Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 31-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 78 78 (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 456.2727999999996 -1 1 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78/rA:78nO0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6263,21.5676,-.6956;3.2583,17.7548,-.314;6.2809,17.1883,2.537;3.6256,16.4131,2.2128;7.4335,25.742,-1.0461;1.7414,16.652,-4.77;2.8886,18.549,-5.0322;-8.9065,11.1736,-2.5488;-9.3363,13.0772,-3.6505;6.0355,21.1879,.628;6.9132,22.04,-.2686;6.4139,19.7021,.8285;5.189,18.7476,.9842;7.0178,23.5659,-.0092;5.6791,17.2873,1.2457;4.2388,18.8148,-.2527;4.5384,16.2444,1.1261;7.3246,24.3464,-1.3278;3.7731,16.4049,-.2186;8.0933,23.8022,1.0877;4.5742,15.941,-1.4829;6.2477,24.1727,-2.4296;3.7182,15.9823,-2.6806;2.87,14.8204,-2.9487;3.6817,17.1135,-3.4305;2.7861,17.4497,-4.4383;.3841,16.9688,-4.4491;-.5194,15.7815,-4.8388;-1.8888,15.8027,-4.119;-2.7292,14.5756,-4.5428;-4.0952,14.5259,-3.8225;-4.9421,13.3155,-4.2874;-6.3253,13.263,-3.5931;-7.1812,12.0599,-4.0723;-8.54,12.1412,-3.4125;6.3893,16.2632,2.7694;3.3526,15.5521,2.5379;7.444,25.8768,-.0956;5.6169,21.3135,1.6265;7.9365,21.94,-.6307;6.9139,19.4002,-.0918;6.9482,19.6612,1.7777;4.6078,19.0809,1.8439;6.062,23.9466,.3509;6.4744,17.0412,.5421;4.8536,18.661,-1.1395;3.6441,19.7228,-.1526;4.9343,15.234,1.2281;8.2907,24.0119,-1.7058;2.8758,15.7861,-.2057;7.6364,23.7018,2.0722;8.8899,23.0661,.98;8.5079,24.8045,.98;5.3607,16.674,-1.6627;4.8297,14.8904,-1.3448;6.0759,23.1108,-2.6055;5.3187,24.6426,-2.1069;6.5916,24.6426,-3.3511;2.5483,14.3798,-2.005;1.996,15.1327,-3.5204;3.4337,14.0831,-3.5204;4.463,17.8364,-3.1959;.3573,17.0731,-3.3644;.1239,17.8153,-5.0846;-.7343,15.9043,-5.9004;-.0068,14.8865,-4.4865;-1.6842,15.6885,-3.0545;-2.4185,16.684,-4.4806;-2.9493,14.7088,-5.602;-2.1769,13.698,-4.207;-3.8781,14.3614,-2.767;-4.6378,15.4182,-4.1346;-5.1406,13.4733,-5.3475;-4.4046,12.4255,-3.9602;-6.1264,13.0925,-2.5351;-6.8571,14.1601,-3.9101;-7.3482,12.1844,-5.1423;-6.7078,11.1529,-3.6965; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 10 11 16 19 15 36 17 37 18 38 26 27 26 35 35 11 12 39 14 40 13 41 42 15 16 43 18 20 44 17 45 46 47 19 48 22 49 21 50 51 52 53 23 54 55 56 57 58 24 25 59 60 61 26 62 28 63 64 29 65 66 30 67 68 31 69 70 32 71 72 33 73 74 34 75 76 35 77 78 1.4365 1.4359 1.4452 1.4478 1.4281 0.96 1.4292 0.96 1.4279 0.96 1.3556 1.4303 1.2536 1.3478 1.2518 1.5167 1.5463 1.09 1.5513 1.09 1.5607 1.09 1.09 1.5624 1.5613 1.09 1.5628 1.5542 1.09 1.5502 1.09 1.09 1.09 1.5556 1.09 1.5504 1.09 1.567 1.09 1.09 1.09 1.09 1.4728 1.09 1.09 1.09 1.09 1.09 1.4634 1.3577 1.09 1.09 1.09 1.3896 1.09 1.542 1.09 1.09 1.5472 1.09 1.09 1.5465 1.09 1.09 1.5451 1.09 1.09 1.5487 1.09 1.09 1.5485 1.09 1.09 1.5523 1.09 1.09 1.5127 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 16 15 17 18 26 1 1 11 11 12 1 1 10 10 14 10 10 10 13 13 41 12 12 12 15 15 16 11 11 11 18 18 20 3 3 3 13 13 17 2 2 2 13 13 46 4 4 4 15 15 19 5 5 5 14 14 22 2 2 2 17 17 21 14 14 14 51 51 52 19 19 19 23 23 54 18 18 18 56 56 57 21 21 24 23 23 23 59 59 60 23 23 26 6 6 7 6 6 6 28 28 63 27 27 27 29 29 65 28 28 28 30 30 67 29 29 29 31 31 69 30 30 30 32 32 71 31 31 31 33 33 73 32 32 32 34 34 75 33 33 33 35 35 77 8 8 9 2 3 4 5 6 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 19 36 37 38 27 12 39 12 39 39 14 40 14 40 40 13 41 42 41 42 42 15 16 43 16 43 43 18 20 44 20 44 44 13 17 45 17 45 45 13 46 47 46 47 47 15 19 48 19 48 48 14 22 49 22 49 49 17 21 50 21 50 50 51 52 53 52 53 53 23 54 55 54 55 55 56 57 58 57 58 58 24 25 25 59 60 61 60 61 61 26 62 62 7 25 25 28 63 64 63 64 64 29 65 66 65 66 66 30 67 68 67 68 68 31 69 70 69 70 70 32 71 72 71 72 72 33 73 74 73 74 74 34 75 76 75 76 76 35 77 78 77 78 78 9 34 34 116.0946 109.4711 109.471 109.4716 123.0963 116.3076 134.7628 118.3539 134.353 94.9275 115.7068 135.4311 119.5234 133.4791 94.7324 114.1166 105.5984 105.5983 105.9549 105.9547 120.0 110.0081 111.8587 108.0698 111.3314 108.7276 106.6901 111.3084 108.3155 109.8576 112.5624 106.0451 108.6974 110.3841 109.462 105.1009 112.6467 109.3833 109.5876 114.5145 104.1671 104.1671 107.1665 107.1665 119.9995 109.387 109.3216 105.677 111.0575 110.4385 110.8053 109.672 107.6209 107.5034 114.0387 108.2562 109.5615 109.1529 113.8664 103.7357 114.5405 109.6502 105.2049 109.4716 109.4711 109.4712 109.471 109.4715 109.4709 110.5303 107.6354 107.6355 105.4411 105.4413 120.0002 109.4709 109.4708 109.4712 109.4715 109.4718 109.4712 117.6213 119.221 123.0101 109.4715 109.4714 109.4713 109.471 109.4713 109.4707 128.2808 114.4869 117.2323 117.5897 122.1235 120.2009 109.1942 105.5295 105.53 108.1064 108.1064 119.9992 112.9831 105.9601 105.9603 106.087 106.0866 119.9995 110.0369 106.6662 106.6661 106.6496 106.6496 120.0001 112.2226 106.2053 106.2055 106.1708 106.1707 119.9999 111.6317 106.2723 106.2722 106.3592 106.3586 119.9999 112.3551 106.1626 106.162 106.1566 106.1561 120.0003 112.358 106.1134 106.1129 106.2044 106.2039 120.0003 108.603 107.3988 107.3983 106.5233 106.5231 120.0006 119.0525 119.0263 121.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 19 19 19 16 16 16 36 36 36 37 37 37 38 38 38 27 27 26 26 26 12 12 39 39 1 1 1 11 11 11 39 39 39 1 1 1 10 10 10 40 40 40 10 10 10 41 41 41 42 42 42 12 12 12 16 16 16 43 43 43 12 12 12 15 15 15 43 43 43 11 11 11 20 20 20 44 44 44 11 11 11 18 18 18 44 44 44 3 3 3 13 13 13 45 45 45 4 4 4 15 15 15 48 48 48 5 5 5 14 14 14 49 49 49 2 2 2 17 17 17 50 50 50 19 19 54 54 55 55 21 21 21 25 25 25 21 21 24 24 23 23 62 62 6 6 6 63 63 63 64 64 64 27 27 27 65 65 65 66 66 66 28 28 28 67 67 67 68 68 68 29 29 29 69 69 69 70 70 70 30 30 30 71 71 71 72 72 72 31 31 31 73 73 73 74 74 74 32 32 32 75 75 75 76 76 76 33 33 77 77 78 78 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 16 16 16 19 19 19 15 15 15 17 17 17 18 18 18 26 26 27 27 27 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 13 46 47 17 21 50 13 17 45 15 19 48 14 22 49 7 25 28 63 64 14 40 14 40 13 41 42 13 41 42 13 41 42 18 20 44 18 20 44 18 20 44 15 16 43 15 16 43 15 16 43 3 17 45 3 17 45 3 17 45 2 46 47 2 46 47 2 46 47 5 22 49 5 22 49 5 22 49 51 52 53 51 52 53 51 52 53 4 19 48 4 19 48 4 19 48 2 21 50 2 21 50 2 21 50 56 57 58 56 57 58 56 57 58 23 54 55 23 54 55 23 54 55 24 25 24 25 24 25 59 60 61 59 60 61 26 62 26 62 6 7 6 7 29 65 66 29 65 66 29 65 66 30 67 68 30 67 68 30 67 68 31 69 70 31 69 70 31 69 70 32 71 72 32 71 72 32 71 72 33 73 74 33 73 74 33 73 74 34 75 76 34 75 76 34 75 76 35 77 78 35 77 78 35 77 78 8 9 8 9 8 9 -53.0444 63.6789 -169.7677 58.8312 -70.548 175.6621 166.8265 42.2873 -75.3346 -139.4661 98.7295 -20.5676 9.5875 134.16 -107.9015 -69.2312 107.4025 -174.0529 -58.0586 69.9526 -151.4943 -19.6059 -19.8805 112.0079 -79.3581 36.5967 164.6875 -145.6003 -29.6455 98.4453 66.8508 -177.1944 -49.1037 -85.3339 150.4071 31.8148 -151.7253 84.0157 -34.5766 61.0971 -63.1619 178.2458 -177.4262 58.297 -58.8568 66.8268 -57.4499 -174.6038 -61.6796 174.0437 56.8898 68.885 -168.4202 -46.2882 -166.5338 -43.839 78.293 -49.2792 73.4156 -164.4524 166.8585 51.8714 -78.1543 43.3246 -71.6625 158.3118 -75.1604 169.8525 39.8267 -179.1212 60.1171 -62.1036 -57.2961 -178.0579 59.7215 61.4353 -59.3265 178.4529 -85.3496 34.6503 154.6498 151.1434 -88.8568 31.1428 33.976 153.9759 -86.0246 54.1564 174.9099 -61.7462 -69.0541 51.6995 175.0433 168.9293 -70.3171 53.0267 63.66 -167.3325 -49.3516 -57.1322 71.8754 -170.1438 179.7346 -51.2578 66.723 -174.9823 -54.9824 65.0172 -53.0834 66.9164 -173.0839 68.4178 -171.5824 -51.5827 -59.9955 54.6734 -174.6647 173.3918 -71.9392 58.7226 52.9162 167.5851 -61.753 -84.7368 90.981 159.2193 -25.063 31.3074 -152.9749 33.261 153.2611 -86.7394 -142.2819 -22.2819 97.7177 -167.4824 12.5183 7.9925 -172.0067 3.0072 179.555 -176.9936 -0.4457 160.38 -83.8759 44.6362 46.0438 161.7879 -69.7 -85.2832 30.4609 158.973 -179.2005 -63.8896 65.4886 65.131 -179.558 -50.1798 -63.5321 51.7789 -178.843 178.4355 -65.9678 62.839 63.1141 178.7107 -52.4825 -66.2432 49.3535 178.1603 178.3296 -66.114 62.7741 62.712 178.2684 -52.8435 -66.0527 49.5036 178.3917 -179.0299 -63.407 65.348 65.467 -178.9101 -50.1551 -63.5274 52.0955 -179.1494 179.2776 -65.0699 63.626 63.651 179.3035 -52.0006 -65.0968 50.5557 179.2516 -176.3485 -61.5172 68.8207 68.054 -177.1148 -46.7768 -60.7519 54.0794 -175.5826 -115.2695 65.0985 129.3297 -50.3023 0.1307 -179.5013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 78 1.00e+00 60 T Berny optimization. local minimum Step number 134 out of a maximum of 448 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00136 0.00162 0.00178 0.00194 0.00215 0.00224 0.00230 0.00231 0.00236 0.00238 0.00248 0.00261 0.00269 0.00324 0.00328 0.00414 0.00422 0.00473 0.00550 0.00611 0.00700 0.00738 0.00912 0.01242 0.01768 0.02094 0.02223 0.02502 0.02629 0.02752 0.02812 0.02975 0.03309 0.03331 0.03345 0.03365 0.03452 0.03514 0.03548 0.03596 0.03762 0.04113 0.04309 0.04381 0.04423 0.04576 0.04635 0.04667 0.04697 0.04705 0.04720 0.04730 0.04742 0.04790 0.04858 0.04917 0.04956 0.05151 0.05224 0.05264 0.05383 0.05437 0.05441 0.05463 0.05593 0.05636 0.05645 0.05700 0.05980 0.06125 0.06485 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0.34911 0.34934 0.34959 0.34988 0.35055 0.35185 0.35247 0.35597 0.35707 0.35837 0.36261 0.37107 0.37300 0.37651 0.38144 0.38867 0.40937 0.41571 0.42787 0.43063 0.43729 0.49604 0.51881 0.54936 0.55528 0.55961 0.56318 0.65156 0.67799 0.82635 0.84097 -3.53654501e-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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 2.73621 2.73014 2.69997 2.69876 2.69065 1.82806 2.69245 1.82720 2.71125 1.82537 2.55168 2.73902 2.31304 2.38601 2.38536 2.77773 2.85344 2.06489 2.86673 2.06626 2.90950 2.07444 2.06988 2.89885 2.90489 2.07299 2.92674 2.90699 2.07544 2.90895 2.08191 2.08033 2.06254 2.91960 2.08297 2.88128 2.08382 2.92398 2.07146 2.06724 2.07244 2.06607 2.86327 2.06565 2.07684 2.06289 2.06994 2.06687 2.84443 2.55182 2.07294 2.05409 2.07015 2.78928 2.05313 2.87197 2.06810 2.06926 2.89955 2.07337 2.07319 2.89839 2.07656 2.07649 2.89786 2.07715 2.07722 2.89886 2.07792 2.07777 2.89830 2.07883 2.07868 2.88995 2.07718 2.07204 2.94305 2.08147 2.07506 2.00136 1.88336 1.88049 1.88487 2.02744 2.04673 1.97222 2.14364 2.04086 2.00913 2.05905 1.97675 2.13550 2.04027 2.00609 1.98491 1.90505 1.89001 1.92110 1.89099 1.86791 1.95127 1.95262 1.90347 1.89402 1.87164 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-1.08664 0.97614 -1.18403 3.03555 -1.04905 3.07396 1.01036 -3.08204 1.11853 -0.98956 -0.94498 -3.02759 1.14750 1.13915 -0.94346 -3.05155 -0.98094 1.11287 -3.06559 3.14062 -1.04875 1.05597 1.06890 -3.12047 -1.01575 0.93018 3.04571 -1.15235 -1.18354 0.93198 3.01711 3.03588 -1.13178 0.95335 1.16000 -2.88280 -0.81316 -0.91855 1.32184 -2.89170 -3.00705 -0.76666 1.30299 3.11705 -1.07105 1.00948 -1.03307 1.06202 -3.14064 1.06504 -3.12306 -1.04253 -0.86338 1.30631 -2.95420 -3.08415 -0.91446 1.10821 1.13508 -2.97842 -0.95574 -0.96625 2.18902 3.13314 0.00523 1.10429 -2.02362 1.36762 -2.81733 -0.68031 -1.78893 0.30931 2.44634 3.12047 0.01644 -0.00582 -3.10985 0.21476 -2.94884 -2.96219 0.15740 3.12896 -1.02641 1.00469 1.04374 -3.11162 -1.08052 -1.06568 1.06214 3.09324 -3.12572 -0.99784 1.02533 1.03657 -3.11874 -1.09557 -1.01069 1.11719 3.14036 3.13441 -1.01383 1.00383 1.00500 3.13994 -1.12559 -1.01555 1.11939 3.13705 -3.12260 -0.99113 1.02413 1.02657 -3.12514 -1.10988 -0.99323 1.13825 -3.12968 3.13407 -1.01259 0.99871 1.00258 3.13911 -1.13277 -1.01269 1.12384 3.13514 -3.12219 -0.98551 1.02737 1.02574 -3.12077 -1.10788 -0.99044 1.14623 -3.12406 -3.09783 -0.98136 1.03292 1.05000 -3.11671 -1.10243 -0.95200 1.16447 -3.10444 -2.85663 0.30940 1.28938 -1.82778 -0.68220 2.48383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000050 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.976967e-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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 10 11 16 19 15 36 17 37 18 38 26 27 26 35 35 11 12 39 14 40 13 41 42 15 16 43 18 20 44 17 45 46 47 19 48 22 49 21 50 51 52 53 23 54 55 56 57 58 24 25 59 60 61 26 62 28 63 64 29 65 66 30 67 68 31 69 70 32 71 72 33 73 74 34 75 76 35 77 78 1.4479 1.4447 1.4288 1.4281 1.4238 0.9674 1.4248 0.9669 1.4347 0.9659 1.3503 1.4494 1.224 1.2626 1.2623 1.4699 1.51 1.0927 1.517 1.0934 1.5396 1.0977 1.0953 1.534 1.5372 1.097 1.5488 1.5383 1.0983 1.5393 1.1017 1.1009 1.0914 1.545 1.1023 1.5247 1.1027 1.5473 1.0962 1.0939 1.0967 1.0933 1.5152 1.0931 1.099 1.0916 1.0954 1.0937 1.5052 1.3504 1.097 1.087 1.0955 1.476 1.0865 1.5198 1.0944 1.095 1.5344 1.0972 1.0971 1.5338 1.0989 1.0988 1.5335 1.0992 1.0992 1.534 1.0996 1.0995 1.5337 1.1001 1.1 1.5293 1.0992 1.0965 1.5574 1.1015 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 16 15 17 18 26 1 1 11 11 12 1 1 10 10 14 10 10 10 13 13 41 12 12 12 15 15 16 11 11 11 18 18 20 3 3 3 13 13 17 2 2 2 13 13 46 4 4 4 15 15 19 5 5 5 14 14 22 2 2 2 17 17 21 14 14 14 51 51 52 19 19 19 23 23 54 18 18 18 56 56 57 21 21 24 23 23 23 59 59 60 23 23 26 6 6 7 6 6 6 28 28 63 27 27 27 29 29 65 28 28 28 30 30 67 29 29 29 31 31 69 30 30 30 32 32 71 31 31 31 33 33 73 32 32 32 34 34 75 33 33 33 35 35 77 8 8 9 2 3 4 5 6 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 19 36 37 38 27 12 39 12 39 39 14 40 14 40 40 13 41 42 41 42 42 15 16 43 16 43 43 18 20 44 20 44 44 13 17 45 17 45 45 13 46 47 46 47 47 15 19 48 19 48 48 14 22 49 22 49 49 17 21 50 21 50 50 51 52 53 52 53 53 23 54 55 54 55 55 56 57 58 57 58 58 24 25 25 59 60 61 60 61 61 26 62 62 7 25 25 28 63 64 63 64 64 29 65 66 65 66 66 30 67 68 67 68 68 31 69 70 69 70 70 32 71 72 71 72 72 33 73 74 73 74 74 34 75 76 75 76 76 35 77 78 77 78 78 9 34 34 114.6693 107.9085 107.744 107.9954 116.1635 117.2692 112.9998 122.8215 116.9325 115.1146 117.975 113.2596 122.3549 116.8991 114.9404 113.727 109.1514 108.2898 110.0707 108.3456 107.0235 111.7993 111.8771 109.0609 108.5192 107.2373 108.1782 111.5738 109.0938 107.865 111.7516 107.6177 108.818 108.4909 111.9468 109.7028 110.59 108.3871 107.6613 112.5191 110.7083 105.6549 109.7741 110.7449 107.2479 107.2639 110.8286 110.2637 111.006 108.8925 108.5693 111.1378 106.0191 109.3432 113.4068 107.9298 108.9406 110.987 113.1383 104.0902 113.0547 107.1873 107.7478 110.886 111.336 111.0024 107.7571 107.5147 108.1884 113.3541 111.276 106.779 109.7812 108.8041 106.548 111.3726 110.183 109.8865 108.1684 108.8954 108.2588 115.5573 118.1888 126.2486 109.7084 112.5679 110.131 107.9465 106.8491 109.4528 130.9674 118.2883 110.7156 122.4434 115.6707 121.8733 107.8904 108.7395 108.8533 111.725 111.8108 107.7511 111.9778 109.1868 108.9349 109.8777 109.8541 106.8699 113.1147 109.3491 109.4412 109.1919 109.3302 106.1778 113.4097 109.2879 109.1463 109.3845 109.2708 106.0802 113.7321 109.1423 109.2806 109.1417 109.2831 105.9703 113.5923 109.2482 109.0614 109.3799 109.4346 105.8326 113.9571 109.124 109.9364 109.2625 108.659 105.5624 115.7854 109.4386 110.5259 107.2125 108.1049 105.2036 127.0289 115.5903 117.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 19 19 19 16 16 16 36 36 36 37 37 37 38 38 38 27 27 26 26 26 12 12 39 39 1 1 1 11 11 11 39 39 39 1 1 1 10 10 10 40 40 40 10 10 10 41 41 41 42 42 42 12 12 12 16 16 16 43 43 43 12 12 12 15 15 15 43 43 43 11 11 11 20 20 20 44 44 44 11 11 11 18 18 18 44 44 44 3 3 3 13 13 13 45 45 45 4 4 4 15 15 15 48 48 48 5 5 5 14 14 14 49 49 49 2 2 2 17 17 17 50 50 50 19 19 54 54 55 55 21 21 21 25 25 25 21 21 24 24 23 23 62 62 6 6 6 63 63 63 64 64 64 27 27 27 65 65 65 66 66 66 28 28 28 67 67 67 68 68 68 29 29 29 69 69 69 70 70 70 30 30 30 71 71 71 72 72 72 31 31 31 73 73 73 74 74 74 32 32 32 75 75 75 76 76 76 33 33 77 77 78 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 16 16 16 19 19 19 15 15 15 17 17 17 18 18 18 26 26 27 27 27 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 13 46 47 17 21 50 13 17 45 15 19 48 14 22 49 7 25 28 63 64 14 40 14 40 13 41 42 13 41 42 13 41 42 18 20 44 18 20 44 18 20 44 15 16 43 15 16 43 15 16 43 3 17 45 3 17 45 3 17 45 2 46 47 2 46 47 2 46 47 5 22 49 5 22 49 5 22 49 51 52 53 51 52 53 51 52 53 4 19 48 4 19 48 4 19 48 2 21 50 2 21 50 2 21 50 56 57 58 56 57 58 56 57 58 23 54 55 23 54 55 23 54 55 24 25 24 25 24 25 59 60 61 59 60 61 26 62 26 62 6 7 6 7 29 65 66 29 65 66 29 65 66 30 67 68 30 67 68 30 67 68 31 69 70 31 69 70 31 69 70 32 71 72 32 71 72 32 71 72 33 73 74 33 73 74 33 73 74 34 75 76 34 75 76 34 75 76 35 77 78 35 77 78 35 77 78 8 9 8 9 8 -58.4595 64.7888 -179.4171 55.6429 -72.6769 170.6413 -176.587 61.0997 -58.3547 -178.0726 60.605 -59.6368 72.7856 -163.564 -46.2614 1.1037 179.8353 -176.7347 -55.3859 61.7462 -149.6558 2.1222 3.7472 155.5252 -79.8363 43.4944 159.6743 -149.3496 -26.0188 90.1611 56.8073 -179.862 -63.682 -80.2846 155.7584 37.7106 -150.2577 85.7852 -32.2625 57.4588 -66.4983 175.454 -170.0762 67.9706 -51.6609 67.096 -54.8573 -174.4888 -49.6182 -171.5715 68.797 59.1091 -177.7557 -59.9546 -177.0283 -53.8932 63.908 -60.3865 62.7486 -179.4502 179.7447 55.9761 -62.2597 55.9286 -67.84 173.9243 -60.1064 176.125 57.8893 -176.588 64.0873 -56.6974 -54.1434 -173.468 65.7472 65.2684 -54.0562 -174.841 -56.2039 63.763 -175.6453 179.9441 -60.0889 60.5027 61.2433 -178.7897 -58.1981 53.2954 174.5062 -66.0247 -67.812 53.3987 172.8679 173.9431 -64.8461 54.623 66.4628 -165.1723 -46.5904 -52.6289 75.736 -165.6821 -172.2912 -43.9263 74.6556 178.594 -61.3664 57.839 -59.1904 60.8491 -179.9454 61.0223 -178.9381 -59.7327 -49.4679 74.8463 -169.2632 -176.7087 -52.3945 63.496 65.0353 -170.6506 -54.76 -55.3621 125.4217 179.5159 0.2997 63.271 -115.9452 78.3588 -161.4214 -38.9786 -102.4979 17.722 140.1647 178.79 0.9418 -0.3332 -178.1814 12.3042 -168.9563 -169.7215 9.018 179.2759 -58.8092 57.5644 59.8021 -178.2831 -61.9094 -61.0588 60.856 177.2296 -179.0906 -57.1722 58.7468 59.3911 -178.6905 -62.7715 -57.9083 64.0102 179.9291 179.5886 -58.0882 57.5151 57.582 179.9053 -64.4914 -58.1868 64.1365 179.7398 -178.9121 -56.7875 58.6783 58.8183 -179.0572 -63.5914 -56.908 65.2166 -179.3176 179.5686 -58.0173 57.2218 57.4437 179.8577 -64.9031 -58.0231 64.3909 179.6301 -178.8881 -56.4658 58.8642 58.7706 -178.8071 -63.477 -56.7479 65.6744 -178.9956 -177.4929 -56.2278 59.1817 60.1609 -178.5741 -63.1645 -54.5457 66.7193 -177.8711 -163.672 17.728 73.8764 -104.7236 -39.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 456.2727999999996 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3.22316 3.23429 3.24471 3.25420 3.27391 3.27704 3.28886 3.29370 3.29938 3.30970 3.32344 3.33234 3.34721 3.35941 3.36064 3.37614 3.38400 3.40956 3.41090 3.41745 3.42757 3.43544 3.44032 3.44407 3.45546 3.46244 3.46960 3.47478 3.47864 3.48161 3.48899 3.49212 3.51108 3.52276 3.53017 3.53768 3.55057 3.55916 3.56408 3.57928 3.59417 3.60052 3.93097 3.94269 3.98422 3.99563 4.02631 4.09045 4.10667 4.16779 4.22255 4.26195 4.27232 4.31760 4.33485 4.34500 4.36152 4.39010 4.42651 4.46966 4.47640 4.47916 4.51689 4.52458 4.54663 4.57940 4.59311 4.61905 4.64221 4.65512 4.66922 4.73209 4.73310 4.74479 4.80786 4.82876 4.84099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.505526 -0.521617 -0.580608 -0.571595 -0.580997 -0.494874 -0.545140 -0.686455 -0.669151 0.115311 0.121623 -0.197742 -0.092036 -0.075932 0.176480 0.049433 0.141492 0.165164 0.145361 -0.344837 -0.277010 -0.319714 0.178126 -0.386419 -0.201416 0.613316 0.056890 -0.210700 -0.185580 -0.175738 -0.176193 -0.177641 -0.151216 -0.256892 0.488665 0.326263 0.327654 0.325280 0.110079 0.106437 0.103009 0.125162 0.107920 0.093962 0.092215 0.093865 0.120823 0.092647 0.085422 0.108496 0.116294 0.113463 0.110908 0.120266 0.133744 0.120515 0.107437 0.105182 0.143006 0.139821 0.124354 0.103938 0.119121 0.118517 0.109827 0.109110 0.098330 0.098384 0.091400 0.091441 0.087198 0.087106 0.081509 0.081609 0.072711 0.078162 0.080552 0.070033 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 51.8307 -71.1107 27.5380 92.2035 -642.2420 -1282.8287 -386.8607 723.3877 -257.4470 380.5014 128.4018 -512.1849 383.7831 723.3877 -257.4470 380.5014 4356.5509 -27627.6091 2248.0936 9939.2433 -9347.4372 2935.9964 949.4717 -6219.0690 5629.3669 -3591.1715 -91526.2300 -669512.7105 -18585.1475 49998.3070 -32148.7429 125290.1892 88841.7532 -13079.3791 32728.8425 -145347.3470 -24530.5231 -106037.1634 40178.7417 -52137.0182 8498.6861 0 -1693.8451722 3.727E-9 1.069E-6 95.4636029,-380.7968962,285.3332932,537.8209982,-191.4055286,282.893433 C01 [X(C26H43O9)] 24.0954796 5.2040533 7.3128248 0.000000797 -0.000000230 -0.000001149 -0.000000527 0.000000322 0.000000637 -0.000000494 -0.000000494 0.000001060 -0.000001112 0.000000582 0.000001374 0.000002116 -0.000000235 -0.000003090 -0.000000375 -0.000000642 0.000000854 0.000000236 -0.000001705 0.000000597 -0.000000599 0.000002407 -0.000000402 -0.000000294 0.000001191 -0.000000317 0.000000642 -0.000000175 -0.000000811 0.000001130 -0.000000545 -0.000001308 0.000000271 -0.000000492 -0.000000165 -0.000000190 -0.000000124 0.000000292 0.000001342 -0.000000250 -0.000001994 -0.000000373 -0.000000409 0.000000973 -0.000000115 -0.000000067 0.000000225 -0.000000920 -0.000000089 0.000001568 0.000001868 -0.000000345 -0.000002448 -0.000000864 -0.000000015 0.000001210 0.000001452 -0.000000431 -0.000001999 -0.000000746 -0.000000662 0.000001504 0.000001726 -0.000000234 -0.000002568 -0.000000632 -0.000000638 0.000001383 -0.000000999 -0.000000041 0.000001572 -0.000000256 -0.000001079 0.000001030 -0.000000067 -0.000001161 0.000000831 -0.000000105 -0.000000727 0.000000660 -0.000000412 -0.000000078 0.000000663 -0.000000251 -0.000000099 0.000000449 -0.000000506 0.000000551 0.000000454 -0.000000358 0.000000539 0.000000234 -0.000000602 0.000001187 0.000000228 -0.000000443 0.000001196 0.000000003 -0.000000668 0.000001830 -0.000000005 -0.000000673 0.000001862 -0.000000054 -0.000000709 -0.000000693 0.000001470 -0.000001354 0.000000896 0.000001586 0.000002150 -0.000000536 -0.000003136 0.000000453 0.000000355 -0.000000961 0.000001201 -0.000001094 -0.000001246 0.000000475 -0.000001050 -0.000000123 0.000000255 -0.000000616 -0.000000041 -0.000000279 0.000000382 0.000000209 0.000001209 0.000000332 -0.000002061 -0.000000323 -0.000000997 0.000001038 0.000000047 -0.000000606 0.000000271 0.000000085 0.000000181 -0.000000246 -0.000001080 -0.000000365 0.000001860 0.000001958 -0.000001082 -0.000002433 -0.000001143 0.000000396 0.000001540 0.000001149 -0.000000256 -0.000001622 0.000001631 -0.000000988 -0.000001936 0.000001637 -0.000000185 -0.000002432 -0.000000449 -0.000001096 0.000001350 -0.000001006 -0.000000787 0.000002018 0.000001528 -0.000000433 -0.000002139 0.000001597 0.000000331 -0.000002658 0.000002050 -0.000000422 -0.000002937 -0.000000971 0.000000452 0.000001247 -0.000000966 -0.000000123 0.000001568 -0.000001316 0.000000013 0.000002021 -0.000000040 -0.000001476 0.000000928 0.000000208 -0.000000837 0.000000171 -0.000000160 -0.000001185 0.000000929 -0.000000751 0.000000019 0.000001150 -0.000000386 0.000000369 0.000000386 0.000000099 -0.000000214 -0.000000027 -0.000000271 -0.000000550 0.000000733 -0.000000855 0.000000666 0.000000938 -0.000000490 0.000001004 0.000000177 -0.000000003 0.000000411 -0.000000237 -0.000000374 0.000000090 0.000000522 -0.000000953 0.000001317 0.000000708 -0.000000586 0.000001641 -0.000000052 -0.000000096 0.000001047 -0.000000460 -0.000000474 0.000000728 0.000000294 -0.000001044 0.000001975 0.000000453 -0.000000653 0.000002286 -0.000000309 456.2727999999996 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78/rA:78nO0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1258,21.4556,-.3284;4.4958,17.0777,.4037;8.5489,17.669,1.2587;6.4879,16.2139,2.4006;5.3052,26.021,-.2905;1.6982,15.547,-3.576;2.982,16.5374,-5.1463;-10.6004,13.7169,-4.4798;-9.3723,13.7873,-6.3756;6.2711,21.1473,.5022;6.2641,22.3451,-.3498;7.0587,19.9049,.1612;6.4156,18.6034,.6741;6.0863,23.7419,.2148;7.3593,17.4036,.5227;5.1016,18.2866,-.0579;6.6694,16.1097,.9913;5.3975,24.6841,-.8032;5.3141,15.9143,.2758;7.4564,24.284,.6569;5.465,15.435,-1.1876;3.9721,24.2661,-1.1471;4.1441,15.317,-1.9203;3.1126,14.4401,-1.2624;4.0014,15.9788,-3.0887;2.8682,16.0432,-4.0323;.5771,15.6083,-4.4927;-.6493,15.0812,-3.7663;-1.9022,15.1212,-4.6512;-3.161,14.6152,-3.9358;-4.4194,14.6616,-4.811;-5.6879,14.1819,-4.0942;-6.9463,14.2395,-4.9691;-8.2208,13.7884,-4.2543;-9.5143,13.7721,-5.1215;9.159,16.9324,1.1135;6.0825,15.3913,2.7072;6.1897,26.4089,-.3078;6.0785,21.2964,1.5674;6.8351,22.2933,-1.2808;7.197,19.8535,-.9266;8.0549,19.9963,.6071;6.1946,18.7103,1.7433;5.4334,23.669,1.0949;7.602,17.285,-.5454;5.2811,18.2423,-1.1431;4.3631,19.0712,.1162;7.3193,15.2521,.7525;6.0019,24.6876,-1.7255;4.7659,15.1407,.826;7.9295,23.6087,1.3758;8.1364,24.3937,-.1965;7.3545,25.2596,1.1397;6.143,16.0828,-1.7493;5.9388,14.444,-1.1496;3.9439,23.2609,-1.5719;3.3483,24.274,-.2468;3.5424,24.9675,-1.868;2.6382,14.9833,-.4358;2.331,14.1275,-1.9501;3.5914,13.5558,-.8279;4.8445,16.5542,-3.4608;.4426,16.6455,-4.8148;.8124,15.0111,-5.3799;-.4585,14.0525,-3.4361;-.8125,15.6807,-2.8621;-2.0718,16.1507,-4.9959;-1.731,14.52,-5.5549;-2.9937,13.5847,-3.5918;-3.3268,15.2155,-3.03;-4.5735,15.6906,-5.1667;-4.2582,14.0513,-5.7112;-5.5366,13.1515,-3.7398;-5.842,14.7904,-3.1909;-7.0816,15.266,-5.3383;-6.8083,13.6209,-5.8638;-8.0793,12.7694,-3.8608;-8.4094,14.4142,-3.3719; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.2727999999996 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78/rA:78nO0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1258,21.4556,-.3284;4.4958,17.0777,.4037;8.5489,17.669,1.2587;6.4879,16.2139,2.4006;5.3052,26.021,-.2905;1.6982,15.547,-3.576;2.982,16.5374,-5.1463;-10.6004,13.7169,-4.4798;-9.3723,13.7873,-6.3756;6.2711,21.1473,.5022;6.2641,22.3451,-.3498;7.0587,19.9049,.1612;6.4156,18.6034,.6741;6.0863,23.7419,.2148;7.3593,17.4036,.5227;5.1016,18.2866,-.0579;6.6694,16.1097,.9913;5.3975,24.6841,-.8032;5.3141,15.9143,.2758;7.4564,24.284,.6569;5.465,15.435,-1.1876;3.9721,24.2661,-1.1471;4.1441,15.317,-1.9203;3.1126,14.4401,-1.2624;4.0014,15.9788,-3.0887;2.8682,16.0432,-4.0323;.5771,15.6083,-4.4927;-.6493,15.0812,-3.7663;-1.9022,15.1212,-4.6512;-3.161,14.6152,-3.9358;-4.4194,14.6616,-4.811;-5.6879,14.1819,-4.0942;-6.9463,14.2395,-4.9691;-8.2208,13.7884,-4.2543;-9.5143,13.7721,-5.1215;9.159,16.9324,1.1135;6.0825,15.3913,2.7072;6.1897,26.4089,-.3078;6.0785,21.2964,1.5674;6.8351,22.2933,-1.2808;7.197,19.8535,-.9266;8.0549,19.9963,.6071;6.1946,18.7103,1.7433;5.4334,23.669,1.0949;7.602,17.285,-.5454;5.2811,18.2423,-1.1431;4.3631,19.0712,.1162;7.3193,15.2521,.7525;6.0019,24.6876,-1.7255;4.7659,15.1407,.826;7.9295,23.6087,1.3758;8.1364,24.3937,-.1965;7.3545,25.2596,1.1397;6.143,16.0828,-1.7493;5.9388,14.444,-1.1496;3.9439,23.2609,-1.5719;3.3483,24.274,-.2468;3.5424,24.9675,-1.868;2.6382,14.9833,-.4358;2.331,14.1275,-1.9501;3.5914,13.5558,-.8279;4.8445,16.5542,-3.4608;.4426,16.6455,-4.8148;.8124,15.0111,-5.3799;-.4585,14.0525,-3.4361;-.8125,15.6807,-2.8621;-2.0718,16.1507,-4.9959;-1.731,14.52,-5.5549;-2.9937,13.5847,-3.5918;-3.3268,15.2155,-3.03;-4.5735,15.6906,-5.1667;-4.2582,14.0513,-5.7112;-5.5366,13.1515,-3.7398;-5.842,14.7904,-3.1909;-7.0816,15.266,-5.3383;-6.8083,13.6209,-5.8638;-8.0793,12.7694,-3.8608;-8.4094,14.4142,-3.3719; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 10 11 16 19 15 36 17 37 18 38 26 27 26 35 35 11 12 39 14 40 13 41 42 15 16 43 18 20 44 17 45 46 47 19 48 22 49 21 50 51 52 53 23 54 55 56 57 58 24 25 59 60 61 26 62 28 63 64 29 65 66 30 67 68 31 69 70 32 71 72 33 73 74 34 75 76 35 77 78 1.4479 1.4447 1.4288 1.4281 1.4238 0.9674 1.4248 0.9669 1.4347 0.9659 1.3503 1.4494 1.224 1.2626 1.2623 1.4699 1.51 1.0927 1.517 1.0934 1.5396 1.0977 1.0953 1.534 1.5372 1.097 1.5488 1.5383 1.0983 1.5393 1.1017 1.1009 1.0914 1.545 1.1023 1.5247 1.1027 1.5473 1.0962 1.0939 1.0967 1.0933 1.5152 1.0931 1.099 1.0916 1.0954 1.0937 1.5052 1.3504 1.097 1.087 1.0955 1.476 1.0865 1.5198 1.0944 1.095 1.5344 1.0972 1.0971 1.5338 1.0989 1.0988 1.5335 1.0992 1.0992 1.534 1.0996 1.0995 1.5337 1.1001 1.1 1.5293 1.0992 1.0965 1.5574 1.1015 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 16 15 17 18 26 1 1 11 11 12 1 1 10 10 14 10 10 10 13 13 41 12 12 12 15 15 16 11 11 11 18 18 20 3 3 3 13 13 17 2 2 2 13 13 46 4 4 4 15 15 19 5 5 5 14 14 22 2 2 2 17 17 21 14 14 14 51 51 52 19 19 19 23 23 54 18 18 18 56 56 57 21 21 24 23 23 23 59 59 60 23 23 26 6 6 7 6 6 6 28 28 63 27 27 27 29 29 65 28 28 28 30 30 67 29 29 29 31 31 69 30 30 30 32 32 71 31 31 31 33 33 73 32 32 32 34 34 75 33 33 33 35 35 77 8 8 9 2 3 4 5 6 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 19 36 37 38 27 12 39 12 39 39 14 40 14 40 40 13 41 42 41 42 42 15 16 43 16 43 43 18 20 44 20 44 44 13 17 45 17 45 45 13 46 47 46 47 47 15 19 48 19 48 48 14 22 49 22 49 49 17 21 50 21 50 50 51 52 53 52 53 53 23 54 55 54 55 55 56 57 58 57 58 58 24 25 25 59 60 61 60 61 61 26 62 62 7 25 25 28 63 64 63 64 64 29 65 66 65 66 66 30 67 68 67 68 68 31 69 70 69 70 70 32 71 72 71 72 72 33 73 74 73 74 74 34 75 76 75 76 76 35 77 78 77 78 78 9 34 34 114.6693 107.9085 107.744 107.9954 116.1635 117.2692 112.9998 122.8215 116.9325 115.1146 117.975 113.2596 122.3549 116.8991 114.9404 113.727 109.1514 108.2898 110.0707 108.3456 107.0235 111.7993 111.8771 109.0609 108.5192 107.2373 108.1782 111.5738 109.0938 107.865 111.7516 107.6177 108.818 108.4909 111.9468 109.7028 110.59 108.3871 107.6613 112.5191 110.7083 105.6549 109.7741 110.7449 107.2479 107.2639 110.8286 110.2637 111.006 108.8925 108.5693 111.1378 106.0191 109.3432 113.4068 107.9298 108.9406 110.987 113.1383 104.0902 113.0547 107.1873 107.7478 110.886 111.336 111.0024 107.7571 107.5147 108.1884 113.3541 111.276 106.779 109.7812 108.8041 106.548 111.3726 110.183 109.8865 108.1684 108.8954 108.2588 115.5573 118.1888 126.2486 109.7084 112.5679 110.131 107.9465 106.8491 109.4528 130.9674 118.2883 110.7156 122.4434 115.6707 121.8733 107.8904 108.7395 108.8533 111.725 111.8108 107.7511 111.9778 109.1868 108.9349 109.8777 109.8541 106.8699 113.1147 109.3491 109.4412 109.1919 109.3302 106.1778 113.4097 109.2879 109.1463 109.3845 109.2708 106.0802 113.7321 109.1423 109.2806 109.1417 109.2831 105.9703 113.5923 109.2482 109.0614 109.3799 109.4346 105.8326 113.9571 109.124 109.9364 109.2625 108.659 105.5624 115.7854 109.4386 110.5259 107.2125 108.1049 105.2036 127.0289 115.5903 117.3636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 19 19 19 16 16 16 36 36 36 37 37 37 38 38 38 27 27 26 26 26 12 12 39 39 1 1 1 11 11 11 39 39 39 1 1 1 10 10 10 40 40 40 10 10 10 41 41 41 42 42 42 12 12 12 16 16 16 43 43 43 12 12 12 15 15 15 43 43 43 11 11 11 20 20 20 44 44 44 11 11 11 18 18 18 44 44 44 3 3 3 13 13 13 45 45 45 4 4 4 15 15 15 48 48 48 5 5 5 14 14 14 49 49 49 2 2 2 17 17 17 50 50 50 19 19 54 54 55 55 21 21 21 25 25 25 21 21 24 24 23 23 62 62 6 6 6 63 63 63 64 64 64 27 27 27 65 65 65 66 66 66 28 28 28 67 67 67 68 68 68 29 29 29 69 69 69 70 70 70 30 30 30 71 71 71 72 72 72 31 31 31 73 73 73 74 74 74 32 32 32 75 75 75 76 76 76 33 33 77 77 78 78 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 16 16 16 19 19 19 15 15 15 17 17 17 18 18 18 26 26 27 27 27 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 13 46 47 17 21 50 13 17 45 15 19 48 14 22 49 7 25 28 63 64 14 40 14 40 13 41 42 13 41 42 13 41 42 18 20 44 18 20 44 18 20 44 15 16 43 15 16 43 15 16 43 3 17 45 3 17 45 3 17 45 2 46 47 2 46 47 2 46 47 5 22 49 5 22 49 5 22 49 51 52 53 51 52 53 51 52 53 4 19 48 4 19 48 4 19 48 2 21 50 2 21 50 2 21 50 56 57 58 56 57 58 56 57 58 23 54 55 23 54 55 23 54 55 24 25 24 25 24 25 59 60 61 59 60 61 26 62 26 62 6 7 6 7 29 65 66 29 65 66 29 65 66 30 67 68 30 67 68 30 67 68 31 69 70 31 69 70 31 69 70 32 71 72 32 71 72 32 71 72 33 73 74 33 73 74 33 73 74 34 75 76 34 75 76 34 75 76 35 77 78 35 77 78 35 77 78 8 9 8 9 8 9 -58.4595 64.7888 -179.4171 55.6429 -72.6769 170.6413 -176.587 61.0997 -58.3547 -178.0726 60.605 -59.6368 72.7856 -163.564 -46.2614 1.1037 179.8353 -176.7347 -55.3859 61.7462 -149.6558 2.1222 3.7472 155.5252 -79.8363 43.4944 159.6743 -149.3496 -26.0188 90.1611 56.8073 -179.862 -63.682 -80.2846 155.7584 37.7106 -150.2577 85.7852 -32.2625 57.4588 -66.4983 175.454 -170.0762 67.9706 -51.6609 67.096 -54.8573 -174.4888 -49.6182 -171.5715 68.797 59.1091 -177.7557 -59.9546 -177.0283 -53.8932 63.908 -60.3865 62.7486 -179.4502 179.7447 55.9761 -62.2597 55.9286 -67.84 173.9243 -60.1064 176.125 57.8893 -176.588 64.0873 -56.6974 -54.1434 -173.468 65.7472 65.2684 -54.0562 -174.841 -56.2039 63.763 -175.6453 179.9441 -60.0889 60.5027 61.2433 -178.7897 -58.1981 53.2954 174.5062 -66.0247 -67.812 53.3987 172.8679 173.9431 -64.8461 54.623 66.4628 -165.1723 -46.5904 -52.6289 75.736 -165.6821 -172.2912 -43.9263 74.6556 178.594 -61.3664 57.839 -59.1904 60.8491 -179.9454 61.0223 -178.9381 -59.7327 -49.4679 74.8463 -169.2632 -176.7087 -52.3945 63.496 65.0353 -170.6506 -54.76 -55.3621 125.4217 179.5159 0.2997 63.271 -115.9452 78.3588 -161.4214 -38.9786 -102.4979 17.722 140.1647 178.79 0.9418 -0.3332 -178.1814 12.3042 -168.9563 -169.7215 9.018 179.2759 -58.8092 57.5644 59.8021 -178.2831 -61.9094 -61.0588 60.856 177.2296 -179.0906 -57.1722 58.7468 59.3911 -178.6905 -62.7715 -57.9083 64.0102 179.9291 179.5886 -58.0882 57.5151 57.582 179.9053 -64.4914 -58.1868 64.1365 179.7398 -178.9121 -56.7875 58.6783 58.8183 -179.0572 -63.5914 -56.908 65.2166 -179.3176 179.5686 -58.0173 57.2218 57.4437 179.8577 -64.9031 -58.0231 64.3909 179.6301 -178.8881 -56.4658 58.8642 58.7706 -178.8071 -63.477 -56.7479 65.6744 -178.9956 -177.4929 -56.2278 59.1817 60.1609 -178.5741 -63.1645 -54.5457 66.7193 -177.8711 -163.672 17.728 73.8764 -104.7236 -39.0863 142.3136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00126 0.00170 0.00184 0.00196 0.00202 0.00213 0.00214 0.00236 0.00239 0.00244 0.00251 0.00273 0.00282 0.00298 0.00313 0.00337 0.00356 0.00399 0.00473 0.00512 0.00640 0.00775 0.00838 0.01068 0.01481 0.02156 0.02176 0.02294 0.02371 0.02640 0.02730 0.02756 0.03174 0.03257 0.03283 0.03364 0.03446 0.03605 0.03633 0.03810 0.03840 0.03867 0.03870 0.03875 0.03931 0.03965 0.03992 0.04055 0.04100 0.04131 0.04152 0.04212 0.04253 0.04262 0.04385 0.04401 0.04537 0.04580 0.04629 0.04643 0.04694 0.04755 0.04859 0.04917 0.04981 0.05236 0.05554 0.05776 0.05836 0.05934 0.06117 0.06339 0.06457 0.06582 0.06666 0.06777 0.06834 0.06847 0.06929 0.07053 0.07148 0.07261 0.07342 0.07388 0.07418 0.07630 0.07933 0.07986 0.08146 0.09186 0.09478 0.09529 0.09553 0.09783 0.09903 0.10047 0.10687 0.10956 0.11443 0.11708 0.11711 0.11956 0.12204 0.12218 0.12335 0.12545 0.12733 0.12784 0.12908 0.13405 0.13524 0.13879 0.13893 0.14185 0.14293 0.14533 0.14828 0.14945 0.15310 0.15394 0.15848 0.16336 0.16401 0.16572 0.16795 0.17115 0.18086 0.18232 0.18590 0.19152 0.19420 0.19558 0.20042 0.20084 0.20360 0.20526 0.20714 0.21486 0.21576 0.21854 0.22485 0.22809 0.23020 0.23147 0.23731 0.23797 0.24140 0.24898 0.25123 0.25304 0.25544 0.26163 0.27253 0.27335 0.27609 0.27883 0.27934 0.28097 0.28459 0.28504 0.29145 0.29239 0.29472 0.29934 0.29971 0.30388 0.30930 0.31072 0.31165 0.31207 0.31324 0.31792 0.31978 0.32049 0.32164 0.32278 0.32421 0.32483 0.32560 0.32690 0.32843 0.32907 0.32911 0.32967 0.33001 0.33018 0.33087 0.33151 0.33219 0.33329 0.33348 0.33378 0.33459 0.33509 0.33628 0.33676 0.33754 0.33769 0.33806 0.33998 0.34020 0.34140 0.34210 0.34358 0.34391 0.34491 0.34618 0.34674 0.35179 0.35253 0.35340 0.35860 0.36051 0.36111 0.36552 0.36852 0.37627 0.38868 0.45787 0.50278 0.52010 0.52160 0.52633 0.56410 0.64193 0.74303 0.82550 Angle between quadratic step and forces= 82.87 degrees. 1 2 0.00001561 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 2.73621 2.73014 2.69997 2.69876 2.69065 1.82806 2.69245 1.82720 2.71125 1.82537 2.55168 2.73902 2.31304 2.38601 2.38536 2.77773 2.85344 2.06489 2.86673 2.06626 2.90950 2.07444 2.06988 2.89885 2.90489 2.07299 2.92674 2.90699 2.07544 2.90895 2.08191 2.08033 2.06254 2.91960 2.08297 2.88128 2.08382 2.92398 2.07146 2.06724 2.07244 2.06607 2.86327 2.06565 2.07684 2.06289 2.06994 2.06687 2.84443 2.55182 2.07294 2.05409 2.07015 2.78928 2.05313 2.87197 2.06810 2.06926 2.89955 2.07337 2.07319 2.89839 2.07656 2.07649 2.89786 2.07715 2.07722 2.89886 2.07792 2.07777 2.89830 2.07883 2.07868 2.88995 2.07718 2.07204 2.94305 2.08147 2.07506 2.00136 1.88336 1.88049 1.88487 2.02744 2.04673 1.97222 2.14364 2.04086 2.00913 2.05905 1.97675 2.13550 2.04027 2.00609 1.98491 1.90505 1.89001 1.92110 1.89099 1.86791 1.95127 1.95262 1.90347 1.89402 1.87164 1.88807 1.94733 1.90405 1.88260 1.95043 1.87828 1.89923 1.89352 1.95384 1.91467 1.93016 1.89171 1.87904 1.96383 1.93222 1.84403 1.91592 1.93286 1.87183 1.87211 1.93432 1.92447 1.93742 1.90053 1.89489 1.93972 1.85038 1.90840 1.97932 1.88373 1.90137 1.93709 1.97464 1.81672 1.97318 1.87077 1.88055 1.93533 1.94318 1.93736 1.88072 1.87649 1.88824 1.97840 1.94213 1.86365 1.91604 1.89899 1.85961 1.94382 1.92306 1.91788 1.88789 1.90058 1.88947 2.01686 2.06278 2.20345 1.91477 1.96468 1.92215 1.88402 1.86487 1.91031 2.28581 2.06452 1.93235 2.13704 2.01883 2.12709 1.88304 1.89786 1.89985 1.94997 1.95147 1.88061 1.95438 1.90567 1.90127 1.91773 1.91732 1.86523 1.97422 1.90850 1.91011 1.90576 1.90817 1.85315 1.97937 1.90743 1.90496 1.90912 1.90714 1.85145 1.98500 1.90489 1.90731 1.90488 1.90735 1.84953 1.98256 1.90674 1.90348 1.90904 1.90999 1.84713 1.98893 1.90457 1.91875 1.90699 1.89646 1.84241 2.02084 1.91006 1.92904 1.87121 1.88679 1.83615 2.21707 2.01743 2.04838 -1.02031 1.13078 -3.13142 0.97115 -1.26845 2.97825 -3.08202 1.06639 -1.01848 -3.10795 1.05776 -1.04086 1.27035 -2.85473 -0.80741 0.01926 3.13872 -3.08460 -0.96667 1.07767 -2.61199 0.03704 0.06540 2.71443 -1.39341 0.75912 2.78684 -2.60664 -0.45411 1.57361 0.99147 -3.13918 -1.11146 -1.40123 2.71850 0.65817 -2.62249 1.49723 -0.56309 1.00284 -1.16061 3.06225 -2.96839 1.18631 -0.90165 1.17105 -0.95744 -3.04540 -0.86600 -2.99449 1.20073 1.03165 -3.10242 -1.04640 -3.08973 -0.94061 1.11540 -1.05394 1.09517 -3.13200 3.13714 0.97697 -1.08664 0.97614 -1.18403 3.03555 -1.04905 3.07396 1.01036 -3.08204 1.11853 -0.98956 -0.94498 -3.02759 1.14751 1.13915 -0.94346 -3.05155 -0.98094 1.11288 -3.06559 3.14062 -1.04875 1.05597 1.06890 -3.12047 -1.01575 0.93018 3.04571 -1.15235 -1.18354 0.93198 3.01711 3.03588 -1.13178 0.95335 1.16000 -2.88280 -0.81316 -0.91855 1.32184 -2.89170 -3.00705 -0.76666 1.30299 3.11705 -1.07105 1.00948 -1.03307 1.06202 -3.14064 1.06504 -3.12306 -1.04253 -0.86338 1.30631 -2.95420 -3.08415 -0.91446 1.10821 1.13508 -2.97841 -0.95574 -0.96625 2.18902 3.13314 0.00523 1.10429 -2.02363 1.36762 -2.81734 -0.68031 -1.78893 0.30931 2.44634 3.12047 0.01644 -0.00581 -3.10985 0.21475 -2.94884 -2.96220 0.15739 3.12896 -1.02641 1.00469 1.04374 -3.11163 -1.08052 -1.06568 1.06214 3.09324 -3.12572 -0.99784 1.02532 1.03657 -3.11874 -1.09557 -1.01069 1.11719 3.14036 3.13441 -1.01383 1.00383 1.00500 3.13994 -1.12559 -1.01555 1.11939 3.13705 -3.12260 -0.99113 1.02413 1.02657 -3.12514 -1.10988 -0.99323 1.13824 -3.12968 3.13406 -1.01259 0.99871 1.00258 3.13911 -1.13277 -1.01269 1.12383 3.13514 -3.12219 -0.98551 1.02737 1.02574 -3.12077 -1.10788 -0.99044 1.14623 -3.12406 -3.09783 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3.13994 -1.12558 -1.01555 1.11940 3.13705 -3.12260 -0.99113 1.02413 1.02657 -3.12514 -1.10988 -0.99323 1.13825 -3.12968 3.13407 -1.01259 0.99871 1.00258 3.13911 -1.13277 -1.01269 1.12384 3.13514 -3.12219 -0.98551 1.02737 1.02574 -3.12077 -1.10788 -0.99044 1.14624 -3.12406 -3.09783 -0.98136 1.03292 1.05001 -3.11671 -1.10243 -0.95200 1.16447 -3.10444 -2.85663 0.30940 1.28937 -1.82779 -0.68220 2.48383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000093 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.304004e-12 6-31G(d,p) (6D, 7F) 78 78 78 1.00e+00 60 T 0.1179500 0.0231557 0.0205614 1 -1693.84517216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111 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 237 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 237 vectors produced by pass 0 Test12= 8.21D-14 1.00D-09 XBig12= 2.34D+02 4.51D+00. AX will form 72 AO Fock derivatives at one time. 237 vectors produced by pass 1 Test12= 8.21D-14 1.00D-09 XBig12= 3.36D+01 1.25D+00. 234 vectors produced by pass 2 Test12= 8.21D-14 1.00D-09 XBig12= 3.57D-01 4.70D-02. 234 vectors produced by pass 3 Test12= 8.21D-14 1.00D-09 XBig12= 1.22D-03 3.44D-03. 234 vectors produced by pass 4 Test12= 8.21D-14 1.00D-09 XBig12= 1.71D-06 8.24D-05. 118 vectors produced by pass 5 Test12= 8.21D-14 1.00D-09 XBig12= 1.54D-09 2.45D-06. 9 vectors produced by pass 6 Test12= 8.21D-14 1.00D-09 XBig12= 1.32D-12 8.36D-08. 3 vectors produced by pass 7 Test12= 8.21D-14 1.00D-09 XBig12= 1.30D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1306 with 237 vectors. Isotropic polarizability for W= 0.000000 388.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.53790 0.54386 0.55109 0.55283 0.55800 0.56165 0.56385 0.56442 0.57162 0.57501 0.57532 0.57763 0.58428 0.59780 0.60466 0.60975 0.61159 0.61479 0.61937 0.63003 0.63321 0.63594 0.63980 0.64140 0.64278 0.64592 0.64687 0.65252 0.65624 0.66679 0.67672 0.68008 0.68417 0.69177 0.69208 0.69491 0.70237 0.70833 0.71303 0.71480 0.72240 0.72620 0.73547 0.74181 0.74649 0.75482 0.75734 0.76046 0.76558 0.77122 0.77378 0.77765 0.78809 0.79257 0.79310 0.79562 0.80271 0.80501 0.80841 0.81032 0.81145 0.81680 0.82235 0.82456 0.82752 0.83441 0.84388 0.84751 0.84927 0.85100 0.85253 0.85694 0.85859 0.86599 0.87123 0.87689 0.88139 0.88946 0.89213 0.89467 0.89604 0.89965 0.90098 0.90796 0.90901 0.91316 0.91457 0.91616 0.92379 0.92761 0.93073 0.93354 0.93767 0.93796 0.94029 0.94097 0.94562 0.94987 0.95232 0.95399 0.96209 0.96577 0.96743 0.96946 0.97032 0.97837 0.98153 0.98576 0.99869 1.00528 1.01041 1.01197 1.01658 1.02526 1.03348 1.04047 1.04228 1.04354 1.05809 1.06174 1.06253 1.07304 1.08062 1.08781 1.09481 1.10316 1.11268 1.12503 1.13505 1.14252 1.14835 1.15442 1.17423 1.18276 1.18725 1.18983 1.20023 1.20507 1.22391 1.22678 1.24404 1.25017 1.26715 1.27913 1.29598 1.29797 1.30191 1.31359 1.32644 1.33350 1.33674 1.34142 1.35687 1.36330 1.36770 1.38340 1.39113 1.40072 1.41309 1.41660 1.42847 1.43790 1.45049 1.45899 1.46092 1.47284 1.48604 1.49790 1.50606 1.50812 1.51461 1.52371 1.53414 1.53669 1.55274 1.55978 1.56136 1.57055 1.57582 1.58277 1.58889 1.59899 1.60775 1.61246 1.61535 1.61605 1.64422 1.64574 1.65341 1.66083 1.66297 1.67244 1.68032 1.68461 1.68873 1.69430 1.70025 1.70117 1.71030 1.71636 1.71687 1.72262 1.72622 1.73946 1.74653 1.75589 1.76490 1.77587 1.78257 1.78719 1.79257 1.80395 1.80599 1.80723 1.81719 1.81798 1.82862 1.83200 1.83781 1.84574 1.85116 1.85918 1.86152 1.86451 1.86644 1.87132 1.87541 1.88049 1.88782 1.89211 1.89823 1.90389 1.90675 1.91544 1.91840 1.91988 1.92149 1.92630 1.93216 1.93701 1.93992 1.94222 1.94439 1.95268 1.96404 1.96744 1.97145 1.97725 1.98039 1.98529 1.98774 1.99877 2.00780 2.01741 2.03069 2.03696 2.03797 2.04381 2.04426 2.04757 2.05154 2.05338 2.05734 2.06025 2.06410 2.07644 2.07822 2.08563 2.08993 2.09026 2.09369 2.09812 2.10026 2.10656 2.11064 2.12271 2.12885 2.12985 2.13741 2.13817 2.14521 2.14599 2.15384 2.15687 2.16559 2.16610 2.17279 2.18140 2.18896 2.19076 2.20721 2.21484 2.22589 2.22747 2.23356 2.23907 2.24296 2.24463 2.25633 2.25798 2.26016 2.27342 2.27638 2.28721 2.29039 2.29540 2.30790 2.31588 2.31935 2.32025 2.32770 2.33374 2.33810 2.33952 2.35332 2.35806 2.37194 2.37968 2.38636 2.39572 2.39671 2.39825 2.40671 2.42117 2.42371 2.42987 2.43158 2.43586 2.43689 2.44568 2.45502 2.46420 2.46776 2.47272 2.47819 2.48372 2.50062 2.50307 2.51452 2.52199 2.52880 2.54725 2.55316 2.56465 2.56560 2.57907 2.58185 2.59203 2.60218 2.61038 2.61691 2.61794 2.62497 2.63263 2.64017 2.64583 2.65307 2.65607 2.66544 2.66982 2.67377 2.67523 2.68033 2.68825 2.69138 2.69813 2.70281 2.70438 2.70917 2.71492 2.71922 2.72647 2.73333 2.73664 2.74031 2.74077 2.74838 2.76325 2.76977 2.77311 2.78061 2.78111 2.78590 2.79786 2.80455 2.80732 2.81916 2.82099 2.82793 2.84199 2.84563 2.84799 2.85398 2.85832 2.86678 2.87064 2.87629 2.87782 2.88351 2.88428 2.89041 2.89536 2.90025 2.90861 2.91049 2.91222 2.91910 2.92201 2.92799 2.93183 2.93684 2.94527 2.95276 2.95542 2.96128 2.96484 2.96991 2.98285 2.98660 2.99075 3.01592 3.02451 3.02884 3.03749 3.04629 3.05738 3.06457 3.07909 3.09274 3.11147 3.12835 3.17868 3.19698 3.20252 3.22316 3.23429 3.24471 3.25420 3.27391 3.27704 3.28886 3.29370 3.29938 3.30970 3.32344 3.33234 3.34721 3.35941 3.36064 3.37614 3.38400 3.40956 3.41090 3.41745 3.42757 3.43544 3.44032 3.44407 3.45546 3.46244 3.46960 3.47478 3.47864 3.48161 3.48899 3.49212 3.51108 3.52276 3.53017 3.53768 3.55057 3.55916 3.56408 3.57928 3.59417 3.60052 3.93097 3.94269 3.98422 3.99563 4.02631 4.09045 4.10667 4.16779 4.22255 4.26195 4.27232 4.31760 4.33485 4.34500 4.36152 4.39010 4.42651 4.46966 4.47640 4.47916 4.51689 4.52458 4.54663 4.57940 4.59311 4.61905 4.64221 4.65512 4.66922 4.73209 4.73310 4.74479 4.80786 4.82876 4.84099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.505525 -0.521617 -0.580609 -0.571597 -0.580998 -0.494873 -0.545142 -0.686457 -0.669149 0.115309 0.121624 -0.197742 -0.092036 -0.075933 0.176481 0.049432 0.141493 0.165164 0.145362 -0.344836 -0.277010 -0.319713 0.178126 -0.386419 -0.201416 0.613318 0.056889 -0.210700 -0.185581 -0.175738 -0.176194 -0.177641 -0.151216 -0.256892 0.488665 0.326263 0.327654 0.325280 0.110079 0.106437 0.103009 0.125162 0.107920 0.093962 0.092215 0.093865 0.120823 0.092647 0.085422 0.108496 0.116293 0.113462 0.110908 0.120266 0.133744 0.120515 0.107437 0.105182 0.143006 0.139821 0.124354 0.103938 0.119121 0.118517 0.109827 0.109110 0.098330 0.098384 0.091400 0.091441 0.087198 0.087106 0.081509 0.081609 0.072711 0.078162 0.080551 0.070033 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.505525 -0.521617 -0.254346 -0.243943 -0.255718 -0.494873 -0.545142 -0.686457 -0.669149 0.225388 0.228061 0.030430 0.015884 0.018029 0.268696 0.264120 0.234140 0.250586 0.253858 -0.004172 -0.023000 0.013420 0.178126 0.020762 -0.097478 0.613318 0.294527 0.008237 0.011133 0.007103 -0.001890 -0.014523 -0.000344 -0.106307 0.488665 -1.00001 400.234 9.998 373.603 28.338 -26.168 391.068 412.478 4.917 399.223 7.841 -34.080 452.376 -3.7400 -0.0039 0.0002 0.0012 2.1222 2.9807 5.9584 12.4515 14.8798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7606 12.2001 14.8147 19.1473 21.4117 30.7080 34.7512 38.3844 43.2987 45.1900 56.6847 63.0010 64.9977 73.2180 77.4624 89.4593 97.4764 104.1081 108.5395 121.9774 131.8064 133.3672 142.0740 143.1817 157.1757 162.3003 163.2803 169.6784 196.5100 209.5550 219.4349 223.3014 227.9514 228.5727 230.2344 238.5945 256.4793 268.2462 268.4619 285.7148 292.1481 300.1581 331.1822 337.7139 348.4373 361.4532 372.3095 381.5078 392.9710 401.3352 417.8619 433.1824 451.0483 466.0474 476.5884 496.3889 510.2126 517.9137 519.6722 534.2366 545.7446 583.2198 595.5330 617.1619 667.5484 694.5787 720.6890 732.4849 740.5890 745.5266 759.9351 763.7108 780.9182 805.3742 815.9459 828.8148 843.5148 863.4170 867.4340 879.5810 896.3260 898.4357 917.4442 927.5855 930.0087 933.1378 939.6859 945.6348 991.1426 994.8851 998.9910 1009.1543 1013.3392 1020.7017 1025.6852 1027.2169 1032.9778 1037.6795 1048.7125 1055.5147 1058.7572 1060.5868 1068.0266 1073.3535 1080.2497 1082.2641 1086.5912 1101.7691 1104.7016 1110.6056 1122.4830 1126.4177 1133.4570 1136.6501 1144.5632 1153.8848 1180.5176 1189.6449 1194.2209 1201.8744 1214.4559 1218.4842 1228.2342 1236.4908 1239.3810 1243.7325 1259.7122 1259.9924 1275.0709 1281.1611 1290.1254 1292.0105 1298.1784 1304.4752 1310.1031 1311.1087 1315.1806 1316.7186 1323.6037 1324.8466 1335.7561 1339.3366 1339.8296 1346.8690 1352.2311 1364.2325 1369.5251 1380.0655 1383.5543 1392.8317 1396.3054 1399.0006 1404.5527 1404.5679 1409.1479 1412.4078 1413.8950 1417.3247 1420.5298 1423.0228 1429.2178 1436.6966 1437.7409 1460.6516 1468.0134 1480.0066 1481.6296 1484.1839 1485.9975 1487.3836 1489.2213 1493.2173 1497.8537 1500.7907 1501.7661 1504.2249 1510.9354 1515.1211 1517.2866 1518.2331 1519.3016 1526.2649 1685.4224 1690.9995 1744.7917 2975.6301 2980.5938 2992.6510 2998.4009 3002.7622 3002.7752 3007.3431 3012.4483 3018.3847 3020.2944 3027.3671 3031.7491 3036.4472 3037.5905 3037.6579 3039.0796 3041.6331 3043.4712 3043.9875 3048.3417 3051.8274 3056.7435 3058.5472 3059.6674 3062.4867 3075.2104 3079.3710 3092.5995 3094.5504 3095.2968 3105.6063 3107.8148 3109.9635 3110.8280 3119.7201 3125.6985 3128.8505 3151.2882 3184.9533 3193.4795 3801.5711 3807.6009 3823.6612 6.3682 5.4171 5.2978 3.3470 3.5120 3.7824 3.8481 5.4417 6.6798 5.3083 3.9297 4.9290 3.4475 3.5148 2.8799 4.0367 3.5304 3.1034 3.7188 2.0554 3.9898 3.4931 3.5164 4.0677 1.3145 2.3737 2.5712 2.8742 3.8863 2.3774 1.7054 3.3629 1.1816 1.4883 1.3361 1.5849 3.9400 3.7934 2.4694 2.5663 4.1271 3.1703 2.4530 3.3329 4.6179 2.8733 2.1162 2.1805 3.0563 3.2563 2.9863 4.4342 3.9092 4.0047 3.2117 3.4562 3.3101 3.4461 3.1357 2.9374 3.4936 3.6007 2.4703 3.0616 4.0666 4.6258 3.8117 1.0761 1.1047 4.2474 3.9331 1.1993 3.8495 1.2708 3.1063 2.0197 4.1582 2.6872 1.3572 2.1357 1.7443 6.0498 2.0765 2.4526 3.3940 3.5956 1.8782 1.3283 1.7943 1.3728 5.0959 3.4191 2.5121 2.0145 1.3125 2.3960 3.4504 2.4654 2.6001 2.7885 1.9726 2.5871 2.1257 2.5359 2.8725 3.0151 1.8119 2.3152 1.9604 1.4044 2.3106 3.9783 2.7209 3.0498 2.7739 1.7484 2.0213 1.9719 1.6281 2.3698 1.1828 1.2771 1.3025 1.4519 1.3322 1.3460 1.3264 1.2638 1.3028 1.4445 1.3065 1.3108 1.7118 1.1830 1.6215 1.4311 1.1122 1.2214 1.0859 1.3332 1.0860 1.1025 1.3575 1.4580 1.2919 1.3681 1.4336 1.4867 1.2799 1.2533 1.3261 4.3679 1.2325 1.9800 1.3854 1.3474 1.6235 1.2472 1.3506 1.3766 1.6694 1.4702 1.5784 1.4866 1.0950 1.0966 1.0960 1.0773 1.0722 1.0789 1.0564 1.0880 1.0685 1.1868 1.0945 1.0892 1.0982 1.7365 1.1087 1.1297 1.0984 1.0983 11.1977 7.0731 10.4706 1.0833 1.0826 1.0832 1.0644 1.0606 1.0711 1.0589 1.0592 1.0612 1.0704 1.0944 1.0683 1.0996 1.0595 1.0747 1.0658 1.0459 1.0928 1.0452 1.1037 1.0383 1.0834 1.0577 1.0820 1.1049 1.0999 1.1050 1.0934 1.0896 1.0990 1.0910 1.0940 1.1091 1.0993 1.1020 1.1023 1.0935 1.1010 1.0888 1.0960 1.0664 1.0666 1.0664 0.0001 0.0005 0.0007 0.0007 0.0009 0.0021 0.0027 0.0047 0.0074 0.0064 0.0074 0.0115 0.0086 0.0111 0.0102 0.0190 0.0198 0.0198 0.0258 0.0180 0.0408 0.0366 0.0418 0.0491 0.0191 0.0368 0.0404 0.0488 0.0884 0.0615 0.0484 0.0988 0.0362 0.0458 0.0417 0.0532 0.1527 0.1608 0.1049 0.1234 0.2075 0.1683 0.1585 0.2240 0.3303 0.2212 0.1728 0.1870 0.2781 0.3090 0.3072 0.4902 0.4686 0.5125 0.4298 0.5018 0.5077 0.5446 0.4989 0.4940 0.6131 0.7216 0.5162 0.6871 1.0677 1.3149 1.1664 0.3402 0.3570 1.3909 1.3383 0.4121 1.3831 0.4857 1.2185 0.8174 1.7432 1.1803 0.6017 0.9735 0.8256 2.8772 1.0298 1.2433 1.7296 1.8446 0.9771 0.6998 1.0385 0.8006 2.9964 2.0515 1.5198 1.2366 0.8136 1.4896 2.1692 1.5641 1.6848 1.8304 1.3028 1.7145 1.4286 1.7213 1.9750 2.0808 1.2604 1.6559 1.4095 1.0206 1.7153 2.9740 2.0595 2.3216 2.1410 1.3716 1.6596 1.6443 1.3681 2.0169 1.0279 1.1172 1.1577 1.3079 1.2056 1.2268 1.2401 1.1821 1.2479 1.3969 1.2812 1.2892 1.6997 1.1861 1.6398 1.4494 1.1335 1.2476 1.1209 1.3787 1.1417 1.1652 1.4358 1.5583 1.3918 1.5001 1.5842 1.6682 1.4435 1.4325 1.5233 5.0368 1.4325 2.3015 1.6209 1.5837 1.9122 1.4761 1.6057 1.6424 2.0091 1.7879 1.9223 1.8687 1.3903 1.4152 1.4176 1.3982 1.3949 1.4063 1.3803 1.4293 1.4125 1.5749 1.4544 1.4521 1.4771 2.3486 1.5039 1.5342 1.4939 1.5074 18.7411 11.9165 18.7805 5.6514 5.6666 5.7157 5.6384 5.6346 5.6904 5.6424 5.6631 5.6965 5.7528 5.9095 5.7855 5.9731 5.7599 5.8427 5.7996 5.7010 5.9636 5.7063 6.0428 5.6975 5.9644 5.8294 5.9679 6.1054 6.1287 6.1738 6.1611 6.1479 6.2040 6.1994 6.2255 6.3204 6.2678 6.3194 6.3454 6.3071 6.4418 6.5076 6.5857 9.0806 9.1107 9.1859 2.5079 0.1064 0.9912 9.1296 7.4223 1.2649 1.4353 1.3599 1.7545 0.2521 1.0327 3.2757 6.3552 0.6815 6.3628 3.2756 1.0261 0.6205 0.2328 0.4604 2.9435 2.9662 2.7760 1.1673 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