Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq Test 396.31369999999976 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;3;4;5;6;7;8;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3641,.406,1.3163;-6.8814,.2838,.2905;4.9614,1.9382,.2883;5.7501,-1.0165,-1.683;2.2584,2.9412,-1.2889;.9911,3.198,.5974;-7.9319,-.2274,1.1506;-6.2219,1.5381,.5996;3.1522,.5743,-.367;-2.3765,-1.3095,-1.6699;-5.6848,-.9433,.0945;-7.4959,.3689,-1.3098;3.219,-.8739,-.0835;4.6716,-.5977,.418;1.9506,-1.1473,.7522;4.3903,.8872,.103;1.2127,.1779,.6735;1.9666,1.0987,.0574;5.8894,-1.1621,-.2689;2.2255,-1.6277,2.1677;-1.2845,-.8103,.3406;-2.7724,-.8109,.6486;-3.3836,-1.4421,-.6049;-1.2713,-.5026,-1.1457;6.0768,-2.6395,.0603;1.6703,2.5122,-.1505;-4.7176,-.8137,-.9864;5.7099,-1.8843,-2.0916;-2.0093,-2.233,-1.8502;-2.801,-.7799,-2.4179;-5.5432,-1.7809,.6408;-8.4933,.3939,-1.4671;-6.8601,.3939,-2.0942;3.1478,-1.754,-.7226;4.9996,-1.0072,1.3734;1.3519,-1.9785,.3797;6.766,-.587,.0294;2.2293,-2.7175,2.1872;3.1958,-1.255,2.4958;1.4485,-1.255,2.8352;-.9147,-1.8267,.4758;-2.9428,-1.4852,1.4879;-3.1054,.2254,.7058;-3.5997,-2.5003,-.4582;-.348,-.8938,-1.573;-1.5353,.5457,-1.2855;6.0935,-2.7714,1.1422;5.2525,-3.2135,-.363;7.0183,-2.9895,-.363;-5.1232,-1.3947,-1.8147;-4.5489,.2569,-1.1027; g16 Output=mol.log NProcShared=16 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 1 1 2 2 2 2 3 4 4 5 6 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 27 27 17 21 7 8 11 12 16 19 28 26 26 13 16 18 23 24 29 30 27 31 32 33 14 15 34 16 19 35 17 20 36 18 26 25 37 38 39 40 22 24 41 23 42 43 27 44 45 46 47 48 49 50 51 1.718 1.8107 1.4507 1.4504 1.7251 1.7163 1.2104 1.4284 0.96 1.3512 1.2211 1.4772 1.3608 1.3641 1.4718 1.4654 1.01 1.01 1.4562 1.01 1.01 1.01 1.5614 1.5434 1.09 1.5438 1.5078 1.09 1.5188 1.5199 1.09 1.3401 1.4591 1.5252 1.09 1.09 1.09 1.09 1.5194 1.5179 1.09 1.5308 1.09 1.09 1.5231 1.09 1.09 1.09 1.09 1.09 1.09 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 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 17 7 7 7 8 8 11 19 13 13 16 23 23 23 24 24 29 2 2 27 2 2 32 9 9 9 14 14 15 13 13 13 16 16 19 13 13 13 17 17 20 3 3 9 1 1 15 9 9 17 4 4 4 14 14 25 15 15 15 38 38 39 1 1 1 22 22 24 21 21 21 23 23 42 10 10 10 22 22 27 10 10 10 21 21 45 19 19 19 47 47 48 5 5 6 11 11 11 23 23 50 1 2 2 2 2 2 2 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 21 8 11 12 11 12 12 28 16 18 18 24 29 30 29 30 30 27 31 31 32 33 33 14 15 34 15 34 34 16 19 35 19 35 35 17 20 36 20 36 36 9 14 14 15 18 18 17 26 26 14 25 37 25 37 37 38 39 40 39 40 40 22 24 41 24 41 41 23 42 43 42 43 43 22 27 44 27 44 44 21 45 46 45 46 46 47 48 49 48 49 49 6 18 18 23 50 51 50 51 51 100.1215 120.5058 108.6013 108.1198 108.902 108.5793 100.2344 109.471 96.7766 110.884 126.5083 107.8693 107.1909 107.191 107.0465 107.0463 120.0001 118.798 128.7341 112.4678 120.0001 120.0001 119.9999 86.0026 103.9115 132.5389 128.4631 113.0753 96.9365 86.2783 122.6069 119.6724 114.4727 126.5131 90.8983 102.5129 114.308 113.6688 114.3252 112.3836 100.1705 132.9864 135.8871 90.8647 122.8446 126.6645 110.4889 111.5831 120.3035 128.0908 109.5172 108.9296 107.1907 111.3155 109.1094 110.6836 109.4713 109.4713 109.4712 109.4714 109.4713 109.4709 112.88 112.7716 112.7738 101.9516 107.8625 107.9091 103.0124 108.0221 108.0223 108.2422 108.2422 120.0004 106.3908 112.389 108.6948 112.6236 111.6712 105.1068 103.4206 107.5176 107.5174 108.5715 108.5712 120.0001 109.4713 109.4713 109.471 109.4712 109.4714 109.4711 125.4364 109.8294 124.7342 111.0431 105.6301 105.6298 107.2394 107.2396 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 7 7 8 8 12 12 7 7 8 8 11 11 28 28 28 16 16 16 18 18 18 13 13 18 18 13 13 16 16 24 24 24 29 29 29 30 30 30 23 23 23 29 29 29 30 30 30 2 2 2 31 31 31 9 9 9 15 15 15 34 34 34 9 9 9 14 14 14 34 34 34 13 13 19 19 35 35 13 13 13 16 16 16 35 35 35 13 13 20 20 36 36 13 13 13 17 17 17 36 36 36 1 1 15 15 9 9 17 17 4 4 4 14 14 14 37 37 37 1 1 1 24 24 24 41 41 41 1 1 1 22 22 22 41 41 41 21 21 21 42 42 42 43 43 43 10 10 10 22 22 22 44 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 17 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 13 13 13 13 13 13 16 16 16 16 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 26 26 26 26 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 18 22 24 41 27 31 27 31 27 31 32 33 32 33 32 33 14 25 37 14 15 34 14 15 34 3 14 3 14 17 26 17 26 22 27 44 22 27 44 22 27 44 21 45 46 21 45 46 21 45 46 23 50 51 23 50 51 16 19 35 16 19 35 16 19 35 17 20 36 17 20 36 17 20 36 3 9 3 9 3 9 4 25 37 4 25 37 4 25 37 1 18 1 18 1 18 38 39 40 38 39 40 38 39 40 9 26 9 26 5 6 5 6 47 48 49 47 48 49 47 48 49 23 42 43 23 42 43 23 42 43 10 45 46 10 45 46 10 45 46 10 27 44 10 27 44 10 27 44 11 50 51 11 50 51 11 50 51 -60.5584 120.0025 -177.6536 -62.7609 59.7821 164.0829 -15.9172 -62.9656 117.0343 50.8657 -129.1344 20.7917 -159.2085 -111.5441 68.4558 134.3781 -45.622 -115.8199 6.1365 125.9358 -2.205 126.4816 -120.1817 -135.5658 -6.8792 106.4575 -172.4362 2.2249 -50.1207 124.5404 3.0594 -178.5343 -113.0151 65.3911 -6.2177 117.4815 -126.6084 108.753 -127.5479 -11.6378 -121.1881 2.511 118.4212 29.718 144.4685 -85.032 -85.3479 29.4026 159.902 144.784 -100.4656 30.0339 148.7922 -95.2715 32.8558 -31.2077 84.7286 -147.1441 1.934 -114.8865 132.4146 -102.6788 140.5007 27.8018 136.9181 20.0976 -92.6013 7.5537 -116.7255 129.0991 103.5832 -20.696 -134.8714 -129.4829 106.2379 -7.9376 172.2938 -2.0946 -63.3935 122.218 47.6076 -126.7808 44.0448 -76.4701 161.0881 -57.8723 -178.3872 59.1709 170.7549 50.24 -72.2018 174.1136 -6.3667 -61.6186 117.9011 51.6935 -128.7868 -93.1183 26.8819 146.8815 149.1662 -90.8335 29.1661 28.7901 148.7904 -91.21 -178.1377 3.6106 2.3653 -175.8864 31.9007 -148.1111 -149.9823 30.0058 -174.9101 -54.91 65.0899 -54.0499 65.9502 -174.0499 67.4796 -172.5203 -52.5205 158.234 -87.3696 43.8375 36.9856 151.382 -77.4109 -76.4961 37.9003 169.1074 -162.6773 83.3301 -48.685 -41.3538 -155.3464 72.6385 72.0933 -41.8993 -173.9144 -19.6416 -143.1946 98.8088 -133.8785 102.5686 -15.428 94.5955 -28.9575 -146.9541 -179.1259 65.9358 -64.1879 -58.973 -173.9112 55.965 62.8221 -52.1161 177.7601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 104 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00136 0.00207 0.00243 0.00281 0.00317 0.00410 0.00416 0.00488 0.00515 0.00578 0.00610 0.00657 0.00903 0.00971 0.01312 0.01474 0.01715 0.01884 0.02087 0.02283 0.02377 0.02989 0.03155 0.03617 0.04039 0.04076 0.04191 0.04243 0.04342 0.04521 0.04781 0.04832 0.04951 0.05072 0.05184 0.05424 0.05461 0.05515 0.05546 0.05582 0.05619 0.05657 0.05680 0.05918 0.06019 0.06286 0.06403 0.06636 0.06965 0.07047 0.07358 0.07459 0.07630 0.07750 0.07943 0.09107 0.09373 0.09601 0.10149 0.10458 0.10889 0.11009 0.11544 0.12283 0.12903 0.13094 0.13548 0.14274 0.15109 0.15849 0.15926 0.15986 0.16014 0.16036 0.16158 0.16223 0.16337 0.17012 0.17596 0.19110 0.19443 0.19665 0.20248 0.20485 0.20995 0.21733 0.23545 0.23691 0.24217 0.24552 0.24637 0.24977 0.25205 0.26226 0.26564 0.26926 0.27290 0.27756 0.28795 0.29117 0.29604 0.29931 0.30273 0.30398 0.30982 0.31632 0.32138 0.33264 0.33781 0.34593 0.34684 0.34768 0.34787 0.34803 0.34807 0.34813 0.34814 0.34824 0.34843 0.34850 0.34877 0.34917 0.34941 0.35007 0.35128 0.35269 0.35568 0.36210 0.37353 0.39567 0.40510 0.42050 0.43043 0.45550 0.45846 0.46235 0.46272 0.47800 0.48538 0.54659 0.55450 0.55889 0.85036 0.94827 0.95827 0.98422 -9.23991366e-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 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 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-1.78438 2.43447 0.14149 2.05176 -0.01257 -2.30555 0.34278 -1.76145 2.39225 2.05674 -0.04749 -2.17698 -1.75346 2.42549 0.29601 3.03940 -0.07944 -1.14544 2.01890 1.05675 -2.06209 0.89915 -1.30923 2.88373 -0.84709 -3.05547 1.13750 -3.05846 1.01635 -1.07387 2.96616 -0.30320 -1.16580 1.84801 0.96076 -2.30861 -1.10871 0.99920 3.08576 -3.09956 -0.99165 1.09490 1.02217 3.13008 -1.06655 -3.13429 0.00277 0.13209 -3.01404 0.16772 -2.97227 -2.96879 0.17440 3.04743 -1.14189 0.94954 -1.02930 1.06456 -3.12719 1.03747 3.13133 -1.06043 2.84613 -1.34068 0.77656 0.72156 2.81794 -1.34800 -1.32252 0.77386 2.89110 -2.68338 1.52253 -0.67337 -0.60648 -2.68375 1.40353 1.42729 -0.64999 -2.84589 -0.54358 -2.66211 1.42096 -2.65765 1.50701 -0.69310 1.53453 -0.58401 -2.78411 3.13822 1.00452 -1.07708 -1.08523 3.06426 0.98266 1.11766 -1.01605 -3.09764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000055 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.032804e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 2 3 4 4 5 6 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 27 27 17 21 7 8 11 12 16 19 28 26 26 13 16 18 23 24 29 30 27 31 32 33 14 15 34 16 19 35 17 20 36 18 26 25 37 38 39 40 22 24 41 23 42 43 27 44 45 46 47 48 49 50 51 1.7758 1.8422 1.4647 1.4629 1.6633 1.6809 1.2129 1.4311 0.9675 1.2552 1.2644 1.4822 1.3985 1.4277 1.5421 1.5282 1.0223 1.0241 1.4644 1.0161 1.0188 1.0185 1.5601 1.5572 1.0947 1.5449 1.5345 1.094 1.5409 1.5391 1.0945 1.3556 1.515 1.5277 1.0967 1.0945 1.0942 1.0934 1.5369 1.5321 1.092 1.5316 1.0898 1.0959 1.5327 1.0915 1.0887 1.0897 1.0942 1.0966 1.0936 1.0949 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 7 8 8 11 19 13 13 16 23 23 23 24 24 29 2 2 27 2 2 32 9 9 9 14 14 15 13 13 13 16 16 19 13 13 13 17 17 20 3 3 9 1 1 15 9 9 17 4 4 4 14 14 25 15 15 15 38 38 39 1 1 1 22 22 24 21 21 21 23 23 42 10 10 10 22 22 27 10 10 10 21 21 45 19 19 19 47 47 48 5 5 6 11 11 11 23 23 50 1 2 2 2 2 2 2 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 21 8 11 12 11 12 12 28 16 18 18 24 29 30 29 30 30 27 31 31 32 33 33 14 15 34 15 34 34 16 19 35 19 35 35 17 20 36 20 36 36 9 14 14 15 18 18 17 26 26 14 25 37 25 37 37 38 39 40 39 40 40 22 24 41 24 41 41 23 42 43 42 43 43 22 27 44 27 44 44 21 45 46 45 46 46 47 48 49 48 49 49 6 18 18 23 50 51 50 51 51 102.8115 120.8692 104.9281 112.284 108.0167 105.0243 104.5719 108.0255 93.6351 110.1148 131.9108 108.1966 110.0521 111.5775 111.0573 110.1013 105.8753 119.5042 111.4716 115.8637 111.2315 109.5626 110.3786 88.5477 104.4719 111.6822 124.0254 114.6454 110.2092 85.1794 119.0246 113.7668 116.972 110.5436 109.4784 100.318 115.7047 108.5186 111.9057 111.8885 108.3684 132.541 135.1746 92.2702 124.6994 122.6708 112.2064 108.6693 122.2404 129.0899 111.4742 111.6802 104.6346 112.7335 106.7675 109.0787 110.6013 111.3809 111.1232 108.5238 107.787 107.2782 109.8755 113.861 110.2987 103.1164 109.2888 110.1229 103.9508 112.4709 111.0131 110.9652 110.2986 108.1321 104.0419 110.2627 105.3526 116.1794 110.3218 110.0056 104.115 108.7577 107.2032 115.2375 111.2808 109.7848 111.0505 111.0141 110.1161 107.8418 108.4988 108.2215 128.5162 116.9566 114.5272 108.7541 110.9778 108.554 110.8244 109.5162 108.1753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 7 7 8 8 12 12 7 7 8 8 11 11 28 28 28 16 16 16 18 18 18 13 13 18 18 13 13 16 16 24 24 24 29 29 29 30 30 30 23 23 23 29 29 29 30 30 30 2 2 2 31 31 31 9 9 9 15 15 15 34 34 34 9 9 9 14 14 14 34 34 34 13 13 19 19 35 35 13 13 13 16 16 16 35 35 35 13 13 20 20 36 36 13 13 13 17 17 17 36 36 36 1 1 15 15 9 9 17 17 4 4 4 14 14 14 37 37 37 1 1 1 24 24 24 41 41 41 1 1 1 22 22 22 41 41 41 21 21 21 42 42 42 43 43 43 10 10 10 22 22 22 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 17 17 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 13 13 13 13 13 13 16 16 16 16 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 26 26 26 26 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 15 18 22 24 41 27 31 27 31 27 31 32 33 32 33 32 33 14 25 37 14 15 34 14 15 34 3 14 3 14 17 26 17 26 22 27 44 22 27 44 22 27 44 21 45 46 21 45 46 21 45 46 23 50 51 23 50 51 16 19 35 16 19 35 16 19 35 17 20 36 17 20 36 17 20 36 3 9 3 9 3 9 4 25 37 4 25 37 4 25 37 1 18 1 18 1 18 38 39 40 38 39 40 38 39 40 9 26 9 26 5 6 5 6 47 48 49 47 48 49 47 48 49 23 42 43 23 42 43 23 42 43 10 45 46 10 45 46 10 45 46 10 27 44 10 27 44 10 27 44 11 50 51 11 50 51 11 50 -26.9173 161.1392 166.9367 -77.9911 46.3908 175.6436 36.0743 -54.1839 166.2468 57.2978 -82.2715 -31.452 90.8594 -164.6176 -42.3062 81.7631 -155.9255 -80.464 46.641 164.5037 -4.7351 120.1225 -120.7634 -142.1322 -17.2746 101.8395 -173.9687 4.7841 -52.6315 126.1213 6.55 -173.2115 -108.2507 71.9878 9.597 134.8442 -106.5008 131.1042 -103.6486 15.0063 -111.6706 13.5766 132.2315 15.6705 139.0171 -102.3392 -105.2141 18.1325 136.7762 137.8472 -98.8062 19.8375 133.6887 -104.1522 14.6035 -88.4325 33.7266 152.4823 4.2921 -113.9855 114.6364 -102.2375 139.4849 8.1068 117.5572 -0.7205 -132.0985 19.6398 -100.9239 137.0658 117.8423 -2.7215 -124.7318 -100.4664 138.9699 16.9596 174.1448 -4.5516 -65.629 115.6746 60.5474 -118.149 51.5174 -75.0132 165.226 -48.5348 -175.0654 65.1738 -175.2366 58.2328 -61.528 169.9488 -17.3722 -66.7955 105.8836 55.0474 -132.2736 -63.5239 57.2505 176.8011 -177.5917 -56.8173 62.7333 58.5664 179.3407 -61.1086 -179.5813 0.1588 7.568 -172.6919 9.6096 -170.2987 -170.0993 9.9924 174.6052 -65.4254 54.4047 -58.9744 60.995 -179.1749 59.4426 179.412 -60.7578 163.0711 -76.8153 44.4937 41.3423 161.456 -77.235 -75.7746 44.3391 165.6481 -153.7467 87.2345 -38.5815 -34.749 -153.7678 80.4161 81.777 -37.2418 -163.0578 -31.1444 -152.5274 81.4157 -152.2714 86.3456 -39.7113 87.9224 -33.4606 -159.5175 179.8071 57.555 -61.7119 -62.1785 175.5693 56.3024 64.0374 -58.2147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;3;4;5;6;7;8;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2941,1.0777,.3647;-6.7073,.0587,.5064;5.388,1.4591,1.5125;6.298,-.8981,-1.1009;3.3704,3.6726,-.1869;1.189,3.5044,.4161;-7.3648,-.2337,1.7822;-6.0287,1.336,.2872;3.654,.8384,-.0134;-2.4811,-1.5427,-1.8458;-5.5897,-1.1577,.3117;-7.7495,-.1112,-.8014;3.4149,-.6183,-.1473;4.6759,-.8663,.7371;1.9516,-.8194,.3456;4.7213,.6718,.8747;1.4139,.618,.2078;2.4113,1.5307,.1082;5.9018,-1.5457,.1122;1.7982,-1.3548,1.7803;-1.1784,-.4624,-.1253;-2.6626,-.3576,.2595;-3.3365,-1.458,-.5655;-1.2271,-.6942,-1.639;5.7067,-3.0477,-.0875;2.3256,3.0433,.1092;-4.8086,-1.2281,-.925;5.7211,-1.2133,-1.8108;-2.2377,-2.5163,-2.041;-2.9976,-1.2132,-2.6664;-5.9385,-2.0436,.6668;-8.4468,-.833,-.6262;-8.2027,.7803,-.9944;3.5132,-.9505,-1.1858;4.4532,-1.3317,1.7019;1.447,-1.511,-.3364;6.7397,-1.3815,.8004;2.2247,-2.3593,1.8642;2.297,-.7038,2.5045;.745,-1.414,2.0683;-.7367,-1.3277,.3733;-2.8285,-.5124,1.3254;-3.0702,.6234,-.0102;-3.2187,-2.4257,-.0747;-.3726,-1.2251,-2.055;-1.3783,.2409,-2.1776;5.4974,-3.5467,.8635;4.8675,-3.2486,-.7642;6.6084,-3.4898,-.5203;-5.179,-2.0254,-1.5777;-4.9109,-.2778,-1.4557; Gaussian 16 GINC-ART GMALLOCI remark line goes here 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 0 396.31369999999976 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;9;10;11;12;3;4;5;6;7;8;1;2;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2941,1.0777,.3647;-6.7073,.0587,.5064;5.388,1.4591,1.5125;6.298,-.8981,-1.1009;3.3704,3.6726,-.1869;1.189,3.5044,.4161;-7.3648,-.2337,1.7822;-6.0287,1.336,.2872;3.654,.8384,-.0134;-2.4811,-1.5427,-1.8458;-5.5897,-1.1577,.3117;-7.7495,-.1112,-.8014;3.4149,-.6183,-.1473;4.6759,-.8663,.7371;1.9516,-.8194,.3456;4.7213,.6718,.8747;1.4139,.618,.2078;2.4113,1.5307,.1082;5.9018,-1.5457,.1122;1.7982,-1.3548,1.7803;-1.1784,-.4624,-.1253;-2.6626,-.3576,.2595;-3.3365,-1.458,-.5655;-1.2271,-.6942,-1.639;5.7067,-3.0477,-.0875;2.3256,3.0433,.1092;-4.8086,-1.2281,-.925;5.7211,-1.2133,-1.8108;-2.2377,-2.5163,-2.041;-2.9976,-1.2132,-2.6664;-5.9385,-2.0436,.6668;-8.4468,-.833,-.6262;-8.2027,.7803,-.9944;3.5132,-.9505,-1.1858;4.4532,-1.3317,1.7019;1.447,-1.511,-.3364;6.7397,-1.3815,.8004;2.2247,-2.3593,1.8642;2.297,-.7038,2.5045;.745,-1.414,2.0683;-.7367,-1.3277,.3733;-2.8285,-.5124,1.3254;-3.0702,.6234,-.0102;-3.2187,-2.4257,-.0747;-.3726,-1.2251,-2.055;-1.3783,.2409,-2.1776;5.4974,-3.5467,.8635;4.8675,-3.2486,-.7642;6.6084,-3.4898,-.5203;-5.179,-2.0254,-1.5777;-4.9109,-.2778,-1.4557; remark line goes here Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 2 2 2 2 3 4 4 5 6 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 27 27 17 21 7 8 11 12 16 19 28 26 26 13 16 18 23 24 29 30 27 31 32 33 14 15 34 16 19 35 17 20 36 18 26 25 37 38 39 40 22 24 41 23 42 43 27 44 45 46 47 48 49 50 51 1.7758 1.8422 1.4647 1.4629 1.6633 1.6809 1.2129 1.4311 0.9675 1.2552 1.2644 1.4822 1.3985 1.4277 1.5421 1.5282 1.0223 1.0241 1.4644 1.0161 1.0188 1.0185 1.5601 1.5572 1.0947 1.5449 1.5345 1.094 1.5409 1.5391 1.0945 1.3556 1.515 1.5277 1.0967 1.0945 1.0942 1.0934 1.5369 1.5321 1.092 1.5316 1.0898 1.0959 1.5327 1.0915 1.0887 1.0897 1.0942 1.0966 1.0936 1.0949 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 7 7 7 8 8 11 19 13 13 16 23 23 23 24 24 29 2 2 27 2 2 32 9 9 9 14 14 15 13 13 13 16 16 19 13 13 13 17 17 20 3 3 9 1 1 15 9 9 17 4 4 4 14 14 25 15 15 15 38 38 39 1 1 1 22 22 24 21 21 21 23 23 42 10 10 10 22 22 27 10 10 10 21 21 45 19 19 19 47 47 48 5 5 6 11 11 11 23 23 50 1 2 2 2 2 2 2 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 21 8 11 12 11 12 12 28 16 18 18 24 29 30 29 30 30 27 31 31 32 33 33 14 15 34 15 34 34 16 19 35 19 35 35 17 20 36 20 36 36 9 14 14 15 18 18 17 26 26 14 25 37 25 37 37 38 39 40 39 40 40 22 24 41 24 41 41 23 42 43 42 43 43 22 27 44 27 44 44 21 45 46 45 46 46 47 48 49 48 49 49 6 18 18 23 50 51 50 51 51 102.8115 120.8692 104.9281 112.284 108.0167 105.0243 104.5719 108.0255 93.6351 110.1148 131.9108 108.1966 110.0521 111.5775 111.0573 110.1013 105.8753 119.5042 111.4716 115.8637 111.2315 109.5626 110.3786 88.5477 104.4719 111.6822 124.0254 114.6454 110.2092 85.1794 119.0246 113.7668 116.972 110.5436 109.4784 100.318 115.7047 108.5186 111.9057 111.8885 108.3684 132.541 135.1746 92.2702 124.6994 122.6708 112.2064 108.6693 122.2404 129.0899 111.4742 111.6802 104.6346 112.7335 106.7675 109.0787 110.6013 111.3809 111.1232 108.5238 107.787 107.2782 109.8755 113.861 110.2987 103.1164 109.2888 110.1229 103.9508 112.4709 111.0131 110.9652 110.2986 108.1321 104.0419 110.2627 105.3526 116.1794 110.3218 110.0056 104.115 108.7577 107.2032 115.2375 111.2808 109.7848 111.0505 111.0141 110.1161 107.8418 108.4988 108.2215 128.5162 116.9566 114.5272 108.7541 110.9778 108.554 110.8244 109.5162 108.1753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 17 17 17 7 7 8 8 12 12 7 7 8 8 11 11 28 28 28 16 16 16 18 18 18 13 13 18 18 13 13 16 16 24 24 24 29 29 29 30 30 30 23 23 23 29 29 29 30 30 30 2 2 2 31 31 31 9 9 9 15 15 15 34 34 34 9 9 9 14 14 14 34 34 34 13 13 19 19 35 35 13 13 13 16 16 16 35 35 35 13 13 20 20 36 36 13 13 13 17 17 17 36 36 36 1 1 15 15 9 9 17 17 4 4 4 14 14 14 37 37 37 1 1 1 24 24 24 41 41 41 1 1 1 22 22 22 41 41 41 21 21 21 42 42 42 43 43 43 10 10 10 22 22 22 44 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 17 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 13 13 13 13 13 13 16 16 16 16 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 26 26 26 26 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 15 18 22 24 41 27 31 27 31 27 31 32 33 32 33 32 33 14 25 37 14 15 34 14 15 34 3 14 3 14 17 26 17 26 22 27 44 22 27 44 22 27 44 21 45 46 21 45 46 21 45 46 23 50 51 23 50 51 16 19 35 16 19 35 16 19 35 17 20 36 17 20 36 17 20 36 3 9 3 9 3 9 4 25 37 4 25 37 4 25 37 1 18 1 18 1 18 38 39 40 38 39 40 38 39 40 9 26 9 26 5 6 5 6 47 48 49 47 48 49 47 48 49 23 42 43 23 42 43 23 42 43 10 45 46 10 45 46 10 45 46 10 27 44 10 27 44 10 27 44 11 50 51 11 50 51 11 50 51 -26.9173 161.1392 166.9367 -77.9911 46.3908 175.6436 36.0743 -54.1839 166.2468 57.2978 -82.2715 -31.452 90.8594 -164.6176 -42.3062 81.7631 -155.9255 -80.464 46.641 164.5037 -4.7351 120.1225 -120.7634 -142.1322 -17.2746 101.8395 -173.9687 4.7841 -52.6315 126.1213 6.55 -173.2115 -108.2507 71.9878 9.597 134.8442 -106.5008 131.1042 -103.6486 15.0063 -111.6706 13.5766 132.2315 15.6705 139.0171 -102.3392 -105.2141 18.1325 136.7762 137.8472 -98.8062 19.8375 133.6887 -104.1522 14.6035 -88.4325 33.7266 152.4823 4.2921 -113.9855 114.6364 -102.2375 139.4849 8.1068 117.5572 -0.7205 -132.0985 19.6398 -100.9239 137.0658 117.8423 -2.7215 -124.7318 -100.4664 138.9699 16.9596 174.1448 -4.5516 -65.629 115.6746 60.5474 -118.149 51.5174 -75.0132 165.226 -48.5348 -175.0654 65.1738 -175.2366 58.2328 -61.528 169.9488 -17.3722 -66.7955 105.8836 55.0474 -132.2736 -63.5239 57.2505 176.8011 -177.5917 -56.8173 62.7333 58.5664 179.3407 -61.1086 -179.5813 0.1588 7.568 -172.6919 9.6096 -170.2987 -170.0993 9.9924 174.6052 -65.4254 54.4047 -58.9744 60.995 -179.1749 59.4426 179.412 -60.7578 163.0711 -76.8153 44.4937 41.3423 161.456 -77.235 -75.7746 44.3391 165.6481 -153.7467 87.2345 -38.5815 -34.749 -153.7678 80.4161 81.777 -37.2418 -163.0578 -31.1444 -152.5274 81.4157 -152.2714 86.3456 -39.7113 87.9224 -33.4606 -159.5175 179.8071 57.555 -61.7119 -62.1785 175.5693 56.3024 64.0374 -58.2147 -177.4817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00155 0.00204 0.00247 0.00270 0.00283 0.00296 0.00351 0.00419 0.00435 0.00482 0.00573 0.00589 0.00749 0.00900 0.01168 0.01427 0.01659 0.01701 0.01782 0.02091 0.02098 0.02766 0.02828 0.03093 0.03473 0.03688 0.03841 0.03869 0.04010 0.04115 0.04143 0.04206 0.04263 0.04394 0.04526 0.04532 0.04554 0.04584 0.04624 0.04816 0.04893 0.04963 0.05221 0.05269 0.05490 0.05601 0.05667 0.05963 0.06025 0.06291 0.06304 0.06610 0.06660 0.06712 0.07040 0.08404 0.08771 0.09282 0.09367 0.09917 0.10444 0.10792 0.11303 0.11579 0.11783 0.12168 0.12399 0.12534 0.12660 0.12733 0.13200 0.13630 0.14217 0.14848 0.15078 0.15398 0.15695 0.16042 0.16970 0.17461 0.17988 0.18072 0.18321 0.19037 0.19271 0.19471 0.19683 0.19726 0.19971 0.20285 0.20799 0.21226 0.21804 0.22674 0.22744 0.22869 0.23669 0.24247 0.24621 0.25807 0.26137 0.27122 0.27232 0.27702 0.27854 0.28615 0.28937 0.29056 0.29612 0.30476 0.31354 0.32497 0.33052 0.33313 0.33459 0.33539 0.33692 0.33789 0.33866 0.33919 0.34055 0.34173 0.34231 0.34401 0.34511 0.34568 0.34687 0.35095 0.35262 0.35283 0.35558 0.36542 0.37021 0.43177 0.43739 0.44808 0.45324 0.45348 0.45650 0.51983 0.53747 0.58493 0.59946 0.60601 0.75149 0.84376 Angle between quadratic step and forces= 81.16 degrees. 1 2 0.00001548 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 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 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 3.35577 3.48135 2.76783 2.76457 3.14315 3.17649 2.29199 2.70436 1.82832 2.37193 2.38928 2.80095 2.64278 2.69802 2.91413 2.88780 1.93186 1.93522 2.76728 1.92020 1.92518 1.92473 2.94819 2.94261 2.06874 2.91942 2.89988 2.06745 2.91179 2.90840 2.06838 2.56180 2.86296 2.88695 2.07244 2.06838 2.06766 2.06628 2.90423 2.89529 2.06364 2.89428 2.05944 2.07102 2.89634 2.06256 2.05735 2.05920 2.06769 2.07220 2.06662 2.06912 2.06596 1.79440 2.10956 1.83134 1.95973 1.88525 1.83302 1.82512 1.88540 1.63424 1.92187 2.30228 1.88839 1.92077 1.94739 1.93832 1.92163 1.84787 2.08574 1.94555 2.02220 1.94136 1.91223 1.92647 1.54545 1.82338 1.94922 2.16465 2.00094 1.92351 1.48666 2.07737 1.98560 2.04155 1.92935 1.91076 1.75088 2.01943 1.89401 1.95312 1.95282 1.89139 2.31328 2.35924 1.61042 2.17641 2.14101 1.95837 1.89664 2.13350 2.25304 1.94559 1.94919 1.82622 1.96757 1.86344 1.90378 1.93036 1.94396 1.93947 1.89410 1.88124 1.87236 1.91769 1.98725 1.92507 1.79972 1.90745 1.92201 1.81428 1.96299 1.93754 1.93671 1.92507 1.88726 1.81587 1.92445 1.83875 2.02771 1.92548 1.91996 1.81715 1.89818 1.87105 2.01127 1.94222 1.91611 1.93820 1.93756 1.92189 1.88219 1.89366 1.88882 2.24303 2.04128 1.99888 1.89812 1.93693 1.89463 1.93425 1.91142 1.88802 -0.46980 2.81241 2.91360 -1.36120 0.80967 3.06556 0.62962 -0.94569 2.90155 1.00003 -1.43591 -0.54894 1.58580 -2.87312 -0.73838 1.42704 -2.72141 -1.40436 0.81404 2.87113 -0.08264 2.09653 -2.10772 -2.48067 -0.30150 1.77743 -3.03633 0.08350 -0.91859 2.20123 0.11432 -3.02311 -1.88933 1.25642 0.16750 2.35348 -1.85879 2.28820 -1.80901 0.26191 -1.94902 0.23696 2.30788 0.27350 2.42631 -1.78616 -1.83633 0.31647 2.38720 2.40589 -1.72449 0.34623 2.33331 -1.81780 0.25488 -1.54344 0.58864 2.66132 0.07491 -1.98942 2.00078 -1.78438 2.43447 0.14149 2.05176 -0.01257 -2.30555 0.34278 -1.76145 2.39225 2.05674 -0.04750 -2.17698 -1.75347 2.42548 0.29600 3.03940 -0.07944 -1.14544 2.01890 1.05675 -2.06209 0.89915 -1.30923 2.88374 -0.84709 -3.05547 1.13750 -3.05846 1.01635 -1.07387 2.96617 -0.30320 -1.16580 1.84802 0.96076 -2.30861 -1.10870 0.99921 3.08576 -3.09956 -0.99165 1.09490 1.02218 3.13009 -1.06655 -3.13428 0.00277 0.13209 -3.01404 0.16772 -2.97227 -2.96879 0.17440 3.04744 -1.14189 0.94954 -1.02930 1.06456 -3.12719 1.03747 3.13133 -1.06042 2.84613 -1.34068 0.77656 0.72156 2.81794 -1.34801 -1.32252 0.77386 2.89110 -2.68339 1.52253 -0.67337 -0.60648 -2.68375 1.40353 1.42728 -0.64999 -2.84590 -0.54357 -2.66210 1.42097 -2.65764 1.50702 -0.69309 1.53453 -0.58400 -2.78410 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1.42703 -2.72142 -1.40436 0.81404 2.87113 -0.08264 2.09653 -2.10772 -2.48068 -0.30150 1.77743 -3.03632 0.08350 -0.91859 2.20123 0.11432 -3.02311 -1.88933 1.25643 0.16752 2.35350 -1.85877 2.28822 -1.80899 0.26193 -1.94900 0.23698 2.30790 0.27349 2.42629 -1.78617 -1.83635 0.31646 2.38718 2.40587 -1.72451 0.34622 2.33330 -1.81781 0.25487 -1.54344 0.58863 2.66131 0.07491 -1.98942 2.00078 -1.78438 2.43447 0.14149 2.05176 -0.01257 -2.30555 0.34279 -1.76145 2.39226 2.05674 -0.04749 -2.17698 -1.75346 2.42549 0.29601 3.03940 -0.07944 -1.14545 2.01890 1.05675 -2.06209 0.89914 -1.30923 2.88373 -0.84710 -3.05547 1.13749 -3.05846 1.01635 -1.07387 2.96616 -0.30321 -1.16580 1.84801 0.96075 -2.30861 -1.10871 0.99920 3.08575 -3.09957 -0.99166 1.09490 1.02217 3.13008 -1.06655 -3.13428 0.00277 0.13209 -3.01404 0.16772 -2.97228 -2.96879 0.17440 3.04743 -1.14189 0.94954 -1.02930 1.06456 -3.12720 1.03746 3.13132 -1.06043 2.84613 -1.34068 0.77656 0.72156 2.81794 -1.34800 -1.32251 0.77386 2.89111 -2.68338 1.52254 -0.67337 -0.60648 -2.68375 1.40353 1.42729 -0.64998 -2.84589 -0.54358 -2.66212 1.42096 -2.65765 1.50700 -0.69310 1.53452 -0.58401 -2.78412 3.13822 1.00451 -1.07708 -1.08523 3.06426 0.98266 1.11765 -1.01605 -3.09765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000093 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.212297e-11 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.3670317 0.0575133 0.0529764 1 -2052.71523011 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 4.68D-14 1.00D-09 XBig12= 2.61D+02 8.80D+00. AX will form 16 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 4.68D-14 1.00D-09 XBig12= 5.20D+01 1.62D+00. 155 vectors produced by pass 2 Test12= 4.68D-14 1.00D-09 XBig12= 4.56D-01 8.34D-02. 153 vectors produced by pass 3 Test12= 4.68D-14 1.00D-09 XBig12= 3.25D-03 8.95D-03. 153 vectors produced by pass 4 Test12= 4.68D-14 1.00D-09 XBig12= 7.30D-06 3.72D-04. 104 vectors produced by pass 5 Test12= 4.68D-14 1.00D-09 XBig12= 9.90D-09 9.94D-06. 23 vectors produced by pass 6 Test12= 4.68D-14 1.00D-09 XBig12= 1.09D-11 2.05D-07. 4 vectors produced by pass 7 Test12= 4.68D-14 1.00D-09 XBig12= 1.08D-14 6.41D-09. 1 vectors produced by pass 8 Test12= 4.68D-14 1.00D-09 XBig12= 1.78D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 905 with 156 vectors. Isotropic polarizability for W= 0.000000 304.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15175.200S 2021-10-17T02:49:48.000 -19.13272 -19.06523 -19.06158 -14.47511 -14.38617 -14.37562 -14.35704 -10.29132 -10.27630 -10.26546 -10.25784 -10.25356 -10.24514 -10.24376 -10.22844 -10.21765 -10.21719 -10.21283 -10.21246 -10.20074 -10.18346 -10.18038 -8.17003 -7.95347 -6.13472 -6.13446 -6.13411 -5.91873 -5.91482 -5.90852 -1.13809 -1.04427 -1.02789 -1.02157 -1.02066 -0.99726 -0.96976 -0.95002 -0.91587 -0.90900 -0.85113 -0.82211 -0.80449 -0.79100 -0.75702 -0.73525 -0.71998 -0.69088 -0.67363 -0.65541 -0.64375 -0.62880 -0.61152 -0.60463 -0.59207 -0.56853 -0.56231 -0.55436 -0.54477 -0.53747 -0.52109 -0.51285 -0.50846 -0.49440 -0.48460 -0.47771 -0.46995 -0.46642 -0.45962 -0.45387 -0.44667 -0.44151 -0.43597 -0.42877 -0.42300 -0.41875 -0.40611 -0.40193 -0.39486 -0.39307 -0.38897 -0.38050 -0.37873 -0.37587 -0.37345 -0.37148 -0.36894 -0.36469 -0.36208 -0.35793 -0.35190 -0.34604 -0.33663 -0.32811 -0.32266 -0.31619 -0.31115 -0.29984 -0.28442 -0.27769 -0.26808 -0.26085 -0.22227 -0.21805 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1.95468 1.96503 1.97366 1.98089 1.99071 1.99224 2.00543 2.01180 2.01341 2.01792 2.01850 2.02660 2.03701 2.04571 2.04788 2.04969 2.06459 2.06696 2.07936 2.08255 2.08792 2.09744 2.10174 2.11267 2.11862 2.12509 2.13717 2.14231 2.14663 2.15155 2.16628 2.18214 2.19895 2.20831 2.21034 2.21219 2.22431 2.22603 2.24079 2.24900 2.26821 2.27178 2.28627 2.29605 2.30475 2.32077 2.32394 2.33509 2.34137 2.35402 2.35799 2.36094 2.36518 2.37548 2.39892 2.40866 2.41985 2.42534 2.43188 2.43878 2.45525 2.48005 2.48737 2.49208 2.50845 2.51865 2.52859 2.53611 2.54461 2.55515 2.57536 2.58368 2.59904 2.60179 2.60473 2.61006 2.61611 2.61927 2.63959 2.64666 2.65950 2.66721 2.68212 2.68989 2.69701 2.70054 2.70418 2.71046 2.73331 2.73748 2.74202 2.74502 2.75155 2.76361 2.76516 2.78377 2.78872 2.79118 2.80449 2.80947 2.81656 2.82661 2.84187 2.85091 2.85683 2.87104 2.87628 2.88243 2.89229 2.89485 2.89661 2.90466 2.91331 2.93166 2.94418 2.97006 2.98236 3.00248 3.01085 3.03668 3.10541 3.11336 3.17031 3.20010 3.21426 3.21564 3.22452 3.22534 3.25224 3.27951 3.28509 3.32464 3.33986 3.35579 3.36565 3.37458 3.38703 3.40403 3.41299 3.42622 3.44615 3.45914 3.46658 3.48444 3.48676 3.48917 3.50832 3.53795 3.76378 3.89816 3.91496 3.94140 3.95907 4.00955 4.01694 4.12689 4.15653 4.18152 4.20026 4.22897 4.28728 4.32371 4.35211 4.37829 4.42042 4.47588 4.54044 4.55333 4.63188 4.64494 4.66871 4.69242 4.73695 4.75530 4.93527 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.152135 1.263862 -0.520903 -0.574483 -0.650085 -0.636306 -0.537852 -0.569342 -0.493164 -0.509526 -0.619305 -0.701321 0.063828 -0.191401 -0.108116 0.554440 -0.187735 0.203443 0.164767 -0.321259 -0.292136 -0.196998 0.040452 -0.055753 -0.339890 0.496030 -0.082693 0.324839 0.381121 0.374843 0.327450 0.317735 0.321977 0.109549 0.136642 0.117647 0.116029 0.122885 0.119273 0.118613 0.174075 0.166457 0.153688 0.189380 0.188123 0.191263 0.120734 0.115031 0.121601 0.168155 0.172198 -0.00000 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 S S O O O O O O N N N N C C C C C C C C C C C C C C C 0.152135 1.263862 -0.520903 -0.249644 -0.650085 -0.636306 -0.537852 -0.569342 -0.493164 0.246438 -0.291855 -0.061608 0.173377 -0.054759 0.009530 0.554440 -0.187735 0.203443 0.280796 0.039512 -0.118060 0.123148 0.229832 0.323634 0.017476 0.496030 0.257660 -0.00001 383.127 22.447 294.463 7.511 6.573 236.837 405.726 39.268 342.280 3.409 4.316 286.463 -1.8204 -0.0041 -0.0006 0.0030 3.2721 6.5646 15.6732 19.2032 30.9555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8079 18.8453 30.2661 32.5418 41.7276 49.8999 60.6794 71.2794 76.7329 83.2195 93.5549 100.7359 111.1763 123.8360 129.6006 152.8796 159.1784 189.3010 197.7171 217.8704 228.8565 238.4243 253.3009 259.9396 270.4046 289.3466 290.3877 302.4594 340.1468 360.4898 371.9329 388.3565 392.6587 401.4325 432.2692 447.6450 450.8008 479.2972 492.3396 504.9064 526.3659 534.7157 555.8365 576.6864 583.4597 599.3635 634.9769 669.9331 679.0591 687.4954 767.6282 771.5814 786.0292 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