Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 30-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 56 56 (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 420.2439999999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;9;10;1;2;3;4;5;6;7;8;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56nO0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0939,2.7477,1.7215;.2563,.7743,-2.6812;-.9838,-1.4284,-1.755;1.6024,-1.6301,-1.7378;-2.8909,-2.1498,-.3934;3.5059,1.5584,1.1339;-5.0039,-2.8102,.8744;5.1396,-.3225,-.3715;2.383,2.7146,-1.7931;3.8883,-2.2122,-.2642;.4497,1.7444,-.481;-1.569,1.091,.9513;-.0941,1.5592,.9598;.3853,.4394,-1.2949;1.8791,2.342,-.4588;-2.1501,.9926,2.3919;-1.6873,-.1844,.14;-.8338,-.4373,-.9432;1.6518,-.4333,-1.1316;-3.1864,-.1095,2.6088;2.803,1.2918,.1665;-2.7137,-1.1204,.4037;2.7744,-.0419,-.4636;-3.5388,-1.0464,1.5996;-2.763,2.3555,2.7947;-3.8031,-.1914,3.8574;1.589,3.7783,-2.4083;3.794,3.1076,-1.7348;-4.5986,-1.9692,1.8534;4.0319,-.8642,-.374;-4.8048,-1.13,4.1046;-5.2213,-1.9972,3.1043;.0605,2.5366,2.6574;.2078,-.0309,-3.2017;-1.1062,-2.2375,-1.253;-4.8845,-3.7181,1.1628;2.2976,1.8968,-2.3796;2.9653,-2.6201,-.2234;4.7048,-2.8054,-.2234;-.2009,2.4517,-.9952;-2.1941,1.8211,.4372;.5021,.8323,1.5114;1.8803,3.2876,.0833;-1.315,.7117,3.0337;-2.7971,2.4315,3.8816;-2.15,3.1624,2.3932;-3.7734,2.4324,2.3932;-3.4976,.4887,4.6525;1.1332,4.3887,-1.6287;2.2342,4.4017,-3.0273;.8078,3.3369,-3.0273;4.1043,3.194,-.6935;4.4022,2.3531,-2.2337;3.9246,4.0679,-2.2337;-5.267,-1.1865,5.0902;-6.0337,-2.697,3.3002; g16 Output=mol.log NProcShared=48 Mem=64Gb 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 1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 14 14 15 15 16 16 16 17 17 19 20 20 21 22 23 24 25 25 25 26 26 27 27 27 28 28 28 29 31 31 32 13 33 14 34 18 35 19 22 21 29 36 30 15 27 28 37 30 38 39 13 14 15 40 13 16 17 41 42 18 19 21 43 20 25 44 18 22 23 24 26 23 24 30 29 45 46 47 31 48 49 50 51 52 53 54 32 32 55 56 1.4242 0.96 1.432 0.96 1.2899 0.96 1.3425 1.3139 1.2251 1.3528 0.96 1.2331 1.4741 1.4629 1.4659 1.01 1.36 1.01 1.01 1.5511 1.5394 1.5494 1.09 1.5474 1.5565 1.5161 1.09 1.09 1.5422 1.5467 1.5322 1.09 1.5282 1.5477 1.09 1.4021 1.4139 1.3637 1.4215 1.3951 1.4753 1.4548 1.5052 1.4279 1.09 1.09 1.09 1.3948 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.3977 1.3879 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 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 13 14 18 29 15 15 15 27 27 28 30 30 38 13 13 13 14 14 15 13 13 13 16 16 17 1 1 1 11 11 12 2 2 2 11 11 18 9 9 9 11 11 21 12 12 12 20 20 25 12 12 18 3 3 14 4 4 14 16 16 24 6 6 15 5 5 17 19 19 21 20 20 22 16 16 16 45 45 46 20 20 31 9 9 9 49 49 50 9 9 9 52 52 53 7 7 24 8 8 10 26 26 32 29 29 31 1 2 3 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 27 28 37 28 37 37 38 39 39 14 15 40 15 40 40 16 17 41 17 41 41 11 12 42 12 42 42 11 18 19 18 19 19 11 21 43 21 43 43 20 25 44 25 44 44 18 22 22 14 17 17 14 23 23 24 26 26 15 23 23 17 24 24 21 30 30 22 29 29 45 46 47 46 47 47 31 48 48 49 50 51 50 51 51 52 53 54 53 54 54 24 32 32 10 23 23 32 55 55 31 56 56 109.4714 109.4712 109.4716 109.4707 112.2673 111.1465 106.9797 110.1375 107.3729 108.7563 120.0 119.9996 120.0003 112.0355 110.8708 107.8443 111.9081 106.0041 107.8874 111.711 109.3775 110.2757 114.3898 105.3539 105.4423 110.5393 112.4132 102.33 111.4237 110.9764 108.8044 108.5016 106.4073 107.933 113.2303 112.8489 107.6059 113.5714 109.669 103.325 107.3234 110.0432 113.015 115.4753 109.4557 105.974 109.2419 104.4831 112.1514 121.1746 120.9113 117.8122 112.657 123.6434 123.6995 115.169 120.4863 124.3181 122.8671 117.9816 119.151 121.2658 123.0372 115.6948 120.2277 117.5153 122.0991 118.994 124.0619 116.8845 118.4562 118.932 122.2898 109.4715 109.4713 109.4718 109.4704 109.471 109.4713 121.0404 119.4899 119.4696 109.4708 109.471 109.4711 109.4715 109.4715 109.4713 109.4715 109.4716 109.4715 109.471 109.4706 109.4712 119.7028 120.1138 120.1818 122.0089 120.7061 117.2659 120.5518 119.9736 119.4746 119.9204 120.3883 119.6913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 35 35 36 36 27 27 27 28 28 28 37 37 37 15 15 15 28 28 28 37 37 37 15 15 15 27 27 27 37 37 37 38 38 39 39 14 14 14 15 15 15 40 40 40 13 13 13 15 15 15 40 40 40 13 13 13 14 14 14 40 40 40 16 16 16 17 17 17 41 41 41 13 13 13 17 17 17 41 41 41 13 13 16 16 41 41 2 2 11 11 19 19 2 2 11 11 18 18 9 9 11 11 43 43 12 12 25 25 44 44 12 12 12 20 20 20 44 44 44 12 12 22 22 12 12 18 18 4 4 14 14 16 16 26 26 16 16 24 24 6 6 15 15 5 5 17 17 19 19 21 21 20 20 22 22 20 20 48 48 7 7 24 24 26 26 55 55 1 1 1 2 2 2 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 31 31 31 31 13 13 13 14 14 14 18 18 29 29 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 30 30 30 30 29 29 29 29 31 31 31 31 32 32 32 32 32 32 32 32 11 12 42 11 18 19 14 17 24 32 11 21 43 11 21 43 11 21 43 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 8 23 8 23 1 12 42 1 12 42 1 12 42 2 18 19 2 18 19 2 18 19 9 21 43 9 21 43 9 21 43 1 11 42 1 11 42 1 11 42 20 25 44 20 25 44 20 25 44 18 22 18 22 18 22 3 17 3 17 3 17 4 23 4 23 4 23 6 23 6 23 6 23 24 26 24 26 24 26 45 46 47 45 46 47 45 46 47 3 14 3 14 5 24 5 24 21 30 21 30 22 29 22 29 31 48 31 48 19 30 19 30 20 29 20 29 8 10 8 10 7 32 7 32 32 55 32 55 31 56 31 56 29 56 29 56 -159.5184 75.2797 -41.2758 -179.5562 -57.4077 57.8508 130.9946 -49.0618 119.8042 -60.6556 63.5482 -176.3889 -55.6354 -172.5856 -52.5227 68.2308 -53.9929 66.07 -173.1765 27.3477 147.3477 -92.6523 -97.079 22.921 142.9209 144.6545 -95.3455 24.6544 -9.37 110.6301 -129.3695 115.7 -124.3 -4.2996 -126.888 -6.8879 113.1125 176.9604 -1.4603 -3.0399 178.5394 174.6122 -59.6273 61.7904 48.8014 174.5618 -64.0205 -69.1076 56.6528 178.0705 152.0486 34.159 -88.3915 -82.7096 159.4008 36.8503 34.6615 -83.2281 154.2214 -172.1107 66.506 -56.8437 62.0073 -59.376 177.2743 -54.2279 -175.6112 61.0391 -51.5547 -176.2715 61.0554 -179.2314 56.0518 -66.6213 65.248 -59.4688 177.8581 -147.1494 89.108 -32.0278 -22.214 -145.9566 92.9076 93.1061 -30.6365 -151.7724 -30.8173 152.9341 -156.9767 26.7747 87.7547 -88.4939 51.6862 -128.2573 170.7889 -9.1547 -63.7933 116.2631 -65.0742 113.0503 175.0382 -6.8374 49.3932 -132.4823 111.0374 -69.4878 -125.1596 54.3152 -3.6557 175.8191 4.1425 -176.0622 127.9972 -52.2075 -111.8282 67.9671 -157.1307 -37.1315 82.869 75.5349 -164.4658 -44.4653 -39.8124 80.1869 -159.8127 -172.0225 7.9149 4.3387 -175.7238 172.845 -11.8376 -3.5263 171.7911 178.7231 1.6231 0.693 -176.4071 11.6639 -174.7 -168.1291 5.507 176.8271 -3.1724 -3.3698 176.6307 153.6844 -29.009 -25.7801 151.5265 167.2195 -6.191 -8.2188 178.3707 144.6 -36.9575 -32.5561 145.8863 175.805 -3.7349 -10.8146 169.6455 -0.7006 179.299 179.2989 -0.7015 -179.8232 0.1771 -0.2853 179.715 2.5457 -177.4545 -177.4539 2.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.70115 1.82598 2.73372 1.83491 2.50236 1.94237 2.36496 2.38564 2.33964 2.56394 1.83042 2.34135 2.90290 2.83614 2.83763 1.95789 2.58635 1.92270 1.90986 2.93617 2.88639 2.89036 2.07004 2.90229 2.94009 2.86829 2.08102 2.07294 2.86642 2.96543 2.92139 2.05907 2.89374 2.89747 2.08119 2.59574 2.74869 2.70676 2.68855 2.63502 2.72377 2.79213 2.82682 2.67954 2.06647 2.06051 2.06681 2.64077 2.04446 2.05941 2.05844 2.05438 2.05857 2.05547 2.05800 2.64672 2.62149 2.05190 2.05359 1.89654 1.86329 1.81640 1.89751 1.95274 1.97168 1.83934 1.92430 1.86347 1.90676 2.03325 2.01218 2.08379 1.93717 1.91396 1.86292 1.92250 1.89131 1.93523 2.00322 1.95717 1.84505 1.87234 1.87862 1.90441 1.89907 1.89213 1.92636 1.93901 1.90245 1.90497 1.86605 1.88752 1.85088 1.91229 1.98710 1.95437 1.95387 1.92450 1.84137 1.93039 1.93344 1.87691 1.87699 2.01273 1.84911 1.98169 1.86709 1.86646 2.15794 2.06860 2.05658 1.98951 2.14352 2.14942 1.99982 2.19340 2.08777 2.07533 2.12452 2.08324 2.01980 2.21966 2.04371 2.10672 2.12104 2.05541 2.11595 2.11247 2.05467 2.07388 2.08212 2.12717 1.92747 1.93276 1.95685 1.86801 1.89351 1.88228 2.10440 2.10350 2.07526 1.89648 1.89110 1.91292 1.92460 1.92742 1.91088 1.89869 1.90758 1.88455 1.92227 1.92778 1.92232 2.08621 2.10067 2.09607 2.10699 2.14337 2.03282 2.10802 2.08991 2.08525 2.09247 2.08505 2.10566 -1.73004 2.44235 0.35675 -3.08952 -1.03165 1.06746 -3.12036 -0.01885 -3.06994 0.04792 1.25578 -2.87038 -0.84867 -2.84347 -0.68644 1.33527 -0.76285 1.39417 -2.86730 1.10835 -3.08354 -0.99928 -1.10155 0.98975 3.07400 3.11223 -1.07966 1.00459 -1.02460 1.07489 -3.11719 1.17466 -3.00904 -0.91793 -3.06581 -0.96632 1.12479 -2.81526 0.32205 -0.24340 2.89392 3.10399 -1.09743 1.00238 0.97586 3.05762 -1.12576 -1.12163 0.96013 3.05993 2.94201 0.90042 -1.30317 -1.21803 3.02357 0.81997 0.90178 -1.13980 2.93979 -3.02174 1.10774 -0.97169 1.12456 -1.02914 -3.10858 -0.96887 -3.12258 1.08117 -1.36618 2.83110 0.73279 2.77470 0.68879 -1.40952 0.70131 -1.38460 2.80028 3.02386 0.79319 -1.26738 -1.07201 2.98051 0.91993 0.97536 -1.25531 2.96729 -0.16818 2.98568 -2.38289 0.77097 1.86987 -1.25945 0.69435 -2.40701 2.72238 -0.37898 -1.33871 1.84311 -1.38841 1.68605 2.84797 -0.36076 0.66666 -2.54207 1.75728 -1.37846 -2.35531 0.79213 -0.24201 2.90543 0.73151 -2.42482 2.98003 -0.17631 -1.24837 1.87848 -3.08173 -1.01567 1.08757 1.02428 3.09034 -1.08960 -1.03088 1.03519 3.13843 -3.08983 0.00803 0.03958 3.13743 3.10298 -0.04395 -0.02706 3.10919 -3.11462 0.04272 0.10214 -3.02371 0.00177 3.13730 -3.12543 0.01009 -3.13534 0.01319 -0.00856 3.13998 2.82469 -0.33215 -0.32353 2.80283 2.75831 -0.37706 -0.37791 2.76991 2.81173 -0.32548 -0.31465 2.83132 3.11381 -0.00411 -0.03404 3.13123 0.00087 -3.13561 3.13563 -0.00085 -3.12127 0.01857 -0.00355 3.13629 0.00526 -3.13456 -3.14143 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.162829e-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 1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 14 14 15 15 16 16 16 17 17 19 20 20 21 22 23 24 25 25 25 26 26 27 27 27 28 28 28 29 31 31 32 13 33 14 34 18 35 19 22 21 29 36 30 15 27 28 37 30 38 39 13 14 15 40 13 16 17 41 42 18 19 21 43 20 25 44 18 22 23 24 26 23 24 30 29 45 46 47 31 48 49 50 51 52 53 54 32 32 55 56 1.4294 0.9663 1.4466 0.971 1.3242 1.0279 1.2515 1.2624 1.2381 1.3568 0.9686 1.239 1.5362 1.5008 1.5016 1.0361 1.3686 1.0174 1.0107 1.5538 1.5274 1.5295 1.0954 1.5358 1.5558 1.5178 1.1012 1.097 1.5168 1.5692 1.5459 1.0896 1.5313 1.5333 1.1013 1.3736 1.4545 1.4324 1.4227 1.3944 1.4414 1.4775 1.4959 1.418 1.0935 1.0904 1.0937 1.3974 1.0819 1.0898 1.0893 1.0871 1.0893 1.0877 1.089 1.4006 1.3872 1.0858 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 18 29 15 15 15 27 27 28 30 30 38 13 13 13 14 14 15 13 13 13 16 16 17 1 1 1 11 11 12 2 2 2 11 11 18 9 9 9 11 11 21 12 12 12 20 20 25 12 12 18 3 3 14 4 4 14 16 16 24 6 6 15 5 5 17 19 19 21 20 20 22 16 16 16 45 45 46 20 20 31 9 9 9 49 49 50 9 9 9 52 52 53 7 7 24 8 8 10 26 26 32 29 29 31 1 2 3 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 27 28 37 28 37 37 38 39 39 14 15 40 15 40 40 16 17 41 17 41 41 11 12 42 12 42 42 11 18 19 18 19 19 11 21 43 21 43 43 20 25 44 25 44 44 18 22 22 14 17 17 14 23 23 24 26 26 15 23 23 17 24 24 21 30 30 22 29 29 45 46 47 46 47 47 31 48 48 49 50 51 50 51 51 52 53 54 53 54 54 24 32 32 10 23 23 32 55 55 31 56 56 108.664 106.7589 104.0722 108.7193 111.884 112.969 105.3865 110.2543 106.7691 109.2494 116.4964 115.2894 119.3922 110.9916 109.6619 106.7373 110.1513 108.3641 110.8805 114.7761 112.1374 105.7138 107.2771 107.6372 109.1144 108.8086 108.4108 110.3722 111.0969 109.0022 109.147 106.9168 108.147 106.0477 109.5659 113.8521 111.9772 111.9483 110.2658 105.5025 110.6034 110.778 107.5392 107.5435 115.3209 105.9461 113.5426 106.9764 106.9403 123.6411 118.5222 117.8332 113.9908 122.8145 123.1525 114.5814 125.6724 119.6205 118.9076 121.726 119.3611 115.7261 127.1771 117.0958 120.706 121.5269 117.7664 121.2349 121.0353 117.7239 118.8244 119.297 121.8777 110.4358 110.739 112.1195 107.0291 108.4903 107.8465 120.5731 120.5219 118.9038 108.6603 108.3519 109.602 110.2715 110.4332 109.4852 108.7871 109.2961 107.9768 110.138 110.4534 110.1409 119.531 120.3593 120.0957 120.7215 122.806 116.4721 120.7805 119.7428 119.476 119.8898 119.4644 120.6457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 34 35 35 36 36 27 27 27 28 28 28 37 37 37 15 15 15 28 28 28 37 37 37 15 15 15 27 27 27 37 37 37 38 38 39 39 14 14 14 15 15 15 40 40 40 13 13 13 15 15 15 40 40 40 13 13 13 14 14 14 40 40 40 16 16 16 17 17 17 41 41 41 13 13 13 17 17 17 41 41 41 13 13 16 16 41 41 2 2 11 11 19 19 2 2 11 11 18 18 9 9 11 11 43 43 12 12 25 25 44 44 12 12 12 20 20 20 44 44 44 12 12 22 22 12 12 18 18 4 4 14 14 16 16 26 26 16 16 24 24 6 6 15 15 5 5 17 17 19 19 21 21 20 20 22 22 20 20 48 48 7 7 24 24 26 26 55 1 1 1 2 2 2 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 31 31 31 13 13 13 14 14 14 18 18 29 29 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 30 30 30 30 29 29 29 29 31 31 31 31 32 32 32 32 32 32 32 11 12 42 11 18 19 14 17 24 32 11 21 43 11 21 43 11 21 43 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 8 23 8 23 1 12 42 1 12 42 1 12 42 2 18 19 2 18 19 2 18 19 9 21 43 9 21 43 9 21 43 1 11 42 1 11 42 1 11 42 20 25 44 20 25 44 20 25 44 18 22 18 22 18 22 3 17 3 17 3 17 4 23 4 23 4 23 6 23 6 23 6 23 24 26 24 26 24 26 45 46 47 45 46 47 45 46 47 3 14 3 14 5 24 5 24 21 30 21 30 22 29 22 29 31 48 31 48 19 30 19 30 20 29 20 29 8 10 8 10 7 32 7 32 32 55 32 55 31 56 31 56 29 56 29 -99.1245 139.9357 20.4398 -177.0163 -59.1089 61.161 -178.7836 -1.0799 -175.8948 2.7453 71.9508 -164.4608 -48.6253 -162.9187 -39.3303 76.5052 -43.7083 79.8801 -164.2844 63.5035 -176.674 -57.255 -63.1143 56.7082 176.1272 178.3172 -61.8603 57.5587 -58.7055 61.5864 -178.6019 67.303 -172.4051 -52.5934 -175.6578 -55.3659 64.4458 -161.3023 18.4525 -13.9458 165.809 177.8458 -62.8781 57.432 55.9126 175.1887 -64.5012 -64.2649 55.0112 175.3213 168.5646 51.5904 -74.6662 -69.7881 173.2378 46.9811 51.6683 -65.3059 168.4374 -173.1328 63.4689 -55.674 64.4329 -58.9655 -178.1084 -55.5124 -178.9108 61.9464 -78.2763 162.2099 41.9856 158.9785 39.4646 -80.7597 40.1821 -79.3318 160.444 173.2545 45.4466 -72.6158 -61.4214 170.7707 52.7082 55.8838 -71.9241 170.0134 -9.6358 171.067 -136.5297 44.1731 107.1359 -72.1613 39.783 -137.9118 155.9806 -21.7143 -76.7027 105.6024 -79.5502 96.6032 163.1765 -20.6701 38.1966 -145.65 100.6846 -78.9799 -134.9498 45.3857 -13.8665 166.469 41.9126 -138.9321 170.7428 -10.1019 -71.5263 107.6291 -176.5703 -58.1936 62.3131 58.6871 177.0638 -62.4295 -59.0648 59.3119 179.8186 -177.0339 0.4601 2.2678 179.7618 177.7876 -2.5178 -1.5507 178.1438 -178.4542 2.4479 5.8526 -173.2453 0.1016 179.7542 -179.074 0.5785 -179.642 0.756 -0.4904 179.9076 161.8427 -19.0305 -18.5367 160.5901 158.0392 -21.6039 -21.6526 158.7042 161.1 -18.6493 -18.0286 162.2221 178.4082 -0.2355 -1.9503 179.406 0.05 -179.6571 179.6585 -0.0487 -178.8356 1.064 -0.2033 179.6964 0.3013 -179.5972 -179.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;9;10;1;2;3;4;5;6;7;8;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56nO0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2299,2.8071,1.5404;.6854,.393,-2.5196;-.8058,-1.6485,-1.692;1.9309,-1.7174,-.832;-2.8442,-2.2735,-.4758;3.4867,2.4496,.8613;-5.3879,-2.2647,.3441;5.3167,.3793,.3518;2.0025,2.7078,-2.0521;4.3193,-1.6569,.3576;.3424,1.5955,-.4829;-1.4342,.7628,1.1421;-.0878,1.4889,1.0063;.5607,.211,-1.0899;1.6224,2.4259,-.5907;-1.7432,.2235,2.5685;-1.5524,-.4072,.1825;-.6562,-.6559,-.8283;1.8881,-.4841,-.6237;-3.1781,-.3111,2.559;2.7896,1.7236,.1403;-2.6828,-1.3114,.3256;2.9546,.3107,-.0922;-3.6229,-1.0672,1.4389;-1.4618,1.2022,3.7147;-4.0498,-.0904,3.6247;1.0758,3.7016,-2.6895;3.4286,3.1502,-2.2118;-4.9484,-1.5707,1.4239;4.2857,-.2954,.2218;-5.3523,-.5959,3.5939;-5.8045,-1.3272,2.5053;.5703,3.0284,2.0348;.776,-.4924,-2.9077;-1.6709,-2.1143,-1.39;-6.3247,-2.4761,.4706;1.8658,1.8096,-2.5499;3.5367,-2.1721,-.0391;5.2418,-2.0694,.3454;-.4831,2.0797,-1.0159;-2.2031,1.5113,.8946;.6784,.9329,1.5605;1.4882,3.4045,-.1307;-1.0784,-.6422,2.7152;-1.648,.7234,4.68;-.4168,1.5135,3.709;-2.0799,2.1021,3.649;-3.7307,.4806,4.4864;1.1731,4.6534,-2.1678;1.3597,3.8135,-3.7351;.0532,3.338,-2.6282;3.5838,4.0533,-1.6226;4.091,2.3595,-1.8667;3.6022,3.3504,-3.2681;-6.0216,-.4112,4.4287;-6.8198,-1.7137,2.4808; Gaussian 16 GINC-MILES GMALLOCI 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 0 420.2439999999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;9;10;1;2;3;4;5;6;7;8;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56nO0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2299,2.8071,1.5404;.6854,.393,-2.5196;-.8058,-1.6485,-1.692;1.9309,-1.7174,-.832;-2.8442,-2.2735,-.4758;3.4867,2.4496,.8613;-5.3879,-2.2647,.3441;5.3167,.3793,.3518;2.0025,2.7078,-2.0521;4.3193,-1.6569,.3576;.3424,1.5955,-.4829;-1.4342,.7628,1.1421;-.0878,1.4889,1.0063;.5607,.211,-1.0899;1.6224,2.4259,-.5907;-1.7432,.2235,2.5685;-1.5524,-.4072,.1825;-.6562,-.6559,-.8283;1.8881,-.4841,-.6237;-3.1781,-.3111,2.559;2.7896,1.7236,.1403;-2.6828,-1.3114,.3256;2.9546,.3107,-.0922;-3.6229,-1.0672,1.4389;-1.4618,1.2022,3.7147;-4.0498,-.0904,3.6247;1.0758,3.7016,-2.6895;3.4286,3.1502,-2.2118;-4.9484,-1.5707,1.4239;4.2857,-.2954,.2218;-5.3523,-.5959,3.5939;-5.8045,-1.3272,2.5053;.5703,3.0284,2.0348;.776,-.4924,-2.9077;-1.6709,-2.1143,-1.39;-6.3247,-2.4761,.4706;1.8658,1.8096,-2.5499;3.5367,-2.1721,-.0391;5.2418,-2.0694,.3454;-.4831,2.0797,-1.0159;-2.2031,1.5113,.8946;.6784,.9329,1.5605;1.4882,3.4045,-.1307;-1.0784,-.6422,2.7152;-1.648,.7234,4.68;-.4168,1.5135,3.709;-2.0799,2.1021,3.649;-3.7307,.4806,4.4864;1.1731,4.6534,-2.1678;1.3597,3.8135,-3.7351;.0532,3.338,-2.6282;3.5838,4.0533,-1.6226;4.091,2.3595,-1.8667;3.6022,3.3504,-3.2681;-6.0216,-.4112,4.4287;-6.8198,-1.7137,2.4808; NEW-compound opt 6-31G** 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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 14 14 15 15 16 16 16 17 17 19 20 20 21 22 23 24 25 25 25 26 26 27 27 27 28 28 28 29 31 31 32 13 33 14 34 18 35 19 22 21 29 36 30 15 27 28 37 30 38 39 13 14 15 40 13 16 17 41 42 18 19 21 43 20 25 44 18 22 23 24 26 23 24 30 29 45 46 47 31 48 49 50 51 52 53 54 32 32 55 56 1.4294 0.9663 1.4466 0.971 1.3242 1.0279 1.2515 1.2624 1.2381 1.3568 0.9686 1.239 1.5362 1.5008 1.5016 1.0361 1.3686 1.0174 1.0107 1.5538 1.5274 1.5295 1.0954 1.5358 1.5558 1.5178 1.1012 1.097 1.5168 1.5692 1.5459 1.0896 1.5313 1.5333 1.1013 1.3736 1.4545 1.4324 1.4227 1.3944 1.4414 1.4775 1.4959 1.418 1.0935 1.0904 1.0937 1.3974 1.0819 1.0898 1.0893 1.0871 1.0893 1.0877 1.089 1.4006 1.3872 1.0858 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 18 29 15 15 15 27 27 28 30 30 38 13 13 13 14 14 15 13 13 13 16 16 17 1 1 1 11 11 12 2 2 2 11 11 18 9 9 9 11 11 21 12 12 12 20 20 25 12 12 18 3 3 14 4 4 14 16 16 24 6 6 15 5 5 17 19 19 21 20 20 22 16 16 16 45 45 46 20 20 31 9 9 9 49 49 50 9 9 9 52 52 53 7 7 24 8 8 10 26 26 32 29 29 31 1 2 3 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 27 28 37 28 37 37 38 39 39 14 15 40 15 40 40 16 17 41 17 41 41 11 12 42 12 42 42 11 18 19 18 19 19 11 21 43 21 43 43 20 25 44 25 44 44 18 22 22 14 17 17 14 23 23 24 26 26 15 23 23 17 24 24 21 30 30 22 29 29 45 46 47 46 47 47 31 48 48 49 50 51 50 51 51 52 53 54 53 54 54 24 32 32 10 23 23 32 55 55 31 56 56 108.664 106.7589 104.0722 108.7193 111.884 112.969 105.3865 110.2543 106.7691 109.2494 116.4964 115.2894 119.3922 110.9916 109.6619 106.7373 110.1513 108.3641 110.8805 114.7761 112.1374 105.7138 107.2771 107.6372 109.1144 108.8086 108.4108 110.3722 111.0969 109.0022 109.147 106.9168 108.147 106.0477 109.5659 113.8521 111.9772 111.9483 110.2658 105.5025 110.6034 110.778 107.5392 107.5435 115.3209 105.9461 113.5426 106.9764 106.9403 123.6411 118.5222 117.8332 113.9908 122.8145 123.1525 114.5814 125.6724 119.6205 118.9076 121.726 119.3611 115.7261 127.1771 117.0958 120.706 121.5269 117.7664 121.2349 121.0353 117.7239 118.8244 119.297 121.8777 110.4358 110.739 112.1195 107.0291 108.4903 107.8465 120.5731 120.5219 118.9038 108.6603 108.3519 109.602 110.2715 110.4332 109.4852 108.7871 109.2961 107.9768 110.138 110.4534 110.1409 119.531 120.3593 120.0957 120.7215 122.806 116.4721 120.7805 119.7428 119.476 119.8898 119.4644 120.6457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 34 34 34 35 35 36 36 27 27 27 28 28 28 37 37 37 15 15 15 28 28 28 37 37 37 15 15 15 27 27 27 37 37 37 38 38 39 39 14 14 14 15 15 15 40 40 40 13 13 13 15 15 15 40 40 40 13 13 13 14 14 14 40 40 40 16 16 16 17 17 17 41 41 41 13 13 13 17 17 17 41 41 41 13 13 16 16 41 41 2 2 11 11 19 19 2 2 11 11 18 18 9 9 11 11 43 43 12 12 25 25 44 44 12 12 12 20 20 20 44 44 44 12 12 22 22 12 12 18 18 4 4 14 14 16 16 26 26 16 16 24 24 6 6 15 15 5 5 17 17 19 19 21 21 20 20 22 22 20 20 48 48 7 7 24 24 26 26 55 55 1 1 1 2 2 2 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 31 31 31 31 13 13 13 14 14 14 18 18 29 29 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 30 30 30 30 29 29 29 29 31 31 31 31 32 32 32 32 32 32 32 32 11 12 42 11 18 19 14 17 24 32 11 21 43 11 21 43 11 21 43 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 8 23 8 23 1 12 42 1 12 42 1 12 42 2 18 19 2 18 19 2 18 19 9 21 43 9 21 43 9 21 43 1 11 42 1 11 42 1 11 42 20 25 44 20 25 44 20 25 44 18 22 18 22 18 22 3 17 3 17 3 17 4 23 4 23 4 23 6 23 6 23 6 23 24 26 24 26 24 26 45 46 47 45 46 47 45 46 47 3 14 3 14 5 24 5 24 21 30 21 30 22 29 22 29 31 48 31 48 19 30 19 30 20 29 20 29 8 10 8 10 7 32 7 32 32 55 32 55 31 56 31 56 29 56 29 56 -99.1245 139.9357 20.4398 -177.0163 -59.1089 61.161 -178.7836 -1.0799 -175.8948 2.7453 71.9508 -164.4608 -48.6253 -162.9187 -39.3303 76.5052 -43.7083 79.8801 -164.2844 63.5035 -176.674 -57.255 -63.1143 56.7082 176.1272 178.3172 -61.8603 57.5587 -58.7055 61.5864 -178.6019 67.303 -172.4051 -52.5934 -175.6578 -55.3659 64.4458 -161.3023 18.4525 -13.9458 165.809 177.8458 -62.8781 57.432 55.9126 175.1887 -64.5012 -64.2649 55.0112 175.3213 168.5646 51.5904 -74.6662 -69.7881 173.2378 46.9811 51.6683 -65.3059 168.4374 -173.1328 63.4689 -55.674 64.4329 -58.9655 -178.1084 -55.5124 -178.9108 61.9464 -78.2763 162.2099 41.9856 158.9785 39.4646 -80.7597 40.1821 -79.3318 160.444 173.2545 45.4466 -72.6158 -61.4214 170.7707 52.7082 55.8838 -71.9241 170.0134 -9.6358 171.067 -136.5297 44.1731 107.1359 -72.1613 39.783 -137.9118 155.9806 -21.7143 -76.7027 105.6024 -79.5502 96.6032 163.1765 -20.6701 38.1966 -145.65 100.6846 -78.9799 -134.9498 45.3857 -13.8665 166.469 41.9126 -138.9321 170.7428 -10.1019 -71.5263 107.6291 -176.5703 -58.1936 62.3131 58.6871 177.0638 -62.4295 -59.0648 59.3119 179.8186 -177.0339 0.4601 2.2678 179.7618 177.7876 -2.5178 -1.5507 178.1438 -178.4542 2.4479 5.8526 -173.2453 0.1016 179.7542 -179.074 0.5785 -179.642 0.756 -0.4904 179.9076 161.8427 -19.0305 -18.5367 160.5901 158.0392 -21.6039 -21.6526 158.7042 161.1 -18.6493 -18.0286 162.2221 178.4082 -0.2355 -1.9503 179.406 0.05 -179.6571 179.6585 -0.0487 -178.8356 1.064 -0.2033 179.6964 0.3013 -179.5972 -179.9908 0.1108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00076 0.00146 0.00241 0.00270 0.00352 0.00421 0.00493 0.00535 0.00575 0.00609 0.00683 0.00792 0.00950 0.01103 0.01158 0.01255 0.01277 0.01401 0.01524 0.01704 0.01849 0.02032 0.02063 0.02133 0.02323 0.02479 0.02745 0.02832 0.02899 0.03158 0.03263 0.03384 0.03591 0.03602 0.03892 0.04104 0.04225 0.04300 0.04347 0.04472 0.04519 0.04606 0.04679 0.04702 0.04763 0.04809 0.04844 0.04882 0.05016 0.05222 0.05388 0.05493 0.05739 0.05885 0.06400 0.06494 0.06842 0.07201 0.09618 0.09724 0.10411 0.10964 0.11306 0.11899 0.12097 0.12341 0.12478 0.12630 0.12742 0.13358 0.13531 0.13637 0.14214 0.14545 0.14764 0.15948 0.16130 0.16312 0.16558 0.16780 0.16949 0.17334 0.17566 0.17626 0.17894 0.18044 0.18138 0.18773 0.18838 0.18981 0.19362 0.19468 0.19581 0.20085 0.20466 0.20785 0.20967 0.20994 0.21902 0.22247 0.23033 0.23237 0.23781 0.24849 0.25212 0.26578 0.26655 0.27641 0.28280 0.28502 0.30065 0.30208 0.30418 0.30750 0.31039 0.31270 0.31777 0.32072 0.32287 0.32426 0.32708 0.32832 0.33489 0.34070 0.34349 0.34455 0.35004 0.35204 0.35343 0.35446 0.35567 0.35581 0.35900 0.36055 0.36153 0.36184 0.36985 0.37276 0.37574 0.38290 0.38603 0.39802 0.41421 0.41783 0.43610 0.44395 0.46048 0.47258 0.47330 0.47655 0.48503 0.51195 0.51220 0.51911 0.52520 0.63368 0.68161 0.68302 0.75275 0.76945 0.79133 0.97072 Angle between quadratic step and forces= 74.21 degrees. 1 2 0.00001169 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 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 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 2.70115 1.82598 2.73372 1.83491 2.50236 1.94237 2.36496 2.38564 2.33964 2.56394 1.83042 2.34135 2.90290 2.83614 2.83763 1.95789 2.58635 1.92270 1.90986 2.93617 2.88639 2.89036 2.07004 2.90229 2.94009 2.86829 2.08102 2.07294 2.86642 2.96543 2.92139 2.05907 2.89374 2.89747 2.08119 2.59574 2.74869 2.70676 2.68855 2.63502 2.72377 2.79213 2.82682 2.67954 2.06647 2.06051 2.06681 2.64077 2.04446 2.05941 2.05844 2.05438 2.05857 2.05547 2.05800 2.64672 2.62149 2.05190 2.05359 1.89654 1.86329 1.81640 1.89751 1.95274 1.97168 1.83934 1.92430 1.86347 1.90676 2.03325 2.01218 2.08379 1.93717 1.91396 1.86292 1.92250 1.89131 1.93523 2.00322 1.95717 1.84505 1.87234 1.87862 1.90441 1.89907 1.89213 1.92636 1.93901 1.90245 1.90498 1.86605 1.88752 1.85088 1.91229 1.98709 1.95437 1.95387 1.92450 1.84137 1.93039 1.93344 1.87691 1.87699 2.01273 1.84911 1.98169 1.86709 1.86646 2.15794 2.06860 2.05658 1.98951 2.14352 2.14942 1.99982 2.19340 2.08777 2.07533 2.12452 2.08324 2.01980 2.21966 2.04371 2.10672 2.12104 2.05541 2.11595 2.11246 2.05467 2.07388 2.08212 2.12717 1.92747 1.93276 1.95685 1.86801 1.89351 1.88228 2.10440 2.10350 2.07526 1.89648 1.89110 1.91292 1.92460 1.92742 1.91088 1.89869 1.90758 1.88455 1.92227 1.92778 1.92232 2.08621 2.10067 2.09607 2.10699 2.14337 2.03282 2.10802 2.08991 2.08525 2.09247 2.08505 2.10566 -1.73005 2.44234 0.35674 -3.08952 -1.03164 1.06746 -3.12036 -0.01885 -3.06994 0.04791 1.25578 -2.87038 -0.84867 -2.84347 -0.68644 1.33527 -0.76285 1.39417 -2.86730 1.10835 -3.08354 -0.99929 -1.10155 0.98974 3.07400 3.11222 -1.07967 1.00459 -1.02460 1.07489 -3.11719 1.17466 -3.00904 -0.91793 -3.06581 -0.96632 1.12479 -2.81526 0.32206 -0.24340 2.89391 3.10400 -1.09743 1.00238 0.97586 3.05762 -1.12576 -1.12163 0.96013 3.05993 2.94201 0.90042 -1.30317 -1.21803 3.02357 0.81997 0.90178 -1.13980 2.93979 -3.02174 1.10774 -0.97169 1.12457 -1.02914 -3.10858 -0.96887 -3.12258 1.08117 -1.36618 2.83110 0.73279 2.77470 0.68879 -1.40952 0.70131 -1.38460 2.80028 3.02386 0.79319 -1.26739 -1.07201 2.98051 0.91993 0.97536 -1.25531 2.96729 -0.16818 2.98568 -2.38289 0.77097 1.86987 -1.25945 0.69434 -2.40702 2.72237 -0.37899 -1.33872 1.84311 -1.38841 1.68604 2.84797 -0.36076 0.66666 -2.54207 1.75728 -1.37846 -2.35532 0.79213 -0.24202 2.90543 0.73151 -2.42482 2.98002 -0.17631 -1.24837 1.87848 -3.08173 -1.01567 1.08757 1.02428 3.09035 -1.08960 -1.03087 1.03519 3.13843 -3.08983 0.00803 0.03958 3.13743 3.10298 -0.04394 -0.02707 3.10920 -3.11461 0.04272 0.10215 -3.02370 0.00177 3.13730 -3.12543 0.01010 -3.13534 0.01319 -0.00856 3.13998 2.82469 -0.33215 -0.32353 2.80283 2.75831 -0.37706 -0.37791 2.76991 2.81173 -0.32549 -0.31466 2.83131 3.11381 -0.00411 -0.03404 3.13123 0.00087 -3.13561 3.13563 -0.00085 -3.12127 0.01857 -0.00355 3.13629 0.00526 -3.13456 -3.14143 0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000086 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.906601e-11 6-31G(d,p) (6D, 7F) 56 56 56 1.00e+00 60 F 0.2631652 0.0863814 0.0829646 1 -1564.14264914 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 5.65D-14 1.00D-09 XBig12= 3.57D+02 1.02D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 5.65D-14 1.00D-09 XBig12= 4.87D+01 1.08D+00. 168 vectors produced by pass 2 Test12= 5.65D-14 1.00D-09 XBig12= 4.35D-01 7.85D-02. 168 vectors produced by pass 3 Test12= 5.65D-14 1.00D-09 XBig12= 1.50D-03 2.93D-03. 168 vectors produced by pass 4 Test12= 5.65D-14 1.00D-09 XBig12= 3.20D-06 1.15D-04. 132 vectors produced by pass 5 Test12= 5.65D-14 1.00D-09 XBig12= 3.86D-09 5.09D-06. 24 vectors produced by pass 6 Test12= 5.65D-14 1.00D-09 XBig12= 3.68D-12 1.27D-07. 3 vectors produced by pass 7 Test12= 5.65D-14 1.00D-09 XBig12= 3.45D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 999 with 171 vectors. Isotropic polarizability for W= 0.000000 368.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.62378 2.63927 2.64132 2.66023 2.66150 2.67171 2.67544 2.67683 2.68930 2.69898 2.70260 2.70423 2.71934 2.72542 2.73158 2.73716 2.74282 2.74621 2.75115 2.75672 2.76742 2.77846 2.78143 2.78358 2.80200 2.81264 2.82173 2.82418 2.84836 2.85839 2.86127 2.86146 2.87330 2.88337 2.89570 2.90405 2.90759 2.92486 2.92722 2.93862 2.95088 2.95442 2.96954 2.98441 2.99295 3.00025 3.01174 3.01698 3.02824 3.03960 3.05195 3.06457 3.09042 3.11155 3.11519 3.14976 3.17083 3.18911 3.19869 3.20395 3.22112 3.23370 3.26117 3.26825 3.28001 3.29579 3.35124 3.36876 3.39108 3.39591 3.40568 3.41066 3.43066 3.43648 3.44521 3.45832 3.47180 3.47982 3.50098 3.50477 3.52251 3.54137 3.54719 3.57389 3.58840 3.80252 3.99128 4.01730 4.05449 4.08690 4.09562 4.13210 4.14179 4.16485 4.18249 4.24404 4.25102 4.28089 4.31246 4.32170 4.38196 4.39617 4.44702 4.47909 4.49389 4.50646 4.51215 4.54323 4.63452 4.64780 4.67554 4.71943 4.75105 4.80711 4.84292 4.90794 4.95340 5.04740 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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.569697 -0.575715 -0.575049 -0.603566 -0.605461 -0.566557 -0.551431 -0.596140 -0.451916 -0.632262 -0.142257 -0.103919 0.152450 0.142644 -0.012196 -0.128667 0.003412 0.332869 0.394068 0.083003 0.337145 0.363336 -0.106525 0.022397 -0.317976 -0.158653 -0.201015 -0.192684 0.295657 0.521359 -0.095853 -0.140255 0.337890 0.349161 0.377516 0.345168 0.360039 0.287703 0.263757 0.134237 0.117698 0.118909 0.147724 0.121522 0.111516 0.107017 0.115297 0.102787 0.179640 0.175115 0.173725 0.176404 0.177000 0.168664 0.116380 0.114587 -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 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.231806 -0.226555 -0.197533 -0.603566 -0.605461 -0.566557 -0.206263 -0.596140 -0.091878 -0.080802 -0.008021 0.013779 0.271359 0.142644 0.135528 -0.007145 0.003412 0.332869 0.394068 0.083003 0.337145 0.363336 -0.106525 0.022397 0.015853 -0.055866 0.327465 0.329384 0.295657 0.521359 0.020527 -0.025669 0.00000 438.623 56.118 328.870 -52.490 40.809 337.517 468.709 68.401 410.991 -35.825 80.403 405.108 0.0004 0.0006 0.0010 0.1310 5.7961 9.5599 26.1556 33.7348 38.1839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1419 33.6597 38.1649 42.9535 55.0774 68.3137 77.9008 82.9531 101.9883 112.7963 141.3250 156.7120 186.0341 193.3187 198.6054 200.8029 209.1030 223.5387 235.7831 248.5565 263.7190 272.3442 276.8802 287.3943 299.1899 311.9208 315.5690 337.4981 350.1086 356.7762 364.7980 389.9428 393.9097 403.1183 413.9826 421.4936 423.9415 434.0620 441.7157 447.2787 454.4776 461.7676 487.5151 499.6120 502.6714 510.7077 535.0411 541.9940 565.0906 583.5344 591.6331 614.8538 651.5802 664.9833 666.9909 681.7770 711.2296 722.2908 738.1683 755.9512 767.7580 780.9681 790.0429 807.6239 812.9613 836.0477 856.3706 882.4332 887.5231 896.5402 929.9391 960.1397 978.9878 986.6342 988.9347 996.8482 1004.5253 1013.9797 1040.9728 1048.2897 1066.5761 1072.7698 1080.2074 1092.3530 1115.0899 1125.8427 1134.4289 1144.8649 1149.0238 1154.5198 1178.9830 1190.7065 1202.0017 1204.4047 1218.7006 1230.2782 1252.2612 1254.7755 1262.2026 1280.2914 1291.3171 1310.4722 1313.2395 1318.4786 1331.8690 1342.4374 1350.2858 1358.3016 1363.8814 1376.1608 1376.8383 1384.8517 1387.7036 1390.4817 1410.2925 1425.7858 1431.9390 1445.5416 1452.9984 1461.2344 1477.3144 1485.0630 1492.4906 1493.7623 1496.3434 1508.0920 1508.9427 1513.5152 1521.3149 1524.3470 1568.3052 1623.9476 1631.9383 1643.3963 1649.9666 1668.3019 1675.4549 1729.2710 2664.4349 2990.4193 3003.6545 3048.9803 3060.5250 3069.3259 3099.1443 3101.5461 3126.9674 3141.5170 3151.2629 3182.9691 3192.6044 3196.8775 3202.0131 3208.6528 3212.7619 3239.2708 3249.0202 3460.0204 3661.7839 3765.7635 3790.0969 3823.0978 5.9346 6.2281 4.0827 5.9962 3.4791 5.2180 5.3640 6.5926 6.6644 5.4026 5.3346 4.8987 4.8623 4.0648 1.6277 2.6268 3.5437 3.0942 1.4370 1.9904 3.7582 5.5545 2.9146 2.8603 3.6468 2.3949 3.6051 3.4149 3.4505 2.9951 3.8117 3.4222 2.5098 2.3987 5.0376 3.9432 3.3611 1.8421 3.0214 3.5713 3.8555 4.4890 4.7353 4.2086 1.3908 4.2684 4.6297 5.6162 4.3091 4.9102 5.3749 5.3958 4.6066 2.6501 1.6277 3.2940 4.0217 5.0123 5.4969 5.8978 4.2172 5.4080 1.6913 8.9442 5.0094 7.0342 6.7619 1.9657 2.4212 1.9290 3.8683 3.5278 3.3385 1.2941 1.1379 5.0036 3.5496 3.0093 2.6122 2.2854 1.4014 2.1454 3.1158 2.6941 3.0234 2.5428 2.3324 2.4398 2.3433 1.9608 1.6702 2.0260 1.2136 1.4733 1.5569 1.3072 1.4903 1.6502 2.7536 2.1420 1.8541 2.3628 2.5946 3.2933 1.4226 1.8474 2.0863 2.2066 1.8986 1.5059 2.3115 2.2264 4.1949 1.6448 1.9041 1.2454 2.0245 2.0893 1.1515 1.2494 1.1431 1.0461 1.1050 1.1136 2.2570 1.0661 1.0784 2.3641 1.0963 1.0596 2.2063 4.9017 2.4705 5.0869 2.4745 7.6559 10.6189 9.8038 1.0823 1.0806 1.0840 1.0844 1.0381 1.0846 1.0312 1.0325 1.1027 1.0869 1.0996 1.0887 1.1087 1.1089 1.0939 1.1083 1.1062 1.0916 1.0807 1.0552 1.0952 1.0658 1.0660 1.0674 0.0024 0.0042 0.0035 0.0065 0.0062 0.0143 0.0192 0.0267 0.0408 0.0405 0.0628 0.0709 0.0991 0.0895 0.0378 0.0624 0.0913 0.0911 0.0471 0.0725 0.1540 0.2427 0.1316 0.1392 0.1923 0.1373 0.2115 0.2292 0.2492 0.2246 0.2989 0.3066 0.2294 0.2297 0.5087 0.4127 0.3559 0.2045 0.3473 0.4209 0.4692 0.5640 0.6631 0.6190 0.2071 0.6559 0.7809 0.9720 0.8107 0.9851 1.1085 1.2018 1.1523 0.6904 0.4266 0.9021 1.1986 1.5407 1.7647 1.9858 1.4646 1.9434 0.6220 3.4372 1.9506 2.8969 2.9217 0.9018 1.1237 0.9135 1.9710 1.9161 1.8852 0.7422 0.6557 2.9295 2.1103 1.8229 1.6678 1.4797 0.9393 1.4547 2.1421 1.8941 2.2150 1.8990 1.7685 1.8842 1.8228 1.5399 1.3678 1.6924 1.0331 1.2592 1.3624 1.1657 1.3770 1.5308 2.5847 2.0687 1.8216 2.3907 2.6363 3.3731 1.4868 1.9615 2.2412 2.3986 2.0808 1.6803 2.5817 2.5157 4.7596 1.8737 2.2313 1.4916 2.4457 2.5723 1.4323 1.5717 1.4698 1.3594 1.4503 1.4640 2.9774 1.4285 1.4468 3.1907 1.4949 1.4507 3.1973 7.6162 3.8766 8.0945 3.9690 12.5544 17.5629 17.2732 4.5272 5.6937 5.7622 5.9394 5.7291 6.0201 5.8353 5.8518 6.3528 6.3198 6.4336 6.4986 6.6584 6.6774 6.6078 6.7230 6.7276 6.7484 6.7212 7.4432 8.6521 8.9048 9.0222 9.1917 1.5669 12.6652 2.4351 2.7477 2.9960 1.9103 10.4099 2.4576 8.2614 21.3071 2.7769 3.4448 2.9017 6.4087 0.3756 2.0097 18.4854 16.0582 13.9365 75.6725 21.8841 12.2004 10.4246 48.0122 26.7039 1.9292 45.3117 22.6327 5.7329 99.7747 41.0297 31.7740 34.6059 134.0811 12.2736 24.1234 34.9601 53.0695 25.9816 15.1354 18.8771 34.4015 12.3026 41.8003 256.1987 41.2570 9.8623 29.1456 34.5970 6.0999 21.0296 20.8020 11.8011 25.0724 129.0260 21.7435 12.5139 16.6758 17.7951 3.4429 4.4796 4.2721 48.3034 62.6715 9.1939 27.6353 32.3591 0.4110 9.1893 12.1028 83.1315 55.4717 20.5087 0.6873 114.6550 37.6820 96.8373 119.6586 27.7320 117.7504 19.0258 32.5523 9.5023 21.2819 102.9461 42.3174 16.0053 38.9079 28.8207 57.2097 17.6456 40.6515 42.8534 9.7802 161.6461 20.0244 26.8236 35.3169 380.3528 69.7341 60.1978 237.6730 35.3535 142.6668 69.9044 137.3523 183.8178 42.7270 30.5427 153.1704 17.1848 146.6798 431.3079 56.5690 52.0262 16.8700 87.2198 48.0633 7.9255 41.7593 6.7551 10.9246 34.5193 16.6941 123.9275 88.6995 40.5327 107.1487 8.2136 63.5999 1220.6723 165.1042 326.8349 625.4511 360.9980 518.6034 146.6040 826.9611 807.8791 0.7401 53.5302 22.5319 34.3615 49.5986 7.8862 24.8484 41.6153 21.4022 46.7662 14.0831 9.8809 11.8913 24.0459 5.0092 8.1252 13.8845 402.2255 200.4606 102.4915 116.2408 123.0479 71.1473 -0.07 0.09 -0.10 0.01 0.04 -0.04 -0.05 0.08 -0.08 -0.08 0.01 -0.01 -0.02 0.05 -0.05 0.00 -0.01 -0.00 0.04 -0.10 0.08 -0.07 -0.10 0.15 0.06 0.01 -0.02 -0.15 -0.06 0.13 -0.00 0.05 -0.05 -0.02 0.05 -0.05 -0.04 0.08 -0.06 -0.02 0.05 -0.05 0.02 0.02 -0.03 0.02 0.05 -0.04 -0.02 0.05 -0.05 -0.04 0.07 -0.07 -0.05 0.01 -0.01 0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 -0.05 -0.02 0.03 0.03 -0.02 0.01 0.01 0.07 -0.06 0.08 -0.07 0.04 0.13 0.08 -0.02 0.09 -0.08 -0.01 0.06 -0.09 0.07 -0.09 -0.06 0.11 0.11 -0.14 0.10 0.09 -0.15 0.11 -0.10 0.11 -0.06 0.01 0.04 -0.04 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