Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 22-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (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 312.1955999999998 1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1566,.2297,-.2887;1.6664,2.5626,-.1971;2.0604,-2.1349,.6488;5.7084,-.8584,-.6723;-4.7269,.643,-.8657;-4.4875,-1.7096,-.4017;-3.4021,2.2308,.2954;-6.026,-.9473,-2.001;-.7026,.1823,1.2456;-2.088,.1656,1.7973;.0448,-.9946,1.2011;-.1538,1.3752,.7747;1.8896,.2141,.215;-3.1592,-.1101,.7613;1.1423,1.391,.2594;1.3409,-.9787,.6858;-3.7726,.8843,.0571;4.2154,.484,.6315;-3.5407,-1.3961,.507;5.5375,.4369,-.1098;-5.031,-.657,-1.0421;1.4579,2.873,-1.5735;1.9454,-2.9322,-.5281;6.9249,-.9535,-1.4;-2.2915,1.0869,2.3558;-2.1539,-.6061,2.5788;-.3759,-1.928,1.5676;-.719,2.3017,.8171;4.2022,-.2847,1.4135;4.0811,1.4688,1.0928;-3.1044,-2.2451,1.0217;5.5342,1.1774,-.9182;6.3608,.6545,.5793;-3.8711,2.9232,-.2773;-3.1619,2.5144,1.2359;.3882,2.961,-1.7889;1.9087,2.108,-2.2135;1.9375,3.8326,-1.7847;2.2881,-2.375,-1.4057;.9105,-3.2591,-.6705;2.578,-3.8157,-.4064;-6.464,-.1903,-2.5074;-6.2893,-1.9086,-2.1686;7.7806,-.7707,-.7429;7.0057,-1.966,-1.8044;6.9305,-.2438,-2.2331;-4.7685,-2.6615,-.5887; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 47 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3635 1.4257 1.3622 1.4263 1.3623 1.4262 1.4225 1.4207 1.3492 1.3467 1.3492 1.3467 1.01 1.4167 1.0136 1.0113 1.412 1.0106 1.0107 1.4913 1.3949 1.395 1.5155 1.0964 1.1003 1.3949 1.0874 1.3949 1.0861 1.3948 1.3948 1.3642 1.3653 1.5165 1.0966 1.0957 1.0845 1.0963 1.0955 1.0947 1.0946 1.0934 1.0946 1.0946 1.0934 1.0943 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 16 20 17 19 19 21 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 14 4 4 4 18 18 32 5 5 6 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 44 44 45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 23 24 21 21 47 47 34 35 35 42 43 43 11 12 12 14 25 26 25 26 26 16 27 27 15 28 28 15 16 16 17 19 19 12 13 13 11 13 13 7 14 14 20 29 30 29 30 30 14 31 31 18 32 33 32 33 33 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 116.9812 117.0209 117.0195 111.492 114.957 114.953 122.6099 122.4371 115.6713 119.0182 116.3474 119.4517 119.4544 121.0939 120.008 119.9957 119.9963 113.9396 110.5766 109.0418 111.7088 108.398 102.4993 120.003 120.4086 119.5883 119.9967 120.7682 119.2287 119.996 120.0004 120.0036 122.5539 119.7482 117.698 119.4082 120.5896 120.0022 119.4138 120.5879 119.9983 118.0332 122.7325 119.2343 109.0518 109.0442 109.939 109.7128 109.9111 109.1662 122.71 114.8383 122.4516 109.0461 108.8952 109.8365 109.6855 109.9717 109.3871 126.9495 116.5218 116.5286 110.5007 110.6067 108.2575 110.0951 108.6667 108.6509 110.5973 110.5207 108.2532 110.1046 108.6282 108.6728 110.5375 108.3452 110.5408 108.605 110.1684 108.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 47 47 19 19 47 47 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 19 19 21 21 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 14 31 5 8 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 33 90.0021 -89.9986 179.0364 59.253 -60.3963 -90.004 90.0026 61.3573 -60.8155 -179.7505 90.0329 -90.0066 60.9652 -61.2267 179.8644 179.0263 59.3678 -60.3985 60.87 179.7621 -61.3756 -179.9821 -0.0165 0.0136 -179.985 -0.0035 179.9907 179.9964 -0.0094 -0.0039 179.9947 179.9961 -0.0053 -1.8455 178.1876 144.2261 -35.7408 -0.0429 179.9584 -179.9559 0.0454 -90.0358 143.1694 31.199 90.0014 -36.7935 -148.7639 -179.9612 -0.0454 0.0017 179.9175 179.9621 0.8885 -0.0008 -179.0744 -90.018 89.9918 36.1852 -143.8051 148.3901 -31.6001 179.9608 0.0 0.0443 -179.9165 -179.9953 -0.0018 -0.9074 179.086 -0.0038 -179.9972 179.9969 0.0035 0.0378 179.9981 -179.963 -0.0026 -179.9801 -0.0148 0.0103 179.9756 179.9911 -0.0027 0.0004 -179.9934 -60.8684 58.2995 178.6395 58.5007 177.6687 -61.9914 178.5473 -62.2848 58.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 75 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00244 0.00298 0.00371 0.00446 0.00504 0.00555 0.00567 0.00637 0.00658 0.01109 0.01331 0.01407 0.01526 0.01585 0.01637 0.01758 0.01828 0.01986 0.02088 0.02163 0.02186 0.02297 0.02329 0.02388 0.02469 0.02593 0.02624 0.02797 0.03127 0.03788 0.03954 0.05354 0.05668 0.05825 0.05903 0.06147 0.06490 0.10020 0.10038 0.10129 0.10449 0.10472 0.10669 0.10795 0.11188 0.11454 0.12848 0.13576 0.13717 0.14671 0.14942 0.15241 0.15603 0.15775 0.15871 0.15933 0.15972 0.16003 0.16020 0.16029 0.16048 0.16108 0.16139 0.16153 0.16220 0.16836 0.19418 0.20813 0.21666 0.21867 0.22216 0.22750 0.23098 0.23150 0.23573 0.24357 0.24497 0.24844 0.25064 0.25223 0.25382 0.25454 0.27054 0.28464 0.30286 0.30753 0.31871 0.33575 0.33802 0.33978 0.34067 0.34091 0.34168 0.34220 0.34241 0.34276 0.34309 0.34321 0.34377 0.34431 0.34447 0.34455 0.34544 0.35130 0.35360 0.35544 0.36266 0.37874 0.39764 0.40830 0.41561 0.42053 0.42257 0.43053 0.44234 0.45358 0.45623 0.45665 0.45974 0.46146 0.46316 0.46719 0.47443 0.48898 0.50039 0.50632 0.50784 0.51835 0.53312 0.54238 0.56082 0.57297 0.62274 0.63949 -1.87211388e-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 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 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 2.60195 2.72663 2.60011 2.71823 2.58034 2.72215 2.67938 2.68011 2.53928 2.50758 2.58706 2.58156 1.91374 2.52425 1.90877 1.90701 2.52720 1.90564 1.90469 2.88053 2.63994 2.64521 2.85720 2.07205 2.07030 2.64486 2.05088 2.63954 2.05229 2.65608 2.66344 2.73510 2.56970 2.85566 2.07207 2.06997 2.04592 2.08135 2.08218 2.07112 2.06520 2.06174 2.06076 2.06918 2.06358 2.07861 2.06360 2.07835 1.99966 2.01099 2.08236 1.96397 2.07751 2.10152 2.07791 2.10366 2.07056 2.12724 2.06735 2.06080 2.14871 2.07260 2.10694 2.09777 2.07847 2.00537 1.90232 1.91001 1.90425 1.88550 1.85009 2.11488 2.11265 2.05564 2.09993 2.11794 2.06515 2.10312 2.10322 2.07683 2.14231 2.12943 2.01083 2.06931 2.10539 2.10660 2.03205 2.16067 2.08898 2.03320 2.13927 2.11062 1.89322 1.91425 1.91459 1.92184 1.91706 1.90288 2.11755 2.01569 2.14993 1.90963 1.93374 1.93104 1.91588 1.89544 1.87753 2.11963 2.08520 2.07836 1.92821 1.94087 1.85259 1.91571 1.90939 1.91601 1.94834 1.93166 1.83870 1.91353 1.92520 1.90497 1.94667 1.87275 1.94848 1.90198 1.89076 1.90238 1.35227 -1.79626 3.03709 0.93746 -1.15208 -1.97694 1.22999 1.05801 -1.07377 3.12632 2.40521 -0.79517 1.42045 -0.71613 -2.77296 3.11301 0.99828 -1.08253 1.05294 3.13474 -1.06511 -3.13401 -0.00777 -0.00227 3.13927 -0.00776 3.12737 -3.13475 0.00038 0.01011 -3.13143 3.13689 -0.00465 -0.05420 3.10248 -2.98963 0.16705 0.01847 -3.12318 3.10943 -0.03222 -0.90565 -3.04856 1.21863 2.23393 0.09102 -1.92497 -3.11561 0.01851 0.02797 -3.12110 3.12442 0.00267 -0.01914 -3.14090 -1.10065 2.08043 1.04122 -2.06089 3.04499 -0.05712 3.07981 -0.00555 -0.05455 -3.13990 -3.08821 -0.01200 0.03414 3.11034 -0.03929 -3.11413 3.10914 0.03429 0.04197 3.12296 -3.10645 -0.02547 -3.09494 0.03063 0.00964 3.13521 3.10320 -0.03143 -0.00169 -3.13632 -1.22164 0.90386 2.95212 0.87327 2.99877 -1.23616 2.96907 -1.18861 0.85964 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.71823 2.58033 2.72215 2.67937 2.68011 2.53928 2.50758 2.58706 2.58156 1.91374 2.52425 1.90877 1.90701 2.52720 1.90564 1.90469 2.88053 2.63994 2.64521 2.85720 2.07205 2.07030 2.64486 2.05088 2.63954 2.05229 2.65608 2.66344 2.73510 2.56970 2.85566 2.07207 2.06997 2.04592 2.08135 2.08218 2.07112 2.06520 2.06174 2.06076 2.06918 2.06358 2.07861 2.06360 2.07835 1.99966 2.01099 2.08236 1.96397 2.07751 2.10152 2.07791 2.10366 2.07057 2.12724 2.06735 2.06080 2.14870 2.07260 2.10694 2.09778 2.07847 2.00537 1.90232 1.91001 1.90425 1.88550 1.85009 2.11488 2.11265 2.05564 2.09993 2.11794 2.06515 2.10312 2.10322 2.07683 2.14231 2.12943 2.01083 2.06931 2.10539 2.10660 2.03205 2.16067 2.08898 2.03320 2.13927 2.11062 1.89322 1.91425 1.91459 1.92184 1.91706 1.90288 2.11754 2.01569 2.14994 1.90963 1.93374 1.93104 1.91588 1.89544 1.87753 2.11963 2.08520 2.07836 1.92821 1.94087 1.85259 1.91571 1.90939 1.91601 1.94834 1.93165 1.83870 1.91353 1.92521 1.90497 1.94667 1.87275 1.94848 1.90198 1.89076 1.90238 1.35226 -1.79627 3.03709 0.93746 -1.15208 -1.97693 1.23000 1.05800 -1.07378 3.12631 2.40522 -0.79516 1.42045 -0.71612 -2.77295 3.11301 0.99828 -1.08252 1.05293 3.13473 -1.06512 -3.13401 -0.00777 -0.00227 3.13927 -0.00777 3.12737 -3.13476 0.00038 0.01012 -3.13143 3.13689 -0.00466 -0.05419 3.10249 -2.98964 0.16704 0.01845 -3.12319 3.10945 -0.03218 -0.90565 -3.04856 1.21863 2.23393 0.09102 -1.92497 -3.11562 0.01851 0.02797 -3.12110 3.12443 0.00267 -0.01914 -3.14090 -1.10065 2.08042 1.04122 -2.06089 3.04499 -0.05712 3.07981 -0.00554 -0.05455 -3.13990 -3.08821 -0.01200 0.03413 3.11034 -0.03929 -3.11414 3.10914 0.03429 0.04198 3.12296 -3.10645 -0.02547 -3.09494 0.03063 0.00964 3.13521 3.10320 -0.03143 -0.00169 -3.13632 -1.22164 0.90387 2.95212 0.87327 2.99878 -1.23615 2.96907 -1.18861 0.85965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000042 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.940054e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 47 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3769 1.4429 1.3759 1.4384 1.3655 1.4405 1.4179 1.4183 1.3437 1.327 1.369 1.3661 1.0127 1.3358 1.0101 1.0091 1.3373 1.0084 1.0079 1.5243 1.397 1.3998 1.512 1.0965 1.0956 1.3996 1.0853 1.3968 1.086 1.4055 1.4094 1.4474 1.3598 1.5111 1.0965 1.0954 1.0827 1.1014 1.1018 1.096 1.0929 1.091 1.0905 1.095 1.092 1.1 1.092 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 16 20 17 19 19 21 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 14 4 4 4 18 18 32 5 5 6 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 44 44 45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 23 24 21 21 47 47 34 35 35 42 43 43 11 12 12 14 25 26 25 26 26 16 27 27 15 28 28 15 16 16 17 19 19 12 13 13 11 13 13 7 14 14 20 29 30 29 30 30 14 31 31 18 32 33 32 33 33 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 114.5719 115.2211 119.3103 112.5273 119.0325 120.4085 119.0554 120.5308 118.6346 121.8817 118.4502 118.075 123.1117 118.7513 120.7187 120.1936 119.0877 114.8994 108.9947 109.4358 109.1054 108.031 106.0024 121.1735 121.0459 117.7793 120.3171 121.3489 118.3245 120.4997 120.5056 118.9935 122.7453 122.0074 115.2121 118.5629 120.6302 120.6994 116.4279 123.7975 119.6898 116.4937 122.571 120.9294 108.4738 109.6787 109.698 110.1132 109.8394 109.0268 121.3264 115.4903 123.1822 109.4137 110.795 110.6404 109.7721 108.6005 107.5744 121.4456 119.4729 119.0815 110.4785 111.2038 106.1455 109.7621 109.4001 109.7792 111.6317 110.6757 105.3497 109.6373 110.3061 109.1466 111.5362 107.3004 111.6398 108.9753 108.3326 108.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 47 47 19 19 47 47 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 19 19 21 21 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 14 31 5 8 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 77.4792 -102.918 174.0123 53.7123 -66.0094 -113.2705 70.4733 60.6196 -61.5223 179.1251 137.8087 -45.5598 81.3856 -41.0311 -158.8789 178.3621 57.1971 -62.0245 60.329 179.6071 -61.0264 -179.5654 -0.4452 -0.1301 179.8669 -0.4447 179.1853 -179.6082 0.0219 0.5795 -179.4176 179.7304 -0.2666 -3.1052 177.7592 -171.2934 9.571 1.058 -178.9449 178.1569 -1.846 -51.8901 -174.6696 69.8226 127.9948 5.2153 -110.2925 -178.5115 1.0604 1.6023 -178.8257 179.0164 0.153 -1.0969 -179.9602 -63.0625 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 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2.34589 2.34910 2.36512 2.37884 2.39701 2.41127 2.43049 2.43911 2.45175 2.46727 2.48262 2.49605 2.49898 2.50848 2.51488 2.51699 2.52780 2.53602 2.54200 2.54363 2.55865 2.56091 2.57640 2.58521 2.59446 2.59953 2.59976 2.61376 2.62752 2.63042 2.63675 2.63709 2.64009 2.65354 2.65719 2.66665 2.67419 2.69038 2.69708 2.71315 2.72997 2.74194 2.74376 2.75276 2.75517 2.76543 2.76733 2.78513 2.79809 2.80668 2.82238 2.82797 2.84362 2.84722 2.85592 2.86047 2.87516 2.88887 2.90727 2.91633 2.93437 2.96352 2.97681 2.98863 3.00502 3.01944 3.02693 3.04171 3.06576 3.09397 3.15424 3.16139 3.18379 3.19592 3.20360 3.21480 3.24090 3.25605 3.26008 3.27388 3.29713 3.32475 3.35638 3.38234 3.38693 3.39040 3.42053 3.43111 3.43811 3.44172 3.45249 3.45777 3.46860 3.51863 3.59483 3.66319 3.69119 3.75441 3.94214 3.97123 3.99185 4.06695 4.08248 4.11560 4.15799 4.16589 4.25268 4.30211 4.33355 4.34024 4.35260 4.39461 4.41693 4.44337 4.45383 4.47630 4.54670 4.57580 4.62168 4.67852 4.74270 5.09593 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 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.558156 -0.550575 -0.551863 -0.491384 -0.575459 -0.548838 -0.617054 -0.624550 0.087271 -0.325356 -0.162260 -0.195986 0.277501 0.099402 0.311840 0.319920 0.519665 0.041007 0.123057 0.052929 0.774837 -0.091268 -0.095452 -0.072200 0.146298 0.153620 0.101291 0.109066 0.116905 0.122305 0.187674 0.105573 0.104922 0.317532 0.311051 0.116149 0.129485 0.129189 0.143839 0.113756 0.120363 0.328017 0.326958 0.104800 0.122217 0.105739 0.336223 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.5418 -3.3884 -1.3767 18.8991 7.8188 -112.1247 -122.2026 43.2440 -1.9305 -4.4321 83.3216 -36.6219 -46.6998 43.2440 -1.9305 -4.4321 -514.4529 -4.0244 6.5388 -119.8958 -251.8096 -80.4456 -59.7984 -11.9618 -17.6399 8.2162 -6033.8047 -1778.0402 -876.5842 1321.7904 536.3888 -71.2174 -192.3077 228.3838 -156.0032 -1535.5627 -1709.9434 -429.1617 64.2030 11.2951 -72.9378 0 -1143.3334034 3.388E-9 4.981E-6 61.9476004,-27.2274569,-34.7201435,32.1508368,-1.4352733,-3.2951709 C01 [X(C16H23N4O4)] -7.4379286 -1.2427116 -0.4124005 0.000000999 -0.000001431 0.000002724 0.000002372 -0.000003873 0.000009672 -0.000002325 -0.000000099 -0.000005485 -0.000000876 -0.000002676 -0.000000681 0.000000562 0.000008226 -0.000003467 -0.000001827 0.000002610 -0.000009534 0.000001750 0.000005502 0.000003022 -0.000000816 0.000010684 -0.000009995 0.000000022 -0.000003444 0.000000749 -0.000001503 -0.000004311 -0.000000410 -0.000002092 -0.000001787 -0.000002526 0.000001066 -0.000003568 0.000004879 -0.000000725 -0.000003569 0.000002577 -0.000000235 -0.000000123 -0.000002709 0.000000756 -0.000002497 0.000006156 0.000000589 -0.000001199 -0.000003225 0.000000377 0.000004503 -0.000000885 -0.000000247 -0.000005675 0.000003544 -0.000001828 -0.000000440 -0.000006123 0.000000514 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-0.000003071 0.000002213 -0.000012025 312.1955999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0643,.3795,-.4093;1.9403,2.7434,.601;1.4835,-2.0118,-.296;5.5507,-1.085,-.5943;-4.6646,-.1262,-1.1496;-5.0311,-1.7749,.4831;-3.0393,1.4478,-.8805;-6.3242,-1.691,-1.4538;-.8298,.403,1.1579;-2.2285,.4084,1.7638;-.2798,-.7733,.6428;-.0792,1.5835,1.1091;1.7806,.3873,.0885;-3.305,-.1883,.8856;1.2107,1.5772,.5731;1.0152,-.7959,.1123;-3.6719,.3758,-.3958;4.0982,.3947,.597;-4.0295,-1.273,1.2699;5.4356,.2344,-.0881;-5.3329,-1.1857,-.7119;2.215,3.3255,-.6853;2.2149,-2.1065,-1.5333;6.7709,-1.2973,-1.2853;-2.5032,1.439,2.0182;-2.218,-.1437,2.71;-.8409,-1.7023,.6471;-.4705,2.5184,1.4993;3.9364,-.4267,1.3051;4.0705,1.3454,1.1405;-3.8671,-1.7928,2.2056;5.5299,.974,-.8988;6.2326,.4403,.6444;-3.3002,1.7921,-1.7935;-2.2028,1.8129,-.4501;1.2805,3.5777,-1.1995;2.8078,2.6496,-1.3067;2.7794,4.2388,-.4908;3.2592,-1.8194,-1.406;1.7528,-1.4814,-2.3044;2.1438,-3.1546,-1.8317;-6.5234,-1.2542,-2.3406;-6.8493,-2.5091,-1.1875;7.6394,-1.1366,-.6298;6.7729,-2.3336,-1.6298;6.8658,-.6308,-2.155;-5.5529,-2.5807,.8057; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0643,.3795,-.4093;1.9403,2.7434,.601;1.4835,-2.0118,-.296;5.5507,-1.085,-.5943;-4.6646,-.1262,-1.1496;-5.0311,-1.7749,.4831;-3.0393,1.4478,-.8805;-6.3242,-1.691,-1.4538;-.8298,.403,1.1579;-2.2285,.4084,1.7638;-.2798,-.7733,.6428;-.0792,1.5835,1.1091;1.7806,.3873,.0885;-3.305,-.1883,.8856;1.2107,1.5772,.5731;1.0152,-.7959,.1123;-3.6719,.3758,-.3958;4.0982,.3947,.597;-4.0295,-1.273,1.2699;5.4356,.2344,-.0881;-5.3329,-1.1857,-.7119;2.215,3.3255,-.6854;2.2149,-2.1065,-1.5333;6.7709,-1.2973,-1.2853;-2.5032,1.439,2.0182;-2.218,-.1437,2.71;-.8409,-1.7023,.6471;-.4705,2.5184,1.4993;3.9364,-.4267,1.3051;4.0705,1.3454,1.1405;-3.8671,-1.7928,2.2056;5.5299,.974,-.8988;6.2326,.4403,.6444;-3.3003,1.7921,-1.7935;-2.2028,1.8129,-.4501;1.2805,3.5777,-1.1995;2.8078,2.6496,-1.3067;2.7794,4.2388,-.4908;3.2592,-1.8194,-1.406;1.7528,-1.4814,-2.3044;2.1438,-3.1546,-1.8317;-6.5234,-1.2542,-2.3406;-6.8493,-2.5091,-1.1875;7.6394,-1.1366,-.6298;6.7729,-2.3336,-1.6298;6.8658,-.6308,-2.155;-5.5529,-2.5807,.8057; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 47 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3769 1.4429 1.3759 1.4384 1.3655 1.4405 1.4179 1.4183 1.3437 1.327 1.369 1.3661 1.0127 1.3358 1.0101 1.0091 1.3373 1.0084 1.0079 1.5243 1.397 1.3998 1.512 1.0965 1.0956 1.3996 1.0853 1.3968 1.086 1.4055 1.4094 1.4474 1.3598 1.5111 1.0965 1.0954 1.0827 1.1014 1.1018 1.096 1.0929 1.091 1.0905 1.095 1.092 1.1 1.092 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 15 16 20 17 19 19 21 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 14 4 4 4 18 18 32 5 5 6 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 44 44 45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 23 24 21 21 47 47 34 35 35 42 43 43 11 12 12 14 25 26 25 26 26 16 27 27 15 28 28 15 16 16 17 19 19 12 13 13 11 13 13 7 14 14 20 29 30 29 30 30 14 31 31 18 32 33 32 33 33 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 114.5719 115.2211 119.3103 112.5273 119.0325 120.4085 119.0554 120.5308 118.6346 121.8817 118.4502 118.075 123.1117 118.7513 120.7187 120.1936 119.0877 114.8994 108.9947 109.4358 109.1054 108.031 106.0024 121.1735 121.0459 117.7793 120.3171 121.3489 118.3245 120.4997 120.5056 118.9935 122.7453 122.0074 115.2121 118.5629 120.6302 120.6994 116.4279 123.7975 119.6898 116.4937 122.571 120.9294 108.4738 109.6787 109.698 110.1132 109.8394 109.0268 121.3264 115.4903 123.1822 109.4137 110.795 110.6404 109.7721 108.6005 107.5744 121.4456 119.4729 119.0815 110.4785 111.2038 106.1455 109.7621 109.4001 109.7792 111.6317 110.6757 105.3497 109.6373 110.3061 109.1466 111.5362 107.3004 111.6398 108.9753 108.3326 108.9985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 47 47 19 19 47 47 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 19 19 21 21 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 14 31 5 8 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 33 77.4792 -102.918 174.0123 53.7123 -66.0094 -113.2705 70.4733 60.6196 -61.5223 179.1251 137.8087 -45.5598 81.3856 -41.0311 -158.8789 178.3621 57.1971 -62.0245 60.329 179.6071 -61.0264 -179.5654 -0.4452 -0.1301 179.8669 -0.4447 179.1853 -179.6082 0.0219 0.5795 -179.4176 179.7304 -0.2666 -3.1052 177.7592 -171.2934 9.571 1.058 -178.9449 178.1569 -1.846 -51.8901 -174.6696 69.8226 127.9948 5.2153 -110.2925 -178.5115 1.0604 1.6023 -178.8257 179.0164 0.153 -1.0969 -179.9602 -63.0625 119.1997 59.6576 -118.0803 174.4651 -3.2727 176.4602 -0.3177 -3.1253 -179.9032 -176.9413 -0.6878 1.956 178.2095 -2.2509 -178.4267 178.1404 1.9646 2.4047 178.9323 -177.9867 -1.459 -177.3272 1.7548 0.5526 179.6346 177.8 -1.801 -0.097 -179.698 -69.995 51.7876 169.144 50.0345 171.817 -70.8266 170.115 -68.1024 49.2539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00215 0.00315 0.00350 0.00372 0.00395 0.00423 0.00503 0.00548 0.00577 0.00626 0.00708 0.00800 0.00840 0.01143 0.01348 0.01413 0.01569 0.01675 0.01808 0.01853 0.01971 0.02034 0.02212 0.02237 0.02504 0.02752 0.02898 0.03008 0.03209 0.04035 0.04350 0.04752 0.04941 0.05139 0.05379 0.05642 0.06698 0.08655 0.08728 0.08768 0.08782 0.08831 0.08837 0.08842 0.09953 0.10241 0.10802 0.10989 0.11186 0.11476 0.12082 0.12091 0.12495 0.12633 0.12674 0.12803 0.13118 0.13231 0.13521 0.13556 0.17351 0.17789 0.17945 0.18356 0.18518 0.18684 0.18687 0.18745 0.19065 0.19387 0.19772 0.20019 0.20043 0.20336 0.20649 0.21336 0.21924 0.21976 0.22387 0.22619 0.23287 0.23661 0.24440 0.25209 0.26224 0.28085 0.29068 0.30088 0.31281 0.31546 0.31700 0.32170 0.32378 0.32561 0.32882 0.33115 0.33219 0.33279 0.33730 0.34005 0.34067 0.34317 0.34394 0.34518 0.35018 0.35647 0.36062 0.36286 0.36351 0.37133 0.37558 0.38076 0.38439 0.39547 0.39922 0.40111 0.40603 0.43241 0.44126 0.45987 0.46167 0.46344 0.46989 0.47043 0.47323 0.47980 0.48207 0.48647 0.48825 0.51461 0.55350 0.57158 0.60290 0.62483 Angle between quadratic step and forces= 74.11 degrees. 1 2 0.00001705 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 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 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 2.60195 2.72663 2.60011 2.71823 2.58034 2.72215 2.67938 2.68011 2.53928 2.50758 2.58706 2.58156 1.91374 2.52425 1.90877 1.90701 2.52720 1.90564 1.90469 2.88053 2.63994 2.64521 2.85720 2.07205 2.07030 2.64486 2.05088 2.63954 2.05229 2.65608 2.66344 2.73510 2.56970 2.85566 2.07207 2.06997 2.04592 2.08135 2.08218 2.07112 2.06520 2.06174 2.06076 2.06918 2.06358 2.07861 2.06360 2.07835 1.99966 2.01099 2.08236 1.96397 2.07751 2.10152 2.07791 2.10366 2.07056 2.12724 2.06735 2.06080 2.14871 2.07260 2.10694 2.09777 2.07847 2.00537 1.90232 1.91001 1.90425 1.88550 1.85009 2.11488 2.11265 2.05564 2.09993 2.11794 2.06515 2.10312 2.10322 2.07683 2.14231 2.12943 2.01083 2.06931 2.10539 2.10660 2.03205 2.16067 2.08898 2.03320 2.13927 2.11062 1.89322 1.91425 1.91459 1.92184 1.91706 1.90288 2.11755 2.01569 2.14993 1.90963 1.93374 1.93104 1.91588 1.89544 1.87753 2.11963 2.08520 2.07836 1.92821 1.94087 1.85259 1.91571 1.90939 1.91601 1.94834 1.93166 1.83870 1.91353 1.92520 1.90497 1.94667 1.87275 1.94848 1.90198 1.89076 1.90238 1.35227 -1.79626 3.03709 0.93746 -1.15208 -1.97694 1.22999 1.05801 -1.07377 3.12632 2.40521 -0.79517 1.42045 -0.71613 -2.77296 3.11301 0.99828 -1.08253 1.05294 3.13474 -1.06511 -3.13401 -0.00777 -0.00227 3.13927 -0.00776 3.12737 -3.13475 0.00038 0.01011 -3.13143 3.13689 -0.00465 -0.05420 3.10248 -2.98963 0.16705 0.01847 -3.12318 3.10943 -0.03222 -0.90565 -3.04856 1.21863 2.23393 0.09102 -1.92497 -3.11561 0.01851 0.02797 -3.12110 3.12442 0.00267 -0.01914 -3.14090 -1.10065 2.08043 1.04122 -2.06089 3.04499 -0.05712 3.07981 -0.00555 -0.05455 -3.13990 -3.08821 -0.01200 0.03414 3.11034 -0.03929 -3.11413 3.10914 0.03429 0.04197 3.12296 -3.10645 -0.02547 -3.09494 0.03063 0.00964 3.13521 3.10320 -0.03143 -0.00169 -3.13632 -1.22164 0.90386 2.95212 0.87327 2.99877 -1.23616 2.96907 -1.18861 0.85964 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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1.90939 1.91601 1.94834 1.93165 1.83870 1.91353 1.92521 1.90497 1.94667 1.87275 1.94848 1.90198 1.89076 1.90238 1.35226 -1.79627 3.03707 0.93744 -1.15210 -1.97693 1.23000 1.05798 -1.07380 3.12629 2.40523 -0.79515 1.42044 -0.71614 -2.77297 3.11302 0.99829 -1.08252 1.05292 3.13472 -1.06513 -3.13401 -0.00777 -0.00227 3.13928 -0.00777 3.12737 -3.13475 0.00039 0.01012 -3.13143 3.13688 -0.00467 -0.05419 3.10249 -2.98964 0.16704 0.01844 -3.12319 3.10946 -0.03218 -0.90565 -3.04856 1.21864 2.23393 0.09102 -1.92497 -3.11561 0.01851 0.02797 -3.12110 3.12443 0.00267 -0.01914 -3.14090 -1.10065 2.08043 1.04122 -2.06089 3.04499 -0.05712 3.07981 -0.00555 -0.05455 -3.13990 -3.08821 -0.01201 0.03413 3.11034 -0.03928 -3.11413 3.10914 0.03429 0.04197 3.12296 -3.10645 -0.02547 -3.09494 0.03063 0.00964 3.13521 3.10320 -0.03143 -0.00169 -3.13632 -1.22164 0.90387 2.95212 0.87327 2.99878 -1.23615 2.96907 -1.18860 0.85965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000086 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.525997e-11 6-31G(d,p) (6D, 7F) 47 47 47 1.00e+00 60 F 0.000000 2.805762 0.000000 2.868796 4.860611 0.000000 2.891497 5.396258 4.182085 0.000000 7.780699 7.411083 6.487184 10.275161 0.000000 8.424613 8.308476 6.565370 10.658889 2.349134 0.000000 6.214252 5.354460 5.724180 8.960117 2.278448 4.026511 0.000000 9.670664 9.601500 7.899631 11.921356 2.301196 2.330381 4.579428 0.000000 4.197710 3.668955 3.646460 6.781945 4.506666 4.780166 3.182522 6.433832 0.000000 5.721636 4.917667 4.886665 8.264780 3.835110 3.776496 2.954664 5.615618 1.524311 0.000000 3.690370 4.159097 2.350423 5.968418 4.780956 4.858389 3.855940 6.463160 1.396994 2.539816 0.000000 3.692791 2.383678 4.164451 6.458903 5.389853 6.016050 3.569190 7.502731 1.399785 2.535568 2.410872 0.000000 1.376891 2.416463 2.447860 4.104553 6.583078 7.157569 5.029390 8.507991 2.820983 4.345095 2.428886 2.435388 0.000000 6.524335 6.015741 5.258448 9.023129 2.448355 2.378882 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1.511150 9.680115 0.000000 8.547141 8.370260 6.878843 10.884630 1.326955 1.366102 3.496322 1.337335 5.128129 4.278713 5.247713 6.211744 7.329143 2.767536 7.218230 6.413175 2.301538 9.651745 2.373538 10.879595 0.000000 3.078480 1.438425 5.401328 5.530619 7.710912 8.937913 5.583119 9.933461 4.605368 5.852554 4.978804 3.393781 3.069335 6.729395 2.376742 4.366049 6.590934 3.712254 7.997671 4.503788 8.793294 0.000000 2.857444 5.305917 1.440499 3.612824 7.169158 7.528738 6.376983 8.549621 4.776087 6.077860 3.568847 5.085440 3.006396 6.324601 4.360709 2.421836 6.489354 3.786990 6.895363 4.235753 7.647996 5.497877 0.000000 4.161423 6.574150 5.426349 1.418252 11.496044 11.943317 10.194986 13.102056 8.162746 9.653770 7.328299 7.807379 5.443174 10.366552 6.529351 5.944122 10.613332 3.680905 11.098542 2.358519 12.117796 6.518192 4.633864 0.000000 6.165472 4.843067 5.758294 8.835223 4.141994 4.367615 2.947899 6.037496 2.147977 1.096483 3.424883 2.592971 4.814656 2.138591 3.987550 4.583297 2.885033 6.832984 3.200665 8.301355 4.727517 5.755847 6.888070 10.218100 0.000000 6.156870 5.484098 5.121265 8.494559 4.569701 3.941235 4.012360 6.049107 2.152936 1.095555 2.902865 3.181349 4.810734 2.124084 4.391361 4.198464 3.468348 6.682061 2.574995 8.157848 4.743118 6.573864 6.442823 9.904236 1.750668 0.000000 4.549772 5.244191 2.527506 6.540245 4.509147 4.194055 4.133889 5.871982 2.166386 2.761781 1.085278 3.404409 3.398636 2.901825 3.869064 2.133677 3.663434 5.366101 3.277076 6.609547 4.721341 6.032650 3.775721 7.863686 3.809300 2.929356 0.000000 4.551116 2.582553 5.250171 7.322691 5.621475 6.345473 3.661774 7.791401 2.172698 2.759108 3.406685 1.086026 3.405757 3.967014 2.137738 3.887905 4.293165 5.118329 5.205182 6.528247 6.500216 3.554682 6.148051 8.645855 2.359349 3.406855 4.321765 0.000000 2.085594 3.811785 3.330585 2.578129 8.949490 9.105551 7.546601 10.700036 4.840169 6.238153 4.282008 4.494955 2.605821 7.257483 3.461428 3.176919 7.837385 1.096493 8.010865 2.150687 9.516526 4.583093 3.720487 3.937269 6.742328 6.319155 4.988319 5.304007 0.000000 2.084990 2.604417 4.475086 3.332697 9.149371 9.644055 7.392120 11.135483 4.990097 6.398718 4.864303 4.156600 2.695915 7.537529 2.924757 3.870019 7.952677 1.095379 8.513649 2.146388 9.912634 3.270730 4.744238 4.490013 6.632719 6.650285 5.801150 4.703735 1.784734 0.000000 7.720189 7.541788 5.910613 9.850675 3.830220 2.078955 4.550894 4.408906 3.891612 2.779511 4.043600 5.191382 6.413399 2.152387 6.309220 5.404865 3.392347 8.415450 1.082654 9.793444 3.320911 8.458545 7.146304 11.207098 3.512809 2.386098 3.405147 5.533779 7.973278 8.601646 0.000000 2.583074 4.273807 5.064748 2.081412 10.256745 11.000094 8.582289 12.162648 6.708354 8.222070 6.259576 5.988742 3.921275 9.087922 4.602863 4.953556 9.234987 2.150051 10.056565 1.101403 11.076953 4.069937 4.569585 2.616863 8.559020 8.619954 7.080937 6.643869 3.059115 2.535068 10.276034 0.000000 3.339460 4.871288 5.426860 2.079856 11.058363 11.480631 9.450271 12.908048 7.081129 8.534881 6.624508 6.431264 4.486866 9.561298 5.149501 5.388198 9.959206 2.135376 10.422917 1.101844 11.757672 5.121919 5.231665 2.651954 8.899404 8.719004 7.390888 7.069688 2.541747 2.395813 10.460813 1.777643 0.000000 6.664772 5.839755 6.292631 9.383732 2.440464 4.571955 1.010075 4.625105 4.091899 3.964568 4.651883 4.340965 5.597379 3.331636 5.098577 5.380813 2.024281 7.899665 4.394410 9.036036 3.764160 5.830714 6.759024 10.546554 3.910153 5.019985 4.920930 4.402035 8.178898 7.945792 5.400527 8.913005 9.932058 0.000000 5.458786 4.374464 5.314231 8.278529 3.210907 4.662946 1.009144 5.501907 2.541331 2.621913 3.403021 2.644459 4.264916 2.646448 3.571256 4.180599 2.055868 6.542930 3.977155 7.808138 4.342563 4.675444 6.004288 9.533976 2.514460 3.716792 3.926162 2.701592 6.766554 6.488598 4.777413 7.790979 8.616081 1.734881 0.000000 3.746349 2.091258 5.665728 6.351459 7.004638 8.445018 4.826863 9.254994 4.482102 5.580179 4.975915 3.339904 3.476735 6.289415 2.673724 4.573823 5.951840 4.615018 7.604123 5.447711 8.164816 1.095991 5.770191 7.342826 5.407793 6.432158 5.982332 3.386953 5.418701 4.271165 8.181366 4.992741 6.145439 4.952207 3.976066 0.000000 2.454545 2.097747 4.950226 4.688063 7.972871 9.177664 5.984527 10.112203 4.934947 6.309941 5.005036 3.912434 2.849549 7.087047 2.689690 4.135104 6.927286 3.220831 8.293039 3.771389 9.018563 1.092857 4.798354 5.593256 6.381829 7.013961 6.005807 4.317156 4.190342 3.046949 8.753641 3.222429 4.518493 6.187163 5.151676 1.790391 0.000000 3.870663 2.032784 6.386480 6.002722 8.654428 9.905408 6.465149 10.907076 5.518823 6.695793 5.980342 4.216793 4.020801 7.649354 3.267487 5.368823 7.520019 4.207062 8.935326 4.822057 9.761261 1.091025 6.455086 6.871032 6.483820 7.377360 7.049627 4.181115 5.131342 3.563682 9.371575 4.288448 5.257527 6.681695 5.541488 1.784909 1.786515 0.000000 2.422029 5.156209 2.102953 2.539483 8.106741 8.503009 7.114862 9.584407 5.313454 6.717594 4.220963 5.389821 3.047867 7.141489 4.432876 2.896295 7.340346 3.101313 7.783618 3.269821 8.643327 5.299054 1.090506 3.552273 7.453074 7.053370 4.586972 6.416225 3.122219 4.142248 7.989340 3.635373 4.260418 7.497968 6.628756 5.752066 4.492851 6.145619 0.000000 2.962173 5.130892 2.094705 4.183982 6.659789 7.340179 5.794080 8.124353 4.712595 5.997725 3.649495 4.939829 3.036330 6.117971 4.234323 2.618138 6.043187 4.176039 6.801027 4.628137 7.268408 5.093344 1.094961 5.123821 6.732593 6.534634 3.935430 5.950632 4.348501 5.022928 7.212532 4.719265 5.697129 6.042360 5.471517 5.199873 4.378873 6.087990 1.786255 0.000000 3.919169 6.383228 2.024918 4.173889 7.482659 7.664302 6.996444 8.601844 5.516911 6.688763 4.203235 6.003257 4.045267 6.772869 5.389226 3.258244 6.953306 4.723962 7.160295 5.036042 7.812195 6.581123 1.092000 5.015748 7.584032 6.979825 4.142725 7.079035 4.527065 5.726718 7.367858 5.420417 5.981007 7.355849 6.743669 6.816769 5.865630 7.540770 1.791142 1.782063 0.000000 9.915759 9.811652 8.298499 12.200854 2.479128 3.235952 4.644501 1.008421 6.884959 6.168987 6.936423 7.840956 8.806319 4.680047 8.736250 7.940825 3.817083 11.143012 4.388081 12.259975 2.018601 10.003630 8.816821 13.336113 6.512611 6.728867 6.435634 8.100313 11.107822 11.450122 5.292775 12.342007 13.209694 4.468524 5.625738 9.249295 10.167608 10.960628 9.843378 8.279348 8.887634 0.000000 10.355112 10.394469 8.395101 12.495552 3.233047 2.575976 5.501554 1.007918 7.086281 6.210774 7.037102 8.237595 9.191963 4.716581 9.206547 8.153169 4.364077 11.465786 3.939266 12.635421 2.068099 10.791468 9.079739 13.674278 6.689705 6.498765 6.333799 8.554759 11.264156 11.811745 4.573758 12.863098 13.534766 5.609196 6.388550 10.155889 10.949261 11.778360 10.134359 8.734922 9.039177 1.735112 0.000000 4.824764 7.003441 6.226738 2.089656 12.356321 12.735335 10.989784 13.998869 8.791670 10.270924 8.029019 8.366528 6.096205 11.089412 7.080975 6.674352 11.414399 4.048428 11.823318 2.651388 12.972598 7.024090 5.584071 1.099954 10.794376 10.455110 8.594557 9.146694 4.237872 4.693718 11.868891 2.996089 2.467634 11.384509 10.276162 7.936271 6.175561 7.247970 4.500509 6.129884 5.976504 14.266203 14.564214 0.000000 4.754340 7.355657 5.464442 2.031023 11.658438 12.004673 10.542230 13.114047 8.547581 10.003018 7.572292 8.354387 5.939610 10.606284 7.147414 6.208915 10.860877 4.422211 11.234997 3.280233 12.194649 7.327506 4.564636 1.092008 10.657717 10.220882 7.972026 9.262801 4.504997 5.339648 11.323122 3.608195 3.627411 10.886527 9.957280 8.080522 6.376424 7.774375 3.558151 5.136440 4.705700 13.358946 13.630490 1.784242 0.000000 4.303371 6.575737 5.859337 2.090804 11.585079 12.239491 10.200689 13.251069 8.441895 9.957036 7.675084 7.986817 5.650559 10.624737 6.655659 6.276724 10.730860 4.035385 11.438929 2.658221 12.296204 6.280295 4.918787 1.099816 10.463158 10.316054 8.270001 8.780181 4.538136 4.751709 11.643031 2.436721 3.063440 10.456989 9.545480 7.058280 5.286552 6.571161 3.870505 5.185416 5.363876 13.404922 13.876824 1.783397 1.784387 0.000000 9.192138 9.194396 7.144855 11.291028 3.261421 1.012705 5.038873 2.547882 5.597716 4.572150 5.576645 6.884369 7.943799 3.283790 7.942836 6.841506 3.704409 10.101549 2.060678 11.378555 2.073018 9.871529 8.126236 12.565634 5.189283 4.548260 4.795803 7.232790 9.743578 10.398840 2.328584 11.763089 12.167612 5.563433 5.666056 9.414986 10.085662 10.844956 9.117314 8.015896 8.156264 3.549733 2.378768 13.348543 12.566578 12.914787 0.000000 0.4924936 0.1005837 0.0916153 1 -1143.33340341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 2.27D+02 6.41D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 3.53D+01 9.27D-01. 141 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 2.72D-01 4.44D-02. 141 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 8.10D-04 2.75D-03. 141 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 1.34D-06 8.54D-05. 97 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 1.26D-09 2.17D-06. 17 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 1.06D-12 7.32D-08. 3 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 1.16D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 822 with 144 vectors. Isotropic polarizability for W= 0.000000 274.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT29541.900S 2021-09-23T00:00:59.000 -14.39039 -14.38657 -14.35665 -10.34982 -10.31489 -10.27860 -10.25576 -10.25195 -10.24755 -10.24102 -10.23668 -10.23369 -10.23222 -10.22767 -10.22726 -10.21693 -10.21280 -10.19398 -10.19219 -1.07159 -1.06145 -1.05506 -1.04450 -1.03265 -0.98682 -0.95587 -0.90652 -0.86560 -0.83205 -0.78412 -0.76204 -0.75904 -0.71686 -0.70062 -0.69958 -0.68403 -0.68238 -0.66839 -0.61703 -0.61277 -0.60702 -0.60345 -0.58735 -0.57227 -0.54368 -0.53684 -0.52568 -0.51836 -0.50955 -0.49886 -0.49540 -0.49175 -0.48155 -0.47655 -0.47128 -0.46147 -0.45640 -0.45574 -0.45283 -0.44381 -0.44008 -0.43132 -0.42509 -0.41391 -0.40917 -0.39976 -0.39060 -0.38604 -0.38275 -0.36910 -0.36487 -0.35345 -0.34849 -0.33470 -0.32479 -0.31311 -0.30852 -0.29257 -0.28240 -0.27011 -0.26331 -0.26069 -0.23750 -0.23002 -0.05862 -0.02782 -0.01286 -0.00342 0.05492 0.06808 0.07976 0.08733 0.09266 0.10132 0.11194 0.11741 0.11833 0.12328 0.12531 0.13080 0.13278 0.14047 0.14121 0.14638 0.14849 0.15631 0.15730 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1.20599 1.21134 1.21748 1.22492 1.23339 1.24814 1.26167 1.27311 1.28773 1.29349 1.30321 1.31327 1.31399 1.32369 1.33936 1.34985 1.35235 1.36369 1.37527 1.38110 1.38946 1.39157 1.40126 1.40555 1.41679 1.43656 1.44525 1.45498 1.47317 1.49323 1.50029 1.51729 1.53679 1.54416 1.56072 1.56444 1.57974 1.60942 1.61443 1.62172 1.66770 1.68043 1.69702 1.71292 1.72841 1.73958 1.74832 1.75485 1.77171 1.77700 1.79083 1.80236 1.80981 1.81351 1.82255 1.83716 1.85334 1.87111 1.87603 1.88472 1.89137 1.89478 1.89732 1.90723 1.91431 1.92157 1.93765 1.94543 1.94884 1.95532 1.95955 1.96419 1.96705 1.97251 1.97911 1.98065 1.98454 1.99057 2.00122 2.01433 2.02189 2.02502 2.03263 2.03375 2.03511 2.03909 2.04099 2.04745 2.04842 2.06088 2.07368 2.07578 2.08115 2.08398 2.10067 2.11416 2.12074 2.12295 2.13317 2.15208 2.16437 2.17783 2.19052 2.20236 2.20775 2.21538 2.22057 2.24228 2.26910 2.28265 2.28455 2.29466 2.30159 2.30887 2.31106 2.32075 2.34589 2.34910 2.36512 2.37884 2.39701 2.41127 2.43049 2.43911 2.45175 2.46727 2.48262 2.49605 2.49898 2.50848 2.51488 2.51699 2.52780 2.53602 2.54200 2.54363 2.55865 2.56091 2.57640 2.58521 2.59446 2.59953 2.59976 2.61376 2.62752 2.63042 2.63675 2.63709 2.64009 2.65354 2.65719 2.66665 2.67419 2.69038 2.69708 2.71315 2.72997 2.74194 2.74376 2.75276 2.75517 2.76543 2.76733 2.78513 2.79809 2.80668 2.82238 2.82797 2.84362 2.84722 2.85592 2.86047 2.87516 2.88887 2.90727 2.91633 2.93437 2.96352 2.97681 2.98863 3.00502 3.01944 3.02693 3.04171 3.06576 3.09397 3.15424 3.16139 3.18379 3.19592 3.20360 3.21480 3.24090 3.25605 3.26008 3.27388 3.29713 3.32475 3.35638 3.38234 3.38693 3.39040 3.42053 3.43111 3.43811 3.44172 3.45249 3.45777 3.46860 3.51863 3.59483 3.66319 3.69119 3.75441 3.94214 3.97123 3.99185 4.06695 4.08248 4.11560 4.15799 4.16589 4.25268 4.30211 4.33355 4.34024 4.35260 4.39461 4.41693 4.44337 4.45383 4.47630 4.54670 4.57580 4.62168 4.67852 4.74270 5.09593 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 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.558156 -0.550575 -0.551863 -0.491384 -0.575459 -0.548838 -0.617054 -0.624550 0.087272 -0.325356 -0.162260 -0.195986 0.277500 0.099403 0.311840 0.319920 0.519665 0.041008 0.123056 0.052929 0.774837 -0.091268 -0.095451 -0.072200 0.146298 0.153620 0.101290 0.109066 0.116905 0.122305 0.187674 0.105573 0.104922 0.317531 0.311051 0.116149 0.129485 0.129189 0.143839 0.113756 0.120363 0.328017 0.326958 0.104800 0.122217 0.105739 0.336223 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C C C C C C C C C C C -0.558156 -0.550575 -0.551863 -0.491384 -0.575459 -0.212615 0.011528 0.030426 0.087272 -0.025438 -0.060970 -0.086920 0.277500 0.099403 0.311840 0.319920 0.519665 0.280217 0.310731 0.263424 0.774837 0.283555 0.282507 0.260556 1.00000 324.594 50.496 285.745 -9.084 1.998 214.054 336.626 60.608 345.168 -12.481 -2.776 250.799 -5.7059 -2.4503 -0.0010 -0.0005 0.0007 4.1792 17.3251 24.3648 29.8901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5032 23.8370 29.7748 36.3258 49.1163 56.3883 69.2114 74.5649 84.7024 106.8241 118.4648 119.8186 155.8140 173.2549 190.6229 192.1324 207.5535 218.7133 224.2223 233.2207 245.1870 274.9671 291.9924 302.4819 313.8567 321.1180 343.2868 353.6280 387.4748 394.3289 426.5861 431.1591 487.9524 493.8589 495.0808 507.9395 545.2796 573.3756 578.9094 595.4698 607.9090 620.7315 623.9964 661.4013 682.6418 727.5876 751.5011 763.7461 780.1031 803.0948 819.0184 864.7855 871.7378 888.3506 915.9353 928.2374 943.5597 955.0771 956.3958 984.5360 1029.1934 1049.7377 1057.8535 1067.9712 1101.5430 1125.1215 1151.9085 1157.2962 1174.0956 1179.4976 1180.3855 1185.7889 1192.5524 1210.2506 1220.8163 1223.3686 1230.5768 1240.4402 1244.6443 1254.1294 1262.3006 1306.0419 1319.0098 1345.3664 1353.7112 1368.5891 1401.3280 1433.8212 1443.1603 1447.4869 1458.5364 1481.6739 1485.0995 1485.9896 1490.2225 1490.9943 1493.3849 1503.4810 1505.5385 1507.8548 1513.7456 1514.5325 1522.2289 1526.1785 1526.8450 1550.4307 1617.0845 1633.2728 1648.3824 1650.5405 1694.9197 1707.2613 2983.8734 2996.1805 3019.5244 3038.1084 3044.1879 3045.4135 3046.4044 3047.0247 3089.0353 3098.6166 3119.7826 3130.6259 3134.2466 3156.7898 3160.3185 3195.6451 3205.0888 3249.4725 3588.7599 3607.2361 3617.5677 3717.7036 3744.3935 4.5925 4.3198 4.9838 3.9138 4.5106 3.1382 2.6745 2.7233 3.0947 5.4372 2.8502 2.6884 1.2041 2.1489 2.5868 2.5262 3.1686 1.7265 2.0966 2.6055 2.6059 2.0863 3.0064 4.8722 2.2981 3.5026 4.5549 2.8671 1.3095 3.9013 5.6209 3.0951 4.8652 1.0659 3.8013 2.8285 3.9565 4.8718 2.7074 1.8536 2.6059 3.6992 1.3262 4.5263 4.7697 7.5947 4.9067 5.5930 5.9514 4.0637 4.0296 2.3553 1.4592 1.4470 3.0345 1.7136 3.0946 3.9580 2.5795 2.4998 1.5249 2.8567 4.7461 3.2305 4.9113 2.0298 3.0926 2.3601 1.2530 1.9733 1.2518 1.3178 1.6789 1.4111 1.4994 1.4791 1.5353 2.6349 3.2894 1.4859 1.1876 1.1190 2.9332 2.4556 4.0388 1.8283 1.2739 2.3787 1.5100 1.9895 3.2393 1.1601 1.1915 1.1940 1.0827 1.0453 1.2122 1.1897 1.2018 1.1537 1.1044 1.0509 2.5125 1.2099 2.2329 5.2545 7.0103 1.4094 6.3478 1.4931 2.8130 6.1772 1.0517 1.0401 1.1027 1.0346 1.0839 1.0347 1.0786 1.0612 1.1029 1.1079 1.1013 1.1025 1.0984 1.1059 1.1081 1.0914 1.0909 1.0954 1.0467 1.0732 1.0531 1.1062 1.1071 0.0005 0.0014 0.0026 0.0030 0.0064 0.0059 0.0075 0.0089 0.0131 0.0366 0.0236 0.0227 0.0172 0.0380 0.0554 0.0549 0.0804 0.0487 0.0621 0.0835 0.0923 0.0929 0.1510 0.2626 0.1334 0.2128 0.3163 0.2112 0.1158 0.3574 0.6027 0.3390 0.6825 0.1532 0.5490 0.4300 0.6931 0.9437 0.5346 0.3872 0.5674 0.8398 0.3042 1.1666 1.3096 2.3688 1.6327 1.9222 2.1339 1.5442 1.5926 1.0378 0.6533 0.6728 1.4999 0.8699 1.6233 2.1272 1.3901 1.4276 0.9517 1.8547 3.1292 2.1709 3.5112 1.5139 2.4177 1.8624 1.0177 1.6175 1.0276 1.0917 1.4068 1.2177 1.3166 1.3042 1.3698 2.3887 3.0023 1.3770 1.1149 1.1246 3.0067 2.6187 4.3607 2.0177 1.4739 2.8812 1.8529 2.4559 4.0600 1.5006 1.5483 1.5534 1.4167 1.3692 1.5928 1.5844 1.6049 1.5455 1.4910 1.4203 3.4302 1.6604 3.0670 7.4419 10.8007 2.2151 10.1622 2.3965 4.7612 10.6081 5.5168 5.5013 5.9238 5.6265 5.9181 5.6540 5.8978 5.8048 6.2007 6.2674 6.3153 6.3666 6.3574 6.4932 6.5207 6.5670 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