Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (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 0 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;42;43;44/rA:44nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7712,-2.6903,-.4716;3.2332,-2.2565,-.3502;5.5411,-1.3271,.4842;5.9401,.7914,-.2794;-2.7757,-.1478,-.01;-5.5534,.4456,.2924;1.8249,1.5092,.3347;-3.576,-.8614,.9932;-3.2971,1.1578,-.4256;-5.0476,-.9034,.5749;-4.7783,1.0513,-.7971;-1.3973,-.3872,-.0431;.8868,.4695,.1345;-.505,.6704,.1598;-6.9738,.3988,-.0529;-.9208,-1.6725,-.2762;1.3444,-.847,-.1048;.4502,-1.907,-.308;1.3343,2.8629,.5813;2.8043,-1.128,-.1446;3.1771,1.2208,.2916;3.7202,.018,.0737;1.1611,3.6296,-.7188;5.1787,-.097,.0622;-5.4531,1.0139,1.1213;-3.2092,-1.8878,.9905;-3.5148,-.2632,1.9023;-3.2286,1.7979,.454;-2.7531,1.4189,-1.3333;-5.6167,-1.2578,1.4343;-5.0981,-1.4415,-.3717;-4.8514,.3554,-1.6328;-5.1585,2.0677,-.8994;-.9015,1.6694,.3409;-7.5692,.3792,.8599;-7.2347,1.2807,-.638;-7.1761,-.4983,-.638;.8216,-2.9153,-.491;.3425,2.7424,1.0171;2.1207,3.3633,1.1463;3.8921,2.0289,.4461;1.0512,2.9258,-1.5438;.2717,4.2566,-.6552;2.0361,4.2566,-.8902; g16 Output=mol.log NProcShared=52 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 25 13 19 21 10 26 27 11 28 29 30 31 32 33 14 16 14 17 34 35 36 37 18 18 20 38 23 39 40 22 22 41 24 42 43 44 1.3406 1.2246 1.35 1.2189 1.4684 1.466 1.3994 1.4681 1.4679 1.4625 1.01 1.4146 1.4608 1.3833 1.5305 1.09 1.09 1.5308 1.09 1.09 1.09 1.09 1.09 1.09 1.3985 1.3905 1.4065 1.4142 1.09 1.09 1.09 1.09 1.3913 1.4016 1.4872 1.09 1.5192 1.09 1.09 1.4832 1.3376 1.09 1.4631 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 8 9 10 10 10 11 11 15 13 13 19 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 6 6 6 35 35 36 1 1 12 13 13 18 16 16 17 7 7 7 23 23 39 2 2 17 7 7 22 20 20 21 19 19 19 42 42 43 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 25 15 25 25 19 21 21 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 17 17 13 34 34 35 36 37 36 37 37 12 18 18 18 20 20 17 38 38 23 39 40 39 40 40 17 22 22 22 41 41 21 24 24 42 43 44 43 44 44 4 22 22 115.6355 118.0252 119.7333 109.88 110.5254 108.9596 110.5362 108.9335 107.9539 118.8331 119.3806 121.7862 110.5281 105.8133 105.8134 107.2797 107.2796 120.0001 110.5472 105.7763 105.7761 107.3076 107.3076 119.9999 111.0167 105.697 105.6971 107.186 107.1862 120.0 111.0705 105.6778 105.6774 107.1823 107.1821 119.9999 119.7121 119.9762 120.3117 123.279 119.5765 117.1445 121.3826 119.0202 119.5972 109.4711 109.4713 109.4711 109.4714 109.4713 109.4711 120.5861 119.5902 119.8237 121.4761 119.8719 118.652 119.8614 119.7032 120.4354 111.1912 105.6996 105.6999 107.1099 107.1098 119.9998 121.4928 121.3619 117.1452 126.1185 118.833 115.0485 117.9073 123.6214 118.4713 109.4711 109.4712 109.4711 109.4711 109.4715 109.4713 125.735 109.6798 124.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 25 25 25 10 10 10 15 15 15 25 25 25 10 10 10 11 11 11 25 25 25 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 39 39 39 40 40 40 2 2 17 17 7 7 41 41 20 20 21 21 5 5 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 35 36 37 35 36 37 35 36 37 14 17 14 17 23 39 40 23 39 40 22 41 22 41 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 18 1 18 12 34 12 34 18 20 18 20 17 38 17 38 16 38 16 38 2 22 2 22 42 43 44 42 43 44 42 43 44 21 24 21 24 20 24 20 24 3 4 3 4 49.6429 165.473 -66.1871 -158.8811 -43.051 85.2889 -49.5931 66.2588 -165.445 159.4485 -84.6996 43.5966 -119.9919 59.9701 30.2858 -149.7522 60.0585 175.9562 -55.8395 -177.6861 -61.7884 66.4159 -59.2195 56.6782 -175.1175 -60.0288 55.8805 -175.9377 177.7221 -66.3686 61.8132 59.2651 175.1745 -56.6437 83.0802 -156.9196 -36.9197 -155.0499 -35.0497 84.9501 -35.9976 84.0026 -155.9976 0.0222 -179.9687 -179.9399 0.0692 -89.9912 25.9052 154.1124 89.97 -154.1337 -25.9265 -0.0599 179.9397 179.9791 -0.0212 -53.8252 -168.7989 61.1488 -168.7366 76.2897 -53.7626 61.0863 -53.8875 176.0602 53.7817 -61.1951 168.7579 -61.1112 -176.0879 53.865 168.6744 53.6976 -76.3494 179.9733 -0.0267 0.0115 -179.9886 0.0484 -179.9787 -179.9899 -0.017 -179.9896 0.0104 0.0015 -179.9985 179.9825 -0.0209 -0.009 179.9877 179.9827 -0.0176 0.0095 -179.9907 0.0036 -179.9961 -179.9931 0.0072 -179.9581 -0.0379 0.0386 179.9588 22.3926 142.3924 -97.6076 -92.6316 27.3681 147.3682 137.4172 -102.583 17.417 179.9699 0.0234 0.0496 -179.8969 -0.0017 179.9476 179.9986 -0.052 -30.0457 149.9419 150.0081 -30.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00245 0.00254 0.00558 0.00670 0.00893 0.01111 0.01155 0.01425 0.01460 0.01585 0.01683 0.01743 0.01809 0.01897 0.02047 0.02071 0.02135 0.02167 0.02177 0.02417 0.02444 0.02574 0.02934 0.03096 0.04093 0.04294 0.04527 0.04600 0.04604 0.04903 0.04960 0.05177 0.05268 0.05556 0.05629 0.05770 0.05976 0.06166 0.06299 0.06299 0.07410 0.08057 0.08127 0.08640 0.08924 0.09049 0.09531 0.09770 0.12269 0.12447 0.12944 0.14106 0.15708 0.15737 0.15923 0.15986 0.16004 0.16010 0.16016 0.16056 0.16138 0.16338 0.17146 0.20028 0.20853 0.21714 0.23112 0.23300 0.23900 0.24094 0.24924 0.25005 0.25037 0.25211 0.25575 0.27420 0.27913 0.29048 0.29728 0.30367 0.31668 0.31758 0.32833 0.33622 0.34411 0.34480 0.34758 0.34764 0.34793 0.34808 0.34811 0.34812 0.34812 0.34813 0.34813 0.34815 0.34816 0.34822 0.34827 0.34843 0.34886 0.35006 0.35080 0.35573 0.35820 0.35927 0.36740 0.37589 0.37882 0.40868 0.41991 0.43134 0.44591 0.45644 0.46049 0.46572 0.46715 0.47234 0.49034 0.51738 0.55706 0.57089 0.67183 0.92304 0.93893 -1.54586586e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.57022 2.35164 2.37326 2.39128 2.77635 2.75666 2.66608 2.85761 2.85696 2.83576 1.93826 2.63241 2.78779 2.57685 2.87547 2.05652 2.08349 2.88120 2.08512 2.06389 2.06085 2.06249 2.06200 2.06081 2.63549 2.67573 2.66885 2.66891 2.04088 2.05800 2.05814 2.05841 2.58851 2.65794 2.81103 2.04799 2.89031 2.06520 2.06247 2.75319 2.58968 2.04863 2.91741 2.06590 2.06743 2.06690 1.94292 2.03975 2.05633 1.92547 1.95763 1.87497 1.95452 1.87635 1.87041 2.13081 2.07958 2.07177 1.92689 1.91906 1.93837 1.87599 1.92144 1.88050 1.92095 1.96470 1.91393 1.91786 1.86559 1.87770 1.92915 1.87550 1.85879 1.94133 1.94146 1.91469 1.93841 1.85719 1.87565 1.93841 1.93836 1.91306 2.15150 2.08646 2.04399 2.12317 2.06478 2.09510 2.11928 2.07507 2.08876 1.89470 1.89435 1.89360 1.92524 1.92678 1.92826 2.06759 2.07973 2.13581 2.06481 2.14798 2.07039 2.10706 2.10698 2.06885 1.97715 1.89849 1.85936 1.94354 1.92209 1.85754 2.08278 2.20475 1.99560 2.21041 2.02246 2.05032 2.06721 2.19400 2.02189 1.95187 1.91276 1.93055 1.88726 1.88951 1.89032 2.21508 2.05500 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2.81103 2.04799 2.89031 2.06520 2.06247 2.75319 2.58968 2.04863 2.91741 2.06590 2.06743 2.06690 1.94292 2.03975 2.05633 1.92547 1.95763 1.87497 1.95452 1.87635 1.87041 2.13081 2.07958 2.07177 1.92689 1.91906 1.93836 1.87599 1.92144 1.88049 1.92095 1.96470 1.91393 1.91787 1.86559 1.87771 1.92915 1.87550 1.85879 1.94133 1.94146 1.91469 1.93841 1.85719 1.87565 1.93841 1.93836 1.91306 2.15150 2.08646 2.04399 2.12317 2.06478 2.09510 2.11928 2.07507 2.08876 1.89470 1.89435 1.89360 1.92524 1.92677 1.92826 2.06759 2.07973 2.13581 2.06481 2.14798 2.07039 2.10706 2.10698 2.06885 1.97715 1.89850 1.85936 1.94354 1.92209 1.85754 2.08277 2.20475 1.99560 2.21041 2.02246 2.05032 2.06721 2.19400 2.02188 1.95187 1.91276 1.93055 1.88726 1.88951 1.89032 2.21508 2.05500 2.01283 1.05139 3.11840 -1.08505 -2.79869 -0.73168 1.34806 -1.04395 1.10196 -3.09154 2.81353 -1.32374 0.76594 -2.16575 1.03094 0.22074 -2.86575 0.94495 3.06627 -1.16611 3.13686 -1.02500 1.02580 -1.09538 1.02594 3.07675 -0.94629 1.16538 -3.06964 -3.13996 -1.02829 1.01988 1.09319 -3.07833 -1.03016 1.00017 3.09309 -1.09417 -3.10709 -1.01417 1.08176 -1.05350 1.03943 3.13535 -0.07581 3.08314 3.11502 -0.00921 -1.38086 0.79040 2.78643 1.71171 -2.40021 -0.40419 -0.00622 3.13512 -3.10026 0.04108 -0.99344 -3.07539 1.06771 -3.08660 1.11464 -1.02545 1.15289 -0.92905 -3.06914 0.99141 -1.07174 3.07770 -1.18175 3.03828 0.90454 3.06881 1.00566 -1.12808 -3.09092 0.06474 -0.00318 -3.13071 -0.01740 3.11282 -3.10724 0.02298 -3.13949 -0.01207 -0.01555 3.11187 3.13971 -0.00483 0.01518 -3.12935 3.10646 -0.00836 -0.02368 -3.13850 0.00396 3.11935 -3.13482 -0.01943 -3.09931 0.03110 0.03933 -3.11345 1.05985 -3.13071 -1.04770 -1.08673 1.00590 3.08890 3.14004 -1.05051 1.03249 3.08568 -0.07050 -0.04381 3.08319 0.03480 -3.09364 -3.10654 0.04822 -0.24052 2.92436 2.88682 -0.23148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.491232e-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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 25 13 19 21 10 26 27 11 28 29 30 31 32 33 14 16 14 17 34 35 36 37 18 18 20 38 23 39 40 22 22 41 24 42 43 44 1.3601 1.2444 1.2559 1.2654 1.4692 1.4588 1.4108 1.5122 1.5118 1.5006 1.0257 1.393 1.4752 1.3636 1.5216 1.0883 1.1025 1.5247 1.1034 1.0922 1.0906 1.0914 1.0912 1.0905 1.3946 1.4159 1.4123 1.4123 1.08 1.089 1.0891 1.0893 1.3698 1.4065 1.4875 1.0838 1.5295 1.0929 1.0914 1.4569 1.3704 1.0841 1.5438 1.0932 1.094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 8 9 10 10 10 11 11 15 13 13 19 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 6 6 6 35 35 36 1 1 12 13 13 18 16 16 17 7 7 7 23 23 39 2 2 17 7 7 22 20 20 21 19 19 19 42 42 43 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 25 15 25 25 19 21 21 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 17 17 13 34 34 35 36 37 36 37 37 12 18 18 18 20 20 17 38 38 23 39 40 39 40 40 17 22 22 22 41 41 21 24 24 42 43 44 43 44 44 4 22 22 111.321 116.8691 117.8191 110.3211 112.1642 107.4279 111.9859 107.5068 107.1666 122.0864 119.1512 118.7038 110.4027 109.9542 111.0602 107.486 110.0906 107.7444 110.0625 112.5689 109.6601 109.8855 106.8903 107.5845 110.5321 107.4584 106.5007 111.2299 111.2375 109.7039 111.0627 106.409 107.467 111.0625 111.0597 109.6102 123.2719 119.5451 117.1119 121.6489 118.3033 120.0403 121.4256 118.8925 119.677 108.5585 108.5383 108.4954 110.308 110.3961 110.4812 118.4643 119.1596 122.373 118.3047 123.0704 118.6248 120.7255 120.721 118.5363 113.2823 108.7757 106.5334 111.3566 110.1276 106.4295 119.3342 126.3226 114.3396 126.647 115.8783 117.4747 118.4425 125.7071 115.8455 111.8339 109.5933 110.6124 108.1318 108.2612 108.3071 126.915 117.7429 115.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 25 25 25 10 10 10 15 15 15 25 25 25 10 10 10 11 11 11 25 25 25 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 39 39 39 40 40 40 2 2 17 17 7 7 41 41 20 20 21 5 5 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 35 36 37 35 36 37 35 36 37 14 17 14 17 23 39 40 23 39 40 22 41 22 41 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 18 1 18 12 34 12 34 18 20 18 20 17 38 17 38 16 38 16 38 2 22 2 22 42 43 44 42 43 44 42 43 44 21 24 21 24 20 24 20 24 3 4 3 60.2401 178.6712 -62.1688 -160.3532 -41.9221 77.2379 -59.8142 63.1377 -177.1325 161.2032 -75.8448 43.8849 -124.0883 59.0688 12.6476 -164.1953 54.1418 175.6845 -66.8132 179.7289 -58.7284 58.7739 -62.7605 58.7822 176.2845 -54.2183 66.7711 -175.8775 -179.9063 -58.9168 58.4346 62.635 -176.3755 -59.0242 57.3057 177.2214 -62.6911 -178.0228 -58.1071 61.9804 -60.3605 59.5551 179.6427 -4.343 176.6511 178.4782 -0.5277 -79.1168 45.287 159.6509 98.0742 -137.522 -23.1581 -0.3567 179.6288 -177.6316 2.3539 -56.9201 -176.2069 61.1753 -176.8491 63.8641 -58.7538 66.0558 -53.2309 -175.8488 56.8038 -61.4062 176.3393 -67.7092 174.0807 51.8262 175.8302 57.6202 -64.6343 -177.0964 3.7091 -0.182 -179.3764 -0.9969 178.3514 -178.0316 1.3167 -179.88 -0.6917 -0.891 178.2973 179.8922 -0.2767 0.8697 -179.2991 177.9871 -0.4788 -1.3568 -179.8228 0.227 178.7258 -179.6118 -1.113 -177.5773 1.7817 2.2533 -178.3877 60.7248 -179.3762 -60.0289 -62.2651 57.6339 176.9812 179.9114 -60.1895 59.1577 176.7964 -4.0394 -2.51 176.6541 1.9937 -177.2521 -177.9916 2.7626 -13.7816 167.5531 165.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.19860319999975 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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 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 H H H -0.291555 -0.551429 -0.717097 -0.617006 -0.532714 -0.413938 -0.566518 -0.069894 -0.058533 -0.093617 -0.099772 0.237702 0.319694 -0.173070 -0.199340 0.316054 0.014236 -0.197928 -0.073588 0.328044 0.080356 -0.011837 -0.324201 0.408243 0.363492 0.166629 0.136197 0.137325 0.170156 0.186420 0.185337 0.186873 0.187433 0.126013 0.185629 0.178277 0.187821 0.117000 0.133732 0.140881 0.126097 0.125994 0.121134 0.125271 -0.00000 -14.39628 -14.37231 -10.27484 -10.26471 -10.26339 -10.25539 -10.25000 -10.24795 -10.24706 -10.24626 -10.24380 -10.24096 -10.23382 -10.22729 -10.20467 -10.19864 -10.19693 -10.18482 -10.16820 -1.22389 -1.03916 -0.99745 -0.98464 -0.97951 -0.96634 -0.89253 -0.86261 -0.81360 -0.80317 -0.78772 -0.76967 -0.74808 -0.73664 -0.70773 -0.69549 -0.66087 -0.65004 -0.64264 -0.62635 -0.59276 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0.64206 0.64353 0.65901 0.66887 0.67207 0.68369 0.68941 0.69483 0.69914 0.70958 0.71512 0.73232 0.74174 0.74684 0.75469 0.76308 0.76608 0.78032 0.79001 0.79349 0.79963 0.80470 0.81831 0.82066 0.82282 0.82939 0.83692 0.85139 0.85483 0.85835 0.86681 0.87072 0.88123 0.88163 0.88992 0.90327 0.90780 0.91019 0.91912 0.92219 0.92660 0.92985 0.93473 0.93997 0.95793 0.96418 0.96914 0.97756 0.98722 1.00585 1.01428 1.02155 1.03675 1.05061 1.05473 1.06211 1.08009 1.09867 1.11241 1.12689 1.13272 1.14779 1.17179 1.18072 1.18777 1.20431 1.21273 1.21923 1.22259 1.23090 1.23975 1.24539 1.26812 1.28223 1.28380 1.28718 1.33151 1.34781 1.35747 1.36855 1.37996 1.38249 1.38991 1.39609 1.40871 1.42565 1.42761 1.44073 1.45713 1.47442 1.48269 1.48671 1.50702 1.51996 1.53648 1.53984 1.56585 1.57235 1.61435 1.61731 1.62763 1.63267 1.64807 1.65234 1.68283 1.70359 1.72182 1.72664 1.73551 1.74021 1.74794 1.75150 1.76550 1.77792 1.78645 1.79815 1.80087 1.80840 1.81810 1.82197 1.83169 1.84055 1.85068 1.85643 1.86123 1.86541 1.86737 1.87982 1.88548 1.88852 1.90042 1.90460 1.91041 1.92215 1.93721 1.94580 1.95007 1.95309 1.96581 1.96857 1.98173 1.99010 1.99174 1.99507 2.00331 2.01720 2.02997 2.03777 2.04198 2.04582 2.04639 2.05948 2.06584 2.06823 2.07959 2.09357 2.10607 2.10867 2.11750 2.12104 2.13021 2.13877 2.15389 2.15728 2.16726 2.18103 2.18687 2.19881 2.20901 2.23459 2.23748 2.25256 2.26305 2.27686 2.28419 2.29081 2.29796 2.29945 2.32172 2.33339 2.33972 2.35008 2.36698 2.36933 2.37917 2.40016 2.40516 2.41897 2.42529 2.43053 2.45701 2.46681 2.48474 2.49436 2.49886 2.51267 2.51930 2.52890 2.54081 2.54918 2.55615 2.57104 2.58181 2.59331 2.59963 2.60464 2.63061 2.63441 2.64299 2.64780 2.66003 2.67323 2.67454 2.68435 2.70433 2.70712 2.71796 2.73457 2.74702 2.75806 2.76684 2.77211 2.79080 2.79521 2.81390 2.81728 2.81955 2.82765 2.83365 2.83567 2.85425 2.86570 2.88962 2.89551 2.91087 2.91527 2.91931 2.93766 2.94175 2.95536 2.96398 2.99276 3.02896 3.05206 3.07557 3.10776 3.12294 3.12985 3.15834 3.19203 3.20716 3.21520 3.21674 3.25032 3.27263 3.28398 3.30046 3.30503 3.30948 3.36595 3.40328 3.40782 3.44180 3.45278 3.45897 3.46166 3.46303 3.48962 3.53512 3.54051 3.62458 3.70415 3.90702 4.00626 4.08588 4.12747 4.13347 4.14774 4.16699 4.22897 4.27843 4.35684 4.39601 4.40594 4.42553 4.44010 4.46656 4.49287 4.52253 4.61127 4.64360 4.66327 4.68948 4.73922 4.89497 5.68491 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 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 H H H -0.305697 -0.598118 -0.650205 -0.669728 -0.527007 -0.448716 -0.547702 -0.082276 -0.068065 -0.075550 -0.079850 0.246063 0.304300 -0.170069 -0.194370 0.330216 0.005667 -0.196257 -0.079999 0.345192 0.098053 -0.090582 -0.321071 0.472396 0.366401 0.167957 0.138459 0.140490 0.167864 0.184084 0.184402 0.185695 0.184268 0.125814 0.182844 0.182809 0.187247 0.116589 0.138211 0.140146 0.132293 0.124417 0.126721 0.126663 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -56.5237 11.7602 1.6762 57.7585 -152.5863 -137.8101 -133.1649 10.3294 -12.7663 -1.4911 -11.3992 3.3770 8.0222 10.3294 -12.7663 -1.4911 -1931.4737 43.1037 -5.8950 -89.7316 133.1619 2.6698 -17.2313 -9.3460 5.1436 10.6795 -11362.5137 -2150.7562 -314.8202 -63.4029 -472.5876 114.2122 31.7595 -50.5614 38.6132 -2425.0069 -1793.3107 -414.9822 7.6389 -15.2703 -1.3050 0 -1149.6514365 4.112E-9 3.62E-6 -8.4750208,2.5107308,5.96429,7.6796889,-9.4914353,-1.1086265 C01 [X(C17H20F1N3O3)] -22.238149 4.6268061 0.6594511 -0.000000092 0.000001092 -0.000009257 -0.000000521 0.000000311 -0.000005187 -0.000000004 -0.000001616 -0.000000271 -0.000000073 -0.000001593 0.000006076 0.000000823 0.000000356 -0.000002564 -0.000000876 -0.000000115 -0.000003196 -0.000000570 -0.000001279 0.000004520 -0.000001246 -0.000002367 -0.000005501 0.000000164 0.000001043 0.000001170 -0.000000101 -0.000001088 -0.000006590 0.000000490 0.000002085 -0.000000441 -0.000001155 0.000000026 -0.000002554 -0.000000050 -0.000000175 0.000000999 0.000000340 -0.000000379 0.000000938 0.000000760 0.000001146 -0.000003801 0.000000206 0.000000439 -0.000005812 0.000000351 -0.000000307 -0.000002094 -0.000000277 0.000000707 -0.000005598 -0.000000075 -0.000001354 0.000008254 -0.000000373 -0.000000112 -0.000002247 0.000000575 -0.000001504 0.000004806 0.000000095 -0.000000490 0.000001721 0.000000859 0.000002269 0.000010001 -0.000000445 -0.000000890 0.000002282 -0.000000645 -0.000002773 -0.000001774 -0.000000843 -0.000002454 -0.000008050 -0.000001285 -0.000005139 -0.000004263 -0.000000304 -0.000002053 0.000002119 0.000000678 0.000002790 0.000002304 -0.000001029 -0.000002804 -0.000008328 0.000000080 0.000001823 -0.000008023 0.000001109 0.000005061 -0.000001610 0.000000603 0.000002473 0.000002412 -0.000000015 -0.000000834 0.000003714 -0.000000458 -0.000000919 -0.000005924 0.000000236 0.000001389 -0.000001395 0.000000620 0.000003826 -0.000005487 -0.000000153 0.000000814 -0.000008219 -0.000000652 -0.000003273 0.000008075 -0.000000269 -0.000002749 0.000010146 -0.000000177 -0.000001598 0.000007527 0.000001317 0.000004020 0.000007938 0.000000963 0.000002025 0.000012747 0.000001417 0.000004172 0.000010438 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;42;43;44/rA:44nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7475,-2.6825,-.4139;3.2047,-2.3705,-.3061;5.8069,-1.2322,.3589;5.8524,1.0138,.1562;-2.7973,-.1576,-.0387;-5.6114,.4089,.2899;1.8301,1.4749,.2847;-3.5988,-.9155,.9317;-3.286,1.2098,-.1774;-5.0512,-.9824,.4829;-4.7347,1.2018,-.6526;-1.4011,-.3577,-.0071;.909,.4429,.1207;-.483,.6795,.1552;-7.0428,.3855,-.1599;-.8772,-1.6571,-.2119;1.3988,-.869,-.0628;.4687,-1.9114,-.2261;1.4135,2.8846,.4097;2.8494,-1.1968,-.0948;3.1623,1.1842,.2735;3.7279,-.0546,.1204;1.0698,3.5346,-.9314;5.2681,-.1072,.2124;-5.5881,.8785,1.2015;-3.2304,-1.9372,1.0003;-3.5333,-.4664,1.9365;-3.2015,1.7869,.7593;-2.7047,1.7322,-.9403;-5.6715,-1.4847,1.226;-5.1449,-1.4904,-.4786;-4.824,.7258,-1.6305;-5.1372,2.2142,-.7003;-.8511,1.6807,.3234;-7.6277,-.1674,.5737;-7.3999,1.4119,-.2321;-7.0917,-.1042,-1.1316;.8406,-2.9164,-.3881;.574,2.9428,1.1069;2.2438,3.4131,.8814;3.8317,2.0276,.3993;.2408,3.025,-1.4297;.7809,4.5774,-.7703;1.9347,3.5172,-1.6007; 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 0 313.19860319999975 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;42;43;44/rA:44nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7475,-2.6825,-.4139;3.2047,-2.3705,-.3061;5.8069,-1.2322,.3589;5.8524,1.0138,.1562;-2.7973,-.1576,-.0387;-5.6114,.4089,.2899;1.8301,1.4749,.2847;-3.5988,-.9155,.9317;-3.286,1.2098,-.1774;-5.0512,-.9824,.4829;-4.7347,1.2018,-.6526;-1.4011,-.3577,-.0071;.909,.4429,.1207;-.483,.6795,.1552;-7.0428,.3855,-.1599;-.8772,-1.6571,-.2119;1.3988,-.869,-.0628;.4687,-1.9114,-.2261;1.4135,2.8846,.4097;2.8494,-1.1968,-.0948;3.1623,1.1842,.2735;3.7279,-.0546,.1204;1.0698,3.5346,-.9314;5.2681,-.1072,.2124;-5.5881,.8785,1.2015;-3.2304,-1.9372,1.0003;-3.5333,-.4664,1.9365;-3.2015,1.7869,.7593;-2.7047,1.7322,-.9403;-5.6715,-1.4847,1.226;-5.1449,-1.4904,-.4786;-4.824,.7258,-1.6305;-5.1372,2.2142,-.7003;-.8511,1.6807,.3234;-7.6277,-.1674,.5737;-7.3999,1.4119,-.2321;-7.0917,-.1042,-1.1316;.8406,-2.9164,-.3881;.574,2.9428,1.1069;2.2438,3.4131,.8814;3.8317,2.0276,.3993;.2408,3.025,-1.4297;.7809,4.5774,-.7703;1.9347,3.5172,-1.6007; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 25 13 19 21 10 26 27 11 28 29 30 31 32 33 14 16 14 17 34 35 36 37 18 18 20 38 23 39 40 22 22 41 24 42 43 44 1.3601 1.2444 1.2559 1.2654 1.4692 1.4588 1.4108 1.5122 1.5118 1.5006 1.0257 1.393 1.4752 1.3636 1.5216 1.0883 1.1025 1.5247 1.1034 1.0922 1.0906 1.0914 1.0912 1.0905 1.3946 1.4159 1.4123 1.4123 1.08 1.089 1.0891 1.0893 1.3698 1.4065 1.4875 1.0838 1.5295 1.0929 1.0914 1.4569 1.3704 1.0841 1.5438 1.0932 1.094 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 8 9 10 10 10 11 11 15 13 13 19 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 6 6 6 35 35 36 1 1 12 13 13 18 16 16 17 7 7 7 23 23 39 2 2 17 7 7 22 20 20 21 19 19 19 42 42 43 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 25 15 25 25 19 21 21 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 17 17 13 34 34 35 36 37 36 37 37 12 18 18 18 20 20 17 38 38 23 39 40 39 40 40 17 22 22 22 41 41 21 24 24 42 43 44 43 44 44 4 22 22 111.321 116.8691 117.8191 110.3211 112.1642 107.4279 111.9859 107.5068 107.1666 122.0864 119.1512 118.7038 110.4027 109.9542 111.0602 107.486 110.0906 107.7444 110.0625 112.5689 109.6601 109.8855 106.8903 107.5845 110.5321 107.4584 106.5007 111.2299 111.2375 109.7039 111.0627 106.409 107.467 111.0625 111.0597 109.6102 123.2719 119.5451 117.1119 121.6489 118.3033 120.0403 121.4256 118.8925 119.677 108.5585 108.5383 108.4954 110.308 110.3961 110.4812 118.4643 119.1596 122.373 118.3047 123.0704 118.6248 120.7255 120.721 118.5363 113.2823 108.7757 106.5334 111.3566 110.1276 106.4295 119.3342 126.3226 114.3396 126.647 115.8783 117.4747 118.4425 125.7071 115.8455 111.8339 109.5933 110.6124 108.1318 108.2612 108.3071 126.915 117.7429 115.3265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 25 25 25 10 10 10 15 15 15 25 25 25 10 10 10 11 11 11 25 25 25 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 39 39 39 40 40 40 2 2 17 17 7 7 41 41 20 20 21 21 5 5 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 35 36 37 35 36 37 35 36 37 14 17 14 17 23 39 40 23 39 40 22 41 22 41 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 18 1 18 12 34 12 34 18 20 18 20 17 38 17 38 16 38 16 38 2 22 2 22 42 43 44 42 43 44 42 43 44 21 24 21 24 20 24 20 24 3 4 3 4 60.2401 178.6712 -62.1688 -160.3532 -41.9221 77.2379 -59.8142 63.1377 -177.1325 161.2032 -75.8448 43.8849 -124.0883 59.0688 12.6476 -164.1953 54.1418 175.6845 -66.8132 179.7289 -58.7284 58.7739 -62.7605 58.7822 176.2845 -54.2183 66.7711 -175.8775 -179.9063 -58.9168 58.4346 62.635 -176.3755 -59.0242 57.3057 177.2214 -62.6911 -178.0228 -58.1071 61.9804 -60.3605 59.5551 179.6427 -4.343 176.6511 178.4782 -0.5277 -79.1168 45.287 159.6509 98.0742 -137.522 -23.1581 -0.3567 179.6288 -177.6316 2.3539 -56.9201 -176.2069 61.1753 -176.8491 63.8641 -58.7538 66.0558 -53.2309 -175.8488 56.8038 -61.4062 176.3393 -67.7092 174.0807 51.8262 175.8302 57.6202 -64.6343 -177.0964 3.7091 -0.182 -179.3764 -0.9969 178.3514 -178.0316 1.3167 -179.88 -0.6917 -0.891 178.2973 179.8922 -0.2767 0.8697 -179.2991 177.9871 -0.4788 -1.3568 -179.8228 0.227 178.7258 -179.6118 -1.113 -177.5773 1.7817 2.2533 -178.3877 60.7248 -179.3762 -60.0289 -62.2651 57.6339 176.9812 179.9114 -60.1895 59.1577 176.7964 -4.0394 -2.51 176.6541 1.9937 -177.2521 -177.9916 2.7626 -13.7816 167.5531 165.4018 -13.2635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00253 0.00254 0.00501 0.00523 0.00579 0.00745 0.00765 0.00813 0.00982 0.01372 0.01426 0.01622 0.01668 0.01909 0.01935 0.02001 0.02051 0.02084 0.02387 0.02514 0.02691 0.02739 0.02850 0.03468 0.03928 0.03968 0.04123 0.04412 0.04449 0.04463 0.04502 0.04533 0.04559 0.04658 0.04821 0.04836 0.04916 0.05013 0.05814 0.06197 0.06579 0.07187 0.07626 0.07950 0.08343 0.08746 0.08933 0.09412 0.09991 0.11760 0.11920 0.12044 0.12261 0.12400 0.12507 0.12578 0.13352 0.13556 0.15770 0.16291 0.17242 0.17301 0.17828 0.18336 0.18370 0.18696 0.19268 0.19600 0.20116 0.20586 0.20898 0.21199 0.21490 0.22283 0.22617 0.23173 0.24859 0.25035 0.25726 0.26011 0.26974 0.28455 0.28720 0.29328 0.29969 0.30658 0.31513 0.31822 0.32568 0.32906 0.33423 0.34027 0.34159 0.34248 0.34635 0.34757 0.34775 0.34799 0.34913 0.35133 0.35164 0.35267 0.35294 0.35382 0.35443 0.35913 0.36199 0.36670 0.37271 0.37836 0.38570 0.39991 0.40996 0.42334 0.43426 0.44428 0.45827 0.48070 0.49157 0.51102 0.52081 0.52531 0.57200 0.73389 0.75289 Angle between quadratic step and forces= 70.01 degrees. 1 2 0.00000657 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.57022 2.35164 2.37326 2.39128 2.77635 2.75666 2.66608 2.85761 2.85696 2.83576 1.93826 2.63241 2.78779 2.57685 2.87547 2.05652 2.08349 2.88120 2.08512 2.06389 2.06085 2.06249 2.06200 2.06081 2.63549 2.67573 2.66885 2.66891 2.04088 2.05800 2.05814 2.05841 2.58851 2.65794 2.81103 2.04799 2.89031 2.06520 2.06247 2.75319 2.58968 2.04863 2.91741 2.06590 2.06743 2.06690 1.94292 2.03975 2.05633 1.92547 1.95763 1.87497 1.95452 1.87635 1.87041 2.13081 2.07958 2.07177 1.92689 1.91906 1.93837 1.87599 1.92144 1.88050 1.92095 1.96470 1.91393 1.91786 1.86559 1.87770 1.92915 1.87550 1.85879 1.94133 1.94146 1.91469 1.93841 1.85719 1.87565 1.93841 1.93836 1.91306 2.15150 2.08646 2.04399 2.12317 2.06478 2.09510 2.11928 2.07507 2.08876 1.89470 1.89435 1.89360 1.92524 1.92678 1.92826 2.06759 2.07973 2.13581 2.06481 2.14798 2.07039 2.10706 2.10698 2.06885 1.97715 1.89849 1.85936 1.94354 1.92209 1.85754 2.08278 2.20475 1.99560 2.21041 2.02246 2.05032 2.06721 2.19400 2.02189 1.95187 1.91276 1.93055 1.88726 1.88951 1.89032 2.21508 2.05500 2.01283 1.05139 3.11840 -1.08505 -2.79869 -0.73168 1.34806 -1.04395 1.10196 -3.09155 2.81353 -1.32374 0.76594 -2.16575 1.03095 0.22074 -2.86575 0.94495 3.06627 -1.16611 3.13686 -1.02500 1.02580 -1.09538 1.02594 3.07675 -0.94629 1.16538 -3.06964 -3.13996 -1.02829 1.01988 1.09319 -3.07833 -1.03017 1.00017 3.09310 -1.09417 -3.10708 -1.01416 1.08176 -1.05349 1.03943 3.13536 -0.07580 3.08314 3.11503 -0.00921 -1.38085 0.79041 2.78643 1.71172 -2.40021 -0.40419 -0.00623 3.13511 -3.10026 0.04108 -0.99344 -3.07539 1.06771 -3.08660 1.11464 -1.02545 1.15289 -0.92905 -3.06914 0.99141 -1.07174 3.07770 -1.18175 3.03828 0.90454 3.06882 1.00566 -1.12808 -3.09092 0.06474 -0.00318 -3.13071 -0.01740 3.11282 -3.10724 0.02298 -3.13950 -0.01207 -0.01555 3.11187 3.13971 -0.00483 0.01518 -3.12936 3.10646 -0.00836 -0.02368 -3.13850 0.00396 3.11935 -3.13482 -0.01942 -3.09931 0.03110 0.03933 -3.11345 1.05985 -3.13070 -1.04770 -1.08673 1.00590 3.08890 3.14005 -1.05051 1.03250 3.08568 -0.07050 -0.04381 3.08320 0.03480 -3.09363 -3.10654 0.04822 -0.24053 2.92435 2.88681 -0.23149 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 2.57022 2.35164 2.37326 2.39128 2.77635 2.75666 2.66608 2.85761 2.85696 2.83576 1.93826 2.63240 2.78779 2.57685 2.87547 2.05652 2.08349 2.88120 2.08511 2.06389 2.06085 2.06249 2.06200 2.06081 2.63549 2.67573 2.66885 2.66891 2.04089 2.05800 2.05814 2.05841 2.58851 2.65794 2.81103 2.04799 2.89031 2.06520 2.06247 2.75319 2.58968 2.04863 2.91741 2.06590 2.06743 2.06690 1.94292 2.03975 2.05633 1.92547 1.95763 1.87497 1.95452 1.87635 1.87041 2.13081 2.07958 2.07177 1.92689 1.91906 1.93836 1.87599 1.92144 1.88049 1.92095 1.96470 1.91393 1.91787 1.86559 1.87771 1.92915 1.87550 1.85879 1.94133 1.94146 1.91469 1.93841 1.85719 1.87565 1.93841 1.93836 1.91306 2.15150 2.08646 2.04399 2.12317 2.06478 2.09510 2.11928 2.07507 2.08876 1.89470 1.89435 1.89360 1.92524 1.92677 1.92826 2.06759 2.07973 2.13581 2.06480 2.14798 2.07039 2.10706 2.10698 2.06885 1.97715 1.89849 1.85936 1.94354 1.92209 1.85755 2.08277 2.20475 1.99560 2.21041 2.02246 2.05032 2.06721 2.19400 2.02189 1.95187 1.91276 1.93055 1.88726 1.88951 1.89031 2.21508 2.05500 2.01283 1.05139 3.11840 -1.08505 -2.79868 -0.73167 1.34806 -1.04395 1.10197 -3.09154 2.81352 -1.32375 0.76593 -2.16576 1.03094 0.22074 -2.86575 0.94495 3.06627 -1.16611 3.13686 -1.02501 1.02580 -1.09538 1.02594 3.07674 -0.94629 1.16538 -3.06964 -3.13995 -1.02829 1.01988 1.09319 -3.07833 -1.03016 1.00017 3.09309 -1.09417 -3.10709 -1.01416 1.08176 -1.05349 1.03943 3.13535 -0.07580 3.08314 3.11502 -0.00921 -1.38085 0.79040 2.78643 1.71172 -2.40021 -0.40418 -0.00622 3.13512 -3.10026 0.04108 -0.99344 -3.07539 1.06771 -3.08660 1.11464 -1.02545 1.15289 -0.92905 -3.06914 0.99141 -1.07174 3.07770 -1.18175 3.03828 0.90453 3.06881 1.00566 -1.12809 -3.09092 0.06474 -0.00318 -3.13071 -0.01740 3.11282 -3.10724 0.02298 -3.13949 -0.01207 -0.01555 3.11187 3.13971 -0.00483 0.01518 -3.12936 3.10646 -0.00836 -0.02368 -3.13850 0.00396 3.11935 -3.13482 -0.01943 -3.09931 0.03110 0.03933 -3.11345 1.05985 -3.13070 -1.04770 -1.08673 1.00590 3.08890 3.14005 -1.05051 1.03250 3.08568 -0.07050 -0.04381 3.08319 0.03480 -3.09363 -3.10654 0.04821 -0.24052 2.92436 2.88682 -0.23148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.585268e-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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 25 13 19 21 10 26 27 11 28 29 30 31 32 33 14 16 14 17 34 35 36 37 18 18 20 38 23 39 40 22 22 41 24 42 43 44 1.3601 1.2444 1.2559 1.2654 1.4692 1.4588 1.4108 1.5122 1.5118 1.5006 1.0257 1.393 1.4752 1.3636 1.5216 1.0883 1.1025 1.5247 1.1034 1.0922 1.0906 1.0914 1.0912 1.0905 1.3946 1.4159 1.4123 1.4123 1.08 1.089 1.0891 1.0893 1.3698 1.4065 1.4875 1.0838 1.5295 1.0929 1.0914 1.4569 1.3704 1.0841 1.5438 1.0932 1.094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 8 9 10 10 10 11 11 15 13 13 19 5 5 5 10 10 26 5 5 5 11 11 28 6 6 6 8 8 30 6 6 6 9 9 32 5 5 14 7 7 14 12 12 13 6 6 6 35 35 36 1 1 12 13 13 18 16 16 17 7 7 7 23 23 39 2 2 17 7 7 22 20 20 21 19 19 19 42 42 43 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 25 15 25 25 19 21 21 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 16 16 14 17 17 13 34 34 35 36 37 36 37 37 12 18 18 18 20 20 17 38 38 23 39 40 39 40 40 17 22 22 22 41 41 21 24 24 42 43 44 43 44 44 4 22 22 111.321 116.8691 117.8191 110.3211 112.1642 107.4279 111.9859 107.5068 107.1666 122.0864 119.1512 118.7038 110.4027 109.9542 111.0602 107.486 110.0906 107.7444 110.0625 112.5689 109.6601 109.8855 106.8903 107.5845 110.5321 107.4584 106.5007 111.2299 111.2375 109.7039 111.0627 106.409 107.467 111.0625 111.0597 109.6102 123.2719 119.5451 117.1119 121.6489 118.3033 120.0403 121.4256 118.8925 119.677 108.5585 108.5383 108.4954 110.308 110.3961 110.4812 118.4643 119.1596 122.373 118.3047 123.0704 118.6248 120.7255 120.721 118.5363 113.2823 108.7757 106.5334 111.3566 110.1276 106.4295 119.3342 126.3226 114.3396 126.647 115.8783 117.4747 118.4425 125.7071 115.8455 111.8339 109.5933 110.6124 108.1318 108.2612 108.3071 126.915 117.7429 115.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 25 25 25 10 10 10 15 15 15 25 25 25 10 10 10 11 11 11 25 25 25 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 39 39 39 40 40 40 2 2 17 17 7 7 41 41 20 20 21 5 5 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 10 26 27 10 26 27 11 28 29 11 28 29 14 16 14 16 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 35 36 37 35 36 37 35 36 37 14 17 14 17 23 39 40 23 39 40 22 41 22 41 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 13 34 13 34 1 18 1 18 12 34 12 34 18 20 18 20 17 38 17 38 16 38 16 38 2 22 2 22 42 43 44 42 43 44 42 43 44 21 24 21 24 20 24 20 24 3 4 3 60.2401 178.6712 -62.1688 -160.3532 -41.9221 77.2379 -59.8142 63.1377 -177.1325 161.2032 -75.8448 43.8849 -124.0883 59.0688 12.6476 -164.1953 54.1418 175.6845 -66.8132 179.7289 -58.7284 58.7739 -62.7605 58.7822 176.2845 -54.2183 66.7711 -175.8775 -179.9063 -58.9168 58.4346 62.635 -176.3755 -59.0242 57.3057 177.2214 -62.6911 -178.0228 -58.1071 61.9804 -60.3605 59.5551 179.6427 -4.343 176.6511 178.4782 -0.5277 -79.1168 45.287 159.6509 98.0742 -137.522 -23.1581 -0.3567 179.6288 -177.6316 2.3539 -56.9201 -176.2069 61.1753 -176.8491 63.8641 -58.7538 66.0558 -53.2309 -175.8488 56.8038 -61.4062 176.3393 -67.7092 174.0807 51.8262 175.8302 57.6202 -64.6343 -177.0964 3.7091 -0.182 -179.3764 -0.9969 178.3514 -178.0316 1.3167 -179.88 -0.6917 -0.891 178.2973 179.8922 -0.2767 0.8697 -179.2991 177.9871 -0.4788 -1.3568 -179.8228 0.227 178.7258 -179.6118 -1.113 -177.5773 1.7817 2.2533 -178.3877 60.7248 -179.3762 -60.0289 -62.2651 57.6339 176.9812 179.9114 -60.1895 59.1577 176.7964 -4.0394 -2.51 176.6541 1.9937 -177.2521 -177.9916 2.7626 -13.7816 167.5531 165.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 44 44 44 1.00e+00 60 F 0.000000 4.963263 0.000000 7.731140 2.917092 0.000000 8.470357 4.321729 2.255552 0.000000 2.760126 6.402566 8.680145 8.730809 0.000000 4.998163 9.263047 11.535806 11.480492 2.889280 0.000000 5.529184 4.126249 4.811328 4.050692 4.917529 7.517425 0.000000 2.891452 7.066665 9.428476 9.677249 1.469183 2.493216 5.967055 0.000000 4.192102 7.413891 9.430425 9.146632 1.458760 2.503412 5.143791 2.417637 0.000000 3.822174 8.408928 10.861703 11.089650 2.456129 1.512184 7.309587 1.521633 2.890982 0.000000 4.905954 8.713008 10.866166 10.619644 2.445104 1.511838 6.637016 2.878061 1.524665 2.481985 0.000000 2.385470 5.035307 7.270054 7.383802 1.410830 4.289808 3.726124 2.454085 2.457507 3.735483 3.736577 0.000000 4.136546 3.656209 5.181936 4.976425 3.757943 6.522611 1.393009 4.777347 4.274944 6.138918 5.746752 2.448162 0.000000 3.636791 4.807723 6.577092 6.344161 2.468676 5.137320 2.449413 3.585458 2.872157 4.872194 4.359253 1.394639 1.412294 0.000000 6.125139 10.612674 12.961511 12.914349 4.281818 1.500618 8.950546 3.839927 3.846156 2.500146 2.497241 5.692508 7.956899 6.573976 0.000000 1.360100 4.144857 6.721859 7.249578 2.442421 5.189676 4.169579 3.043867 3.744770 4.284913 4.821649 1.415935 2.776832 2.397867 6.495369 0.000000 3.648496 2.361169 4.443116 4.840204 4.256024 7.134408 2.408476 5.095821 5.126644 6.474041 6.500474 2.846715 1.412324 2.446686 8.534840 2.413157 0.000000 2.354078 2.775423 5.412945 6.138978 3.711853 6.528213 3.685301 4.344805 4.882920 5.642284 6.078635 2.440927 2.420074 2.786353 7.855127 1.369782 1.406520 0.000000 6.454727 5.597922 6.020960 4.823658 5.214074 7.449326 1.475233 6.311625 5.023479 7.533380 6.462303 4.313703 2.509985 2.919566 8.836223 5.124506 3.783244 4.929347 0.000000 4.841630 1.244434 2.992301 3.737302 5.741797 8.620378 2.884580 6.535482 6.591090 7.924617 7.973927 4.333401 2.549544 3.832408 10.018159 3.756743 1.487531 2.489119 4.355862 0.000000 6.287352 3.601903 3.583301 2.698038 6.116735 8.807875 1.363611 7.110185 6.464146 8.497053 7.951176 4.824998 2.377075 3.681929 10.245465 4.962462 2.727414 4.133747 2.442961 2.429500 0.000000 6.096921 2.412280 2.401190 2.378245 6.527972 9.352339 2.442994 7.421653 7.133266 8.835489 8.590275 5.139545 2.862540 4.274534 10.783358 4.887285 2.474226 3.767014 3.752191 1.456924 1.370402 0.000000 6.845304 6.310266 6.843068 5.514602 5.420654 7.476614 2.509850 6.713463 4.994635 7.737598 6.261967 4.702096 3.269802 3.426898 8.736469 5.591282 4.500517 5.524307 1.529488 5.123765 3.369715 4.588511 0.000000 7.499593 3.106248 1.255874 1.265409 8.069467 10.892002 3.785303 8.932717 8.663744 10.359914 10.125162 6.677507 4.394697 5.804912 12.326390 6.351912 3.953199 5.146031 4.883425 2.670492 2.471039 1.543827 5.674282 0.000000 5.480969 9.494398 11.619455 11.488974 3.224953 1.025685 7.498410 2.692321 2.703835 2.065868 2.066549 4.529938 6.600767 5.215094 2.052427 5.533545 7.312278 6.819622 7.326275 8.785168 8.804806 9.424897 7.478772 10.945694 0.000000 2.180498 6.580679 9.087407 9.587368 2.105730 3.417278 6.145148 1.088264 3.360647 2.120098 3.853378 2.618395 4.855162 3.887089 4.612541 2.661852 4.868315 3.897203 6.720416 6.221844 7.151058 7.262004 7.222442 8.728920 3.677992 0.000000 3.691140 7.352234 9.503344 9.666994 2.130315 2.792096 5.938231 1.102534 2.709144 2.164142 3.306055 2.887116 4.884386 3.713532 4.175813 3.617725 5.337073 4.772910 6.166907 6.737785 7.093686 7.496185 6.739516 8.975837 2.563507 1.769536 0.000000 4.844189 7.710981 9.509310 9.106878 2.140319 2.815373 5.063587 2.736821 1.103396 3.341636 2.164840 2.903128 4.371542 2.996998 4.190913 4.266937 5.375184 5.302743 4.756688 6.800401 6.410752 7.198398 4.915031 8.696090 2.591596 3.731934 2.563782 0.000000 4.547910 7.221932 9.106235 8.656950 2.095911 3.422470 4.704389 3.363650 1.092165 3.860137 2.117791 2.634043 3.980797 2.691600 4.608842 3.918944 4.937126 4.884349 4.484457 6.335797 6.016284 6.759946 4.182776 8.263087 3.691899 4.184125 3.714340 1.771568 0.000000 4.418325 9.050921 11.513847 11.840034 3.409055 2.113179 8.119035 2.169440 3.862697 1.090555 3.409411 4.585513 6.945457 5.722848 2.701671 5.008245 7.213095 6.323980 8.363851 8.627445 9.277162 9.571654 8.677132 11.072463 2.364815 2.492908 2.472571 4.125696 4.882943 0.000000 3.601042 8.397657 10.986809 11.296639 2.735166 2.101292 7.617461 2.170189 3.291984 1.091420 2.728771 3.939719 6.383226 5.181077 2.687483 4.279288 6.586247 5.635032 7.933594 8.008895 8.759473 9.008179 8.004850 10.527168 2.937830 2.460135 3.078719 4.006136 4.068492 1.784130 0.000000 4.749925 8.706446 10.991279 10.828716 2.724317 2.099600 6.964629 3.280191 2.170491 2.726870 1.091163 3.940302 6.001131 4.694220 2.683522 4.823735 6.612444 6.077856 6.908648 8.058313 8.222935 8.764163 6.566195 10.292791 2.937203 4.068468 3.976257 3.077199 2.445524 3.710006 2.518182 0.000000 5.962386 9.526937 11.522688 11.088061 3.396798 2.112975 7.075262 3.850314 2.169982 3.409650 1.090535 4.588434 6.353522 4.974845 2.695842 5.776966 7.254753 6.976510 6.677793 8.705571 8.419644 9.187552 6.350049 10.700104 2.367321 4.874639 4.087891 2.461630 2.491329 4.204543 3.711228 1.782875 0.000000 4.515024 5.767052 7.267440 6.738694 2.701478 4.927333 2.689381 3.828871 2.530092 4.975796 4.032917 2.137028 2.161318 1.079990 6.344114 3.380593 3.422355 3.866201 2.566187 4.706253 4.044335 4.901065 2.949807 6.376080 4.884034 4.382738 3.795534 2.392853 2.243968 5.836984 5.397727 4.529162 4.438766 0.000000 6.471259 11.089123 13.478413 13.538161 4.869059 2.116163 9.603646 4.113307 4.616360 2.703802 3.427507 6.256516 8.570399 7.206902 1.089045 6.957400 9.076031 8.320616 9.543839 10.548726 10.878443 11.365216 9.571645 12.900993 2.376531 4.759218 4.325600 4.841929 5.489657 2.446921 3.003613 3.676507 3.673960 7.028509 0.000000 6.981874 11.259211 13.481816 13.263928 4.866671 2.115961 9.244623 4.606412 4.119144 3.429297 2.706287 6.258408 8.372576 6.966364 1.089122 7.208663 9.091074 8.541614 8.958596 10.576947 10.576715 11.229557 8.759568 12.766493 2.371080 5.488158 4.814710 4.330045 4.759051 3.674747 3.683602 3.010179 2.445965 6.577751 1.787602 0.000000 5.976835 10.575136 13.033320 13.055938 4.431612 2.115518 9.170466 4.137062 4.137653 2.746112 2.736845 5.806180 8.116505 6.778302 1.089264 6.471268 8.591575 7.825937 9.145878 10.054548 10.429695 10.891923 8.938169 12.432657 2.944463 4.776445 4.712399 4.720686 4.759682 3.079137 2.477441 2.465793 3.062923 6.651890 1.788674 1.789660 0.000000 2.598785 2.427749 5.297091 6.392263 4.579004 7.290057 4.551414 5.045186 5.839466 6.261963 6.936389 3.423030 3.398273 3.870038 8.549986 2.137184 2.146903 1.083751 5.883543 2.660572 4.758472 4.096993 6.477905 5.277794 7.632603 4.411283 5.525998 6.306817 5.872287 6.860179 6.153664 6.848136 7.883796 4.949926 8.955062 9.309329 8.448766 0.000000 6.272707 6.094947 6.735932 5.699667 4.721247 6.734017 2.099637 5.685898 4.421835 6.887652 5.857469 4.004392 2.708214 2.673109 8.133880 5.000414 4.071650 5.035006 1.092855 4.874139 3.238275 4.461478 2.179701 5.668992 6.499385 6.188589 5.401871 3.963817 4.050527 7.656540 7.407595 6.445700 6.034433 2.058571 8.787795 8.229171 8.547410 6.052781 0.000000 7.400376 5.981969 5.877714 4.393723 6.245687 8.430806 2.069750 7.271544 6.046022 8.526221 7.479492 5.319156 3.344069 3.928768 9.822974 6.053329 4.465671 5.720847 1.091411 4.750855 2.486220 3.847976 2.163184 4.689049 8.238042 7.655467 7.038321 5.684292 5.534585 9.314419 8.971403 7.967731 7.643121 3.590395 10.505260 9.911835 10.177165 6.606316 1.749347 0.000000 7.346754 4.498225 3.811698 2.273776 6.993594 9.581437 2.079690 8.009871 7.187755 9.379421 8.670211 5.765143 3.336387 4.526957 11.011986 6.010344 3.810910 5.216964 2.565574 3.406678 1.084091 2.103348 3.416181 2.579871 9.523508 8.121191 7.926257 7.046578 6.678837 10.165136 9.681226 8.985346 9.037962 4.696282 11.669019 11.266150 11.234275 5.831809 3.457005 2.161854 0.000000 6.128722 6.257675 7.232138 6.168442 4.614506 6.636957 2.804904 5.987177 4.159533 6.908162 5.355741 4.020221 3.085002 2.921840 7.850482 4.965380 4.286304 5.086110 2.185917 5.139055 3.850249 4.903713 1.093228 6.146625 6.745890 6.525127 6.145282 4.263154 3.253762 7.895896 7.092163 5.565888 5.487451 2.464268 8.724579 7.900406 7.977875 6.061730 2.559739 3.082779 4.151454 0.000000 7.695919 7.373233 7.764527 6.267255 5.979862 7.704647 3.440869 7.228469 5.313374 8.154479 6.467659 5.449678 4.231414 4.200951 8.896865 6.475379 5.526864 6.519109 2.158357 6.170626 4.274921 5.561859 1.094035 6.561057 7.624571 7.852739 7.167899 5.097715 4.502602 9.075651 8.486330 6.854884 6.372809 3.500071 9.748009 8.788321 9.166544 7.503811 2.497824 2.494787 4.144578 1.771010 0.000000 7.307828 6.160685 6.433551 4.970107 6.191587 8.377324 2.781457 7.528735 5.882688 8.566856 7.123307 5.355560 3.669705 4.120806 9.616596 6.050549 4.678802 5.788656 2.171059 5.032493 3.234586 4.351483 1.093757 5.247427 8.450331 7.949459 7.634098 5.911418 5.014649 9.532231 8.743893 7.312543 7.247071 3.851707 10.475871 9.666430 9.737083 6.637675 3.084283 2.503413 3.133310 1.772233 1.773400 0.000000 0.5579755 0.1092395 0.0935791 1 -1149.65143648 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 3.43D+02 9.11D+00. AX will form 52 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 7.89D+01 1.09D+00. 132 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 5.80D-01 5.37D-02. 132 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 1.99D-03 4.68D-03. 132 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 3.94D-06 2.24D-04. 88 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 4.90D-09 4.56D-06. 23 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 4.31D-12 1.57D-07. 3 vectors produced by pass 7 Test12= 3.27D-14 1.00D-09 XBig12= 4.51D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 774 with 135 vectors. Isotropic polarizability for W= 0.000000 285.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30845.600S 2021-10-17T00:31:52.000 -14.39628 -14.37231 -10.27484 -10.26471 -10.26339 -10.25539 -10.25000 -10.24795 -10.24706 -10.24626 -10.24380 -10.24096 -10.23382 -10.22729 -10.20467 -10.19864 -10.19693 -10.18482 -10.16820 -1.22389 -1.03916 -0.99745 -0.98464 -0.97951 -0.96634 -0.89253 -0.86261 -0.81360 -0.80317 -0.78772 -0.76967 -0.74808 -0.73664 -0.70773 -0.69549 -0.66087 -0.65004 -0.64264 -0.62635 -0.59276 -0.57158 -0.55373 -0.54147 -0.53228 -0.52329 -0.51945 -0.51108 -0.49940 -0.48626 -0.47972 -0.46949 -0.46574 -0.46089 -0.45430 -0.44404 -0.44160 -0.43534 -0.43123 -0.42351 -0.41976 -0.41359 -0.41005 -0.40088 -0.39723 -0.39642 -0.38823 -0.38477 -0.37913 -0.37047 -0.36713 -0.35966 -0.35631 -0.35001 -0.34626 -0.33672 -0.28941 -0.25891 -0.23422 -0.22454 -0.21013 -0.20523 -0.20032 -0.18852 -0.04049 -0.01527 0.01570 0.03310 0.06629 0.07277 0.08063 0.08754 0.09561 0.10441 0.10950 0.11201 0.11633 0.11989 0.12872 0.13583 0.13975 0.14456 0.14843 0.15379 0.15906 0.15996 0.16362 0.17062 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1.28223 1.28380 1.28718 1.33151 1.34781 1.35747 1.36855 1.37996 1.38249 1.38991 1.39609 1.40871 1.42565 1.42761 1.44073 1.45713 1.47442 1.48269 1.48671 1.50702 1.51996 1.53648 1.53984 1.56585 1.57235 1.61435 1.61731 1.62763 1.63267 1.64807 1.65234 1.68283 1.70359 1.72182 1.72664 1.73551 1.74021 1.74794 1.75150 1.76550 1.77792 1.78645 1.79815 1.80087 1.80840 1.81810 1.82197 1.83169 1.84055 1.85068 1.85643 1.86123 1.86541 1.86737 1.87982 1.88548 1.88852 1.90042 1.90460 1.91041 1.92215 1.93721 1.94580 1.95007 1.95309 1.96581 1.96857 1.98173 1.99010 1.99174 1.99507 2.00331 2.01720 2.02997 2.03777 2.04198 2.04582 2.04639 2.05948 2.06584 2.06823 2.07959 2.09357 2.10607 2.10867 2.11750 2.12104 2.13021 2.13877 2.15389 2.15728 2.16726 2.18103 2.18687 2.19881 2.20901 2.23459 2.23748 2.25256 2.26305 2.27686 2.28419 2.29081 2.29796 2.29945 2.32172 2.33339 2.33972 2.35008 2.36698 2.36933 2.37917 2.40016 2.40516 2.41897 2.42529 2.43053 2.45701 2.46681 2.48474 2.49436 2.49886 2.51267 2.51930 2.52890 2.54081 2.54918 2.55615 2.57104 2.58181 2.59331 2.59963 2.60464 2.63061 2.63441 2.64299 2.64780 2.66003 2.67323 2.67454 2.68435 2.70433 2.70712 2.71796 2.73457 2.74702 2.75806 2.76684 2.77211 2.79080 2.79521 2.81390 2.81728 2.81955 2.82765 2.83365 2.83567 2.85425 2.86570 2.88962 2.89551 2.91087 2.91527 2.91931 2.93766 2.94175 2.95536 2.96398 2.99276 3.02896 3.05206 3.07557 3.10776 3.12294 3.12985 3.15834 3.19203 3.20716 3.21520 3.21674 3.25032 3.27263 3.28398 3.30046 3.30503 3.30948 3.36595 3.40328 3.40782 3.44180 3.45278 3.45898 3.46166 3.46303 3.48962 3.53512 3.54051 3.62458 3.70415 3.90702 4.00626 4.08588 4.12747 4.13347 4.14774 4.16699 4.22897 4.27843 4.35684 4.39601 4.40594 4.42553 4.44010 4.46656 4.49287 4.52253 4.61127 4.64360 4.66327 4.68948 4.73922 4.89497 5.68491 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 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 H H H -0.305697 -0.598117 -0.650205 -0.669728 -0.527007 -0.448716 -0.547703 -0.082276 -0.068065 -0.075550 -0.079851 0.246064 0.304299 -0.170069 -0.194369 0.330216 0.005667 -0.196257 -0.079998 0.345192 0.098053 -0.090583 -0.321071 0.472396 0.366401 0.167957 0.138459 0.140490 0.167864 0.184084 0.184402 0.185695 0.184269 0.125814 0.182844 0.182809 0.187246 0.116589 0.138211 0.140146 0.132294 0.124417 0.126721 0.126663 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O N N N C C C C C C C C C C C C C C C C C -0.305697 -0.598117 -0.650205 -0.669728 -0.527007 -0.082315 -0.547703 0.224140 0.240289 0.292936 0.290113 0.246064 0.304299 -0.044255 0.358530 0.330216 0.005667 -0.079668 0.198359 0.345192 0.230346 -0.090583 0.056730 0.472396 0.00000 397.176 -10.059 306.905 -0.855 10.468 152.144 414.852 -16.688 394.370 -0.969 21.719 182.709 -0.0011 -0.0009 -0.0006 7.2686 8.6769 12.9104 33.8842 42.0568 54.4814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5548 42.0394 54.3708 55.3373 62.9886 83.8967 91.4872 125.8579 156.7462 173.6573 189.1233 203.8685 208.7370 229.2508 233.0293 263.0020 270.7804 289.9694 307.0954 335.9194 343.1438 357.4878 382.3900 387.0195 403.9806 422.0618 439.9660 464.6102 470.4422 495.8200 499.8234 519.5594 546.8517 569.6035 625.1204 647.6103 667.1424 691.9640 709.3876 745.7904 751.1956 767.4216 785.0794 801.2887 811.6956 817.8470 837.8309 851.7668 864.3330 921.9382 932.6236 938.2465 967.2492 973.7504 986.4836 1029.0880 1043.6822 1060.4274 1062.1082 1063.8437 1094.5893 1104.9261 1108.5037 1144.8219 1167.0644 1180.4542 1194.3953 1204.8404 1222.0450 1237.0973 1263.9180 1278.2912 1289.1425 1303.2481 1312.6857 1351.9022 1361.6857 1365.4957 1375.0276 1382.7849 1394.5685 1403.1813 1406.1674 1411.7884 1416.4072 1423.0908 1436.9347 1448.0699 1450.5902 1474.7631 1487.0299 1493.8219 1500.7399 1502.0675 1503.8670 1507.3157 1511.0889 1512.1925 1518.2339 1521.5518 1537.5478 1582.0228 1637.6690 1649.6207 1675.9402 1708.0202 2978.0030 2989.3460 3056.3765 3085.6086 3098.8824 3109.2685 3110.8113 3124.0962 3125.6020 3132.4522 3143.5929 3173.4198 3175.3135 3175.8167 3201.4014 3203.4269 3222.4794 3229.4721 3257.5281 3444.0032 5.9320 12.5126 4.2910 3.3725 7.9557 3.0292 4.5975 4.7037 4.4558 5.6979 6.4580 4.1652 1.1761 4.3489 1.0933 3.1216 3.1250 4.4521 2.9296 10.3071 2.9756 3.1469 2.9332 4.5331 5.1799 9.6411 5.0389 2.8678 2.6526 4.8531 3.0169 4.3088 4.4920 4.4806 4.9259 4.1379 5.8592 5.6721 3.9631 7.9139 7.1721 3.5431 4.1204 2.2145 7.4177 1.6029 1.6115 1.5645 5.9382 1.3881 2.0478 3.5056 2.5390 1.3679 3.0759 1.8017 2.5865 1.8605 2.4411 1.8334 2.3676 2.5555 1.9771 1.7003 2.2382 1.8329 2.1186 1.4462 1.9924 2.3583 1.6962 3.4896 1.4501 1.4924 1.7932 1.4149 6.8486 2.2229 1.8905 1.2921 1.5785 1.5545 1.8900 2.5321 1.7704 1.2938 1.3692 1.2684 1.1937 1.1981 1.0802 1.1076 1.1039 1.1069 1.0858 1.1862 1.9585 1.2118 1.1297 1.3577 2.1043 8.0301 7.3211 10.1213 8.2860 11.6765 1.0725 1.0744 1.0353 1.0630 1.0310 1.0591 1.0606 1.1029 1.0894 1.1027 1.1050 1.0972 1.1039 1.1103 1.1093 1.1091 1.0902 1.0907 1.0891 1.0770 0.0039 0.0130 0.0075 0.0061 0.0186 0.0126 0.0227 0.0439 0.0645 0.1012 0.1361 0.1020 0.0302 0.1347 0.0350 0.1272 0.1350 0.2206 0.1628 0.6853 0.2064 0.2370 0.2527 0.4000 0.4981 1.0119 0.5747 0.3647 0.3459 0.7029 0.4441 0.6853 0.7915 0.8565 1.1341 1.0225 1.5365 1.6001 1.1750 2.5934 2.3845 1.2294 1.4963 0.8377 2.8794 0.6317 0.6665 0.6687 2.6138 0.6951 1.0494 1.8182 1.3996 0.7642 1.7636 1.1242 1.6600 1.2327 1.6224 1.2226 1.6713 1.8382 1.4313 1.3130 1.7961 1.5048 1.7807 1.2369 1.7530 2.1265 1.5964 3.3595 1.4198 1.4934 1.8205 1.5235 7.4818 2.4420 2.1059 1.4556 1.8088 1.8033 2.2018 2.9736 2.0927 1.5438 1.6657 1.5671 1.4799 1.5353 1.4073 1.4563 1.4649 1.4715 1.4468 1.5879 2.6348 1.6326 1.5342 1.8520 2.9310 11.8413 11.5686 16.2276 13.7124 20.0700 5.6039 5.6566 5.6982 5.9628 5.8331 6.0325 6.0471 6.3422 6.2708 6.3750 6.4335 6.5103 6.5578 6.5979 6.6985 6.7057 6.6701 6.7021 6.8094 7.5264 1.0563 0.0921 1.4956 1.2659 0.3228 1.5293 2.7437 0.8875 3.8297 10.3968 5.7286 16.4152 3.3945 6.2240 0.8028 6.0066 3.8523 4.4554 0.2369 1.5136 3.0382 4.9485 12.1632 3.3967 6.2169 6.0046 2.2471 2.8639 0.2656 10.4385 4.6458 17.4157 6.5958 2.6141 48.8147 2.6013 1.9210 22.8414 8.1283 60.9564 44.5906 34.3278 21.0260 24.6734 35.9696 11.9597 8.4168 27.3024 22.6164 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