Gaussian 16 GINC-IRENE4408 PENASFRA cf3_dibenzofuran_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 346.97871919999983 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,35,36,37,32,33,34,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,24.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCCFFFFFFHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s31;s30;s30;s30;s21;s20;/rC:.3946,1.2297,-.7872;1.4452,2.1401,-.6193;.8598,-.026,-1.0047;2.6428,1.2881,-.4619;2.1369,-.0035,-.5753;3.9154,1.4098,.1004;2.6061,-1.1125,.0978;4.5227,.2622,.6087;4.3924,2.3752,.2188;3.8652,-.9775,.6735;5.5041,.3466,1.0604;4.3162,-1.7901,1.2298;1.0872,3.4476,-.3078;1.833,4.2216,-.1694;-.2644,3.7228,-.08;-.5561,4.735,.1746;-1.2311,2.7133,-.0386;-.9123,1.3875,-.3723;-2.2282,2.9587,.3079;-1.6537,.0354,.0092;1.6047,-2.1263,.3257;1.3478,-2.9808,-.8477;2.2113,-3.6208,-1.0604;.4765,-3.6039,-.6417;1.1308,-2.3585,-1.7141;1.8207,-2.9196,1.5374;.9278,-3.5193,1.7184;2.6801,-3.5931,1.4388;1.9768,-2.2537,2.3862;-2.2021,-.9386,-1.1699;-2.6054,.1062,1.3217;-3.6589,.9367,1.1198;-3.1279,-1.0797,1.7044;-1.9498,.5893,2.4052;-2.2405,-2.2521,-.8379;-3.4721,-.5946,-1.5007;-1.49,-.8728,-2.3158;.753,-1.6264,.483;-.7488,-.602,.4182; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_dibenzofuran_h2.log nprocshared=128 mem=30GB chk=cf3_dibenzofuran_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cf3_dibenzofuran_h2 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 39 22 26 38 23 24 25 27 28 29 35 36 37 32 33 34 1.4003 1.3567 1.3802 1.4782 1.3909 1.3476 1.3918 1.3966 1.3794 1.3943 1.0833 1.391 1.4431 1.4047 1.0837 1.0832 1.0837 1.398 1.0838 1.3983 1.4039 1.0838 1.5885 1.6247 1.6227 1.18 1.4742 1.4643 1.0 1.0956 1.0908 1.0885 1.0907 1.0963 1.0901 1.3554 1.3567 1.3507 1.3566 1.3513 1.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 39 31 39 39 22 26 38 26 38 38 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 111.3269 126.8771 118.5984 104.236 116.4146 136.5937 104.9776 103.4007 136.962 116.4172 112.7018 117.6715 125.6379 118.1574 121.5297 120.1203 115.5796 113.9427 129.117 122.6357 118.8355 118.2543 119.355 121.1067 119.3982 121.5224 118.0562 120.2632 118.838 122.0824 118.7647 121.1839 118.8262 119.913 113.2264 114.6354 129.8521 119.568 115.5182 100.668 114.5315 100.7529 101.131 113.7323 114.1412 105.3488 111.7353 105.4579 105.4387 110.8393 108.6646 109.6866 109.4215 109.6634 108.523 108.3299 111.963 109.5413 108.598 108.8988 109.4511 114.3785 109.9362 114.1124 106.1961 105.6584 105.9194 111.2134 114.6788 112.2377 106.2072 106.0444 105.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 39 39 39 18 18 18 30 30 30 39 39 39 7 7 7 26 26 26 38 38 38 7 7 7 22 22 22 38 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 38 22 26 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 39 30 31 39 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -11.8403 -176.1868 147.4327 -16.9138 18.347 -142.8421 15.364 -149.2047 173.3093 8.7406 0.7212 -156.9899 160.1323 2.4213 -179.3958 5.1672 22.9747 -152.4622 -18.0893 140.7438 10.7727 -146.0562 173.9726 17.1438 150.0196 -24.9421 -5.6518 179.3866 -171.8851 -3.9624 -16.082 151.8406 -5.2491 -179.1215 169.7862 -4.0862 3.8314 179.5028 -161.8997 13.7717 80.0205 -150.1624 -34.9781 -114.0577 15.7594 130.9437 6.274 -169.4721 -179.8197 4.4341 179.3181 5.8446 3.8214 -169.652 -7.2114 169.5968 179.3105 -3.8813 -2.8059 158.8303 -179.5799 -17.9436 -77.3807 139.5093 31.5942 121.1919 -21.9182 -129.8332 151.0549 -89.5966 29.2197 -65.4914 53.857 172.6733 42.1268 161.4753 -79.7084 65.397 -174.0825 -53.2224 -79.5796 40.9409 161.801 173.034 -66.4456 54.4145 68.7289 -170.9981 -52.5088 -62.284 57.989 176.4783 -176.337 -56.0641 62.4253 169.5606 -70.7124 50.898 -59.6359 60.0911 -178.2985 54.429 174.156 -64.2336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00295 0.00413 0.00731 0.00792 0.01104 0.01375 0.01502 0.01652 0.01838 0.01936 0.02075 0.02081 0.02089 0.02109 0.02120 0.02126 0.02145 0.02151 0.02163 0.02260 0.02300 0.02536 0.02919 0.03703 0.03835 0.04928 0.05231 0.05773 0.06222 0.06228 0.06268 0.06301 0.06323 0.07169 0.07621 0.07971 0.08543 0.15732 0.15969 0.15981 0.15994 0.15999 0.16000 0.16000 0.16001 0.16020 0.16027 0.16055 0.16149 0.16837 0.17618 0.19013 0.19146 0.21948 0.22083 0.22279 0.22481 0.22662 0.23383 0.23813 0.23984 0.24309 0.24691 0.24932 0.24961 0.25042 0.25126 0.25509 0.25815 0.26074 0.26312 0.29187 0.31808 0.33884 0.34142 0.34330 0.34720 0.34733 0.34805 0.34982 0.35312 0.35539 0.35551 0.35558 0.35600 0.35616 0.35784 0.36305 0.38462 0.39301 0.41385 0.42995 0.43350 0.44271 0.45459 0.45597 0.46151 0.46588 0.46820 0.47057 0.47584 0.48752 0.50525 0.52242 0.53265 0.53795 0.53951 0.54190 0.54839 0.55563 -3.38109627e-08 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 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 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 2.64316 2.62932 2.61777 2.74569 2.63383 2.53478 2.63731 2.63112 2.60616 2.63043 2.04735 2.61764 2.78401 2.64318 2.04627 2.04561 2.04788 2.61908 2.04903 2.64989 2.64375 2.04828 3.05914 3.07656 3.06735 2.29226 2.84153 2.81680 1.93535 2.05596 2.05684 2.05638 2.05623 2.05593 2.05533 2.57358 2.57514 2.60729 2.58903 2.57418 2.58576 1.92628 2.20983 2.14686 1.85213 2.07145 2.35934 1.84897 1.81723 2.40150 2.06413 1.97988 2.15710 2.14594 2.07718 2.10882 2.09717 2.07449 2.02303 2.18445 2.12806 2.08631 2.06879 2.07646 2.11924 2.08749 2.11694 2.04768 2.11853 2.08490 2.12164 2.07660 2.15221 2.06094 2.07002 1.96343 2.10613 2.21309 1.90773 1.96318 1.93601 1.94983 1.85638 1.84731 1.93815 1.99790 1.83870 1.95623 1.84866 1.87259 1.88372 1.89210 1.88915 1.93664 1.93752 1.92308 1.88731 1.90237 1.89846 1.91467 1.92999 1.93023 2.00576 2.01450 1.95609 1.83148 1.81804 1.81717 2.02531 1.98935 1.95564 1.82397 1.82321 1.82697 0.01525 3.13582 -3.10381 0.01677 -0.02277 3.09725 -0.01094 3.09767 -3.12734 -0.01874 -0.00195 3.11031 -3.11738 -0.00513 3.14159 -0.00763 -0.02865 3.10532 0.02206 -3.09509 -0.01273 3.10460 -3.13186 -0.01453 -3.10414 0.03166 0.00514 3.14095 3.12557 0.03434 0.01070 -3.08053 0.00760 -3.14082 -3.12824 0.00652 0.00239 -3.14019 3.08857 -0.05401 1.38490 -2.66164 -0.60881 -1.70274 0.53391 2.58674 -0.01151 3.13105 3.13685 -0.00377 -3.13744 -0.00509 -0.00348 3.12887 0.01099 -3.12503 -3.13980 0.00736 -0.00303 -3.10918 3.13297 0.02681 -1.43037 2.67640 0.61114 1.67316 -0.50326 -2.56852 3.12977 -1.01749 1.05872 -0.96923 1.16669 -3.04028 1.03855 -3.10872 -1.03250 1.14372 -3.01890 -0.94816 -1.00938 1.11118 -3.10126 -3.02272 -0.90216 1.16859 1.07860 -3.10561 -1.01976 -1.18036 0.91861 3.00446 3.06606 -1.11815 0.96770 2.98713 -1.21550 0.89041 -1.06858 1.01197 3.11788 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-0.00004 -0.00006 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00006 0.00005 0.00007 0.00010 0.00009 0.00011 0.00001 0.00005 0.00004 0.00008 -0.00005 -0.00004 0.00007 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00003 0.00005 0.00003 0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 -0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00009 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00006 0.00003 -0.00004 -0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00000 0.00001 0.00004 0.00010 0.00002 0.00007 0.00004 -0.00005 0.00005 -0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00005 -0.00003 0.00002 0.00004 0.00007 0.00007 -0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00007 -0.00001 -0.00000 0.00000 0.00005 0.00005 0.00006 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00000 0.00005 0.00006 -0.00001 -0.00004 -0.00000 -0.00003 -0.00001 -0.00007 0.00002 -0.00003 0.00018 0.00007 0.00013 0.00025 0.00013 0.00020 0.00024 0.00033 0.00032 0.00028 0.00038 0.00036 0.00025 0.00034 0.00033 0.00015 0.00020 0.00017 0.00008 0.00013 0.00010 0.00012 0.00017 0.00015 -0.00033 -0.00034 -0.00032 -0.00034 -0.00035 -0.00033 -0.00034 -0.00034 -0.00033 -0.00029 -0.00029 -0.00028 -0.00029 -0.00029 -0.00028 -0.00030 -0.00029 -0.00029 2.64315 2.62931 2.61777 2.74569 2.63383 2.53478 2.63731 2.63112 2.60616 2.63044 2.04734 2.61764 2.78400 2.64318 2.04627 2.04561 2.04788 2.61908 2.04903 2.64990 2.64375 2.04828 3.05913 3.07652 3.06737 2.29230 2.84154 2.81680 1.93535 2.05596 2.05683 2.05638 2.05623 2.05593 2.05533 2.57355 2.57515 2.60732 2.58903 2.57419 2.58574 1.92628 2.20983 2.14685 1.85213 2.07145 2.35934 1.84896 1.81723 2.40149 2.06414 1.97988 2.15710 2.14593 2.07718 2.10882 2.09717 2.07449 2.02304 2.18443 2.12806 2.08631 2.06880 2.07646 2.11923 2.08749 2.11695 2.04769 2.11853 2.08490 2.12164 2.07661 2.15221 2.06095 2.07001 1.96343 2.10610 2.21312 1.90775 1.96315 1.93603 1.94992 1.85632 1.84726 1.93814 1.99791 1.83870 1.95623 1.84866 1.87258 1.88371 1.89210 1.88915 1.93663 1.93752 1.92309 1.88731 1.90237 1.89846 1.91468 1.92999 1.93024 2.00577 2.01455 1.95603 1.83150 1.81801 1.81717 2.02533 1.98940 1.95560 1.82396 1.82320 1.82694 0.01523 3.13579 -3.10385 0.01671 -0.02278 3.09727 -0.01090 3.09776 -3.12732 -0.01866 -0.00191 3.11026 -3.11733 -0.00516 3.14156 -0.00760 -0.02870 3.10534 0.02210 -3.09508 -0.01278 3.10458 -3.13184 -0.01448 -3.10407 0.03173 0.00512 3.14092 3.12556 0.03438 0.01067 -3.08051 0.00760 -3.14084 -3.12824 0.00650 0.00240 -3.14020 3.08852 -0.05408 1.38489 -2.66164 -0.60881 -1.70269 0.53396 2.58679 -0.01150 3.13107 3.13688 -0.00373 -3.13745 -0.00510 -0.00343 3.12893 0.01098 -3.12507 -3.13980 0.00733 -0.00303 -3.10925 3.13299 0.02678 -1.43018 2.67647 0.61127 1.67341 -0.50313 -2.56832 3.13001 -1.01716 1.05904 -0.96894 1.16707 -3.03992 1.03880 -3.10838 -1.03218 1.14387 -3.01870 -0.94798 -1.00930 1.11131 -3.10115 -3.02260 -0.90199 1.16874 1.07827 -3.10595 -1.02009 -1.18070 0.91826 3.00413 3.06572 -1.11849 0.96737 2.98684 -1.21579 0.89013 -1.06887 1.01168 3.11760 0.95344 3.03399 -1.14328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001320 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.647543e-08 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 39 22 26 38 23 24 25 27 28 29 35 36 37 32 33 34 1.3987 1.3914 1.3853 1.453 1.3938 1.3413 1.3956 1.3923 1.3791 1.392 1.0834 1.3852 1.4732 1.3987 1.0828 1.0825 1.0837 1.386 1.0843 1.4023 1.399 1.0839 1.6188 1.628 1.6232 1.213 1.5037 1.4906 1.0241 1.088 1.0884 1.0882 1.0881 1.088 1.0876 1.3619 1.3627 1.3797 1.3701 1.3622 1.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 39 31 39 39 22 26 38 26 38 38 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 110.3674 126.6137 123.0058 106.1192 118.6856 135.1801 105.9379 104.1197 137.5958 118.2661 113.4389 123.5925 122.9531 119.0136 120.8267 120.1588 118.8593 115.9109 125.1597 121.9291 119.5366 118.5332 118.9722 121.4235 119.6042 121.2919 117.3237 121.3829 119.4561 121.5613 118.9805 123.3127 118.0832 118.6033 112.4961 120.6724 126.8006 109.3049 112.4818 110.9254 111.7168 106.3626 105.8429 111.0478 114.4711 105.3497 112.0835 105.9203 107.2915 107.9291 108.4093 108.2403 110.961 111.0118 110.1842 108.1352 108.9978 108.7739 109.7026 110.5803 110.5942 114.9213 115.4225 112.0755 104.9359 104.1661 104.1164 116.0417 113.9812 112.0501 104.506 104.4624 104.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 39 39 39 18 18 18 30 30 30 39 39 39 7 7 7 26 26 26 38 38 38 7 7 7 22 22 22 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 38 22 26 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 39 30 31 39 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 0.8737 179.6695 -177.8352 0.9606 -1.3047 177.4595 -0.6268 177.4831 -179.1834 -1.0735 -0.1115 178.2075 -178.6127 -0.2937 179.9997 -0.437 -1.6417 177.9217 1.2642 -177.3356 -0.7294 177.8807 -179.4424 -0.8323 -177.8544 1.814 0.2946 179.963 179.0819 1.9675 0.6128 -176.5015 0.4356 -179.9559 -179.235 0.3734 0.1371 -179.9197 176.962 -3.0948 79.3487 -152.5007 -34.8823 -97.5599 30.5908 148.2091 -0.6597 179.396 179.7281 -0.2162 -179.7621 -0.2917 -0.1992 179.2712 0.6297 -179.0511 -179.8975 0.4217 -0.1734 -178.1431 179.5058 1.5361 -81.954 153.3461 35.0155 95.865 -28.8349 -147.1655 179.3228 -58.2981 60.6603 -55.5325 66.8467 -174.195 59.5044 -178.1164 -59.1581 65.5304 -172.9705 -54.3253 -57.8331 63.6659 -177.6889 -173.1889 -51.6898 66.9553 61.7991 -177.9385 -58.4282 -67.6297 52.6328 172.143 175.6723 -64.0653 55.445 171.1502 -69.6432 51.0168 -61.2252 57.9814 178.6414 54.6448 173.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 9 No pseudopotential on this center. 37 9 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.10441 0.88475 0.22947 0.22912 0.17620 0.74419 0.54191 0.53938 0.44287 0.53229 0.31205 0.33567 0.16422 0.14518 0.00047 0.00847 -0.01340 0.01363 0.01441 0.00948 0.00556 0.01121 0.27028 0.47246 -0.00174 -0.00491 0.00973 0.00473 0.00723 0.27015 0.47357 0.01510 0.00716 0.00706 0.01192 0.00307 0.26786 0.45301 -0.01128 0.01077 0.00919 0.00904 0.00493 1.10437 0.88483 0.21641 0.20175 0.21928 0.74002 0.51707 0.49094 0.52294 0.53680 0.28215 0.24759 0.28464 0.10097 -0.00306 0.00906 -0.03214 0.00831 0.01227 0.01187 0.00636 0.01624 0.26999 0.46979 0.00178 0.00492 0.00678 0.01031 0.00482 0.27077 0.46963 0.01578 0.00337 0.01031 0.00494 0.00687 0.26974 0.46734 -0.00026 -0.00559 0.00557 0.00478 0.01153 1.10549 0.88436 0.14306 0.16579 0.22025 0.81560 0.39200 0.43228 0.52946 0.31634 0.10309 0.13439 0.20162 0.24658 0.06257 0.04414 0.01819 0.04334 0.04019 0.04808 0.04421 0.06208 1.10546 0.88442 0.21546 0.15571 0.15952 0.81287 0.52291 0.41560 0.42247 0.32835 0.20425 0.11483 0.12568 0.23656 0.00571 0.05087 0.03729 0.04819 0.04114 0.05836 0.03665 0.05474 1.07786 0.91679 0.40110 0.38135 0.39352 1.08435 0.79731 0.76746 0.78803 0.89982 0.59089 0.55118 0.56342 -0.10720 -0.00046 -0.00602 0.01818 0.00064 0.00090 0.00141 0.00059 0.00111 1.07786 0.91681 0.37915 0.37775 0.41907 1.08512 0.76512 0.76392 0.82732 0.89497 0.53738 0.52636 0.62333 -0.10718 -0.01284 0.01753 0.01629 0.00067 0.00054 0.00060 0.00094 0.00204 1.07786 0.91681 0.42601 0.40024 0.34959 1.08485 0.83732 0.79812 0.71927 0.89676 0.63148 0.58470 0.47973 -0.10980 0.00796 0.00497 -0.00391 0.00156 0.00082 0.00173 0.00028 0.00030 1.07786 0.91680 0.37940 0.36890 0.42763 1.08506 0.76608 0.74921 0.84077 0.89552 0.53738 0.51957 0.63069 -0.10708 0.00394 -0.00731 0.01619 0.00075 0.00046 0.00057 0.00087 0.00217 1.07786 0.91678 0.41590 0.39219 0.36793 1.08393 0.82177 0.78571 0.74679 0.90417 0.62045 0.55862 0.51684 -0.12503 0.01027 0.01474 -0.01400 0.00108 0.00075 0.00190 0.00052 0.00056 1.07786 0.91680 0.35704 0.40423 0.41506 1.08411 0.73019 0.80281 0.81996 0.89761 0.50082 0.60182 0.61625 -0.10166 0.00146 0.01212 0.01429 0.00058 0.00101 0.00038 0.00105 0.00135 0.26396 0.37058 -0.06750 -0.07857 0.01833 0.00765 0.01122 0.26179 0.53118 0.22759 0.03792 0.00253 0.00495 0.00451 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C C F F F F F F H H -0.610237 1.027637 0.085583 1.048281 -0.506996 -0.532089 -0.278241 -0.466074 0.210750 -0.139202 0.254553 0.205567 -0.578770 0.192558 -0.599372 0.232587 -0.023484 -0.105348 0.244016 0.168091 -0.038835 -0.431546 0.242221 0.211976 0.256486 -0.378680 0.231609 0.218346 0.246889 -0.053098 -0.037051 -0.122246 -0.112778 -0.106644 -0.105443 -0.099748 -0.155138 0.474344 -0.070475 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 88 89 90 91 92 93 94 95 96 97 O O O O O V V V V V -0.377655 -0.369446 -0.356982 -0.312808 -0.305450 -0.003578 0.020487 0.031702 0.034982 0.041253 1.806799 1.678978 1.375215 1.327068 1.339531 1.315139 0.236478 1.349143 0.263087 0.203459 1.367453432454D+03 21.1805 -9.8225 1.9524 23.4288 -149.4331 -101.7119 -150.5089 -20.2675 6.9061 -11.7373 -15.5485 32.1727 -16.6243 -20.2675 6.9061 -11.7373 293.0548 -181.6442 -24.6263 111.1909 -91.2367 -11.6558 28.2508 -59.9643 4.5157 -11.0976 -6759.7804 -2621.2203 -844.9986 451.9248 -0.7912 290.6970 -125.3416 -102.7800 -25.4672 -1424.1678 -1371.2233 -661.0214 -97.0972 24.4298 148.5787 0 -1372.0099246 4.437E-9 6.249E-6 -11.5599028,23.9196309,-12.359728,-15.0684262,5.1345439,-8.7264185 C01 [X(C16H14B1F6N1O1)] 8.3330537 -3.8644613 0.7681353 0.000007948 -0.000005316 0.000002508 -0.000000350 -0.000001172 0.000005678 -0.000009159 -0.000000492 -0.000003269 -0.000000084 -0.000002492 0.000009426 0.000006093 -0.000003575 -0.000001862 0.000000584 -0.000001151 0.000001067 -0.000009415 -0.000000579 0.000000396 0.000001339 -0.000004751 0.000002271 0.000001989 -0.000002346 0.000007987 0.000002595 -0.000002095 -0.000006004 0.000000300 -0.000004114 -0.000000173 -0.000001810 -0.000003942 -0.000003909 0.000001358 0.000000667 0.000006901 0.000003434 0.000001173 0.000013310 0.000005793 0.000002344 0.000012637 0.000004591 0.000002224 0.000013075 0.000004726 0.000000355 0.000006431 -0.000008972 0.000016471 0.000003156 0.000004014 0.000001633 0.000010808 0.000003556 -0.000009660 -0.000009314 0.000001340 0.000000596 -0.000004975 -0.000003201 -0.000000164 -0.000011064 -0.000003968 0.000005145 -0.000008088 -0.000000715 0.000001048 -0.000011459 -0.000002581 0.000003579 -0.000005609 -0.000003291 -0.000007969 -0.000007677 -0.000004257 -0.000004189 -0.000010580 -0.000004385 -0.000005818 -0.000012224 -0.000001523 -0.000007423 -0.000009581 0.000006116 0.000021091 -0.000000288 0.000007044 0.000006814 -0.000006870 -0.000000453 0.000001557 0.000013785 -0.000008161 0.000004721 0.000008217 0.000000327 -0.000004798 0.000005270 -0.000001331 -0.000001754 -0.000000759 0.000004650 0.000010308 -0.000005245 -0.000002183 0.000003779 0.000007710 -0.000001204 -0.000003633 -0.000010434 -0.000000753 -0.000006068 -0.000001250 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,35,36,37,32,33,34,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,24.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCCFFFFFFHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s31;s30;s30;s30;s21;s20;/rC:.2024,1.0721,.2163;1.2754,1.9553,.0579;.6675,-.2236,.418;2.4796,1.1474,.1483;2.0053,-.1486,.356;3.8556,1.3391,.0558;2.8365,-1.2445,.4563;4.6996,.2378,.1668;4.2688,2.3275,-.1057;4.2055,-1.0565,.3597;5.7711,.3772,.0968;4.8957,-1.8873,.4313;1.0043,3.3046,-.1624;1.8031,4.0255,-.2909;-.3272,3.6849,-.2199;-.5775,4.7255,-.3936;-1.3639,2.7527,-.0692;-1.1447,1.3901,.16;-2.385,3.1094,-.1396;-2.272,.2374,.3046;2.1672,-2.5495,.5954;1.6745,-3.0483,-.7349;2.5378,-3.1806,-1.3836;1.1571,-3.9929,-.5776;.9891,-2.3083,-1.1435;2.966,-3.5792,1.319;2.3245,-4.4389,1.5015;3.8082,-3.8754,.6973;3.3141,-3.1557,2.2583;-2.4776,-.4977,-1.1334;-3.6727,.8093,.8924;-4.3404,1.701,.0947;-4.5927,-.1565,1.1689;-3.5001,1.4729,2.0766;-3.3964,-1.503,-1.1379;-2.8454,.3188,-2.1606;-1.3181,-1.098,-1.5794;1.329,-2.3661,1.1546;-1.9142,-.6236,1.0805; Gaussian 16 GINC-IRENE4408 PENASFRA cf3_dibenzofuran_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,35,36,37,32,33,34,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,24.4/rA:39nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCCFFFFFFHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s31;s30;s30;s30;s21;s20;/rC:.2024,1.0721,.2163;1.2754,1.9553,.0579;.6675,-.2236,.418;2.4796,1.1474,.1483;2.0053,-.1486,.356;3.8556,1.3391,.0558;2.8365,-1.2445,.4563;4.6996,.2378,.1668;4.2688,2.3275,-.1057;4.2055,-1.0565,.3597;5.7711,.3772,.0968;4.8957,-1.8873,.4313;1.0043,3.3046,-.1624;1.8031,4.0255,-.2909;-.3272,3.6849,-.2199;-.5775,4.7255,-.3936;-1.3639,2.7527,-.0692;-1.1447,1.3901,.16;-2.385,3.1094,-.1396;-2.272,.2374,.3046;2.1672,-2.5495,.5954;1.6745,-3.0483,-.7349;2.5378,-3.1806,-1.3836;1.1571,-3.9929,-.5776;.9891,-2.3083,-1.1435;2.966,-3.5792,1.319;2.3245,-4.4389,1.5015;3.8082,-3.8754,.6973;3.3141,-3.1557,2.2583;-2.4776,-.4977,-1.1334;-3.6727,.8093,.8924;-4.3404,1.701,.0947;-4.5927,-.1565,1.1689;-3.5001,1.4729,2.0766;-3.3964,-1.503,-1.1379;-2.8454,.3188,-2.1606;-1.3181,-1.098,-1.5794;1.329,-2.3661,1.1546;-1.9142,-.6236,1.0805; cf3_dibenzofuran_h2 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 39 22 26 38 23 24 25 27 28 29 35 36 37 32 33 34 1.3987 1.3914 1.3853 1.453 1.3938 1.3413 1.3956 1.3923 1.3791 1.392 1.0834 1.3852 1.4732 1.3987 1.0828 1.0825 1.0837 1.386 1.0843 1.4023 1.399 1.0839 1.6188 1.628 1.6232 1.213 1.5037 1.4906 1.0241 1.088 1.0884 1.0882 1.0881 1.088 1.0876 1.3619 1.3627 1.3797 1.3701 1.3622 1.3683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 39 31 39 39 22 26 38 26 38 38 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 110.3674 126.6137 123.0058 106.1192 118.6856 135.1801 105.9379 104.1197 137.5958 118.2661 113.4389 123.5925 122.9531 119.0136 120.8267 120.1588 118.8593 115.9109 125.1597 121.9291 119.5366 118.5332 118.9722 121.4235 119.6042 121.2919 117.3237 121.3829 119.4561 121.5613 118.9805 123.3127 118.0832 118.6033 112.4961 120.6724 126.8006 109.3049 112.4818 110.9254 111.7168 106.3626 105.8429 111.0478 114.4711 105.3497 112.0835 105.9203 107.2915 107.9291 108.4093 108.2403 110.961 111.0118 110.1842 108.1352 108.9978 108.7739 109.7026 110.5803 110.5942 114.9213 115.4225 112.0755 104.9359 104.1661 104.1164 116.0417 113.9812 112.0501 104.506 104.4624 104.6777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 39 39 39 18 18 18 30 30 30 39 39 39 7 7 7 26 26 26 38 38 38 7 7 7 22 22 22 38 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 38 22 26 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 39 30 31 39 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 0.8737 179.6695 -177.8352 0.9606 -1.3047 177.4595 -0.6268 177.4831 -179.1834 -1.0735 -0.1115 178.2075 -178.6127 -0.2937 179.9997 -0.437 -1.6417 177.9217 1.2642 -177.3356 -0.7294 177.8807 -179.4424 -0.8323 -177.8544 1.814 0.2946 179.963 179.0819 1.9675 0.6128 -176.5015 0.4356 -179.9559 -179.235 0.3734 0.1371 -179.9197 176.962 -3.0948 79.3487 -152.5007 -34.8823 -97.5599 30.5908 148.2091 -0.6597 179.396 179.7281 -0.2162 -179.7621 -0.2917 -0.1992 179.2712 0.6297 -179.0511 -179.8975 0.4217 -0.1734 -178.1431 179.5058 1.5361 -81.954 153.3461 35.0155 95.865 -28.8349 -147.1655 179.3228 -58.2981 60.6603 -55.5325 66.8467 -174.195 59.5044 -178.1164 -59.1581 65.5304 -172.9705 -54.3253 -57.8331 63.6659 -177.6889 -173.1889 -51.6898 66.9553 61.7991 -177.9385 -58.4282 -67.6297 52.6328 172.143 175.6723 -64.0653 55.445 171.1502 -69.6432 51.0168 -61.2252 57.9814 178.6414 54.6448 173.8515 -65.4885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00228 0.00356 0.00411 0.00517 0.00764 0.01019 0.01329 0.01388 0.01591 0.01688 0.01745 0.01833 0.01849 0.01990 0.02061 0.02379 0.02524 0.02688 0.02830 0.02959 0.03038 0.03103 0.03251 0.03478 0.03708 0.04106 0.04519 0.04693 0.04708 0.04841 0.04861 0.04891 0.05520 0.07478 0.08314 0.09090 0.09317 0.11004 0.11154 0.11688 0.11969 0.12362 0.12426 0.12863 0.13092 0.13891 0.14483 0.15141 0.15759 0.16116 0.16998 0.17785 0.18242 0.18340 0.18559 0.18731 0.19248 0.19497 0.19935 0.20628 0.20847 0.20992 0.21124 0.21407 0.21689 0.22222 0.22766 0.23999 0.24739 0.25028 0.25446 0.26705 0.26909 0.28344 0.28816 0.28987 0.29750 0.30554 0.31443 0.32268 0.32352 0.34483 0.34768 0.35168 0.35402 0.35422 0.35476 0.35720 0.35837 0.36085 0.36179 0.36410 0.36496 0.36596 0.36925 0.37226 0.38378 0.39461 0.42472 0.43100 0.43554 0.44031 0.45747 0.46854 0.48398 0.49536 0.49862 0.50148 0.51743 0.53062 Angle between quadratic step and forces= 76.13 degrees. 1 2 0.00031847 0.00000008 0.00000007 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 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 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 2.64316 2.62932 2.61777 2.74569 2.63383 2.53478 2.63731 2.63112 2.60616 2.63043 2.04735 2.61764 2.78401 2.64318 2.04627 2.04561 2.04788 2.61908 2.04903 2.64989 2.64375 2.04828 3.05914 3.07656 3.06735 2.29226 2.84153 2.81680 1.93535 2.05596 2.05684 2.05638 2.05623 2.05593 2.05533 2.57358 2.57514 2.60729 2.58903 2.57418 2.58576 1.92628 2.20983 2.14686 1.85213 2.07145 2.35934 1.84897 1.81723 2.40150 2.06413 1.97988 2.15710 2.14594 2.07718 2.10882 2.09717 2.07449 2.02303 2.18445 2.12806 2.08631 2.06879 2.07646 2.11924 2.08749 2.11694 2.04768 2.11853 2.08490 2.12164 2.07660 2.15221 2.06094 2.07002 1.96343 2.10613 2.21309 1.90773 1.96318 1.93601 1.94983 1.85638 1.84731 1.93815 1.99790 1.83870 1.95623 1.84866 1.87259 1.88372 1.89210 1.88915 1.93664 1.93752 1.92308 1.88731 1.90237 1.89846 1.91467 1.92999 1.93023 2.00576 2.01450 1.95609 1.83148 1.81804 1.81717 2.02531 1.98935 1.95564 1.82397 1.82321 1.82697 0.01525 3.13582 -3.10381 0.01677 -0.02277 3.09725 -0.01094 3.09767 -3.12734 -0.01874 -0.00195 3.11031 -3.11738 -0.00513 3.14159 -0.00763 -0.02865 3.10532 0.02206 -3.09509 -0.01273 3.10460 -3.13186 -0.01453 -3.10414 0.03166 0.00514 3.14095 3.12557 0.03434 0.01070 -3.08053 0.00760 -3.14082 -3.12824 0.00652 0.00239 -3.14019 3.08857 -0.05401 1.38490 -2.66164 -0.60881 -1.70274 0.53391 2.58674 -0.01151 3.13105 3.13685 -0.00377 -3.13744 -0.00509 -0.00348 3.12887 0.01099 -3.12503 -3.13980 0.00736 -0.00303 -3.10918 3.13297 0.02681 -1.43037 2.67640 0.61114 1.67316 -0.50326 -2.56852 3.12977 -1.01749 1.05872 -0.96923 1.16669 -3.04028 1.03855 -3.10872 -1.03250 1.14372 -3.01890 -0.94816 -1.00938 1.11118 -3.10126 -3.02272 -0.90216 1.16859 1.07860 -3.10561 -1.01976 -1.18036 0.91861 3.00446 3.06606 -1.11815 0.96770 2.98713 -1.21550 0.89041 -1.06858 1.01197 3.11788 0.95373 3.03428 -1.14299 -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 -0.00001 0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00002 -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 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00001 -0.00008 0.00003 0.00012 -0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00007 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00008 -0.00006 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00005 -0.00005 -0.00000 0.00003 0.00006 0.00010 0.00002 0.00006 0.00003 -0.00008 0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00005 -0.00003 -0.00006 0.00005 0.00003 0.00009 0.00011 -0.00002 -0.00001 -0.00005 0.00005 -0.00002 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00010 -0.00011 0.00017 0.00018 0.00020 0.00028 0.00029 0.00031 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00005 0.00006 -0.00000 -0.00005 -0.00000 -0.00005 -0.00003 -0.00007 0.00002 -0.00002 0.00017 0.00006 0.00011 0.00021 0.00011 0.00016 0.00045 0.00053 0.00054 0.00044 0.00051 0.00053 0.00045 0.00052 0.00054 0.00016 0.00023 0.00019 0.00012 0.00018 0.00015 0.00014 0.00020 0.00017 -0.00061 -0.00062 -0.00057 -0.00061 -0.00061 -0.00057 -0.00062 -0.00063 -0.00059 -0.00055 -0.00054 -0.00054 -0.00057 -0.00056 -0.00056 -0.00057 -0.00055 -0.00055 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00001 -0.00008 0.00003 0.00012 -0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00007 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00008 -0.00006 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00005 -0.00005 -0.00000 0.00003 0.00006 0.00010 0.00002 0.00006 0.00003 -0.00008 0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00005 -0.00003 -0.00006 0.00005 0.00003 0.00009 0.00011 -0.00002 -0.00001 -0.00005 0.00005 -0.00002 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00010 -0.00011 0.00017 0.00018 0.00020 0.00028 0.00029 0.00031 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00005 0.00006 -0.00000 -0.00005 -0.00000 -0.00005 -0.00003 -0.00007 0.00002 -0.00002 0.00017 0.00006 0.00011 0.00021 0.00011 0.00016 0.00045 0.00053 0.00054 0.00044 0.00051 0.00053 0.00045 0.00052 0.00054 0.00016 0.00023 0.00019 0.00012 0.00018 0.00015 0.00014 0.00020 0.00017 -0.00061 -0.00062 -0.00057 -0.00061 -0.00061 -0.00057 -0.00062 -0.00063 -0.00059 -0.00055 -0.00054 -0.00054 -0.00057 -0.00056 -0.00056 -0.00057 -0.00055 -0.00055 2.64315 2.62931 2.61778 2.74569 2.63383 2.53479 2.63731 2.63112 2.60614 2.63044 2.04734 2.61764 2.78399 2.64317 2.04627 2.04561 2.04788 2.61907 2.04903 2.64990 2.64374 2.04828 3.05917 3.07650 3.06736 2.29228 2.84154 2.81681 1.93534 2.05595 2.05683 2.05639 2.05623 2.05593 2.05533 2.57360 2.57514 2.60729 2.58901 2.57420 2.58577 1.92629 2.20982 2.14685 1.85213 2.07146 2.35933 1.84896 1.81723 2.40149 2.06414 1.97988 2.15710 2.14593 2.07718 2.10882 2.09717 2.07449 2.02305 2.18441 2.12806 2.08631 2.06880 2.07646 2.11922 2.08751 2.11695 2.04768 2.11853 2.08490 2.12164 2.07660 2.15222 2.06094 2.07001 1.96343 2.10608 2.21314 1.90774 1.96310 1.93604 1.94995 1.85631 1.84730 1.93812 1.99790 1.83870 1.95624 1.84865 1.87260 1.88371 1.89212 1.88913 1.93663 1.93751 1.92311 1.88731 1.90236 1.89846 1.91469 1.92998 1.93024 2.00574 2.01457 1.95603 1.83150 1.81802 1.81718 2.02532 1.98943 1.95559 1.82396 1.82322 1.82693 0.01524 3.13581 -3.10386 0.01671 -0.02278 3.09728 -0.01088 3.09776 -3.12732 -0.01867 -0.00192 3.11023 -3.11735 -0.00520 3.14155 -0.00762 -0.02869 3.10533 0.02209 -3.09504 -0.01276 3.10455 -3.13181 -0.01450 -3.10405 0.03177 0.00512 3.14094 3.12552 0.03439 0.01067 -3.08045 0.00762 -3.14084 -3.12824 0.00648 0.00241 -3.14019 3.08847 -0.05413 1.38507 -2.66146 -0.60862 -1.70246 0.53420 2.58704 -0.01153 3.13105 3.13687 -0.00374 -3.13743 -0.00508 -0.00342 3.12893 0.01099 -3.12508 -3.13981 0.00731 -0.00306 -3.10926 3.13298 0.02679 -1.43020 2.67646 0.61125 1.67337 -0.50316 -2.56836 3.13022 -1.01697 1.05926 -0.96879 1.16721 -3.03975 1.03900 -3.10819 -1.03196 1.14389 -3.01868 -0.94797 -1.00926 1.11136 -3.10111 -3.02258 -0.90195 1.16876 1.07799 -3.10623 -1.02034 -1.18097 0.91800 3.00389 3.06544 -1.11878 0.96711 2.98658 -1.21604 0.88987 -1.06916 1.01141 3.11732 0.95316 3.03373 -1.14354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001586 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.148946e-08 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 39 22 26 38 23 24 25 27 28 29 35 36 37 32 33 34 1.3987 1.3914 1.3853 1.453 1.3938 1.3413 1.3956 1.3923 1.3791 1.392 1.0834 1.3852 1.4732 1.3987 1.0828 1.0825 1.0837 1.386 1.0843 1.4023 1.399 1.0839 1.6188 1.628 1.6232 1.213 1.5037 1.4906 1.0241 1.088 1.0884 1.0882 1.0881 1.088 1.0876 1.3619 1.3627 1.3797 1.3701 1.3622 1.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 39 31 39 39 22 26 38 26 38 38 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 110.3674 126.6137 123.0058 106.1192 118.6856 135.1801 105.9379 104.1197 137.5958 118.2661 113.4389 123.5925 122.9531 119.0136 120.8267 120.1588 118.8593 115.9109 125.1597 121.9291 119.5366 118.5332 118.9722 121.4235 119.6042 121.2919 117.3237 121.3829 119.4561 121.5613 118.9805 123.3127 118.0832 118.6033 112.4961 120.6724 126.8006 109.3049 112.4818 110.9254 111.7168 106.3626 105.8429 111.0478 114.4711 105.3497 112.0835 105.9203 107.2915 107.9291 108.4093 108.2403 110.961 111.0118 110.1842 108.1352 108.9978 108.7739 109.7026 110.5803 110.5942 114.9213 115.4225 112.0755 104.9359 104.1661 104.1164 116.0417 113.9812 112.0501 104.506 104.4624 104.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 39 39 39 18 18 18 30 30 30 39 39 39 7 7 7 26 26 26 38 38 38 7 7 7 22 22 22 38 38 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 38 22 26 38 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 39 30 31 39 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 0.8737 179.6695 -177.8352 0.9606 -1.3047 177.4595 -0.6268 177.4831 -179.1834 -1.0735 -0.1115 178.2075 -178.6127 -0.2937 179.9997 -0.437 -1.6417 177.9217 1.2642 -177.3356 -0.7294 177.8807 -179.4424 -0.8323 -177.8544 1.814 0.2946 179.963 179.0819 1.9675 0.6128 -176.5015 0.4356 -179.9559 -179.235 0.3734 0.1371 -179.9197 176.962 -3.0948 79.3487 -152.5007 -34.8823 -97.5599 30.5908 148.2091 -0.6597 179.396 179.7281 -0.2162 -179.7621 -0.2917 -0.1992 179.2712 0.6297 -179.0511 -179.8975 0.4217 -0.1734 -178.1431 179.5058 1.5361 -81.954 153.3461 35.0155 95.865 -28.8349 -147.1655 179.3228 -58.2981 60.6603 -55.5325 66.8467 -174.195 59.5044 -178.1164 -59.1581 65.5304 -172.9705 -54.3253 -57.8331 63.6659 -177.6889 -173.1889 -51.6898 66.9553 61.7991 -177.9385 -58.4282 -67.6297 52.6328 172.143 175.6723 -64.0653 55.445 171.1502 -69.6432 51.0168 -61.2252 57.9814 178.6414 54.6448 173.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.398699 0.000000 1.391376 2.290619 0.000000 2.279451 1.452958 2.288267 0.000000 2.181767 2.246805 1.341347 1.395604 0.000000 3.666417 2.652783 3.568889 1.392330 2.393054 0.000000 3.516075 3.582573 2.397541 2.437947 1.379122 2.806045 0.000000 4.574192 3.832391 4.066165 2.399199 2.728404 1.391966 2.398359 0.000000 4.267943 3.020946 4.444301 2.158324 3.386368 1.083409 3.889280 2.150964 0.000000 4.536049 4.212758 3.635119 2.807186 2.380093 2.439945 1.385193 1.398710 3.416360 0.000000 5.613185 4.764863 5.148901 3.380834 3.811171 2.143882 3.372148 1.082842 2.470101 2.139129 0.000000 5.552568 5.292600 4.543726 3.889318 3.373858 3.410576 2.157326 2.150375 4.294781 1.082490 2.450729 0.000000 2.402170 1.393763 3.591468 2.631833 3.632536 3.469972 4.943101 4.813429 3.408111 5.434965 5.599961 6.515430 0.000000 3.397379 2.164709 4.455046 2.988991 4.228785 3.398496 5.422137 4.790216 2.999571 5.658713 5.404222 6.711671 1.083689 0.000000 2.701340 2.374198 4.083217 3.801656 4.524138 4.803607 5.896206 6.107460 4.793687 6.584934 6.944855 7.664957 1.385957 2.158600 0.000000 3.785148 3.363173 5.167436 4.737346 5.566835 5.596638 6.929567 6.949962 5.414878 7.541580 7.710632 8.623522 2.138831 2.483580 1.084299 0.000000 2.315002 2.760025 3.636273 4.170956 4.466538 5.408973 5.822137 6.568614 5.648891 6.761025 7.521927 7.807837 2.433452 3.420440 1.402263 2.148353 0.000000 1.385265 2.487270 2.440229 3.632425 3.511199 5.001603 4.783181 5.956805 5.500489 5.886387 6.989886 6.877565 2.896089 3.979742 2.465448 3.428227 1.399013 0.000000 3.312380 3.843084 4.553854 5.253265 5.489532 6.489779 6.824630 7.650610 6.699734 7.812667 8.604857 8.848783 3.395025 4.289872 2.138271 2.437893 1.083903 2.141030 0.000000 2.612946 3.949202 2.977639 4.840527 4.295046 6.230829 5.321293 6.972995 6.878933 6.605681 8.047072 7.477071 4.512229 5.595675 3.992793 4.847840 2.700215 1.618826 2.908296 0.000000 4.137670 4.623628 2.773142 3.736973 2.418276 4.273546 1.473235 3.790247 5.356648 2.537617 4.669379 2.812557 6.016430 6.644510 6.764202 7.838196 6.404982 5.165140 7.299699 5.249571 0.000000 4.477640 5.081699 3.212744 4.362577 3.115714 4.962969 2.454111 4.556599 6.002093 3.401685 5.404484 3.617214 6.413701 7.088881 7.043225 8.100545 6.582239 5.333626 7.399315 5.239343 1.503673 0.000000 5.108751 5.481732 3.935413 4.591514 3.535952 4.922989 2.687530 4.331589 5.913415 3.214411 5.030352 3.244433 6.774992 7.325442 7.529754 8.555185 7.221824 6.069159 8.083619 6.137326 2.109958 1.087967 0.000000 5.214991 5.983235 3.929177 5.357125 4.045969 6.009382 3.382727 5.567940 7.060624 4.335180 6.390774 4.407796 7.310877 8.049507 7.828098 8.891147 7.219200 5.900767 7.948599 5.516566 2.116466 1.088431 1.793207 0.000000 3.727636 4.438894 2.624426 3.978983 2.818781 4.791448 2.665254 4.686893 5.772676 3.764507 5.622983 4.233007 5.698003 6.442589 6.205155 7.245042 5.683709 4.464367 6.460929 4.383214 2.114122 1.088190 1.793555 1.784988 0.000000 5.521555 5.922754 4.165860 4.893625 3.690396 5.155205 2.492302 4.347629 6.214129 2.969943 5.001555 2.715589 7.309514 7.859727 8.122775 9.190029 7.795346 6.552434 8.688897 6.559870 1.490586 2.483584 2.765167 2.653368 3.403917 0.000000 6.043700 6.638584 4.657058 5.749973 4.452062 6.149750 3.399812 5.412375 7.221313 4.035182 6.086671 3.777226 8.029540 8.667828 8.717253 9.797919 8.233502 6.914634 9.047041 6.665465 2.101311 2.712500 3.154748 2.425782 3.649432 1.088110 0.000000 6.140908 6.389130 4.824658 5.224444 4.154003 5.253946 2.814893 4.241893 6.271508 2.866691 4.722059 2.281634 7.755826 8.211021 8.666036 9.715934 8.442132 7.248803 9.372456 7.351094 2.112179 2.699663 2.535123 2.944108 3.713673 1.087950 1.779279 0.000000 5.632628 5.926249 4.357532 4.864665 3.791330 5.034593 2.669823 4.220111 6.046881 2.967473 4.815638 2.729192 7.275322 7.768596 8.135947 9.180968 7.887324 6.704302 8.802303 6.821651 2.109102 3.414568 3.723846 3.660106 4.206635 1.087632 1.788561 1.788579 0.000000 3.386563 4.639131 3.517652 5.378044 4.736770 6.700529 5.596827 7.331017 7.385954 6.870587 8.385744 7.664501 5.246337 6.284457 4.790906 5.607063 3.596965 2.648341 3.742625 1.628044 5.363999 4.889130 5.693351 5.073072 3.911071 6.718787 6.748015 7.366926 7.218901 0.000000 3.942474 5.147192 4.486641 6.206413 5.783243 7.593182 6.839509 8.423151 8.146767 8.113643 9.487195 8.994592 5.404988 6.459836 4.549546 5.154632 3.167351 2.695337 2.830782 1.623170 6.743506 6.791295 7.724658 6.967771 5.966371 7.969547 7.992624 8.828908 8.148815 2.690879 0.000000 4.587796 5.621699 5.374769 6.842698 6.614975 8.204107 7.766276 9.157981 8.634383 8.983655 10.197870 9.914379 5.586073 6.579975 4.487859 4.852382 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 1.35D+02 5.53D+00. AX will form 57 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 1.41D+01 3.74D-01. 117 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 4.62D-01 1.21D-01. 117 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 4.96D-03 1.00D-02. 117 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 4.75D-05 6.25D-04. 117 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 3.37D-07 4.57D-05. 116 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 2.38D-09 4.21D-06. 57 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.63D-11 2.94D-07. 3 vectors produced by pass 8 Test12= 5.05D-14 1.00D-09 XBig12= 1.15D-13 2.38D-08. 3 vectors produced by pass 9 Test12= 5.05D-14 1.00D-09 XBig12= 7.52D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 881 with 120 vectors. Isotropic polarizability for W= 0.000000 245.66 Bohr**3. 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0.80281 0.81996 0.89761 0.50082 0.60182 0.61625 -0.10166 0.00146 0.01212 0.01429 0.00058 0.00101 0.00038 0.00105 0.00135 0.26396 0.37058 -0.06750 -0.07857 0.01833 0.00765 0.01122 0.26179 0.53118 0.22759 0.03792 0.00253 0.00495 0.00451 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C C F F F F F F H H -0.610237 1.027637 0.085583 1.048281 -0.506996 -0.532089 -0.278241 -0.466074 0.210750 -0.139202 0.254553 0.205567 -0.578770 0.192558 -0.599372 0.232587 -0.023484 -0.105348 0.244016 0.168091 -0.038835 -0.431546 0.242221 0.211976 0.256486 -0.378680 0.231609 0.218346 0.246889 -0.053098 -0.037051 -0.122246 -0.112778 -0.106644 -0.105443 -0.099748 -0.155138 0.474344 -0.070475 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 31 32 33 34 35 36 37 C C O C C C C C C C C C C B N C C C C F F F F F F -0.610237 1.027637 0.085583 1.048281 -0.506996 -0.321339 -0.278241 -0.211521 0.066365 -0.386212 -0.366785 0.220532 -0.105348 0.097615 0.435509 0.279138 0.318164 -0.053098 -0.037051 -0.122246 -0.112778 -0.106644 -0.105443 -0.099748 -0.155138 -0.00000 305.658 -26.641 279.871 4.152 -14.906 151.453 277.107 -12.897 263.856 0.753 -15.904 162.888 -11.0110 -0.0007 0.0002 0.0003 6.4381 7.9715 30.6451 37.9017 42.5900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8508 37.6988 42.2098 56.6441 64.7459 70.8779 80.4876 106.8320 117.1962 140.7041 158.0209 179.1058 219.8350 224.1982 261.7572 265.3146 274.9521 279.2946 283.7766 291.4439 301.9229 316.4423 330.3326 368.5594 435.8468 468.1587 503.5383 515.5787 520.8135 523.2373 533.2092 559.2154 573.8097 578.3164 588.2096 615.5593 631.2449 663.4504 668.3581 699.8586 714.0354 750.1679 757.7698 774.7644 793.9398 804.8721 806.4104 821.6748 863.3403 886.0818 906.4589 927.3623 943.2191 967.2231 968.9465 1002.5503 1007.2635 1028.8152 1033.3733 1043.3580 1066.1817 1067.0306 1082.2509 1091.8663 1102.6029 1105.4973 1152.4906 1175.9102 1182.1386 1191.6260 1202.4621 1214.0807 1253.7015 1270.4100 1278.7944 1292.1529 1297.1511 1316.3834 1340.0344 1355.0969 1390.4762 1422.3062 1440.8081 1445.4147 1455.8439 1485.0755 1486.7560 1494.2900 1507.7765 1514.0742 1520.2323 1539.8651 1550.0340 1655.1208 1670.2707 1670.8873 1716.3101 2466.1839 3088.4046 3095.8464 3190.7406 3193.2620 3199.1209 3202.5559 3205.5053 3207.5385 3208.2445 3215.8066 3219.5556 3229.8236 3451.1178 7.9631 7.3538 12.3045 5.0894 4.3884 5.5044 5.7740 7.7911 10.9586 4.7138 4.3513 5.7975 1.1925 4.7467 12.3232 9.8508 1.5883 9.0313 1.8471 5.1722 14.2897 3.0756 6.3750 4.2618 3.5567 4.2171 9.8589 10.7356 15.6219 9.7307 8.0563 4.3265 5.0098 4.1387 5.7881 5.4334 4.8068 7.4894 5.7957 8.1181 6.9069 2.2293 7.9539 2.9942 1.8460 2.9743 2.7136 3.1960 5.0629 5.5455 3.7211 1.3973 1.3856 3.8851 3.3822 1.3178 1.3583 3.5582 3.6065 3.5649 2.1717 1.9200 2.4892 1.9151 2.5786 2.2275 2.8006 1.5022 1.5482 1.4797 2.2344 1.8621 2.9099 4.3133 2.1838 1.9706 6.0265 2.2976 2.5578 5.9215 3.4997 1.2334 2.2191 1.5758 1.1892 1.1567 1.1108 1.0475 2.2354 1.0896 1.0642 3.1649 3.2327 7.0188 7.8475 7.3729 8.6470 1.0880 1.0305 1.0316 1.0871 1.1087 1.1078 1.1097 1.1085 1.0916 1.0896 1.0965 1.0930 1.0969 1.0772 0.0042 0.0062 0.0129 0.0096 0.0108 0.0163 0.0220 0.0524 0.0887 0.0550 0.0640 0.1096 0.0340 0.1406 0.4975 0.4085 0.0707 0.4151 0.0876 0.2588 0.7675 0.1815 0.4099 0.3411 0.3981 0.5446 1.4728 1.6814 2.4966 1.5696 1.3495 0.7972 0.9719 0.8155 1.1799 1.2130 1.1285 1.9423 1.5254 2.3427 2.0748 0.7391 2.6910 1.0590 0.6856 1.1352 1.0397 1.2713 2.2234 2.5653 1.8014 0.7080 0.7263 2.1414 1.8709 0.7804 0.8119 2.2190 2.2691 2.2864 1.4545 1.2880 1.7178 1.3452 1.8470 1.6039 2.1917 1.2238 1.2747 1.2380 1.9035 1.6171 2.6947 4.1016 2.1041 1.9386 5.9744 2.3458 2.7061 6.4065 3.9867 1.4700 2.7142 1.9397 1.4850 1.5030 1.4466 1.3781 2.9942 1.4717 1.4491 4.4215 4.5762 11.3284 12.8990 12.1279 15.0074 3.8989 5.7910 5.8254 6.5210 6.6609 6.6797 6.7055 6.7106 6.6171 6.6077 6.6808 6.6754 6.7419 7.5588 3.7243 0.2617 1.1459 5.2549 0.7324 5.5136 6.7245 1.5365 2.8207 3.7200 1.0942 2.5727 0.7152 0.5497 0.4966 1.7638 1.4285 0.2418 0.5866 3.0313 0.1351 3.2217 0.4439 4.8706 0.6508 7.8691 1.3506 4.2027 0.7809 0.3531 0.1711 1.7609 1.8952 2.3188 9.5401 10.4033 21.6224 34.3808 25.6587 5.2504 1.2308 19.5236 4.4783 56.5419 74.3961 2.2232 14.1631 16.9478 12.1744 27.3441 4.8282 1.3325 7.1774 148.9686 174.2081 0.6252 2.8364 92.5567 12.5259 211.7652 268.6554 224.8866 161.8474 25.6670 144.4784 125.5077 41.9907 33.2884 41.7381 9.3313 26.7546 43.9542 106.2336 132.9980 27.1536 8.6914 156.4936 19.6867 62.6175 12.7871 3.8313 15.2885 63.8259 46.9453 8.8198 6.6447 28.4934 15.5816 33.2248 35.0988 38.5552 55.4158 16.6458 35.9110 3.8815 6.6841 25.7322 177.5655 8.6767 4.9406 5.4204 1.0786 5.0296 0.7724 0.8900 4.1735 4.0574 22.3262 4.6920 2.7824 80.8160 -0.00 0.02 0.04 0.00 0.02 0.07 -0.00 0.01 0.02 0.00 0.02 0.07 -0.00 0.01 0.02 0.00 0.02 0.07 -0.01 0.00 -0.05 -0.00 0.01 0.02 0.00 0.02 0.10 -0.01 -0.00 -0.04 -0.00 0.01 0.03 -0.01 -0.01 -0.10 0.01 0.02 0.08 0.01 0.02 0.11 0.01 0.02 0.06 0.01 0.02 0.07 0.00 0.02 0.04 -0.00 0.02 0.03 0.01 0.02 0.02 -0.01 0.02 0.06 -0.02 -0.01 -0.16 0.01 0.11 -0.21 0.03 0.15 -0.20 -0.00 0.10 -0.31 0.03 0.15 -0.17 -0.04 -0.07 -0.22 -0.05 -0.08 -0.31 -0.03 -0.02 -0.22 -0.07 -0.15 -0.17 0.04 -0.10 0.11 -0.04 0.08 -0.06 0.00 0.00 -0.17 -0.05 0.10 -0.01 -0.09 0.19 -0.11 0.04 -0.10 0.17 0.09 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