Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 4-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (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 333.6418999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;6;7;8;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9344,2.7582,.0244;.605,-1.711,3.1363;1.3341,1.0626,4.0854;.6366,-4.5588,2.1472;.5862,2.4825,2.5722;2.3272,-.5053,2.0446;2.0487,-3.2622,.9013;1.0338,-5.1718,-1.1176;3.4372,-1.2373,1.5369;2.6479,-2.523,1.9654;3.7132,-.8478,.0517;1.698,-1.5662,2.5434;2.7672,.275,-.4822;1.9538,.7558,1.7951;2.2382,1.1954,.5412;.9977,-4.1194,1.0287;1.2889,1.4702,2.7947;.1884,-4.4221,-.175;-.3957,-3.1488,-.7171;-1.2352,-2.3554,.1097;-.1238,-2.6771,-2.0278;-1.7304,-1.1149,-.3315;-.6404,-1.4481,-2.4789;-1.4313,-.6595,-1.6262;2.4053,-3.1692,-.0391;.7436,-6.0835,-1.441;1.9043,-4.7747,-1.441;4.4651,-1.1335,1.8844;3.0801,-3.3778,2.4856;4.718,-.4258,.0355;3.4857,-1.7364,-.5373;3.3714,.9101,-1.13;1.8833,-.2243,-.8791;-.6565,-5.0741,.0469;-1.5057,-2.7064,1.1056;.4942,-3.2706,-2.7014;-2.3463,-.506,.3303;-.4275,-1.1059,-3.4917;-1.8118,.3029,-1.9681; g16 Output=mol.log NProcShared=16 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.6739 1.2519 1.3543 1.2548 1.2522 1.4233 1.3305 1.3386 1.4276 1.3622 1.01 1.4715 1.01 1.01 1.5683 1.56 1.09 1.4669 1.09 1.5623 1.09 1.09 1.4745 1.09 1.09 1.3588 1.3971 1.4817 1.5021 1.09 1.4206 1.4193 1.4067 1.09 1.4074 1.09 1.4046 1.09 1.4051 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 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 9 9 12 10 10 16 18 18 26 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 6.0787 130.617 -115.348 -160.5434 -36.0051 78.0299 -178.3181 -6.4995 -12.59 159.2286 32.4198 -149.5807 -129.0414 48.9581 -157.5765 -63.8773 68.2724 22.4239 116.123 -111.7272 -15.6513 158.1337 164.3484 -21.8666 122.8245 -114.5419 2.3234 -57.1757 65.4579 -177.6768 105.1042 -5.5163 -135.3738 -6.907 -117.5275 112.615 -127.1202 122.2593 -7.5982 2.6801 118.4603 -113.1008 101.9047 -142.3151 -13.8763 -128.4234 -12.6432 115.7956 62.553 -109.3289 177.7835 5.9017 -52.7412 135.377 26.961 142.2935 -88.3703 -88.7868 26.5457 155.8818 142.7093 -101.9582 27.3779 149.3801 -34.1764 32.7435 -150.813 -93.9848 82.4587 -176.8909 6.9437 5.2901 -170.8753 17.8067 -159.7279 -164.453 18.0124 -119.2941 114.6696 -3.0293 66.7913 -59.2451 -176.9439 179.5274 -1.8221 -58.5474 120.1031 62.938 -118.4115 175.8316 -4.1688 -2.886 177.1136 -177.0421 2.9571 1.6318 -178.369 2.016 -177.9845 -177.9836 2.0159 0.4909 -179.5082 -179.5084 0.4925 0.1899 -179.8098 -179.8096 0.1907 -1.4279 178.5718 178.5712 -1.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00157 0.00229 0.00263 0.00477 0.00502 0.00640 0.00730 0.00896 0.01442 0.01680 0.01867 0.01909 0.01931 0.01956 0.02001 0.02010 0.02016 0.02028 0.02058 0.02118 0.02273 0.02733 0.02964 0.03137 0.03654 0.03929 0.04068 0.04214 0.04717 0.04955 0.05264 0.05808 0.06049 0.06196 0.07258 0.07459 0.08020 0.08103 0.08817 0.09270 0.09677 0.11469 0.12102 0.12437 0.15492 0.15855 0.15962 0.15996 0.16017 0.16032 0.16209 0.16568 0.18859 0.19879 0.20225 0.21371 0.21632 0.21994 0.22024 0.22740 0.23491 0.23918 0.24571 0.24775 0.25219 0.25413 0.25762 0.25991 0.26192 0.27105 0.28149 0.29289 0.31855 0.33071 0.33491 0.34130 0.34766 0.34807 0.34813 0.34816 0.34818 0.34823 0.34833 0.34839 0.34874 0.34913 0.35065 0.35230 0.36255 0.38078 0.38633 0.39977 0.40851 0.41574 0.41972 0.43179 0.44139 0.44617 0.44963 0.46031 0.46111 0.47816 0.51576 0.52978 0.54449 0.55721 0.69051 0.80684 0.82468 0.84792 -3.76998030e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33291 2.29890 2.37383 2.32005 2.36906 2.80172 2.59163 2.68247 2.71531 2.58135 1.91177 2.77250 1.92325 1.92264 2.97217 2.89850 2.06828 2.93767 2.06282 2.93347 2.06630 2.06984 2.86396 2.06280 2.07569 2.54811 2.92139 2.92516 2.89341 2.06772 2.65372 2.64439 2.63295 2.05522 2.64340 2.05168 2.64315 2.05235 2.63476 2.05228 2.05189 1.67268 2.18631 2.34433 2.13446 2.07676 2.05883 1.91127 1.93254 1.85827 1.51707 1.95702 1.93501 2.13234 1.95061 1.93131 2.09644 2.01703 1.87962 1.48936 1.96543 1.99747 1.94708 1.89833 1.93799 1.90191 1.90987 1.86655 2.32316 2.35897 1.59988 1.98046 1.91137 1.90639 1.92602 1.87602 1.85929 1.94035 2.05086 2.29042 2.01032 2.14730 2.12548 2.14671 2.12246 2.01312 2.25261 1.99505 2.03551 1.86413 2.05215 1.86590 1.97003 1.81103 1.88303 2.07655 2.13665 2.06998 2.10903 2.08555 2.08859 2.10612 2.09425 2.08268 2.09607 2.09092 2.09619 2.09833 2.08765 2.09718 2.08682 2.09757 2.09878 -0.06745 2.09027 -2.02464 -2.83944 -0.68172 1.48656 -3.02567 0.06817 -0.30902 2.78483 0.65295 -2.43541 -1.96238 1.23245 2.03809 -2.50015 -0.24241 -1.28063 0.46431 2.72206 -0.05565 3.13086 -3.02184 0.16466 3.03549 -1.01340 1.10542 -1.20378 1.03052 -3.13384 2.10058 0.05938 -1.94024 0.10530 -1.93590 2.34767 -2.24072 2.00127 0.00165 -0.04721 2.05114 -2.18269 1.71204 -2.47279 -0.42344 -2.21754 -0.11919 1.93016 0.91150 -2.18066 3.02802 -0.06414 -1.28739 1.90364 0.67211 2.83267 -1.42047 -1.42414 0.73642 2.76647 2.82367 -1.29896 0.73109 2.37970 -0.77557 0.22715 -2.92812 -1.79372 1.33420 -3.03204 0.12432 0.04675 -3.08008 0.39584 -2.73993 -2.67972 0.46769 -1.58726 2.41445 0.38068 1.51010 -0.77137 -2.80514 2.85979 -0.28811 -1.24070 1.89458 0.74985 -2.39805 3.13041 -0.01479 -0.00511 3.13287 -3.12848 0.03088 0.00682 -3.11700 0.00019 3.13723 -3.13778 -0.00074 -0.00364 -3.13926 3.12030 -0.01532 0.00310 3.13917 -3.13393 0.00215 -0.00139 -3.13746 3.13420 -0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 3.33291 2.29890 2.37383 2.32005 2.36906 2.80172 2.59163 2.68247 2.71531 2.58135 1.91177 2.77250 1.92325 1.92264 2.97217 2.89850 2.06828 2.93767 2.06282 2.93347 2.06630 2.06984 2.86396 2.06280 2.07569 2.54811 2.92139 2.92516 2.89341 2.06772 2.65372 2.64439 2.63295 2.05522 2.64340 2.05168 2.64315 2.05235 2.63476 2.05228 2.05189 1.67268 2.18631 2.34433 2.13446 2.07676 2.05883 1.91127 1.93254 1.85827 1.51707 1.95702 1.93501 2.13234 1.95061 1.93131 2.09644 2.01703 1.87962 1.48936 1.96543 1.99747 1.94708 1.89833 1.93799 1.90191 1.90987 1.86655 2.32316 2.35897 1.59988 1.98046 1.91137 1.90639 1.92602 1.87602 1.85929 1.94035 2.05086 2.29042 2.01032 2.14730 2.12548 2.14671 2.12246 2.01312 2.25261 1.99505 2.03551 1.86413 2.05215 1.86590 1.97003 1.81103 1.88303 2.07655 2.13665 2.06998 2.10903 2.08555 2.08859 2.10612 2.09425 2.08268 2.09607 2.09092 2.09619 2.09833 2.08765 2.09718 2.08682 2.09757 2.09878 -0.06745 2.09027 -2.02464 -2.83944 -0.68172 1.48656 -3.02568 0.06817 -0.30902 2.78483 0.65295 -2.43541 -1.96238 1.23245 2.03810 -2.50013 -0.24239 -1.28062 0.46433 2.72207 -0.05565 3.13086 -3.02184 0.16467 3.03548 -1.01340 1.10542 -1.20378 1.03052 -3.13384 2.10058 0.05938 -1.94024 0.10530 -1.93590 2.34767 -2.24072 2.00127 0.00165 -0.04721 2.05114 -2.18269 1.71204 -2.47279 -0.42345 -2.21754 -0.11919 1.93016 0.91150 -2.18066 3.02802 -0.06414 -1.28739 1.90364 0.67211 2.83267 -1.42047 -1.42414 0.73642 2.76647 2.82367 -1.29896 0.73109 2.37970 -0.77557 0.22715 -2.92812 -1.79372 1.33419 -3.03204 0.12432 0.04675 -3.08008 0.39585 -2.73993 -2.67971 0.46769 -1.58726 2.41445 0.38068 1.51010 -0.77137 -2.80514 2.85980 -0.28810 -1.24069 1.89459 0.74987 -2.39804 3.13041 -0.01479 -0.00511 3.13287 -3.12848 0.03088 0.00682 -3.11700 0.00019 3.13723 -3.13778 -0.00074 -0.00364 -3.13926 3.12030 -0.01532 0.00310 3.13917 -3.13393 0.00215 -0.00139 -3.13746 3.13420 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000080 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.001553e-12 Optimization completed on the basis of negligible forces. -- 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7637 1.2165 1.2562 1.2277 1.2537 1.4826 1.3714 1.4195 1.4369 1.366 1.0117 1.4671 1.0177 1.0174 1.5728 1.5338 1.0945 1.5545 1.0916 1.5523 1.0934 1.0953 1.5155 1.0916 1.0984 1.3484 1.5459 1.5479 1.5311 1.0942 1.4043 1.3994 1.3933 1.0876 1.3988 1.0857 1.3987 1.0861 1.3943 1.086 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 16 18 18 26 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 27 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 95.8378 125.2661 134.3203 122.2954 118.9893 117.9622 109.5079 110.7265 106.4711 86.9219 112.129 110.8678 122.1741 111.762 110.6559 120.1171 115.5672 107.6942 85.3342 112.6107 114.4467 111.5594 108.7662 111.0386 108.9714 109.4274 106.9453 133.1073 135.159 91.6661 113.4721 109.5134 109.2279 110.3526 107.4882 106.5293 111.1738 117.5056 131.2313 115.183 123.0313 121.7808 122.9974 121.608 115.3432 129.0652 114.3077 116.626 106.8067 117.5793 106.9082 112.8746 103.7642 107.8897 118.9773 122.4208 118.6009 120.8387 119.4934 119.6677 120.6718 119.9919 119.3286 120.096 119.8007 120.1028 120.2256 119.6138 120.1597 119.5659 120.1821 120.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 -3.8645 119.7636 -116.0034 -162.6877 -39.0596 85.1734 -173.3584 3.906 -17.7054 159.559 37.411 -139.5386 -112.4362 70.6142 116.7737 -143.2481 -13.8889 -73.375 26.6032 155.9624 -3.1883 179.3851 -173.1389 9.4346 173.9206 -58.0634 63.3361 -68.9714 59.0447 -179.5559 120.3541 3.4023 -111.1677 6.0331 -110.9187 134.5113 -128.3838 114.6644 0.0945 -2.705 117.5218 -125.0591 98.0925 -141.6807 -24.2616 -127.0558 -6.8291 110.59 52.225 -124.9426 173.4928 -3.6747 -73.762 109.0705 38.5091 162.2999 -81.3869 -81.597 42.1938 158.507 161.7842 -74.425 41.8882 136.347 -44.4367 13.0149 -167.7688 -102.7725 76.4437 -173.7231 7.1229 2.6787 -176.4754 22.6802 -156.9867 -153.5366 26.7965 -90.9433 138.338 21.8116 86.5225 -44.1962 -160.7226 163.854 -16.5076 -71.0869 108.5515 42.9635 -137.3981 179.3594 -0.8477 -0.2929 179.5 -179.2488 1.7693 0.3909 -178.591 0.011 179.7501 -179.7816 -0.0425 -0.2086 -179.8664 178.78 -0.8778 0.1774 179.8614 -179.5609 0.1231 -0.0797 -179.7635 179.5762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 333.6418999999998 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;6;7;8;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5271,2.9408,.7253;.0607,-.1243,2.4488;2.4039,1.7291,4.5062;1.3408,-4.7296,1.6458;2.6623,3.5129,3.133;2.4316,-.0125,2.3632;1.262,-2.6075,.815;1.6257,-4.6929,-1.4964;3.1637,-1.2372,1.9603;1.7764,-1.9771,1.9993;3.9476,-1.0394,.6569;1.1828,-.5781,2.3264;3.7158,.3751,.061;2.9238,1.3135,2.2427;3.6384,1.4666,1.1095;1.0533,-3.9552,.7375;2.6376,2.2898,3.4066;.4807,-4.4607,-.6089;-.6594,-3.5856,-1.1368;-1.9003,-3.6157,-.48;-.5098,-2.7485,-2.2481;-2.9602,-2.8253,-.9193;-1.5718,-1.9524,-2.69;-2.7981,-1.9875,-2.0276;.9013,-2.0279,.0683;1.3038,-5.1223,-2.3611;2.0635,-3.8124,-1.7571;3.8271,-1.5763,2.7621;1.7084,-2.6988,2.8155;5.0135,-1.1674,.8645;3.6737,-1.7968,-.0855;4.5016,.5991,-.6629;2.7681,.383,-.4942;.0647,-5.4423,-.3627;-2.0351,-4.2672,.3803;.4326,-2.7247,-2.7867;-3.9139,-2.8648,-.4012;-1.4374,-1.3107,-3.5557;-3.6239,-1.3726,-2.3725; Gaussian 16 GINC-ART ANDREA 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 0 333.6418999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;6;7;8;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5271,2.9408,.7253;.0607,-.1243,2.4488;2.4039,1.7291,4.5062;1.3408,-4.7296,1.6458;2.6623,3.5129,3.133;2.4316,-.0125,2.3632;1.262,-2.6075,.815;1.6257,-4.6929,-1.4964;3.1637,-1.2372,1.9603;1.7764,-1.9771,1.9993;3.9476,-1.0394,.6569;1.1828,-.5781,2.3264;3.7158,.3751,.061;2.9238,1.3135,2.2427;3.6384,1.4666,1.1095;1.0533,-3.9552,.7375;2.6376,2.2898,3.4066;.4807,-4.4607,-.6089;-.6594,-3.5856,-1.1368;-1.9003,-3.6157,-.48;-.5098,-2.7485,-2.2481;-2.9602,-2.8253,-.9193;-1.5718,-1.9524,-2.69;-2.7981,-1.9875,-2.0276;.9013,-2.028,.0683;1.3038,-5.1223,-2.3611;2.0635,-3.8124,-1.7571;3.8271,-1.5763,2.7621;1.7084,-2.6988,2.8155;5.0135,-1.1674,.8645;3.6737,-1.7968,-.0855;4.5016,.5991,-.6629;2.7681,.383,-.4942;.0647,-5.4423,-.3627;-2.0351,-4.2672,.3803;.4326,-2.7247,-2.7867;-3.9139,-2.8648,-.4012;-1.4374,-1.3107,-3.5557;-3.6239,-1.3726,-2.3725; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7637 1.2165 1.2562 1.2277 1.2537 1.4826 1.3714 1.4195 1.4369 1.366 1.0117 1.4671 1.0177 1.0174 1.5728 1.5338 1.0945 1.5545 1.0916 1.5523 1.0934 1.0953 1.5155 1.0916 1.0984 1.3484 1.5459 1.5479 1.5311 1.0942 1.4043 1.3994 1.3933 1.0876 1.3988 1.0857 1.3987 1.0861 1.3943 1.086 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 12 10 10 16 18 18 26 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 27 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 95.8378 125.2661 134.3203 122.2954 118.9893 117.9622 109.5079 110.7265 106.4711 86.9219 112.129 110.8678 122.1741 111.762 110.6559 120.1171 115.5672 107.6942 85.3342 112.6107 114.4467 111.5594 108.7662 111.0386 108.9714 109.4274 106.9453 133.1073 135.159 91.6661 113.4721 109.5134 109.2279 110.3526 107.4882 106.5293 111.1738 117.5056 131.2313 115.183 123.0313 121.7808 122.9974 121.608 115.3432 129.0652 114.3077 116.626 106.8067 117.5793 106.9082 112.8746 103.7642 107.8897 118.9773 122.4208 118.6009 120.8387 119.4934 119.6677 120.6718 119.9919 119.3286 120.096 119.8007 120.1028 120.2256 119.6138 120.1597 119.5659 120.1821 120.2513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 -3.8645 119.7636 -116.0034 -162.6877 -39.0596 85.1734 -173.3584 3.906 -17.7054 159.559 37.411 -139.5386 -112.4362 70.6142 116.7737 -143.2481 -13.8889 -73.375 26.6032 155.9624 -3.1883 179.3851 -173.1389 9.4346 173.9206 -58.0634 63.3361 -68.9714 59.0447 -179.5559 120.3541 3.4023 -111.1677 6.0331 -110.9187 134.5113 -128.3838 114.6644 0.0945 -2.705 117.5218 -125.0591 98.0925 -141.6807 -24.2616 -127.0558 -6.8291 110.59 52.225 -124.9426 173.4928 -3.6747 -73.762 109.0705 38.5091 162.2999 -81.3869 -81.597 42.1938 158.507 161.7842 -74.425 41.8882 136.347 -44.4367 13.0149 -167.7688 -102.7725 76.4437 -173.7231 7.1229 2.6787 -176.4754 22.6802 -156.9867 -153.5366 26.7965 -90.9433 138.338 21.8116 86.5225 -44.1962 -160.7226 163.854 -16.5076 -71.0869 108.5515 42.9635 -137.3981 179.3594 -0.8477 -0.2929 179.5 -179.2488 1.7693 0.3909 -178.591 0.011 179.7501 -179.7816 -0.0425 -0.2086 -179.8664 178.78 -0.8778 0.1774 179.8614 -179.5609 0.1231 -0.0797 -179.7635 179.5762 -0.1076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00137 0.00191 0.00197 0.00272 0.00411 0.00421 0.00504 0.00557 0.01267 0.01456 0.01516 0.01596 0.01747 0.01771 0.01857 0.02128 0.02370 0.02401 0.02501 0.02662 0.02790 0.02862 0.02891 0.03120 0.03428 0.03594 0.03836 0.03944 0.04062 0.04262 0.04676 0.05184 0.05518 0.05578 0.05864 0.06541 0.06743 0.07088 0.07430 0.07906 0.08720 0.10677 0.10877 0.10936 0.11460 0.11716 0.11910 0.12353 0.12751 0.12837 0.14282 0.14362 0.14594 0.15609 0.16764 0.17464 0.17681 0.17982 0.18691 0.19079 0.19119 0.19329 0.19394 0.19545 0.20130 0.20887 0.20991 0.22184 0.22605 0.23196 0.24345 0.25000 0.25747 0.27124 0.27646 0.28714 0.29500 0.31148 0.32645 0.32833 0.33315 0.33436 0.33489 0.33861 0.34267 0.34378 0.34579 0.35535 0.35696 0.35942 0.35976 0.36017 0.36204 0.36218 0.36486 0.37967 0.41355 0.41821 0.44711 0.44914 0.45014 0.46581 0.46826 0.47107 0.50823 0.56561 0.59680 0.76560 0.81183 0.82930 Angle between quadratic step and forces= 81.23 degrees. 1 2 0.00000508 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 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 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 3.33291 2.29890 2.37383 2.32005 2.36906 2.80172 2.59163 2.68247 2.71531 2.58135 1.91177 2.77250 1.92325 1.92264 2.97217 2.89850 2.06828 2.93767 2.06282 2.93347 2.06630 2.06984 2.86396 2.06280 2.07569 2.54811 2.92139 2.92516 2.89341 2.06772 2.65372 2.64439 2.63295 2.05522 2.64340 2.05168 2.64315 2.05235 2.63476 2.05228 2.05189 1.67268 2.18631 2.34433 2.13446 2.07676 2.05883 1.91127 1.93254 1.85827 1.51707 1.95702 1.93501 2.13234 1.95061 1.93131 2.09644 2.01703 1.87962 1.48936 1.96543 1.99747 1.94708 1.89833 1.93799 1.90191 1.90987 1.86655 2.32316 2.35897 1.59988 1.98046 1.91137 1.90639 1.92602 1.87602 1.85929 1.94035 2.05086 2.29042 2.01032 2.14730 2.12548 2.14671 2.12246 2.01312 2.25261 1.99505 2.03551 1.86413 2.05215 1.86590 1.97003 1.81103 1.88303 2.07655 2.13665 2.06998 2.10903 2.08555 2.08859 2.10612 2.09425 2.08268 2.09607 2.09092 2.09619 2.09833 2.08765 2.09718 2.08682 2.09757 2.09878 -0.06745 2.09027 -2.02464 -2.83944 -0.68172 1.48656 -3.02567 0.06817 -0.30902 2.78483 0.65295 -2.43541 -1.96238 1.23245 2.03809 -2.50015 -0.24241 -1.28063 0.46431 2.72206 -0.05565 3.13086 -3.02184 0.16466 3.03549 -1.01340 1.10542 -1.20378 1.03052 -3.13384 2.10058 0.05938 -1.94024 0.10530 -1.93590 2.34767 -2.24072 2.00127 0.00165 -0.04721 2.05114 -2.18269 1.71204 -2.47279 -0.42344 -2.21754 -0.11919 1.93016 0.91150 -2.18066 3.02802 -0.06414 -1.28739 1.90364 0.67211 2.83267 -1.42047 -1.42414 0.73642 2.76647 2.82367 -1.29896 0.73109 2.37970 -0.77557 0.22715 -2.92812 -1.79372 1.33420 -3.03204 0.12432 0.04675 -3.08008 0.39584 -2.73993 -2.67972 0.46769 -1.58726 2.41445 0.38068 1.51010 -0.77137 -2.80514 2.85979 -0.28811 -1.24070 1.89458 0.74985 -2.39805 3.13041 -0.01479 -0.00511 3.13287 -3.12848 0.03088 0.00682 -3.11700 0.00019 3.13723 -3.13778 -0.00074 -0.00364 -3.13926 3.12030 -0.01532 0.00310 3.13917 -3.13393 0.00215 -0.00139 -3.13746 3.13420 -0.00188 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 3.33291 2.29890 2.37383 2.32005 2.36906 2.80172 2.59163 2.68247 2.71531 2.58135 1.91177 2.77250 1.92325 1.92264 2.97217 2.89850 2.06828 2.93767 2.06282 2.93347 2.06630 2.06984 2.86396 2.06280 2.07569 2.54811 2.92139 2.92516 2.89341 2.06772 2.65372 2.64439 2.63295 2.05522 2.64340 2.05168 2.64315 2.05235 2.63476 2.05228 2.05189 1.67268 2.18631 2.34433 2.13446 2.07675 2.05883 1.91127 1.93254 1.85827 1.51707 1.95702 1.93501 2.13234 1.95061 1.93131 2.09644 2.01703 1.87962 1.48936 1.96543 1.99747 1.94708 1.89833 1.93799 1.90191 1.90987 1.86655 2.32316 2.35897 1.59988 1.98046 1.91137 1.90639 1.92602 1.87602 1.85929 1.94035 2.05086 2.29042 2.01032 2.14730 2.12548 2.14671 2.12246 2.01312 2.25261 1.99505 2.03551 1.86413 2.05215 1.86590 1.97003 1.81103 1.88303 2.07655 2.13665 2.06998 2.10903 2.08555 2.08859 2.10612 2.09425 2.08268 2.09607 2.09092 2.09619 2.09833 2.08765 2.09718 2.08682 2.09757 2.09878 -0.06745 2.09027 -2.02464 -2.83944 -0.68172 1.48655 -3.02568 0.06817 -0.30901 2.78483 0.65295 -2.43541 -1.96239 1.23244 2.03810 -2.50014 -0.24240 -1.28063 0.46432 2.72206 -0.05565 3.13086 -3.02184 0.16467 3.03549 -1.01340 1.10542 -1.20378 1.03052 -3.13384 2.10057 0.05938 -1.94024 0.10530 -1.93590 2.34766 -2.24072 2.00127 0.00165 -0.04721 2.05114 -2.18269 1.71204 -2.47279 -0.42344 -2.21754 -0.11919 1.93016 0.91150 -2.18066 3.02802 -0.06413 -1.28739 1.90364 0.67211 2.83267 -1.42047 -1.42414 0.73642 2.76647 2.82367 -1.29896 0.73109 2.37970 -0.77557 0.22715 -2.92812 -1.79372 1.33419 -3.03204 0.12432 0.04675 -3.08008 0.39584 -2.73994 -2.67972 0.46769 -1.58727 2.41444 0.38067 1.51009 -0.77138 -2.80515 2.85980 -0.28811 -1.24069 1.89459 0.74986 -2.39804 3.13041 -0.01479 -0.00511 3.13287 -3.12848 0.03088 0.00682 -3.11700 0.00019 3.13723 -3.13778 -0.00074 -0.00364 -3.13926 3.12030 -0.01532 0.00310 3.13917 -3.13393 0.00215 -0.00139 -3.13746 3.13420 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.581654e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 16 18 18 19 19 20 20 21 21 22 22 23 23 24 15 12 17 16 17 9 12 14 10 16 25 18 26 27 10 11 28 12 29 13 30 31 15 32 33 15 17 18 19 34 20 21 22 35 23 36 24 37 24 38 39 1.7637 1.2165 1.2562 1.2277 1.2537 1.4826 1.3714 1.4195 1.4369 1.366 1.0117 1.4671 1.0177 1.0174 1.5728 1.5338 1.0945 1.5545 1.0916 1.5523 1.0934 1.0953 1.5155 1.0916 1.0984 1.3484 1.5459 1.5479 1.5311 1.0942 1.4043 1.3994 1.3933 1.0876 1.3988 1.0857 1.3987 1.0861 1.3943 1.086 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 16 18 18 26 6 6 6 10 10 11 7 7 7 9 9 12 9 9 9 13 13 30 2 2 6 11 11 11 15 15 32 6 6 15 1 1 13 4 4 7 3 3 5 8 8 8 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 16 25 25 26 27 27 10 11 28 11 28 28 9 12 29 12 29 29 13 30 31 30 31 31 6 10 10 15 32 33 32 33 33 15 17 17 13 14 14 7 18 18 5 14 14 16 19 34 19 34 34 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 23 39 39 95.8378 125.2661 134.3203 122.2954 118.9893 117.9622 109.5079 110.7265 106.4711 86.9219 112.129 110.8678 122.1741 111.762 110.6559 120.1171 115.5672 107.6942 85.3342 112.6107 114.4467 111.5594 108.7662 111.0386 108.9714 109.4274 106.9453 133.1073 135.159 91.6661 113.4721 109.5134 109.2279 110.3526 107.4882 106.5293 111.1738 117.5056 131.2313 115.183 123.0313 121.7808 122.9974 121.608 115.3432 129.0652 114.3077 116.626 106.8067 117.5793 106.9082 112.8746 103.7642 107.8897 118.9773 122.4208 118.6009 120.8387 119.4934 119.6677 120.6718 119.9919 119.3286 120.096 119.8007 120.1028 120.2256 119.6138 120.1597 119.5659 120.1821 120.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 14 14 14 9 9 14 14 9 9 12 12 16 16 16 25 25 25 10 10 25 25 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 7 7 9 9 29 29 9 9 9 30 30 30 31 31 31 11 11 32 32 33 33 6 6 17 17 6 6 15 15 4 4 4 7 7 7 8 8 16 16 34 34 18 18 21 21 18 18 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 10 10 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 28 10 11 28 2 10 2 10 15 17 15 17 9 12 29 9 12 29 4 18 4 18 16 19 34 16 19 34 7 12 29 7 12 29 7 12 29 13 30 31 13 30 31 13 30 31 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 1 14 1 14 1 14 1 13 1 13 3 5 3 5 8 19 34 8 19 34 20 21 20 21 20 21 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 -3.8645 119.7636 -116.0034 -162.6877 -39.0596 85.1734 -173.3584 3.906 -17.7054 159.559 37.411 -139.5386 -112.4362 70.6142 116.7737 -143.2481 -13.8889 -73.375 26.6032 155.9624 -3.1883 179.3851 -173.1389 9.4346 173.9206 -58.0634 63.3361 -68.9714 59.0447 -179.5559 120.3541 3.4023 -111.1677 6.0331 -110.9187 134.5113 -128.3838 114.6644 0.0945 -2.705 117.5218 -125.0591 98.0925 -141.6807 -24.2616 -127.0558 -6.8291 110.59 52.225 -124.9426 173.4928 -3.6747 -73.762 109.0705 38.5091 162.2999 -81.3869 -81.597 42.1938 158.507 161.7842 -74.425 41.8882 136.347 -44.4367 13.0149 -167.7688 -102.7725 76.4437 -173.7231 7.1229 2.6787 -176.4754 22.6802 -156.9867 -153.5366 26.7965 -90.9433 138.338 21.8116 86.5225 -44.1962 -160.7226 163.854 -16.5076 -71.0869 108.5515 42.9635 -137.3981 179.3594 -0.8477 -0.2929 179.5 -179.2488 1.7693 0.3909 -178.591 0.011 179.7501 -179.7816 -0.0425 -0.2086 -179.8664 178.78 -0.8778 0.1774 179.8614 -179.5609 0.1231 -0.0797 -179.7635 179.5762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 39 39 39 1.00e+00 60 F 0.000000 5.684568 0.000000 4.502422 3.627448 0.000000 8.356783 4.846907 7.143383 0.000000 3.098700 4.523914 2.265950 8.479284 0.000000 3.974423 2.375077 2.761656 4.894456 3.615902 0.000000 6.438413 3.206039 5.808229 2.280321 6.692824 3.240203 0.000000 8.463362 6.235875 8.824942 3.155231 9.478507 6.119800 3.134278 0.000000 4.565126 3.332537 3.982210 3.952081 4.918396 1.482609 2.608882 5.124116 0.000000 5.777194 2.564851 4.518260 2.809093 5.675471 2.102717 1.436879 4.429234 1.572805 0.000000 4.022777 4.376754 4.986490 4.625034 5.339181 2.502793 3.113900 4.834874 1.533820 2.719467 0.000000 5.111862 1.216526 3.400847 4.209924 4.424491 1.371431 2.531648 5.634001 2.119569 1.554549 3.262547 0.000000 2.771691 4.394424 4.828519 5.849009 4.515860 2.664493 3.935226 5.699072 2.551899 3.612712 1.552326 3.529481 0.000000 2.742535 3.210402 2.359377 6.275444 2.387194 1.419502 4.491538 7.193226 2.577471 3.493391 3.016441 2.572173 2.503522 0.000000 1.763702 4.138208 3.623582 6.630266 3.038833 2.283829 4.725778 6.984444 2.874043 4.014779 2.565287 3.419357 1.515544 1.348400 0.000000 7.721593 4.311613 6.952648 1.227716 8.006305 4.481914 1.365992 2.421134 3.651956 2.455179 4.109158 3.734512 5.128216 5.789941 6.018133 0.000000 3.344241 3.658604 1.256178 7.352175 1.253652 2.536109 5.708975 8.591969 3.848160 4.574796 4.512283 3.392345 4.002744 1.545933 2.637409 6.973844 0.000000 8.540274 5.322641 8.256933 2.428042 9.074150 5.694348 2.464172 1.467143 4.918379 3.827477 5.032555 4.917698 5.856630 6.887755 6.932374 1.547926 8.145292 0.000000 8.541766 5.035495 8.335106 3.612779 8.924935 5.879739 2.908229 2.564548 5.451942 4.284326 5.560983 4.942974 6.022016 6.947019 7.003055 2.565735 8.126096 1.531128 0.000000 9.260208 4.961179 8.482628 4.032890 9.202598 6.311227 3.562725 3.824342 6.103797 4.727521 6.490500 5.158317 6.910815 7.414894 7.683334 3.212670 8.400743 2.529765 1.404289 0.000000 8.159661 5.410502 8.611617 4.744671 8.844455 6.115692 3.541416 2.984312 5.787064 4.884907 5.588205 5.338756 5.739754 6.961057 6.800677 3.579587 8.201638 2.569042 1.399354 2.410731 0.000000 9.592330 5.269339 8.885534 5.357709 9.391854 6.910746 4.569691 4.985137 6.951063 5.627891 7.306928 5.722710 7.468131 7.858037 8.128903 4.486700 8.730020 3.822455 2.432960 1.393299 2.788597 0.000000 8.532541 5.693368 9.008036 5.915591 9.039053 6.732355 4.554522 4.377045 6.675470 5.761933 6.519037 5.885643 6.398724 7.430132 7.298803 4.759166 8.537198 3.851633 2.431457 2.785336 1.398829 2.413460 0.000000 9.248053 5.628799 9.141417 6.176042 9.311466 7.108454 4.994903 5.212630 7.211847 6.094452 7.321875 6.065654 7.237121 7.865886 7.950002 5.133362 8.796232 4.345156 2.814548 2.419107 2.421630 1.398694 1.394257 0.000000 6.186027 3.161851 6.005695 3.159205 6.572280 3.416175 1.011664 3.174136 3.053475 2.120634 3.256285 2.698235 3.700864 4.470274 4.559415 2.045810 5.727301 2.560052 2.512847 3.266522 2.806471 4.064781 3.705371 4.252095 0.000000 9.215763 7.047067 9.762841 4.026252 10.324670 7.049905 4.051391 1.017739 6.101532 5.397130 5.724356 6.529776 6.473533 8.077059 7.804533 3.320573 9.486074 2.045861 2.777479 4.009282 2.989443 5.053407 4.292432 5.173378 3.954662 0.000000 7.605061 5.941638 8.369777 3.597677 8.827891 5.617027 2.951252 1.017419 4.654170 4.190611 4.131119 5.283145 4.854951 6.558386 6.210141 2.695174 8.014365 2.060148 2.801886 4.169097 2.827531 5.187921 4.188672 5.199922 2.804844 1.630371 0.000000 5.004353 4.048733 3.999200 4.167887 5.234044 2.133563 3.381520 5.717893 1.094489 2.224424 2.175979 2.859851 3.334198 3.071957 3.467903 4.177581 4.096009 5.557126 6.274362 6.890071 6.729440 7.821823 7.682093 8.185636 4.002626 6.722271 5.341666 0.000000 6.642261 3.078510 4.790498 2.372264 6.292581 2.818469 2.051744 4.751370 2.232817 1.091598 3.525214 2.238919 4.589794 4.231268 4.897573 2.515114 5.108701 4.041996 4.691848 4.972245 5.528380 5.980028 6.451848 6.653587 2.940814 5.730136 4.719616 2.398291 0.000000 4.139263 5.303557 5.334982 5.175733 5.707872 3.200885 4.018703 5.429549 2.151118 3.524505 1.093439 4.142293 2.170011 3.524345 2.981436 4.844652 4.905051 5.793303 6.483362 7.456601 6.534089 8.337260 7.524313 8.370047 4.276009 6.309325 4.750830 2.275010 4.132198 0.000000 4.881666 4.719467 5.926888 4.128082 6.290838 3.274468 2.698976 3.817423 2.181413 2.824638 1.095314 3.675199 2.177269 3.956811 3.475527 3.493194 5.474341 4.191132 4.804249 5.876462 4.804619 6.764753 5.858531 6.759651 2.786266 4.674863 3.074000 2.860221 3.618222 1.758823 0.000000 2.722387 5.470589 5.691826 6.611778 5.126617 3.716960 4.791807 6.080390 3.470343 4.599008 2.175616 4.619122 1.091589 3.382620 2.153879 5.881610 4.784770 6.463129 6.661239 7.666889 6.231636 8.214050 6.892385 7.863788 4.516427 6.770867 5.157735 4.113149 5.547707 2.390668 2.599816 0.000000 3.335272 4.030925 5.191222 5.723203 4.792114 2.904151 3.595147 5.298510 2.967553 3.573648 2.176986 3.375309 1.098405 2.894908 2.122233 4.824652 4.343903 5.357837 5.282995 6.146738 4.860729 6.579261 5.395329 6.241249 3.100600 5.994817 4.437573 3.945127 4.644793 3.048180 2.395529 1.755081 0.000000 9.559000 6.015492 8.978197 2.484009 9.958135 6.520404 3.294953 2.069675 5.716962 4.529528 5.958372 5.669427 6.881374 7.784811 7.916641 2.097449 8.978495 1.094191 2.137965 2.685401 3.337906 4.038426 4.502604 4.785738 3.541713 2.373085 2.932022 6.234288 4.508829 6.653671 5.137301 7.501675 6.423371 0.000000 9.753803 5.082781 8.525442 3.634771 9.495942 6.479602 3.716699 4.135712 6.221304 4.732078 6.803444 5.267959 7.397681 7.694294 8.099206 3.124582 8.601523 2.710171 2.158396 1.087578 3.397297 2.150390 3.872896 3.402536 3.705901 4.403920 4.644785 6.875957 4.733207 7.715213 6.237757 8.215636 6.742301 2.518303 0.000000 7.822883 5.857611 8.769815 4.948882 8.883857 6.154148 3.697817 2.638622 5.675075 5.026999 5.201302 5.596008 5.338340 6.914310 6.559399 3.784119 8.268312 2.785522 2.157743 3.399555 1.085704 3.874094 2.150177 3.399624 2.975972 2.586237 2.214284 6.605389 5.745699 6.061399 4.320008 5.667007 4.513060 3.660167 4.301022 0.000000 10.306554 5.606324 9.225050 5.939676 9.818991 7.486198 5.323063 5.935358 7.636690 6.239380 8.139677 6.216552 8.302009 8.438119 8.836378 5.211453 9.164690 4.680053 3.413597 2.150553 3.874624 1.086058 3.399467 2.158621 4.909882 6.013482 6.202128 8.461111 6.479582 9.175014 7.668899 9.104260 7.430021 4.740715 2.471370 4.960093 0.000000 8.483931 6.301293 9.433456 6.816358 9.209400 7.189396 5.298208 5.006283 7.183486 6.452167 6.842286 6.480866 6.517480 7.715359 7.432481 5.623949 8.834185 4.720782 3.410534 3.871324 2.153497 3.400518 1.086021 2.155202 4.372337 4.844553 4.663678 8.228022 7.239801 7.821228 6.196923 6.876546 5.470548 5.433432 4.958883 2.467327 4.301075 0.000000 9.728416 6.195222 9.657785 7.215576 9.679694 7.806836 5.962971 6.272983 8.053860 6.974361 8.161853 6.768780 7.927705 8.449126 8.539812 6.182132 9.274641 5.430917 3.900360 3.403507 3.406816 2.159261 2.156001 1.085814 5.183127 6.192132 6.219196 9.051207 7.556972 9.226306 7.659365 8.534331 6.889694 5.848728 4.298967 4.295949 2.489302 2.486915 0.000000 0.3681420 0.1141685 0.1120275 1 -1544.23838760 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.17D-14 1.00D-09 XBig12= 2.03D+02 5.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.17D-14 1.00D-09 XBig12= 3.47D+01 1.53D+00. 117 vectors produced by pass 2 Test12= 3.17D-14 1.00D-09 XBig12= 4.12D-01 9.40D-02. 117 vectors produced by pass 3 Test12= 3.17D-14 1.00D-09 XBig12= 2.50D-03 7.05D-03. 117 vectors produced by pass 4 Test12= 3.17D-14 1.00D-09 XBig12= 6.21D-06 4.20D-04. 96 vectors produced by pass 5 Test12= 3.17D-14 1.00D-09 XBig12= 7.75D-09 1.02D-05. 27 vectors produced by pass 6 Test12= 3.17D-14 1.00D-09 XBig12= 7.70D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 3.17D-14 1.00D-09 XBig12= 7.91D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-15 Solved reduced A of dimension 711 with 120 vectors. Isotropic polarizability for W= 0.000000 262.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8582.200S Tue Jun 4 19:23:54 2019 -14.37372 -14.36700 -14.32720 -10.29712 -10.29256 -10.25255 -10.24558 -10.23760 -10.23267 -10.23176 -10.21872 -10.20193 -10.20173 -10.19463 -10.19447 -10.19420 -10.19407 -10.19348 -10.19260 -9.46081 -7.22461 -7.21552 -7.21459 -1.04711 -1.04079 -0.99527 -0.97131 -0.93107 -0.90700 -0.89828 -0.86764 -0.85330 -0.79285 -0.78656 -0.76248 -0.74728 -0.70987 -0.68313 -0.67390 -0.61930 -0.60687 -0.59680 -0.59013 -0.57943 -0.54796 -0.52378 -0.51371 -0.50093 -0.49536 -0.47648 -0.47295 -0.46671 -0.46408 -0.44725 -0.44099 -0.43661 -0.43373 -0.42243 -0.42064 -0.41306 -0.40993 -0.40733 -0.39555 -0.38891 -0.37961 -0.37516 -0.36658 -0.36477 -0.36083 -0.35690 -0.35289 -0.34263 -0.33974 -0.33340 -0.30532 -0.28212 -0.28177 -0.27803 -0.25634 -0.25369 -0.24859 -0.24232 -0.22549 -0.21950 -0.21114 -0.20138 -0.01694 -0.01147 -0.01035 0.01163 0.01767 0.04644 0.07037 0.09598 0.10100 0.11221 0.11523 0.12091 0.12241 0.14321 0.14739 0.15612 0.16180 0.16431 0.16593 0.17428 0.18185 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1.26474 1.26892 1.29774 1.31066 1.32884 1.34135 1.35477 1.36693 1.38546 1.39974 1.40086 1.41337 1.41782 1.42175 1.43017 1.43845 1.46909 1.47598 1.49776 1.50502 1.52167 1.53818 1.54810 1.55071 1.57181 1.59588 1.59986 1.61679 1.64811 1.67090 1.68637 1.70981 1.72024 1.72061 1.73064 1.74192 1.76392 1.76841 1.77257 1.78161 1.78228 1.80545 1.81304 1.82308 1.83451 1.85063 1.85323 1.85760 1.86597 1.87465 1.87800 1.88251 1.89381 1.91120 1.92045 1.92608 1.94416 1.94577 1.95195 1.95685 1.96268 1.97112 1.97894 1.98262 1.98951 1.99472 2.00371 2.01110 2.01848 2.04194 2.04553 2.06264 2.07087 2.07664 2.08687 2.10206 2.11165 2.12345 2.13702 2.14736 2.16422 2.17473 2.18938 2.19846 2.21263 2.23484 2.24680 2.25049 2.25927 2.27382 2.27892 2.29129 2.29448 2.30559 2.30805 2.33395 2.34503 2.36856 2.37966 2.38245 2.38707 2.40738 2.41278 2.41540 2.42426 2.43620 2.44427 2.45886 2.46780 2.48830 2.49245 2.50313 2.51050 2.51778 2.52553 2.53715 2.54155 2.55335 2.57234 2.57388 2.59246 2.59480 2.60479 2.62421 2.63766 2.64106 2.65249 2.66177 2.67358 2.68833 2.70047 2.70987 2.71710 2.73250 2.75428 2.76196 2.77032 2.78394 2.80420 2.81478 2.83585 2.84781 2.85446 2.86466 2.87465 2.87925 2.93215 2.93478 2.94252 2.96308 2.97623 2.99094 3.00414 3.04116 3.05953 3.07575 3.09583 3.11459 3.14487 3.19556 3.22289 3.23859 3.25033 3.26348 3.28610 3.30895 3.32760 3.34226 3.35140 3.37102 3.42617 3.45662 3.48118 3.50128 3.51185 3.52238 3.56327 3.88786 3.90234 3.99068 4.05343 4.08979 4.13394 4.15738 4.17443 4.19163 4.20895 4.23766 4.27054 4.32238 4.36579 4.40366 4.43571 4.45668 4.49744 4.51151 4.58601 4.70159 4.71104 4.74475 4.83949 4.97125 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 Cl O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.053521 -0.529428 -0.646118 -0.555617 -0.640349 -0.491901 -0.508595 -0.626397 0.115007 -0.062014 -0.205089 0.549736 -0.205385 0.239277 -0.169486 0.598376 0.477625 -0.082918 0.086449 -0.123169 -0.145687 -0.100137 -0.097643 -0.098192 0.289048 0.269485 0.264456 0.124716 0.154374 0.125535 0.122549 0.130423 0.142280 0.135992 0.105115 0.093014 0.106699 0.106331 0.105159 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O N N N C C C C C C C C C C C C C C C C -0.053521 -0.529428 -0.646118 -0.555617 -0.640349 -0.491901 -0.219547 -0.092456 0.239723 0.092360 0.042995 0.549736 0.067317 0.239277 -0.169486 0.598376 0.477625 0.053073 0.086449 -0.018053 -0.052673 0.006562 0.008688 0.006968 -1.00000 268.399 11.797 271.081 -25.655 -31.181 247.618 317.199 3.375 311.155 -38.847 -56.466 298.073 -7.4172 -0.0016 0.0013 0.0014 3.0798 7.8571 16.0246 22.8463 26.8984 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 13.2667 22.6574 26.5582 38.1554 40.2359 52.3161 60.8176 71.9798 112.5220 122.3591 132.0078 157.1187 192.2366 212.8149 228.4165 233.9412 259.1712 292.6109 314.3545 318.4827 356.4798 363.3360 393.0476 407.7547 416.5788 420.2671 446.8588 481.5889 511.1569 539.0624 566.7527 593.0495 630.9208 633.3025 638.7745 677.8559 687.0348 717.8218 725.9739 758.6630 771.1041 778.8431 788.4938 814.7251 828.5929 833.6062 866.3719 889.8914 918.1366 938.2829 941.7699 964.8884 983.3321 1002.4596 1008.4023 1013.6858 1022.6833 1051.4916 1054.9126 1056.2966 1084.0955 1116.9197 1140.9072 1148.5019 1171.4745 1183.1519 1193.1250 1202.7324 1208.2405 1215.9230 1220.4987 1251.4412 1279.9273 1291.0498 1302.0680 1339.4469 1343.3107 1352.8668 1361.8798 1363.4113 1374.2565 1388.4214 1404.0730 1408.4722 1489.0659 1490.1487 1503.1097 1535.2647 1556.2891 1636.8702 1648.0822 1655.2144 1661.4837 1725.4432 1753.3771 1820.9279 3034.4483 3061.4312 3071.4083 3082.7053 3108.7696 3125.4895 3127.5519 3173.3563 3184.5841 3192.4918 3199.8473 3209.7258 3495.1978 3580.9365 3607.2127 6.1925 6.6236 5.4471 6.1654 7.1894 10.2729 10.0465 6.5071 6.2553 5.5771 5.8116 5.9373 3.5729 9.6170 4.2072 4.0955 5.1174 6.2765 2.4759 1.6393 4.7561 6.1720 7.7310 9.0831 2.9517 4.3011 5.3285 3.4176 4.5215 1.3240 5.9961 3.3379 6.2247 4.9213 4.4397 3.7186 5.8669 1.8777 2.7449 6.0367 2.5295 7.3388 4.5837 2.6241 3.2841 5.1751 1.2496 3.1934 2.3488 2.8301 1.5727 3.6543 1.3557 3.3848 1.2671 6.0290 2.8248 3.4232 2.6100 2.7871 2.2378 1.5675 2.7961 2.2099 1.8018 1.0956 1.8537 2.1720 1.2770 1.8810 1.6659 1.4322 2.0126 1.6331 1.6083 1.4093 1.9953 3.0182 1.9659 2.0441 1.3730 2.0034 3.0274 1.3094 2.1117 1.1040 1.0974 2.1656 1.7796 5.4814 10.1127 5.1955 1.1080 12.8847 9.2462 12.7530 1.0707 1.0666 1.0824 1.0852 1.1023 1.0948 1.0846 1.0878 1.0860 1.0900 1.0938 1.0983 1.0494 1.0932 1.0781 0.0006 0.0020 0.0023 0.0053 0.0069 0.0166 0.0219 0.0199 0.0467 0.0492 0.0597 0.0864 0.0778 0.2566 0.1293 0.1321 0.2025 0.3166 0.1442 0.0980 0.3561 0.4801 0.7037 0.8898 0.3018 0.4476 0.6269 0.4670 0.6961 0.2267 1.1348 0.6917 1.4599 1.1629 1.0673 1.0067 1.6316 0.5700 0.8524 2.0471 0.8862 2.6229 1.6791 1.0262 1.3285 2.1188 0.5526 1.4900 1.1666 1.4680 0.8218 2.0045 0.7723 2.0041 0.7591 3.6501 1.7407 2.2299 1.7113 1.8322 1.5496 1.1522 2.1444 1.7175 1.4569 0.9036 1.5547 1.8512 1.0984 1.6386 1.4621 1.3215 1.9426 1.6038 1.6065 1.4897 2.1214 3.2547 2.1483 2.2387 1.5278 2.2754 3.5164 1.5304 2.7587 1.4444 1.4608 3.0074 2.5395 8.6530 16.1835 8.3866 1.8022 22.6009 16.7481 24.9143 5.8087 5.8898 6.0159 6.0762 6.2765 6.3012 6.2507 6.4541 6.4891 6.5454 6.5984 6.6667 7.5534 8.2594 8.2656 2.1639 5.9529 7.2937 1.7090 12.3274 1.1954 0.3429 1.8934 1.0481 8.3795 7.2165 4.5545 2.3972 7.5128 0.0461 0.2257 2.0994 5.3265 12.2540 89.5979 2.8306 4.4217 32.5240 24.2049 1.2651 54.5684 6.1994 14.8091 5.5951 106.1756 21.0527 53.5668 0.7612 11.7289 9.6702 8.5473 19.2274 51.9624 36.1154 1.4915 50.2957 53.0150 45.4459 35.4516 106.0260 63.5978 0.1890 40.7562 135.6815 60.9674 48.5153 19.8474 0.2513 3.3155 0.4069 0.7945 5.6053 5.2526 9.7917 14.7362 16.4951 10.5413 81.5395 12.6705 14.8314 0.4041 34.9834 8.4683 5.7384 6.4516 19.3199 22.9953 92.3729 39.8635 33.3259 99.5449 2.6619 220.9290 287.6822 35.7165 19.7464 49.1156 266.4524 6.9005 12.5506 4.9667 10.8858 14.5621 461.3481 1.1327 19.6992 9.8035 25.3727 631.8445 546.1041 1003.1800 30.3203 30.8120 61.3704 22.9645 33.7597 32.2798 14.0849 11.7779 0.7898 12.7275 51.3336 25.8066 0.5225 3.3934 78.4974 -0.13 0.05 -0.05 0.03 -0.10 0.11 0.11 -0.05 0.02 -0.05 -0.04 0.06 -0.11 -0.03 0.01 0.02 -0.03 -0.01 0.03 -0.05 0.02 -0.07 -0.18 0.08 0.04 -0.00 -0.05 0.07 -0.05 0.00 -0.02 0.03 -0.08 0.04 -0.07 0.05 -0.08 0.04 -0.06 -0.02 -0.01 -0.02 -0.07 0.02 -0.04 -0.03 -0.05 0.05 -0.01 -0.03 0.00 -0.06 -0.05 0.07 0.02 0.03 0.02 0.01 0.16 0.01 0.10 -0.03 -0.01 0.08 0.23 -0.03 0.17 0.05 -0.05 0.16 0.18 -0.06 0.05 -0.06 0.01 -0.10 -0.18 0.10 0.01 -0.23 0.06 0.09 0.01 -0.09 0.12 -0.06 -0.01 -0.01 0.06 -0.13 -0.03 0.03 -0.08 -0.11 0.07 -0.08 -0.10 0.02 -0.02 -0.15 -0.01 0.10 -0.06 0.20 0.03 0.11 -0.13 0.00 0.07 0.33 -0.04 0.24 0.01 -0.07 0.22 0.24 -0.09 -0.04 -0.08 -0.09 -0.03 -0.04 0.01 -0.17 0.08 -0.08 0.17 -0.06 -0.09 -0.05 0.01 -0.14 -0.03 -0.03 0.03 -0.02 -0.02 0.05 0.01 0.03 -0.06 -0.02 -0.05 0.08 -0.02 -0.04 0.06 0.01 -0.09 0.09 -0.02 -0.04 0.03 0.02 -0.12 0.03 -0.04 -0.03 -0.03 -0.02 -0.07 -0.02 0.07 -0.03 -0.03 -0.09 0.02 -0.09 0.03 0.02 -0.03 0.04 0.06 0.02 0.02 -0.02 -0.02 0.07 0.19 0.12 0.03 0.03 0.04 0.09 0.24 0.18 0.07 0.17 0.14 -0.09 -0.00 0.10 -0.02 0.09 -0.08 0.03 0.03 -0.02 -0.04 -0.03 0.10 -0.04 -0.05 0.06 0.01 -0.08 0.12 0.03 -0.12 0.11 0.04 -0.14 0.04 0.03 -0.15 -0.00 0.02 0.02 -0.05 -0.01 -0.12 -0.10 0.09 0.25 0.15 0.02 -0.03 -0.00 0.11 0.35 0.26 0.08 0.21 0.19 -0.03 -0.01 -0.05 -0.01 0.07 0.09 0.28 -0.00 0.07 0.04 0.02 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.03 -0.10 0.03 0.05 0.02 0.00 0.05 -0.05 0.00 -0.00 -0.06 0.03 0.03 -0.08 -0.01 -0.02 -0.02 0.04 0.05 -0.08 -0.01 -0.02 0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.02 0.02 0.03 0.10 0.00 0.03 -0.00 0.01 0.02 0.00 -0.02 -0.02 -0.07 -0.16 -0.16 0.08 0.11 0.09 -0.07 -0.18 -0.20 0.08 0.09 0.05 0.01 -0.05 -0.09 -0.13 0.03 0.06 0.03 0.02 0.03 0.03 0.00 0.07 -0.03 -0.02 -0.02 -0.05 0.03 0.04 -0.08 -0.01 -0.05 -0.11 -0.01 -0.02 -0.11 -0.02 -0.05 -0.10 0.00 0.01 0.00 0.01 0.03 -0.13 -0.26 -0.25 0.14 0.22 0.19 -0.13 -0.30 -0.32 0.14 0.19 0.14 0.01 -0.07 -0.12 -0.07 -0.06 -0.07 -0.01 0.04 0.07 0.25 0.06 0.06 0.02 -0.01 -0.06 -0.16 -0.00 -0.10 -0.01 -0.03 0.09 -0.04 0.03 0.05 0.09 0.17 -0.05 -0.03 -0.05 0.11 -0.05 -0.01 0.07 0.00 -0.08 0.12 -0.02 0.00 0.07 0.00 -0.11 0.06 -0.00 -0.03 0.02 -0.02 -0.07 0.01 0.01 0.03 -0.03 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