0.10461 0.10490 0.10562 0.10842 0.10940 0.11121 0.11207 0.11399 0.11628 0.12092 0.12118 0.12122 0.12187 0.12412 0.13039 0.13855 0.14594 0.15895 0.17265 0.17896 0.17979 0.18288 0.18492 0.18536 0.18699 0.18939 0.19019 0.19179 0.19457 0.19496 0.19608 0.19711 0.20079 0.20161 0.20303 0.20752 0.21135 0.21263 0.21337 0.21457 0.21770 0.22149 0.22437 0.22546 0.22733 0.22966 0.23460 0.23676 0.24164 0.24499 0.25107 0.25505 0.25870 0.26604 0.26815 0.27178 0.27591 0.29082 0.29285 0.30107 0.30236 0.30774 0.31480 0.32548 0.32681 0.33047 0.33434 0.33664 0.33822 0.33935 0.34109 0.34346 0.34456 0.34750 0.34750 0.34903 0.34984 0.35504 0.35555 0.35574 0.35593 0.35686 0.35771 0.35802 0.35924 0.36133 0.36501 0.36644 0.36856 0.37403 0.38006 0.38181 0.38937 0.39461 0.40105 0.40591 0.40677 0.41034 0.41220 0.41644 0.42207 0.43233 0.43504 0.44198 0.44296 0.44322 0.44800 0.45545 0.45788 0.46240 0.47055 0.47561 0.47781 0.47858 0.52146 0.52522 0.54196 0.56251 0.57691 0.61978 0.74406 0.74677 0.75645 0.85460 0.86049 0.86351 0.91673 1.29839 1.76488 Angle between quadratic step and forces= 80.94 degrees. 1 2 0.00000963 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 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 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 3.60525 3.91276 3.65726 2.53412 2.49493 2.51607 2.60026 2.71847 1.93461 2.73320 2.63325 2.73270 2.64168 2.67389 2.50519 2.48561 2.68181 2.63283 2.69899 2.67149 2.05617 2.72194 2.60385 1.94363 2.66661 2.05479 2.66856 2.61239 2.05540 2.52404 2.72152 2.59569 1.93377 2.68553 2.80459 2.05648 2.66496 2.61154 2.05484 2.61749 2.05383 2.67790 2.04966 2.68278 2.05038 2.04976 2.35168 2.90900 2.88980 2.07187 2.29699 2.54353 2.73951 2.89584 2.06114 2.05983 2.91184 2.06629 2.81267 2.34725 2.29327 2.54998 2.73808 2.05789 2.06222 2.54418 2.29409 2.90906 2.88694 2.06710 2.74483 2.05941 2.06485 2.35308 2.79919 1.63992 1.58998 1.62542 1.94804 1.95473 2.00976 2.10018 2.01618 2.11571 2.03799 2.16150 2.08341 2.02952 2.18449 2.06913 2.09363 2.02024 2.16897 2.02239 2.07902 2.18158 2.17768 2.02180 2.08363 2.10750 2.07330 2.10236 2.06699 2.10672 1.99056 2.09471 2.08031 2.10797 2.10249 2.08490 2.09556 2.10379 2.11263 2.02541 2.07908 2.15153 2.04839 2.11054 2.06915 2.10333 2.00768 2.10223 2.17273 2.10006 2.08442 2.09855 2.10457 2.08371 2.09461 2.10843 2.11651 2.05800 2.10773 2.11834 2.05698 2.10639 2.12018 2.05638 2.03411 2.10948 2.13901 2.00845 1.97694 1.86028 1.88944 1.84308 1.87634 2.13446 1.97963 2.16910 2.04994 1.94750 1.84286 1.91023 1.90229 1.93047 1.92877 1.96129 1.99609 1.87461 1.94023 1.85782 1.82149 2.02798 2.11703 2.13764 2.06867 2.14793 2.06214 2.14017 1.96974 2.17324 1.88852 1.93987 1.92198 1.90803 1.87463 1.92913 2.06694 2.18128 1.95639 2.14498 1.99700 1.96815 1.89643 1.90738 1.82760 1.85665 1.91992 1.92867 1.91620 1.90617 1.87438 1.91770 2.05100 2.10293 2.03284 2.14693 2.08602 2.13583 2.05715 1.84456 -2.81174 -2.92070 1.76864 2.00160 -2.64050 3.09520 -0.03271 -0.02996 3.10114 -0.19412 2.97380 2.87094 -0.23459 0.06323 -3.04230 -1.69356 2.40289 0.34308 1.09491 -1.09183 3.13155 -0.03195 3.08959 3.08454 -0.07710 -3.13565 -0.00287 0.03292 -3.11748 3.02443 -0.08975 -0.10740 3.06160 -3.08601 0.03609 0.04488 -3.11621 0.10244 -2.93820 -3.06903 0.17352 0.07032 -2.97104 -3.09329 0.14854 -3.08656 0.03407 0.04090 -3.12166 -0.07656 3.03099 3.07794 -0.09770 0.01880 -3.14156 -3.11384 0.00900 -1.21784 2.87101 0.81717 1.38926 -0.80507 -2.85891 -0.29874 2.81046 -2.94011 0.16909 0.02207 3.13792 -3.09822 0.01762 0.02247 -3.09925 3.14068 0.01896 -0.02817 3.08972 3.13694 -0.02835 2.52379 -1.52607 0.48635 -0.93484 1.29847 -2.97229 2.90897 -0.19839 0.06925 -3.03812 -0.03483 3.12962 3.01174 -0.10700 -0.02874 3.07613 -3.07103 0.03384 0.08986 -2.94857 -3.08915 0.15559 -0.02590 3.09750 3.13460 -0.02518 -0.02951 3.08757 3.13799 -0.02811 -0.02659 3.01697 3.13871 -0.10091 -0.01948 3.02637 3.13968 -0.09766 -3.10742 0.03664 -0.87594 2.26812 1.12938 -2.00975 1.13447 -3.05356 -0.90972 -1.11488 0.98028 3.12413 -3.09827 -1.00311 1.14073 3.11060 -0.02847 1.86635 -2.35252 -0.27619 1.05112 -1.21137 3.09858 -0.97726 3.04344 1.07020 -3.10113 0.91956 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-3.05356 -0.90971 -1.11487 0.98029 3.12413 -3.09827 -1.00311 1.14074 3.11060 -0.02848 1.86634 -2.35254 -0.27621 1.05112 -1.21137 3.09858 -0.97726 3.04344 1.07020 -3.10113 0.91956 -1.05368 2.62660 -0.52302 -1.41260 1.72097 0.58343 -2.56618 -0.03494 -3.07374 3.07198 0.03318 3.06580 -0.08399 2.18188 0.06688 -2.02685 0.06956 -3.03763 -0.40485 1.82091 -2.47914 2.77031 -1.28711 0.69602 1.07824 -3.09887 -0.98083 -1.16366 0.94242 3.06046 -3.12783 -1.02175 1.09629 2.46784 0.34827 -1.73059 -0.11676 3.12350 2.99155 -0.05138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000083 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.614446e-11 6-31G(d,p) (6D, 7F) 70 70 70 1.00e+00 60 T 0.0698198 0.0628083 0.0595497 2 -3712.74519651 3.7801 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111 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 213 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 2.51D-13 1.00D-09 XBig12= 1.13D+03 7.98D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 2.51D-13 1.00D-09 XBig12= 2.73D+02 3.01D+00. 213 vectors produced by pass 2 Test12= 2.51D-13 1.00D-09 XBig12= 2.83D+00 2.84D-01. 210 vectors produced by pass 3 Test12= 2.51D-13 1.00D-09 XBig12= 4.01D-02 2.50D-02. 210 vectors produced by pass 4 Test12= 2.51D-13 1.00D-09 XBig12= 2.93D-04 1.70D-03. 209 vectors produced by pass 5 Test12= 2.51D-13 1.00D-09 XBig12= 1.42D-06 6.13D-05. 153 vectors produced by pass 6 Test12= 2.51D-13 1.00D-09 XBig12= 6.95D-09 4.84D-06. 46 vectors produced by pass 7 Test12= 2.51D-13 1.00D-09 XBig12= 3.25D-11 2.55D-07. 3 vectors produced by pass 8 Test12= 2.51D-13 1.00D-09 XBig12= 1.81D-13 1.83D-08. 3 vectors produced by pass 9 Test12= 2.51D-13 1.00D-09 XBig12= 3.10D-15 2.02D-09. 3 vectors produced by pass 10 Test12= 2.51D-13 1.00D-09 XBig12= 1.92D-14 3.66D-09. 3 vectors produced by pass 11 Test12= 2.51D-13 1.00D-09 XBig12= 1.41D-14 2.78D-09. 3 vectors produced by pass 12 Test12= 2.51D-13 1.00D-09 XBig12= 1.05D-14 2.42D-09. 3 vectors produced by pass 13 Test12= 2.51D-13 1.00D-09 XBig12= 6.32D-15 2.83D-09. 3 vectors produced by pass 14 Test12= 2.51D-13 1.00D-09 XBig12= 5.22D-15 2.03D-09. 2 vectors produced by pass 15 Test12= 2.51D-13 1.00D-09 XBig12= 3.64D-15 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1490 with 213 vectors. Isotropic polarizability for W= 0.000000 600.57 Bohr**3. 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9503 22.9815 30.2736 36.7902 49.7532 59.3183 60.7880 64.2084 65.2047 73.9175 74.9111 92.6522 116.8479 121.2923 136.3732 138.5014 140.7243 149.5465 154.9155 162.0192 178.7875 182.8747 188.2191 199.1366 210.0047 219.3722 221.5514 226.5556 230.6981 237.3053 240.9113 250.6680 252.0470 260.7016 285.1848 312.2993 317.5392 323.2289 328.7464 332.7396 336.6055 337.9018 344.6346 352.7456 361.1745 376.7437 383.6011 396.7980 430.3241 433.8909 457.8551 475.5472 480.1029 491.7866 495.4500 505.2550 506.1893 510.6110 532.8555 542.9092 548.0684 552.4667 560.1103 565.5686 573.6205 577.0350 580.4436 581.3864 585.1062 610.0089 627.2671 639.4524 650.5274 660.2715 664.0595 665.8547 677.6510 689.8903 701.5169 711.6970 718.6672 718.9005 731.0795 745.3288 747.2764 750.3398 755.0790 770.6672 779.1977 783.8326 790.9979 792.8364 796.5872 820.5748 826.0863 839.1503 853.5602 858.6064 859.9897 863.3112 870.6212 874.1417 880.1865 894.1695 898.4065 926.0854 926.9153 933.1077 937.6595 938.7235 942.4530 997.5296 1005.2006 1009.9551 1020.7238 1023.3067 1034.9475 1066.7505 1076.8553 1077.2092 1079.2625 1080.8880 1085.5190 1153.7111 1154.5245 1157.6178 1171.2264 1172.6546 1176.8159 1188.5011 1193.3275 1199.1813 1213.4342 1233.9743 1239.0241 1250.5615 1258.3711 1260.6423 1282.2719 1285.4713 1295.7834 1298.8070 1299.3763 1303.4094 1305.7535 1311.5377 1317.2643 1318.7910 1323.1125 1329.0417 1346.9574 1361.4661 1365.2083 1384.9664 1386.7114 1389.6503 1400.0828 1405.5197 1414.3220 1471.6937 1474.0567 1477.6974 1482.7191 1493.6963 1499.4604 1500.1643 1503.6635 1515.7415 1544.9463 1550.7683 1558.6155 1576.4381 1581.5312 1588.5678 1620.0117 1624.3465 1630.8307 1682.0815 1683.7879 1693.2403 1783.5477 1792.2768 1800.6813 3075.1347 3091.7645 3099.2129 3103.3786 3107.3290 3109.5365 3154.2827 3155.8506 3166.0482 3167.2964 3171.9038 3173.4574 3174.0925 3179.9387 3183.3027 3203.4032 3206.4051 3210.3465 3298.6648 3377.4314 3380.6816 7.3163 7.8488 8.9775 7.3896 12.4561 7.9757 8.1059 12.5941 9.3680 8.7893 8.5692 9.4301 8.4436 9.5746 9.2854 9.6766 9.3280 8.1439 7.9481 8.2752 7.5678 7.7957 8.1811 8.7823 8.8294 6.9755 7.9440 7.4891 6.5983 7.2970 7.1855 6.6799 5.8631 6.4343 8.0706 5.4113 6.1028 5.9271 6.1656 6.5015 6.5658 6.7591 7.7725 4.6974 10.6558 15.9643 3.2381 3.1233 11.5602 11.2113 9.9368 6.9663 6.7532 5.9435 7.7756 7.4382 6.2906 9.7614 9.4502 7.3351 7.9473 7.7457 8.1660 9.7619 4.8539 4.8594 5.0072 5.2296 4.3394 5.1745 5.4936 5.7521 5.7567 7.0837 6.1370 6.9394 6.0841 3.0942 3.0512 3.9118 2.3620 5.0319 1.5671 2.0634 1.8737 1.8613 2.3093 2.6883 3.2189 2.4463 3.0520 3.1307 2.9087 5.7706 4.1532 4.2207 5.5755 5.7169 5.1049 1.5103 1.4168 5.3226 1.4211 4.1540 4.2014 1.1998 1.1973 3.4671 1.2766 3.0800 3.1710 2.9402 3.8635 4.5051 4.6261 4.4411 4.9700 2.3815 1.7455 1.7383 1.7578 2.8953 2.9864 2.0902 2.1731 1.8759 1.5179 1.5174 1.6159 2.2726 2.4400 2.7342 2.6037 3.0126 3.0132 2.7799 2.7982 3.3737 3.9246 1.4272 1.9668 2.7812 1.8502 1.5371 2.2599 1.5015 3.4427 1.9652 2.6976 2.9101 1.4649 1.4212 1.3854 4.5182 4.4454 5.0064 1.3876 1.3949 1.3924 3.0651 3.2675 3.1870 1.1020 1.0927 1.0885 3.9131 4.8719 6.3307 1.8474 1.8904 1.8579 6.8279 6.8187 6.8851 5.8055 5.9484 6.3109 6.9038 6.7492 7.2884 11.5343 11.4127 11.6174 1.0817 1.0658 1.0782 1.0724 1.0598 1.0683 1.0853 1.0858 1.1067 1.0860 1.0924 1.0919 1.1105 1.1081 1.0926 1.0922 1.0918 1.0923 1.0838 1.0834 1.0829 0.0021 0.0024 0.0048 0.0059 0.0182 0.0165 0.0176 0.0306 0.0235 0.0283 0.0283 0.0477 0.0679 0.0830 0.1017 0.1094 0.1088 0.1073 0.1124 0.1280 0.1425 0.1536 0.1708 0.2052 0.2294 0.1978 0.2297 0.2265 0.2069 0.2421 0.2457 0.2473 0.2195 0.2577 0.3867 0.3110 0.3626 0.3649 0.3926 0.4241 0.4383 0.4547 0.5439 0.3444 0.8190 1.3350 0.2807 0.2897 1.2613 1.2436 1.2273 0.9282 0.9171 0.8469 1.1246 1.1188 0.9497 1.4995 1.5809 1.2738 1.4065 1.3929 1.5094 1.8397 0.9410 0.9533 0.9940 1.0415 0.8753 1.1345 1.2735 1.3858 1.4353 1.8195 1.5945 1.8127 1.6461 0.8677 0.8847 1.1674 0.7188 1.5322 0.4935 0.6753 0.6165 0.6174 0.7757 0.9407 1.1515 0.8855 1.1251 1.1595 1.0875 2.2893 1.6699 1.7511 2.3933 2.4831 2.2245 0.6632 0.6327 2.3963 0.6486 1.9568 1.9980 0.6063 0.6061 1.7786 0.6613 1.5991 1.6595 1.7237 2.3001 2.7075 2.8398 2.7400 3.1365 1.5967 1.1926 1.1884 1.2064 1.9930 2.0733 1.6392 1.7066 1.4811 1.2268 1.2294 1.3185 1.8913 2.0472 2.3166 2.2588 2.7027 2.7255 2.5614 2.6106 3.1589 3.8020 1.3895 1.9457 2.7642 1.8405 1.5386 2.2702 1.5217 3.5196 2.0137 2.7824 3.0286 1.5659 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