Gaussian 16 GINC-ART GMALLOCI Geom opt 6-31G** ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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 308.1589999999998 1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;1;2;3;4;5;6;7;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/rA:48nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.899,-1.075,.0951;-.5814,1.4127,-1.1636;-2.3367,1.5502,.4073;1.6897,2.916,-.3616;3.2008,-1.0676,-1.0704;-1.8385,-1.1393,-2.0761;-3.8315,-2.0518,-.5908;1.4745,-2.6573,.5302;4.1811,1.4123,-.0754;.3966,-.6128,-.3092;.3976,.9155,-.2395;1.4735,-1.1943,.6181;1.7681,1.5064,-.5861;2.8631,.9,.3123;2.8634,-.6398,.2528;-1.9225,-.5798,-.7714;-1.9041,.9581,-.8241;-3.2281,-1.0681,-.1645;-3.6702,1.1719,.7566;-3.7132,-.3209,1.0541;2.483,-3.2212,1.4112;5.2098,.9026,.8154;-4.0759,1.9821,1.9795;1.68,3.0896,.5825;3.2094,-2.027,-1.1041;-1.8425,-2.0973,-2.0143;.8622,-3.2037,-.0586;4.3825,1.033,-.9896;4.1555,2.4126,.0619;.5549,-.9653,-1.3284;.1068,1.2433,.7586;1.238,-.949,1.6537;2.0208,1.3548,-1.6355;2.6926,1.2215,1.3397;3.6325,-1.0471,.9091;-2.5946,1.3472,-1.5724;-4.3136,1.3932,-.095;-4.7602,-.5903,1.1932;-2.9914,-.5106,1.8485;2.1913,-3.0581,2.4487;2.5728,-4.2911,1.2229;3.4415,-2.7375,1.2229;4.9025,1.0549,1.85;5.3541,-.1621,.6322;6.1444,1.4328,.6322;-4.345,1.3055,2.7906;-3.2419,2.6105,2.2921;-4.9313,2.6105,1.7316; g16 Output=mol.log NProcShared=8 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Geom 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 10 16 11 17 17 19 13 24 15 25 16 26 18 12 21 27 14 22 28 29 11 12 30 13 31 15 32 14 33 15 34 35 17 18 36 20 20 23 37 38 39 40 41 42 43 44 45 46 47 48 1.4338 1.4295 1.4351 1.4393 1.4332 1.4295 1.4295 0.96 1.431 0.96 1.4221 0.96 1.2302 1.4656 1.453 1.01 1.4662 1.4531 1.01 1.01 1.5299 1.5355 1.09 1.5322 1.09 1.5404 1.09 1.5407 1.09 1.5409 1.09 1.09 1.5389 1.5203 1.09 1.5095 1.5228 1.522 1.09 1.09 1.09 1.09 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 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 10 11 17 13 15 16 12 12 21 14 14 14 22 22 28 1 1 1 11 11 12 2 2 2 10 10 13 8 8 8 10 10 15 4 4 4 11 11 14 9 9 9 13 13 15 5 5 5 12 12 14 1 1 1 6 6 17 2 2 2 3 3 16 7 7 16 3 3 3 20 20 23 18 18 18 19 19 38 8 8 8 40 40 41 9 9 9 43 43 44 19 19 19 46 46 47 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 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 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 16 17 19 24 25 26 21 27 27 22 28 29 28 29 29 11 12 30 12 30 30 10 13 31 13 31 31 10 15 32 15 32 32 11 14 33 14 33 33 13 15 34 15 34 34 12 14 35 14 35 35 6 17 18 17 18 18 3 16 36 16 36 36 16 20 20 20 23 37 23 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.3694 111.4448 112.4699 109.4713 109.471 109.471 110.5793 125.0685 124.3521 110.5914 106.6986 106.6982 106.3792 106.3793 120.0001 108.0459 109.9609 106.8997 110.5081 111.4406 109.8981 108.4397 109.324 107.6645 112.0576 109.9948 109.2551 110.0161 110.1508 106.3658 110.6884 109.6929 109.8338 107.1998 109.6029 107.5217 110.6105 111.8108 109.9897 110.3129 109.8007 106.6655 111.7716 108.8062 109.3409 108.9305 109.5411 106.1822 110.5104 111.0614 110.5027 112.1804 111.0003 105.1663 111.1648 106.894 110.1763 110.4615 109.5553 107.9093 112.3229 104.5442 111.8805 122.6629 121.1926 116.0563 109.4827 107.7054 107.819 110.9374 109.5709 111.2434 108.57 106.8224 106.8224 107.118 107.118 119.9996 109.4711 109.4715 109.4715 109.471 109.4712 109.4711 109.4712 109.4712 109.4714 109.4709 109.471 109.4715 109.471 109.471 109.4715 109.4715 109.4713 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 10 17 17 17 11 11 11 19 19 19 17 17 17 24 24 24 25 25 25 26 26 26 21 21 21 27 27 27 12 12 12 27 27 27 22 22 22 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 2 2 2 10 10 10 31 31 31 8 8 8 10 10 10 32 32 32 4 4 4 11 11 11 33 33 33 9 9 9 13 13 13 34 34 34 1 1 1 6 6 6 18 18 18 1 1 6 6 17 17 7 7 7 16 16 16 3 3 3 23 23 23 37 37 37 3 3 3 20 20 20 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 16 16 16 11 11 11 17 17 17 17 17 17 19 19 19 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 11 12 30 6 17 18 10 13 31 3 16 36 2 16 36 20 23 37 11 14 33 12 14 35 1 17 18 10 15 32 10 15 32 40 41 42 40 41 42 13 15 34 13 15 34 13 15 34 43 44 45 43 44 45 43 44 45 2 13 31 2 13 31 2 13 31 8 15 32 8 15 32 8 15 32 4 14 33 4 14 33 4 14 33 5 14 35 5 14 35 5 14 35 9 15 34 9 15 34 9 15 34 5 12 35 5 12 35 5 12 35 2 3 36 2 3 36 2 3 36 7 20 7 20 7 20 19 38 39 19 38 39 18 38 39 18 38 39 18 38 39 46 47 48 46 47 48 46 47 48 60.884 -178.4291 -59.168 68.0159 -57.024 -176.1567 61.5218 -176.038 -57.4553 67.6208 -56.6257 -178.6592 177.4926 -59.8645 61.6508 65.8737 -173.4064 -53.2657 73.2015 -46.8916 -166.4281 -59.5856 179.4316 60.0919 54.4529 179.4022 -60.3243 -179.568 58.1431 -60.8326 0.4324 -121.8565 119.1678 68.4792 -171.521 -51.5208 -111.5212 8.4786 128.4788 176.8145 -59.569 58.8042 -67.8949 55.7215 174.0948 61.5241 -174.8594 -56.4862 -49.5309 70.4687 -169.5308 -165.0213 -45.0217 74.9788 65.959 -174.0414 -54.0409 -62.1654 177.0728 55.3318 177.4899 56.7281 -65.0129 54.9906 -65.7712 172.4879 61.5217 -176.508 -55.151 -179.2867 -57.3165 64.0406 -55.8896 66.0807 -172.5623 65.365 -175.1868 -52.2378 -174.3866 -54.9384 68.0107 -52.2228 67.2255 -169.8255 58.3629 178.7503 -58.2394 -63.5282 56.8592 179.8694 175.1979 -64.4147 58.5956 -65.2284 172.3055 51.4581 176.7827 54.3165 -66.5309 52.7819 -69.6843 169.4683 -58.348 -178.3694 58.296 64.4105 -55.6109 -178.9455 -175.0536 64.925 -58.4096 53.3168 -69.8362 172.9416 -72.2926 164.5544 47.3322 169.396 46.2429 -70.9792 -100.1376 76.4812 19.2762 -164.105 140.1805 -43.2006 -134.1758 -18.9642 110.6126 49.1516 164.3632 -66.06 -58.0978 -173.117 56.9214 -176.8328 68.148 -61.8136 59.9541 -55.0651 174.9733 -121.932 -1.9319 118.0679 -2.1301 117.87 -122.1302 120.1148 -119.8851 0.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00235 0.00250 0.00410 0.00530 0.00569 0.00763 0.00784 0.00837 0.00931 0.01126 0.01318 0.01379 0.01491 0.01876 0.02099 0.02176 0.02285 0.02414 0.03701 0.03711 0.03869 0.04144 0.04278 0.04350 0.04379 0.04577 0.04686 0.04740 0.04948 0.05024 0.05183 0.05393 0.05502 0.05664 0.05723 0.05744 0.05762 0.05837 0.05916 0.06136 0.06299 0.06305 0.06425 0.06762 0.07097 0.07157 0.07376 0.07467 0.07673 0.07780 0.08137 0.08808 0.08984 0.09172 0.09871 0.10287 0.10682 0.11058 0.11261 0.11502 0.12766 0.12788 0.14292 0.15137 0.15515 0.15796 0.15893 0.15987 0.16003 0.16023 0.16040 0.16143 0.16156 0.16341 0.16415 0.16652 0.17174 0.17650 0.17967 0.18627 0.19244 0.19379 0.20890 0.21511 0.22474 0.23148 0.24455 0.25423 0.26561 0.27196 0.27920 0.28259 0.28659 0.29297 0.29760 0.30561 0.31451 0.32096 0.34004 0.34639 0.34774 0.34787 0.34807 0.34809 0.34812 0.34813 0.34814 0.34815 0.34817 0.34822 0.34824 0.34832 0.34833 0.34842 0.34871 0.34910 0.34975 0.35887 0.36504 0.37384 0.37732 0.38161 0.38914 0.39431 0.39579 0.40292 0.40817 0.41160 0.42422 0.43436 0.45850 0.46008 0.46161 0.53968 0.55396 0.55460 0.90638 -3.55711239e-11 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 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 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 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Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000031 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.356980e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 10 16 11 17 17 19 13 24 15 25 16 26 18 12 21 27 14 22 28 29 11 12 30 13 31 15 32 14 33 15 34 35 17 18 36 20 20 23 37 38 39 40 41 42 43 44 45 46 47 48 1.4355 1.4315 1.434 1.4019 1.4134 1.4362 1.418 0.9697 1.418 0.9803 1.3865 0.9761 1.2177 1.4655 1.4679 1.0168 1.5108 1.499 1.0281 1.0295 1.5252 1.5282 1.0967 1.5248 1.0984 1.5527 1.1018 1.5432 1.0949 1.5308 1.0933 1.0992 1.5545 1.5469 1.0975 1.5001 1.5456 1.5195 1.1005 1.0923 1.0972 1.1003 1.0924 1.0937 1.0885 1.0881 1.0887 1.0933 1.0942 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 17 13 15 16 12 12 21 14 14 14 22 22 28 1 1 1 11 11 12 2 2 2 10 10 13 8 8 8 10 10 15 4 4 4 11 11 14 9 9 9 13 13 15 5 5 5 12 12 14 1 1 1 6 6 17 2 2 2 3 3 16 7 7 16 3 3 3 20 20 23 18 18 18 19 19 38 8 8 8 40 40 41 9 9 9 43 43 44 19 19 19 46 46 47 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 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 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 16 17 19 24 25 26 21 27 27 22 28 29 28 29 29 11 12 30 12 30 30 10 13 31 13 31 31 10 15 32 15 32 32 11 14 33 14 33 33 13 15 34 15 34 34 12 14 35 14 35 35 6 17 18 17 18 18 3 16 36 16 36 36 16 20 20 20 23 37 23 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.0481 113.0759 114.5728 109.4472 103.8845 105.5975 114.6732 108.1059 109.0474 116.4673 106.9253 105.9559 109.7648 109.7428 107.5874 109.2844 108.3062 108.5559 112.771 108.607 109.2356 109.0855 108.6154 109.2207 109.3943 109.9035 110.5908 109.0652 107.2612 112.6745 109.9391 108.7884 109.0884 115.4507 110.3582 105.1203 108.0044 108.4954 109.2617 106.6492 109.8151 106.648 113.4596 109.588 110.3959 109.8427 106.9251 110.5429 112.2157 108.168 109.1562 112.7042 109.659 103.7368 109.0914 110.251 111.341 108.0339 111.4727 106.2366 110.6795 111.3901 108.9557 118.273 125.8612 115.854 109.6685 107.2561 108.703 112.5615 108.9449 109.6313 109.5551 109.8691 108.2724 111.7838 108.2664 109.0127 113.2242 108.8248 110.3045 108.6266 108.0863 107.6128 108.564 109.1426 108.0453 110.5948 110.3881 110.0448 110.2726 110.4256 110.1827 108.6224 108.5551 108.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 10 17 17 17 11 11 11 19 19 19 17 17 17 24 24 24 25 25 25 26 26 26 21 21 21 27 27 27 12 12 12 27 27 27 22 22 22 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 2 2 2 10 10 10 31 31 31 8 8 8 10 10 10 32 32 32 4 4 4 11 11 11 33 33 33 9 9 9 13 13 13 34 34 34 1 1 1 6 6 6 18 18 18 1 1 6 6 17 17 7 7 7 16 16 16 3 3 3 23 23 23 37 37 37 3 3 3 20 20 20 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 16 16 16 11 11 11 17 17 17 17 17 17 19 19 19 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 11 12 30 6 17 18 10 13 31 3 16 36 2 16 36 20 23 37 11 14 33 12 14 35 1 17 18 10 15 32 10 15 32 40 41 42 40 41 42 13 15 34 13 15 34 13 15 34 43 44 45 43 44 45 43 44 45 2 13 31 2 13 31 2 13 31 8 15 32 8 15 32 8 15 32 4 14 33 4 14 33 4 14 33 5 14 35 5 14 35 5 14 35 9 15 34 9 15 34 9 15 34 5 12 35 5 12 35 5 12 35 2 3 36 2 3 36 2 3 36 7 20 7 20 7 20 19 38 39 19 38 39 18 38 39 18 38 39 18 38 39 46 47 48 46 47 48 46 47 59.903 -176.8895 -58.3933 66.094 -55.6393 -174.6617 57.9908 177.1557 -62.1504 66.9891 -54.8242 -173.3869 177.2874 -60.4112 60.9709 65.2439 -172.2304 -53.7686 49.3732 -73.4272 168.8792 -34.8035 -156.807 84.4862 91.1848 -146.7612 -24.2022 -155.9175 85.0559 -35.007 -34.0437 -153.0703 86.8668 54.8984 175.7951 -66.3651 -66.4614 54.4353 172.2751 157.2988 -79.3736 40.2559 -79.5836 43.744 163.3735 34.9673 158.2949 -82.0756 -59.76 60.8609 -179.4908 178.6076 -60.7714 58.8768 60.5676 -178.8114 -59.1632 -58.8473 -177.5267 60.8726 -179.3625 61.9581 -59.6426 59.417 -59.2624 179.1369 66.86 -175.7953 -56.3972 -172.0662 -54.7215 64.6766 -51.2037 66.141 -174.461 56.5862 -179.3725 -61.0472 175.5572 -60.4015 57.9238 -63.2575 60.7838 179.109 48.514 167.3102 -72.2201 -69.9483 48.8479 169.3176 170.8369 -70.3668 50.1028 -54.7918 -175.8213 60.2837 178.1545 57.125 -66.77 60.3204 -60.7091 175.3959 -50.7147 -171.2147 68.8895 68.5177 -51.9823 -171.8781 -168.0284 71.4716 -48.4242 52.2378 -68.0309 169.1608 -71.6361 168.0952 45.2869 166.4616 46.1929 -76.6154 -105.4821 75.6936 15.429 -163.3953 136.6566 -42.1677 -132.5736 -9.4045 109.5501 46.1488 169.3179 -71.7276 -54.8677 -176.8978 63.0124 -174.1841 63.7858 -56.304 63.9957 -58.0345 -178.1242 178.8888 -61.0575 59.0741 -60.4004 59.6533 179.785 61.0298 -178.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1589999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;1;2;3;4;5;6;7;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/rA:48nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.899,-1.075,.0951;-.5814,1.4127,-1.1636;-2.3367,1.5502,.4073;1.6897,2.916,-.3616;3.2008,-1.0676,-1.0704;-1.8385,-1.1393,-2.0761;-3.8315,-2.0518,-.5908;1.4745,-2.6573,.5302;4.1811,1.4123,-.0754;.3966,-.6128,-.3092;.3976,.9155,-.2395;1.4735,-1.1943,.6181;1.7681,1.5064,-.5861;2.8631,.9,.3123;2.8634,-.6398,.2528;-1.9225,-.5798,-.7714;-1.9041,.9581,-.8241;-3.2281,-1.0681,-.1645;-3.6702,1.1719,.7566;-3.7132,-.3209,1.0541;2.483,-3.2212,1.4112;5.2098,.9026,.8154;-4.0759,1.9821,1.9795;1.68,3.0896,.5825;3.2094,-2.027,-1.1041;-1.8425,-2.0973,-2.0143;.8622,-3.2037,-.0586;4.3825,1.033,-.9896;4.1555,2.4126,.0619;.5549,-.9653,-1.3284;.1068,1.2433,.7586;1.238,-.949,1.6537;2.0208,1.3548,-1.6355;2.6926,1.2215,1.3397;3.6325,-1.0471,.9091;-2.5946,1.3472,-1.5724;-4.3136,1.3932,-.095;-4.7602,-.5903,1.1932;-2.9914,-.5106,1.8485;2.1913,-3.0581,2.4487;2.5728,-4.2911,1.2229;3.4415,-2.7375,1.2229;4.9025,1.0549,1.85;5.3541,-.1621,.6322;6.1444,1.4328,.6322;-4.345,1.3055,2.7906;-3.2419,2.6105,2.2921;-4.9313,2.6105,1.7316; 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0.79520 0.80259 0.81205 0.81759 0.82781 0.83185 0.84053 0.84469 0.85082 0.86228 0.86691 0.87020 0.87118 0.87926 0.88282 0.88753 0.89434 0.89716 0.90712 0.91806 0.92327 0.92647 0.94053 0.94724 0.96065 0.97247 0.97479 0.98155 0.99343 1.01142 1.01491 1.02842 1.03116 1.03763 1.04893 1.05858 1.06888 1.08671 1.09149 1.10311 1.10754 1.11130 1.13748 1.15122 1.15707 1.17278 1.18763 1.19313 1.19814 1.21808 1.22708 1.23188 1.24057 1.25698 1.27265 1.29089 1.31193 1.32240 1.33818 1.33971 1.36622 1.39243 1.40782 1.43005 1.43300 1.44501 1.45751 1.46913 1.47974 1.49552 1.51268 1.52411 1.53064 1.55604 1.56399 1.57079 1.58179 1.58769 1.59108 1.59691 1.61213 1.62156 1.63261 1.63752 1.67490 1.68849 1.69811 1.71102 1.71399 1.72382 1.73125 1.73884 1.74819 1.75996 1.76556 1.78880 1.79541 1.79912 1.81345 1.82066 1.82421 1.83319 1.83739 1.84573 1.85887 1.86211 1.87684 1.87996 1.88882 1.89672 1.90117 1.90736 1.91740 1.93324 1.94258 1.95894 1.96732 1.97550 1.97691 1.98347 1.99210 1.99303 1.99968 2.00215 2.01239 2.01818 2.03050 2.03365 2.03725 2.03944 2.04801 2.05325 2.06669 2.07350 2.07564 2.08401 2.08762 2.09457 2.10858 2.11250 2.12180 2.13086 2.14310 2.15594 2.16221 2.17233 2.18982 2.19352 2.21319 2.22130 2.23646 2.24596 2.25441 2.25532 2.25968 2.28797 2.30361 2.31456 2.31657 2.33149 2.34130 2.34736 2.35621 2.36278 2.36917 2.39012 2.39489 2.41891 2.42704 2.43482 2.44133 2.45207 2.46015 2.47416 2.47673 2.49444 2.50899 2.51733 2.52617 2.54837 2.55422 2.56813 2.57715 2.58440 2.61240 2.62357 2.62407 2.63403 2.64588 2.65381 2.66446 2.66772 2.68018 2.68780 2.69704 2.70836 2.71124 2.71746 2.72871 2.73151 2.73349 2.74597 2.75323 2.76208 2.77326 2.77730 2.79025 2.80126 2.80841 2.82035 2.82771 2.83323 2.85328 2.85774 2.87062 2.87813 2.88129 2.88741 2.89230 2.90246 2.91141 2.92835 2.93608 2.94210 2.94743 2.96075 2.98732 3.00320 3.01345 3.02495 3.04134 3.05185 3.05683 3.08595 3.12564 3.15962 3.16157 3.19255 3.20169 3.20889 3.23360 3.25117 3.26204 3.26951 3.28917 3.30948 3.33945 3.36198 3.38349 3.40625 3.42345 3.43563 3.44697 3.45162 3.45443 3.48256 3.49351 3.49540 3.49919 3.50564 3.51603 3.53107 3.53414 3.93455 3.97123 4.01483 4.07600 4.13042 4.16659 4.21778 4.23015 4.36247 4.38014 4.41563 4.45194 4.47136 4.48454 4.54156 4.56443 4.58974 4.71454 4.76081 4.80392 4.83671 4.88743 5.02608 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 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.551295 -0.533015 -0.514208 -0.564511 -0.582642 -0.563155 -0.476925 -0.549057 -0.483915 0.170578 0.144015 0.022257 0.147853 -0.013464 0.183471 0.424243 0.407102 0.413670 0.144272 -0.237498 -0.183512 -0.209445 -0.329803 0.344498 0.340370 0.334035 0.278556 0.369639 0.364760 0.127909 0.131704 0.120260 0.151365 0.179838 0.128674 0.124382 0.118809 0.144791 0.162736 0.112314 0.129023 0.128672 0.189703 0.187956 0.186970 0.127706 0.124427 0.125888 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.7395 4.2382 6.2067 16.5450 -45.6615 -117.9758 -129.0288 13.8208 3.0845 3.2460 51.8938 -20.4204 -31.4734 13.8208 3.0845 3.2460 270.9892 0.5624 -5.1995 55.8625 153.5145 52.3598 -6.8382 -0.7831 20.2175 4.6321 -4421.4681 -2119.3079 -955.3087 331.7883 27.4003 -51.8135 48.4199 22.1170 22.8100 -1279.1357 -1111.1048 -517.4454 -6.6371 53.4321 -5.0104 0 -1184.4819352 7.959E-9 2.05E-6 38.5817878,-15.1820931,-23.3996948,10.2754522,2.2932156,2.4132953 C01 [X(C14H25N2O7)] 5.5387803 1.6823179 2.414056 0.000000523 -0.000001028 0.000001586 -0.000001304 -0.000002397 -0.000001699 -0.000000319 -0.000001154 -0.000002505 -0.000001468 -0.000001404 -0.000004403 -0.000000003 -0.000000187 0.000001072 -0.000000117 -0.000003906 0.000002010 0.000000569 -0.000003536 0.000003342 0.000001856 0.000000926 0.000003862 -0.000001558 0.000000596 -0.000002678 -0.000000177 -0.000000609 0.000001349 -0.000000704 -0.000001542 -0.000001289 -0.000000063 -0.000000177 0.000001543 0.000000149 0.000000219 -0.000002431 0.000000582 0.000001108 -0.000002211 0.000000681 0.000000815 0.000000259 -0.000000273 -0.000002508 0.000001014 0.000000313 -0.000001792 -0.000000687 0.000000618 -0.000001157 0.000003340 -0.000000071 -0.000000707 -0.000000459 0.000000184 -0.000000378 0.000000583 0.000000922 0.000002684 0.000004322 -0.000000889 0.000002635 -0.000003374 -0.000000602 0.000001088 -0.000001662 -0.000001161 0.000000247 -0.000004881 0.000000561 -0.000000970 0.000002721 0.000000148 -0.000004930 0.000003148 0.000000650 -0.000000452 0.000004479 -0.000000521 -0.000000431 -0.000001931 -0.000000806 -0.000000102 -0.000004001 0.000000080 -0.000002278 0.000001129 -0.000000312 0.000000865 -0.000001756 0.000000576 0.000002334 0.000001488 -0.000000855 -0.000002384 -0.000001947 -0.000000325 0.000002322 -0.000002179 0.000000525 0.000002017 0.000001098 -0.000000827 -0.000004020 -0.000001641 -0.000000509 -0.000002149 -0.000001305 0.000000525 -0.000000475 0.000002073 0.000000527 0.000000984 0.000001725 0.000001568 0.000003357 0.000004924 0.000001864 0.000001735 0.000006409 0.000001656 0.000003050 0.000004351 -0.000000504 0.000003615 -0.000003588 0.000000077 0.000003085 -0.000001290 -0.000000654 0.000002164 -0.000003681 -0.000000215 0.000001314 -0.000001260 -0.000000127 0.000002699 -0.000001607 -0.000000791 0.000000815 -0.000003364 308.1589999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;1;2;3;4;5;6;7;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/rA:48nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8402,-1.1022,.0402;-.5553,1.4527,-1.0803;-2.2424,1.4522,.4507;1.9061,2.8879,-.6688;3.3639,-1.0675,-.9243;-1.7286,-1.0411,-2.1302;-3.7331,-2.0671,-.7659;1.5639,-2.6766,.3128;4.2078,1.4116,-.1554;.4569,-.5938,-.3059;.4466,.9275,-.199;1.4887,-1.2445,.6146;1.8047,1.4742,-.6252;2.8732,.8883,.3215;2.894,-.6422,.3441;-1.8635,-.5967,-.8238;-1.8388,.9575,-.8103;-3.171,-1.1444,-.2043;-3.5726,1.0774,.8414;-3.6446,-.4536,1.0403;2.0543,-3.5106,1.4168;5.3156,1.4353,.8543;-3.9034,1.8462,2.1097;1.5679,3.2616,.1596;3.014,-1.979,-1.0113;-2.255,-1.8613,-2.1841;.6352,-2.9924,.0456;4.4842,.8363,-.9613;4.031,2.3654,-.5;.6743,-.8702,-1.3447;.2153,1.2284,.8317;1.2066,-1.0452,1.6609;2.0074,1.1417,-1.6485;2.7247,1.2823,1.3304;3.5716,-.982,1.1402;-2.4871,1.3314,-1.6131;-4.2703,1.367,.0411;-4.6565,-.7834,1.2857;-2.9707,-.7257,1.8623;1.48,-3.3813,2.3465;2.0009,-4.5596,1.1167;3.102,-3.2802,1.6301;5.0127,2.0685,1.6862;5.5085,.4204,1.1962;6.203,1.8415,.3718;-4.9184,1.6115,2.4412;-3.2047,1.5822,2.9095;-3.8373,2.9217,1.9268; Gaussian 16 GINC-ART GMALLOCI Geom 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 0 308.1589999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;1;2;3;4;5;6;7;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/rA:48nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8402,-1.1022,.0402;-.5553,1.4527,-1.0803;-2.2424,1.4522,.4507;1.9061,2.8879,-.6688;3.3639,-1.0675,-.9243;-1.7286,-1.0411,-2.1302;-3.7331,-2.0671,-.7659;1.5639,-2.6766,.3128;4.2078,1.4116,-.1554;.4569,-.5938,-.3059;.4466,.9275,-.199;1.4887,-1.2445,.6146;1.8047,1.4742,-.6252;2.8732,.8883,.3215;2.894,-.6422,.3441;-1.8635,-.5967,-.8238;-1.8388,.9575,-.8103;-3.171,-1.1444,-.2043;-3.5726,1.0774,.8414;-3.6446,-.4536,1.0403;2.0543,-3.5106,1.4168;5.3156,1.4353,.8543;-3.9034,1.8462,2.1097;1.5679,3.2616,.1596;3.014,-1.979,-1.0113;-2.255,-1.8613,-2.1841;.6352,-2.9924,.0456;4.4842,.8363,-.9613;4.031,2.3654,-.5;.6743,-.8702,-1.3447;.2153,1.2284,.8317;1.2066,-1.0452,1.6609;2.0074,1.1417,-1.6485;2.7247,1.2823,1.3304;3.5716,-.982,1.1402;-2.4871,1.3314,-1.6131;-4.2703,1.367,.0411;-4.6565,-.7834,1.2857;-2.9707,-.7257,1.8623;1.48,-3.3813,2.3465;2.0009,-4.5596,1.1167;3.102,-3.2802,1.6301;5.0127,2.0685,1.6862;5.5085,.4204,1.1962;6.203,1.8415,.3718;-4.9184,1.6115,2.4412;-3.2047,1.5822,2.9095;-3.8373,2.9217,1.9268; Geom opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 10 16 11 17 17 19 13 24 15 25 16 26 18 12 21 27 14 22 28 29 11 12 30 13 31 15 32 14 33 15 34 35 17 18 36 20 20 23 37 38 39 40 41 42 43 44 45 46 47 48 1.4355 1.4315 1.434 1.4019 1.4134 1.4362 1.418 0.9697 1.418 0.9803 1.3865 0.9761 1.2177 1.4655 1.4679 1.0168 1.5108 1.499 1.0281 1.0295 1.5252 1.5282 1.0967 1.5248 1.0984 1.5527 1.1018 1.5432 1.0949 1.5308 1.0933 1.0992 1.5545 1.5469 1.0975 1.5001 1.5456 1.5195 1.1005 1.0923 1.0972 1.1003 1.0924 1.0937 1.0885 1.0881 1.0887 1.0933 1.0942 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 17 13 15 16 12 12 21 14 14 14 22 22 28 1 1 1 11 11 12 2 2 2 10 10 13 8 8 8 10 10 15 4 4 4 11 11 14 9 9 9 13 13 15 5 5 5 12 12 14 1 1 1 6 6 17 2 2 2 3 3 16 7 7 16 3 3 3 20 20 23 18 18 18 19 19 38 8 8 8 40 40 41 9 9 9 43 43 44 19 19 19 46 46 47 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 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 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 16 17 19 24 25 26 21 27 27 22 28 29 28 29 29 11 12 30 12 30 30 10 13 31 13 31 31 10 15 32 15 32 32 11 14 33 14 33 33 13 15 34 15 34 34 12 14 35 14 35 35 6 17 18 17 18 18 3 16 36 16 36 36 16 20 20 20 23 37 23 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.0481 113.0759 114.5728 109.4472 103.8845 105.5975 114.6732 108.1059 109.0474 116.4673 106.9253 105.9559 109.7648 109.7428 107.5874 109.2844 108.3062 108.5559 112.771 108.607 109.2356 109.0855 108.6154 109.2207 109.3943 109.9035 110.5908 109.0652 107.2612 112.6745 109.9391 108.7884 109.0884 115.4507 110.3582 105.1203 108.0044 108.4954 109.2617 106.6492 109.8151 106.648 113.4596 109.588 110.3959 109.8427 106.9251 110.5429 112.2157 108.168 109.1562 112.7042 109.659 103.7368 109.0914 110.251 111.341 108.0339 111.4727 106.2366 110.6795 111.3901 108.9557 118.273 125.8612 115.854 109.6685 107.2561 108.703 112.5615 108.9449 109.6313 109.5551 109.8691 108.2724 111.7838 108.2664 109.0127 113.2242 108.8248 110.3045 108.6266 108.0863 107.6128 108.564 109.1426 108.0453 110.5948 110.3881 110.0448 110.2726 110.4256 110.1827 108.6224 108.5551 108.7315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 10 10 10 17 17 17 11 11 11 19 19 19 17 17 17 24 24 24 25 25 25 26 26 26 21 21 21 27 27 27 12 12 12 27 27 27 22 22 22 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 2 2 2 10 10 10 31 31 31 8 8 8 10 10 10 32 32 32 4 4 4 11 11 11 33 33 33 9 9 9 13 13 13 34 34 34 1 1 1 6 6 6 18 18 18 1 1 6 6 17 17 7 7 7 16 16 16 3 3 3 23 23 23 37 37 37 3 3 3 20 20 20 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 16 16 16 11 11 11 17 17 17 17 17 17 19 19 19 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 11 12 30 6 17 18 10 13 31 3 16 36 2 16 36 20 23 37 11 14 33 12 14 35 1 17 18 10 15 32 10 15 32 40 41 42 40 41 42 13 15 34 13 15 34 13 15 34 43 44 45 43 44 45 43 44 45 2 13 31 2 13 31 2 13 31 8 15 32 8 15 32 8 15 32 4 14 33 4 14 33 4 14 33 5 14 35 5 14 35 5 14 35 9 15 34 9 15 34 9 15 34 5 12 35 5 12 35 5 12 35 2 3 36 2 3 36 2 3 36 7 20 7 20 7 20 19 38 39 19 38 39 18 38 39 18 38 39 18 38 39 46 47 48 46 47 48 46 47 48 59.903 -176.8895 -58.3933 66.094 -55.6393 -174.6617 57.9908 177.1557 -62.1504 66.9891 -54.8242 -173.3869 177.2874 -60.4112 60.9709 65.2439 -172.2304 -53.7686 49.3732 -73.4272 168.8792 -34.8035 -156.807 84.4862 91.1848 -146.7612 -24.2022 -155.9175 85.0559 -35.007 -34.0437 -153.0703 86.8668 54.8984 175.7951 -66.3651 -66.4614 54.4353 172.2751 157.2988 -79.3736 40.2559 -79.5836 43.744 163.3735 34.9673 158.2949 -82.0756 -59.76 60.8609 -179.4908 178.6076 -60.7714 58.8768 60.5676 -178.8114 -59.1632 -58.8473 -177.5267 60.8726 -179.3625 61.9581 -59.6426 59.417 -59.2624 179.1369 66.86 -175.7953 -56.3972 -172.0662 -54.7215 64.6766 -51.2037 66.141 -174.461 56.5862 -179.3725 -61.0472 175.5572 -60.4015 57.9238 -63.2575 60.7838 179.109 48.514 167.3102 -72.2201 -69.9483 48.8479 169.3176 170.8369 -70.3668 50.1028 -54.7918 -175.8213 60.2837 178.1545 57.125 -66.77 60.3204 -60.7091 175.3959 -50.7147 -171.2147 68.8895 68.5177 -51.9823 -171.8781 -168.0284 71.4716 -48.4242 52.2378 -68.0309 169.1608 -71.6361 168.0952 45.2869 166.4616 46.1929 -76.6154 -105.4821 75.6936 15.429 -163.3953 136.6566 -42.1677 -132.5736 -9.4045 109.5501 46.1488 169.3179 -71.7276 -54.8677 -176.8978 63.0124 -174.1841 63.7858 -56.304 63.9957 -58.0345 -178.1242 178.8888 -61.0575 59.0741 -60.4004 59.6533 179.785 61.0298 -178.9165 -58.7848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00250 0.00256 0.00269 0.00348 0.00419 0.00450 0.00504 0.00537 0.00638 0.00706 0.00992 0.01096 0.01242 0.01430 0.01931 0.01982 0.01996 0.02402 0.02786 0.03172 0.03590 0.03705 0.03898 0.04069 0.04252 0.04365 0.04441 0.04470 0.04553 0.04568 0.04648 0.04715 0.04838 0.04844 0.04988 0.05029 0.05114 0.05277 0.05550 0.05665 0.05859 0.06133 0.06154 0.06255 0.06320 0.06345 0.06827 0.06976 0.07072 0.07084 0.07288 0.07538 0.07914 0.08380 0.08941 0.09749 0.10017 0.10599 0.10868 0.11097 0.11944 0.12028 0.12237 0.12722 0.13017 0.13379 0.13995 0.14401 0.14923 0.15580 0.15961 0.16251 0.16519 0.16651 0.16878 0.17522 0.17861 0.18104 0.18504 0.18746 0.19156 0.19337 0.19795 0.20015 0.20708 0.21257 0.21685 0.22389 0.23475 0.23681 0.24264 0.24837 0.25362 0.25914 0.26708 0.27471 0.27962 0.28384 0.28773 0.29485 0.29772 0.30870 0.31433 0.31579 0.31820 0.31955 0.32068 0.32417 0.32932 0.33436 0.33632 0.33688 0.33702 0.33816 0.34074 0.34220 0.34331 0.34353 0.34696 0.34844 0.34913 0.35476 0.35573 0.35643 0.36082 0.37195 0.38182 0.38681 0.39213 0.41038 0.42028 0.42223 0.44628 0.47798 0.49313 0.51342 0.84980 Angle between quadratic step and forces= 74.38 degrees. 1 2 0.00000956 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 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 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 2.71267 2.70523 2.70989 2.64930 2.67096 2.71408 2.67964 1.83243 2.67955 1.85244 2.62007 1.84452 2.30118 2.76936 2.77397 1.92140 2.85493 2.83269 1.94279 1.94544 2.88214 2.88788 2.07250 2.88142 2.07561 2.93409 2.08206 2.91619 2.06908 2.89285 2.06597 2.07712 2.93758 2.92331 2.07391 2.83478 2.92074 2.87151 2.07963 2.06410 2.07336 2.07935 2.06438 2.06684 2.05698 2.05623 2.05744 2.06600 2.06779 2.06529 1.95561 1.97355 1.99967 1.91021 1.81313 1.84302 2.00142 1.88680 1.90324 2.03274 1.86620 1.84928 1.91576 1.91537 1.87775 1.90737 1.89030 1.89466 1.96823 1.89555 1.90652 1.90390 1.89570 1.90626 1.90929 1.91818 1.93017 1.90355 1.87206 1.96654 1.91880 1.89872 1.90395 2.01499 1.92611 1.83470 1.88503 1.89360 1.90698 1.86138 1.91664 1.86136 1.98024 1.91267 1.92677 1.91712 1.86620 1.92934 1.95853 1.88789 1.90514 1.96706 1.91391 1.81055 1.90400 1.92424 1.94327 1.88555 1.94557 1.85418 1.93172 1.94412 1.90164 2.06425 2.19669 2.02203 1.91408 1.87197 1.89722 1.96457 1.90145 1.91343 1.91210 1.91758 1.88971 1.95099 1.88960 1.90263 1.97614 1.89935 1.92518 1.89589 1.88646 1.87820 1.89480 1.90490 1.88575 1.93024 1.92664 1.92064 1.92462 1.92729 1.92305 1.89582 1.89464 1.89772 1.04550 -3.08730 -1.01916 1.15356 -0.97109 -3.04842 1.01213 3.09195 -1.08473 1.16918 -0.95686 -3.02617 3.09425 -1.05437 1.06414 1.13872 -3.00599 -0.93844 0.86172 -1.28155 2.94750 -0.60744 -2.73680 1.47456 1.59148 -2.56147 -0.42241 -2.72127 1.48451 -0.61099 -0.59417 -2.67158 1.51611 0.95816 3.06820 -1.15829 -1.15997 0.95007 3.00677 2.74538 -1.38533 0.70260 -1.38900 0.76348 2.85141 0.61029 2.76277 -1.43249 -1.04301 1.06222 -3.13271 3.11729 -1.06066 1.02759 1.05710 -3.12085 -1.03259 -1.02708 -3.09843 1.06243 -3.13047 1.08137 -1.04096 1.03702 -1.03432 3.12653 1.16693 -3.06821 -0.98432 -3.00312 -0.95507 1.12882 -0.89367 1.15438 -3.04492 0.98762 -3.13064 -1.06548 3.06405 -1.05420 1.01096 -1.10405 1.06088 3.12604 0.84673 2.92011 -1.26048 -1.22083 0.85256 2.95515 2.98167 -1.22813 0.87446 -0.95630 -3.06866 1.05215 3.10938 0.99702 -1.16536 1.05279 -1.05957 3.06124 -0.88514 -2.98826 1.20235 1.19586 -0.90726 -2.99984 -2.93265 1.24741 -0.84516 0.91172 -1.18736 2.95241 -1.25029 2.93381 0.79041 2.90530 0.80622 -1.33719 -1.84101 1.32110 0.26929 -2.85179 2.38511 -0.73597 -2.31385 -0.16414 1.91201 0.80545 2.95515 -1.25188 -0.95762 -3.08745 1.09977 -3.04009 1.11327 -0.98269 1.11694 -1.01289 -3.10885 3.12220 -1.06565 1.03104 -1.05418 1.04115 3.13784 1.06517 -3.12268 -1.02599 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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2.06410 2.07336 2.07935 2.06438 2.06684 2.05698 2.05623 2.05744 2.06600 2.06779 2.06529 1.95561 1.97355 1.99968 1.91021 1.81313 1.84302 2.00142 1.88680 1.90324 2.03274 1.86620 1.84928 1.91576 1.91537 1.87775 1.90737 1.89030 1.89466 1.96822 1.89555 1.90652 1.90390 1.89569 1.90626 1.90929 1.91818 1.93017 1.90355 1.87206 1.96654 1.91880 1.89872 1.90395 2.01499 1.92611 1.83470 1.88503 1.89360 1.90698 1.86138 1.91663 1.86136 1.98024 1.91267 1.92677 1.91712 1.86619 1.92934 1.95854 1.88789 1.90514 1.96706 1.91391 1.81054 1.90400 1.92424 1.94327 1.88555 1.94557 1.85418 1.93172 1.94413 1.90163 2.06425 2.19669 2.02204 1.91408 1.87197 1.89722 1.96457 1.90145 1.91343 1.91210 1.91758 1.88971 1.95100 1.88961 1.90263 1.97614 1.89935 1.92518 1.89589 1.88646 1.87820 1.89480 1.90490 1.88575 1.93024 1.92664 1.92064 1.92462 1.92729 1.92305 1.89582 1.89464 1.89772 1.04550 -3.08731 -1.01916 1.15357 -0.97108 -3.04842 1.01213 3.09195 -1.08473 1.16918 -0.95686 -3.02617 3.09425 -1.05437 1.06414 1.13872 -3.00599 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1.09978 -3.04008 1.11327 -0.98269 1.11694 -1.01289 -3.10885 3.12221 -1.06565 1.03105 -1.05418 1.04116 3.13785 1.06518 -3.12267 -1.02598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000060 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.705335e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 10 16 11 17 17 19 13 24 15 25 16 26 18 12 21 27 14 22 28 29 11 12 30 13 31 15 32 14 33 15 34 35 17 18 36 20 20 23 37 38 39 40 41 42 43 44 45 46 47 48 1.4355 1.4315 1.434 1.4019 1.4134 1.4362 1.418 0.9697 1.418 0.9803 1.3865 0.9761 1.2177 1.4655 1.4679 1.0168 1.5108 1.499 1.0281 1.0295 1.5252 1.5282 1.0967 1.5248 1.0984 1.5527 1.1018 1.5432 1.0949 1.5308 1.0933 1.0992 1.5545 1.5469 1.0975 1.5001 1.5456 1.5195 1.1005 1.0923 1.0972 1.1003 1.0924 1.0937 1.0885 1.0881 1.0887 1.0933 1.0942 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 17 13 15 16 12 12 21 14 14 14 22 22 28 1 1 1 11 11 12 2 2 2 10 10 13 8 8 8 10 10 15 4 4 4 11 11 14 9 9 9 13 13 15 5 5 5 12 12 14 1 1 1 6 6 17 2 2 2 3 3 16 7 7 16 3 3 3 20 20 23 18 18 18 19 19 38 8 8 8 40 40 41 9 9 9 43 43 44 19 19 19 46 46 47 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 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 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 16 17 19 24 25 26 21 27 27 22 28 29 28 29 29 11 12 30 12 30 30 10 13 31 13 31 31 10 15 32 15 32 32 11 14 33 14 33 33 13 15 34 15 34 34 12 14 35 14 35 35 6 17 18 17 18 18 3 16 36 16 36 36 16 20 20 20 23 37 23 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.0481 113.0759 114.5728 109.4472 103.8845 105.5975 114.6732 108.1059 109.0474 116.4673 106.9253 105.9559 109.7648 109.7428 107.5874 109.2844 108.3062 108.5559 112.771 108.607 109.2356 109.0855 108.6154 109.2207 109.3943 109.9035 110.5908 109.0652 107.2612 112.6745 109.9391 108.7884 109.0884 115.4507 110.3582 105.1203 108.0044 108.4954 109.2617 106.6492 109.8151 106.648 113.4596 109.588 110.3959 109.8427 106.9251 110.5429 112.2157 108.168 109.1562 112.7042 109.659 103.7368 109.0914 110.251 111.341 108.0339 111.4727 106.2366 110.6795 111.3901 108.9557 118.273 125.8612 115.854 109.6685 107.2561 108.703 112.5615 108.9449 109.6313 109.5551 109.8691 108.2724 111.7838 108.2664 109.0127 113.2242 108.8248 110.3045 108.6266 108.0863 107.6128 108.564 109.1426 108.0453 110.5948 110.3881 110.0448 110.2726 110.4256 110.1827 108.6224 108.5551 108.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 10 17 17 17 11 11 11 19 19 19 17 17 17 24 24 24 25 25 25 26 26 26 21 21 21 27 27 27 12 12 12 27 27 27 22 22 22 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 2 2 2 10 10 10 31 31 31 8 8 8 10 10 10 32 32 32 4 4 4 11 11 11 33 33 33 9 9 9 13 13 13 34 34 34 1 1 1 6 6 6 18 18 18 1 1 6 6 17 17 7 7 7 16 16 16 3 3 3 23 23 23 37 37 37 3 3 3 20 20 20 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 10 10 16 16 16 11 11 11 17 17 17 17 17 17 19 19 19 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 11 12 30 6 17 18 10 13 31 3 16 36 2 16 36 20 23 37 11 14 33 12 14 35 1 17 18 10 15 32 10 15 32 40 41 42 40 41 42 13 15 34 13 15 34 13 15 34 43 44 45 43 44 45 43 44 45 2 13 31 2 13 31 2 13 31 8 15 32 8 15 32 8 15 32 4 14 33 4 14 33 4 14 33 5 14 35 5 14 35 5 14 35 9 15 34 9 15 34 9 15 34 5 12 35 5 12 35 5 12 35 2 3 36 2 3 36 2 3 36 7 20 7 20 7 20 19 38 39 19 38 39 18 38 39 18 38 39 18 38 39 46 47 48 46 47 48 46 47 59.903 -176.8895 -58.3933 66.094 -55.6393 -174.6617 57.9908 177.1557 -62.1504 66.9891 -54.8242 -173.3869 177.2874 -60.4112 60.9709 65.2439 -172.2304 -53.7686 49.3732 -73.4272 168.8792 -34.8035 -156.807 84.4862 91.1848 -146.7612 -24.2022 -155.9175 85.0559 -35.007 -34.0437 -153.0703 86.8668 54.8984 175.7951 -66.3651 -66.4614 54.4353 172.2751 157.2988 -79.3736 40.2559 -79.5836 43.744 163.3735 34.9673 158.2949 -82.0756 -59.76 60.8609 -179.4908 178.6076 -60.7714 58.8768 60.5676 -178.8114 -59.1632 -58.8473 -177.5267 60.8726 -179.3625 61.9581 -59.6426 59.417 -59.2624 179.1369 66.86 -175.7953 -56.3972 -172.0662 -54.7215 64.6766 -51.2037 66.141 -174.461 56.5862 -179.3725 -61.0472 175.5572 -60.4015 57.9238 -63.2575 60.7838 179.109 48.514 167.3102 -72.2201 -69.9483 48.8479 169.3176 170.8369 -70.3668 50.1028 -54.7918 -175.8213 60.2837 178.1545 57.125 -66.77 60.3204 -60.7091 175.3959 -50.7147 -171.2147 68.8895 68.5177 -51.9823 -171.8781 -168.0284 71.4716 -48.4242 52.2378 -68.0309 169.1608 -71.6361 168.0952 45.2869 166.4616 46.1929 -76.6154 -105.4821 75.6936 15.429 -163.3953 136.6566 -42.1677 -132.5736 -9.4045 109.5501 46.1488 169.3179 -71.7276 -54.8677 -176.8978 63.0124 -174.1841 63.7858 -56.304 63.9957 -58.0345 -178.1242 178.8888 -61.0575 59.0741 -60.4004 59.6533 179.785 61.0298 -178.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 48 48 48 1.00e+00 60 F 0.000000 2.804329 0.000000 2.942718 2.278172 0.000000 4.895492 2.878855 4.530383 0.000000 4.313445 4.662199 6.298399 4.223255 0.000000 2.346022 2.949239 3.625120 5.548354 5.233421 0.000000 3.154350 4.752472 4.010961 7.507471 7.168800 2.632821 0.000000 2.886664 4.845949 5.617295 5.660791 2.712846 4.414089 5.440030 0.000000 5.642676 4.852312 6.478741 2.782300 2.729365 6.719922 8.690941 4.891074 0.000000 1.435483 2.410971 3.470571 3.788764 3.009556 2.881791 4.465220 2.438463 4.256052 0.000000 2.415123 1.434014 2.815686 2.488772 3.607863 3.512358 5.172920 3.807887 3.792488 1.525161 0.000000 2.402931 3.784975 4.606554 4.347233 2.432274 4.234032 5.463545 1.465480 3.878299 1.528201 2.542784 0.000000 3.751825 2.403603 4.187714 1.418005 2.996813 4.590889 6.574799 4.262300 2.449436 2.489084 1.524780 3.004769 0.000000 4.222621 3.746823 5.148216 2.432008 2.370210 5.559724 7.318495 3.797714 1.510763 2.903274 2.482123 2.559593 1.543179 0.000000 3.774683 4.279711 5.548035 3.803179 1.417959 5.258368 6.868868 2.430782 2.488736 2.522788 2.957868 1.552652 2.570165 1.530830 0.000000 1.431547 2.444880 2.442539 5.135865 5.249561 1.386479 2.379183 4.167182 6.429763 2.377549 2.837353 3.704941 4.217153 5.094515 4.899051 0.000000 2.441945 1.401948 1.413411 4.215558 5.584075 2.397638 3.569092 5.103617 6.098947 2.816298 2.365970 4.236986 3.684632 4.846570 5.127555 1.554498 0.000000 2.343952 3.788633 2.834327 6.500129 6.574858 2.408352 1.217733 5.003441 7.809091 3.670800 4.168885 4.732176 5.638393 6.398466 6.110401 1.546949 2.561204 0.000000 3.585964 3.596958 1.436230 5.964504 7.472236 4.088908 3.535159 6.384104 7.851187 4.510747 4.154457 5.573200 5.587887 6.469584 6.709885 2.914942 2.397671 2.488222 0.000000 3.047182 4.204079 2.438420 6.700498 7.304450 3.750703 2.423521 5.709584 8.158961 4.319005 4.492342 5.211285 6.015398 6.693205 6.578251 2.582106 2.945619 1.500102 1.545590 0.000000 4.009143 6.138400 6.635051 6.731476 3.628320 5.743698 6.351530 1.467921 5.597978 3.745209 4.989214 2.469501 5.392645 4.606562 3.175409 5.372176 6.330893 5.960711 7.283090 6.477937 0.000000 6.707795 6.181452 7.568728 4.006814 3.638154 8.041155 9.837168 5.592416 1.498996 5.391649 5.007383 4.677937 3.810071 2.558910 3.231107 7.647523 7.361003 8.932867 8.895427 9.158951 5.950944 0.000000 4.728547 4.641174 2.380450 6.523432 8.396925 5.571634 4.859259 7.319581 8.432734 5.549875 5.009657 6.392397 6.340383 7.073732 7.450796 4.328342 3.684949 3.851578 1.519538 2.549515 8.041712 9.313097 0.000000 4.985502 3.052437 4.228059 0.969681 4.810531 5.884142 7.573069 5.940112 3.238958 4.039196 2.614103 4.529653 1.966369 2.713395 4.127012 5.256251 4.225519 6.480825 5.626743 6.461234 6.904984 4.226465 5.978338 0.000000 4.090098 4.951907 6.445138 5.003198 0.980267 4.962233 6.752094 2.083848 3.695180 2.992465 3.962206 2.347237 3.679175 3.165070 1.907518 5.073058 5.675656 6.292945 7.493864 7.132441 3.026948 4.520525 8.498399 5.561102 0.000000 2.743294 3.884587 4.233396 6.493557 5.812868 0.976076 2.058704 4.635059 7.523044 3.533931 4.360846 4.714784 5.480623 6.335399 5.864371 1.898104 3.163261 2.296229 4.418844 3.782718 5.852931 8.798458 5.907606 6.808179 5.399205 0.000000 2.397804 4.737482 5.310244 6.058366 3.477349 3.758850 4.538327 1.016760 5.674460 2.430687 3.932055 2.026713 4.665672 4.488290 3.273358 3.569100 4.738647 4.238410 5.907834 5.074520 2.040285 6.493403 6.947742 6.324134 2.793311 3.821503 0.000000 5.754159 5.078530 6.900764 3.307816 2.209294 6.594756 8.717377 4.742570 1.028080 4.323708 4.109973 3.973214 2.774862 2.060023 2.533588 6.508993 6.326031 7.943447 8.259639 8.470407 5.518661 2.084755 8.989066 3.955191 3.176529 7.361388 5.521611 0.000000 6.003736 4.712158 6.410414 2.194734 3.522775 6.887343 8.944242 5.671776 1.029481 4.644283 3.873777 4.553814 2.401335 2.048739 3.324359 6.604935 6.044302 8.017148 7.827792 8.320709 6.489160 2.085520 8.368692 2.702832 4.491107 7.759877 6.366766 1.660236 0.000000 2.065284 2.641560 4.138107 4.012231 2.729425 2.533793 4.603516 2.608041 4.371198 1.096720 2.143906 2.154653 2.700369 3.271708 2.798490 2.605116 3.153058 4.020139 5.158381 4.951159 4.062261 5.629605 6.345626 4.486995 2.610508 3.204301 2.537320 4.192276 4.738217 0.000000 2.678078 2.073609 2.497049 2.804349 4.274180 4.207400 5.385379 4.163795 4.116839 2.161738 1.098366 2.790008 2.170107 2.727773 3.303452 3.223862 2.643645 4.262608 3.790940 4.215571 5.116874 5.104541 4.356401 2.532756 4.638637 4.974301 4.313865 4.646805 4.198367 3.058049 0.000000 2.611345 4.105852 4.426857 4.624510 3.367133 4.794573 5.597725 2.146256 4.282727 2.152648 2.815735 1.101779 3.454196 2.882677 2.177962 3.975004 4.403668 4.759392 5.293247 4.926366 2.618448 4.866893 5.888439 4.575169 3.358434 5.237636 2.593717 4.599860 4.927374 3.057377 2.615258 0.000000 3.999446 2.643321 4.750125 2.004881 2.691672 4.353663 6.635390 4.315415 2.672910 2.686794 2.140796 3.329402 1.094911 2.166796 2.817679 4.322778 3.940791 5.841851 6.110721 6.459044 5.571557 4.158651 7.039743 2.820726 3.340376 5.241459 4.673715 2.588513 2.629018 2.432551 3.061173 4.046716 0.000000 4.478676 4.074211 5.047225 2.691687 3.318720 6.099676 7.570727 4.249169 2.103333 3.367522 2.766702 2.902496 2.169759 1.093266 2.169144 5.405853 5.051123 6.557628 6.319613 6.607936 4.840283 2.638713 6.697491 2.574195 4.025357 6.857950 4.928459 2.923535 2.496066 3.999230 2.559063 2.798352 3.067345 0.000000 4.548369 5.281059 6.340545 4.585050 2.076682 6.228225 7.626833 2.754376 2.795115 3.455833 3.899355 2.164062 3.503083 2.157755 1.099167 5.791886 6.069455 6.877160 7.441114 7.236121 2.961801 2.994419 8.050672 4.794160 2.435951 6.765568 3.723195 2.924994 3.755894 3.818565 4.030603 2.422394 3.838455 2.424948 0.000000 3.371627 2.007558 2.081740 4.755494 6.361047 2.543853 3.717456 6.015274 6.852257 3.752638 3.281664 5.234981 4.406334 5.715944 6.056586 2.174684 1.097468 2.929427 2.695829 3.400893 7.297165 8.184141 4.016242 4.828149 6.448430 3.251608 5.585178 7.019222 6.692839 3.861752 3.645580 5.478156 4.498620 5.985757 7.045512 0.000000 4.226378 3.881460 2.070627 6.400391 8.070887 4.119836 3.568233 7.103677 8.480511 5.129465 4.743408 6.349413 6.112363 7.165028 7.446885 3.224346 2.608549 2.752335 1.100493 2.168955 8.104510 9.620529 2.154928 6.139040 8.084749 4.408426 6.562553 8.827696 8.378638 5.601239 4.556807 6.199890 6.504975 7.113315 8.259541 2.432536 0.000000 4.027072 5.236214 3.394601 7.769605 8.324184 4.506347 2.590293 6.574563 9.245080 5.358746 5.583341 6.198973 7.106058 7.773127 7.610347 3.505069 3.919629 2.134747 2.198844 1.092274 7.244974 10.225032 2.856804 7.508191 8.095799 4.355277 5.866801 9.551242 9.411563 5.945069 5.290364 5.880970 7.531495 7.664942 8.231759 4.193020 2.514407 0.000000 2.828629 4.386182 2.695612 6.576342 6.928926 4.193151 3.047665 5.174027 7.756994 4.057989 4.319783 4.659720 5.816566 6.255486 6.058673 2.908225 3.355194 2.118059 2.157701 1.097174 5.762398 8.622577 2.746928 6.276637 6.756136 4.263265 4.630462 8.123402 8.010020 4.857168 3.877027 4.194416 6.371422 6.062401 6.587025 4.067379 3.063450 1.782606 0.000000 3.987018 6.265234 6.388500 6.969723 4.427300 5.984340 6.212127 2.153931 6.055773 3.981408 5.110135 2.750508 5.702007 4.926581 3.675793 5.383656 6.309139 5.756868 6.904699 6.044718 1.100346 6.335440 7.507588 6.994121 3.948939 6.065203 2.481754 6.144540 6.901843 4.536471 5.014354 2.449963 6.057714 4.932623 3.403887 7.322906 7.805544 6.747683 5.205384 0.000000 4.602676 6.892723 7.388600 7.659192 4.268315 6.068955 6.529661 2.093576 6.491845 4.487224 5.852850 3.391824 6.283338 5.574314 4.091506 5.865529 6.992570 6.337004 7.932037 6.981179 1.092422 6.855231 8.768230 7.891404 3.494882 6.024084 2.338585 6.292937 7.395360 4.629300 6.063928 3.643941 6.336538 5.890434 3.907253 7.892897 8.695373 7.655733 6.322414 1.781015 0.000000 4.776226 6.566830 7.235283 6.690417 3.389703 6.518332 7.343794 2.113121 5.140452 4.238074 5.301135 2.788908 5.419838 4.375096 2.942126 6.154634 6.951682 6.875817 8.010133 7.338506 1.093726 5.266673 8.694004 6.878288 2.945861 6.727498 2.946003 5.056894 6.105261 4.533397 5.412820 2.930672 5.612605 4.587890 2.396329 7.938700 8.858433 8.157657 6.592265 1.776017 1.764280 0.000000 6.857057 6.247891 7.385317 3.983557 4.400921 8.347497 9.980272 6.024650 2.114419 5.640235 5.070044 4.954075 3.998426 2.798721 3.693001 7.790183 7.376364 8.992739 8.683587 9.040309 6.320710 1.088508 8.928917 3.952307 5.258741 9.123764 6.889678 2.967667 2.414861 6.053510 4.944859 4.917550 4.583857 2.445389 3.417737 8.226550 9.453738 10.089030 8.460172 6.528177 7.302566 5.680087 0.000000 6.630216 6.558775 7.854662 4.748031 3.362970 8.097921 9.769546 5.092250 2.121486 5.366858 5.275030 4.389563 4.259796 2.815736 2.947958 7.711122 7.635246 8.929845 9.111754 9.195981 5.237635 1.088112 9.562944 4.967347 4.105231 8.769504 6.059726 2.424200 2.973708 5.611712 5.366894 4.568344 4.568392 2.917226 2.391986 8.523531 9.892120 10.236415 8.582207 5.657303 6.091786 4.435581 1.789440 0.000000 7.640801 6.923510 8.454723 4.543281 4.266474 8.802298 10.737686 6.475926 2.107954 6.277582 5.856389 5.639747 4.524833 3.463899 4.137524 8.511397 8.176181 9.854880 9.816717 10.133568 6.851923 1.088748 10.254719 4.852419 5.165228 9.580283 7.380651 2.396207 2.398355 6.392727 6.036592 5.912582 4.709021 3.651092 3.935389 8.928494 10.489262 11.209593 9.642093 7.313293 7.693293 6.118176 1.787724 1.783667 0.000000 5.455302 5.609146 3.338945 7.607566 9.332719 6.173195 5.022175 8.058401 9.490511 6.426783 6.018451 7.248723 7.390656 8.107116 8.397055 4.986826 4.525907 4.200782 2.157657 2.801741 8.712205 10.357753 1.093280 7.071069 9.366607 6.367656 7.601059 10.029329 9.450465 7.195110 5.393665 6.721771 8.056865 7.730367 8.972042 4.735709 2.498112 2.671924 3.096842 8.116389 9.365539 9.429352 9.970249 10.568232 11.314623 0.000000 4.585813 4.791066 2.643587 6.374124 8.053933 5.870157 5.206242 6.900748 8.022993 5.336787 4.839796 5.940143 6.131904 6.642350 6.980264 4.525906 4.011571 4.138917 2.160295 2.798553 7.471406 8.765903 1.094227 5.758438 8.168661 6.221259 6.623716 8.640591 8.037064 6.257721 4.017308 5.284158 6.937991 6.143402 7.458131 4.585981 3.067469 3.215665 2.545102 6.848388 8.248346 8.065669 8.322243 8.955722 9.747449 1.776689 0.000000 5.360362 4.687416 2.623367 6.302751 8.712031 6.050578 5.670062 7.944741 8.446274 5.981971 5.181469 6.888064 6.359250 7.193239 7.779263 4.882710 3.917113 4.638785 2.156239 3.495114 8.737544 9.334578 1.092902 5.696856 8.921266 6.502327 7.649708 9.051956 8.252833 6.740589 4.526546 6.422438 7.078964 6.789894 8.411204 4.108902 2.482103 3.848379 3.749427 8.256960 9.524236 9.311570 8.894290 9.702210 10.217251 1.774862 1.777596 0.000000 0.4161473 0.1762726 0.1470250 1 -1184.48193522 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 1.10D+02 1.54D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 1.23D+01 4.81D-01. 144 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 1.30D-01 2.87D-02. 144 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 4.72D-04 1.51D-03. 144 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 6.38D-07 5.30D-05. 92 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 6.55D-10 1.84D-06. 6 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 5.69D-13 8.27D-08. 3 vectors produced by pass 7 Test12= 3.39D-14 1.00D-09 XBig12= 5.73D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 821 with 147 vectors. Isotropic polarizability for W= 0.000000 224.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8334.799S 2021-10-16T14:48:43.000 -19.17120 -19.16757 -14.47411 -14.34441 -10.30992 -10.30626 -10.30266 -10.27505 -10.27431 -10.26935 -10.26345 -10.26123 -10.25952 -10.25666 -10.24192 -10.21108 -10.20712 -10.18551 -1.11546 -1.08529 -1.06447 -1.06395 -1.04979 -1.03393 -1.02625 -1.01746 -0.92295 -0.84765 -0.81033 -0.79406 -0.76082 -0.75120 -0.73166 -0.70521 -0.68258 -0.67903 -0.64755 -0.62975 -0.62493 -0.60415 -0.58982 -0.57633 -0.56727 -0.54808 -0.54521 -0.52960 -0.52521 -0.52231 -0.51680 -0.50617 -0.49714 -0.48842 -0.47856 -0.46993 -0.45961 -0.45066 -0.44838 -0.44203 -0.43684 -0.43262 -0.42896 -0.42440 -0.41633 -0.40776 -0.40698 -0.39701 -0.39514 -0.39219 -0.38952 -0.38011 -0.37588 -0.37275 -0.36662 -0.35922 -0.34243 -0.34153 -0.33265 -0.31360 -0.30547 -0.29179 -0.28581 -0.27972 -0.26699 -0.25287 -0.05243 0.03513 0.05720 0.06495 0.07273 0.08369 0.08609 0.09771 0.09923 0.10259 0.10937 0.11224 0.11547 0.12436 0.12603 0.13118 0.13870 0.14224 0.14362 0.14930 0.14994 0.15341 0.16060 0.16311 0.17019 0.17440 0.17518 0.17569 0.18171 0.18206 0.18782 0.19399 0.19927 0.20651 0.20939 0.21934 0.22810 0.23110 0.23672 0.23867 0.24602 0.25665 0.25869 0.26665 0.28107 0.28852 0.30694 0.31668 0.32297 0.34107 0.36180 0.45741 0.47839 0.48618 0.49318 0.49412 0.51451 0.51942 0.52241 0.52995 0.53624 0.54834 0.55047 0.55608 0.56584 0.57014 0.58297 0.58702 0.59602 0.59847 0.60118 0.61005 0.61936 0.62794 0.63146 0.63844 0.64728 0.65163 0.66911 0.67131 0.67491 0.68540 0.69417 0.70283 0.70799 0.72316 0.73596 0.73840 0.74466 0.75375 0.75819 0.76449 0.77436 0.78466 0.79186 0.79520 0.80259 0.81205 0.81759 0.82781 0.83185 0.84053 0.84469 0.85082 0.86228 0.86691 0.87020 0.87118 0.87926 0.88282 0.88753 0.89434 0.89716 0.90712 0.91806 0.92327 0.92647 0.94053 0.94724 0.96065 0.97247 0.97479 0.98155 0.99343 1.01142 1.01491 1.02842 1.03116 1.03763 1.04893 1.05858 1.06888 1.08671 1.09149 1.10311 1.10754 1.11130 1.13748 1.15122 1.15707 1.17278 1.18763 1.19313 1.19814 1.21808 1.22708 1.23188 1.24057 1.25698 1.27265 1.29089 1.31193 1.32240 1.33818 1.33971 1.36622 1.39243 1.40782 1.43005 1.43300 1.44501 1.45751 1.46913 1.47974 1.49552 1.51268 1.52411 1.53064 1.55604 1.56399 1.57079 1.58179 1.58769 1.59108 1.59691 1.61213 1.62156 1.63261 1.63752 1.67490 1.68849 1.69811 1.71102 1.71399 1.72382 1.73125 1.73884 1.74819 1.75996 1.76556 1.78880 1.79541 1.79912 1.81345 1.82066 1.82421 1.83319 1.83739 1.84573 1.85887 1.86211 1.87684 1.87996 1.88882 1.89672 1.90117 1.90736 1.91740 1.93324 1.94258 1.95894 1.96732 1.97550 1.97691 1.98347 1.99210 1.99303 1.99968 2.00215 2.01239 2.01818 2.03050 2.03365 2.03725 2.03944 2.04801 2.05325 2.06669 2.07350 2.07564 2.08401 2.08762 2.09457 2.10858 2.11250 2.12180 2.13086 2.14310 2.15594 2.16221 2.17233 2.18982 2.19352 2.21319 2.22130 2.23646 2.24596 2.25441 2.25532 2.25968 2.28797 2.30361 2.31456 2.31657 2.33149 2.34130 2.34736 2.35621 2.36278 2.36917 2.39012 2.39489 2.41891 2.42704 2.43482 2.44133 2.45207 2.46015 2.47416 2.47673 2.49444 2.50899 2.51733 2.52617 2.54837 2.55422 2.56813 2.57715 2.58440 2.61240 2.62357 2.62407 2.63403 2.64588 2.65381 2.66446 2.66772 2.68018 2.68780 2.69704 2.70836 2.71124 2.71746 2.72871 2.73151 2.73349 2.74597 2.75323 2.76208 2.77326 2.77730 2.79025 2.80126 2.80841 2.82035 2.82771 2.83323 2.85328 2.85774 2.87062 2.87813 2.88129 2.88741 2.89230 2.90246 2.91141 2.92835 2.93608 2.94210 2.94743 2.96075 2.98732 3.00320 3.01345 3.02495 3.04134 3.05185 3.05683 3.08595 3.12564 3.15962 3.16157 3.19255 3.20169 3.20889 3.23360 3.25117 3.26204 3.26951 3.28917 3.30948 3.33945 3.36198 3.38349 3.40625 3.42345 3.43563 3.44697 3.45162 3.45443 3.48256 3.49351 3.49540 3.49919 3.50564 3.51603 3.53107 3.53414 3.93455 3.97123 4.01483 4.07600 4.13042 4.16659 4.21778 4.23015 4.36247 4.38014 4.41563 4.45194 4.47136 4.48454 4.54156 4.56442 4.58974 4.71454 4.76081 4.80392 4.83671 4.88743 5.02608 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 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.551295 -0.533014 -0.514209 -0.564511 -0.582642 -0.563154 -0.476921 -0.549057 -0.483915 0.170578 0.144015 0.022257 0.147853 -0.013465 0.183471 0.424242 0.407101 0.413666 0.144272 -0.237499 -0.183512 -0.209446 -0.329803 0.344498 0.340370 0.334035 0.278556 0.369639 0.364760 0.127909 0.131704 0.120260 0.151365 0.179838 0.128674 0.124382 0.118809 0.144791 0.162736 0.112314 0.129023 0.128672 0.189703 0.187956 0.186970 0.127706 0.124427 0.125888 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O N N C C C C C C C C C C C C C C -0.551295 -0.533014 -0.514209 -0.220013 -0.242271 -0.229119 -0.476921 -0.270501 0.250484 0.298487 0.275718 0.142517 0.299218 0.166373 0.312145 0.424242 0.531484 0.413666 0.263081 0.070028 0.186498 0.355184 0.048218 1.00000 245.654 8.822 222.227 -1.274 8.027 204.505 247.807 13.066 244.678 -0.688 10.061 238.394 -5.0163 -0.0003 0.0006 0.0009 4.4177 11.0584 34.0538 41.6756 72.1810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9602 41.5896 72.1753 78.2858 92.7803 98.4550 112.5594 116.0354 126.9004 170.7156 175.0640 182.8875 198.5003 209.3173 237.9874 249.0260 258.9133 260.8791 283.4413 297.2372 302.3595 313.7874 321.8837 347.1938 372.7350 383.7404 396.5640 413.7576 432.4025 457.0195 470.1878 479.3258 486.9551 514.8622 535.1620 555.8920 572.4577 595.3278 613.0539 629.8792 659.9677 685.4847 724.8766 758.5415 811.9473 846.3649 855.0043 880.7315 913.6470 917.7679 928.4515 944.0916 960.7468 968.8863 1009.5300 1015.3737 1028.6146 1044.7587 1048.6965 1069.3937 1072.2628 1075.2680 1079.2247 1099.9994 1103.8896 1124.7794 1135.8800 1142.2288 1146.0783 1156.6449 1161.7386 1163.8719 1182.4809 1186.1712 1195.6298 1216.1033 1225.2061 1239.9148 1248.2602 1281.4632 1292.8466 1302.1150 1305.2366 1334.3426 1340.3402 1347.8777 1357.8012 1372.2279 1375.3147 1385.0951 1387.2414 1395.5358 1403.1940 1414.7204 1420.5752 1423.2129 1424.3605 1436.1501 1438.6737 1448.2228 1451.4686 1452.4513 1471.9817 1473.4562 1489.6595 1492.9166 1502.8365 1502.9376 1503.8072 1509.0466 1524.7275 1648.8523 1804.9804 2996.0209 3002.4139 3007.0047 3020.4055 3041.0885 3052.8473 3056.7575 3058.7906 3061.4867 3087.0277 3095.7813 3106.0639 3113.9467 3133.8507 3136.4533 3137.5793 3141.7423 3206.0141 3211.8764 3371.5584 3438.1143 3535.0666 3575.9404 3660.7039 3777.1509 4.3226 4.1612 4.5228 3.9663 4.6917 3.4520 4.7844 2.9711 2.5125 1.3987 3.8250 2.6422 2.3137 2.4374 1.2768 2.5563 2.5624 2.5368 3.9236 3.8641 3.2568 4.8975 4.5295 5.4376 4.0334 3.8556 1.8253 2.3580 4.8772 4.6953 2.0196 1.6093 2.8277 4.2118 4.1595 4.7474 2.4231 1.5284 2.8004 4.0576 4.0716 2.9218 4.4189 4.6633 1.5735 2.7982 2.1785 2.7310 2.3239 2.4094 2.1625 2.1477 2.7033 3.8182 2.8719 3.2234 3.4866 2.7365 3.1724 2.8739 4.5056 6.5810 3.3589 2.4873 2.4331 2.6239 2.7326 2.7294 2.0272 2.1399 2.7478 2.1529 2.1846 2.9897 1.6404 1.6395 1.6739 1.3426 1.5520 1.6547 1.3903 1.3190 1.6807 1.2575 1.2651 1.5585 1.2952 1.2581 1.2595 1.3399 1.3717 1.2945 1.3434 1.3522 1.3841 1.3729 1.3936 1.3703 1.5377 1.4858 1.1099 1.2600 1.1659 1.1839 1.0459 1.1764 1.0407 1.0519 1.0688 1.0375 1.0803 1.0702 11.9326 1.0830 1.0510 1.0841 1.0845 1.0832 1.0858 1.0429 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