Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (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 416.25859999999966 -2 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;7;8;9;10;1;2;3;4;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.062,7.905,.86;-1.154,5.353,.746;-.824,-2.346,.531;-3.752,-3.79,-.512;-5.274,-2.271,.177;5.229,-6.061,-1.764;1.218,5.046,-1.188;-.107,7.361,.949;-3.059,-.803,1.308;-1.324,-3.53,.943;1.17,5.576,.193;1.936,6.893,.295;-.156,6.059,.654;-.133,2.998,-.751;.61,3.956,-1.608;-1.61,1.169,.82;-3.079,-1.363,-.063;-1.46,2.68,-1.089;.459,2.377,.366;-2.2,1.788,-.299;-.279,1.48,1.152;-1.669,-1.816,-.527;-2.375,.251,1.702;-4.098,-2.485,-.097;.82,-4.662,.303;1.235,-5.845,-.34;1.755,-3.617,.466;3.468,-4.922,-.686;-.581,-4.606,.82;2.541,-5.973,-.834;3.062,-3.745,-.03;4.857,-5.038,-1.198;1.563,4.831,.917;2.831,6.772,.948;2.279,7.244,-.706;.636,3.742,-2.675;-3.466,-.613,-.785;-1.935,3.151,-1.949;1.499,2.571,.619;-3.245,1.612,-.543;.192,1.017,2.018;-1.729,-2.538,-1.375;-1.141,-.925,-.934;-2.359,.471,2.768;.541,-6.674,-.468;1.494,-2.708,1.003;-1.039,-5.552,1.1;2.83,-6.898,-1.333;3.763,-2.922,.109;5.532,-4.196,-1.057; g16 /usr/local/g16/l1.exe "/home/sgervasoni/terizidone_-2/geom/Gau-2178914.inp" -scrdir="/home/sgervasoni/terizidone_-2/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 1 1 2 3 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 25 25 25 26 26 27 27 28 28 28 29 30 31 32 8 12 13 10 22 24 24 32 11 15 13 17 23 29 12 13 33 34 35 15 18 19 36 20 21 23 22 24 37 20 38 21 39 40 41 42 43 44 26 27 29 30 45 31 46 30 31 32 47 48 49 50 1.2924 1.4516 1.2259 1.3497 1.4541 1.4124 1.2263 1.2269 1.48 1.3169 1.3359 1.4811 1.3168 1.3134 1.527 1.4846 1.1107 1.1145 1.1148 1.4847 1.4058 1.4085 1.0886 1.4083 1.4066 1.4852 1.552 1.516 1.1107 1.4026 1.0895 1.4025 1.0878 1.0874 1.0891 1.1153 1.1128 1.0886 1.409 1.4117 1.4944 1.4022 1.0887 1.4038 1.0876 1.4092 1.4073 1.4849 1.0877 1.09 1.09 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 1 17 3 7 7 7 12 12 13 1 1 1 11 11 34 2 2 8 15 15 18 7 7 14 20 20 21 9 9 9 22 22 24 14 14 20 14 14 21 16 16 18 16 16 19 3 3 3 17 17 42 9 9 16 4 4 5 26 26 27 25 25 30 25 25 31 30 30 31 10 10 25 26 26 28 27 27 28 6 6 28 1 3 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 12 22 15 13 23 29 12 13 33 13 33 33 11 34 35 34 35 35 8 11 11 18 19 19 14 36 36 21 23 23 22 24 37 24 37 37 20 38 38 21 39 39 18 40 40 19 41 41 17 42 43 42 43 43 16 44 44 5 17 17 27 29 29 30 45 45 31 46 46 31 32 32 25 47 47 28 48 48 28 49 49 28 50 50 106.1374 109.0615 125.3834 115.3531 125.9172 118.7205 110.7891 115.7995 110.8894 98.4362 110.9452 109.3804 108.9807 109.3384 108.3743 110.3865 111.4639 108.2522 125.0691 124.2666 110.6642 118.6572 122.1359 119.189 125.5242 117.6658 116.8014 119.129 121.8522 118.9396 112.0148 108.0387 110.5564 112.8259 108.6218 104.5354 120.4271 120.2333 119.3068 120.349 120.5091 119.1309 120.3983 120.6456 118.9168 120.4675 120.1924 119.3369 114.6342 110.3969 106.3936 111.5546 107.8614 105.412 125.7742 117.5418 116.6826 117.5033 121.7172 120.6908 118.6298 117.7414 123.5905 120.7821 120.3472 118.8689 120.5553 121.1167 118.3016 118.8777 121.3901 119.7309 126.403 116.7578 116.8223 120.5056 119.0585 120.4358 120.6346 119.0046 120.358 120.5193 121.1181 118.3626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 8 22 10 10 10 15 15 15 11 11 1 1 23 23 23 17 17 3 3 7 7 7 13 13 13 33 33 33 7 7 12 12 33 33 18 18 19 19 15 15 19 19 15 15 18 18 21 21 23 23 20 20 23 23 20 20 21 21 9 9 9 24 24 24 37 37 37 9 9 22 22 37 37 14 14 38 38 14 14 39 39 27 27 29 29 26 26 29 29 26 26 27 27 25 25 45 45 25 25 46 46 31 31 32 32 30 30 32 32 30 30 31 31 1 1 1 1 3 3 3 3 7 7 7 7 7 8 8 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 8 12 12 12 10 22 22 22 11 11 11 15 15 13 13 17 17 17 23 23 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 32 32 32 32 13 11 34 35 29 17 42 43 12 13 33 14 36 2 11 22 24 37 16 44 25 47 1 34 35 1 34 35 1 34 35 2 8 2 8 2 8 7 36 7 36 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 9 44 9 44 3 42 43 3 42 43 3 42 43 4 5 4 5 4 5 16 40 16 40 16 41 16 41 30 45 30 45 31 46 31 46 10 47 10 47 28 48 28 48 28 49 28 49 26 48 26 48 27 49 27 49 6 50 6 50 6.5967 -6.4829 -127.221 114.9828 119.0351 68.9988 -57.9941 -171.8818 -177.1795 -66.2129 59.1675 -5.7288 173.1654 176.0327 -4.0811 60.5874 -174.5404 -60.71 7.1294 -172.4291 2.4048 -176.0432 125.783 -114.1238 6.2171 3.9847 124.0779 -115.5812 -110.5959 9.4973 129.8382 61.5154 -118.3719 179.5647 -0.3226 -64.6331 115.4795 126.1289 -52.7739 -55.422 125.6752 -179.4698 -1.5651 2.0345 179.9392 179.8434 -1.3727 -1.7155 177.0685 1.413 -176.2825 178.1434 0.4479 -1.0962 179.5502 -177.9228 2.7236 53.2798 -127.1583 -129.9838 49.5781 33.8575 160.255 -84.4358 -88.3218 38.0756 153.3848 156.2632 -77.3393 37.9698 -124.2495 59.2629 0.1382 -176.3494 117.9801 -58.5074 -1.9041 175.8309 -179.8281 -2.0931 1.2646 -179.3762 -177.536 1.8232 -1.344 179.1307 -179.1752 1.2995 1.4099 -176.6907 179.1055 1.0049 -150.664 27.7831 31.6213 -149.9316 0.5317 -179.5678 -179.9361 -0.0355 -0.6676 179.9364 177.4856 -1.9105 0.2369 -179.6623 179.8178 -0.0814 -0.1681 179.2198 -179.7561 -0.3682 -0.0759 179.997 179.5015 -0.4256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 187 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00277 0.00427 0.00454 0.00572 0.00785 0.00822 0.00982 0.01212 0.01474 0.01645 0.01690 0.01715 0.01778 0.01810 0.01907 0.01978 0.01989 0.02008 0.02014 0.02019 0.02024 0.02024 0.02035 0.02040 0.02052 0.02059 0.02127 0.02229 0.02548 0.02896 0.03086 0.03446 0.04221 0.04833 0.04931 0.05264 0.05324 0.05523 0.05687 0.05835 0.06116 0.06182 0.06752 0.07036 0.07428 0.07716 0.08245 0.10476 0.10784 0.11099 0.11277 0.13141 0.13878 0.15565 0.15794 0.15864 0.15942 0.15976 0.15993 0.16003 0.16011 0.16015 0.16020 0.16105 0.16159 0.17548 0.20770 0.21137 0.21819 0.21878 0.22171 0.22299 0.22537 0.22726 0.22779 0.22941 0.23196 0.23458 0.23777 0.24001 0.24027 0.24230 0.24550 0.24989 0.25197 0.25409 0.26833 0.28299 0.28651 0.29346 0.30711 0.31362 0.31850 0.32115 0.32129 0.32269 0.32742 0.33157 0.33346 0.33439 0.33618 0.34160 0.34711 0.34786 0.34813 0.34816 0.34898 0.34920 0.34922 0.34975 0.34991 0.35026 0.35050 0.35165 0.35286 0.35329 0.35524 0.38940 0.39878 0.40272 0.40967 0.41139 0.41749 0.43879 0.43986 0.44296 0.44440 0.44602 0.44910 0.45279 0.45362 0.45869 0.49504 0.50515 0.56927 0.60452 0.61767 0.66661 0.75124 0.83340 0.91203 0.92480 0.95484 -9.18142456e-12 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 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 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 2.78478 2.70025 2.37257 2.60978 2.72280 2.37063 2.37423 2.30933 2.72064 2.41644 2.50473 2.74083 2.41452 2.43842 2.87059 2.98165 2.07351 2.07025 2.08544 2.81901 2.65347 2.65643 2.07249 2.65595 2.65736 2.80991 2.87952 3.00175 2.08531 2.63282 2.05433 2.62905 2.05031 2.05059 2.05429 2.06192 2.07340 2.07333 2.67265 2.66757 2.77519 2.61724 2.05268 2.63002 2.04186 2.65448 2.64882 2.78754 2.05755 2.05036 2.05423 2.09689 1.87131 1.92514 2.13809 1.88064 2.15214 1.99126 1.97452 1.92378 2.00300 1.72756 1.95081 1.86043 1.82542 1.88294 1.94227 2.01243 1.89506 1.90512 2.21964 2.13176 1.93154 2.06798 2.14972 2.06376 2.29626 2.01320 1.97373 2.06707 2.16167 2.05410 1.90400 1.97466 1.96021 1.94495 1.84951 1.82609 2.11880 2.07998 2.08426 2.10328 2.09498 2.08467 2.09839 2.07584 2.10803 2.11458 2.08354 2.08490 1.89267 1.90543 1.89744 1.90159 1.94564 1.92052 2.29679 2.01281 1.97236 2.24168 2.01078 2.02872 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2.62905 2.05031 2.05059 2.05429 2.06192 2.07340 2.07333 2.67265 2.66757 2.77519 2.61724 2.05268 2.63002 2.04186 2.65448 2.64882 2.78754 2.05755 2.05036 2.05423 2.09689 1.87131 1.92514 2.13809 1.88064 2.15214 1.99126 1.97452 1.92378 2.00300 1.72756 1.95081 1.86043 1.82542 1.88294 1.94227 2.01243 1.89506 1.90512 2.21964 2.13176 1.93154 2.06798 2.14972 2.06376 2.29626 2.01320 1.97373 2.06707 2.16167 2.05411 1.90400 1.97466 1.96021 1.94495 1.84951 1.82609 2.11880 2.07998 2.08426 2.10328 2.09498 2.08467 2.09839 2.07584 2.10803 2.11458 2.08354 2.08490 1.89267 1.90543 1.89744 1.90159 1.94564 1.92052 2.29679 2.01281 1.97236 2.24168 2.01078 2.02872 2.07061 2.02621 2.18628 2.11545 2.07900 2.08874 2.09237 2.09357 2.09722 2.08488 2.10841 2.08990 2.31679 1.95265 2.01374 2.09154 2.11310 2.07854 2.11149 2.08718 2.08451 2.17580 2.10529 2.00210 0.37652 -0.57538 -2.72624 1.46747 3.07356 2.92532 0.85565 -1.23968 2.66123 -1.70604 0.39430 -0.13275 3.01056 3.09979 -0.01799 2.42786 -1.67984 0.38276 0.01073 -3.07332 -0.02309 3.11557 2.55642 -1.66207 0.48133 0.52098 2.58567 -1.55412 -1.43367 0.63102 2.77442 0.77696 -2.38705 2.85079 -0.31322 -1.40716 1.71202 2.37172 -0.77156 -0.83407 2.30583 3.10060 -0.05958 0.02000 -3.14017 -3.09568 0.02173 -0.01814 3.09927 0.02844 -3.06714 3.14135 0.04576 -0.02703 3.13403 3.14146 0.01934 0.71009 -2.48801 -2.45999 0.62509 1.02655 3.09864 -1.06171 -1.16624 0.90585 3.02869 3.14058 -1.07051 1.05233 -2.69447 0.50931 -0.54140 2.66238 1.44959 -1.62982 -0.02566 3.06907 3.13456 -0.05390 0.02230 -3.13878 -3.09525 0.02686 0.00773 -3.13606 3.13633 -0.00747 -0.00310 3.13040 -3.13040 0.00310 3.05779 -0.08079 -0.09777 3.04683 -0.00550 3.13735 3.13830 -0.00203 -0.00367 3.13877 -3.13715 0.00529 -0.00137 3.13899 -3.14070 -0.00034 0.00597 -3.13647 -3.13786 0.00288 0.00199 -3.13974 -3.13732 0.00413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000044 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.004537e-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 1 1 2 3 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 25 25 25 26 26 27 27 28 28 28 29 30 31 32 8 12 13 10 22 24 24 32 11 15 13 17 23 29 12 13 33 34 35 15 18 19 36 20 21 23 22 24 37 20 38 21 39 40 41 42 43 44 26 27 29 30 45 31 46 30 31 32 47 48 49 50 1.4736 1.4289 1.2555 1.381 1.4408 1.2545 1.2564 1.222 1.4397 1.2787 1.3254 1.4504 1.2777 1.2904 1.5191 1.5778 1.0973 1.0955 1.1036 1.4918 1.4042 1.4057 1.0967 1.4055 1.4062 1.4869 1.5238 1.5885 1.1035 1.3932 1.0871 1.3912 1.085 1.0851 1.0871 1.0911 1.0972 1.0972 1.4143 1.4116 1.4686 1.385 1.0862 1.3917 1.0805 1.4047 1.4017 1.4751 1.0888 1.085 1.087 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 11 1 17 3 7 7 7 12 12 13 1 1 1 11 11 34 2 2 8 15 15 18 7 7 14 20 20 21 9 9 9 22 22 24 14 14 20 14 14 21 16 16 18 16 16 19 3 3 3 17 17 42 9 9 16 4 4 5 26 26 27 25 25 30 25 25 31 30 30 31 10 10 25 26 26 28 27 27 28 6 6 28 1 3 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 12 22 15 13 23 29 12 13 33 13 33 33 11 34 35 34 35 35 8 11 11 18 19 19 14 36 36 21 23 23 22 24 37 24 37 37 20 38 38 21 39 39 18 40 40 19 41 41 17 42 43 42 43 43 16 44 44 5 17 17 27 29 29 30 45 45 31 46 46 31 32 32 25 47 47 28 48 48 28 49 49 28 50 50 107.2184 110.3022 122.5033 107.7527 123.3084 114.0906 113.1316 110.2246 114.7633 98.9817 111.773 106.595 104.5888 107.8843 111.2839 115.304 108.579 109.1553 127.1759 122.1408 110.6689 118.4868 123.17 118.2446 131.5659 115.3478 113.0862 118.4342 123.8549 117.6915 109.0912 113.1396 112.3119 111.4374 105.9689 104.627 121.3982 119.1743 119.419 120.5092 120.0337 119.4427 120.2286 118.937 120.781 121.1565 119.3782 119.456 108.442 109.1729 108.7151 108.9533 111.4768 110.0378 131.5965 115.3258 113.0081 128.439 115.2091 116.2371 118.6372 116.0935 125.2646 121.2064 119.1177 119.6758 119.8839 119.9525 120.1621 119.4547 120.8029 119.7423 132.7426 111.8783 115.3789 119.8367 121.0718 119.0914 120.9794 119.5868 119.4338 124.664 120.6243 114.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 8 22 10 10 10 15 15 15 11 11 1 1 23 23 23 17 17 3 3 7 7 7 13 13 13 33 33 33 7 7 12 12 33 33 18 18 19 19 15 15 19 19 15 15 18 18 21 21 23 23 20 20 23 23 20 20 21 21 9 9 9 24 24 24 37 37 37 9 9 22 22 37 37 14 14 38 38 14 14 39 39 27 27 29 29 26 26 29 29 26 26 27 27 25 25 45 45 25 25 46 46 31 31 32 32 30 30 32 32 30 30 31 1 1 1 1 3 3 3 3 7 7 7 7 7 8 8 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 8 12 12 12 10 22 22 22 11 11 11 15 15 13 13 17 17 17 23 23 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 32 32 32 13 11 34 35 29 17 42 43 12 13 33 14 36 2 11 22 24 37 16 44 25 47 1 34 35 1 34 35 1 34 35 2 8 2 8 2 8 7 36 7 36 20 38 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175.1984 -4.6296 -5.602 174.5699 -0.3154 179.7568 179.8115 -0.1163 -0.2103 179.8385 -179.7456 0.3032 -0.0785 179.8507 -179.9486 -0.0194 0.3423 -179.7065 -179.7862 0.165 0.1142 -179.8938 -179.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 416.25859999999966 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0.17075 0.17634 0.17894 0.18455 0.18573 0.19391 0.19658 0.20250 0.20402 0.21033 0.22315 0.23967 0.24166 0.25147 0.25868 0.27073 0.27706 0.27966 0.28638 0.29189 0.30071 0.30638 0.31219 0.31997 0.32295 0.33264 0.33802 0.36014 0.36742 0.37690 0.38266 0.40275 0.40884 0.41843 0.43274 0.44148 0.46529 0.48795 0.49654 0.50580 0.51693 0.51887 0.51924 0.52179 0.52988 0.54036 0.54436 0.54635 0.55109 0.55409 0.55815 0.55988 0.56507 0.57567 0.57866 0.57980 0.58283 0.58333 0.58640 0.59002 0.59131 0.59448 0.59874 0.60992 0.61364 0.61646 0.62138 0.62727 0.62964 0.63705 0.64457 0.64641 0.65022 0.65747 0.66193 0.66522 0.68155 0.68212 0.68551 0.69763 0.69961 0.70262 0.70671 0.70705 0.71450 0.71741 0.72944 0.73538 0.74631 0.74891 0.75969 0.77255 0.77662 0.78189 0.78913 0.79428 0.80085 0.80344 0.80500 0.81162 0.81331 0.81974 0.82752 0.82806 0.83491 0.83980 0.84542 0.84922 0.85188 0.85346 0.85904 0.86576 0.87305 0.87760 0.89046 0.89531 0.89759 0.90828 0.91383 0.91965 0.92189 0.93365 0.93614 0.94863 0.95539 0.96129 0.96811 0.97074 0.97241 0.97713 0.97948 0.98086 0.99104 1.00597 1.01364 1.01605 1.03459 1.04210 1.05516 1.05715 1.06748 1.07278 1.08446 1.09578 1.09815 1.10132 1.11254 1.11884 1.12662 1.13182 1.14853 1.15047 1.15876 1.16741 1.17201 1.19425 1.19945 1.20523 1.20692 1.22734 1.23654 1.23864 1.25489 1.26166 1.27439 1.27629 1.29487 1.30638 1.31042 1.31166 1.33537 1.35601 1.35804 1.36376 1.36911 1.37627 1.37899 1.38718 1.38898 1.39782 1.40188 1.41303 1.42441 1.43454 1.44302 1.44596 1.46225 1.46806 1.47183 1.48083 1.48911 1.49701 1.49966 1.50822 1.51850 1.51969 1.53949 1.54153 1.55060 1.57592 1.58492 1.60252 1.61980 1.62979 1.63776 1.65084 1.66221 1.69595 1.71539 1.71828 1.72839 1.73224 1.73958 1.74547 1.75149 1.75796 1.77202 1.77828 1.78652 1.79117 1.79662 1.80733 1.82101 1.82401 1.82661 1.83830 1.85583 1.86457 1.86699 1.87554 1.87787 1.88186 1.89462 1.90113 1.90529 1.90897 1.91312 1.91364 1.92139 1.92518 1.92904 1.93269 1.93745 1.93841 1.94320 1.95091 1.95812 1.96405 1.96830 1.97431 1.98178 1.98982 1.99104 2.00322 2.01397 2.01618 2.02438 2.03164 2.04240 2.04520 2.05150 2.05192 2.06920 2.07672 2.08154 2.09372 2.09658 2.10718 2.11015 2.11971 2.12160 2.13386 2.13488 2.13964 2.14605 2.15684 2.17786 2.18913 2.19661 2.20963 2.22465 2.23655 2.25272 2.26778 2.27309 2.28892 2.29359 2.29913 2.30028 2.30887 2.31018 2.32344 2.32958 2.34909 2.35127 2.37940 2.38424 2.39142 2.40104 2.40452 2.41396 2.41721 2.42192 2.42480 2.43640 2.43804 2.43888 2.44200 2.46727 2.47521 2.48499 2.49047 2.50064 2.50680 2.51617 2.52270 2.52900 2.53727 2.54455 2.54546 2.56079 2.57548 2.58148 2.58729 2.59723 2.59899 2.60480 2.61207 2.61555 2.61881 2.63408 2.63916 2.64415 2.65107 2.66948 2.67491 2.68834 2.70734 2.71080 2.71593 2.72822 2.73193 2.73860 2.74450 2.75831 2.76103 2.77146 2.78258 2.79151 2.79213 2.80639 2.81677 2.82951 2.83255 2.83378 2.85496 2.86211 2.87070 2.87697 2.90531 2.91101 2.93849 2.95531 2.96326 2.97552 2.98036 3.00639 3.02215 3.03869 3.05937 3.06273 3.06637 3.07365 3.08225 3.13913 3.15287 3.18648 3.19424 3.20020 3.21401 3.23115 3.25161 3.26744 3.27078 3.27086 3.28614 3.31650 3.36659 3.37076 3.42022 3.43376 3.44126 3.45150 3.46720 3.48876 3.50783 3.51276 3.53329 3.54252 3.75518 3.82739 3.83626 3.84881 3.89157 3.93177 4.03198 4.06193 4.06956 4.08453 4.10464 4.12319 4.12883 4.14895 4.15091 4.16398 4.19065 4.24712 4.26913 4.33267 4.35943 4.37721 4.42260 4.42533 4.44992 4.46686 4.53887 4.54316 4.55078 4.58135 4.72889 4.76606 4.84651 4.86893 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 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.479978 -0.678889 -0.405234 -0.643274 -0.642392 -0.465083 -0.385870 -0.391051 -0.376295 -0.168699 -0.057213 0.081238 0.475697 0.094572 0.026455 0.074455 -0.084611 -0.144860 -0.127121 -0.120200 -0.137292 0.114398 0.034595 0.547868 0.117738 -0.136926 -0.130080 0.054406 0.043108 -0.111720 -0.129100 0.259023 0.094299 0.089882 0.069594 0.101452 0.095542 0.104858 0.112246 0.117093 0.106464 0.102855 0.089811 0.096246 0.118716 0.137921 0.127881 0.118072 0.120505 0.088896 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3612 -25.3384 -18.1460 31.6237 -223.8870 -540.5251 -223.7091 -8.8164 2.5674 -56.3694 105.4867 -211.1514 105.6646 -8.8164 2.5674 -56.3694 -42.6076 -2096.2318 -186.2365 -386.8572 131.4398 -92.7112 0.1612 -126.1827 -790.9490 1.3731 -3867.1552 -55443.5619 -1884.0684 2138.1008 -461.1129 2558.9870 -3087.0138 -382.5053 -556.6885 -8030.0106 -962.1053 -7273.5241 216.6831 -1049.3059 673.6576 0 -1519.660766 8.393E-9 9.573E-7 78.4268063,-156.9858745,78.5590682,-6.5547506,1.9088136,-41.9092386 C01 [X(C22H18N4O6)] 2.3831604 -9.9339908 -6.3961422 -0.000001268 0.000000252 -0.000002532 -0.000000155 0.000000065 -0.000000751 0.000000199 -0.000000457 0.000001018 0.000001167 -0.000000078 0.000001874 0.000001148 0.000000296 0.000001137 0.000002316 0.000001197 -0.000000284 -0.000001372 -0.000000310 -0.000000857 -0.000000554 0.000000435 -0.000002192 0.000000002 0.000000008 0.000000003 -0.000000078 -0.000000429 0.000001839 -0.000001002 0.000000074 -0.000001550 -0.000001367 0.000000087 -0.000001860 0.000000093 0.000001019 -0.000001904 -0.000000777 -0.000000045 -0.000000271 -0.000001202 -0.000000699 -0.000000398 -0.000000367 -0.000000125 -0.000000260 0.000000039 -0.000000107 0.000001005 -0.000000350 -0.000000164 0.000000226 -0.000001165 -0.000000292 -0.000000893 -0.000000080 -0.000000294 0.000000067 -0.000000974 -0.000000111 -0.000000770 -0.000000204 -0.000000505 0.000001361 -0.000000392 -0.000000294 -0.000000123 0.000000221 -0.000000338 0.000001018 0.000000742 -0.000000113 0.000001263 0.000000939 0.000000023 0.000001157 0.000000894 0.000000227 0.000000489 0.000001566 0.000000714 0.000000154 0.000000408 -0.000000454 0.000001099 0.000001487 0.000000420 0.000000721 0.000001309 0.000000562 0.000000042 0.000001922 0.000000875 -0.000000132 -0.000001039 0.000000103 -0.000001613 -0.000002008 -0.000000178 -0.000002213 -0.000001717 -0.000000232 -0.000001735 -0.000001013 -0.000000554 0.000000265 -0.000000296 -0.000000443 0.000000992 -0.000000094 -0.000000225 0.000000545 -0.000001549 -0.000000341 -0.000001134 0.000000293 -0.000000074 0.000000515 -0.000001158 -0.000000146 -0.000001130 -0.000000267 -0.000000711 0.000001813 -0.000000801 -0.000000719 0.000001058 -0.000000205 0.000000171 -0.000000866 0.000000843 -0.000000121 0.000001576 0.000000584 0.000000203 0.000000462 0.000000045 -0.000000664 0.000002012 0.000001621 0.000000461 0.000000820 0.000001435 0.000000773 -0.000000348 0.000002182 0.000001257 -0.000000713 416.25859999999966 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;7;8;9;10;1;2;3;4;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4366,8.7367,.5156;-.4384,6.5578,2.4983;-.8484,-3.523,-.9934;-2.9609,-2.2493,.9927;-1.3481,-1,1.9673;4.3056,-8.1996,2.0928;-1.3745,6.6852,-.2478;.9523,8.2793,1.8301;.1035,-.956,-.416;-1.2719,-4.645,-1.6783;.0014,6.9486,.0843;.5043,8.2733,-.4632;.1421,7.2502,1.6267;-1.1692,4.167,-.3403;-1.8403,5.4992,-.356;-.0604,1.5605,-.3364;-1.3207,-1.2291,-.4437;-1.7507,3.133,.4108;-.0236,3.874,-1.1004;-1.2022,1.8524,.4294;.5259,2.5959,-1.0858;-1.5914,-2.3654,-1.4223;.5909,.2244,-.3763;-1.9241,-1.5431,.9917;.5496,-5.9709,-.5302;.9533,-7.3215,-.4155;1.2724,-4.9863,.1774;2.7411,-6.6992,1.0823;-.5993,-5.7124,-1.4076;2.0283,-7.6841,.3788;2.3551,-5.3564,.9697;3.8901,-7.0614,1.9335;.6935,6.1269,-.1387;1.0269,8.2146,-1.4243;-.3523,8.9625,-.5583;-2.9272,5.4317,-.4856;-1.9054,-.3677,-.8094;-2.6379,3.3425,1.0031;.4264,4.6408,-1.7223;-1.62,1.0785,1.065;1.4136,2.3889,-1.6781;-2.6572,-2.5984,-1.4088;-1.2769,-2.1025,-2.44;1.6854,.2822,-.427;.4058,-8.0849,-.9608;.9888,-3.9468,.0969;-.9793,-6.5789,-1.9465;2.3337,-8.7214,.4683;2.91,-4.5939,1.5105;4.3777,-6.2051,2.4436; Gaussian 16 GINC-ENVY 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 0 416.25859999999966 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;7;8;9;10;1;2;3;4;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4366,8.7367,.5156;-.4384,6.5578,2.4983;-.8484,-3.523,-.9934;-2.9609,-2.2493,.9927;-1.3481,-1,1.9673;4.3056,-8.1996,2.0928;-1.3745,6.6852,-.2478;.9523,8.2793,1.8301;.1035,-.956,-.416;-1.2719,-4.645,-1.6783;.0014,6.9486,.0843;.5043,8.2733,-.4632;.1421,7.2502,1.6267;-1.1692,4.167,-.3403;-1.8403,5.4992,-.356;-.0604,1.5605,-.3364;-1.3207,-1.2291,-.4437;-1.7507,3.133,.4108;-.0236,3.874,-1.1004;-1.2022,1.8524,.4294;.5259,2.5959,-1.0858;-1.5914,-2.3654,-1.4223;.5909,.2244,-.3763;-1.9241,-1.5431,.9918;.5496,-5.9709,-.5302;.9533,-7.3215,-.4155;1.2724,-4.9863,.1774;2.7411,-6.6992,1.0823;-.5993,-5.7124,-1.4076;2.0283,-7.6841,.3788;2.3551,-5.3564,.9697;3.8901,-7.0614,1.9335;.6935,6.1269,-.1387;1.0269,8.2146,-1.4243;-.3523,8.9625,-.5583;-2.9272,5.4317,-.4857;-1.9054,-.3677,-.8094;-2.6379,3.3425,1.0031;.4264,4.6408,-1.7223;-1.62,1.0785,1.065;1.4136,2.3889,-1.6781;-2.6572,-2.5984,-1.4088;-1.2769,-2.1025,-2.44;1.6854,.2822,-.427;.4058,-8.0849,-.9608;.9888,-3.9468,.0969;-.9793,-6.5789,-1.9465;2.3337,-8.7214,.4683;2.91,-4.5939,1.5105;4.3777,-6.2051,2.4436; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 2 3 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 25 25 25 26 26 27 27 28 28 28 29 30 31 32 8 12 13 10 22 24 24 32 11 15 13 17 23 29 12 13 33 34 35 15 18 19 36 20 21 23 22 24 37 20 38 21 39 40 41 42 43 44 26 27 29 30 45 31 46 30 31 32 47 48 49 50 1.4736 1.4289 1.2555 1.381 1.4408 1.2545 1.2564 1.222 1.4397 1.2787 1.3254 1.4504 1.2777 1.2904 1.5191 1.5778 1.0973 1.0955 1.1036 1.4918 1.4042 1.4057 1.0967 1.4055 1.4062 1.4869 1.5238 1.5885 1.1035 1.3932 1.0871 1.3912 1.085 1.0851 1.0871 1.0911 1.0972 1.0972 1.4143 1.4116 1.4686 1.385 1.0862 1.3917 1.0805 1.4047 1.4017 1.4751 1.0888 1.085 1.087 1.1096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 10 11 1 17 3 7 7 7 12 12 13 1 1 1 11 11 34 2 2 8 15 15 18 7 7 14 20 20 21 9 9 9 22 22 24 14 14 20 14 14 21 16 16 18 16 16 19 3 3 3 17 17 42 9 9 16 4 4 5 26 26 27 25 25 30 25 25 31 30 30 31 10 10 25 26 26 28 27 27 28 6 6 28 1 3 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 12 22 15 13 23 29 12 13 33 13 33 33 11 34 35 34 35 35 8 11 11 18 19 19 14 36 36 21 23 23 22 24 37 24 37 37 20 38 38 21 39 39 18 40 40 19 41 41 17 42 43 42 43 43 16 44 44 5 17 17 27 29 29 30 45 45 31 46 46 31 32 32 25 47 47 28 48 48 28 49 49 28 50 50 107.2184 110.3022 122.5033 107.7527 123.3084 114.0906 113.1316 110.2246 114.7633 98.9817 111.773 106.595 104.5888 107.8843 111.2839 115.304 108.579 109.1553 127.1759 122.1408 110.6689 118.4868 123.17 118.2446 131.5659 115.3478 113.0862 118.4342 123.8549 117.6915 109.0912 113.1396 112.3119 111.4374 105.9689 104.627 121.3982 119.1743 119.419 120.5092 120.0337 119.4427 120.2286 118.937 120.781 121.1565 119.3782 119.456 108.442 109.1729 108.7151 108.9533 111.4768 110.0378 131.5965 115.3258 113.0081 128.439 115.2091 116.2371 118.6372 116.0935 125.2646 121.2064 119.1177 119.6758 119.8839 119.9525 120.1621 119.4547 120.8029 119.7423 132.7426 111.8783 115.3789 119.8367 121.0718 119.0914 120.9794 119.5868 119.4338 124.664 120.6243 114.7116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 8 8 8 22 10 10 10 15 15 15 11 11 1 1 23 23 23 17 17 3 3 7 7 7 13 13 13 33 33 33 7 7 12 12 33 33 18 18 19 19 15 15 19 19 15 15 18 18 21 21 23 23 20 20 23 23 20 20 21 21 9 9 9 24 24 24 37 37 37 9 9 22 22 37 37 14 14 38 38 14 14 39 39 27 27 29 29 26 26 29 29 26 26 27 27 25 25 45 45 25 25 46 46 31 31 32 32 30 30 32 32 30 30 31 31 1 1 1 1 3 3 3 3 7 7 7 7 7 8 8 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 8 12 12 12 10 22 22 22 11 11 11 15 15 13 13 17 17 17 23 23 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 32 32 32 32 13 11 34 35 29 17 42 43 12 13 33 14 36 2 11 22 24 37 16 44 25 47 1 34 35 1 34 35 1 34 35 2 8 2 8 2 8 7 36 7 36 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 9 44 9 44 3 42 43 3 42 43 3 42 43 4 5 4 5 4 5 16 40 16 40 16 41 16 41 30 45 30 45 31 46 31 46 10 47 10 47 28 48 28 48 28 49 28 49 26 48 26 48 27 49 27 49 6 50 6 50 21.5729 -32.967 -156.2019 84.0798 176.1023 167.6087 49.0254 -71.0281 152.4774 -97.7489 22.5916 -7.6061 172.4926 177.6048 -1.0305 139.1059 -96.2481 21.9302 0.6149 -176.0881 -1.3233 178.5093 146.4723 -95.2297 27.5783 29.8498 148.1478 -89.0442 -82.1432 36.1548 158.9628 44.5163 -136.7679 163.3379 -17.9462 -80.6246 98.0913 135.8893 -44.2076 -47.7888 132.1142 177.6512 -3.4134 1.1459 -179.9188 -177.3695 1.2449 -1.0392 177.5751 1.6298 -175.7343 179.9859 2.6218 -1.5489 179.5666 179.9928 1.1084 40.6854 -142.5522 -140.9471 35.8153 58.8168 177.539 -60.8313 -66.8205 51.9017 173.5315 179.9421 -61.3357 60.294 -154.3815 29.1813 -31.0197 152.5431 83.0556 -93.3816 -1.4704 175.8445 179.5968 -3.0883 1.2777 -179.8387 -177.3448 1.5388 0.4432 -179.6831 179.6985 -0.4278 -0.1779 179.3584 -179.3589 0.1774 175.1984 -4.6296 -5.602 174.5699 -0.3154 179.7568 179.8115 -0.1163 -0.2103 179.8385 -179.7456 0.3032 -0.0785 179.8507 -179.9486 -0.0194 0.3423 -179.7065 -179.7862 0.165 0.1142 -179.8938 -179.7556 0.2364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00259 0.00347 0.00387 0.00512 0.00565 0.00667 0.00697 0.00910 0.01135 0.01482 0.01539 0.01664 0.01697 0.01791 0.01803 0.02034 0.02130 0.02224 0.02289 0.02321 0.02352 0.02478 0.02513 0.02550 0.02610 0.02694 0.02767 0.02806 0.02858 0.02911 0.03097 0.03487 0.04135 0.04463 0.04589 0.04676 0.04738 0.04909 0.05199 0.05281 0.06013 0.06100 0.06417 0.06821 0.07227 0.07783 0.08008 0.09057 0.09487 0.10289 0.10710 0.11033 0.11482 0.11523 0.11705 0.11779 0.12107 0.12244 0.12570 0.12822 0.13104 0.13667 0.13750 0.13992 0.14351 0.14544 0.14856 0.16208 0.16920 0.16981 0.17858 0.18059 0.18133 0.18194 0.18520 0.19091 0.19148 0.19259 0.19395 0.19734 0.20223 0.20865 0.21639 0.22592 0.22867 0.23170 0.23671 0.25331 0.26748 0.27581 0.27961 0.28098 0.28611 0.28745 0.29031 0.29520 0.30378 0.30844 0.30915 0.31556 0.31638 0.32057 0.32810 0.33131 0.33216 0.33676 0.33780 0.34095 0.34986 0.35133 0.35457 0.35633 0.35836 0.35843 0.35934 0.35979 0.36100 0.36286 0.36319 0.36572 0.37009 0.40180 0.40279 0.41638 0.41997 0.43518 0.44084 0.45183 0.45591 0.45907 0.46097 0.46242 0.50354 0.50969 0.53289 0.56455 0.58330 0.69395 0.75008 0.76072 0.79188 0.80776 0.82585 Angle between quadratic step and forces= 76.83 degrees. 1 2 0.00000763 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 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 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 2.78478 2.70025 2.37257 2.60978 2.72280 2.37063 2.37423 2.30933 2.72064 2.41644 2.50473 2.74083 2.41452 2.43842 2.87059 2.98165 2.07351 2.07025 2.08544 2.81901 2.65347 2.65643 2.07249 2.65595 2.65736 2.80991 2.87952 3.00175 2.08531 2.63282 2.05433 2.62905 2.05031 2.05059 2.05429 2.06192 2.07340 2.07333 2.67265 2.66757 2.77519 2.61724 2.05268 2.63002 2.04186 2.65448 2.64882 2.78754 2.05755 2.05036 2.05423 2.09689 1.87131 1.92514 2.13809 1.88064 2.15214 1.99126 1.97452 1.92378 2.00300 1.72756 1.95081 1.86043 1.82542 1.88294 1.94227 2.01243 1.89506 1.90512 2.21964 2.13176 1.93154 2.06798 2.14972 2.06376 2.29626 2.01320 1.97373 2.06707 2.16167 2.05410 1.90400 1.97466 1.96021 1.94495 1.84951 1.82609 2.11880 2.07998 2.08426 2.10328 2.09498 2.08467 2.09839 2.07584 2.10803 2.11458 2.08354 2.08490 1.89267 1.90543 1.89744 1.90159 1.94564 1.92052 2.29679 2.01281 1.97236 2.24168 2.01078 2.02872 2.07061 2.02621 2.18628 2.11545 2.07900 2.08874 2.09237 2.09357 2.09722 2.08488 2.10841 2.08990 2.31680 1.95265 2.01374 2.09154 2.11310 2.07854 2.11149 2.08718 2.08451 2.17580 2.10529 2.00210 0.37652 -0.57538 -2.72624 1.46747 3.07356 2.92532 0.85565 -1.23967 2.66123 -1.70604 0.39430 -0.13275 3.01056 3.09979 -0.01799 2.42786 -1.67985 0.38275 0.01073 -3.07332 -0.02310 3.11557 2.55642 -1.66207 0.48133 0.52098 2.58567 -1.55411 -1.43367 0.63102 2.77442 0.77696 -2.38705 2.85078 -0.31322 -1.40716 1.71202 2.37172 -0.77157 -0.83407 2.30583 3.10060 -0.05958 0.02000 -3.14017 -3.09568 0.02173 -0.01814 3.09927 0.02844 -3.06714 3.14135 0.04576 -0.02703 3.13403 3.14147 0.01934 0.71009 -2.48800 -2.45999 0.62509 1.02655 3.09864 -1.06171 -1.16624 0.90586 3.02870 3.14058 -1.07051 1.05233 -2.69447 0.50931 -0.54140 2.66238 1.44959 -1.62982 -0.02566 3.06907 3.13456 -0.05390 0.02230 -3.13878 -3.09525 0.02686 0.00773 -3.13606 3.13633 -0.00747 -0.00311 3.13039 -3.13040 0.00310 3.05779 -0.08080 -0.09777 3.04682 -0.00551 3.13735 3.13830 -0.00203 -0.00367 3.13877 -3.13715 0.00529 -0.00137 3.13899 -3.14070 -0.00034 0.00597 -3.13647 -3.13786 0.00288 0.00199 -3.13974 -3.13733 0.00413 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2.78478 2.70025 2.37257 2.60978 2.72280 2.37063 2.37423 2.30933 2.72064 2.41644 2.50473 2.74083 2.41452 2.43842 2.87059 2.98165 2.07351 2.07025 2.08544 2.81901 2.65347 2.65643 2.07249 2.65595 2.65736 2.80991 2.87952 3.00175 2.08531 2.63282 2.05433 2.62905 2.05031 2.05059 2.05429 2.06192 2.07340 2.07333 2.67265 2.66757 2.77519 2.61724 2.05268 2.63002 2.04186 2.65448 2.64882 2.78754 2.05755 2.05036 2.05423 2.09689 1.87131 1.92514 2.13809 1.88064 2.15214 1.99126 1.97452 1.92378 2.00300 1.72756 1.95081 1.86043 1.82542 1.88294 1.94227 2.01243 1.89506 1.90512 2.21964 2.13176 1.93154 2.06798 2.14972 2.06376 2.29626 2.01320 1.97373 2.06707 2.16167 2.05410 1.90400 1.97466 1.96021 1.94495 1.84951 1.82609 2.11880 2.07998 2.08426 2.10328 2.09498 2.08467 2.09839 2.07584 2.10803 2.11458 2.08354 2.08490 1.89267 1.90543 1.89744 1.90159 1.94564 1.92052 2.29679 2.01281 1.97236 2.24168 2.01078 2.02872 2.07061 2.02621 2.18628 2.11545 2.07900 2.08874 2.09237 2.09357 2.09722 2.08488 2.10841 2.08990 2.31679 1.95265 2.01374 2.09154 2.11310 2.07854 2.11149 2.08718 2.08451 2.17580 2.10529 2.00210 0.37652 -0.57538 -2.72624 1.46747 3.07357 2.92531 0.85564 -1.23969 2.66124 -1.70604 0.39430 -0.13275 3.01056 3.09979 -0.01799 2.42786 -1.67985 0.38275 0.01073 -3.07332 -0.02309 3.11557 2.55642 -1.66207 0.48133 0.52098 2.58567 -1.55411 -1.43367 0.63102 2.77443 0.77696 -2.38705 2.85079 -0.31322 -1.40716 1.71202 2.37172 -0.77156 -0.83407 2.30584 3.10060 -0.05958 0.02000 -3.14017 -3.09568 0.02173 -0.01814 3.09927 0.02844 -3.06714 3.14135 0.04576 -0.02703 3.13403 3.14147 0.01934 0.71009 -2.48801 -2.45999 0.62509 1.02655 3.09864 -1.06171 -1.16624 0.90585 3.02869 3.14058 -1.07051 1.05233 -2.69446 0.50931 -0.54139 2.66238 1.44960 -1.62981 -0.02566 3.06907 3.13456 -0.05390 0.02230 -3.13878 -3.09525 0.02686 0.00773 -3.13606 3.13633 -0.00747 -0.00311 3.13040 -3.13040 0.00310 3.05780 -0.08079 -0.09777 3.04683 -0.00550 3.13735 3.13830 -0.00203 -0.00367 3.13877 -3.13715 0.00529 -0.00137 3.13899 -3.14070 -0.00034 0.00597 -3.13647 -3.13786 0.00288 0.00199 -3.13974 -3.13733 0.00413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.689332e-12 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 1 1 2 3 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 25 25 25 26 26 27 27 28 28 28 29 30 31 32 8 12 13 10 22 24 24 32 11 15 13 17 23 29 12 13 33 34 35 15 18 19 36 20 21 23 22 24 37 20 38 21 39 40 41 42 43 44 26 27 29 30 45 31 46 30 31 32 47 48 49 50 1.4736 1.4289 1.2555 1.381 1.4408 1.2545 1.2564 1.222 1.4397 1.2787 1.3254 1.4504 1.2777 1.2904 1.5191 1.5778 1.0973 1.0955 1.1036 1.4918 1.4042 1.4057 1.0967 1.4055 1.4062 1.4869 1.5238 1.5885 1.1035 1.3932 1.0871 1.3912 1.085 1.0851 1.0871 1.0911 1.0972 1.0972 1.4143 1.4116 1.4686 1.385 1.0862 1.3917 1.0805 1.4047 1.4017 1.4751 1.0888 1.085 1.087 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 11 1 17 3 7 7 7 12 12 13 1 1 1 11 11 34 2 2 8 15 15 18 7 7 14 20 20 21 9 9 9 22 22 24 14 14 20 14 14 21 16 16 18 16 16 19 3 3 3 17 17 42 9 9 16 4 4 5 26 26 27 25 25 30 25 25 31 30 30 31 10 10 25 26 26 28 27 27 28 6 6 28 1 3 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 12 22 15 13 23 29 12 13 33 13 33 33 11 34 35 34 35 35 8 11 11 18 19 19 14 36 36 21 23 23 22 24 37 24 37 37 20 38 38 21 39 39 18 40 40 19 41 41 17 42 43 42 43 43 16 44 44 5 17 17 27 29 29 30 45 45 31 46 46 31 32 32 25 47 47 28 48 48 28 49 49 28 50 50 107.2184 110.3022 122.5033 107.7527 123.3084 114.0906 113.1316 110.2246 114.7633 98.9817 111.773 106.595 104.5888 107.8843 111.2839 115.304 108.579 109.1553 127.1759 122.1408 110.6689 118.4868 123.17 118.2446 131.5659 115.3478 113.0862 118.4342 123.8549 117.6915 109.0912 113.1396 112.3119 111.4374 105.9689 104.627 121.3982 119.1743 119.419 120.5092 120.0337 119.4427 120.2286 118.937 120.781 121.1565 119.3782 119.456 108.442 109.1729 108.7151 108.9533 111.4768 110.0378 131.5965 115.3258 113.0081 128.439 115.2091 116.2371 118.6372 116.0935 125.2646 121.2064 119.1177 119.6758 119.8839 119.9525 120.1621 119.4547 120.8029 119.7423 132.7426 111.8783 115.3789 119.8367 121.0718 119.0914 120.9794 119.5868 119.4338 124.664 120.6243 114.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 8 22 10 10 10 15 15 15 11 11 1 1 23 23 23 17 17 3 3 7 7 7 13 13 13 33 33 33 7 7 12 12 33 33 18 18 19 19 15 15 19 19 15 15 18 18 21 21 23 23 20 20 23 23 20 20 21 21 9 9 9 24 24 24 37 37 37 9 9 22 22 37 37 14 14 38 38 14 14 39 39 27 27 29 29 26 26 29 29 26 26 27 27 25 25 45 45 25 25 46 46 31 31 32 32 30 30 32 32 30 30 31 1 1 1 1 3 3 3 3 7 7 7 7 7 8 8 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 8 12 12 12 10 22 22 22 11 11 11 15 15 13 13 17 17 17 23 23 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 32 32 32 13 11 34 35 29 17 42 43 12 13 33 14 36 2 11 22 24 37 16 44 25 47 1 34 35 1 34 35 1 34 35 2 8 2 8 2 8 7 36 7 36 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 9 44 9 44 3 42 43 3 42 43 3 42 43 4 5 4 5 4 5 16 40 16 40 16 41 16 41 30 45 30 45 31 46 31 46 10 47 10 47 28 48 28 48 28 49 28 49 26 48 26 48 27 49 27 49 6 50 6 21.5729 -32.967 -156.2019 84.0798 176.1023 167.6087 49.0254 -71.0281 152.4774 -97.7489 22.5916 -7.6061 172.4926 177.6048 -1.0305 139.1059 -96.2481 21.9302 0.6149 -176.0881 -1.3233 178.5093 146.4723 -95.2297 27.5783 29.8498 148.1478 -89.0442 -82.1432 36.1548 158.9628 44.5163 -136.7679 163.3379 -17.9462 -80.6246 98.0913 135.8893 -44.2076 -47.7888 132.1142 177.6512 -3.4134 1.1459 -179.9188 -177.3695 1.2449 -1.0392 177.5751 1.6298 -175.7343 179.9859 2.6218 -1.5489 179.5666 179.9928 1.1084 40.6854 -142.5522 -140.9471 35.8153 58.8168 177.539 -60.8313 -66.8205 51.9017 173.5315 179.9421 -61.3357 60.294 -154.3815 29.1813 -31.0197 152.5431 83.0556 -93.3816 -1.4704 175.8445 179.5968 -3.0883 1.2777 -179.8387 -177.3448 1.5388 0.4432 -179.6831 179.6985 -0.4278 -0.1779 179.3584 -179.3589 0.1774 175.1984 -4.6296 -5.602 174.5699 -0.3154 179.7568 179.8115 -0.1163 -0.2103 179.8385 -179.7456 0.3032 -0.0785 179.8507 -179.9486 -0.0194 0.3423 -179.7065 -179.7862 0.165 0.1142 -179.8938 -179.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 50 50 50 1.00e+00 60 F 0.000000 3.492034 0.000000 12.561759 10.676227 0.000000 11.843002 9.284068 3.166970 0.000000 10.230539 7.630781 3.921860 2.260961 0.000000 17.249787 15.506397 7.613073 9.456148 9.154982 0.000000 3.562772 2.904076 10.248874 9.158608 7.998055 16.102705 0.000000 1.473644 2.311763 12.268186 11.263446 9.561121 16.818592 3.503278 0.000000 9.828205 8.077388 2.797991 3.612163 2.790927 8.741915 7.784640 9.542354 0.000000 13.828140 11.984984 1.381035 3.965628 5.155773 7.613499 11.420546 13.575422 4.134399 0.000000 2.332976 2.484672 10.561192 9.705779 8.279316 15.875393 1.439701 2.392211 7.921143 11.795752 0.000000 1.428913 3.550005 11.885458 11.173754 9.763848 17.097911 2.469524 2.336678 9.238168 13.096322 1.519053 0.000000 2.262645 1.255511 11.131402 10.013555 8.390619 16.007746 2.476459 1.325448 8.456757 12.426491 1.577823 2.354871 0.000000 5.329537 3.782529 7.724381 6.793863 5.661736 13.741402 2.528183 5.110973 5.279316 8.913593 3.047591 4.435900 3.885161 0.000000 4.688100 3.351537 9.098933 7.944443 6.919506 15.212662 1.278723 4.506253 6.741813 10.245784 2.384610 3.633763 3.305543 1.491757 0.000000 7.379995 5.757709 5.185995 4.969315 3.677121 10.964572 5.291216 7.131713 2.523114 6.463455 5.404892 6.737725 6.022261 2.832569 4.322256 0.000000 10.384609 8.370767 2.405619 2.407156 2.422041 9.310003 7.916914 10.037266 1.450387 3.632414 8.300763 9.676141 8.850184 5.399291 6.748961 3.062993 0.000000 6.447572 4.220100 6.862044 5.547238 4.434652 12.958948 3.632276 5.983764 4.565249 8.067810 4.211383 5.680867 4.691793 1.404156 2.488999 2.426538 4.465755 0.000000 5.328150 4.508408 7.443611 7.106609 5.909391 13.217759 3.233377 5.380235 4.879920 8.629314 3.295102 4.476470 4.343199 1.405721 2.548731 2.436667 5.306200 2.411619 0.000000 7.373153 5.196536 5.571761 4.498266 3.243830 11.582068 4.883028 6.921583 3.210423 6.831043 5.247778 6.703507 5.690064 2.439499 3.784620 1.405467 3.205047 1.393230 2.795781 0.000000 6.411135 5.428809 6.272043 6.320931 5.075799 11.871507 4.586452 6.401941 3.639151 7.484234 4.537660 5.711466 5.400670 2.428435 3.815810 1.406216 4.295724 2.776869 1.391234 2.415552 0.000000 11.669578 9.814413 1.440844 2.778750 3.662353 9.009330 9.129006 11.417390 2.423060 2.316060 9.568562 10.885467 10.235261 6.634849 7.940452 4.351482 1.523774 5.798031 6.441368 4.622765 5.404662 0.000000 8.600571 7.030989 4.061437 4.539701 3.278923 9.531977 6.754336 8.359440 1.277708 5.373621 6.765745 8.049868 7.319555 4.317833 5.808181 1.486939 2.402390 3.816090 3.771142 2.552409 2.476250 3.544445 0.000000 10.825647 8.372643 3.002957 1.254485 1.256391 9.183120 8.339256 10.269168 2.537232 4.144367 8.754464 10.216476 9.055111 5.911867 7.170629 3.856128 1.588458 4.715220 6.110174 3.516663 5.239296 2.571840 3.364649 0.000000 14.771330 12.927277 2.856739 5.337905 5.877785 5.094623 12.804570 14.449899 5.035931 2.528631 12.945717 14.244410 13.402064 10.284319 11.717706 7.558507 5.097981 9.436973 9.877996 8.074220 8.584823 4.287075 6.197295 5.295313 0.000000 16.092375 14.249923 4.243630 6.559837 7.136906 4.277968 14.199739 15.761531 6.421914 3.702672 14.310548 15.601318 14.736445 11.683161 13.121647 8.939972 6.502947 10.830029 11.258845 9.461493 9.949205 5.661421 7.554648 6.606747 1.414306 0.000000 13.728098 11.898664 2.830180 5.106586 5.095216 4.816035 11.975373 13.371927 4.238102 3.167629 12.002759 13.297259 12.373756 9.487495 10.950755 6.700794 4.607188 8.666939 9.045261 7.276991 7.722880 4.198745 5.284133 4.768245 1.411617 2.430345 0.000000 15.501252 13.706239 5.223170 7.233485 7.070057 2.391623 14.065859 15.103407 6.495083 5.286338 13.955825 15.217345 14.199904 11.635682 13.109502 8.836494 6.982022 10.830454 11.144498 9.439567 9.798327 6.620078 7.395058 6.953957 2.816662 2.413955 2.431047 0.000000 14.717985 12.877844 2.242110 4.830319 5.844455 6.519032 12.475797 14.444967 4.909187 1.290357 12.762768 14.060935 13.333639 9.953235 11.328993 7.371079 4.642096 9.103433 9.608565 7.807963 8.390337 3.490967 6.142105 4.989473 1.468568 2.446230 2.557954 4.281628 0.000000 16.432034 14.608496 5.241508 7.403163 7.655121 2.896488 14.779997 16.065301 7.043015 4.935554 14.775413 16.052151 15.104626 12.295979 13.758869 9.504593 7.318418 11.458244 11.831671 10.068953 10.491999 6.680950 8.073470 7.328641 2.438898 1.384982 2.808972 1.404688 3.739473 0.000000 14.130282 12.332371 4.180640 6.157512 5.804046 3.626201 12.664584 13.734607 5.133567 4.546818 12.559373 13.829242 12.816239 10.238783 11.713380 7.442053 5.704706 9.446663 9.754168 8.056854 8.414925 5.499330 6.005789 5.731757 2.426384 2.783086 1.391747 1.401696 3.808853 2.423695 0.000000 16.050239 14.301634 6.598543 8.424872 8.011272 1.222043 14.880950 15.619783 7.558756 6.747668 14.656846 15.885899 14.797458 12.523770 13.994594 9.751740 8.174302 11.750017 12.004365 10.375431 10.662963 7.959949 8.324847 8.071142 4.291670 3.769701 3.773908 1.475101 5.756592 2.504240 2.488411 0.000000 2.791235 2.901877 9.809654 9.208482 7.706903 14.942411 2.144783 2.928459 7.112911 11.057449 1.097252 2.178991 2.163886 2.711347 2.619396 4.632477 7.632947 3.903847 2.552414 4.710413 3.659659 8.887487 5.908229 8.182877 12.104991 13.453763 11.132772 13.045808 11.977111 13.885069 11.655761 13.727535 0.000000 2.050232 4.503237 11.894307 11.455923 10.102096 17.103959 3.080593 3.255885 9.272016 13.065932 2.220431 1.095532 3.319805 4.730825 4.090894 6.829582 9.780466 6.075023 4.477668 6.991630 5.651142 10.899163 8.070461 10.476598 14.221654 15.568985 13.299984 15.219832 14.021653 16.031985 13.844434 15.900639 2.474314 0.000000 2.098679 3.890128 12.502878 11.615224 10.325713 17.979428 2.515395 2.805997 9.929973 13.684368 2.143270 1.103567 2.819634 4.869367 3.774761 7.411037 10.238133 6.072687 5.127811 7.228462 6.448424 11.428087 8.790720 10.734992 14.960557 16.336805 14.062299 16.048308 14.701472 16.842045 14.652473 16.762224 3.051232 1.792056 0.000000 5.564857 4.045525 9.206834 7.822032 7.062380 15.645231 2.009647 5.340621 7.070567 10.281122 3.347024 4.455407 4.146016 2.170519 1.096715 4.819443 6.851959 2.733478 3.351943 4.077317 4.508379 7.965929 6.285311 7.199792 11.920924 13.330656 11.252142 13.481351 11.421894 14.047391 12.099752 14.436272 3.703132 4.925511 4.370507 0.000000 9.788498 7.813824 3.332701 2.811073 2.901859 10.408550 7.095117 9.481803 2.129927 4.410329 7.613402 8.977440 8.255914 4.618033 5.884806 2.710344 1.103500 3.710483 4.649546 2.637877 3.843289 2.113008 2.601899 2.150859 6.123745 7.528747 5.692426 8.078164 5.534361 8.391424 6.797396 9.269180 7.027446 9.090296 9.461890 5.897640 0.000000 6.777583 4.172696 7.370434 5.601128 4.631491 13.513670 3.786048 6.159976 5.292110 8.535527 4.562231 6.027956 4.836054 2.154452 2.671060 3.407818 4.972738 1.087107 3.397330 2.147278 3.863957 6.289470 4.695806 4.937512 9.962425 11.341496 9.238019 11.391924 9.589494 11.989571 10.030066 12.317558 4.489420 6.562027 6.264609 2.581598 4.193748 0.000000 4.775400 4.715490 8.294859 8.143630 6.969968 13.945592 3.097805 5.112170 5.756343 9.439941 2.961471 3.845284 4.254997 2.163321 2.782294 3.412638 6.256483 3.400471 1.084978 3.880373 2.143984 7.297135 4.619930 7.150651 10.679164 12.045003 9.849165 11.908823 10.408669 12.604992 10.531476 12.739912 2.188028 3.636129 4.542850 3.660734 5.599664 4.301474 0.000000 8.263890 5.785558 5.099632 3.588525 2.282127 11.056733 5.763553 7.684606 3.050121 6.356493 6.168395 7.655951 6.442865 3.423063 4.648722 2.151436 2.773283 2.160087 3.879767 1.085127 3.396094 4.248277 2.774006 2.640212 7.546216 8.909171 6.777566 8.916950 7.298768 9.516536 7.564279 9.867801 5.682254 8.007937 8.148554 4.802481 2.384693 2.483092 4.964565 0.000000 6.716190 6.184803 6.366791 6.912487 5.692108 11.605958 5.317646 6.871445 3.807578 7.529103 5.088398 6.076947 6.014201 3.409139 4.691482 2.158480 4.700027 3.863930 2.145861 3.401722 1.087081 5.630125 2.656395 5.807654 8.482306 9.802897 7.606293 9.590351 8.351989 10.299234 8.239341 10.415600 4.106239 5.844083 6.898141 5.433540 4.401089 4.951026 2.459268 4.294711 0.000000 12.204337 10.199191 2.073455 2.445649 3.958110 9.597666 9.443398 11.909770 3.362182 2.485985 10.022134 11.361491 10.679191 7.009056 8.206527 5.018941 2.143003 6.081190 6.994496 5.030480 6.100601 1.091120 4.425409 2.722777 4.735926 6.027415 4.864162 7.222476 3.732543 7.142425 6.195745 8.599822 9.432481 11.423419 11.819002 8.087481 2.429039 6.411829 7.874848 4.551382 6.443389 0.000000 11.557922 10.004497 2.072286 3.826407 4.543710 9.427937 9.057481 11.444826 2.704869 2.654183 9.483079 10.711556 10.296811 6.612641 7.902297 4.395729 2.179441 5.980077 6.251673 4.886763 5.211411 1.097197 3.627916 3.536794 4.684875 6.025812 4.654736 7.048507 3.815302 7.072864 5.950316 8.391506 8.769354 10.619874 11.261794 7.956549 2.462360 6.584449 6.992025 4.745720 5.290723 1.792982 0.000000 8.510540 7.242312 4.606529 5.478316 4.071646 9.227930 7.098831 8.341801 2.008886 5.881154 6.894864 8.078043 7.426516 4.821638 6.297059 2.165655 3.364631 4.542642 4.034254 3.396611 2.670581 4.328621 1.097162 4.286330 6.356175 7.638795 5.319043 7.220232 6.489691 8.014281 5.847462 8.022533 5.935349 8.021985 8.917236 6.913537 3.669128 5.486478 4.718156 3.712910 2.465218 5.302784 4.302769 0.000000 16.917681 15.069371 4.731293 7.014683 7.864232 4.954425 14.894061 16.609460 7.156051 3.893939 15.075253 16.366087 15.554125 12.368335 13.781846 9.676830 7.088710 11.505322 11.967419 10.162111 10.682243 6.075751 8.331877 7.213593 2.162236 1.086231 3.412935 3.398283 2.615115 2.141895 3.869306 4.643821 14.238511 16.317951 17.068959 13.929586 8.057275 11.987779 12.748530 9.600831 10.546586 6.299577 6.388218 8.481158 0.000000 12.698238 10.869624 2.178031 4.391435 4.200367 5.750736 10.896882 12.348321 3.160925 2.958020 10.940054 12.242495 11.332677 8.407251 9.870945 5.623034 3.607177 7.597772 7.976382 6.208168 6.664825 3.386173 4.216719 3.881162 2.164077 3.413579 1.080507 3.408429 2.811297 3.889457 2.148397 4.635904 10.080780 12.256214 12.995226 10.179894 4.691249 8.191938 8.796174 5.744259 6.593276 4.168801 3.869255 4.317794 4.310797 0.000000 15.699180 13.878758 3.203729 5.595640 6.824789 6.846349 13.378218 15.451803 5.927138 1.974232 13.714206 14.999630 14.327205 10.866945 12.212761 8.347818 5.567278 10.023551 10.530513 8.762483 9.337201 4.289881 7.156475 5.906324 2.170910 2.574873 3.481009 4.798894 1.088806 3.959043 4.595301 6.244843 12.942332 14.938054 15.615795 12.254893 6.381931 10.482591 11.309654 8.253190 9.285410 4.353036 4.513374 7.515515 2.271142 3.870000 0.000000 17.481190 15.660735 6.267845 8.378349 8.684640 2.607655 15.862732 17.110985 8.127555 5.850282 15.847318 17.118269 16.162864 13.380439 14.843449 10.587583 8.385739 12.538420 12.909755 11.149414 11.565713 7.705822 9.153033 8.362458 3.427190 2.155587 3.893865 2.152308 4.601747 1.085006 3.402236 2.706455 14.950997 17.091492 17.916138 15.129366 9.454472 13.059138 13.674300 10.584235 11.353065 8.119363 8.081179 9.071174 2.482794 4.974325 4.625725 0.000000 13.448627 11.685343 4.641310 6.342943 5.590696 3.909929 12.192867 13.025105 4.982191 5.259205 11.988509 13.238140 12.163814 9.839679 11.310174 7.078910 5.747978 9.090436 9.334240 7.722264 8.007414 5.816323 5.670473 5.739735 3.410560 3.870109 2.147696 2.154991 4.699118 3.406968 1.087049 2.688523 11.071110 13.274704 14.096029 11.771583 6.814029 9.696558 10.094555 7.272909 7.820839 6.595286 6.272486 5.387921 4.956330 2.471397 5.569281 4.295868 0.000000 15.350044 13.641412 6.805816 8.462241 7.752720 2.026374 14.369768 14.896508 7.348432 7.165382 14.061963 15.266852 14.129872 12.087153 13.545921 9.366412 8.097455 11.352942 11.555053 10.005755 10.234814 8.081993 7.976854 7.972122 4.853170 4.598684 4.032873 2.185347 6.312376 3.459884 2.642648 1.109629 13.127099 15.300869 16.169088 14.048390 9.172532 11.935275 12.272004 9.535386 9.981500 8.794291 8.523879 7.587720 5.558782 4.700175 6.936141 3.796298 2.370838 0.000000 0.2957369 0.0376418 0.0354338 2 -1519.66076604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.20D-14 1.00D-09 XBig12= 5.33D+02 9.16D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.20D-14 1.00D-09 XBig12= 1.10D+02 1.94D+00. 150 vectors produced by pass 2 Test12= 5.20D-14 1.00D-09 XBig12= 9.83D-01 1.11D-01. 150 vectors produced by pass 3 Test12= 5.20D-14 1.00D-09 XBig12= 5.44D-03 7.03D-03. 150 vectors produced by pass 4 Test12= 5.20D-14 1.00D-09 XBig12= 1.37D-05 2.29D-04. 136 vectors produced by pass 5 Test12= 5.20D-14 1.00D-09 XBig12= 1.76D-08 1.05D-05. 47 vectors produced by pass 6 Test12= 5.20D-14 1.00D-09 XBig12= 1.88D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 5.20D-14 1.00D-09 XBig12= 1.81D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 936 with 153 vectors. Isotropic polarizability for W= 0.000000 400.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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