Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 472.3252999999998 -1 1 AuxInfo=1/0/N:2;5;6;7;10;11;13;14;15;16;20;23;24;27;28;1;3;8;12;22;26;9;17;18;19;21;25;30;31;32;4;29;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0N0S0C0C0C0N0O0C0C0N0C0C0C0C0O0O0O0C0O0N0C0C0O0N0C0C0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9393,4.6248,1.0573;4.1511,3.7451,.4269;3.5042,2.6847,.9537;3.704,3.6938,-1.2717;2.6649,2.2701,-1.2217;2.7147,1.899,.1468;2.0145,.8023,.6874;1.8118,-.2095,-.0948;1.2321,-1.3085,.1881;.2409,-1.559,-.8042;-.6021,-2.6802,-.356;-.1093,-3.9627,-.1679;-.8699,-5.0125,.2673;-2.23,-4.7361,.5261;-2.7625,-3.433,.3378;-1.9612,-2.3596,-.1116;-3.9722,-3.2123,.5698;-3.0137,-5.7486,.9553;1.1442,-4.2582,-.3943;1.548,.8065,2.0195;1.0443,-.222,2.5366;1.6008,1.9377,2.773;1.1789,2.1232,4.1152;-.1199,2.7775,4.2368;-1.2766,2.4299,3.9085;.3895,3.8732,4.7905;1.7373,3.4193,4.7616;2.4138,3.2039,6.1292;-.3301,5.3517,5.2593;.7692,6.3542,5.8528;-1.4706,5.0773,6.3496;-1.0493,6.0851,3.8933;5.888,4.373,1.295;4.5851,5.5403,1.295;2.0738,1.6987,-1.9374;-.3886,-.6699,-.8413;.7748,-1.8864,-1.6963;-.4241,-5.9985,.3984;-2.3625,-1.3569,-.2591;-3.0233,-5.761,1.9152;1.6035,-4.3665,.4417;1.9967,2.7266,2.282;1.3633,1.1016,4.4476;2.4874,4.0644,4.304;2.5096,2.1356,6.3229;3.4029,3.6619,6.1215;1.8074,3.6619,6.9107; g16 Output=mol.log NProcShared=64 Mem=10000Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 20 20 22 22 23 23 23 24 24 26 26 27 27 28 28 28 29 29 29 2 33 34 3 4 6 5 6 35 7 8 20 9 10 11 36 37 12 16 13 19 14 38 15 18 16 17 39 40 41 21 22 23 42 24 27 43 25 26 27 29 28 44 45 46 47 30 31 32 1.3389 1.01 1.01 1.3491 1.7572 1.3754 1.7633 1.4188 1.09 1.409 1.2948 1.4114 1.2743 1.4247 1.4727 1.09 1.09 1.3867 1.4177 1.3674 1.3077 1.4118 1.09 1.4203 1.3504 1.4129 1.2514 1.09 0.96 0.96 1.2565 1.3603 1.4191 1.01 1.4594 1.5523 1.09 1.2516 1.3291 1.4224 1.7098 1.5409 1.09 1.09 1.09 1.09 1.6018 1.6015 1.7091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 33 1 1 3 2 2 4 4 6 3 3 5 6 6 8 7 8 9 9 9 11 11 36 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 14 12 7 7 21 20 20 23 22 22 22 24 24 27 23 23 25 24 24 27 23 23 23 26 26 28 27 27 27 45 45 46 26 26 26 30 30 31 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 20 20 20 22 22 22 23 23 23 23 23 23 24 24 24 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 33 34 34 3 4 4 6 5 6 35 35 5 7 7 8 20 20 9 10 11 36 37 36 37 37 12 16 16 13 19 19 14 38 38 15 18 18 16 17 17 15 39 39 40 41 21 22 22 23 42 42 24 27 43 27 43 43 25 26 26 27 29 29 26 28 44 28 44 44 45 46 47 46 47 47 30 31 32 31 32 32 120.0003 119.9997 120.0 127.9431 128.6126 103.4437 119.6817 98.3997 102.5848 136.4012 121.014 115.8821 120.3214 123.7965 117.0157 121.6049 121.3787 127.6652 108.2706 108.6721 106.3841 106.3846 107.5052 107.5052 120.0004 122.8203 115.408 121.768 123.7474 121.747 114.5051 116.3521 120.35 123.2979 121.0968 118.0745 120.8284 121.7788 119.9774 118.2437 115.2562 122.5265 122.2173 109.4709 109.4715 121.2282 120.8269 117.9254 128.3961 113.2945 118.3093 113.7011 113.3309 96.6396 84.8994 123.0483 126.4939 132.5401 93.6226 133.8227 95.2605 131.7384 132.8613 86.2174 114.2532 124.5352 116.2638 118.1451 98.8148 109.4714 109.4707 109.471 109.4716 109.4714 109.4713 110.7294 109.7687 109.2099 110.1072 108.4427 108.5358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 33 33 34 34 1 4 1 3 2 2 2 2 4 4 35 35 3 3 5 5 6 20 6 6 8 8 7 8 8 8 9 9 36 36 37 37 10 10 16 16 10 10 12 12 11 11 19 19 11 13 12 12 38 38 13 13 18 18 13 15 14 14 17 17 7 7 21 21 20 20 20 42 42 42 22 22 27 27 43 43 22 22 22 24 24 24 43 43 43 23 23 25 25 24 24 24 29 29 29 24 24 24 27 27 27 23 23 23 26 26 26 44 44 44 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 2 2 2 2 3 3 4 4 6 6 5 5 6 6 6 6 7 7 7 7 8 8 20 20 20 20 9 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 19 19 14 14 14 14 15 15 15 15 18 18 16 16 16 16 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 28 28 3 4 3 4 6 6 5 5 5 7 6 35 3 7 3 7 8 20 8 20 9 9 21 22 21 22 10 11 36 37 12 16 12 16 12 16 13 19 13 19 15 39 15 39 14 38 14 38 41 41 15 18 15 18 16 17 16 17 40 40 11 39 11 39 23 42 23 42 24 27 43 24 27 43 25 26 25 26 25 26 26 28 44 26 28 44 26 28 44 27 29 27 29 23 28 44 23 28 44 30 31 32 30 31 32 45 46 47 45 46 47 45 46 47 77.7462 -102.5673 -102.2529 77.4336 178.9283 -0.8198 -179.4294 0.3164 1.0867 -178.883 0.1929 -179.808 -0.6846 179.284 179.3161 -0.7153 -149.3086 30.9998 30.7242 -148.9675 178.4082 -1.8994 -172.772 8.8656 7.5498 -170.8127 129.2372 -169.3875 -53.9008 75.1255 -63.7071 115.6005 -178.4654 0.8422 51.0517 -129.6407 178.9486 -0.7826 -0.3157 179.953 -179.0737 0.9264 0.2418 -179.7581 0.1494 -179.85 179.8982 -0.1012 105.7129 -74.0416 0.0641 179.8897 -179.9365 -0.1109 -0.1191 179.7864 -179.9399 -0.0344 92.3092 -87.8647 -0.0337 179.9662 -179.9408 0.0591 179.8741 -0.1249 1.4589 -178.5401 -100.8279 164.3766 29.7667 79.1711 -15.6244 -150.2344 65.3478 -113.3664 178.6174 -0.0968 -50.5175 130.7683 113.7313 -129.0998 -8.1637 0.0905 117.2593 -121.8045 -127.8631 -10.6942 110.2419 0.1057 176.1317 -178.5812 -2.5552 -0.0994 -115.3407 127.4157 -176.0538 68.7048 -48.5387 -178.6627 59.5605 -59.3179 -4.065 -125.8418 115.2798 8.6946 128.6949 -111.3055 106.8366 -133.1631 -13.1635 -125.6594 -5.6592 114.3404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 77 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00156 0.00233 0.00251 0.00363 0.00444 0.00549 0.00726 0.01118 0.01269 0.01528 0.01608 0.01637 0.01699 0.01841 0.01892 0.01907 0.01967 0.01978 0.02027 0.02051 0.02127 0.02165 0.02240 0.02304 0.02413 0.02545 0.02762 0.03022 0.03680 0.03908 0.03986 0.04134 0.04584 0.05018 0.05396 0.05618 0.05681 0.06340 0.07096 0.07162 0.07734 0.07877 0.08374 0.10119 0.11166 0.12042 0.13480 0.14183 0.14487 0.14867 0.15510 0.15781 0.15874 0.15993 0.16023 0.16047 0.16077 0.16261 0.16772 0.17560 0.20672 0.21126 0.22130 0.22729 0.23507 0.23657 0.23941 0.24243 0.24311 0.24824 0.24906 0.24982 0.25121 0.25135 0.25286 0.25716 0.25951 0.26781 0.27604 0.27703 0.28056 0.28882 0.29637 0.29929 0.30538 0.32172 0.34421 0.34748 0.34793 0.34808 0.34814 0.34823 0.34828 0.34851 0.34882 0.34891 0.34993 0.35746 0.38583 0.39317 0.39682 0.40068 0.40186 0.41316 0.41462 0.42121 0.42794 0.43488 0.44775 0.45828 0.46031 0.46756 0.47650 0.48134 0.49954 0.50073 0.50546 0.51098 0.51410 0.52401 0.53432 0.53811 0.54055 0.54930 0.56923 0.60133 0.67341 0.69433 0.71341 0.79403 0.81057 0.81796 0.82695 2.00516 -6.89791846e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.57715 1.91207 1.90886 2.46811 3.35878 2.62126 3.28580 2.58461 2.03928 2.77391 2.43629 2.87531 2.64574 2.72171 2.84108 2.06604 2.06378 2.57080 2.60670 2.59351 2.61783 2.57811 2.04269 2.75587 2.55255 2.70384 2.38089 2.04824 1.86410 1.89497 2.34425 2.54238 2.72233 1.91250 2.92885 2.95727 2.06152 2.29380 2.59959 2.82194 3.31642 2.86532 2.07032 2.06832 2.06853 2.06360 2.79469 2.79099 2.79767 2.00207 2.06067 1.99523 2.17176 2.11199 1.99770 1.93045 1.54722 1.91615 2.12184 2.24517 2.03322 2.06573 2.18416 2.07480 2.07171 2.13478 1.93756 1.93368 1.87973 1.91975 1.90226 1.91245 1.93850 1.91094 2.05231 2.14915 2.08171 2.14814 2.09150 2.03930 2.07888 2.02343 2.18087 2.12369 2.15233 2.00716 2.00852 2.05431 2.22033 2.12520 2.07650 2.08148 1.77836 1.84843 2.11448 2.02002 2.14867 2.15000 2.06008 2.07017 2.02994 2.07835 1.89085 1.49933 1.97616 1.96760 2.35463 1.59298 2.33501 1.66400 2.28052 2.25821 1.50874 2.05983 1.94181 2.02483 1.94121 1.94803 1.93411 1.91770 1.92407 1.89566 1.89401 1.89757 1.77559 1.80417 1.83019 2.01715 1.99758 1.99924 0.31220 -2.89620 2.74493 -0.46346 3.08512 0.00643 -3.08322 -0.00215 -0.00903 3.12005 -0.00286 3.13136 0.00734 -3.12079 -3.12622 0.02884 -2.75607 0.32076 0.37183 -2.83453 -3.03256 0.17625 -2.06216 1.07267 1.01233 -2.13602 -2.68451 2.44975 -1.75012 0.34505 -1.07710 2.05759 3.11813 -0.03037 1.00465 -2.14385 -3.12856 -0.08902 0.01965 3.05920 3.12473 -0.01713 -0.02388 3.11745 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2.55255 2.70384 2.38089 2.04824 1.86410 1.89497 2.34425 2.54238 2.72233 1.91250 2.92885 2.95727 2.06152 2.29380 2.59959 2.82194 3.31642 2.86532 2.07032 2.06832 2.06853 2.06360 2.79469 2.79099 2.79767 2.00207 2.06066 1.99523 2.17176 2.11199 1.99770 1.93045 1.54722 1.91615 2.12184 2.24516 2.03322 2.06573 2.18416 2.07480 2.07170 2.13478 1.93756 1.93368 1.87973 1.91975 1.90226 1.91245 1.93850 1.91094 2.05231 2.14915 2.08171 2.14814 2.09150 2.03930 2.07888 2.02343 2.18087 2.12369 2.15233 2.00716 2.00852 2.05431 2.22033 2.12520 2.07650 2.08148 1.77836 1.84843 2.11448 2.02002 2.14867 2.15000 2.06008 2.07017 2.02994 2.07835 1.89085 1.49933 1.97616 1.96760 2.35463 1.59298 2.33501 1.66400 2.28052 2.25822 1.50874 2.05982 1.94181 2.02483 1.94121 1.94803 1.93411 1.91770 1.92407 1.89566 1.89401 1.89757 1.77559 1.80417 1.83019 2.01715 1.99758 1.99923 0.31220 -2.89619 2.74493 -0.46347 3.08512 0.00643 -3.08322 -0.00215 -0.00903 3.12005 -0.00286 3.13136 0.00734 -3.12079 -3.12622 0.02884 -2.75607 0.32076 0.37183 -2.83452 -3.03256 0.17625 -2.06217 1.07267 1.01232 -2.13603 -2.68451 2.44975 -1.75012 0.34506 -1.07710 2.05759 3.11813 -0.03037 1.00465 -2.14385 -3.12856 -0.08902 0.01965 3.05920 3.12473 -0.01713 -0.02388 3.11745 -0.00899 3.13226 -3.05137 0.08988 1.50004 -1.73737 0.00237 -3.13638 -3.13885 0.00559 -0.00633 -3.14032 3.13264 -0.00135 3.13945 0.00053 0.01711 -3.12423 -3.13294 0.00892 -3.11787 -0.05987 0.01682 3.07481 -2.51710 2.01044 -0.26822 0.70854 -1.04710 2.95743 0.86950 -2.23806 2.97337 -0.13419 -1.33740 1.83823 2.18225 -2.04682 0.23782 0.12377 2.17788 -1.82067 -1.85710 0.19702 2.48165 0.14092 2.88102 -2.96729 -0.22719 -0.13979 -2.22659 1.80524 -2.88776 1.30863 -0.94273 3.05119 0.95385 -1.14620 -0.61797 -2.71531 1.46783 -0.82615 1.26887 -2.92326 0.92719 3.02222 -1.16992 -3.10795 -1.01293 1.07812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000051 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.486134e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 20 20 22 22 23 23 23 24 24 26 26 27 27 28 28 28 29 29 29 2 33 34 3 4 6 5 6 35 7 8 20 9 10 11 36 37 12 16 13 19 14 38 15 18 16 17 39 40 41 21 22 23 42 24 27 43 25 26 27 29 28 44 45 46 47 30 31 32 1.3638 1.0118 1.0101 1.3061 1.7774 1.3871 1.7388 1.3677 1.0791 1.4679 1.2892 1.5216 1.4001 1.4403 1.5034 1.0933 1.0921 1.3604 1.3794 1.3724 1.3853 1.3643 1.0809 1.4583 1.3508 1.4308 1.2599 1.0839 0.9864 1.0028 1.2405 1.3454 1.4406 1.0121 1.5499 1.5649 1.0909 1.2138 1.3756 1.4933 1.755 1.5163 1.0956 1.0945 1.0946 1.092 1.4789 1.4769 1.4805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 33 1 1 3 2 2 4 4 6 3 3 5 6 6 8 7 8 9 9 9 11 11 36 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 14 12 7 7 21 20 20 23 22 22 22 24 24 27 23 23 25 24 24 27 23 23 23 26 26 28 27 27 27 45 45 46 26 26 26 30 30 31 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 20 20 20 22 22 22 23 23 23 23 23 23 24 24 24 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 33 34 34 3 4 4 6 5 6 35 35 5 7 7 8 20 20 9 10 11 36 37 36 37 37 12 16 16 13 19 19 14 38 38 15 18 18 16 17 17 15 39 39 40 41 21 22 22 23 42 42 24 27 43 27 43 43 25 26 26 27 29 29 26 28 44 28 44 44 45 46 47 46 47 47 30 31 32 31 32 32 114.7102 118.0674 114.3185 124.4326 121.0082 114.4599 110.6068 88.6491 109.7873 121.5726 128.6385 116.4948 118.3578 125.143 118.8771 118.7 122.3137 111.0141 110.7918 107.7006 109.9936 108.9913 109.5753 111.0677 109.4889 117.5885 123.1374 119.2729 123.0794 119.8343 116.8432 119.1113 115.934 124.9547 121.6787 123.3193 115.0018 115.0797 117.7031 127.2155 121.7653 118.9749 119.2598 101.8926 105.9072 121.1506 115.7386 123.1096 123.186 118.0337 118.6117 116.3068 119.0804 108.3375 85.9052 113.2256 112.7352 134.9103 91.2708 133.7863 95.34 130.6642 129.3862 86.4445 118.0193 111.2573 116.0143 111.2231 111.6141 110.8161 109.8763 110.2411 108.6134 108.5188 108.7227 101.7338 103.3711 104.8623 115.5742 114.453 114.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 33 33 34 34 1 4 1 3 2 2 2 2 4 4 35 35 3 3 5 5 6 20 6 6 8 8 7 8 8 8 9 9 36 36 37 37 10 10 16 16 10 10 12 12 11 11 19 19 11 13 12 12 38 38 13 13 18 18 13 15 14 14 17 17 7 7 21 21 20 20 20 42 42 42 22 22 27 27 43 43 22 22 22 24 24 24 43 43 43 23 23 25 25 24 24 24 29 29 29 24 24 24 27 27 27 23 23 23 26 26 26 44 44 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 2 2 2 2 3 3 4 4 6 6 5 5 6 6 6 6 7 7 7 7 8 8 20 20 20 20 9 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 19 19 14 14 14 14 15 15 15 15 18 18 16 16 16 16 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 28 3 4 3 4 6 6 5 5 5 7 6 35 3 7 3 7 8 20 8 20 9 9 21 22 21 22 10 11 36 37 12 16 12 16 12 16 13 19 13 19 15 39 15 39 14 38 14 38 41 41 15 18 15 18 16 17 16 17 40 40 11 39 11 39 23 42 23 42 24 27 43 24 27 43 25 26 25 26 25 26 26 28 44 26 28 44 26 28 44 27 29 27 29 23 28 44 23 28 44 30 31 32 30 31 32 45 46 47 45 46 47 45 46 17.8877 -165.9399 157.273 -26.5545 176.7646 0.3682 -176.6552 -0.1229 -0.5174 178.7656 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.3252999999998 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-0.000000637 0.000000440 0.000000079 -0.000000080 0.000000116 0.000000328 -0.000000921 0.000000457 -0.000000954 -0.000000362 0.000000855 -0.000000556 -0.000001611 0.000000763 -0.000000250 -0.000001510 0.000001429 -0.000000566 -0.000001626 0.000001342 -0.000000288 -0.000000969 0.000000609 0.000000254 -0.000000794 0.000001502 0.000000536 -0.000000992 0.000002171 0.000001097 -0.000000689 0.000002502 0.000001393 0.000001018 0.000001083 0.000000625 0.000001617 -0.000001093 0.000000548 0.000001277 -0.000000778 -0.000000924 -0.000000029 -0.000001588 0.000000130 0.000001663 -0.000002010 -0.000001329 0.000000606 -0.000002998 -0.000000276 -0.000000032 -0.000000741 0.000000283 0.000000018 0.000000658 -0.000000500 -0.000000580 0.000000049 0.000000092 -0.000000978 0.000001331 -0.000001008 -0.000001527 0.000000416 -0.000000730 -0.000001517 0.000000796 -0.000000795 -0.000001865 0.000001147 472.3252999999998 AuxInfo=1/0/N:2;5;6;7;10;11;13;14;15;16;20;23;24;27;28;1;3;8;12;22;26;9;17;18;19;21;25;30;31;32;4;29;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0N0S0C0C0C0N0O0C0C0N0C0C0C0C0O0O0O0C0O0N0C0C0O0N0C0C0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5143,3.8535,1.081;4.5194,3.3084,.324;3.6005,2.5013,.7824;4.3281,3.7446,-1.3884;2.906,2.7455,-1.4415;2.6928,2.1781,-.2154;1.5992,1.2543,.1094;1.0214,.6124,-.8478;-.0815,-.1086,-.3747;-.3483,-1.246,-1.217;-.7296,-2.3953,-.3259;.1954,-2.8304,.5717;-.0275,-3.8792,1.4283;-1.2325,-4.5181,1.3959;-2.2875,-4.1167,.4726;-1.9628,-3.0113,-.3758;-3.3715,-4.7579,.5074;-1.5446,-5.5548,2.2036;1.4697,-2.2871,.5663;1.2464,1.0251,1.5716;1.3456,-.0989,2.0871;.8356,2.1114,2.2507;.489,2.0829,3.6487;-.6804,3.0015,4.0853;-1.8106,3.1975,3.6881;.0855,3.5522,5.0866;1.3586,2.8956,4.6647;2.0996,2.1277,5.7419;-.1551,5.0034,6.0437;.9659,4.9192,7.0046;-1.5026,4.8142,6.618;-.05,6.1185,5.0757;5.6796,3.3855,1.9627;6.3528,4.1642,.6113;2.322,2.6414,-2.3429;-1.1733,-1.0213,-1.8983;.5487,-1.4782,-1.7951;.7907,-4.1333,2.0875;-2.7041,-2.6461,-1.0772;-2.466,-5.7635,1.9196;1.4195,-1.4628,1.1352;.8391,3.0021,1.7703;.3534,1.0425,3.9476;2.017,3.6024,4.1476;1.4389,1.4021,6.2265;2.9452,1.5903,5.301;2.4784,2.8139,6.5023; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.3252999999998 AuxInfo=1/0/N:2;5;6;7;10;11;13;14;15;16;20;23;24;27;28;1;3;8;12;22;26;9;17;18;19;21;25;30;31;32;4;29;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nN0C0N0S0C0C0C0N0O0C0C0N0C0C0C0C0O0O0O0C0O0N0C0C0O0N0C0C0S0O0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5143,3.8535,1.081;4.5194,3.3084,.324;3.6005,2.5013,.7824;4.3281,3.7446,-1.3884;2.906,2.7455,-1.4415;2.6928,2.1781,-.2154;1.5992,1.2543,.1094;1.0214,.6124,-.8478;-.0815,-.1086,-.3747;-.3483,-1.246,-1.217;-.7296,-2.3953,-.3259;.1954,-2.8304,.5717;-.0275,-3.8792,1.4283;-1.2325,-4.5181,1.3959;-2.2875,-4.1167,.4726;-1.9628,-3.0113,-.3758;-3.3715,-4.7579,.5074;-1.5446,-5.5548,2.2036;1.4697,-2.2871,.5663;1.2464,1.0251,1.5716;1.3456,-.0989,2.0871;.8356,2.1114,2.2507;.489,2.0829,3.6487;-.6804,3.0015,4.0853;-1.8106,3.1974,3.6881;.0855,3.5522,5.0866;1.3586,2.8956,4.6647;2.0996,2.1277,5.7419;-.1551,5.0034,6.0437;.9659,4.9192,7.0046;-1.5026,4.8142,6.618;-.05,6.1185,5.0757;5.6796,3.3855,1.9627;6.3528,4.1642,.6113;2.322,2.6414,-2.3429;-1.1733,-1.0213,-1.8983;.5487,-1.4782,-1.7951;.7907,-4.1333,2.0875;-2.7041,-2.6461,-1.0772;-2.466,-5.7635,1.9196;1.4195,-1.4628,1.1352;.8391,3.0021,1.7703;.3534,1.0425,3.9476;2.017,3.6024,4.1476;1.4389,1.4021,6.2265;2.9452,1.5903,5.301;2.4784,2.8139,6.5023; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 20 20 22 22 23 23 23 24 24 26 26 27 27 28 28 28 29 29 29 2 33 34 3 4 6 5 6 35 7 8 20 9 10 11 36 37 12 16 13 19 14 38 15 18 16 17 39 40 41 21 22 23 42 24 27 43 25 26 27 29 28 44 45 46 47 30 31 32 1.3638 1.0118 1.0101 1.3061 1.7774 1.3871 1.7388 1.3677 1.0791 1.4679 1.2892 1.5216 1.4001 1.4403 1.5034 1.0933 1.0921 1.3604 1.3794 1.3724 1.3853 1.3643 1.0809 1.4583 1.3508 1.4308 1.2599 1.0839 0.9864 1.0028 1.2405 1.3454 1.4406 1.0121 1.5499 1.5649 1.0909 1.2138 1.3756 1.4933 1.755 1.5163 1.0956 1.0945 1.0946 1.092 1.4789 1.4769 1.4805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 33 1 1 3 2 2 4 4 6 3 3 5 6 6 8 7 8 9 9 9 11 11 36 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 14 12 7 7 21 20 20 23 22 22 22 24 24 27 23 23 25 24 24 27 23 23 23 26 26 28 27 27 27 45 45 46 26 26 26 30 30 31 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 20 20 20 22 22 22 23 23 23 23 23 23 24 24 24 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 33 34 34 3 4 4 6 5 6 35 35 5 7 7 8 20 20 9 10 11 36 37 36 37 37 12 16 16 13 19 19 14 38 38 15 18 18 16 17 17 15 39 39 40 41 21 22 22 23 42 42 24 27 43 27 43 43 25 26 26 27 29 29 26 28 44 28 44 44 45 46 47 46 47 47 30 31 32 31 32 32 114.7102 118.0674 114.3185 124.4326 121.0082 114.4599 110.6068 88.6491 109.7873 121.5726 128.6385 116.4948 118.3578 125.143 118.8771 118.7 122.3137 111.0141 110.7918 107.7006 109.9936 108.9913 109.5753 111.0677 109.4889 117.5885 123.1374 119.2729 123.0794 119.8343 116.8432 119.1113 115.934 124.9547 121.6787 123.3193 115.0018 115.0797 117.7031 127.2155 121.7653 118.9749 119.2598 101.8926 105.9072 121.1506 115.7386 123.1096 123.186 118.0337 118.6117 116.3068 119.0804 108.3375 85.9052 113.2256 112.7352 134.9103 91.2708 133.7863 95.34 130.6642 129.3862 86.4445 118.0193 111.2573 116.0143 111.2231 111.6141 110.8161 109.8763 110.2411 108.6134 108.5188 108.7227 101.7338 103.3711 104.8623 115.5742 114.453 114.5478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 33 33 34 34 1 4 1 3 2 2 2 2 4 4 35 35 3 3 5 5 6 20 6 6 8 8 7 8 8 8 9 9 36 36 37 37 10 10 16 16 10 10 12 12 11 11 19 19 11 13 12 12 38 38 13 13 18 18 13 15 14 14 17 17 7 7 21 21 20 20 20 42 42 42 22 22 27 27 43 43 22 22 22 24 24 24 43 43 43 23 23 25 25 24 24 24 29 29 29 24 24 24 27 27 27 23 23 23 26 26 26 44 44 44 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 2 2 2 2 3 3 4 4 6 6 5 5 6 6 6 6 7 7 7 7 8 8 20 20 20 20 9 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 19 19 14 14 14 14 15 15 15 15 18 18 16 16 16 16 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 28 28 3 4 3 4 6 6 5 5 5 7 6 35 3 7 3 7 8 20 8 20 9 9 21 22 21 22 10 11 36 37 12 16 12 16 12 16 13 19 13 19 15 39 15 39 14 38 14 38 41 41 15 18 15 18 16 17 16 17 40 40 11 39 11 39 23 42 23 42 24 27 43 24 27 43 25 26 25 26 25 26 26 28 44 26 28 44 26 28 44 27 29 27 29 23 28 44 23 28 44 30 31 32 30 31 32 45 46 47 45 46 47 45 46 47 17.8877 -165.9399 157.273 -26.5545 176.7646 0.3682 -176.6552 -0.1229 -0.5174 178.7656 -0.1641 179.414 0.4204 -178.808 -179.1194 1.6522 -157.9111 18.3784 21.3041 -162.4064 -173.753 10.0982 -118.1532 61.4595 58.0021 -122.3852 -153.811 140.3603 -100.2747 19.7701 -61.7133 117.8912 178.6557 -1.7398 57.5621 -122.8334 -179.2535 -5.1006 1.1261 175.2791 179.0337 -0.9813 -1.3682 178.6169 -0.5148 179.4655 -174.8307 5.1496 85.9463 -99.5436 0.1357 -179.7012 -179.8427 0.3204 -0.3626 -179.927 179.487 -0.0774 179.8772 0.0303 0.9801 -179.0049 -179.5041 0.5109 -178.6406 -3.4305 0.9637 176.1738 -144.2189 115.19 -15.3673 40.5972 -59.9939 169.4487 49.8185 -128.2314 170.3614 -7.6885 -76.6274 105.3227 125.034 -117.2738 13.6261 7.0914 124.7836 -104.3165 -106.4037 11.2885 142.1884 8.0741 165.0697 -170.0128 -13.0172 -8.0096 -127.5747 103.4322 -165.4559 74.979 -54.0141 174.8202 54.6514 -65.6725 -35.408 -155.5767 84.0994 -47.335 72.7012 -167.4907 53.1243 173.1605 -67.0314 -178.0727 -58.0365 61.7716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00128 0.00150 0.00235 0.00250 0.00325 0.00362 0.00493 0.00512 0.00573 0.00597 0.01008 0.01104 0.01142 0.01313 0.01397 0.01430 0.01475 0.01539 0.01793 0.02028 0.02071 0.02127 0.02257 0.02333 0.02559 0.02801 0.03292 0.03297 0.03419 0.03562 0.03652 0.03944 0.04314 0.04458 0.04494 0.04557 0.04727 0.05051 0.05793 0.05858 0.06056 0.06487 0.07809 0.08075 0.09132 0.09169 0.09954 0.10650 0.10819 0.11467 0.12075 0.12585 0.12811 0.12905 0.13362 0.13753 0.14502 0.14923 0.15062 0.15294 0.16522 0.16935 0.17237 0.17491 0.17608 0.18094 0.18743 0.18832 0.19116 0.19429 0.19632 0.19930 0.19978 0.20311 0.20740 0.21252 0.22067 0.22702 0.23597 0.24225 0.24535 0.24628 0.24718 0.24942 0.25270 0.25629 0.27953 0.28499 0.28818 0.30303 0.30512 0.31635 0.32291 0.33530 0.33593 0.33889 0.34009 0.34224 0.34629 0.34930 0.35004 0.35093 0.35412 0.35896 0.36720 0.36870 0.37527 0.38125 0.38781 0.41025 0.42159 0.43227 0.43420 0.44580 0.45205 0.45551 0.46771 0.47157 0.47580 0.48718 0.49144 0.49180 0.50174 0.53939 0.54440 0.54746 0.56352 0.57829 0.58521 0.64426 0.69469 0.71772 0.76356 0.84470 1.48801 Angle between quadratic step and forces= 75.93 degrees. 1 2 0.00002424 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 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8.569486 6.942073 9.321877 9.227286 5.842085 4.772578 2.549743 3.081780 0.000000 5.434180 5.495441 4.655866 7.162451 6.840816 5.553371 5.373740 6.516502 6.652871 7.834298 7.813559 7.033460 7.331451 8.367554 9.124972 8.802821 10.157753 8.989196 6.295106 4.136867 3.967550 3.745142 3.000935 4.076113 5.272740 3.474588 2.150774 1.094617 4.670360 4.230943 5.648979 5.433851 4.673710 6.342702 7.740960 8.695552 8.094105 6.908602 9.515441 9.736169 5.385482 4.346718 2.974739 2.498031 1.777902 0.000000 6.299819 6.525393 5.837289 8.157810 7.955541 6.751106 6.638816 7.809767 7.898503 9.168419 9.167935 8.499434 8.764785 9.674897 10.349089 10.048122 11.291234 10.232218 7.891294 5.387850 5.409377 4.611713 3.554543 3.981836 5.144104 2.876659 2.153428 1.092012 3.455322 2.640456 4.456790 4.398717 5.584095 7.179008 8.848245 9.930407 9.539023 8.402505 10.682607 10.909546 6.943840 5.011331 3.765570 2.525678 1.774733 1.777091 0.000000 0.1255556 0.0682098 0.0492097 1 -2382.56343657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.46D+02 9.01D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 9.11D+01 1.86D+00. 144 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 9.78D-01 7.69D-02. 141 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 5.61D-03 5.65D-03. 141 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 1.22D-05 2.14D-04. 134 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 1.71D-08 8.10D-06. 49 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 2.02D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 2.24D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 900 with 144 vectors. Isotropic polarizability for W= 0.000000 352.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.70714 1.71155 1.72383 1.74039 1.74169 1.75325 1.75466 1.77333 1.78293 1.78418 1.78974 1.79165 1.79543 1.80840 1.81866 1.82329 1.82891 1.83527 1.83954 1.84321 1.85047 1.85374 1.86244 1.86496 1.87144 1.87637 1.87883 1.88636 1.89004 1.89760 1.91436 1.91743 1.92230 1.92937 1.93035 1.93632 1.94905 1.95629 1.97027 1.97637 1.97903 1.99006 1.99718 2.00256 2.00792 2.01091 2.01398 2.03708 2.04418 2.05906 2.06755 2.07618 2.09531 2.09919 2.10607 2.11130 2.11987 2.12321 2.12908 2.13513 2.14374 2.14978 2.16327 2.16756 2.18396 2.18737 2.20667 2.21135 2.22012 2.22679 2.24823 2.24933 2.25465 2.25873 2.26926 2.28232 2.29946 2.30665 2.31100 2.32810 2.33031 2.33244 2.33610 2.34713 2.36431 2.36639 2.38952 2.39387 2.40637 2.42204 2.43188 2.44238 2.45079 2.45151 2.45571 2.47207 2.47850 2.48639 2.49953 2.50322 2.52396 2.52982 2.54786 2.55105 2.55673 2.55885 2.56414 2.58041 2.58910 2.61048 2.62215 2.62567 2.63355 2.64481 2.65762 2.66833 2.67644 2.68413 2.68857 2.69520 2.70638 2.71267 2.71435 2.72978 2.74133 2.74366 2.75295 2.75750 2.77032 2.77754 2.79788 2.80856 2.82703 2.83707 2.83918 2.85248 2.85544 2.86568 2.86803 2.88596 2.89068 2.89691 2.90649 2.91709 2.94036 2.96823 2.97796 2.98921 2.99749 3.02620 3.05794 3.06611 3.07604 3.09953 3.11144 3.11261 3.15524 3.16209 3.20583 3.22028 3.27778 3.31012 3.34269 3.35514 3.41038 3.42920 3.43735 3.45021 3.45838 3.48095 3.48270 3.49807 3.51349 3.54329 3.69489 3.78700 3.84357 3.87903 3.89013 3.92789 3.94590 3.98301 4.02859 4.04165 4.05977 4.08147 4.08848 4.10169 4.12008 4.18083 4.18333 4.23082 4.23177 4.24119 4.28611 4.32528 4.38286 4.39611 4.46426 4.47876 4.51404 4.53222 4.63078 4.65997 4.68484 4.89956 4.94373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C N S C C C N O C C N C C C C O O O C O N C C O N C C S O O O H H H H H H H H H H H H H H H -0.625488 0.289201 -0.521889 0.248832 -0.326749 0.293731 0.161663 -0.210177 -0.414247 0.038566 0.359096 -0.267749 0.107332 0.222127 0.421097 -0.244703 -0.655966 -0.581402 -0.479941 0.625118 -0.569481 -0.480744 -0.078563 0.592614 -0.525675 -0.592253 0.125879 -0.322339 1.157624 -0.608302 -0.602725 -0.603389 0.306166 0.310397 0.164572 0.139400 0.154289 0.159363 0.115923 0.332128 0.400297 0.311108 0.170364 0.131693 0.115430 0.122887 0.134884 -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 25 26 27 28 29 30 31 32 N C N S C C C N O C C N C C C C O O O C O N C C O N C C S O O O -0.008925 0.289201 -0.521889 0.248832 -0.162177 0.293731 0.161663 -0.210177 -0.414247 0.332256 0.359096 -0.267749 0.266695 0.222127 0.421097 -0.128780 -0.655966 -0.249274 -0.079644 0.625118 -0.569481 -0.169636 0.091801 0.592614 -0.525675 -0.592253 0.257572 0.050861 1.157624 -0.608302 -0.602725 -0.603389 -1.00000 373.937 107.568 358.066 18.895 -13.419 326.899 467.947 118.245 400.368 36.243 -35.358 390.690 -0.0025 -0.0006 0.0015 2.2311 5.1344 6.3367 11.0027 15.4988 20.5232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7070 15.4596 20.2317 27.4986 29.7832 32.6874 37.2079 55.7898 63.7606 77.4857 88.8438 101.0031 110.7058 139.6628 147.8513 164.3655 183.2612 186.8826 217.4184 223.0877 233.6590 244.1294 255.5971 257.2435 276.3801 280.6320 293.2984 301.0651 310.3191 324.3380 337.8780 346.1415 371.5406 376.7546 392.1124 398.1008 408.3305 422.2935 435.8444 461.6291 470.9591 476.8550 511.1236 522.1762 532.0773 540.9129 565.6491 579.5214 590.7630 595.6169 611.2666 620.2471 638.7745 659.4274 666.3918 674.4083 693.5759 721.2175 726.2682 728.9054 737.2654 739.8644 774.4563 791.6539 821.3221 827.2387 839.3289 855.9503 868.4841 874.6541 883.7085 918.7974 970.1696 981.1111 985.9457 1004.1416 1023.0925 1045.8403 1066.9555 1094.1458 1117.5362 1137.2706 1139.0616 1150.3315 1154.4308 1201.2971 1205.2591 1218.3991 1223.9817 1225.9113 1234.7343 1240.0822 1246.0574 1292.7629 1295.9085 1301.0310 1319.6958 1322.9734 1326.8383 1360.9202 1369.5894 1393.2687 1396.4746 1417.6987 1460.2914 1488.0892 1493.5610 1505.2747 1541.8638 1547.9386 1551.7010 1577.6011 1581.0135 1585.3609 1646.5706 1647.2119 1656.7960 1689.8681 1692.8440 1833.5898 3052.2439 3067.3790 3077.3307 3124.3794 3129.6823 3138.6109 3139.5150 3147.5490 3222.0985 3263.7735 3290.8581 3483.4617 3579.9027 3624.1000 3695.8296 10.7048 8.1221 5.9558 10.4789 6.1315 9.0206 7.7597 9.2835 7.6273 8.8587 7.0028 6.8993 9.3488 7.9030 7.6826 7.8694 8.8348 6.5920 5.3135 1.6505 2.3504 4.6882 5.0512 5.3765 6.1411 4.2124 7.5528 5.7493 1.1508 7.0668 7.5776 5.3648 8.5485 4.7331 6.5813 7.3786 6.4348 3.1654 5.8213 7.3767 1.4652 3.9438 8.8832 6.2132 8.4112 2.8067 4.8351 5.3226 7.6813 3.0014 4.9838 4.0725 6.2804 1.0906 5.5910 5.7197 3.2339 2.5731 5.1421 4.6763 3.4255 6.1444 6.3806 5.3810 3.2552 1.6618 1.2425 1.4619 3.0654 3.1700 2.6839 6.2056 4.3779 3.0784 3.6481 11.8076 2.2868 6.5750 2.3729 1.8127 2.1668 1.7434 2.6745 5.8822 2.6891 2.6645 1.9951 1.7117 1.6855 14.4408 2.9147 13.5671 1.4016 1.5564 2.1383 1.7855 3.3375 9.4504 2.5561 2.0666 3.1783 1.3629 1.4694 1.3375 1.9119 1.0527 1.0956 1.0485 1.5522 7.7583 3.7462 2.6524 5.4606 2.5858 6.9835 1.5248 8.8014 6.0781 9.1559 12.6566 1.0365 1.0863 1.0574 1.1032 1.0797 1.1065 1.0856 1.1017 1.0917 1.0943 1.0954 1.0635 1.0475 1.0782 1.1013 0.0007 0.0011 0.0014 0.0047 0.0032 0.0057 0.0063 0.0170 0.0183 0.0313 0.0326 0.0415 0.0675 0.0908 0.0989 0.1253 0.1748 0.1356 0.1480 0.0484 0.0756 0.1646 0.1944 0.2096 0.2764 0.1955 0.3828 0.3070 0.0653 0.4380 0.5097 0.3787 0.6953 0.3958 0.5962 0.6890 0.6321 0.3326 0.6515 0.9262 0.1915 0.5284 1.3673 0.9982 1.4030 0.4838 0.9115 1.0532 1.5795 0.6273 1.0972 0.9231 1.5098 0.2794 1.4629 1.5327 0.9166 0.7886 1.5980 1.4638 1.0970 1.9817 2.2548 1.9869 1.2938 0.6700 0.5157 0.6310 1.3623 1.4288 1.2349 3.0866 2.4278 1.7459 2.0894 7.0146 1.4103 4.2372 1.5915 1.2786 1.5944 1.3285 2.0445 4.5860 2.1115 2.2655 1.7075 1.4971 1.4878 12.7867 2.6181 12.2924 1.2822 1.5325 2.1157 1.7807 3.4246 9.7454 2.6513 2.2551 3.5126 1.5588 1.6883 1.5839 2.4022 1.3734 1.4399 1.3997 2.1741 10.9528 5.3145 3.8894 8.0420 3.8292 11.1554 2.4376 14.2344 10.2264 15.4592 25.0709 5.6892 6.0222 5.8998 6.3448 6.2312 6.4224 6.3045 6.4305 6.6778 6.8678 6.9896 7.6033 7.9097 8.3435 8.8629 5.3529 0.8903 2.4063 2.3341 0.5042 0.3651 2.6271 1.2616 3.6760 11.1528 0.9982 6.5824 14.9536 6.7671 6.1437 3.6836 4.2355 7.6582 4.6150 4.0207 3.8097 5.8628 2.4807 17.0887 9.6899 3.5022 4.4545 34.3780 64.5316 5.9388 19.0660 12.2858 15.6326 10.1173 61.6881 5.4269 12.8615 1.4633 21.0793 47.8627 399.1114 28.7634 43.7135 31.7633 68.0841 85.3252 58.1674 6.1992 315.1469 37.1761 27.0270 37.7286 91.2534 114.4685 14.3207 26.7001 30.8973 7.4433 0.5872 36.8653 8.4446 63.3739 20.5873 23.3074 24.3639 17.1140 300.6469 73.8236 39.8736 19.4879 24.2747 102.4703 96.5629 6.9393 38.6067 316.3144 11.4108 530.8876 18.8872 30.6042 5.1643 15.8405 28.1029 173.7281 10.6898 303.9348 9.0012 39.3506 4.1327 395.6987 172.1176 385.5123 5.3325 41.9806 300.1476 108.9997 186.2892 173.1358 58.8953 138.5188 60.3635 64.3127 24.3439 32.6418 245.4019 2.8407 1.4677 2.5462 263.2619 10.2617 48.8611 272.8694 25.1537 492.3164 805.2411 444.7493 48.9378 30.3441 715.6634 792.8983 20.9072 31.6153 54.2743 39.7448 2403.4635 160.3647 30.0168 11.8078 4.3143 2.2797 10.3868 162.3622 118.5691 85.4686 76.7585 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