Gaussian 16 GINC-MILES GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 30-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (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 313.19860319999975 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;5;6;7;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2164,2.7826,.361;2.8091,2.524,.2325;5.1624,1.4595,.6808;5.5985,-.2899,-.7262;1.5285,-1.3112,-.2906;-3.1274,.1877,.0112;-5.8815,-.5181,-.2456;1.1463,-2.7265,-.4863;1.692,-3.7953,.4013;.2424,-3.4159,.481;.5507,-.2889,-.1261;2.8698,-.9817,-.2685;.966,1.0479,.0569;-.8289,-.5519,-.138;-1.7586,.4786,.026;-3.9592,.8291,-1.0161;-3.5988,-1.1171,.4878;3.3692,.2493,-.1019;2.4163,1.3744,.0768;-5.4277,.8278,-.5931;-5.0808,-1.0498,.8559;.0335,2.0797,.2209;-1.3285,1.7904,.2047;4.8232,.4153,-.1046;-5.6943,-1.1027,-1.0477;1.1337,-2.5467,-1.5613;1.9054,-4.748,-.0834;2.3168,-3.451,1.2254;-.0463,-2.8325,1.3553;-.4577,-4.1295,.0465;3.6087,-1.7729,-.3953;-1.1841,-1.573,-.2769;-3.635,1.869,-1.0553;-3.8774,.199,-1.9018;-3.5066,-1.7946,-.3611;-3.0459,-1.3155,1.406;-6.0137,1.118,-1.4651;-5.4976,1.4068,.3277;-5.1787,-.3253,1.6644;-5.4236,-2.0747,.998;.3677,3.1077,.3611; 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 19 24 24 8 11 12 15 16 17 20 21 25 9 10 26 10 27 28 29 30 13 14 18 31 19 22 15 32 23 20 33 34 21 35 36 19 24 37 38 39 40 23 41 1.3406 1.2248 1.3499 1.2185 1.479 1.4242 1.3814 1.3994 1.4692 1.4669 1.4622 1.4619 1.01 1.4926 1.4926 1.09 1.5005 1.09 1.09 1.09 1.09 1.4117 1.4045 1.3388 1.09 1.4867 1.4004 1.3976 1.09 1.392 1.5282 1.09 1.09 1.5285 1.09 1.09 1.4852 1.4634 1.09 1.09 1.09 1.09 1.3925 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 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 8 8 11 15 15 16 20 20 21 5 5 5 9 10 8 8 10 10 27 8 8 9 9 29 5 5 13 5 5 18 11 11 19 11 11 15 6 6 14 6 6 6 20 20 33 6 6 6 21 21 35 12 12 19 2 2 13 7 7 7 16 16 37 7 7 7 17 17 39 13 13 23 1 1 15 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 16 17 17 21 25 25 9 10 26 26 26 27 28 27 28 28 29 30 29 30 30 13 14 14 18 31 31 19 22 22 15 32 32 14 23 23 20 33 34 33 34 34 21 35 36 35 36 36 19 24 24 13 18 18 16 37 38 37 38 38 17 39 40 39 40 40 23 41 41 15 22 22 4 18 18 121.6525 118.7704 119.5771 118.0601 119.7207 115.6928 110.1117 106.6461 106.6375 120.8004 120.8448 88.6056 135.1357 135.0975 115.6589 115.6589 115.7075 115.707 120.0002 115.6592 115.6593 115.7074 115.7075 119.9997 119.5194 122.6164 117.8642 125.6971 118.8966 115.4062 119.779 121.13 119.091 120.9555 119.7727 119.2719 119.7456 119.9638 120.2906 110.4946 105.8579 105.8581 107.2505 107.2504 120.0003 110.5272 105.8188 105.8189 107.2747 107.2749 119.9999 118.1754 118.3374 123.4872 121.3777 121.3703 117.2519 111.3943 105.5625 105.5623 107.1564 107.1566 120.0003 111.445 105.5425 105.5427 107.1543 107.1541 120.0002 119.7935 120.383 119.8235 120.5163 119.5175 119.9662 125.7743 109.653 124.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 21 21 21 25 25 25 20 20 20 25 25 25 5 5 26 26 5 5 26 26 27 27 28 28 5 5 14 14 5 5 13 13 5 5 31 31 11 11 22 22 11 11 19 19 11 11 32 32 6 6 14 14 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 12 12 24 24 12 12 19 19 13 13 41 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 24 24 24 24 23 23 23 23 9 10 26 9 10 26 13 14 13 14 18 31 18 31 14 23 14 23 20 33 34 20 33 34 21 35 36 21 35 36 16 37 38 16 37 38 17 39 40 17 39 40 27 28 27 28 29 30 29 30 29 30 29 30 19 22 19 22 15 32 15 32 19 24 19 24 2 18 2 18 23 41 23 41 6 23 6 23 1 22 1 22 7 37 38 7 37 38 7 37 38 7 39 40 7 39 40 7 39 40 2 13 2 13 3 4 3 4 1 15 1 15 -125.7907 -54.1394 90.0256 54.2257 125.877 -89.9581 -179.9611 0.0151 0.0225 179.9986 179.9746 -0.0256 -0.0095 179.9903 -119.9991 60.0521 30.4619 -149.487 -159.1439 -43.34 85.0524 49.2245 165.0283 -66.5793 159.6996 -84.4735 43.8726 -49.1687 66.6582 -164.9958 59.5662 175.5412 -56.4089 -55.7573 60.2177 -171.7324 -59.5208 56.4657 -175.5072 55.8082 171.7947 -60.1782 -143.563 4.2331 -19.5901 128.206 -4.1612 143.635 -128.1524 19.6438 147.9576 0.0003 0.0 -147.9573 -0.0339 179.9528 179.9888 -0.0245 -179.9633 0.0367 0.0133 -179.9868 0.0079 179.9708 -179.9919 -0.029 179.9448 0.0317 -0.0422 -179.9552 0.0143 -179.9858 -179.999 0.0009 -179.9405 0.0082 0.0595 -179.9918 -0.1236 179.9297 179.9278 -0.0189 -53.3998 -168.3932 61.5935 -168.3305 76.6761 -53.3373 61.5311 -53.4623 176.5243 53.3351 -61.6597 168.33 -61.5796 -176.5744 53.4153 168.2499 53.2551 -76.7552 -179.9315 -0.0184 0.1076 -179.9793 -149.981 30.0043 29.9798 -150.0348 -179.9395 0.0078 0.0606 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00620 0.00679 0.00850 0.00939 0.01068 0.01205 0.01231 0.01571 0.01665 0.01741 0.01805 0.01944 0.01958 0.02043 0.02079 0.02133 0.02137 0.02155 0.02220 0.02422 0.02510 0.02695 0.02771 0.02934 0.03004 0.03148 0.03260 0.04130 0.04404 0.04437 0.04474 0.04641 0.05439 0.05642 0.05870 0.06105 0.07296 0.08622 0.08828 0.09045 0.09107 0.09253 0.09631 0.09652 0.10525 0.11006 0.11907 0.12574 0.12809 0.14289 0.15305 0.15411 0.15868 0.15991 0.16055 0.16697 0.17364 0.20141 0.22021 0.22770 0.22961 0.23579 0.24069 0.24437 0.24902 0.24978 0.25402 0.25904 0.27156 0.28032 0.28245 0.29263 0.29388 0.30184 0.31268 0.31846 0.32907 0.33418 0.33814 0.34406 0.34611 0.34761 0.34791 0.34802 0.34804 0.34812 0.34813 0.34813 0.34815 0.34818 0.34840 0.34852 0.34869 0.35016 0.35375 0.35468 0.36266 0.36363 0.37648 0.38917 0.41398 0.42098 0.43947 0.44913 0.45071 0.46007 0.46250 0.47274 0.47786 0.50458 0.53513 0.56396 0.60497 0.62538 0.88551 0.93328 -7.17193531e-13 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 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 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 2.57267 2.35341 2.37314 2.39198 2.74185 2.63897 2.57889 2.65095 2.79286 2.77049 2.77276 2.77105 1.92736 2.84256 2.85295 2.05589 2.84748 2.04997 2.04973 2.05051 2.05079 2.66598 2.66329 2.58928 2.04512 2.80799 2.66009 2.64210 2.03992 2.68317 2.89475 2.05802 2.08700 2.90109 2.08883 2.06736 2.75873 2.91859 2.06900 2.07418 2.07390 2.06888 2.58939 2.04822 2.10558 2.09329 2.07990 2.04222 2.05040 1.94966 1.92556 1.89421 1.89500 2.08734 2.09047 1.97942 2.04441 2.04240 2.04250 2.06132 2.07829 2.04637 2.00021 2.04297 2.05264 2.04391 2.08135 2.00686 2.06469 2.11398 2.10421 2.20615 2.02233 2.05470 2.14853 2.05615 2.07851 2.12257 2.07818 2.08232 2.15001 2.10042 2.03149 1.92389 1.90953 1.91571 1.92086 1.91018 1.88322 1.91930 1.94479 1.90111 1.90862 1.90970 1.87967 2.06941 2.01574 2.19803 2.08348 2.20384 1.99557 1.98582 1.90358 1.88516 1.90863 1.89914 1.87852 1.99225 1.88426 1.90420 1.89637 1.90567 1.87776 2.10897 2.07038 2.10360 2.07075 2.07011 2.14221 2.21283 2.05732 2.01284 -2.48686 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2.64210 2.03992 2.68317 2.89475 2.05802 2.08700 2.90109 2.08883 2.06736 2.75873 2.91859 2.06900 2.07418 2.07390 2.06888 2.58939 2.04822 2.10558 2.09329 2.07990 2.04222 2.05040 1.94966 1.92556 1.89421 1.89500 2.08734 2.09047 1.97942 2.04441 2.04240 2.04250 2.06132 2.07829 2.04637 2.00021 2.04297 2.05264 2.04391 2.08135 2.00686 2.06469 2.11398 2.10421 2.20615 2.02233 2.05470 2.14853 2.05615 2.07851 2.12257 2.07818 2.08232 2.15001 2.10042 2.03149 1.92389 1.90953 1.91571 1.92086 1.91018 1.88322 1.91930 1.94479 1.90111 1.90862 1.90970 1.87967 2.06941 2.01574 2.19803 2.08348 2.20384 1.99557 1.98582 1.90358 1.88516 1.90863 1.89914 1.87852 1.99224 1.88426 1.90420 1.89637 1.90567 1.87776 2.10897 2.07038 2.10360 2.07075 2.07011 2.14221 2.21283 2.05732 2.01284 -2.48686 -1.26049 1.26842 0.75635 1.98272 -1.77155 -3.09531 0.02019 -0.05456 3.06093 3.11453 -0.03000 0.07306 -3.07147 -2.18896 1.00847 0.20466 -2.88110 -2.86686 -0.75229 1.31104 0.98162 3.09620 -1.12366 2.87419 -1.28969 0.78152 -0.97790 1.14140 -3.07058 0.89988 3.03578 -1.21055 -1.17437 0.96154 2.99839 -0.90227 1.20813 -3.03926 1.17149 -3.00129 -0.96550 -2.46054 0.04137 0.04523 2.54714 -0.03342 2.46849 -2.54100 -0.03909 2.55941 0.00850 0.02332 -2.52759 0.00470 -3.13587 -3.11095 0.03167 3.14048 -0.01746 -0.02780 3.09745 -0.03440 3.10476 3.11018 -0.03385 -3.13548 0.03078 0.00508 -3.11185 -0.00461 3.11379 3.13796 -0.02683 -3.09133 -0.00352 0.06665 -3.12873 -0.00424 3.12093 -3.09367 0.03149 -0.94773 -3.08085 1.15486 -3.05553 1.09454 -0.95294 1.16087 -0.97224 -3.01972 0.95082 -1.15284 3.08701 -1.18997 2.98956 0.94622 3.03828 0.93461 -1.10872 -3.13219 -0.01726 0.01212 3.12705 -2.89048 0.23090 0.24847 -2.91334 3.09736 -0.02781 -0.02059 3.13742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.216206e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 19 24 24 8 11 12 15 16 17 20 21 25 9 10 26 10 27 28 29 30 13 14 18 31 19 22 15 32 23 20 33 34 21 35 36 19 24 37 38 39 40 23 41 1.3614 1.2454 1.2558 1.2658 1.4509 1.3965 1.3647 1.4028 1.4779 1.4661 1.4673 1.4664 1.0199 1.5042 1.5097 1.0879 1.5068 1.0848 1.0847 1.0851 1.0852 1.4108 1.4094 1.3702 1.0822 1.4859 1.4077 1.3981 1.0795 1.4199 1.5318 1.0891 1.1044 1.5352 1.1054 1.094 1.4599 1.5445 1.0949 1.0976 1.0975 1.0948 1.3702 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 15 15 16 20 20 21 5 5 5 9 10 8 8 10 10 27 8 8 9 9 29 5 5 13 5 5 18 11 11 19 11 11 15 6 6 14 6 6 6 20 20 33 6 6 6 21 21 35 12 12 19 2 2 13 7 7 7 16 16 37 7 7 7 17 17 39 13 13 23 1 1 15 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 16 17 17 21 25 25 9 10 26 26 26 27 28 27 28 28 29 30 29 30 30 13 14 14 18 31 31 19 22 22 15 32 32 14 23 23 20 33 34 33 34 34 21 35 36 35 36 36 19 24 24 13 18 18 16 37 38 37 38 38 17 39 40 39 40 40 23 41 41 15 22 22 4 18 18 120.6409 119.9367 119.1697 117.0107 117.4791 111.7073 110.3263 108.5305 108.5756 119.5957 119.7752 113.4123 117.1359 117.0211 117.0266 118.1051 119.0773 117.2486 114.6034 117.0536 117.6077 117.1076 119.2525 114.9849 118.2983 121.1221 120.5625 126.4032 115.8708 117.7257 123.1016 117.8086 119.0897 121.6142 119.0711 119.3082 123.1866 120.3454 116.396 110.231 109.4082 109.7621 110.0572 109.445 107.9005 109.968 111.4282 108.9258 109.3558 109.4175 107.697 118.5684 115.4935 125.9379 119.3743 126.2708 114.3377 113.779 109.0669 108.0119 109.3563 108.8129 107.6312 114.1472 107.9601 109.1027 108.6539 109.187 107.5878 120.835 118.6241 120.5274 118.6453 118.6084 122.7398 126.7857 117.8756 115.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 21 21 21 25 25 25 20 20 20 25 25 25 5 5 26 26 5 5 26 26 27 27 28 28 5 5 14 14 5 5 13 13 5 5 31 31 11 11 22 22 11 11 19 19 11 11 32 32 6 6 14 14 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 12 12 24 24 12 12 19 19 13 13 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 24 24 24 24 23 23 23 9 10 26 9 10 26 13 14 13 14 18 31 18 31 14 23 14 23 20 33 34 20 33 34 21 35 36 21 35 36 16 37 38 16 37 38 17 39 40 17 39 40 27 28 27 28 29 30 29 30 29 30 29 30 19 22 19 22 15 32 15 32 19 24 19 24 2 18 2 18 23 41 23 41 6 23 6 23 1 22 1 22 7 37 38 7 37 38 7 37 38 7 39 40 7 39 40 7 39 40 2 13 2 13 3 4 3 4 1 15 1 -142.4866 -72.2209 72.6751 43.3357 113.6015 -101.5025 -177.348 1.1569 -3.1261 175.3787 178.4491 -1.7191 4.1858 -175.9824 -125.4183 57.7807 11.7262 -165.0748 -164.259 -43.1028 75.117 56.2429 177.3991 -64.3811 164.6791 -73.8938 44.7777 -56.0296 65.3975 -175.931 51.5592 173.9374 -69.3594 -67.2863 55.0919 171.7951 -51.6964 69.2207 -174.1369 67.1215 -171.9613 -55.3189 -140.9783 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.19860319999975 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-0.19809 -0.18641 -0.03455 -0.00939 0.02062 0.07402 0.08724 0.09148 0.10432 0.10892 0.11712 0.12098 0.13249 0.13814 0.14448 0.14752 0.15419 0.15766 0.16088 0.17041 0.17187 0.17208 0.18155 0.18536 0.19285 0.20492 0.21057 0.21815 0.22750 0.23172 0.24274 0.24449 0.25186 0.25327 0.25893 0.27793 0.27978 0.29296 0.29407 0.30485 0.30819 0.32616 0.35725 0.36873 0.37925 0.39269 0.41019 0.44643 0.45192 0.47471 0.48644 0.49594 0.49847 0.50732 0.51964 0.52409 0.53095 0.53714 0.54093 0.54676 0.55319 0.56234 0.56358 0.56917 0.56982 0.57738 0.58000 0.58847 0.59530 0.60515 0.61846 0.62966 0.63364 0.63541 0.63691 0.64307 0.64463 0.66087 0.66837 0.67283 0.68409 0.69679 0.70670 0.71408 0.71895 0.72844 0.73339 0.74745 0.75865 0.76042 0.77193 0.78409 0.78885 0.79913 0.80346 0.80736 0.82130 0.82971 0.83488 0.84100 0.84679 0.85015 0.85869 0.86276 0.87080 0.87561 0.88726 0.89816 0.89999 0.90543 0.91758 0.91878 0.92472 0.92587 0.93850 0.94217 0.94829 0.95208 0.96777 0.98133 0.98545 0.99571 1.01405 1.02340 1.03110 1.03758 1.05454 1.08093 1.08698 1.09900 1.11415 1.12129 1.12675 1.16765 1.17190 1.18294 1.19201 1.20866 1.21551 1.22043 1.24154 1.24336 1.25869 1.26845 1.27823 1.29174 1.29384 1.30043 1.31515 1.33093 1.34215 1.36769 1.37704 1.37933 1.39156 1.40020 1.41072 1.42547 1.42698 1.44011 1.44110 1.45049 1.47346 1.49565 1.51119 1.51381 1.54341 1.54781 1.56337 1.57702 1.59793 1.60572 1.62017 1.63984 1.65679 1.67668 1.69272 1.70117 1.72396 1.73504 1.73571 1.74101 1.74915 1.76027 1.76132 1.77749 1.79712 1.80315 1.81970 1.82327 1.83291 1.83573 1.84411 1.84869 1.85548 1.86088 1.86580 1.87721 1.88173 1.89480 1.89611 1.90488 1.90726 1.92385 1.93206 1.94197 1.94336 1.95375 1.95919 1.96920 1.97526 1.99168 1.99523 2.00254 2.01864 2.02457 2.02870 2.05153 2.05844 2.06732 2.07567 2.08594 2.09839 2.10712 2.11341 2.12158 2.12748 2.13493 2.13803 2.15721 2.16507 2.17968 2.18639 2.19677 2.20281 2.20715 2.21646 2.22420 2.23730 2.24173 2.26032 2.27958 2.28708 2.29752 2.31284 2.31614 2.31971 2.32522 2.33540 2.34821 2.36787 2.38620 2.39663 2.40380 2.40631 2.41161 2.42174 2.43521 2.46247 2.46699 2.47521 2.48840 2.49590 2.51221 2.52597 2.52887 2.53114 2.53905 2.54741 2.56369 2.57325 2.58724 2.60874 2.61438 2.62033 2.63323 2.64363 2.65073 2.65980 2.68136 2.69300 2.69614 2.71227 2.71587 2.72480 2.74044 2.74877 2.76357 2.77089 2.78459 2.80042 2.81060 2.82155 2.83502 2.83725 2.84389 2.86435 2.86531 2.88253 2.88935 2.91068 2.91468 2.92007 2.94340 2.95847 2.96566 2.97116 2.99443 3.00102 3.03879 3.05945 3.07904 3.11248 3.13292 3.14193 3.20258 3.21937 3.22552 3.24825 3.27471 3.29599 3.30847 3.33237 3.33861 3.37802 3.38745 3.38915 3.46184 3.47548 3.47952 3.48871 3.50960 3.57653 3.58026 3.62454 3.70718 3.91024 4.00904 4.05428 4.11327 4.13438 4.15253 4.17151 4.22228 4.27327 4.38708 4.39910 4.40487 4.43907 4.46866 4.48918 4.51953 4.56178 4.61589 4.64102 4.66191 4.71015 4.74544 4.90213 5.66992 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 F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.308690 -0.601265 -0.651661 -0.670758 -0.552134 -0.525365 -0.514291 0.031492 -0.248474 -0.222701 0.292195 0.098164 0.003141 -0.175094 0.254627 -0.059359 -0.040218 -0.097285 0.341993 -0.068722 -0.074332 -0.202834 0.324553 0.471094 0.249980 0.145087 0.136847 0.139839 0.138819 0.134635 0.131407 0.123097 0.125622 0.096608 0.098737 0.120985 0.110551 0.110971 0.111880 0.111053 0.109808 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -28.2219 -11.9199 -1.3087 30.6639 -294.8907 -146.8945 -136.5465 -23.4459 10.8408 -3.6923 -102.1135 45.8828 56.2307 -23.4459 10.8408 -3.6923 -697.2025 -65.8302 0.1453 -66.0419 -108.3268 -16.8959 -4.3525 7.6665 -12.5759 -13.0194 -15179.1695 -2679.5269 -308.0737 -440.8133 323.5268 -127.9975 65.0300 -16.6792 47.9566 -2309.7026 -1606.4581 -499.2163 -78.5051 -18.8127 22.0952 0 -1147.9470765 5.878E-9 4.678E-6 -75.9188707,34.1127158,41.8061549,-17.4314787,8.0598809,-2.7451469 C01 [X(C17H17F1N3O3)] -11.3285085 -4.7447807 -0.5144841 0.000006501 0.000002289 0.000002741 0.000006013 -0.000006532 -0.000002520 0.000003763 -0.000011540 -0.000005725 -0.000000997 -0.000011189 -0.000006621 -0.000001488 -0.000004143 -0.000002773 0.000001311 0.000004292 0.000002698 -0.000000370 0.000009512 0.000005353 -0.000004325 -0.000003380 -0.000002783 -0.000005627 -0.000005051 -0.000004135 -0.000004408 -0.000002621 -0.000002511 0.000000379 -0.000002509 -0.000001322 -0.000001251 -0.000006705 -0.000003944 0.000002962 -0.000003439 -0.000001285 -0.000000101 0.000000033 -0.000000022 0.000001935 0.000001671 0.000001372 0.000001695 0.000006132 0.000003924 -0.000001010 0.000004976 0.000002658 0.000001272 -0.000007344 -0.000003984 0.000003661 -0.000006271 -0.000002693 0.000002018 0.000008730 0.000005369 -0.000000573 0.000007498 0.000004175 0.000004938 -0.000001678 0.000000100 0.000004367 0.000000876 0.000001389 0.000001620 -0.000010644 -0.000005692 -0.000002082 0.000009871 0.000005157 -0.000005705 -0.000002248 -0.000002503 -0.000007840 -0.000005087 -0.000004581 -0.000004424 -0.000006778 -0.000004827 -0.000002555 -0.000002927 -0.000002197 -0.000005948 -0.000001089 -0.000001899 -0.000002645 -0.000007795 -0.000005041 -0.000002137 0.000000702 -0.000000078 0.000003512 0.000005580 0.000003925 -0.000000194 0.000006320 0.000003536 -0.000002997 0.000005059 0.000002238 -0.000000982 0.000003583 0.000001818 0.000002036 0.000010121 0.000006217 0.000003987 0.000008592 0.000005758 0.000001231 0.000007364 0.000004448 -0.000002489 0.000008106 0.000004098 0.000006948 -0.000002339 0.000000163 313.19860319999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;5;6;7;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1919,2.8172,.3649;2.7694,2.6353,.1933;5.4399,1.4443,.2309;5.4666,-.6688,-.5547;1.4873,-1.2724,-.1566;-3.1773,.2336,.0659;-5.979,-.4796,-.3024;1.0712,-2.6504,-.3383;1.8386,-3.7535,.3377;.4522,-3.4047,.8137;.5406,-.2521,-.0431;2.8115,-.9477,-.2143;1.0001,1.0765,.075;-.8402,-.5325,-.0772;-1.7968,.4808,.0368;-4.0083,.9488,-.9252;-3.6124,-1.156,.2365;3.347,.3076,-.0919;2.441,1.4395,.0784;-5.4851,.8842,-.5235;-5.0972,-1.1967,.6242;.0372,2.0961,.1959;-1.3012,1.8022,.1927;4.8888,.3808,-.1466;-5.9815,-.9722,-1.1954;.6782,-2.856,-1.3317;1.9878,-4.6678,-.2267;2.6681,-3.4792,.9806;.3717,-2.8806,1.7604;-.3699,-4.0772,.5908;3.4939,-1.7732,-.3697;-1.165,-1.5534,-.2096;-3.6835,1.9864,-.9884;-3.878,.4909,-1.9217;-3.4587,-1.7435,-.6871;-3.0168,-1.6196,1.0285;-6.093,1.3637,-1.2976;-5.6241,1.4505,.4065;-5.2129,-.7465,1.6183;-5.4225,-2.2398,.6935;.3759,3.1189,.3138; 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 0 313.19860319999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;5;6;7;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1919,2.8172,.3649;2.7694,2.6353,.1933;5.4399,1.4443,.2309;5.4666,-.6688,-.5547;1.4873,-1.2724,-.1566;-3.1773,.2336,.0659;-5.979,-.4796,-.3024;1.0712,-2.6504,-.3383;1.8386,-3.7535,.3377;.4522,-3.4047,.8137;.5406,-.2521,-.0431;2.8115,-.9477,-.2143;1.0001,1.0765,.075;-.8402,-.5325,-.0772;-1.7968,.4808,.0368;-4.0083,.9488,-.9252;-3.6124,-1.156,.2365;3.347,.3076,-.0919;2.441,1.4395,.0784;-5.4851,.8842,-.5235;-5.0972,-1.1967,.6242;.0372,2.0961,.1959;-1.3012,1.8022,.1927;4.8888,.3808,-.1466;-5.9815,-.9722,-1.1954;.6782,-2.856,-1.3317;1.9878,-4.6678,-.2267;2.6681,-3.4792,.9806;.3717,-2.8806,1.7604;-.3699,-4.0772,.5908;3.4939,-1.7732,-.3697;-1.165,-1.5534,-.2096;-3.6835,1.9864,-.9884;-3.878,.4909,-1.9217;-3.4587,-1.7435,-.6871;-3.0168,-1.6196,1.0285;-6.093,1.3637,-1.2976;-5.6241,1.4505,.4065;-5.2129,-.7465,1.6183;-5.4225,-2.2398,.6935;.3759,3.1189,.3138; 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 19 24 24 8 11 12 15 16 17 20 21 25 9 10 26 10 27 28 29 30 13 14 18 31 19 22 15 32 23 20 33 34 21 35 36 19 24 37 38 39 40 23 41 1.3614 1.2454 1.2558 1.2658 1.4509 1.3965 1.3647 1.4028 1.4779 1.4661 1.4673 1.4664 1.0199 1.5042 1.5097 1.0879 1.5068 1.0848 1.0847 1.0851 1.0852 1.4108 1.4094 1.3702 1.0822 1.4859 1.4077 1.3981 1.0795 1.4199 1.5318 1.0891 1.1044 1.5352 1.1054 1.094 1.4599 1.5445 1.0949 1.0976 1.0975 1.0948 1.3702 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 15 15 16 20 20 21 5 5 5 9 10 8 8 10 10 27 8 8 9 9 29 5 5 13 5 5 18 11 11 19 11 11 15 6 6 14 6 6 6 20 20 33 6 6 6 21 21 35 12 12 19 2 2 13 7 7 7 16 16 37 7 7 7 17 17 39 13 13 23 1 1 15 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 16 17 17 21 25 25 9 10 26 26 26 27 28 27 28 28 29 30 29 30 30 13 14 14 18 31 31 19 22 22 15 32 32 14 23 23 20 33 34 33 34 34 21 35 36 35 36 36 19 24 24 13 18 18 16 37 38 37 38 38 17 39 40 39 40 40 23 41 41 15 22 22 4 18 18 120.6409 119.9367 119.1697 117.0107 117.4791 111.7073 110.3263 108.5305 108.5756 119.5957 119.7752 113.4123 117.1359 117.0211 117.0266 118.1051 119.0773 117.2486 114.6034 117.0536 117.6077 117.1076 119.2525 114.9849 118.2983 121.1221 120.5625 126.4032 115.8708 117.7257 123.1016 117.8086 119.0897 121.6142 119.0711 119.3082 123.1866 120.3454 116.396 110.231 109.4082 109.7621 110.0572 109.445 107.9005 109.968 111.4282 108.9258 109.3558 109.4175 107.697 118.5684 115.4935 125.9379 119.3743 126.2708 114.3377 113.779 109.0669 108.0119 109.3563 108.8129 107.6312 114.1472 107.9601 109.1027 108.6539 109.187 107.5878 120.835 118.6241 120.5274 118.6453 118.6084 122.7398 126.7857 117.8756 115.327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 21 21 21 25 25 25 20 20 20 25 25 25 5 5 26 26 5 5 26 26 27 27 28 28 5 5 14 14 5 5 13 13 5 5 31 31 11 11 22 22 11 11 19 19 11 11 32 32 6 6 14 14 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 12 12 24 24 12 12 19 19 13 13 41 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 24 24 24 24 23 23 23 23 9 10 26 9 10 26 13 14 13 14 18 31 18 31 14 23 14 23 20 33 34 20 33 34 21 35 36 21 35 36 16 37 38 16 37 38 17 39 40 17 39 40 27 28 27 28 29 30 29 30 29 30 29 30 19 22 19 22 15 32 15 32 19 24 19 24 2 18 2 18 23 41 23 41 6 23 6 23 1 22 1 22 7 37 38 7 37 38 7 37 38 7 39 40 7 39 40 7 39 40 2 13 2 13 3 4 3 4 1 15 1 15 -142.4866 -72.2209 72.6751 43.3357 113.6015 -101.5025 -177.348 1.1569 -3.1261 175.3787 178.4491 -1.7191 4.1858 -175.9824 -125.4183 57.7807 11.7262 -165.0748 -164.259 -43.1028 75.117 56.2429 177.3991 -64.3811 164.6791 -73.8938 44.7777 -56.0296 65.3975 -175.931 51.5592 173.9374 -69.3594 -67.2863 55.0919 171.7951 -51.6964 69.2207 -174.1369 67.1215 -171.9613 -55.3189 -140.9783 2.3703 2.5918 145.9404 -1.9149 141.4343 -145.5886 -2.2395 146.6434 0.4871 1.336 -144.8203 0.2695 -179.6721 -178.2441 1.8144 179.936 -1.0005 -1.5929 177.4706 -1.9707 177.8897 178.2003 -1.9393 -179.65 1.7631 0.2908 -178.296 -0.264 178.4069 179.792 -1.537 -177.1199 -0.2018 3.8188 -179.2632 -0.2428 178.8159 -177.2542 1.8045 -54.3009 -176.5196 66.1685 -175.0691 62.7123 -54.5997 66.5131 -55.7055 -173.0174 54.478 -66.0529 176.8724 -68.18 171.289 54.2143 174.0803 53.5494 -63.5253 -179.4613 -0.9888 0.6943 179.1668 -165.6137 13.2282 14.2349 -166.9233 177.4658 -1.5933 -1.1799 179.7611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00482 0.00555 0.00574 0.00625 0.00775 0.00909 0.00972 0.01290 0.01400 0.01572 0.01632 0.01692 0.01758 0.01781 0.01889 0.01956 0.02047 0.02180 0.02382 0.02472 0.02533 0.02597 0.02670 0.02737 0.03262 0.03364 0.03487 0.03687 0.04180 0.04315 0.04401 0.04498 0.04511 0.04760 0.05908 0.05963 0.06104 0.06119 0.07198 0.07442 0.07606 0.08131 0.08548 0.08853 0.08861 0.08924 0.09462 0.09982 0.10528 0.11580 0.11965 0.12033 0.12180 0.15509 0.16084 0.17075 0.17670 0.18131 0.18441 0.18705 0.19394 0.19554 0.20053 0.20498 0.20985 0.21189 0.21472 0.22725 0.23874 0.23952 0.24053 0.24835 0.26032 0.26475 0.26961 0.27428 0.27570 0.28680 0.28838 0.30725 0.30876 0.31766 0.32415 0.32819 0.33254 0.33372 0.33793 0.34092 0.34411 0.34651 0.34794 0.35288 0.35818 0.35895 0.36076 0.36276 0.36347 0.36649 0.36882 0.37232 0.38077 0.38458 0.40416 0.40642 0.43275 0.43393 0.44227 0.46134 0.48263 0.49375 0.50268 0.51751 0.52428 0.56852 0.72993 0.75106 Angle between quadratic step and forces= 80.53 degrees. 1 2 0.00000279 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 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 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 2.57267 2.35341 2.37314 2.39198 2.74185 2.63897 2.57889 2.65095 2.79286 2.77049 2.77276 2.77105 1.92736 2.84256 2.85295 2.05589 2.84748 2.04997 2.04973 2.05051 2.05079 2.66598 2.66329 2.58928 2.04512 2.80799 2.66009 2.64210 2.03992 2.68317 2.89475 2.05802 2.08700 2.90109 2.08883 2.06736 2.75873 2.91859 2.06900 2.07418 2.07390 2.06888 2.58939 2.04822 2.10558 2.09329 2.07990 2.04222 2.05040 1.94966 1.92556 1.89421 1.89500 2.08734 2.09047 1.97942 2.04441 2.04240 2.04250 2.06132 2.07829 2.04637 2.00021 2.04297 2.05264 2.04391 2.08135 2.00686 2.06469 2.11398 2.10421 2.20615 2.02233 2.05470 2.14853 2.05615 2.07851 2.12257 2.07818 2.08232 2.15001 2.10042 2.03149 1.92389 1.90953 1.91571 1.92086 1.91018 1.88322 1.91930 1.94479 1.90111 1.90862 1.90970 1.87967 2.06941 2.01574 2.19803 2.08348 2.20384 1.99557 1.98582 1.90358 1.88516 1.90863 1.89914 1.87852 1.99225 1.88426 1.90420 1.89637 1.90567 1.87776 2.10897 2.07038 2.10360 2.07075 2.07011 2.14221 2.21283 2.05732 2.01284 -2.48686 -1.26049 1.26842 0.75635 1.98272 -1.77155 -3.09531 0.02019 -0.05456 3.06094 3.11452 -0.03000 0.07306 -3.07147 -2.18896 1.00846 0.20466 -2.88110 -2.86686 -0.75229 1.31104 0.98162 3.09620 -1.12366 2.87419 -1.28969 0.78152 -0.97790 1.14140 -3.07058 0.89988 3.03578 -1.21055 -1.17437 0.96153 2.99839 -0.90227 1.20813 -3.03926 1.17149 -3.00129 -0.96550 -2.46054 0.04137 0.04523 2.54714 -0.03342 2.46849 -2.54100 -0.03909 2.55941 0.00850 0.02332 -2.52759 0.00470 -3.13587 -3.11095 0.03167 3.14048 -0.01746 -0.02780 3.09745 -0.03440 3.10476 3.11018 -0.03385 -3.13548 0.03077 0.00508 -3.11185 -0.00461 3.11379 3.13796 -0.02683 -3.09133 -0.00352 0.06665 -3.12873 -0.00424 3.12093 -3.09367 0.03149 -0.94773 -3.08085 1.15486 -3.05553 1.09454 -0.95294 1.16087 -0.97224 -3.01972 0.95082 -1.15284 3.08701 -1.18997 2.98956 0.94622 3.03828 0.93461 -1.10872 -3.13219 -0.01726 0.01212 3.12705 -2.89050 0.23088 0.24845 -2.91336 3.09736 -0.02781 -0.02059 3.13742 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 2.57267 2.35341 2.37314 2.39198 2.74185 2.63897 2.57889 2.65095 2.79286 2.77049 2.77276 2.77105 1.92736 2.84256 2.85295 2.05589 2.84748 2.04997 2.04973 2.05051 2.05079 2.66598 2.66329 2.58928 2.04512 2.80799 2.66009 2.64210 2.03992 2.68317 2.89475 2.05802 2.08700 2.90109 2.08883 2.06736 2.75873 2.91859 2.06900 2.07418 2.07390 2.06888 2.58939 2.04822 2.10558 2.09329 2.07990 2.04222 2.05040 1.94966 1.92556 1.89421 1.89500 2.08734 2.09047 1.97942 2.04441 2.04240 2.04250 2.06132 2.07829 2.04637 2.00021 2.04297 2.05264 2.04391 2.08135 2.00686 2.06469 2.11398 2.10421 2.20615 2.02233 2.05470 2.14853 2.05615 2.07851 2.12257 2.07818 2.08232 2.15001 2.10042 2.03149 1.92389 1.90953 1.91571 1.92086 1.91018 1.88322 1.91930 1.94479 1.90111 1.90862 1.90970 1.87967 2.06941 2.01574 2.19803 2.08348 2.20384 1.99557 1.98582 1.90358 1.88516 1.90863 1.89914 1.87852 1.99224 1.88426 1.90420 1.89637 1.90567 1.87776 2.10897 2.07038 2.10360 2.07075 2.07011 2.14221 2.21283 2.05732 2.01284 -2.48686 -1.26049 1.26842 0.75635 1.98272 -1.77155 -3.09531 0.02019 -0.05456 3.06094 3.11453 -0.03000 0.07306 -3.07147 -2.18896 1.00847 0.20466 -2.88110 -2.86686 -0.75229 1.31104 0.98162 3.09620 -1.12366 2.87419 -1.28969 0.78152 -0.97790 1.14140 -3.07058 0.89988 3.03578 -1.21055 -1.17437 0.96154 2.99839 -0.90227 1.20813 -3.03926 1.17149 -3.00129 -0.96550 -2.46054 0.04137 0.04524 2.54714 -0.03342 2.46849 -2.54100 -0.03909 2.55941 0.00850 0.02332 -2.52759 0.00470 -3.13587 -3.11095 0.03167 3.14048 -0.01746 -0.02780 3.09745 -0.03440 3.10476 3.11018 -0.03385 -3.13548 0.03077 0.00508 -3.11185 -0.00461 3.11379 3.13796 -0.02683 -3.09133 -0.00352 0.06665 -3.12873 -0.00424 3.12093 -3.09367 0.03149 -0.94773 -3.08085 1.15486 -3.05553 1.09454 -0.95294 1.16087 -0.97224 -3.01972 0.95082 -1.15284 3.08701 -1.18997 2.98956 0.94622 3.03828 0.93461 -1.10872 -3.13219 -0.01726 0.01212 3.12705 -2.89050 0.23088 0.24845 -2.91335 3.09736 -0.02781 -0.02059 3.13742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.661801e-13 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 19 24 24 8 11 12 15 16 17 20 21 25 9 10 26 10 27 28 29 30 13 14 18 31 19 22 15 32 23 20 33 34 21 35 36 19 24 37 38 39 40 23 41 1.3614 1.2454 1.2558 1.2658 1.4509 1.3965 1.3647 1.4028 1.4779 1.4661 1.4673 1.4664 1.0199 1.5042 1.5097 1.0879 1.5068 1.0848 1.0847 1.0851 1.0852 1.4108 1.4094 1.3702 1.0822 1.4859 1.4077 1.3981 1.0795 1.4199 1.5318 1.0891 1.1044 1.5352 1.1054 1.094 1.4599 1.5445 1.0949 1.0976 1.0975 1.0948 1.3702 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 15 15 16 20 20 21 5 5 5 9 10 8 8 10 10 27 8 8 9 9 29 5 5 13 5 5 18 11 11 19 11 11 15 6 6 14 6 6 6 20 20 33 6 6 6 21 21 35 12 12 19 2 2 13 7 7 7 16 16 37 7 7 7 17 17 39 13 13 23 1 1 15 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 16 17 17 21 25 25 9 10 26 26 26 27 28 27 28 28 29 30 29 30 30 13 14 14 18 31 31 19 22 22 15 32 32 14 23 23 20 33 34 33 34 34 21 35 36 35 36 36 19 24 24 13 18 18 16 37 38 37 38 38 17 39 40 39 40 40 23 41 41 15 22 22 4 18 18 120.6409 119.9367 119.1697 117.0107 117.4791 111.7073 110.3263 108.5305 108.5756 119.5957 119.7752 113.4123 117.1359 117.0211 117.0266 118.1051 119.0773 117.2486 114.6034 117.0536 117.6077 117.1076 119.2525 114.9849 118.2983 121.1221 120.5625 126.4032 115.8708 117.7257 123.1016 117.8086 119.0897 121.6142 119.0711 119.3082 123.1866 120.3454 116.396 110.231 109.4082 109.7621 110.0572 109.445 107.9005 109.968 111.4282 108.9258 109.3558 109.4175 107.697 118.5684 115.4935 125.9379 119.3743 126.2708 114.3377 113.779 109.0669 108.0119 109.3563 108.8129 107.6312 114.1472 107.9601 109.1027 108.6539 109.187 107.5878 120.835 118.6241 120.5274 118.6453 118.6084 122.7398 126.7857 117.8756 115.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 21 21 21 25 25 25 20 20 20 25 25 25 5 5 26 26 5 5 26 26 27 27 28 28 5 5 14 14 5 5 13 13 5 5 31 31 11 11 22 22 11 11 19 19 11 11 32 32 6 6 14 14 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 12 12 24 24 12 12 19 19 13 13 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 15 15 15 15 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 24 24 24 24 23 23 23 9 10 26 9 10 26 13 14 13 14 18 31 18 31 14 23 14 23 20 33 34 20 33 34 21 35 36 21 35 36 16 37 38 16 37 38 17 39 40 17 39 40 27 28 27 28 29 30 29 30 29 30 29 30 19 22 19 22 15 32 15 32 19 24 19 24 2 18 2 18 23 41 23 41 6 23 6 23 1 22 1 22 7 37 38 7 37 38 7 37 38 7 39 40 7 39 40 7 39 40 2 13 2 13 3 4 3 4 1 15 1 -142.4866 -72.2209 72.6751 43.3357 113.6015 -101.5025 -177.348 1.1569 -3.1261 175.3787 178.4491 -1.7191 4.1858 -175.9824 -125.4183 57.7807 11.7262 -165.0748 -164.259 -43.1028 75.117 56.2429 177.3991 -64.3811 164.6791 -73.8938 44.7777 -56.0296 65.3975 -175.931 51.5592 173.9374 -69.3594 -67.2863 55.0919 171.7951 -51.6964 69.2207 -174.1369 67.1215 -171.9613 -55.3189 -140.9783 2.3703 2.5918 145.9404 -1.9149 141.4343 -145.5886 -2.2395 146.6434 0.4871 1.336 -144.8203 0.2695 -179.6721 -178.2441 1.8144 179.936 -1.0005 -1.5929 177.4706 -1.9707 177.8897 178.2003 -1.9393 -179.65 1.7631 0.2908 -178.296 -0.264 178.4069 179.792 -1.537 -177.1199 -0.2018 3.8188 -179.2632 -0.2428 178.8159 -177.2542 1.8045 -54.3009 -176.5196 66.1685 -175.0691 62.7123 -54.5997 66.5131 -55.7055 -173.0174 54.478 -66.0529 176.8724 -68.18 171.289 54.2143 174.0803 53.5494 -63.5253 -179.4613 -0.9888 0.6943 179.1668 -165.6137 13.2282 14.2349 -166.9233 177.4658 -1.5933 -1.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 41 41 41 1.00e+00 60 F 0.000000 4.967640 0.000000 7.755452 2.924255 0.000000 8.464702 4.330325 2.254557 0.000000 5.525742 4.127537 4.811761 4.044432 0.000000 2.781277 6.414711 8.703400 8.713061 4.906803 0.000000 5.065215 9.299656 11.592079 11.449959 7.509717 2.914387 0.000000 6.406054 5.577276 6.014662 4.826335 1.450925 5.150822 7.376905 0.000000 7.708471 6.457894 6.324332 4.844969 2.554142 6.413338 8.499616 1.504220 0.000000 6.775360 6.499000 6.980664 5.873861 2.561250 5.193280 7.152768 1.509714 1.506823 0.000000 4.129642 3.655230 5.191858 4.969985 1.396480 3.751136 6.528740 2.473996 3.753624 3.268203 0.000000 6.288440 3.606332 3.581545 2.691265 1.364689 6.110714 8.803457 2.437998 3.020603 3.558193 2.381232 0.000000 3.647367 2.361001 4.457665 4.836544 2.410056 4.261670 7.160467 3.750465 4.909278 4.574650 1.410777 2.731698 0.000000 3.639109 4.810101 6.590974 6.326275 2.443552 2.463703 5.144061 2.864808 4.209879 3.273193 1.409352 3.677789 2.449197 0.000000 2.392226 5.051412 7.303076 7.377548 3.727782 1.402820 4.304471 4.262665 5.588898 4.556151 2.450896 4.831169 2.859900 1.398137 0.000000 2.907643 7.073380 9.531503 9.619133 5.977138 1.477917 2.512366 6.252991 7.608744 6.470921 4.786723 7.114229 5.108912 3.598658 2.456686 0.000000 4.221471 7.423160 9.418291 9.126379 5.116130 1.466080 2.519704 4.949645 6.039072 4.680848 4.259390 6.443076 5.126912 2.858729 2.452605 2.436481 0.000000 6.098111 2.415213 2.403348 2.379099 2.441147 6.526720 9.361587 3.740377 4.353454 4.793961 2.862118 1.370186 2.475296 4.270662 5.148347 7.430101 7.119224 0.000000 4.841916 1.245369 3.002724 3.741690 2.884342 5.746339 8.644361 4.333373 5.234297 5.288033 2.547147 2.433450 1.485924 3.831329 4.345096 6.545345 6.588267 1.459855 0.000000 3.920554 8.468616 10.965301 11.061339 7.307569 2.469114 1.467283 7.450709 8.711342 7.445456 6.150725 8.502129 6.515640 4.876671 3.752410 1.531837 2.871829 8.861479 7.968324 0.000000 4.961834 8.760960 10.870131 10.642505 6.631114 2.458338 1.466377 6.410045 7.397655 5.975541 5.755244 7.957001 6.530453 4.365301 3.748587 2.861731 1.535193 8.607064 8.004553 2.407895 0.000000 2.348918 2.784944 5.441976 6.138976 3.684308 3.717392 6.563323 4.887161 6.122368 5.550973 2.413444 4.138837 1.407659 2.784554 2.449090 4.351897 4.888472 3.773173 2.494660 5.699292 6.114597 0.000000 1.361397 4.154978 6.750630 7.243427 4.165421 2.448779 5.228183 5.073038 6.383171 5.529173 2.769082 4.964039 2.415866 2.394980 1.419870 3.050649 3.754255 4.890871 3.761449 4.342925 4.856910 1.370249 0.000000 7.505599 3.112867 1.255813 1.265780 3.781972 8.070279 10.902922 4.878496 5.160515 5.910714 4.395222 2.466657 3.956611 5.801700 6.688831 8.949121 8.647440 1.544452 2.676394 10.392947 10.139201 5.157289 6.360102 0.000000 5.581705 9.566702 11.761020 11.470050 7.546703 3.302788 1.019917 7.300097 8.440417 7.165625 6.662171 8.847675 7.386112 5.279911 4.598010 2.767123 2.774350 9.480385 8.853148 2.035769 2.035521 6.897478 5.615148 11.004284 0.000000 6.580370 6.070681 6.603569 5.321285 2.131479 5.134618 7.143199 1.087932 2.222406 2.226037 2.908538 3.072708 4.188909 3.045978 4.374064 6.050204 4.874224 4.320651 4.852566 7.254590 6.319368 5.221862 5.285853 5.441544 6.922361 0.000000 8.593360 7.356844 7.034461 5.310498 3.432812 7.126594 9.000935 2.218657 1.084799 2.244126 4.650438 3.810285 5.836409 5.012063 6.395345 8.245444 6.626388 5.159508 6.131745 9.314389 7.935377 7.052255 7.270073 5.823321 8.837749 2.493750 0.000000 7.977736 6.165883 5.699633 4.252894 2.749109 6.985049 9.242074 2.230793 1.084671 2.223434 3.998570 2.803068 4.935271 4.702138 6.042133 8.234894 6.737581 3.993938 5.005996 9.368929 8.101667 6.214661 6.653498 4.593740 9.264757 3.113646 1.825667 0.000000 6.401971 6.215361 6.835967 6.017451 2.739727 5.016526 7.095882 2.224141 2.222154 1.085085 3.192252 3.686282 4.346756 3.218587 4.355692 6.407910 4.601029 4.738009 5.076922 7.327536 5.834023 5.227574 5.213901 5.888814 7.262405 3.107411 3.123244 2.497976 0.000000 7.134715 7.421023 8.023069 6.855207 3.445994 5.171121 6.723290 2.230578 2.246421 1.085233 3.982762 4.534743 5.357590 3.637665 4.808132 6.387248 4.378641 5.788649 6.212764 7.212705 5.535890 6.199330 5.965984 6.933389 6.657466 2.507191 2.564346 3.120708 1.830273 0.000000 7.344370 4.502967 3.807823 2.268345 2.079058 6.980136 9.561044 2.576854 2.676200 3.648922 3.337987 1.082232 3.812780 4.517611 5.765127 8.000021 7.158703 2.104377 3.410414 9.365251 8.667605 5.219215 6.007661 2.575915 9.544972 3.166368 3.266136 2.327224 3.938536 4.600000 0.000000 4.526228 5.760805 7.266605 6.699192 2.667650 2.705345 4.933216 2.494070 3.763195 2.662675 2.151744 4.022388 3.418310 1.079481 2.144215 3.854540 2.519243 4.882141 4.695056 4.970333 4.035476 3.863721 3.382320 6.355554 4.950638 2.520572 4.431699 4.451707 2.829113 2.764509 4.666778 0.000000 2.178636 6.592208 9.220381 9.537386 6.168331 2.107122 3.438213 6.673005 8.074527 7.029587 4.873093 7.168883 4.888224 3.906302 2.622504 1.089055 3.373425 7.283529 6.240692 2.162603 3.838134 3.906130 2.665403 8.761828 3.751946 6.526111 8.776177 8.607661 6.905656 7.088057 8.125948 4.413513 0.000000 3.671885 7.297898 9.610636 9.514978 5.917014 2.123128 2.824625 6.072007 7.469900 6.434965 4.858490 7.052268 5.303356 3.698351 2.857842 1.104394 2.727742 7.455361 6.695502 2.166237 3.288789 4.731730 3.581901 8.945332 2.663293 5.684062 7.993289 8.187560 6.556295 6.283866 7.866314 3.804056 1.773440 0.000000 4.848892 7.664092 9.496748 8.990696 4.996597 2.134313 2.845655 4.632857 5.757723 4.506295 4.316616 6.338172 5.330488 2.948764 2.869398 2.758155 1.105359 7.132942 6.747146 3.322425 2.168751 5.267204 4.242742 8.630457 2.686662 4.332049 6.198969 6.582611 4.685630 4.076709 6.959835 2.350574 3.748781 2.587029 0.000000 4.561391 7.230674 9.029897 8.682102 4.670370 2.094434 3.441690 4.431962 5.348469 3.907268 3.959009 5.997161 4.930915 2.672504 2.623629 3.375857 1.094001 6.743019 6.328433 3.843206 2.161100 4.881256 3.917972 8.239019 3.762210 4.555487 5.992781 5.981535 3.688912 3.638364 6.660925 2.228577 4.185126 3.728176 1.775908 0.000000 4.482802 9.076521 11.634033 11.760464 8.106334 3.411395 2.097914 8.267966 9.579723 8.368711 6.941893 9.263246 7.230473 5.716437 4.584562 2.158014 3.854358 9.575188 8.644615 1.094869 3.352696 6.351914 5.037415 11.085639 2.340775 7.978497 10.140295 10.266516 8.316170 8.119343 10.129656 5.829146 2.507883 2.461232 4.119150 4.875834 0.000000 3.694515 8.479393 11.065329 11.332183 7.635641 2.753757 2.086539 7.886588 9.098235 7.788424 6.411256 8.791821 6.643020 5.201139 3.965491 2.153061 3.296918 9.057343 8.071765 1.097609 2.707864 5.701839 4.342453 10.581601 2.926305 7.828510 9.786465 9.663926 7.519364 7.628606 9.702138 5.411674 2.449284 3.064298 4.010813 4.075527 1.769596 0.000000 4.837088 8.785494 10.963843 10.898621 6.951269 2.741165 2.084981 6.851493 7.772157 6.309269 6.008977 8.233522 6.656332 4.694845 3.959437 3.285475 2.153838 8.792545 8.107562 2.705661 1.097461 6.137338 4.881557 10.316502 2.925560 6.917956 8.404250 8.365694 5.980194 5.966953 8.989702 4.514220 4.074650 3.980553 3.063765 2.435789 3.705411 2.542463 0.000000 6.009832 9.545940 11.479453 11.072453 7.028847 3.398877 2.097527 6.587973 7.425798 5.990304 6.328714 8.384145 7.254706 4.950469 4.580252 3.845421 2.158741 9.165786 8.703514 3.353276 1.094802 6.989706 5.794288 10.672250 2.342506 6.457594 7.852095 8.190042 5.926396 5.377355 8.991706 4.406095 4.869661 4.084327 2.451397 2.506835 4.171218 3.706863 1.768931 0.000000 2.586020 2.444826 5.334293 6.404395 4.554141 4.583914 7.329014 5.847574 7.026397 6.543228 3.393861 4.769502 2.148978 3.868379 3.428879 5.046376 5.847014 4.110423 2.672129 6.328252 6.976859 1.083872 2.135685 5.298577 7.709239 6.204717 7.970162 7.016717 6.171485 7.239985 5.841355 4.947586 4.411029 5.477177 6.272900 5.871556 6.893863 6.228356 6.919403 7.904554 0.000000 0.4637373 0.1300057 0.1040942 1 -1147.94707651 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 3.58D+02 9.12D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 7.75D+01 1.05D+00. 123 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 5.68D-01 6.35D-02. 123 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 2.19D-03 4.76D-03. 123 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 4.89D-06 1.59D-04. 94 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 6.31D-09 4.89D-06. 27 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 6.38D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 6.39D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 739 with 126 vectors. Isotropic polarizability for W= 0.000000 287.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25129.500S 2021-09-30T12:17:39.000 -14.35082 -14.31957 -10.26745 -10.24513 -10.23968 -10.23925 -10.23910 -10.23742 -10.22351 -10.21269 -10.21084 -10.20760 -10.20644 -10.19844 -10.19669 -10.19318 -10.19271 -10.19071 -10.16560 -1.21606 -0.99518 -0.98398 -0.97776 -0.95319 -0.89835 -0.89079 -0.86684 -0.84352 -0.77850 -0.76369 -0.75613 -0.74331 -0.68308 -0.65269 -0.64268 -0.63343 -0.62515 -0.60649 -0.57957 -0.57628 -0.54976 -0.53914 -0.53465 -0.50690 -0.49537 -0.48724 -0.47699 -0.46903 -0.46134 -0.45599 -0.44772 -0.44609 -0.43801 -0.43354 -0.42452 -0.41604 -0.41320 -0.40799 -0.39942 -0.38659 -0.38245 -0.37405 -0.36918 -0.36720 -0.36143 -0.35562 -0.35351 -0.34874 -0.34649 -0.34109 -0.33201 -0.31041 -0.30245 -0.27879 -0.25327 -0.23151 -0.22860 -0.20914 -0.20666 -0.20171 -0.19809 -0.18641 -0.03455 -0.00939 0.02062 0.07402 0.08724 0.09148 0.10432 0.10892 0.11712 0.12098 0.13249 0.13814 0.14448 0.14752 0.15419 0.15766 0.16088 0.17041 0.17187 0.17208 0.18155 0.18536 0.19285 0.20492 0.21057 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1.37704 1.37933 1.39156 1.40020 1.41072 1.42547 1.42698 1.44011 1.44110 1.45049 1.47346 1.49565 1.51119 1.51381 1.54341 1.54781 1.56337 1.57702 1.59793 1.60572 1.62017 1.63984 1.65679 1.67668 1.69272 1.70117 1.72396 1.73504 1.73571 1.74101 1.74915 1.76027 1.76132 1.77749 1.79712 1.80315 1.81970 1.82327 1.83291 1.83573 1.84411 1.84869 1.85548 1.86088 1.86580 1.87721 1.88173 1.89480 1.89611 1.90488 1.90726 1.92385 1.93206 1.94197 1.94336 1.95375 1.95919 1.96920 1.97526 1.99168 1.99523 2.00254 2.01864 2.02457 2.02870 2.05153 2.05844 2.06732 2.07567 2.08594 2.09839 2.10712 2.11341 2.12158 2.12748 2.13493 2.13803 2.15721 2.16507 2.17968 2.18639 2.19677 2.20281 2.20715 2.21646 2.22420 2.23730 2.24173 2.26032 2.27958 2.28708 2.29752 2.31284 2.31614 2.31971 2.32522 2.33540 2.34821 2.36787 2.38620 2.39663 2.40380 2.40631 2.41161 2.42174 2.43521 2.46247 2.46699 2.47521 2.48840 2.49590 2.51221 2.52597 2.52887 2.53114 2.53905 2.54741 2.56369 2.57325 2.58724 2.60874 2.61438 2.62033 2.63323 2.64363 2.65073 2.65980 2.68136 2.69300 2.69614 2.71227 2.71587 2.72480 2.74044 2.74877 2.76357 2.77089 2.78459 2.80042 2.81060 2.82155 2.83502 2.83725 2.84389 2.86435 2.86531 2.88253 2.88935 2.91068 2.91468 2.92007 2.94340 2.95847 2.96566 2.97116 2.99443 3.00102 3.03879 3.05945 3.07904 3.11248 3.13292 3.14193 3.20258 3.21937 3.22552 3.24825 3.27471 3.29599 3.30847 3.33237 3.33861 3.37802 3.38745 3.38915 3.46184 3.47548 3.47952 3.48871 3.50960 3.57653 3.58026 3.62454 3.70718 3.91024 4.00904 4.05428 4.11327 4.13438 4.15253 4.17151 4.22228 4.27327 4.38708 4.39910 4.40487 4.43907 4.46866 4.48918 4.51953 4.56178 4.61589 4.64102 4.66191 4.71015 4.74544 4.90213 5.66992 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 F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.308690 -0.601266 -0.651661 -0.670759 -0.552134 -0.525365 -0.514292 0.031492 -0.248474 -0.222701 0.292195 0.098165 0.003141 -0.175094 0.254627 -0.059360 -0.040218 -0.097285 0.341993 -0.068722 -0.074332 -0.202834 0.324553 0.471094 0.249980 0.145087 0.136847 0.139839 0.138819 0.134635 0.131406 0.123097 0.125622 0.096608 0.098737 0.120985 0.110551 0.110971 0.111880 0.111053 0.109808 -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 F O O O N N N C C C C C C C C C C C C C C C C C -0.308690 -0.601266 -0.651661 -0.670759 -0.552134 -0.525365 -0.264312 0.176579 0.028212 0.050753 0.292195 0.229571 0.003141 -0.051997 0.254627 0.162871 0.179505 -0.097285 0.341993 0.152800 0.148601 -0.093026 0.324553 0.471094 -1.00000 393.477 13.159 314.887 3.615 12.369 154.901 419.415 20.013 395.595 1.025 25.684 186.718 -12.0711 -2.8339 -0.0006 0.0005 0.0006 5.6624 28.7865 34.6954 50.8340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0636 33.5766 50.8094 66.0427 72.6211 80.7340 89.3778 132.5997 148.1538 166.9599 186.0936 205.8150 233.1811 259.8233 267.4335 292.9190 305.6954 322.4720 345.9813 353.5497 379.9934 394.8451 408.4890 425.1391 465.1688 471.5852 485.0319 497.9456 539.7072 548.6634 570.5652 621.9606 640.5759 664.3698 691.5130 711.5773 736.5713 743.7526 764.2918 786.8010 793.5180 810.9735 822.2403 841.1835 844.2108 848.8636 853.4866 892.2626 916.1178 917.7474 935.2554 953.4469 971.5873 980.3623 1031.2689 1035.9162 1038.7412 1048.9785 1068.8251 1092.4315 1102.7623 1133.5389 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