Gaussian 16 GINC-ART GMALLOCI Geom opt 6-31G** ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (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 2 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;49/rA:49nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/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;.5811,-2.9698,.8829;1.7556,-2.8912,-.4113;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 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 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 28 14 22 29 30 11 12 31 13 32 15 33 14 34 15 35 36 17 18 37 20 20 23 38 39 40 41 42 43 44 45 46 47 48 49 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 1.01 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|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 10 11 17 13 15 16 12 12 12 21 21 27 14 14 14 22 22 29 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 39 8 8 8 41 41 42 9 9 9 44 44 45 19 19 19 47 47 48 1 2 3 4 5 6 8 8 8 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 28 27 28 28 22 29 30 29 30 30 11 12 31 12 31 31 10 13 32 13 32 32 10 15 33 15 33 33 11 14 34 14 34 34 13 15 35 15 35 35 12 14 36 14 36 36 6 17 18 17 18 18 3 16 37 16 37 37 16 20 20 20 23 38 23 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.3694 111.4448 112.4699 109.4713 109.471 109.471 110.5793 106.6948 106.6953 106.3879 106.3879 120.0 110.5914 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|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 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 28 28 28 12 12 12 27 27 27 28 28 28 22 22 22 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 1 1 1 12 12 12 31 31 31 1 1 1 11 11 11 31 31 31 2 2 2 10 10 10 32 32 32 8 8 8 10 10 10 33 33 33 4 4 4 11 11 11 34 34 34 9 9 9 13 13 13 35 35 35 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 38 38 38 3 3 3 20 20 20 38 38 38 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 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 12 12 12 21 21 21 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 31 6 17 18 10 13 32 3 16 37 2 16 37 20 23 38 11 14 34 12 14 36 1 17 18 10 15 33 10 15 33 10 15 33 41 42 43 41 42 43 41 42 43 13 15 35 13 15 35 13 15 35 44 45 46 44 45 46 44 45 46 2 13 32 2 13 32 2 13 32 8 15 33 8 15 33 8 15 33 4 14 34 4 14 34 4 14 34 5 14 36 5 14 36 5 14 36 9 15 35 9 15 35 9 15 35 5 12 36 5 12 36 5 12 36 2 3 37 2 3 37 2 3 37 7 20 7 20 7 20 19 39 40 19 39 40 18 39 40 18 39 40 18 39 40 47 48 49 47 48 49 47 48 49 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 -64.2754 173.4357 54.46 65.1392 -57.1497 -176.1254 68.4792 -171.521 -51.5208 -47.0054 72.9944 -167.0054 -176.0356 -56.0358 63.9644 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00218 0.00353 0.00428 0.00669 0.00733 0.00801 0.00866 0.00896 0.00960 0.01040 0.01140 0.01370 0.01547 0.01880 0.02043 0.02271 0.02326 0.03560 0.03627 0.03745 0.03808 0.03941 0.04190 0.04364 0.04414 0.04566 0.04593 0.04706 0.04767 0.04987 0.05074 0.05148 0.05321 0.05410 0.05593 0.05642 0.05717 0.05765 0.05930 0.05988 0.06195 0.06287 0.06306 0.06438 0.06453 0.06479 0.06836 0.06981 0.07279 0.07512 0.07995 0.08131 0.08761 0.09033 0.09197 0.09399 0.10133 0.10513 0.10733 0.11125 0.11420 0.12481 0.12592 0.13057 0.14527 0.15300 0.15595 0.15763 0.15797 0.15973 0.15997 0.16027 0.16035 0.16111 0.16243 0.16413 0.16581 0.16807 0.16935 0.17255 0.17965 0.18681 0.18972 0.19415 0.20606 0.21412 0.22369 0.23365 0.24207 0.25395 0.26849 0.27110 0.28463 0.29030 0.29297 0.29633 0.30044 0.30384 0.31322 0.31723 0.34521 0.34653 0.34730 0.34788 0.34800 0.34805 0.34810 0.34813 0.34814 0.34815 0.34822 0.34824 0.34828 0.34834 0.34847 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1.86504 1.92239 1.87831 1.90420 1.94707 1.89227 1.91935 1.88951 1.90651 1.91295 1.89667 1.91971 1.93774 1.87697 1.92792 1.86444 1.93624 1.92335 1.93281 2.01797 1.92098 1.83429 1.88838 1.89177 1.90789 1.85832 1.92935 1.85958 1.98458 1.91029 1.91690 1.90048 1.90284 1.93922 1.89944 1.90910 1.91230 1.95901 1.90341 1.80997 1.91277 1.93186 1.94521 1.88575 1.94645 1.85065 1.93044 1.95091 1.89865 2.05842 2.20212 2.02238 1.91329 1.87115 1.89535 1.96493 1.90309 1.91476 1.91522 1.91615 1.88970 1.95031 1.89005 1.90119 1.89158 1.88014 1.90933 1.92906 1.93242 1.92024 1.89244 1.91145 1.88145 1.93032 1.92723 1.92004 1.92357 1.92769 1.92267 1.89614 1.89470 1.89841 1.05342 -3.10370 -1.02170 1.15557 -0.96747 -3.04178 1.01967 3.08222 -1.07436 1.14868 -0.97645 -3.04051 3.08845 -1.05975 1.05871 1.14202 -3.00322 -0.93556 0.83038 -1.31545 2.91530 -2.10432 2.10876 -0.00053 1.60619 -2.55932 -0.40691 -2.77647 1.39142 -0.71194 -0.64778 -2.76307 1.41676 1.34049 -0.77480 -2.87816 1.04403 3.13163 -1.06455 -1.05983 1.02777 3.11478 -3.09633 -1.00873 1.07828 2.72335 -1.39637 0.68566 -1.38415 0.77932 2.86134 0.60136 2.76483 -1.43633 -1.04202 1.06578 -3.12866 3.08653 -1.08885 0.99989 1.04081 -3.13457 -1.04582 -1.04002 -3.10884 1.04976 -3.12475 1.08962 -1.03496 1.04238 -1.02644 3.13216 1.03248 -3.14064 -0.99365 -3.14006 -1.02999 1.11700 -1.03983 1.07024 -3.06596 1.01703 -3.10321 -1.03611 3.07509 -1.04515 1.02195 -1.09456 1.06839 3.13549 0.93013 3.00238 -1.19209 -1.14957 0.92267 3.01139 2.99209 -1.21885 0.86987 -0.91832 -3.04716 1.08525 -3.13844 1.01591 -1.13487 1.08794 -1.04090 3.09151 -0.96133 -3.03210 1.16436 1.12766 -0.94310 -3.02983 -3.00836 1.20406 -0.88267 0.91754 -1.18152 2.95260 -1.23331 2.95081 0.80175 2.90535 0.80629 -1.34277 -1.84670 1.31818 0.25761 -2.86070 2.39117 -0.72714 -2.32094 -0.17096 1.90262 0.79516 2.94515 -1.26446 -0.95232 -3.08206 1.10708 -3.03345 1.12000 -0.97405 1.12047 -1.00926 -3.10331 3.12221 -1.06567 1.03190 -1.05547 1.03983 3.13740 1.06717 -3.12071 -1.02315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000049 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.978004e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 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 28 14 22 29 30 11 12 31 13 32 15 33 14 34 15 35 36 17 18 37 20 20 23 38 39 40 41 42 43 44 45 46 47 48 49 1.4271 1.4435 1.4285 1.4059 1.4095 1.4384 1.4138 0.9699 1.4233 0.9679 1.3799 0.9768 1.2168 1.5077 1.5025 1.0288 1.0285 1.5047 1.5016 1.028 1.0313 1.5251 1.5257 1.0975 1.5252 1.0978 1.5461 1.0923 1.5505 1.0955 1.5443 1.0932 1.0933 1.5554 1.5482 1.0969 1.4997 1.5457 1.5191 1.0999 1.0921 1.0973 1.0883 1.0886 1.0879 1.0883 1.0879 1.0885 1.0932 1.0941 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 17 13 15 16 12 12 12 21 21 27 14 14 14 22 22 29 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 39 8 8 8 41 41 42 9 9 9 44 44 45 19 19 19 47 47 48 1 2 3 4 5 6 8 8 8 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 28 27 28 28 22 29 30 29 30 30 11 12 31 12 31 31 10 13 32 13 32 32 10 15 33 15 33 33 11 14 34 14 34 34 13 15 35 15 35 35 12 14 36 14 36 36 6 17 18 17 18 18 3 16 37 16 37 37 16 20 20 20 23 38 23 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.5795 113.0056 114.5527 109.9852 110.1229 105.8603 116.559 106.4356 107.5142 109.1281 110.1125 106.601 116.8379 107.8129 105.1962 110.1807 109.4276 106.8588 110.1448 107.6194 109.1028 111.5592 108.419 109.9706 108.2607 109.235 109.6042 108.6711 109.9914 111.0244 107.5424 110.4618 106.8246 110.9387 110.1999 110.7419 115.621 110.064 105.0973 108.1964 108.3905 109.3138 106.4739 110.5434 106.546 113.7078 109.4514 109.8299 108.8899 109.0244 111.1091 108.83 109.3832 109.5665 112.2429 109.0571 103.7038 109.594 110.6874 111.452 108.0456 111.5232 106.0343 110.606 111.7789 108.7847 117.9388 126.1718 115.8741 109.6237 107.2087 108.5954 112.5823 109.0392 109.7078 109.7343 109.7872 108.2717 111.7445 108.2923 108.9302 108.3795 107.7241 109.3964 110.5272 110.7195 110.0217 108.4286 109.5177 107.7993 110.5992 110.4224 110.01 110.2122 110.4485 110.1606 108.6408 108.5582 108.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 28 12 12 12 27 27 27 28 28 28 22 22 22 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 1 1 1 12 12 12 31 31 31 1 1 1 11 11 11 31 31 31 2 2 2 10 10 10 32 32 32 8 8 8 10 10 10 33 33 33 4 4 4 11 11 11 34 34 34 9 9 9 13 13 13 35 35 35 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 38 38 38 3 3 3 20 20 20 38 38 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 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 12 12 12 21 21 21 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 31 6 17 18 10 13 32 3 16 37 2 16 37 20 23 38 11 14 34 12 14 36 1 17 18 10 15 33 10 15 33 10 15 33 41 42 43 41 42 43 41 42 43 13 15 35 13 15 35 13 15 35 44 45 46 44 45 46 44 45 46 2 13 32 2 13 32 2 13 32 8 15 33 8 15 33 8 15 33 4 14 34 4 14 34 4 14 34 5 14 36 5 14 36 5 14 36 9 15 35 9 15 35 9 15 35 5 12 36 5 12 36 5 12 36 2 3 37 2 3 37 2 3 37 7 20 7 20 7 20 19 39 40 19 39 40 18 39 40 18 39 40 18 39 40 47 48 49 47 48 49 47 48 60.3569 -177.8283 -58.5386 66.2088 -55.4323 -174.2811 58.4225 176.598 -61.5564 65.8147 -55.9466 -174.2086 176.9548 -60.7195 60.6592 65.4331 -172.0719 -53.6034 47.5775 -75.3693 167.0351 -120.5681 120.823 -0.0304 92.0283 -146.638 -23.3138 -159.0797 79.7229 -40.7906 -37.1144 -158.3119 81.1746 76.8048 -44.3926 -164.9061 59.8181 179.4289 -60.9941 -60.724 58.8867 178.4637 -177.4067 -57.7959 61.781 156.0368 -80.0056 39.2856 -79.3058 44.6518 163.943 34.4557 158.4133 -82.2955 -59.7038 61.0644 -179.2594 176.845 -62.3868 57.2894 59.6339 -179.5979 -59.9217 -59.5889 -178.1232 60.1472 -179.0352 62.4305 -59.2991 59.7238 -58.8105 179.4599 59.1566 -179.9454 -56.932 -179.9122 -59.0142 63.9992 -59.5779 61.3202 -175.6665 58.2713 -177.8006 -59.3646 176.1896 -59.8824 58.5536 -62.7135 61.2146 179.6505 53.2924 172.0232 -68.302 -65.8661 52.8647 172.5395 171.4339 -69.8353 49.8394 -52.6159 -174.5894 62.1801 -179.8194 58.2071 -65.0234 62.334 -59.6395 177.13 -55.0796 -173.726 66.7133 64.6108 -54.0355 -173.5962 -172.3657 68.9879 -50.5728 52.5714 -67.6961 169.1716 -70.663 169.0695 45.9372 166.4647 46.1971 -76.9351 -105.808 75.5261 14.7599 -163.906 137.0042 -41.6617 -132.9809 -9.7961 109.0112 45.5591 168.7438 -72.4489 -54.5637 -176.5881 63.4315 -173.8035 64.1721 -55.8083 64.1989 -57.8255 -177.8059 178.8893 -61.0584 59.123 -60.4745 59.5778 179.7592 61.144 -178.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1589999999998 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0.18120 0.18678 0.19126 0.19303 0.20215 0.20401 0.21493 0.22538 0.23095 0.23723 0.24217 0.24661 0.26278 0.27518 0.28889 0.29441 0.30992 0.32268 0.35561 0.44323 0.44495 0.46022 0.47130 0.48240 0.48669 0.49095 0.49424 0.50812 0.52290 0.52563 0.53612 0.54442 0.54887 0.55018 0.55681 0.56094 0.56712 0.58436 0.58802 0.59204 0.59915 0.60616 0.61612 0.61984 0.62361 0.63891 0.65130 0.65389 0.65673 0.66461 0.67761 0.68890 0.69891 0.71285 0.71553 0.72298 0.73145 0.73727 0.74179 0.75226 0.75495 0.75886 0.77156 0.77747 0.78456 0.79763 0.79938 0.80777 0.81519 0.82113 0.83316 0.83557 0.84314 0.84667 0.85756 0.86008 0.86406 0.86575 0.87172 0.87370 0.88004 0.88235 0.89188 0.90400 0.90675 0.91299 0.92294 0.93514 0.94030 0.94445 0.96147 0.97086 0.97585 0.98192 0.98499 0.99046 1.01002 1.02410 1.03419 1.03966 1.06676 1.06826 1.08443 1.08518 1.09371 1.10423 1.11866 1.13064 1.13885 1.14985 1.16596 1.17066 1.18033 1.19363 1.19931 1.21057 1.22411 1.23813 1.25630 1.27791 1.29665 1.30761 1.32691 1.32931 1.33957 1.37049 1.37987 1.38802 1.41271 1.43607 1.44662 1.46442 1.47721 1.49186 1.49622 1.51297 1.52105 1.53281 1.53844 1.55436 1.56810 1.57477 1.57592 1.59365 1.60161 1.61597 1.61826 1.62424 1.63550 1.66216 1.68310 1.68845 1.69663 1.70423 1.71638 1.72042 1.72971 1.74356 1.74879 1.75654 1.77280 1.77838 1.78537 1.79538 1.80730 1.81283 1.82177 1.82477 1.83304 1.84023 1.85031 1.85743 1.86713 1.87132 1.88208 1.88735 1.89621 1.89896 1.92103 1.93434 1.95085 1.95635 1.95888 1.96839 1.97441 1.98098 1.98630 1.99021 1.99170 1.99654 2.00035 2.01098 2.01355 2.01937 2.02875 2.03215 2.03543 2.04743 2.05550 2.06061 2.06591 2.07489 2.08362 2.09345 2.10284 2.10841 2.12791 2.14009 2.14176 2.15364 2.16265 2.18132 2.18902 2.19351 2.20292 2.21487 2.22767 2.24278 2.24922 2.25568 2.26896 2.28021 2.29780 2.30784 2.31736 2.32823 2.34117 2.34412 2.34599 2.36248 2.37297 2.37979 2.38906 2.39942 2.42014 2.42902 2.43814 2.44452 2.45010 2.45817 2.46441 2.48738 2.50041 2.51462 2.51874 2.52856 2.54237 2.54513 2.56725 2.57562 2.58788 2.61182 2.62099 2.62351 2.62661 2.63344 2.64762 2.65291 2.66063 2.67313 2.67770 2.69118 2.70475 2.70671 2.72077 2.72720 2.72750 2.73961 2.74443 2.74914 2.76024 2.76741 2.77851 2.79566 2.79980 2.81334 2.82576 2.82783 2.83607 2.84617 2.85621 2.86280 2.87169 2.87740 2.88036 2.88913 2.89341 2.91054 2.91509 2.93113 2.93360 2.94460 2.95214 2.96884 2.98519 3.00567 3.01356 3.03631 3.04911 3.07169 3.11481 3.14312 3.14882 3.16650 3.18668 3.20367 3.22099 3.23482 3.24481 3.25132 3.26072 3.28111 3.28852 3.33653 3.34082 3.35994 3.39443 3.40775 3.41753 3.43363 3.44072 3.44821 3.45336 3.47967 3.48401 3.49191 3.49489 3.50948 3.51901 3.52648 3.91772 3.92844 4.01546 4.07311 4.10923 4.16064 4.18627 4.21747 4.35651 4.37630 4.40729 4.43205 4.44516 4.45471 4.52821 4.55923 4.58797 4.70534 4.74828 4.78370 4.80906 4.86883 5.01568 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 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 H -0.556202 -0.526126 -0.510995 -0.557744 -0.549377 -0.554655 -0.470570 -0.489175 -0.488290 0.166897 0.145440 -0.006157 0.148209 -0.006537 0.131618 0.422042 0.404502 0.417586 0.141896 -0.239030 -0.211423 -0.211337 -0.330058 0.350979 0.375512 0.339167 0.377474 0.367685 0.366330 0.372893 0.159487 0.148198 0.204401 0.164162 0.199110 0.183121 0.134514 0.123664 0.149912 0.165959 0.197146 0.194553 0.191643 0.195882 0.190347 0.193708 0.129835 0.125856 0.127948 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.8319 -5.9800 7.4777 26.6139 -5.4154 -82.9365 -121.8033 -7.3372 2.7766 -1.7299 64.6363 -12.8848 -51.7516 -7.3372 2.7766 -1.7299 422.9888 -98.8574 1.6191 121.8584 90.3949 40.1653 6.3504 -14.9420 36.8460 -0.6876 -3686.2224 -1729.1377 -942.7793 91.7577 -25.4166 -241.3663 -14.7277 59.4466 1.9169 -1092.6444 -1057.7303 -466.8159 8.4273 85.5034 -34.3843 0 -1184.9295375 6.201E-9 3.078E-6 48.0555319,-9.5795119,-38.4760201,-5.4550027,2.0643072,-1.2861337 C01 [X(C14H26N2O7)] 9.3010216 -2.2483499 2.8442368 0.000000574 -0.000001918 0.000001152 -0.000001548 -0.000003453 -0.000002192 -0.000002087 -0.000002959 -0.000002498 -0.000003146 0.000000399 -0.000004489 0.000000906 0.000000876 0.000001673 0.000000632 -0.000006384 0.000001091 0.000002534 -0.000005760 0.000003513 0.000002875 0.000001448 0.000004072 -0.000001666 0.000003285 -0.000002308 0.000000726 -0.000000896 0.000000731 -0.000000976 -0.000000512 -0.000001708 0.000001817 0.000001208 0.000002056 -0.000001778 -0.000000423 -0.000002489 -0.000000923 0.000002780 -0.000001473 0.000001141 0.000002664 0.000000483 0.000001866 -0.000003860 0.000002126 -0.000001737 -0.000004340 -0.000001363 0.000000035 -0.000006368 0.000002213 -0.000000197 -0.000004306 -0.000001876 0.000000213 -0.000002539 0.000000126 0.000003970 0.000003875 0.000005442 -0.000001895 0.000006345 -0.000003043 -0.000002350 -0.000001490 -0.000002506 -0.000003802 0.000001081 -0.000005472 0.000001677 0.000002203 0.000002280 0.000002142 -0.000006861 0.000003240 0.000003332 0.000000107 0.000005024 0.000003310 0.000000432 0.000004365 -0.000001129 0.000002546 -0.000001574 -0.000002715 0.000002634 -0.000004011 0.000000662 -0.000002462 0.000001291 -0.000001508 0.000000411 -0.000001877 0.000000864 0.000003127 0.000001286 -0.000001575 -0.000001388 -0.000002021 -0.000001446 0.000004349 -0.000002243 0.000001127 0.000004804 0.000001490 -0.000001666 -0.000006372 -0.000002052 -0.000001612 -0.000005579 -0.000002201 0.000001039 -0.000004190 0.000001909 0.000001099 -0.000001368 0.000001452 0.000003714 0.000004438 0.000005114 0.000005337 0.000003101 0.000007016 0.000003704 0.000005134 0.000005114 -0.000002343 0.000007295 -0.000003555 -0.000000437 0.000007102 -0.000000996 -0.000002162 0.000006607 -0.000003380 -0.000001722 -0.000002535 -0.000002260 -0.000001542 -0.000000001 -0.000002303 -0.000003331 -0.000002286 -0.000004371 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;49/rA:49nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8489,-1.096,.0518;-.5777,1.4546,-1.0832;-2.2451,1.4488,.4694;1.9226,2.8757,-.6808;3.2551,-1.1467,-1.0021;-1.7549,-1.0465,-2.1098;-3.7529,-2.0684,-.7343;1.3912,-2.6963,.4402;4.1915,1.4012,-.1717;.4294,-.5755,-.3111;.4267,.9458,-.204;1.4639,-1.2011,.6196;1.7905,1.4686,-.643;2.8668,.8583,.2914;2.8846,-.686,.2925;-1.8908,-.5955,-.8128;-1.8617,.9595,-.7956;-3.1909,-1.1446,-.1763;-3.5752,1.0805,.8748;-3.653,-.4507,1.0704;1.9417,-3.5347,1.5589;5.3012,1.4349,.8394;-3.8856,1.8479,2.1486;1.5783,3.2631,.139;4.0568,-1.6862,-.9468;-2.2851,-1.865,-2.1648;.3974,-2.9253,.3048;1.8684,-2.9259,-.4416;4.4807,.8623,-.9979;3.9926,2.3602,-.4948;.6467,-.8495,-1.3513;.2018,1.2491,.8269;1.2079,-.9949,1.6612;1.9731,1.1372,-1.6711;2.7174,1.2282,1.3092;3.5841,-1.0435,1.0528;-2.5163,1.3339,-1.5922;-4.2781,1.3772,.0824;-4.6651,-.7757,1.3209;-2.9771,-.7281,1.8891;1.3871,-3.303,2.4663;1.808,-4.5802,1.2863;2.9995,-3.3157,1.6878;4.9867,2.0573,1.6748;5.5171,.4231,1.1759;6.1783,1.862,.3566;-4.8981,1.6182,2.4907;-3.1795,1.5774,2.9394;-3.8153,2.9232,1.9671; 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 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;49/rA:49nO0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8489,-1.096,.0518;-.5777,1.4546,-1.0832;-2.2451,1.4488,.4694;1.9226,2.8757,-.6808;3.2551,-1.1467,-1.0021;-1.7549,-1.0465,-2.1098;-3.7529,-2.0684,-.7343;1.3912,-2.6963,.4402;4.1915,1.4012,-.1717;.4294,-.5755,-.3111;.4267,.9458,-.204;1.4639,-1.2011,.6196;1.7905,1.4686,-.643;2.8668,.8583,.2914;2.8846,-.686,.2925;-1.8908,-.5955,-.8128;-1.8617,.9595,-.7956;-3.1909,-1.1446,-.1763;-3.5752,1.0805,.8748;-3.653,-.4507,1.0704;1.9417,-3.5347,1.5589;5.3012,1.4349,.8394;-3.8855,1.8479,2.1486;1.5783,3.2631,.139;4.0568,-1.6862,-.9468;-2.2851,-1.865,-2.1648;.3974,-2.9253,.3048;1.8684,-2.9259,-.4416;4.4807,.8623,-.9979;3.9926,2.3602,-.4948;.6467,-.8495,-1.3513;.2018,1.2491,.8269;1.2079,-.9949,1.6612;1.9731,1.1372,-1.6711;2.7174,1.2282,1.3092;3.5841,-1.0435,1.0528;-2.5163,1.3339,-1.5922;-4.2781,1.3772,.0824;-4.6651,-.7757,1.3209;-2.9771,-.7281,1.8891;1.3871,-3.303,2.4663;1.808,-4.5802,1.2863;2.9995,-3.3157,1.6878;4.9867,2.0573,1.6748;5.5171,.4231,1.1759;6.1783,1.862,.3566;-4.8981,1.6182,2.4907;-3.1795,1.5774,2.9394;-3.8153,2.9232,1.9671; Geom opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 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 28 14 22 29 30 11 12 31 13 32 15 33 14 34 15 35 36 17 18 37 20 20 23 38 39 40 41 42 43 44 45 46 47 48 49 1.4271 1.4435 1.4285 1.4059 1.4095 1.4384 1.4138 0.9699 1.4233 0.9679 1.3799 0.9768 1.2168 1.5077 1.5025 1.0288 1.0285 1.5047 1.5016 1.028 1.0313 1.5251 1.5257 1.0975 1.5252 1.0978 1.5461 1.0923 1.5505 1.0955 1.5443 1.0932 1.0933 1.5554 1.5482 1.0969 1.4997 1.5457 1.5191 1.0999 1.0921 1.0973 1.0883 1.0886 1.0879 1.0883 1.0879 1.0885 1.0932 1.0941 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 17 13 15 16 12 12 12 21 21 27 14 14 14 22 22 29 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 39 8 8 8 41 41 42 9 9 9 44 44 45 19 19 19 47 47 48 1 2 3 4 5 6 8 8 8 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 28 27 28 28 22 29 30 29 30 30 11 12 31 12 31 31 10 13 32 13 32 32 10 15 33 15 33 33 11 14 34 14 34 34 13 15 35 15 35 35 12 14 36 14 36 36 6 17 18 17 18 18 3 16 37 16 37 37 16 20 20 20 23 38 23 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.5795 113.0056 114.5527 109.9852 110.1229 105.8603 116.559 106.4356 107.5142 109.1281 110.1125 106.601 116.8379 107.8129 105.1962 110.1807 109.4276 106.8588 110.1448 107.6194 109.1028 111.5592 108.419 109.9706 108.2607 109.235 109.6042 108.6711 109.9914 111.0244 107.5424 110.4618 106.8246 110.9387 110.1999 110.7419 115.621 110.064 105.0973 108.1964 108.3905 109.3138 106.4739 110.5434 106.546 113.7078 109.4514 109.8299 108.8899 109.0244 111.1091 108.83 109.3832 109.5665 112.2429 109.0571 103.7038 109.594 110.6874 111.452 108.0456 111.5232 106.0343 110.606 111.7789 108.7847 117.9388 126.1718 115.8741 109.6237 107.2087 108.5954 112.5823 109.0392 109.7078 109.7343 109.7872 108.2717 111.7445 108.2923 108.9302 108.3795 107.7241 109.3964 110.5272 110.7195 110.0217 108.4286 109.5177 107.7993 110.5992 110.4224 110.01 110.2122 110.4485 110.1606 108.6408 108.5582 108.7711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 28 28 28 12 12 12 27 27 27 28 28 28 22 22 22 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 1 1 1 12 12 12 31 31 31 1 1 1 11 11 11 31 31 31 2 2 2 10 10 10 32 32 32 8 8 8 10 10 10 33 33 33 4 4 4 11 11 11 34 34 34 9 9 9 13 13 13 35 35 35 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 38 38 38 3 3 3 20 20 20 38 38 38 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 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 12 12 12 21 21 21 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 31 6 17 18 10 13 32 3 16 37 2 16 37 20 23 38 11 14 34 12 14 36 1 17 18 10 15 33 10 15 33 10 15 33 41 42 43 41 42 43 41 42 43 13 15 35 13 15 35 13 15 35 44 45 46 44 45 46 44 45 46 2 13 32 2 13 32 2 13 32 8 15 33 8 15 33 8 15 33 4 14 34 4 14 34 4 14 34 5 14 36 5 14 36 5 14 36 9 15 35 9 15 35 9 15 35 5 12 36 5 12 36 5 12 36 2 3 37 2 3 37 2 3 37 7 20 7 20 7 20 19 39 40 19 39 40 18 39 40 18 39 40 18 39 40 47 48 49 47 48 49 47 48 49 60.3569 -177.8283 -58.5386 66.2088 -55.4323 -174.2811 58.4225 176.598 -61.5564 65.8147 -55.9466 -174.2086 176.9548 -60.7195 60.6592 65.4331 -172.0719 -53.6034 47.5775 -75.3693 167.0351 -120.5681 120.823 -0.0304 92.0283 -146.638 -23.3138 -159.0797 79.7229 -40.7906 -37.1144 -158.3119 81.1746 76.8048 -44.3926 -164.9061 59.8181 179.4289 -60.9941 -60.724 58.8867 178.4637 -177.4067 -57.7959 61.781 156.0368 -80.0056 39.2856 -79.3058 44.6518 163.943 34.4557 158.4133 -82.2955 -59.7038 61.0644 -179.2594 176.845 -62.3868 57.2894 59.6339 -179.5979 -59.9217 -59.5889 -178.1232 60.1472 -179.0352 62.4305 -59.2991 59.7238 -58.8105 179.4599 59.1566 -179.9454 -56.932 -179.9122 -59.0142 63.9992 -59.5779 61.3202 -175.6665 58.2713 -177.8006 -59.3646 176.1896 -59.8824 58.5536 -62.7135 61.2146 179.6505 53.2924 172.0232 -68.302 -65.8661 52.8647 172.5395 171.4339 -69.8353 49.8394 -52.6159 -174.5894 62.1801 -179.8194 58.2071 -65.0234 62.334 -59.6395 177.13 -55.0796 -173.726 66.7133 64.6108 -54.0355 -173.5962 -172.3657 68.9879 -50.5728 52.5714 -67.6961 169.1716 -70.663 169.0695 45.9372 166.4647 46.1971 -76.9351 -105.808 75.5261 14.7599 -163.906 137.0042 -41.6617 -132.9809 -9.7961 109.0112 45.5591 168.7438 -72.4489 -54.5637 -176.5881 63.4315 -173.8035 64.1721 -55.8083 64.1989 -57.8255 -177.8059 178.8893 -61.0584 59.123 -60.4745 59.5778 179.7592 61.144 -178.8036 -58.6222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00185 0.00213 0.00218 0.00252 0.00280 0.00385 0.00471 0.00539 0.00631 0.00706 0.00801 0.00936 0.01030 0.01125 0.01486 0.01627 0.01953 0.02031 0.02782 0.03131 0.03541 0.03680 0.03722 0.03903 0.04027 0.04188 0.04270 0.04355 0.04373 0.04457 0.04485 0.04553 0.04596 0.04731 0.04737 0.04839 0.04847 0.04877 0.04934 0.05022 0.05120 0.05233 0.05451 0.05694 0.05881 0.06067 0.06324 0.06408 0.06859 0.06989 0.07091 0.07096 0.07559 0.07661 0.07829 0.07964 0.08408 0.08935 0.09621 0.10227 0.10507 0.11020 0.11415 0.11958 0.12226 0.12364 0.12731 0.13303 0.13351 0.14137 0.14766 0.15310 0.15816 0.15960 0.16388 0.16615 0.17100 0.17257 0.17438 0.18011 0.18722 0.18736 0.18850 0.19073 0.19598 0.19734 0.20016 0.20666 0.21371 0.21685 0.22472 0.22836 0.23133 0.24007 0.24883 0.25140 0.25723 0.26665 0.27360 0.27528 0.28297 0.28899 0.29046 0.30191 0.30409 0.30989 0.31709 0.31821 0.32422 0.32686 0.32968 0.33312 0.33608 0.33701 0.33831 0.33979 0.34104 0.34359 0.34421 0.34716 0.34756 0.34932 0.35411 0.35552 0.35587 0.35624 0.35699 0.36135 0.36221 0.38757 0.38844 0.39173 0.40519 0.41343 0.42069 0.42167 0.42906 0.49301 0.51329 0.52386 0.85428 Angle between quadratic step and forces= 71.22 degrees. 1 2 0.00001533 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 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 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 2.69690 2.72782 2.69948 2.65679 2.66353 2.71826 2.67161 1.83290 2.68957 1.82916 2.60757 1.84581 2.29935 2.84908 2.83930 1.94420 1.94363 2.84344 2.83762 1.94260 1.94887 2.88197 2.88311 2.07395 2.88213 2.07456 2.92177 2.06406 2.93008 2.07016 2.91838 2.06582 2.06596 2.93932 2.92573 2.07288 2.83401 2.92089 2.87074 2.07860 2.06381 2.07367 2.05665 2.05720 2.05589 2.05662 2.05585 2.05699 2.06586 2.06762 2.06508 1.94743 1.97232 1.99932 1.91960 1.92201 1.84761 2.03434 1.85765 1.87648 1.90465 1.92183 1.86054 2.03921 1.88169 1.83602 1.92302 1.90987 1.86504 1.92239 1.87831 1.90420 1.94708 1.89227 1.91935 1.88951 1.90651 1.91295 1.89667 1.91971 1.93774 1.87697 1.92792 1.86444 1.93625 1.92335 1.93281 2.01797 1.92098 1.83429 1.88838 1.89177 1.90788 1.85832 1.92935 1.85958 1.98458 1.91029 1.91689 1.90049 1.90284 1.93922 1.89944 1.90910 1.91230 1.95901 1.90341 1.80997 1.91278 1.93186 1.94520 1.88575 1.94645 1.85065 1.93044 1.95091 1.89865 2.05842 2.20211 2.02238 1.91329 1.87114 1.89535 1.96493 1.90309 1.91476 1.91522 1.91615 1.88970 1.95031 1.89006 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4.918650 2.758949 4.138206 2.065003 4.399802 3.981657 2.566829 4.438452 5.397697 5.370281 6.885960 6.236780 2.092397 5.695697 7.912338 6.222925 2.565341 4.620168 1.649546 0.000000 5.774235 5.093700 6.908996 3.270879 2.353304 6.615342 8.743625 4.927161 1.027979 4.353393 4.131905 3.996887 2.780465 2.065714 2.571029 6.538830 6.346440 7.972291 8.273626 8.494647 5.684887 2.092034 8.992594 3.934603 2.584036 7.387559 5.719851 4.635064 0.000000 5.973597 4.696110 6.377207 2.141310 3.619285 6.873657 8.925339 5.762765 1.031299 4.620370 3.847132 4.507636 2.380310 2.034988 3.335663 6.591787 6.027027 7.999238 7.796428 8.294881 6.570675 2.085325 8.325528 2.654396 4.072094 7.749202 6.442127 5.697120 1.653855 0.000000 2.065519 2.622980 4.118283 3.994317 2.648352 2.526229 4.606858 2.678535 4.361482 1.097485 2.141965 2.162385 2.680245 3.247106 2.781543 2.606472 3.142262 4.024378 5.148328 4.950870 4.166156 5.628633 6.329837 4.472420 3.534439 3.207569 2.667193 2.575129 4.213631 4.714911 0.000000 2.684123 2.073196 2.480967 2.807135 4.290357 4.209834 5.392846 4.138916 4.115537 2.162361 1.097808 2.763975 2.175471 2.746179 3.350679 3.235813 2.640920 4.271665 3.781109 4.219984 5.142754 5.102756 4.337304 2.534572 5.159707 4.983212 4.211448 4.670821 4.667815 4.165428 3.057224 0.000000 2.613559 4.088967 4.394900 4.580093 3.362601 4.795918 5.612481 2.102227 4.242939 2.161372 2.802736 1.092255 3.423116 2.839427 2.186262 3.985239 4.390647 4.769517 5.272925 4.926761 2.645693 4.830552 5.853369 4.537062 3.923702 5.253162 2.494610 2.930262 4.607742 4.864038 3.067760 2.596854 0.000000 3.989897 2.636843 4.740495 2.001389 2.703139 4.342703 6.628762 4.414968 2.690543 2.676920 2.140193 3.312727 1.095481 2.174350 2.830293 4.320759 3.937522 5.840257 6.104785 6.456773 5.679854 4.179356 7.029854 2.819898 3.583027 5.233477 4.784447 4.246290 2.610922 2.637727 2.410081 3.064256 4.029285 0.000000 4.438615 4.078250 5.037874 2.703026 3.357236 6.071643 7.543702 4.232678 2.096669 3.333627 2.759828 2.819266 2.174420 1.093187 2.173811 5.391137 5.046821 6.537961 6.309293 6.592192 4.832103 2.634309 6.684856 2.609238 3.921359 6.830871 4.862343 4.587141 2.926788 2.482298 3.960133 2.561450 2.710049 3.073144 0.000000 4.544924 5.303177 6.366475 4.596376 2.083662 6.205402 7.620746 2.813519 2.800907 3.468605 3.937809 2.169731 3.521922 2.170500 1.093259 5.801404 6.089821 6.886382 7.469883 7.261332 3.026528 3.022646 8.084350 4.837964 2.152865 6.743529 3.775698 2.952991 2.939649 3.761258 3.800763 4.092307 2.453341 3.843238 2.444896 0.000000 3.374550 2.007927 2.082581 4.786549 6.309510 2.552280 3.720345 5.970090 6.856845 3.736888 3.277011 5.211569 4.412181 5.722900 6.066403 2.172875 1.096922 2.933133 2.696593 3.400975 7.314813 8.187512 4.016564 4.846027 7.262427 3.257985 5.498075 6.220503 7.038013 6.680000 3.850956 3.639675 5.465995 4.494371 5.985011 7.061375 0.000000 4.228187 3.880463 2.070769 6.424723 8.018445 4.128822 3.579782 6.990216 8.473474 5.111651 4.733233 6.317245 6.112535 7.166799 7.456878 3.223715 2.604682 2.758334 1.099950 2.169841 8.061809 9.609360 2.155140 6.152828 8.939501 4.419739 6.357754 7.521327 8.840260 8.348884 5.591793 4.543206 6.181869 6.496962 7.103824 8.283501 2.431169 0.000000 4.034414 5.240310 3.395575 7.793407 8.262127 4.506936 2.593628 6.414268 9.241509 5.353251 5.587039 6.183630 7.111169 7.775517 7.619862 3.504538 3.917834 2.133241 2.198309 1.092120 7.163607 10.219824 2.859361 7.529175 9.057698 4.359008 5.592951 7.100364 9.576311 9.385366 5.946558 5.294404 5.886865 7.528398 7.649577 8.257862 4.189816 2.513706 0.000000 2.835556 4.399539 2.700082 6.602941 6.882882 4.193646 3.046408 5.005513 7.756878 4.058116 4.332284 4.643045 5.828148 6.262583 6.075309 2.915151 3.361515 2.117816 2.158228 1.097340 5.672726 8.620322 2.743793 6.304286 7.644290 4.266793 4.327159 5.808657 8.153718 7.987247 4.862840 3.891422 4.199625 6.376418 6.048959 6.621765 4.072378 3.064199 1.781701 0.000000 3.962365 6.252526 6.305605 6.954686 4.490965 5.992034 6.179636 2.114981 6.078896 4.008759 5.109332 2.798940 5.709571 4.922968 3.717011 5.369177 6.274074 5.709692 6.809789 5.957063 1.088333 6.357217 7.377927 6.969013 4.624905 6.082728 2.407117 2.971442 6.238634 6.901283 4.598047 4.981401 2.451083 6.097252 4.862089 3.453955 7.294456 7.725432 6.657921 5.099935 0.000000 4.552160 6.908286 7.310516 7.711869 4.372644 6.059230 6.427703 2.106770 6.601795 4.526527 5.887736 3.461313 6.349079 5.629151 4.160678 5.827949 6.963420 6.239508 7.822500 6.849867 1.088624 6.970144 8.630143 7.930100 4.291689 6.002939 2.385754 2.392924 6.479311 7.490863 4.714192 6.063919 3.654426 6.439076 5.879126 3.964459 7.871564 8.601174 7.508327 6.172371 1.788984 0.000000 4.734306 6.575001 7.189670 6.715959 3.464942 6.494241 7.281295 2.127626 5.208459 4.255535 5.325311 2.823218 5.457532 4.403370 2.979175 6.129268 6.933718 6.819829 7.950775 7.269428 1.087931 5.346572 8.618523 6.906534 3.273227 6.698780 2.972574 2.442486 5.182936 6.161630 4.566632 5.422709 2.932046 5.671336 4.568353 2.430610 7.924731 8.807075 8.082786 6.515780 1.790494 1.783166 0.000000 6.828744 6.239524 7.356739 3.950615 4.519958 8.331010 9.960179 6.086794 2.114826 5.625285 5.055555 4.913347 3.991787 2.800977 3.722278 7.779838 7.362632 8.975088 8.654462 9.016586 6.368422 1.088317 8.887310 3.928088 4.663888 9.110741 6.911238 6.247815 2.971151 2.405617 6.036749 4.926128 4.857508 4.595993 2.443531 3.459692 8.215266 9.425207 10.065138 8.439511 6.505107 7.369631 5.728782 0.000000 6.640578 6.581320 7.861496 4.731099 3.510636 8.114019 9.787192 5.224469 2.128365 5.393754 5.299958 4.401806 4.276581 2.827683 2.990087 7.737571 7.656470 8.950761 9.121019 9.212211 5.347421 1.087909 9.559601 4.965429 3.329789 8.790313 6.179175 5.210079 2.447931 2.977846 5.632662 5.390374 4.562400 4.601631 2.916220 2.429526 8.545579 9.902149 10.253512 8.601434 5.710130 6.229156 4.536431 1.789162 0.000000 7.630514 6.919735 8.434330 4.496154 4.409465 8.802187 10.736255 6.610726 2.106887 6.279884 5.851073 5.628282 4.517415 3.460927 4.164753 8.515769 8.172184 9.854289 9.798515 10.124856 6.965590 1.088514 10.222199 4.813667 4.334691 9.585265 7.506015 6.491238 2.390808 2.398048 6.392794 6.026223 5.879535 4.724478 3.645192 3.956853 8.925961 10.471296 11.201191 9.637349 7.354144 7.839995 6.219785 1.787745 1.782930 0.000000 5.450852 5.609411 3.339562 7.626406 9.290803 6.176187 5.030189 7.897830 9.474002 6.406635 6.005584 7.205941 7.387858 8.106079 8.409005 4.985742 4.522506 4.202411 2.156481 2.801463 8.614152 10.333770 1.093206 7.083781 10.145237 6.374481 7.311877 8.662115 10.035190 9.407862 7.183045 5.377194 6.693265 8.047709 7.716480 9.005592 4.735426 2.498420 2.674614 3.091540 7.982708 9.210979 9.346701 9.928113 10.565702 11.282821 0.000000 4.573542 4.792239 2.643931 6.389268 8.022433 5.865918 5.207351 6.738099 8.002566 5.312678 4.825363 5.887526 6.127506 6.639755 6.992929 4.523433 4.008529 4.137260 2.160159 2.798353 7.366500 8.737966 1.094139 5.772354 8.838371 6.221152 6.325252 7.562470 8.642491 7.990257 6.240195 4.000475 5.243977 6.928161 6.127990 7.494950 4.586381 3.067489 3.219262 2.541534 6.700447 8.094605 7.980512 8.277372 8.948326 9.711867 1.776761 0.000000 5.349970 4.684326 2.623389 6.319559 8.681581 6.051867 5.676015 7.811407 8.426103 5.953846 5.159247 6.833441 6.352421 7.191798 7.792174 4.879843 3.912122 4.640138 2.155519 3.494834 8.661036 9.305742 1.092791 5.705062 9.576359 6.506980 7.396902 8.503935 9.047792 8.206094 6.719724 4.498873 6.377851 7.066225 6.780962 8.445210 4.108778 2.481196 3.849904 3.747099 8.128952 9.401313 9.243545 8.849230 9.693791 10.178024 1.774747 1.777873 0.000000 0.4088890 0.1763380 0.1471125 1 -1184.92953747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 1.07D+02 1.71D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 1.18D+01 5.44D-01. 147 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 1.19D-01 2.38D-02. 147 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 3.65D-04 1.32D-03. 147 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 4.72D-07 4.26D-05. 87 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 4.82D-10 1.40D-06. 6 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 4.20D-13 4.52D-08. 3 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 4.27D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 831 with 150 vectors. Isotropic polarizability for W= 0.000000 220.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8620.600S 2021-10-16T15:42:42.000 -19.18052 -19.17832 -14.48843 -14.48544 -10.32094 -10.31459 -10.31034 -10.30887 -10.29569 -10.29249 -10.28921 -10.28611 -10.27896 -10.26508 -10.26403 -10.26298 -10.21126 -10.18759 -1.12805 -1.09437 -1.09053 -1.07521 -1.07164 -1.04620 -1.04161 -1.03234 -1.02911 -0.87816 -0.81657 -0.81027 -0.79817 -0.76176 -0.75184 -0.73419 -0.71235 -0.70119 -0.67855 -0.65784 -0.63325 -0.63046 -0.61860 -0.60345 -0.59563 -0.58478 -0.57370 -0.55835 -0.55489 -0.54788 -0.53586 -0.53114 -0.52668 -0.51876 -0.51445 -0.49706 -0.48522 -0.47210 -0.46452 -0.46072 -0.45189 -0.44949 -0.44714 -0.44210 -0.44114 -0.43851 -0.43600 -0.43176 -0.41971 -0.41453 -0.40736 -0.40210 -0.39798 -0.39468 -0.38473 -0.38035 -0.36997 -0.35771 -0.34872 -0.34423 -0.34139 -0.32223 -0.31489 -0.29692 -0.28619 -0.27744 -0.05913 0.00569 0.03223 0.03426 0.05290 0.06180 0.06769 0.07951 0.08397 0.09087 0.09165 0.09600 0.09625 0.10494 0.10758 0.11031 0.11351 0.12141 0.12375 0.13148 0.13268 0.13697 0.13957 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1.21057 1.22411 1.23813 1.25630 1.27791 1.29665 1.30761 1.32691 1.32931 1.33957 1.37049 1.37987 1.38802 1.41271 1.43607 1.44662 1.46442 1.47721 1.49186 1.49622 1.51297 1.52105 1.53281 1.53844 1.55436 1.56810 1.57477 1.57592 1.59365 1.60161 1.61597 1.61826 1.62424 1.63550 1.66216 1.68310 1.68845 1.69663 1.70423 1.71638 1.72042 1.72971 1.74356 1.74879 1.75654 1.77280 1.77838 1.78537 1.79538 1.80730 1.81283 1.82177 1.82477 1.83304 1.84023 1.85031 1.85743 1.86713 1.87132 1.88208 1.88735 1.89621 1.89896 1.92103 1.93434 1.95085 1.95635 1.95888 1.96839 1.97441 1.98098 1.98630 1.99021 1.99170 1.99654 2.00035 2.01098 2.01355 2.01937 2.02875 2.03215 2.03543 2.04743 2.05550 2.06061 2.06591 2.07489 2.08362 2.09345 2.10284 2.10841 2.12791 2.14009 2.14176 2.15364 2.16265 2.18132 2.18902 2.19351 2.20292 2.21487 2.22767 2.24278 2.24922 2.25568 2.26896 2.28021 2.29781 2.30784 2.31736 2.32823 2.34117 2.34412 2.34599 2.36248 2.37297 2.37979 2.38906 2.39942 2.42014 2.42902 2.43814 2.44452 2.45010 2.45817 2.46441 2.48738 2.50041 2.51462 2.51874 2.52856 2.54237 2.54513 2.56725 2.57562 2.58788 2.61182 2.62099 2.62351 2.62661 2.63344 2.64762 2.65291 2.66063 2.67313 2.67770 2.69118 2.70475 2.70671 2.72077 2.72720 2.72750 2.73961 2.74443 2.74914 2.76024 2.76741 2.77851 2.79566 2.79980 2.81334 2.82576 2.82783 2.83607 2.84617 2.85621 2.86280 2.87169 2.87740 2.88036 2.88913 2.89341 2.91054 2.91509 2.93113 2.93360 2.94460 2.95214 2.96883 2.98519 3.00567 3.01356 3.03631 3.04911 3.07169 3.11481 3.14312 3.14882 3.16650 3.18668 3.20367 3.22099 3.23482 3.24481 3.25132 3.26072 3.28111 3.28852 3.33653 3.34082 3.35994 3.39443 3.40775 3.41753 3.43363 3.44072 3.44821 3.45336 3.47967 3.48401 3.49191 3.49489 3.50948 3.51901 3.52648 3.91772 3.92844 4.01546 4.07311 4.10923 4.16064 4.18627 4.21747 4.35651 4.37630 4.40729 4.43205 4.44516 4.45471 4.52821 4.55923 4.58797 4.70534 4.74828 4.78370 4.80906 4.86883 5.01568 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 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 H -0.556201 -0.526126 -0.510995 -0.557744 -0.549377 -0.554655 -0.470574 -0.489175 -0.488290 0.166897 0.145440 -0.006157 0.148209 -0.006537 0.131618 0.422042 0.404502 0.417590 0.141896 -0.239029 -0.211423 -0.211337 -0.330058 0.350979 0.375512 0.339167 0.377474 0.367685 0.366330 0.372893 0.159487 0.148198 0.204401 0.164162 0.199110 0.183121 0.134514 0.123664 0.149912 0.165959 0.197146 0.194553 0.191643 0.195882 0.190347 0.193708 0.129835 0.125856 0.127948 2.00000 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 -0.556201 -0.526126 -0.510995 -0.206765 -0.173866 -0.215488 -0.470574 0.255984 0.250933 0.326384 0.293638 0.198243 0.312371 0.192573 0.314739 0.422042 0.539015 0.417590 0.265560 0.076841 0.371918 0.368600 0.053581 2.00000 243.871 6.068 217.834 -1.796 8.028 198.862 245.719 9.919 240.349 -0.401 9.569 232.953 -10.5137 -8.3536 -0.0005 0.0006 0.0007 17.8104 29.9150 41.1283 70.9804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3815 40.9114 70.8332 80.9822 103.6501 108.3508 116.0214 118.8030 133.0653 173.0514 180.0917 188.1171 203.4978 213.9147 238.9259 246.4620 257.4661 261.7667 280.6295 290.8069 299.6175 313.2120 321.3799 346.0629 372.2071 383.9518 400.3631 418.4040 431.2434 452.6496 467.8037 478.3554 492.0641 513.0799 534.7071 547.3826 557.2706 578.3649 607.7608 627.1364 658.5958 676.7745 705.8475 752.6907 819.7257 845.3386 866.3536 880.1870 914.7775 928.8983 936.6896 938.9410 945.3559 966.6671 1002.0173 1005.0026 1023.2960 1037.8093 1045.4045 1052.9118 1061.7253 1065.6938 1078.0574 1082.8405 1091.4391 1114.9744 1123.2497 1137.7804 1145.0675 1156.2646 1160.7876 1174.2465 1183.5937 1187.3773 1192.5960 1215.4171 1226.8378 1234.1284 1254.2745 1269.3714 1284.2396 1306.5427 1311.6482 1340.0080 1346.1706 1348.8305 1352.7428 1363.8468 1371.9598 1384.4216 1389.4924 1398.8410 1403.9452 1415.2289 1423.5760 1426.5386 1432.6899 1437.9935 1439.3528 1448.0685 1451.3512 1452.8083 1459.0987 1468.4776 1475.5813 1481.4821 1489.6370 1502.8732 1503.8728 1508.5398 1511.8473 1514.7657 1656.1899 1667.6276 1808.6678 3014.5114 3047.9307 3057.2435 3058.2444 3058.9882 3060.9252 3080.9987 3098.7551 3108.5406 3110.2187 3117.5111 3128.7542 3135.4671 3139.3776 3143.2465 3210.0870 3210.9192 3215.1107 3217.8013 3352.8448 3387.6736 3433.7628 3441.4591 3652.3510 3776.7054 3818.8856 3.9366 4.2831 4.5665 5.0946 3.7224 4.0954 3.6813 3.2384 2.4400 4.1216 2.1077 2.2383 1.9267 3.7712 1.2319 1.6915 3.2634 3.2276 1.8304 4.1745 4.2115 4.9064 4.6763 5.6055 4.0773 4.4963 2.4515 1.6492 4.9107 3.6142 3.5545 2.4867 1.2557 3.9532 3.9541 1.5757 2.2924 3.5706 3.7868 4.1015 3.9743 3.2217 3.8624 5.2462 1.9903 3.7894 1.9166 2.7393 1.8202 1.9273 2.4572 2.4859 2.1267 3.2310 2.9490 4.3196 3.6588 3.1216 2.7641 3.9465 2.6468 3.6281 4.5008 4.5065 3.1088 2.2488 2.5487 2.3468 2.3669 2.1491 3.6347 1.7079 2.7795 1.9404 1.6762 1.6056 1.6107 1.3347 1.3609 1.5355 1.6374 1.6678 1.3706 1.3399 1.2474 1.5080 1.2974 1.2516 1.2552 1.3227 1.3943 1.3407 1.3559 1.3071 1.3825 1.3227 1.3715 1.3677 1.3675 1.3332 1.1061 1.3665 1.2228 1.1806 1.1615 1.1975 1.0457 1.0519 1.0443 1.0549 1.0368 1.0384 1.0694 1.0675 11.9609 1.0843 1.0834 1.0543 1.0827 1.0478 1.0857 1.0864 1.0847 1.0341 1.0319 1.0845 1.0872 1.1030 1.1005 1.1034 1.1098 1.1096 1.1104 1.1098 1.0615 1.0552 1.0873 1.0933 1.0646 1.0666 1.0678 0.0019 0.0042 0.0135 0.0197 0.0236 0.0283 0.0292 0.0269 0.0255 0.0727 0.0403 0.0467 0.0470 0.1017 0.0414 0.0605 0.1275 0.1303 0.0849 0.2080 0.2228 0.2836 0.2846 0.3955 0.3328 0.3905 0.2315 0.1701 0.5381 0.4363 0.4583 0.3353 0.1791 0.6132 0.6661 0.2782 0.4194 0.7037 0.8241 0.9504 1.0157 0.8694 1.1338 1.7512 0.7880 1.5954 0.8476 1.2504 0.8974 0.9798 1.2702 1.2912 1.1198 1.7789 1.7445 2.5705 2.2573 1.9809 1.7798 2.5778 1.7579 2.4277 3.0819 3.1132 2.1819 1.6472 1.8946 1.7900 1.8285 1.6929 2.8855 1.3875 2.2942 1.6118 1.4047 1.3975 1.4284 1.1978 1.2614 1.4578 1.5911 1.6774 1.3893 1.4176 1.3318 1.6165 1.3988 1.3717 1.3920 1.4937 1.5861 1.5457 1.5747 1.5425 1.6508 1.5859 1.6586 1.6663 1.6692 1.6471 1.3727 1.6993 1.5338 1.5000 1.4901 1.5485 1.3672 1.3998 1.3915 1.4144 1.3962 1.4038 1.7283 1.7491 23.0533 5.8054 5.9300 5.8061 5.9661 5.7766 5.9932 6.0762 6.1366 5.8873 5.8812 6.2100 6.2705 6.3889 6.3905 6.4231 6.7378 6.7402 6.7624 6.7702 7.0307 7.1348 7.5530 7.6293 8.3673 8.9635 9.1749 1.6959 3.8708 2.2453 2.8969 2.1832 1.6182 1.3779 7.6993 4.0602 1.6844 5.7497 22.2783 16.4315 35.6126 6.7498 41.4293 17.9642 13.5931 16.7405 14.7837 30.0717 4.5890 17.8751 27.1824 18.1809 14.6297 28.8144 141.7086 0.3861 23.6589 5.2492 27.3773 97.9152 19.1453 7.7620 67.1087 66.3021 32.8255 36.0444 9.4004 3.8606 1.4210 17.7080 23.6585 36.0460 74.0037 71.8701 3.8652 7.9305 12.5737 59.7795 25.1915 30.4908 37.2976 33.2416 132.3573 22.0308 62.3302 194.7662 78.4339 27.7813 16.8330 338.6002 315.7216 41.0065 38.2094 100.6699 86.1086 144.3465 66.8899 126.9071 33.3206 153.3554 31.1219 10.4281 37.4324 22.9026 57.7994 22.1879 29.6830 8.1780 10.5993 22.3632 19.3840 14.2843 28.6734 4.7522 22.2076 80.1515 26.6808 60.5478 12.0419 30.5965 19.0955 5.4762 21.7607 23.1456 77.8154 59.0372 1.7107 16.2099 60.4937 28.5291 16.3907 3.3444 25.2866 6.9854 3.6623 40.1702 58.0917 49.8038 11.2624 70.6303 92.7557 284.6338 56.3077 16.4197 11.6199 6.3128 20.5018 48.8303 17.8153 6.0964 5.7566 8.2787 4.4785 2.7018 19.3991 22.0601 25.7725 0.5235 0.2699 3.7609 2.6670 138.7741 103.3726 134.0743 199.6037 142.9104 74.7634 168.4790 -0.01 -0.02 -0.03 0.00 -0.04 -0.07 0.05 0.01 -0.02 0.01 -0.04 -0.11 0.05 0.01 0.00 -0.08 -0.03 -0.00 -0.05 0.02 0.08 0.02 -0.03 -0.08 -0.02 0.03 0.13 -0.01 -0.03 -0.05 0.00 -0.03 -0.07 -0.01 -0.04 -0.05 0.01 -0.04 -0.06 -0.04 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.02 0.05 0.06 0.04 0.04 0.05 0.04 0.06 0.03 -0.04 -0.09 -0.13 0.16 0.25 0.12 0.06 0.04 -0.05 0.00 -0.16 0.06 0.03 0.03 -0.09 -0.02 0.03 0.02 -0.05 -0.09 0.03 -0.01 -0.08 0.11 0.01 0.19 -0.04 0.01 0.05 -0.02 -0.04 -0.05 -0.00 -0.03 -0.07 -0.03 -0.06 -0.05 0.05 -0.08 -0.04 -0.12 -0.03 0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.03 0.04 0.06 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