Gaussian 16 GINC-HAMILTON24 APULGAR Optimization meptyl-dinocap CONF1423 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 97 97 716 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C18H24N2O6)] C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 340.2023999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6479,.6964,-.2123;1.787,3.4449,-1.6022;.0838,3.2382,-.3301;5.2142,-1.2814,.3224;5.5688,.7414,-.2584;-.7984,1.27,1.9492;1.1115,2.8295,-.8133;4.8342,-.1768,.0171;.2016,-1.8885,.6021;-.1603,-2.5997,-.713;-1.2743,-3.636,-.5849;-2.6305,-3.0832,-.1515;1.1606,-.7612,.2984;-3.2462,-2.0983,-1.138;.752,-2.8577,1.6433;-4.6377,-1.6317,-.7299;.6916,.4965,-.081;2.5333,-.9595,.3244;1.5846,1.5129,-.4168;3.3994,.064,-.0206;2.9493,1.3084,-.4072;-5.2684,-.6968,-1.7507;-1.3387,1.1239,.8855;-2.7432,1.3243,.553;-3.6328,1.6416,1.4969;-5.0781,1.8451,1.2493;-.7081,-1.4591,1.0265;.7411,-3.0888,-1.0956;-.4381,-1.8575,-1.4655;-.9679,-4.4244,.1075;-1.3892,-4.1268,-1.556;-2.5551,-2.6127,.8347;-3.317,-3.9251,-.0205;-2.599,-1.2229,-1.2532;-3.2973,-2.5662,-2.1277;-.0345,-3.5291,1.985;1.556,-3.4808,1.248;1.1283,-2.3322,2.5216;-5.2853,-2.5019,-.5861;-4.5813,-1.1323,.2425;2.9268,-1.922,.618;3.6306,2.1024,-.6752;-6.2535,-.3548,-1.4309;-4.652,.1888,-1.9194;-5.3901,-1.1918,-2.7161;-3.041,1.1977,-.4805;-3.2989,1.7582,2.5231;-5.3753,2.8479,1.5633;-5.3486,1.7124,.2033;-5.6643,1.1514,1.8556; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500043/Gau-920071.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500043/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization meptyl-dinocap CONF1423 water 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3607 1.3657 1.2072 1.207 1.2074 1.2077 1.202 1.4541 1.4554 1.5382 1.5109 1.5253 1.0918 1.5269 1.0946 1.0929 1.5273 1.0931 1.0941 1.5239 1.0953 1.0942 1.3948 1.3872 1.5233 1.0948 1.0959 1.0891 1.0913 1.0905 1.5211 1.0942 1.0947 1.3941 1.3845 1.0804 1.3799 1.3786 1.08 1.0907 1.0921 1.0917 1.4571 1.3353 1.083 1.4804 1.0854 1.092 1.0885 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 117.7983 124.4377 117.2347 118.3251 124.1832 117.9151 117.9017 108.8137 112.0058 108.5544 112.4751 108.2687 106.5711 114.4405 108.165 109.5409 109.0775 109.4632 105.7892 115.2136 109.7631 107.8581 109.2786 108.7197 105.5551 114.1432 110.4785 108.2188 109.4546 108.7379 105.4195 120.9321 121.1737 117.8218 113.1827 110.2426 109.121 108.8572 109.2767 105.8994 110.2016 112.4175 111.5992 107.0795 107.0786 108.2171 112.7858 109.4038 109.3153 109.364 109.7001 106.0481 119.3235 120.0135 120.5015 120.5735 119.5273 119.8991 121.1585 117.2504 121.584 119.2065 118.5843 122.2085 117.2958 120.8748 121.8195 111.7443 111.5962 111.1563 107.5052 107.5057 107.0955 121.4677 110.314 128.2073 120.8996 117.8237 121.274 124.3966 119.268 116.3345 110.1103 112.7383 110.119 108.6943 106.1227 108.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 90.3902 -94.2062 -2.8986 178.2112 -148.7917 30.254 31.7544 -149.1999 1.6503 -178.0312 -178.3212 1.9974 -171.7988 66.4007 -48.4545 63.2217 -58.5789 -173.434 -54.1741 -175.9746 69.1702 85.7252 -91.1134 -149.571 33.5905 -32.0806 151.0808 -68.6952 50.6669 172.4725 168.3744 -72.2635 49.5421 49.8819 169.244 -68.9504 62.7357 -61.1092 -175.6369 -175.9645 60.1906 -54.3371 -60.6504 175.5047 60.977 63.1903 -60.6585 -175.6018 -172.7099 63.4413 -51.502 -57.9705 178.1807 63.2374 176.1891 -61.6249 54.2803 -59.4132 62.7728 178.678 55.2691 177.4552 -66.6396 -1.742 -177.1228 175.1995 -0.1812 176.7669 -3.3052 -0.1669 179.761 -177.4887 -55.5337 60.1897 59.5551 -178.4899 -62.7665 -55.6672 66.2878 -177.9888 -178.6604 -58.2516 61.2338 59.3621 179.7709 -60.7437 -56.5552 63.8535 -176.6611 4.7013 -174.3029 -179.9498 1.046 179.9986 -0.3321 0.0709 179.7403 179.4654 0.5874 -1.4932 179.6288 -179.1838 -0.3172 1.1448 -179.9886 174.7388 -4.6645 -4.0565 176.5402 -179.165 0.4735 0.2176 179.8561 -121.8156 -0.2452 121.5003 58.5364 -179.8933 -58.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 742 A 716 A 1128 742 2477.5560238035 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.50D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.42D-07 NBFU= 712 Berny optimization. local minimum Step number 24 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00201 0.00316 0.00433 0.00458 0.00494 0.00607 0.00658 0.00750 0.00871 0.01249 0.01437 0.01637 0.01836 0.01926 0.01949 0.02142 0.02215 0.02253 0.02282 0.02308 0.02362 0.02379 0.02728 0.03000 0.03217 0.03493 0.03573 0.03774 0.03906 0.04208 0.04789 0.04808 0.04857 0.04899 0.05019 0.05121 0.05487 0.05559 0.05617 0.05693 0.05800 0.06947 0.07090 0.07660 0.08423 0.08517 0.08609 0.08658 0.08798 0.09717 0.10582 0.11100 0.12296 0.12379 0.12583 0.12601 0.13663 0.15432 0.15975 0.15991 0.16001 0.16001 0.16006 0.16010 0.16029 0.16044 0.16089 0.16099 0.16161 0.16537 0.18038 0.19674 0.21588 0.21898 0.21998 0.22244 0.22609 0.22750 0.23506 0.24155 0.24868 0.24887 0.25000 0.25024 0.25106 0.25255 0.25795 0.26245 0.28100 0.29007 0.29407 0.29703 0.30009 0.30210 0.30250 0.30706 0.31503 0.33208 0.33954 0.34159 0.34248 0.34254 0.34293 0.34335 0.34347 0.34375 0.34430 0.34478 0.34536 0.34585 0.34617 0.34635 0.34679 0.34744 0.34779 0.34810 0.34884 0.35048 0.35271 0.35342 0.35685 0.35998 0.36013 0.36848 0.37454 0.38497 0.39392 0.42737 0.43546 0.45383 0.46492 0.48996 0.50025 0.51750 0.54367 0.58501 0.69415 0.88353 1.00730 1.01148 1.02132 1.04284 2.46868 -6.19503262e-09 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 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-1.15131 -0.04311 -3.09534 3.05646 0.00423 3.08967 -0.04998 -0.00921 3.13433 -3.05284 -0.92615 1.09851 1.08816 -3.06833 -1.04367 -0.93074 1.19595 -3.06257 -3.10852 -1.00975 1.07707 1.04878 -3.13563 -1.04881 -0.98205 1.11673 -3.07964 0.09570 -3.03921 -3.13530 0.01298 3.13958 -0.00270 -0.00394 3.13696 3.12390 -0.00011 -0.02413 3.13504 -3.12310 0.00072 0.01918 -3.14019 3.04079 -0.07940 -0.08741 3.07558 -3.12629 0.00334 -0.00721 3.12242 -2.19181 -0.06163 2.05759 0.96157 3.09175 -1.07222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001592 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.188371e-09 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 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3784 1.3898 1.2274 1.2253 1.2277 1.2281 1.2112 1.4686 1.47 1.5487 1.5168 1.5334 1.0909 1.5362 1.0962 1.0941 1.5362 1.0948 1.0967 1.5321 1.0967 1.0967 1.4017 1.3941 1.5317 1.0955 1.0983 1.0914 1.0937 1.0932 1.5301 1.097 1.0963 1.4017 1.3913 1.0802 1.3849 1.3848 1.0798 1.0939 1.0942 1.0952 1.4579 1.3402 1.0825 1.4865 1.0877 1.0957 1.0901 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 118.0868 124.056 117.4194 118.5182 123.5176 118.232 118.2503 108.7282 112.4199 107.9937 112.8154 107.282 107.3596 114.4887 107.9827 108.6518 109.2386 109.6429 106.5277 115.2507 109.4247 107.8122 109.1458 108.7219 106.0866 114.1802 110.0515 108.2957 109.3627 108.7035 105.9048 120.3678 121.9186 117.668 113.3068 110.0602 108.9244 108.7627 109.1851 106.365 109.8991 111.8138 111.1066 107.6272 107.8421 108.4049 112.7863 109.2722 109.125 109.3551 109.6681 106.4335 119.5833 119.6337 120.5859 120.4347 120.3094 119.2558 121.038 117.1938 121.7671 119.0145 118.3642 122.6212 116.9091 121.021 122.062 111.6171 111.146 110.8065 107.6932 107.8217 107.5809 121.2491 110.034 128.7125 120.6924 117.0964 122.1993 124.8751 118.353 116.7686 109.9507 112.4169 109.7519 109.3301 106.2493 108.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 87.7696 -97.3019 -2.827 177.875 -146.2139 33.4196 34.6657 -145.7008 0.7666 -179.1954 -179.3326 0.7054 -173.5678 64.5271 -50.6382 60.7847 -61.1204 -176.2856 -57.4683 -179.3734 65.4613 85.8174 -91.6694 -148.7659 33.7473 -30.7394 151.7738 -67.7546 51.7025 172.9701 168.8526 -71.6903 49.5772 50.8716 170.3287 -68.4038 59.8199 -63.6042 -178.5595 -178.9635 57.6125 -57.3429 -62.573 174.003 59.0476 62.8534 -60.5662 -175.9026 -173.5751 63.0053 -52.3312 -58.2748 178.3056 62.9692 176.7795 -61.204 55.0459 -59.4296 62.5868 178.8368 55.7614 177.7779 -65.9721 -2.4684 -177.3476 175.123 0.2438 177.0246 -2.8653 -0.5271 179.583 -174.9196 -53.0695 62.9357 62.3428 -175.8071 -59.8018 -53.3321 68.518 -175.4768 -178.1066 -57.8556 61.7108 60.0901 -179.6588 -60.0925 -56.268 63.983 -176.4507 5.4801 -174.1365 -179.6433 0.7401 179.8837 -0.156 -0.2252 179.7351 178.9894 -0.0051 -1.3799 179.6256 -178.941 0.0422 1.0984 -179.9183 174.2155 -4.5567 -5.0153 176.2124 -179.1202 0.1937 -0.4118 178.902 -125.593 -3.5422 117.8791 55.0833 177.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0600529438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6479,.6964,-.2123;1.787,3.4449,-1.6022;.0838,3.2382,-.3301;5.2142,-1.2814,.3224;5.5688,.7414,-.2584;-.7984,1.27,1.9492;1.1115,2.8295,-.8133;4.8342,-.1768,.0171;.2016,-1.8885,.6021;-.1603,-2.5997,-.713;-1.2743,-3.636,-.5849;-2.6305,-3.0832,-.1515;1.1606,-.7612,.2984;-3.2462,-2.0983,-1.138;.752,-2.8577,1.6433;-4.6377,-1.6317,-.7299;.6916,.4965,-.081;2.5333,-.9595,.3244;1.5846,1.5129,-.4168;3.3994,.064,-.0206;2.9493,1.3084,-.4072;-5.2684,-.6968,-1.7507;-1.3387,1.1239,.8855;-2.7432,1.3243,.553;-3.6328,1.6416,1.4969;-5.0781,1.8451,1.2493;-.7081,-1.4591,1.0265;.7411,-3.0888,-1.0956;-.4381,-1.8575,-1.4655;-.9679,-4.4244,.1075;-1.3892,-4.1268,-1.556;-2.5551,-2.6127,.8347;-3.317,-3.9251,-.0205;-2.599,-1.2229,-1.2532;-3.2973,-2.5662,-2.1277;-.0345,-3.5291,1.985;1.556,-3.4808,1.248;1.1283,-2.3322,2.5216;-5.2853,-2.5019,-.5861;-4.5814,-1.1323,.2425;2.9268,-1.922,.618;3.6306,2.1024,-.6752;-6.2535,-.3548,-1.4309;-4.652,.1888,-1.9194;-5.3901,-1.1918,-2.716;-3.041,1.1977,-.4805;-3.2989,1.7582,2.5231;-5.3753,2.8479,1.5633;-5.3486,1.7124,.2033;-5.6643,1.1514,1.8556; 0.000000 3.926176 0.000000 2.647612 2.135923 0.000000 6.209796 6.147130 6.868277 0.000000 6.217015 4.839056 6.026970 2.134170 0.000000 2.241415 4.901798 3.138048 6.731065 6.759742 0.000000 2.829622 1.207240 1.206958 5.917876 4.953337 3.702910 0.000000 5.555972 5.002419 5.860818 1.207364 1.207683 6.128013 4.856547 0.000000 2.840211 5.984805 5.212093 5.056949 6.038497 3.576422 5.009096 4.973275 0.000000 3.369436 6.412515 5.855564 5.629772 6.647667 4.740163 5.577112 5.598981 1.538226 0.000000 4.393326 7.781131 7.011724 6.961822 8.129903 5.542312 6.895453 7.045731 2.576999 1.526855 0.000000 4.268482 8.014683 6.881813 8.062831 9.048007 5.169128 7.028561 8.012322 3.164771 2.578927 1.527329 0.000000 2.378254 4.657896 4.189205 4.086900 4.690405 3.269291 3.759176 3.730450 1.510882 2.479495 3.869571 4.468378 0.000000 3.926690 7.501779 6.341961 8.624278 9.302787 5.183488 6.586271 8.385719 3.867740 3.155186 2.561066 1.523918 4.824042 0.000000 4.246766 7.164349 6.442117 4.913334 6.306475 4.419844 6.205553 5.147491 1.525277 2.539856 3.110704 3.835785 2.524120 4.929317 0.000000 4.648228 8.234620 6.794667 9.914046 10.489272 5.507939 7.277489 9.612032 5.025789 4.580879 3.918030 2.543697 5.952721 1.523285 6.015294 0.000000 1.360722 3.493913 2.819331 4.876157 4.886526 2.634432 2.481079 4.198096 2.528792 3.272847 4.603922 4.884189 1.394818 4.832902 3.771917 5.775052 0.000000 3.626343 4.864961 4.904016 2.700116 3.528009 4.325621 4.203901 2.449762 2.525272 3.319896 4.742154 5.603663 1.387222 6.069473 2.918181 7.279151 2.382446 0.000000 2.385957 2.275672 2.288390 4.639826 4.061233 3.366933 1.454133 3.688233 3.810609 4.477308 5.891793 6.241955 2.421343 6.074424 4.903060 6.978789 1.394089 2.749973 0.000000 4.100870 4.065913 4.600467 2.285003 2.285108 4.791215 3.675699 1.455404 3.798136 4.499547 5.987617 6.803019 2.407251 7.077310 4.279456 8.244528 2.742729 1.384457 2.355743 0.000000 3.654109 2.709927 3.455629 3.516931 2.684248 4.427143 2.419986 2.436927 4.334610 5.003645 6.505191 7.105322 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4185,-.8432,-.2549;-2.341,-3.303,-1.6165;-.6497,-3.3161,-.263;-5.2037,1.8538,.3805;-5.8138,-.1336,-.2187;.5886,-1.315,1.9571;-1.6073,-2.7648,-.7927;-4.9518,.6964,.0573;-.0995,1.8423,.5523;.3378,2.4894,-.7851;1.5629,3.4099,-.6765;2.8444,2.7373,-.1614;-1.2076,.8453,.2716;3.3753,1.6216,-1.0673;-.4909,2.8853,1.6062;4.6946,1.0183,-.576;-.8994,-.4713,-.0978;-2.5533,1.2064,.3182;-1.9185,-1.381,-.412;-3.5424,.2829,-.0048;-3.2545,-1.017,-.3855;5.2773,-.0064,-1.5515;1.1086,-1.2953,.8635;2.4627,-1.6863,.4906;3.3527,-2.0465,1.4255;4.7591,-2.4429,1.1524;.7483,1.2816,.9485;-.5106,3.062,-1.1774;.5382,1.6943,-1.5094;1.3217,4.2627,-.0339;1.7594,3.8256,-1.6721;2.6808,2.3395,.8475;3.6196,3.5062,-.0592;2.6321,.8213,-1.1529;3.5167,2.0222,-2.0802;.3905,3.4496,1.9156;-1.2225,3.5999,1.2186;-.9121,2.408,2.4949;5.4231,1.8227,-.4155;4.5325,.5473,.4007;-2.8393,2.2081,.6041;-4.0295,-1.7261,-.6355;6.2008,-.4491,-1.167;4.5705,-.8207,-1.7375;5.5054,.4603,-2.5157;2.7138,-1.6512,-.5618;3.0382,-2.0425,2.4668;4.9624,-3.426,1.5914;4.9835,-2.4706,.086;5.4437,-1.7407,1.6422; 0.2893769 0.1307889 0.1016125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.56D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.83D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 50 MxSgA2= 50. 1 3.47708133e+00 1.66932404e+00 1.52046928e-01 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006091586 -0.002989983 -0.011375072 0.016462031 0.016792626 -0.020356068 -0.024399690 0.011647598 0.011445037 0.011279147 -0.027984932 0.007563423 0.020379809 0.022563743 -0.006956813 0.007582257 0.002389560 0.016223591 0.004663302 -0.016176684 0.004903917 -0.018686939 0.003419405 -0.000059432 -0.001736149 0.001472418 0.002675891 0.000914774 -0.000315772 -0.004565135 0.000246851 -0.003742626 -0.000410963 -0.001489201 -0.001332925 0.002439664 -0.000825792 -0.002580462 0.000244935 0.001404501 0.001720483 -0.001594062 0.000509572 -0.003770283 0.004063984 -0.001181234 0.000102295 0.002063555 0.006739517 -0.002867355 0.000648724 0.000915280 -0.005655118 0.002177257 0.003334524 -0.003524794 0.000489145 -0.005643744 0.000890316 -0.000602543 0.003870024 0.004475034 -0.000825007 -0.001683829 0.002706820 -0.001889250 -0.014419337 0.000645567 -0.004203579 -0.000120646 0.000048746 -0.002750603 -0.001644841 0.000644648 0.002100249 -0.002821051 0.000339037 -0.001609010 0.000128281 0.001999856 -0.001509581 0.001555300 -0.000357322 0.000278690 -0.000502619 0.001465258 0.000305128 0.000635321 -0.000547599 0.001106024 -0.000518034 -0.000482126 -0.001813355 0.000694674 0.000822323 0.000774430 -0.001325246 -0.001374422 -0.000093963 0.000459542 0.000838516 0.000543218 -0.000324849 -0.001023696 -0.001405340 -0.001714207 -0.000970812 -0.000016577 0.001264462 -0.000399379 -0.001077902 0.000877476 0.001673124 0.001066476 -0.000934150 -0.001706131 0.000101151 0.000485858 0.001007121 0.001198597 0.001430352 0.000831392 -0.000454799 -0.000273643 -0.000179617 -0.000056790 -0.002115534 0.000752994 0.000875560 0.001524315 0.001479667 0.000488114 -0.000179477 -0.001604341 -0.001974209 0.001266342 -0.000966463 -0.000294515 0.001663257 -0.000249269 0.001113349 -0.000533578 0.002450284 0.001227925 0.000145937 -0.000583147 -0.001866424 -0.001267329 -0.001793570 0.001642957 0.027984932 0.006104808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.45142061238 -1261.45142331261 -0.000002700231 -1261.45142333452 -0.000000021906 -1261.45142334580 -0.000000011286 -1261.45142335233 -0.000000006527 -1261.45142335299 -0.000000000657 -1261.45142335275 0.000000000241 -1261.45142335278 -0.000000000034 -1261.45142335274 0.000000000035 -1261.45142335307 -0.000000000325 -1261.45142335 10 1.256381143240e+03 -7.871603895345e+03 2.889067824569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT265786.599S Tue Oct 8 09:24:53 2024 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 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.127138 -0.060599 -0.032576 -0.098049 -0.063149 -0.238148 -0.136135 -0.084407 0.705582 -0.453205 -0.600307 -0.212775 0.834456 -0.026718 -0.601488 -0.168325 0.131550 -0.259980 0.034347 -0.699768 0.011696 -0.706042 -0.974478 0.634148 -0.207029 -0.728829 0.151632 0.162387 0.153542 0.160193 0.157056 0.140678 0.143692 0.126487 0.135297 0.170211 0.167178 0.166454 0.136869 0.138806 0.196875 0.210422 0.150771 0.148235 0.144895 0.180907 0.187254 0.182772 0.171280 0.189196 -0.00000 -19.19854 -19.18839 -19.18739 -19.18388 -19.18359 -19.13518 -14.58283 -14.57863 -10.32885 -10.28729 -10.26647 -10.25974 -10.22840 -10.21951 -10.21841 -10.20449 -10.18504 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3.68409 3.71412 3.75506 3.77389 3.79541 3.79906 3.80629 3.80983 3.81629 3.82022 3.82643 3.83582 3.84985 3.86213 3.86489 3.86837 3.87784 3.89075 3.91784 3.94525 4.04346 4.08581 4.11745 4.13083 4.15503 4.19481 4.21647 4.23649 4.27913 4.34485 4.39825 4.41847 4.43036 4.50992 4.52927 4.69918 4.73647 4.83518 4.97233 4.99637 5.02654 5.05689 5.07869 5.09458 5.11937 5.15777 5.17928 5.24009 5.26955 5.44418 5.66148 5.73465 5.75441 5.92799 6.22750 6.23524 23.52960 23.77468 23.85578 23.88015 23.88652 23.89756 23.90649 23.92139 23.95203 23.96145 23.96993 23.97803 23.99821 24.00596 24.02574 24.07084 24.14783 24.22563 35.36929 35.40165 49.86968 49.87711 49.95514 49.97957 49.97990 50.02352 1-A. 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 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.105565 -0.060957 -0.021151 -0.100748 -0.063087 -0.234634 -0.149609 -0.094338 0.690178 -0.440400 -0.601817 -0.186495 0.804847 -0.068006 -0.585003 -0.152397 0.149128 -0.214937 -0.024063 -0.696074 0.012205 -0.712860 -0.968864 0.667114 -0.222222 -0.713419 0.147211 0.161271 0.152239 0.163172 0.157431 0.142891 0.143530 0.125257 0.134625 0.171517 0.167517 0.166622 0.136463 0.138638 0.199722 0.212705 0.152280 0.148365 0.144191 0.180921 0.188158 0.182601 0.171344 0.193373 -0.00000 3.62464723e+00 1.64054539e+00 7.71793475e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2129 4.1699 0.1962 10.1146 -174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425 -6.5700 0.1414 6.4286 -6.5803 2.6199 -4.9425 321.8137 49.9890 -3.9460 44.7946 -91.5432 34.2414 0.8386 6.8399 26.4468 2.3728 -10873.7789 -4129.9271 -1062.2321 67.6766 156.4682 -115.5278 -87.5573 29.9093 0.5016 -2219.1340 -1686.3874 -848.6144 -132.7684 -3.9637 -55.9023 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0.000000829 0.000001466 0.000000141 -0.000000776 0.000000662 -0.000006211 0.000000782 0.000002234 -0.000004293 -0.000001006 -0.000001194 -0.000003614 0.000000304 0.000001682 -0.000007301 -0.000001061 0.000001347 -0.000001853 0.000000682 0.000003407 -0.000002981 -0.000000197 -0.000000708 -0.000005062 -0.000001685 -0.000000733 -0.000004122 -0.000001746 -0.000003683 -0.000003997 -0.000000055 0.000001520 -0.000005373 -0.000000019 -0.000000917 -0.000000853 -0.000000933 -0.000000758 -0.000001035 0.000000418 -0.000001313 0.000006124 0.000004059 0.000004500 -0.000000347 -0.000001462 0.000000386 -0.000002673 0.000001035 0.000004619 -0.000001483 0.000003740 0.000000215 0.000003773 -0.000001663 -0.000006600 0.000002249 0.000002669 -0.000001586 0.000001998 -0.000001963 -0.000001600 0.000002694 -0.000000052 0.000000300 0.000001251 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6184,.7215,-.2673;1.8462,3.4714,-1.6398;.1582,3.3008,-.293;5.2738,-1.3049,.4131;5.654,.7344,-.2011;-.8522,1.1889,1.9399;1.1754,2.8591,-.8142;4.8919,-.187,.0788;.2014,-1.8797,.5654;-.1521,-2.5839,-.768;-1.2636,-3.6383,-.656;-2.6164,-3.1135,-.1517;1.1888,-.7641,.2802;-3.2679,-2.074,-1.0694;.7052,-2.8619,1.6298;-4.6502,-1.6225,-.5884;.7329,.5051,-.1019;2.5668,-.9675,.335;1.6419,1.5235,-.4201;3.4447,.061,.0077;3.0108,1.316,-.3854;-5.3423,-.6798,-1.575;-1.3613,1.1003,.8445;-2.7495,1.3298,.463;-3.6795,1.5928,1.3914;-5.1209,1.8225,1.1094;-.7071,-1.4171,.9534;.7585,-3.0582,-1.152;-.4392,-1.8231,-1.5;-.929,-4.4524,-.005;-1.4061,-4.0822,-1.6487;-2.5046,-2.6913,.8543;-3.2985,-3.9657,-.0458;-2.6213,-1.1942,-1.1591;-3.3574,-2.4965,-2.0792;-.1069,-3.5214,1.9408;1.516,-3.4908,1.2513;1.0644,-2.332,2.516;-5.282,-2.504,-.4236;-4.5481,-1.1279,.3847;2.9649,-1.9272,.6308;3.7002,2.1075,-.6387;-6.3124,-.3432,-1.1979;-4.733,.2089,-1.7654;-5.5105,-1.1776,-2.5359;-2.9899,1.2573,-.59;-3.3717,1.6337,2.4338;-5.4381,2.7791,1.539;-5.3419,1.8153,.0419;-5.7225,1.0501,1.6027; Gaussian 16 GINC-HAMILTON24 APULGAR Optimization meptyl-dinocap CONF1423 water EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6184,.7215,-.2673;1.8462,3.4714,-1.6398;.1582,3.3008,-.293;5.2738,-1.3049,.4131;5.654,.7344,-.2011;-.8522,1.1889,1.9399;1.1754,2.8591,-.8142;4.8919,-.187,.0788;.2014,-1.8797,.5654;-.1521,-2.5839,-.768;-1.2636,-3.6383,-.656;-2.6164,-3.1135,-.1517;1.1888,-.7641,.2802;-3.2679,-2.074,-1.0694;.7052,-2.8619,1.6298;-4.6502,-1.6225,-.5884;.7329,.5051,-.1019;2.5668,-.9675,.335;1.6419,1.5235,-.4201;3.4447,.061,.0077;3.0108,1.316,-.3854;-5.3423,-.6798,-1.575;-1.3613,1.1003,.8445;-2.7495,1.3298,.463;-3.6795,1.5928,1.3914;-5.1209,1.8225,1.1094;-.7071,-1.4171,.9534;.7585,-3.0582,-1.152;-.4392,-1.8231,-1.5;-.929,-4.4524,-.005;-1.4061,-4.0822,-1.6487;-2.5046,-2.6913,.8543;-3.2985,-3.9657,-.0458;-2.6213,-1.1942,-1.1591;-3.3574,-2.4965,-2.0792;-.1069,-3.5214,1.9408;1.516,-3.4908,1.2513;1.0644,-2.332,2.516;-5.282,-2.504,-.4236;-4.5481,-1.1279,.3847;2.9649,-1.9272,.6308;3.7002,2.1075,-.6387;-6.3124,-.3432,-1.1979;-4.733,.2089,-1.7654;-5.5105,-1.1776,-2.536;-2.9899,1.2573,-.59;-3.3717,1.6337,2.4338;-5.4381,2.7791,1.539;-5.3419,1.8153,.0419;-5.7225,1.0501,1.6027; Optimization meptyl-dinocap CONF1423 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3784 1.3898 1.2274 1.2253 1.2277 1.2281 1.2112 1.4686 1.47 1.5487 1.5168 1.5334 1.0909 1.5362 1.0962 1.0941 1.5362 1.0948 1.0967 1.5321 1.0967 1.0967 1.4017 1.3941 1.5317 1.0955 1.0983 1.0914 1.0937 1.0932 1.5301 1.097 1.0963 1.4017 1.3913 1.0802 1.3849 1.3848 1.0798 1.0939 1.0942 1.0952 1.4579 1.3402 1.0825 1.4865 1.0877 1.0957 1.0901 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 118.0868 124.056 117.4194 118.5182 123.5176 118.232 118.2503 108.7282 112.4199 107.9937 112.8154 107.282 107.3596 114.4887 107.9827 108.6518 109.2386 109.6429 106.5277 115.2507 109.4247 107.8122 109.1458 108.7219 106.0866 114.1802 110.0515 108.2957 109.3627 108.7035 105.9048 120.3678 121.9186 117.668 113.3068 110.0602 108.9244 108.7627 109.1851 106.365 109.8991 111.8138 111.1066 107.6272 107.8421 108.4049 112.7863 109.2722 109.125 109.3551 109.6681 106.4335 119.5833 119.6337 120.5859 120.4347 120.3094 119.2558 121.038 117.1938 121.7671 119.0145 118.3642 122.6212 116.9091 121.021 122.062 111.6171 111.146 110.8065 107.6932 107.8217 107.5809 121.2491 110.034 128.7125 120.6924 117.0964 122.1993 124.8751 118.353 116.7686 109.9507 112.4169 109.7519 109.3301 106.2493 108.9476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 87.7696 -97.3019 -2.827 177.875 -146.2139 33.4196 34.6657 -145.7008 0.7666 -179.1954 -179.3326 0.7054 -173.5678 64.5271 -50.6382 60.7847 -61.1204 -176.2856 -57.4683 -179.3734 65.4613 85.8174 -91.6694 -148.7659 33.7473 -30.7394 151.7738 -67.7546 51.7025 172.9701 168.8526 -71.6903 49.5772 50.8716 170.3287 -68.4038 59.8199 -63.6042 -178.5595 -178.9635 57.6125 -57.3429 -62.573 174.003 59.0476 62.8534 -60.5662 -175.9026 -173.5751 63.0053 -52.3312 -58.2748 178.3056 62.9692 176.7795 -61.204 55.0459 -59.4296 62.5868 178.8368 55.7614 177.7779 -65.9721 -2.4684 -177.3476 175.123 0.2438 177.0246 -2.8653 -0.5271 179.583 -174.9196 -53.0695 62.9357 62.3428 -175.8071 -59.8018 -53.3321 68.518 -175.4768 -178.1066 -57.8556 61.7108 60.0901 -179.6588 -60.0925 -56.268 63.983 -176.4507 5.4801 -174.1365 -179.6433 0.7401 179.8837 -0.156 -0.2252 179.7351 178.9894 -0.0051 -1.3799 179.6256 -178.941 0.0422 1.0984 -179.9183 174.2155 -4.5567 -5.0153 176.2124 -179.1202 0.1937 -0.4118 178.902 -125.593 -3.5422 117.8791 55.0833 177.1341 -61.4446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00153 0.00188 0.00272 0.00281 0.00331 0.00404 0.00407 0.00484 0.00517 0.00699 0.01180 0.01212 0.01397 0.01681 0.01735 0.01851 0.01914 0.01930 0.02174 0.02396 0.02536 0.02720 0.02851 0.03360 0.03406 0.03480 0.03636 0.03723 0.03790 0.03827 0.03861 0.03926 0.04004 0.04116 0.04372 0.04466 0.04508 0.04535 0.04622 0.04931 0.05196 0.05288 0.05491 0.06923 0.06957 0.07082 0.07210 0.07358 0.07488 0.09226 0.09861 0.10884 0.11012 0.11064 0.11234 0.11272 0.11516 0.11906 0.11971 0.12031 0.12243 0.12415 0.12787 0.13522 0.13572 0.13705 0.14235 0.14578 0.14678 0.15197 0.15616 0.16745 0.17081 0.17426 0.17633 0.18061 0.18589 0.18811 0.19282 0.20745 0.21259 0.22097 0.22269 0.22646 0.22867 0.23571 0.23889 0.24468 0.25094 0.26264 0.26549 0.27595 0.28125 0.28754 0.29356 0.30269 0.31083 0.31783 0.31951 0.32018 0.32074 0.32089 0.32419 0.32466 0.32752 0.32782 0.32802 0.32914 0.33039 0.33118 0.33216 0.33334 0.33478 0.33623 0.33735 0.33997 0.34031 0.34333 0.34524 0.34588 0.34873 0.35107 0.36289 0.36674 0.36932 0.37649 0.37864 0.39332 0.40422 0.42247 0.43068 0.46237 0.47352 0.49676 0.51976 0.52465 0.53076 0.54462 0.59856 0.75134 0.75928 0.80482 1.53476 Angle between quadratic step and forces= 79.93 degrees. 1 2 0.00061489 0.00000022 0.00000018 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.60484 2.62631 2.31949 2.31547 2.32011 2.32074 2.28878 2.77529 2.77797 2.92669 2.86640 2.89780 2.06154 2.90302 2.07143 2.06746 2.90301 2.06878 2.07237 2.89520 2.07250 2.07239 2.64887 2.63442 2.89443 2.07026 2.07551 2.06244 2.06674 2.06581 2.89144 2.07302 2.07177 2.64879 2.62917 2.04135 2.61711 2.61688 2.04052 2.06721 2.06777 2.06967 2.75499 2.53255 2.04564 2.80911 2.05541 2.07048 2.06004 2.07162 2.06100 2.16519 2.04935 2.06853 2.15579 2.06354 2.06386 1.89767 1.96210 1.88485 1.96900 1.87242 1.87378 1.99821 1.88465 1.89633 1.90657 1.91363 1.85926 2.01150 1.90982 1.88168 1.90495 1.89756 1.85156 1.99282 1.92076 1.89012 1.90874 1.89723 1.84839 2.10081 2.12788 2.05369 1.97758 1.92091 1.90109 1.89827 1.90564 1.85642 1.91810 1.95152 1.93918 1.87845 1.88220 1.89202 1.96849 1.90716 1.90459 1.90861 1.91407 1.85761 2.08712 2.08800 2.10462 2.10198 2.09980 2.08141 2.11251 2.04542 2.12524 2.07720 2.06585 2.14014 2.04045 2.11221 2.13038 1.94809 1.93986 1.93394 1.87960 1.88184 1.87764 2.11620 1.92046 2.24646 2.10648 2.04372 2.13278 2.17948 2.06565 2.03800 1.91900 1.96204 1.91553 1.90817 1.85440 1.90149 1.53187 -1.69824 -0.04934 3.10451 -2.55191 0.58328 0.60503 -2.54296 0.01338 -3.12755 -3.12994 0.01231 -3.02933 1.12621 -0.88380 1.06089 -1.06675 -3.07676 -1.00301 -3.13066 1.14252 1.49780 -1.59993 -2.59646 0.58900 -0.53650 2.64895 -1.18254 0.90238 3.01890 2.94703 -1.25123 0.86529 0.88788 2.97280 -1.19387 1.04405 -1.11010 -3.11645 -3.12350 1.00553 -1.00082 -1.09210 3.03693 1.03058 1.09700 -1.05708 -3.07008 -3.02946 1.09965 -0.91335 -1.01709 3.11202 1.09902 3.08538 -1.06821 0.96073 -1.03724 1.09235 3.12129 0.97322 3.10281 -1.15143 -0.04308 -3.09530 3.05647 0.00426 3.08966 -0.05001 -0.00920 3.13431 -3.05292 -0.92624 1.09844 1.08809 -3.06841 -1.04374 -0.93082 1.19586 -3.06265 -3.10855 -1.00977 1.07706 1.04877 -3.13564 -1.04881 -0.98206 1.11671 -3.07964 0.09565 -3.03925 -3.13537 0.01292 3.13956 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0.00001 0.00000 -0.00005 0.00004 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00012 -0.00009 -0.00004 -0.00000 -0.00002 0.00002 -0.00008 -0.00000 0.00008 -0.00001 -0.00002 0.00003 -0.00008 0.00005 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00008 0.00003 0.00004 -0.00003 -0.00000 0.00003 -0.00041 -0.00045 -0.00002 -0.00007 0.00029 0.00042 0.00034 0.00047 -0.00142 -0.00142 -0.00143 -0.00143 -0.00014 -0.00014 -0.00017 -0.00014 -0.00015 -0.00017 -0.00014 -0.00014 -0.00017 0.00029 0.00034 0.00033 0.00037 0.00032 0.00036 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00033 -0.00030 -0.00030 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-0.00014 -0.00015 -0.00017 -0.00014 -0.00014 -0.00017 0.00029 0.00034 0.00033 0.00037 0.00032 0.00036 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00033 -0.00030 -0.00030 -0.00031 -0.00027 -0.00027 -0.00028 -0.00025 -0.00025 -0.00008 -0.00011 -0.00009 -0.00012 -0.00014 -0.00013 -0.00011 -0.00013 -0.00012 0.00018 0.00016 0.00017 0.00020 0.00018 0.00019 0.00019 0.00017 0.00017 -0.00005 -0.00001 -0.00009 -0.00005 -0.00008 0.00000 -0.00004 0.00004 0.00015 0.00015 0.00014 0.00016 0.00016 0.00014 0.00016 0.00016 0.00015 0.00054 0.00053 0.00052 0.00053 0.00052 0.00051 0.00053 0.00052 0.00051 0.00029 0.00016 0.00026 0.00013 0.00006 0.00006 -0.00002 -0.00002 -0.00023 -0.00016 -0.00011 -0.00003 0.00001 -0.00007 0.00001 -0.00007 -0.00000 0.00004 -0.00006 -0.00002 -0.00011 -0.00005 -0.00015 -0.00009 0.00083 0.00076 0.00086 0.00077 0.00071 0.00080 2.60480 2.62630 2.31945 2.31548 2.32010 2.32074 2.28879 2.77537 2.77801 2.92668 2.86639 2.89781 2.06153 2.90304 2.07142 2.06746 2.90301 2.06878 2.07237 2.89519 2.07250 2.07238 2.64883 2.63446 2.89443 2.07026 2.07550 2.06243 2.06674 2.06581 2.89143 2.07302 2.07178 2.64878 2.62912 2.04134 2.61706 2.61692 2.04052 2.06720 2.06777 2.06967 2.75498 2.53254 2.04564 2.80911 2.05541 2.07049 2.06004 2.07160 2.06111 2.16522 2.04936 2.06849 2.15580 2.06354 2.06384 1.89770 1.96213 1.88481 1.96897 1.87243 1.87378 1.99816 1.88470 1.89631 1.90657 1.91364 1.85927 2.01150 1.90981 1.88169 1.90494 1.89758 1.85156 1.99285 1.92076 1.89011 1.90874 1.89722 1.84838 2.10085 2.12785 2.05369 1.97757 1.92093 1.90109 1.89824 1.90566 1.85642 1.91810 1.95150 1.93915 1.87847 1.88222 1.89203 1.96849 1.90717 1.90457 1.90860 1.91409 1.85761 2.08725 2.08791 2.10458 2.10198 2.09978 2.08142 2.11243 2.04541 2.12532 2.07719 2.06582 2.14018 2.04037 2.11226 2.13041 1.94809 1.93987 1.93393 1.87959 1.88186 1.87763 2.11619 1.92045 2.24647 2.10649 2.04369 2.13279 2.17952 2.06564 2.03797 1.91892 1.96208 1.91557 1.90815 1.85440 1.90153 1.53146 -1.69868 -0.04936 3.10443 -2.55162 0.58370 0.60537 -2.54249 0.01196 -3.12897 -3.13137 0.01088 -3.02947 1.12607 -0.88397 1.06075 -1.06690 -3.07694 -1.00315 -3.13080 1.14235 1.49809 -1.59960 -2.59612 0.58938 -0.53618 2.64932 -1.18256 0.90237 3.01886 2.94697 -1.25128 0.86521 0.88782 2.97275 -1.19393 1.04372 -1.11040 -3.11675 -3.12381 1.00526 -1.00109 -1.09239 3.03668 1.03033 1.09692 -1.05718 -3.07017 -3.02957 1.09951 -0.91348 -1.01720 3.11189 1.09890 3.08557 -1.06805 0.96090 -1.03704 1.09252 3.12148 0.97341 3.10298 -1.15126 -0.04313 -3.09531 3.05639 0.00420 3.08958 -0.05001 -0.00924 3.13436 -3.05277 -0.92609 1.09858 1.08825 -3.06826 -1.04359 -0.93066 1.19602 -3.06250 -3.10801 -1.00924 1.07757 1.04930 -3.13512 -1.04831 -0.98154 1.11723 -3.07914 0.09593 -3.03910 -3.13511 0.01305 3.13963 -0.00266 -0.00395 3.13695 3.12372 -0.00025 -0.02419 3.13503 -3.12310 0.00067 0.01918 -3.14023 3.04063 -0.07949 -0.08759 3.07547 -3.12634 0.00333 -0.00733 3.12234 -2.19118 -0.06106 2.05824 0.96216 3.09228 -1.07161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.003005 0.000615 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.370671e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2464.7434380577 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609483672 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.939449 0.000000 2.693754 2.166182 0.000000 6.267925 6.227028 6.919565 0.000000 6.272704 4.905117 6.066153 2.163497 0.000000 2.268227 5.030422 3.235232 6.788044 6.864416 0.000000 2.843536 1.227420 1.225295 5.970121 4.994807 3.805964 0.000000 5.595340 5.060983 5.891559 1.227748 1.228082 6.192782 4.887588 0.000000 2.851698 6.016863 5.251359 5.107094 6.095223 3.523604 5.030757 5.010227 0.000000 3.375442 6.435749 5.911936 5.698309 6.711402 4.696385 5.602683 5.648321 1.548739 0.000000 4.424480 7.822184 7.092609 7.023213 8.196422 5.496389 6.941937 7.095196 2.594410 1.536214 0.000000 4.325896 8.092603 6.990147 8.114525 9.121893 5.098824 7.105558 8.061777 3.158601 2.594858 1.536205 0.000000 2.402633 4.696599 4.232514 4.122811 4.734501 3.276311 3.784918 3.753216 1.516833 2.491569 3.892535 4.492847 0.000000 3.934221 7.565035 6.420978 8.703410 9.393660 5.053458 6.644006 8.453440 3.840103 3.171595 2.575899 1.532073 4.837223 0.000000 4.265244 7.218244 6.478868 4.977597 6.385626 4.350959 6.238946 5.204698 1.533447 2.561560 3.115163 3.777613 2.540886 4.867451 0.000000 4.674748 8.322011 6.888161 9.979447 10.577397 5.359181 7.353429 9.672482 4.993569 4.603204 3.941739 2.559328 5.965289 1.531667 5.927658 0.000000 1.378423 3.521813 2.860522 4.915414 4.927434 2.673748 2.498866 4.220050 2.532858 3.281541 4.632639 4.931022 1.401720 4.857344 3.786393 5.808696 0.000000 3.655302 4.911558 4.941119 2.729025 3.565773 4.349165 4.230855 2.465920 2.545630 3.349856 4.773638 5.631002 1.394074 6.102488 2.954770 7.305277 2.392284 0.000000 2.403210 2.307296 2.318726 4.678081 4.094760 3.449960 1.468621 3.706306 3.824699 4.495522 5.928098 6.301398 2.434948 6.121236 4.930683 7.036795 1.401677 2.762416 0.000000 4.125522 4.110945 4.624627 2.318602 2.319098 4.844368 3.695177 1.470040 3.820485 4.531411 6.024430 6.843970 2.417469 7.125765 4.321965 8.289524 2.750071 1.391298 2.360415 0.000000 3.679397 2.752391 3.476377 3.553572 2.712687 4.510575 2.435948 2.452119 4.359944 5.035763 6.548979 7.165242 2.844218 7.168078 5.179919 8.207712 2.434472 2.435287 1.384915 1.384793 0.000000 5.097954 8.301207 6.909700 10.818692 11.171632 6.000627 7.455352 10.378615 6.062508 5.587016 5.121820 3.921637 6.789943 2.549994 7.183660 1.530084 6.362510 8.141555 7.413999 8.959011 8.670174 0.000000 1.389785 4.699058 2.905954 7.070735 7.102160 1.211169 3.504114 6.430014 3.376518 4.199445 4.971552 4.508274 3.208938 4.168245 4.537276 4.503771 2.373904 4.468284 3.285953 4.987691 4.546838 4.987115 0.000000 2.333479 5.488935 3.593201 8.444967 8.450680 2.408518 4.401649 7.799923 4.361162 4.855762 5.304959 4.487618 4.464064 3.768610 5.555840 3.665235 3.623018 5.792885 4.483547 6.339127 5.822436 3.861914 1.457876 0.000000 3.589040 6.576510 4.525746 9.461282 9.507212 2.908257 5.480681 8.852082 5.272848 5.877944 6.115054 5.065680 5.521794 4.435103 6.255235 3.898698 4.783561 6.832882 5.621777 7.417191 6.927743 4.090127 2.432282 1.340166 0.000000 4.835298 7.669227 5.658700 10.877244 10.908653 4.394649 6.664644 10.264261 6.506096 6.901369 6.914895 5.676852 6.869465 4.833504 7.493860 3.869312 6.121213 8.214896 6.940070 8.813882 8.283399 3.676478 3.837492 2.506788 1.486516 0.000000 2.464119 6.094382 4.955898 6.006334 6.813650 2.790211 4.995415 5.798878 1.090922 2.152336 2.798931 2.782898 2.115197 3.328755 2.130689 4.238754 2.623428 3.362040 4.006478 4.507392 4.804690 5.331150 2.603323 3.457926 4.252834 5.477241 0.000000 4.118805 6.637493 6.444763 5.090355 6.265348 5.494664 5.941582 5.181107 2.156009 1.096153 2.161300 3.520424 2.738437 4.145709 2.789196 5.624272 3.714897 3.138827 4.723127 4.276708 4.979379 6.561595 5.076656 5.845366 6.913488 7.968757 3.045298 0.000000 2.833163 5.768374 5.297955 6.047019 6.734616 4.590784 5.000044 5.795663 2.163177 1.094052 2.164915 2.867635 2.634516 2.872256 3.490594 4.313226 2.957871 3.624275 4.086190 4.572466 4.795699 5.035180 3.859185 4.373976 5.525255 6.482078 2.501154 1.755226 0.000000 5.189873 8.553356 7.834335 6.968187 8.383133 5.967625 7.651204 7.216845 2.867349 2.162647 1.094751 2.159062 4.262564 3.501465 2.805851 4.711285 5.229537 4.947760 6.518662 6.284884 6.995749 6.014533 5.633953 6.080057 6.786771 7.628092 3.190742 2.471160 3.063937 0.000000 5.060061 8.223946 7.667668 7.522342 8.668374 6.400675 7.452632 7.604059 3.512432 2.143195 1.096651 2.155006 4.632875 2.799018 4.086005 4.206919 5.292545 5.424068 6.497951 6.590909 7.088389 5.203315 5.751194 5.962635 6.827576 7.501386 3.789750 2.445550 2.461769 1.751128 0.000000 4.057475 7.945298 6.656694 7.913242 8.911295 4.354834 6.865306 7.847293 2.839798 2.859606 2.172102 1.096720 4.205254 2.159678 3.306553 2.797737 4.648913 5.381431 6.048294 6.609466 6.929209 4.242673 3.960262 4.047494 4.474668 5.223413 2.205469 3.847978 3.249914 2.514443 3.066921 0.000000 5.403943 9.182532 8.050605 8.987450 10.112482 6.041301 8.196593 9.020876 4.119982 3.511537 2.149491 1.096659 5.521945 2.151155 4.478344 2.759051 6.020262 6.598172 7.394549 7.854141 8.235208 4.160903 5.496410 5.348165 5.753980 6.177277 3.769479 4.301852 3.857580 2.419310 2.482707 1.750614 0.000000 2.911500 6.477382 5.355401 8.050860 8.550876 4.290943 5.564396 7.680782 3.378118 2.860281 2.840852 2.167690 4.095481 1.095536 4.650284 2.150734 3.905843 5.403731 5.109477 6.303382 6.214479 2.800228 3.296456 3.002971 3.923259 4.527015 2.859437 3.859712 2.296389 3.848625 3.171253 2.511707 3.062626 0.000000 4.597908 7.930024 7.011309 9.062456 9.755546 6.000916 7.129407 8.834064 4.476527 3.464205 2.777218 2.155224 5.406947 1.098310 5.513149 2.158225 5.445128 6.577399 6.626143 7.560663 7.612978 2.737603 5.046737 4.633866 5.373204 5.650715 4.169600 4.256186 3.050355 3.744961 2.550846 3.061130 2.509359 1.756281 0.000000 4.810428 8.095339 7.183518 6.016503 7.475791 4.768922 7.067198 6.290696 2.163765 2.866778 2.845220 3.292824 3.469729 4.598723 1.091397 5.535745 4.592499 4.031054 5.838109 5.402236 6.207366 6.917033 4.912873 5.718561 6.262709 7.374870 2.400717 3.244768 3.851420 2.308402 3.858365 2.760174 3.785523 4.620364 5.270334 0.000000 4.960370 7.545779 7.096045 4.427331 6.089692 5.289780 6.686034 4.866817 2.189512 2.771712 3.374315 4.380381 2.912852 5.502593 1.093673 6.700531 4.290875 2.882757 5.286983 4.228633 5.293182 7.932579 5.433478 6.484913 7.270248 8.502888 3.054718 2.556674 3.764724 2.912215 4.159167 4.118486 5.008729 5.310524 5.985853 1.763572 0.000000 4.461209 7.180599 6.359237 4.816242 6.152229 4.049908 6.168454 5.019015 2.180325 3.511012 4.145781 4.612507 2.733564 5.629342 1.093181 6.541898 3.874600 2.979177 4.880479 4.205192 5.051145 7.778877 4.523125 5.671791 6.258888 7.582566 2.533135 3.751602 4.318235 3.850280 5.148855 3.953151 5.316561 5.327724 6.379185 1.765590 1.773732 0.000000 5.672582 9.380577 7.956684 10.656576 11.407578 6.232750 8.403166 10.446467 5.606778 5.142068 4.181885 2.747863 6.737460 2.158367 6.339687 1.096996 6.733294 8.033700 8.010101 9.106042 9.130397 2.158040 5.474649 4.679510 4.758831 4.592892 4.899701 6.109382 5.007480 4.787508 4.360441 3.063061 2.492737 3.055479 2.538722 5.779934 7.070514 6.996221 0.000000 4.391833 8.132557 6.497824 9.823483 10.387163 4.630938 7.077521 9.491636 4.812024 4.772105 4.262996 2.821638 5.749294 2.155988 5.670455 1.096335 5.549055 7.116861 6.781873 8.089445 7.981339 2.161548 3.915632 3.046518 3.028225 3.091596 3.893546 5.852049 4.573645 4.929692 4.768017 2.615430 3.130497 2.469852 3.059698 5.279622 6.565602 6.123008 1.756653 0.000000 4.545568 5.962555 6.005255 2.401192 3.873983 5.098407 5.310302 2.654505 2.764628 3.478964 4.739623 5.759389 2.151822 6.462159 2.641540 7.718077 3.381570 1.080235 3.842140 2.138132 3.398991 8.685075 5.284637 6.579560 7.557610 8.925733 3.721297 3.053802 4.017297 4.684314 5.380125 5.527072 6.621398 5.911551 6.902092 3.700436 2.220095 2.707322 8.334000 7.559346 0.000000 4.550693 2.509961 3.753562 3.902171 2.427759 5.311954 2.640178 2.683191 5.439609 6.071716 7.593060 8.209517 3.924013 8.137846 6.229863 9.145748 3.414778 3.418858 2.150650 2.161279 1.079797 9.508533 5.369589 6.589174 7.671138 8.997138 5.863637 5.966733 5.772898 8.053755 8.087455 7.984758 9.285327 7.150747 8.548761 7.268585 6.299454 6.050499 10.099129 8.919033 4.293166 0.000000 5.867023 9.017140 7.481084 11.737135 12.056104 6.481315 8.152847 11.277872 6.921019 6.569238 6.053261 4.735995 7.656999 3.504449 7.974171 2.184278 7.180327 9.032199 8.207388 9.839577 9.504481 1.093920 5.546998 4.272227 4.169524 3.381381 6.099238 7.574318 6.064331 6.876760 6.185001 4.921870 4.851180 3.788131 3.761062 7.646011 8.785797 8.495008 2.516026 2.496713 9.587573 10.323340 0.000000 4.408753 7.344687 5.970877 10.352431 10.517229 5.454382 6.544981 9.807929 5.843258 5.457008 5.297985 4.257069 6.340211 2.800452 7.108574 2.178629 5.721059 7.686547 6.646603 8.368952 7.943290 1.094219 4.355992 3.186902 3.604228 3.319448 5.122837 6.419190 4.757753 6.268751 5.430893 4.498882 4.737376 2.606805 3.051235 7.003746 7.863724 7.641708 3.076021 2.538620 8.340379 8.717378 1.766792 0.000000 5.717236 8.748556 7.564503 11.180990 11.565205 6.879950 7.997556 10.771641 6.537422 5.815162 5.255997 4.219988 7.278883 2.825549 7.669815 2.175130 6.909146 8.574982 7.932872 9.391474 9.135420 1.095224 5.816600 4.785814 5.143144 4.737191 5.941857 6.689693 5.216169 6.174166 5.105818 4.777105 4.343696 3.200581 2.565968 7.398255 8.310605 8.371590 2.504674 3.075591 9.078699 9.961399 1.769050 1.766578 0.000000 2.452654 5.421452 3.764948 8.709777 8.668440 3.312849 4.468301 8.040898 4.621781 4.779066 5.191526 4.408609 4.722802 3.377042 5.962374 3.324109 3.829274 6.056663 4.642620 6.572071 6.004486 3.202520 2.175982 1.082507 2.124610 2.783579 3.840017 5.743665 4.101633 6.098390 5.669126 4.232360 5.260371 2.543497 4.055093 6.128074 6.799864 6.242392 4.407814 3.011170 6.862315 6.744119 3.737663 2.349244 4.008620 0.000000 3.963465 6.870062 4.761807 9.352190 9.445332 2.605743 5.720734 8.783368 5.348142 6.197172 6.464192 5.458152 5.584398 5.101934 6.121986 4.622845 4.954928 6.814505 5.770073 7.404176 6.984608 5.030510 2.617694 2.088921 1.087678 2.202089 4.312639 7.206238 6.001985 6.996815 7.293917 4.685327 6.124323 4.633423 6.117666 6.121910 7.179742 5.950845 5.379120 3.634412 7.488890 7.725053 5.073991 4.638595 6.097250 3.070949 0.000000 5.543146 7.977775 5.911590 11.519179 11.412391 4.870332 7.020096 10.846106 7.379523 7.875636 7.964221 6.748623 7.619349 5.921674 8.340881 4.951860 6.778260 8.919966 7.452636 9.414663 8.787914 4.655202 4.463322 3.238357 2.126415 1.095650 6.350842 8.928217 7.443481 8.660906 8.572954 6.244993 7.251405 5.567874 6.727071 8.263201 9.367726 8.328272 5.638115 4.170089 9.673913 9.418164 4.243189 4.245337 5.680395 3.583613 2.526351 0.000000 4.858406 7.565702 5.707047 11.070999 11.051580 4.914516 6.655648 10.427903 6.682535 6.851489 6.845595 5.635535 7.025676 4.545664 7.808072 3.562883 6.216161 8.389191 7.005222 8.960054 8.378527 2.973233 4.123218 2.670889 2.152680 1.090128 5.723678 7.898799 6.297026 7.665530 7.288936 5.387005 6.132187 4.230971 5.198980 7.713119 8.754911 8.022566 4.344756 3.067611 9.129972 9.072424 2.671764 2.493583 3.953682 2.498525 3.104131 1.783128 0.000000 5.445847 8.582613 6.575850 11.308398 11.522917 4.883960 7.529557 10.794328 6.689785 7.060830 6.853140 5.482854 7.266782 4.788011 7.524680 3.618483 6.698867 8.625016 7.651857 9.357290 8.960652 3.638017 4.426946 3.196228 2.124367 1.096253 5.626960 8.152869 6.767239 7.472651 7.452706 4.991337 5.809671 4.720348 5.632833 7.249064 8.552176 7.637710 4.114866 2.758011 9.234713 9.743159 3.183230 3.609869 4.704916 3.509668 2.560761 1.753398 1.779390 0.000000 C18H24N2O6 C1 1 C1 1 C1 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4185,-.8432,-.2549;-2.341,-3.303,-1.6165;-.6497,-3.3161,-.263;-5.2037,1.8538,.3805;-5.8138,-.1336,-.2187;.5886,-1.315,1.9571;-1.6073,-2.7648,-.7927;-4.9518,.6964,.0573;-.0995,1.8423,.5523;.3378,2.4894,-.7851;1.5629,3.4099,-.6765;2.8444,2.7373,-.1614;-1.2076,.8453,.2716;3.3753,1.6216,-1.0673;-.4909,2.8853,1.6062;4.6946,1.0183,-.576;-.8994,-.4713,-.0978;-2.5533,1.2064,.3182;-1.9185,-1.381,-.412;-3.5424,.2829,-.0048;-3.2545,-1.017,-.3855;5.2773,-.0064,-1.5515;1.1086,-1.2953,.8635;2.4627,-1.6863,.4906;3.3527,-2.0465,1.4255;4.7591,-2.4429,1.1524;.7483,1.2816,.9485;-.5106,3.062,-1.1774;.5382,1.6943,-1.5094;1.3217,4.2627,-.0339;1.7594,3.8256,-1.6721;2.6808,2.3395,.8475;3.6196,3.5062,-.0592;2.6321,.8213,-1.1529;3.5167,2.0222,-2.0802;.3905,3.4496,1.9156;-1.2225,3.5999,1.2186;-.9121,2.408,2.4949;5.4231,1.8227,-.4155;4.5325,.5473,.4007;-2.8393,2.2081,.6041;-4.0295,-1.7261,-.6355;6.2008,-.4491,-1.167;4.5705,-.8207,-1.7375;5.5054,.4603,-2.5157;2.7138,-1.6512,-.5618;3.0382,-2.0425,2.4668;4.9624,-3.426,1.5914;4.9835,-2.4706,.086;5.4437,-1.7407,1.6422; 0.2893769 0.1307889 0.1016125 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.56D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.83D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 730 731 731 731 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45142335301 -1261.45142335 1 1.256381142695e+03 -7.871603894240e+03 2.889067824009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15489 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 3.56D+02 6.93D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 9.41D+01 2.34D+00. 150 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 5.84D-01 6.41D-02. 150 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 3.28D-03 5.02D-03. 150 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 1.13D-05 2.68D-04. 123 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 2.17D-08 1.82D-05. 44 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 3.27D-11 5.88D-07. 3 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 4.29D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 920 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.739 -33.099 388.889 27.337 26.985 297.405 463.351 -24.472 404.610 34.825 31.416 316.808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT132282.900S Tue Oct 8 19:20:37 2024 -19.19854 -19.18839 -19.18739 -19.18388 -19.18359 -19.13518 -14.58283 -14.57863 -10.32885 -10.28729 -10.26647 -10.25974 -10.22840 -10.21951 -10.21841 -10.20449 -10.18504 -10.18478 -10.16708 -10.16175 -10.15570 -10.15536 -10.15317 -10.15255 -10.15018 -10.14724 -1.26490 -1.26022 -1.13941 -1.08980 -1.08508 -1.05352 -0.92570 -0.85579 -0.84481 -0.82094 -0.80205 -0.77950 -0.75400 -0.74751 -0.73530 -0.71173 -0.69483 -0.66960 -0.65127 -0.63733 -0.61145 -0.60136 -0.58669 -0.57345 -0.57152 -0.56656 -0.56251 -0.55567 -0.55375 -0.54599 -0.54059 -0.53360 -0.51998 -0.51649 -0.48180 -0.47249 -0.46526 -0.45827 -0.45351 -0.44458 -0.43465 -0.43000 -0.42261 -0.41494 -0.41342 -0.40581 -0.40262 -0.39096 -0.38943 -0.38332 -0.37351 -0.36619 -0.35995 -0.35944 -0.35370 -0.34681 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1.80429 1.81454 1.82904 1.83338 1.84532 1.84898 1.85321 1.85754 1.86256 1.87495 1.88314 1.88604 1.89600 1.89960 1.91099 1.91841 1.92699 1.94844 1.95926 1.97586 1.98645 1.98984 1.99763 2.00783 2.02753 2.03364 2.03914 2.04505 2.05007 2.06619 2.07069 2.07875 2.09165 2.10279 2.10803 2.12189 2.12711 2.14865 2.15987 2.17072 2.18379 2.19363 2.20306 2.20537 2.21857 2.22905 2.24009 2.24734 2.25241 2.25867 2.27325 2.28397 2.29187 2.29646 2.31109 2.32683 2.34441 2.34730 2.35752 2.35924 2.36491 2.37011 2.39975 2.41374 2.41665 2.42513 2.43500 2.44944 2.45674 2.46518 2.47611 2.48282 2.49366 2.50022 2.51945 2.53289 2.53956 2.54985 2.56089 2.56646 2.57334 2.57348 2.58360 2.59398 2.59843 2.61448 2.62505 2.63459 2.63797 2.64652 2.65776 2.66559 2.67083 2.67330 2.68377 2.68546 2.69732 2.70828 2.70923 2.71890 2.73387 2.74200 2.74559 2.74777 2.75149 2.75608 2.76131 2.77545 2.78448 2.78677 2.79831 2.80238 2.80835 2.81072 2.82207 2.82732 2.83912 2.84514 2.84947 2.85293 2.85614 2.86801 2.87134 2.87905 2.88396 2.90410 2.90907 2.91567 2.92253 2.93596 2.94275 2.95376 2.97150 2.97631 2.98500 3.00758 3.01998 3.02564 3.03121 3.04003 3.05020 3.06298 3.07974 3.09801 3.10591 3.11746 3.12099 3.13785 3.17806 3.18839 3.19637 3.21377 3.24972 3.25723 3.26799 3.26912 3.28091 3.29440 3.32856 3.33225 3.34492 3.34924 3.35420 3.38544 3.39435 3.41527 3.46856 3.47285 3.49941 3.53763 3.54824 3.56791 3.59177 3.61643 3.62943 3.67527 3.68409 3.71412 3.75506 3.77389 3.79541 3.79906 3.80629 3.80983 3.81629 3.82022 3.82643 3.83582 3.84985 3.86213 3.86489 3.86837 3.87784 3.89075 3.91784 3.94525 4.04346 4.08581 4.11745 4.13083 4.15503 4.19481 4.21647 4.23649 4.27913 4.34485 4.39825 4.41847 4.43036 4.50992 4.52927 4.69918 4.73647 4.83518 4.97233 4.99637 5.02654 5.05689 5.07869 5.09458 5.11937 5.15777 5.17928 5.24009 5.26955 5.44418 5.66148 5.73465 5.75441 5.92799 6.22750 6.23524 23.52960 23.77468 23.85578 23.88015 23.88652 23.89756 23.90649 23.92139 23.95203 23.96145 23.96993 23.97803 23.99821 24.00596 24.02574 24.07084 24.14783 24.22563 35.36929 35.40165 49.86968 49.87711 49.95514 49.97957 49.97990 50.02352 1-A. 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 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.105565 -0.060957 -0.021151 -0.100748 -0.063087 -0.234634 -0.149609 -0.094338 0.690178 -0.440400 -0.601817 -0.186495 0.804847 -0.068006 -0.585003 -0.152397 0.149128 -0.214937 -0.024063 -0.696074 0.012205 -0.712860 -0.968864 0.667114 -0.222222 -0.713419 0.147211 0.161271 0.152239 0.163172 0.157431 0.142891 0.143530 0.125257 0.134625 0.171517 0.167517 0.166622 0.136463 0.138638 0.199722 0.212705 0.152280 0.148365 0.144191 0.180921 0.188158 0.182601 0.171344 0.193373 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C 0.105565 -0.060957 -0.021151 -0.100748 -0.063087 -0.234634 -0.149609 -0.094338 0.837389 -0.126889 -0.281214 0.099926 0.804847 0.191876 -0.079347 0.122704 0.149128 -0.015215 -0.024063 -0.696074 0.224910 -0.268024 -0.968864 0.848035 -0.034064 -0.166102 0.00000 3.62464703e+00 1.64054508e+00 7.71790842e-02 4.64739300e+02 -3.30987437e+01 3.88889068e+02 2.73374060e+01 2.69850631e+01 2.97404711e+02 -6.2585 -3.6397 -0.0003 0.0005 0.0011 7.2594 20.2387 23.3159 28.7507 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1087 23.1948 28.6443 31.9150 44.7804 47.4994 60.4012 73.3945 86.9878 103.8574 122.8733 124.4215 137.9980 149.4900 152.8037 162.2349 165.8766 195.1936 202.0398 207.2502 218.1208 244.1514 250.5290 263.7940 277.6124 298.4921 307.5075 323.4036 350.0729 356.6981 379.6555 402.7080 409.9384 425.4951 441.7067 476.5301 507.1877 520.4440 539.5320 563.8587 614.4292 664.3261 695.5737 705.1465 715.1082 734.3546 745.4520 757.4298 770.1317 798.5711 810.3263 829.0454 834.7235 849.7348 862.2097 887.7620 907.6837 920.1909 924.7137 932.8482 944.9749 946.5958 948.7717 966.4394 977.6018 989.0634 1022.7106 1054.7571 1058.4481 1074.1786 1077.1158 1089.9373 1104.2933 1109.1342 1126.4289 1144.8631 1153.8121 1155.2260 1201.1368 1226.2609 1230.5328 1243.1373 1272.6946 1281.7808 1300.6951 1313.4142 1323.4281 1331.9088 1333.9965 1341.0000 1343.4461 1346.0118 1360.3555 1368.1198 1378.2798 1384.0852 1392.1399 1402.8804 1403.3859 1407.2644 1417.0928 1445.0919 1451.7154 1459.3042 1468.0226 1473.5722 1475.3568 1479.1524 1480.0246 1485.2186 1490.4459 1491.4484 1499.3525 1499.8757 1512.6654 1529.2666 1624.3236 1640.2965 1677.3458 1725.1671 2994.0855 3002.7125 3005.5545 3008.3314 3015.4767 3019.4301 3021.2320 3028.3823 3030.7827 3034.3691 3044.7451 3053.5862 3063.7445 3063.8701 3074.4833 3082.3040 3083.5214 3098.2169 3108.6658 3124.0629 3152.9788 3204.2973 3235.4858 3241.2712 4.3424 11.4326 5.9860 5.5786 4.3778 4.2353 5.1045 4.7339 5.4048 1.9254 3.4295 2.6433 3.5911 6.1410 2.9777 3.9478 3.5581 3.3874 1.8743 2.2121 2.2166 2.4830 2.3649 1.1685 4.2545 1.4843 5.2928 5.1962 7.8679 7.1174 2.9026 4.6164 2.5479 4.8114 2.7710 3.6285 3.6889 4.6620 5.7082 5.0879 4.1503 4.6358 3.0140 4.6824 8.4355 1.2743 4.8233 1.5593 5.4403 2.6498 5.4246 1.9747 5.2515 2.1607 2.8129 1.9466 1.9208 1.6615 2.0843 2.0795 5.9868 1.5272 2.0044 4.8332 1.4351 1.0915 2.3537 1.6678 2.2930 1.6162 2.1195 1.8357 1.9503 2.6211 1.8848 2.0135 2.7149 2.2909 2.9115 1.5175 1.8585 1.7319 1.6628 1.4920 1.2761 1.2453 1.3484 1.1787 1.5816 3.9321 3.5429 1.2651 1.4682 13.1867 1.3798 1.3966 1.2319 1.4438 1.3348 1.4014 1.5735 3.2091 1.0511 1.0941 1.0721 1.0852 2.4542 1.0410 1.1318 1.1139 1.0627 1.0927 1.1021 1.0891 9.6145 7.0847 6.8998 8.5586 5.9804 9.2154 1.0657 1.0603 1.0632 1.0656 1.0374 1.0392 1.0681 1.0792 1.0464 1.0935 1.0989 1.1019 1.0974 1.0979 1.1016 1.1017 1.0906 1.0966 1.0995 1.0995 1.0911 1.0913 1.0916 1.0937 0.0010 0.0036 0.0029 0.0033 0.0052 0.0056 0.0110 0.0150 0.0241 0.0122 0.0305 0.0241 0.0403 0.0809 0.0410 0.0612 0.0577 0.0760 0.0451 0.0560 0.0621 0.0872 0.0875 0.0479 0.1932 0.0779 0.2949 0.3202 0.5681 0.5335 0.2465 0.4411 0.2523 0.5132 0.3185 0.4855 0.5591 0.7440 0.9790 0.9531 0.9231 1.2054 0.8592 1.3718 2.5416 0.4049 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6184,.7215,-.2673;1.8462,3.4714,-1.6398;.1582,3.3008,-.293;5.2738,-1.3049,.4131;5.654,.7344,-.2011;-.8522,1.1889,1.9399;1.1754,2.8591,-.8142;4.8919,-.187,.0788;.2014,-1.8797,.5654;-.1521,-2.5839,-.768;-1.2636,-3.6383,-.656;-2.6164,-3.1135,-.1517;1.1888,-.7641,.2802;-3.2679,-2.074,-1.0694;.7052,-2.8619,1.6298;-4.6502,-1.6225,-.5884;.7329,.5051,-.1019;2.5668,-.9675,.335;1.6419,1.5235,-.4201;3.4447,.061,.0077;3.0108,1.316,-.3854;-5.3423,-.6798,-1.575;-1.3613,1.1003,.8445;-2.7495,1.3298,.463;-3.6795,1.5928,1.3914;-5.1209,1.8225,1.1094;-.7071,-1.4171,.9534;.7585,-3.0582,-1.152;-.4392,-1.8231,-1.5;-.929,-4.4524,-.005;-1.4061,-4.0822,-1.6487;-2.5046,-2.6913,.8543;-3.2985,-3.9657,-.0458;-2.6213,-1.1942,-1.1591;-3.3574,-2.4965,-2.0792;-.1069,-3.5214,1.9408;1.516,-3.4908,1.2513;1.0644,-2.332,2.516;-5.282,-2.504,-.4236;-4.5481,-1.1279,.3847;2.9649,-1.9272,.6308;3.7002,2.1075,-.6387;-6.3124,-.3432,-1.1979;-4.733,.2089,-1.7654;-5.5105,-1.1776,-2.536;-2.9899,1.2573,-.59;-3.3717,1.6337,2.4338;-5.4381,2.7791,1.539;-5.3419,1.8153,.0419;-5.7225,1.0501,1.6027; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction meptyl-dinocap CONF1423 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2464.7434380577 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609483672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.939449 0.000000 2.693754 2.166182 0.000000 6.267925 6.227028 6.919565 0.000000 6.272704 4.905117 6.066153 2.163497 0.000000 2.268227 5.030422 3.235232 6.788044 6.864416 0.000000 2.843536 1.227420 1.225295 5.970121 4.994807 3.805964 0.000000 5.595340 5.060983 5.891559 1.227748 1.228082 6.192782 4.887588 0.000000 2.851698 6.016863 5.251359 5.107094 6.095223 3.523604 5.030757 5.010227 0.000000 3.375442 6.435749 5.911936 5.698309 6.711402 4.696385 5.602683 5.648321 1.548739 0.000000 4.424480 7.822184 7.092609 7.023213 8.196422 5.496389 6.941937 7.095196 2.594410 1.536214 0.000000 4.325896 8.092603 6.990147 8.114525 9.121893 5.098824 7.105558 8.061777 3.158601 2.594858 1.536205 0.000000 2.402633 4.696599 4.232514 4.122811 4.734501 3.276311 3.784918 3.753216 1.516833 2.491569 3.892535 4.492847 0.000000 3.934221 7.565035 6.420978 8.703410 9.393660 5.053458 6.644006 8.453440 3.840103 3.171595 2.575899 1.532073 4.837223 0.000000 4.265244 7.218244 6.478868 4.977597 6.385626 4.350959 6.238946 5.204698 1.533447 2.561560 3.115163 3.777613 2.540886 4.867451 0.000000 4.674748 8.322011 6.888161 9.979447 10.577397 5.359181 7.353429 9.672482 4.993569 4.603204 3.941739 2.559328 5.965289 1.531667 5.927658 0.000000 1.378423 3.521813 2.860522 4.915414 4.927434 2.673748 2.498866 4.220050 2.532858 3.281541 4.632639 4.931022 1.401720 4.857344 3.786393 5.808696 0.000000 3.655302 4.911558 4.941119 2.729025 3.565773 4.349165 4.230855 2.465920 2.545630 3.349856 4.773638 5.631002 1.394074 6.102488 2.954770 7.305277 2.392284 0.000000 2.403210 2.307296 2.318726 4.678081 4.094760 3.449960 1.468621 3.706306 3.824699 4.495522 5.928098 6.301398 2.434948 6.121236 4.930683 7.036795 1.401677 2.762416 0.000000 4.125522 4.110945 4.624627 2.318602 2.319098 4.844368 3.695177 1.470040 3.820485 4.531411 6.024430 6.843970 2.417469 7.125765 4.321965 8.289524 2.750071 1.391298 2.360415 0.000000 3.679397 2.752391 3.476377 3.553572 2.712687 4.510575 2.435948 2.452119 4.359944 5.035763 6.548979 7.165242 2.844218 7.168078 5.179919 8.207712 2.434472 2.435287 1.384915 1.384793 0.000000 5.097954 8.301207 6.909700 10.818692 11.171632 6.000627 7.455352 10.378615 6.062508 5.587016 5.121820 3.921637 6.789943 2.549994 7.183660 1.530084 6.362510 8.141555 7.413999 8.959011 8.670174 0.000000 1.389785 4.699058 2.905954 7.070735 7.102160 1.211169 3.504114 6.430014 3.376518 4.199445 4.971552 4.508274 3.208938 4.168245 4.537276 4.503771 2.373904 4.468284 3.285953 4.987691 4.546838 4.987115 0.000000 2.333479 5.488935 3.593201 8.444967 8.450680 2.408518 4.401649 7.799923 4.361162 4.855762 5.304959 4.487618 4.464064 3.768610 5.555840 3.665235 3.623018 5.792885 4.483547 6.339127 5.822436 3.861914 1.457876 0.000000 3.589040 6.576510 4.525746 9.461282 9.507212 2.908257 5.480681 8.852082 5.272848 5.877944 6.115054 5.065680 5.521794 4.435103 6.255235 3.898698 4.783561 6.832882 5.621777 7.417191 6.927743 4.090127 2.432282 1.340166 0.000000 4.835298 7.669227 5.658700 10.877244 10.908653 4.394649 6.664644 10.264261 6.506096 6.901369 6.914895 5.676852 6.869465 4.833504 7.493860 3.869312 6.121213 8.214896 6.940070 8.813882 8.283399 3.676478 3.837492 2.506788 1.486516 0.000000 2.464119 6.094382 4.955898 6.006334 6.813650 2.790211 4.995415 5.798878 1.090922 2.152336 2.798931 2.782898 2.115197 3.328755 2.130689 4.238754 2.623428 3.362040 4.006478 4.507392 4.804690 5.331150 2.603323 3.457926 4.252834 5.477241 0.000000 4.118805 6.637493 6.444763 5.090355 6.265348 5.494664 5.941582 5.181107 2.156009 1.096153 2.161300 3.520424 2.738437 4.145709 2.789196 5.624272 3.714897 3.138827 4.723127 4.276708 4.979379 6.561595 5.076656 5.845366 6.913488 7.968757 3.045298 0.000000 2.833163 5.768374 5.297955 6.047019 6.734616 4.590784 5.000044 5.795663 2.163177 1.094052 2.164915 2.867635 2.634516 2.872256 3.490594 4.313226 2.957871 3.624275 4.086190 4.572466 4.795699 5.035180 3.859185 4.373976 5.525255 6.482078 2.501154 1.755226 0.000000 5.189873 8.553356 7.834335 6.968187 8.383133 5.967625 7.651204 7.216845 2.867349 2.162647 1.094751 2.159062 4.262564 3.501465 2.805851 4.711285 5.229537 4.947760 6.518662 6.284884 6.995749 6.014533 5.633953 6.080057 6.786771 7.628092 3.190742 2.471160 3.063937 0.000000 5.060061 8.223946 7.667668 7.522342 8.668374 6.400675 7.452632 7.604059 3.512432 2.143195 1.096651 2.155006 4.632875 2.799018 4.086005 4.206919 5.292545 5.424068 6.497951 6.590909 7.088389 5.203315 5.751194 5.962635 6.827576 7.501386 3.789750 2.445550 2.461769 1.751128 0.000000 4.057475 7.945298 6.656694 7.913242 8.911295 4.354834 6.865306 7.847293 2.839798 2.859606 2.172102 1.096720 4.205254 2.159678 3.306553 2.797737 4.648913 5.381431 6.048294 6.609466 6.929209 4.242673 3.960262 4.047494 4.474668 5.223413 2.205469 3.847978 3.249914 2.514443 3.066921 0.000000 5.403943 9.182532 8.050605 8.987450 10.112482 6.041301 8.196593 9.020876 4.119982 3.511537 2.149491 1.096659 5.521945 2.151155 4.478344 2.759051 6.020262 6.598172 7.394549 7.854141 8.235208 4.160903 5.496410 5.348165 5.753980 6.177277 3.769479 4.301852 3.857580 2.419310 2.482707 1.750614 0.000000 2.911500 6.477382 5.355401 8.050860 8.550876 4.290943 5.564396 7.680782 3.378118 2.860281 2.840852 2.167690 4.095481 1.095536 4.650284 2.150734 3.905843 5.403731 5.109477 6.303382 6.214479 2.800228 3.296456 3.002971 3.923259 4.527015 2.859437 3.859712 2.296389 3.848625 3.171253 2.511707 3.062626 0.000000 4.597908 7.930024 7.011309 9.062456 9.755546 6.000916 7.129407 8.834064 4.476527 3.464205 2.777218 2.155224 5.406947 1.098310 5.513149 2.158225 5.445128 6.577399 6.626143 7.560663 7.612978 2.737603 5.046737 4.633866 5.373204 5.650715 4.169600 4.256186 3.050355 3.744961 2.550846 3.061130 2.509359 1.756281 0.000000 4.810428 8.095339 7.183518 6.016503 7.475791 4.768922 7.067198 6.290696 2.163765 2.866778 2.845220 3.292824 3.469729 4.598723 1.091397 5.535745 4.592499 4.031054 5.838109 5.402236 6.207366 6.917033 4.912873 5.718561 6.262709 7.374870 2.400717 3.244768 3.851420 2.308402 3.858365 2.760174 3.785523 4.620364 5.270334 0.000000 4.960370 7.545779 7.096045 4.427331 6.089692 5.289780 6.686034 4.866817 2.189512 2.771712 3.374315 4.380381 2.912852 5.502593 1.093673 6.700531 4.290875 2.882757 5.286983 4.228633 5.293182 7.932579 5.433478 6.484913 7.270248 8.502888 3.054718 2.556674 3.764724 2.912215 4.159167 4.118486 5.008729 5.310524 5.985853 1.763572 0.000000 4.461209 7.180599 6.359237 4.816242 6.152229 4.049908 6.168454 5.019015 2.180325 3.511012 4.145781 4.612507 2.733564 5.629342 1.093181 6.541898 3.874600 2.979177 4.880479 4.205192 5.051145 7.778877 4.523125 5.671791 6.258888 7.582566 2.533135 3.751602 4.318235 3.850280 5.148855 3.953151 5.316561 5.327724 6.379185 1.765590 1.773732 0.000000 5.672582 9.380577 7.956684 10.656576 11.407578 6.232750 8.403166 10.446467 5.606778 5.142068 4.181885 2.747863 6.737460 2.158367 6.339687 1.096996 6.733294 8.033700 8.010101 9.106042 9.130397 2.158040 5.474649 4.679510 4.758831 4.592892 4.899701 6.109382 5.007480 4.787508 4.360441 3.063061 2.492737 3.055479 2.538722 5.779934 7.070514 6.996221 0.000000 4.391833 8.132557 6.497824 9.823483 10.387163 4.630938 7.077521 9.491636 4.812024 4.772105 4.262996 2.821638 5.749294 2.155988 5.670455 1.096335 5.549055 7.116861 6.781873 8.089445 7.981339 2.161548 3.915632 3.046518 3.028225 3.091596 3.893546 5.852049 4.573645 4.929692 4.768017 2.615430 3.130497 2.469852 3.059698 5.279622 6.565602 6.123008 1.756653 0.000000 4.545568 5.962555 6.005255 2.401192 3.873983 5.098407 5.310302 2.654505 2.764628 3.478964 4.739623 5.759389 2.151822 6.462159 2.641540 7.718077 3.381570 1.080235 3.842140 2.138132 3.398991 8.685075 5.284637 6.579560 7.557610 8.925733 3.721297 3.053802 4.017297 4.684314 5.380125 5.527072 6.621398 5.911551 6.902092 3.700436 2.220095 2.707322 8.334000 7.559346 0.000000 4.550693 2.509961 3.753562 3.902171 2.427759 5.311954 2.640178 2.683191 5.439609 6.071716 7.593060 8.209517 3.924013 8.137846 6.229863 9.145748 3.414778 3.418858 2.150650 2.161279 1.079797 9.508533 5.369589 6.589174 7.671138 8.997138 5.863637 5.966733 5.772898 8.053755 8.087455 7.984758 9.285327 7.150747 8.548761 7.268585 6.299454 6.050499 10.099129 8.919033 4.293166 0.000000 5.867023 9.017140 7.481084 11.737135 12.056104 6.481315 8.152847 11.277872 6.921019 6.569238 6.053261 4.735995 7.656999 3.504449 7.974171 2.184278 7.180327 9.032199 8.207388 9.839577 9.504481 1.093920 5.546998 4.272227 4.169524 3.381381 6.099238 7.574318 6.064331 6.876760 6.185001 4.921870 4.851180 3.788131 3.761062 7.646011 8.785797 8.495008 2.516026 2.496713 9.587573 10.323340 0.000000 4.408753 7.344687 5.970877 10.352431 10.517229 5.454382 6.544981 9.807929 5.843258 5.457008 5.297985 4.257069 6.340211 2.800452 7.108574 2.178629 5.721059 7.686547 6.646603 8.368952 7.943290 1.094219 4.355992 3.186902 3.604228 3.319448 5.122837 6.419190 4.757753 6.268751 5.430893 4.498882 4.737376 2.606805 3.051235 7.003746 7.863724 7.641708 3.076021 2.538620 8.340379 8.717378 1.766792 0.000000 5.717236 8.748556 7.564503 11.180990 11.565205 6.879950 7.997556 10.771641 6.537422 5.815162 5.255997 4.219988 7.278883 2.825549 7.669815 2.175130 6.909146 8.574982 7.932872 9.391474 9.135420 1.095224 5.816600 4.785814 5.143144 4.737191 5.941857 6.689693 5.216169 6.174166 5.105818 4.777105 4.343696 3.200581 2.565968 7.398255 8.310605 8.371590 2.504674 3.075591 9.078699 9.961399 1.769050 1.766578 0.000000 2.452654 5.421452 3.764948 8.709777 8.668440 3.312849 4.468301 8.040898 4.621781 4.779066 5.191526 4.408609 4.722802 3.377042 5.962374 3.324109 3.829274 6.056663 4.642620 6.572071 6.004486 3.202520 2.175982 1.082507 2.124610 2.783579 3.840017 5.743665 4.101633 6.098390 5.669126 4.232360 5.260371 2.543497 4.055093 6.128074 6.799864 6.242392 4.407814 3.011170 6.862315 6.744119 3.737663 2.349244 4.008620 0.000000 3.963465 6.870062 4.761807 9.352190 9.445332 2.605743 5.720734 8.783368 5.348142 6.197172 6.464192 5.458152 5.584398 5.101934 6.121986 4.622845 4.954928 6.814505 5.770073 7.404176 6.984608 5.030510 2.617694 2.088921 1.087678 2.202089 4.312639 7.206238 6.001985 6.996815 7.293917 4.685327 6.124323 4.633423 6.117666 6.121910 7.179742 5.950845 5.379120 3.634412 7.488890 7.725053 5.073991 4.638595 6.097250 3.070949 0.000000 5.543146 7.977775 5.911590 11.519179 11.412391 4.870332 7.020096 10.846106 7.379523 7.875636 7.964221 6.748623 7.619349 5.921674 8.340881 4.951860 6.778260 8.919966 7.452636 9.414663 8.787914 4.655202 4.463322 3.238357 2.126415 1.095650 6.350842 8.928217 7.443481 8.660906 8.572954 6.244993 7.251405 5.567874 6.727071 8.263201 9.367726 8.328272 5.638115 4.170089 9.673913 9.418164 4.243189 4.245337 5.680395 3.583613 2.526351 0.000000 4.858406 7.565702 5.707047 11.070999 11.051580 4.914516 6.655648 10.427903 6.682535 6.851489 6.845595 5.635535 7.025676 4.545664 7.808072 3.562883 6.216161 8.389191 7.005222 8.960054 8.378527 2.973233 4.123218 2.670889 2.152680 1.090128 5.723678 7.898799 6.297026 7.665530 7.288936 5.387005 6.132187 4.230971 5.198980 7.713119 8.754911 8.022566 4.344756 3.067611 9.129972 9.072424 2.671764 2.493583 3.953682 2.498525 3.104131 1.783128 0.000000 5.445847 8.582613 6.575850 11.308398 11.522917 4.883960 7.529557 10.794328 6.689785 7.060830 6.853140 5.482854 7.266782 4.788011 7.524680 3.618483 6.698867 8.625016 7.651857 9.357290 8.960652 3.638017 4.426946 3.196228 2.124367 1.096253 5.626960 8.152869 6.767239 7.472651 7.452706 4.991337 5.809671 4.720348 5.632833 7.249064 8.552176 7.637710 4.114866 2.758011 9.234713 9.743159 3.183230 3.609869 4.704916 3.509668 2.560761 1.753398 1.779390 0.000000 C18H24N2O6 C1 1 C1 1 C1 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4185,-.8432,-.2549;-2.341,-3.303,-1.6165;-.6497,-3.3161,-.263;-5.2037,1.8538,.3805;-5.8138,-.1336,-.2187;.5886,-1.315,1.9571;-1.6073,-2.7648,-.7927;-4.9518,.6964,.0573;-.0995,1.8423,.5523;.3378,2.4894,-.7851;1.5629,3.4099,-.6765;2.8444,2.7373,-.1614;-1.2076,.8453,.2716;3.3753,1.6216,-1.0673;-.4909,2.8853,1.6062;4.6946,1.0183,-.576;-.8994,-.4713,-.0978;-2.5533,1.2064,.3182;-1.9185,-1.381,-.412;-3.5424,.2829,-.0048;-3.2545,-1.017,-.3855;5.2773,-.0064,-1.5515;1.1086,-1.2953,.8635;2.4627,-1.6863,.4906;3.3527,-2.0465,1.4255;4.7591,-2.4429,1.1524;.7483,1.2816,.9485;-.5106,3.062,-1.1774;.5382,1.6943,-1.5094;1.3217,4.2627,-.0339;1.7594,3.8256,-1.6721;2.6808,2.3395,.8475;3.6196,3.5062,-.0592;2.6321,.8213,-1.1529;3.5167,2.0222,-2.0802;.3905,3.4496,1.9156;-1.2225,3.5999,1.2186;-.9121,2.408,2.4949;5.4231,1.8227,-.4155;4.5325,.5473,.4007;-2.8393,2.2081,.6041;-4.0295,-1.7261,-.6355;6.2008,-.4491,-1.167;4.5705,-.8207,-1.7375;5.5054,.4603,-2.5157;2.7138,-1.6512,-.5618;3.0382,-2.0425,2.4668;4.9624,-3.426,1.5914;4.9835,-2.4706,.086;5.4437,-1.7407,1.6422; 0.2893769 0.1307889 0.1016125 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.56D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.83D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 730 731 731 731 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45142335277 -1261.45142335 1 1.256381143254e+03 -7.871603893910e+03 2.889067823120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.03364 2.03914 2.04505 2.05007 2.06619 2.07069 2.07875 2.09165 2.10279 2.10803 2.12189 2.12711 2.14865 2.15987 2.17072 2.18379 2.19363 2.20306 2.20537 2.21857 2.22905 2.24009 2.24734 2.25241 2.25867 2.27325 2.28397 2.29187 2.29646 2.31109 2.32683 2.34441 2.34730 2.35752 2.35924 2.36491 2.37011 2.39975 2.41374 2.41665 2.42513 2.43500 2.44944 2.45674 2.46518 2.47611 2.48282 2.49366 2.50022 2.51945 2.53289 2.53956 2.54985 2.56089 2.56646 2.57334 2.57348 2.58360 2.59398 2.59843 2.61448 2.62505 2.63459 2.63797 2.64652 2.65776 2.66559 2.67083 2.67330 2.68377 2.68546 2.69732 2.70828 2.70923 2.71890 2.73387 2.74200 2.74559 2.74777 2.75149 2.75608 2.76131 2.77545 2.78448 2.78677 2.79831 2.80238 2.80835 2.81072 2.82207 2.82732 2.83912 2.84514 2.84947 2.85293 2.85614 2.86801 2.87134 2.87905 2.88396 2.90410 2.90907 2.91567 2.92253 2.93596 2.94275 2.95376 2.97150 2.97631 2.98500 3.00758 3.01998 3.02564 3.03121 3.04003 3.05020 3.06298 3.07974 3.09801 3.10591 3.11746 3.12099 3.13785 3.17806 3.18839 3.19637 3.21377 3.24972 3.25723 3.26799 3.26912 3.28091 3.29440 3.32856 3.33225 3.34492 3.34924 3.35420 3.38544 3.39435 3.41527 3.46856 3.47285 3.49941 3.53763 3.54824 3.56791 3.59177 3.61643 3.62943 3.67527 3.68409 3.71412 3.75506 3.77389 3.79541 3.79906 3.80629 3.80983 3.81629 3.82022 3.82643 3.83582 3.84985 3.86213 3.86489 3.86837 3.87784 3.89075 3.91784 3.94525 4.04346 4.08581 4.11745 4.13083 4.15503 4.19481 4.21647 4.23649 4.27913 4.34485 4.39825 4.41847 4.43036 4.50992 4.52927 4.69918 4.73647 4.83518 4.97233 4.99637 5.02654 5.05689 5.07869 5.09458 5.11937 5.15777 5.17928 5.24009 5.26955 5.44418 5.66148 5.73465 5.75441 5.92799 6.22750 6.23524 23.52960 23.77468 23.85578 23.88015 23.88652 23.89756 23.90649 23.92139 23.95203 23.96145 23.96993 23.97803 23.99821 24.00596 24.02574 24.07084 24.14783 24.22563 35.36929 35.40165 49.86968 49.87711 49.95514 49.97957 49.97990 50.02352 1-A. 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 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.105565 -0.060957 -0.021151 -0.100748 -0.063087 -0.234634 -0.149609 -0.094338 0.690178 -0.440400 -0.601817 -0.186495 0.804847 -0.068006 -0.585003 -0.152397 0.149128 -0.214937 -0.024063 -0.696074 0.012205 -0.712860 -0.968864 0.667114 -0.222222 -0.713419 0.147211 0.161271 0.152239 0.163172 0.157431 0.142891 0.143530 0.125257 0.134625 0.171517 0.167517 0.166622 0.136463 0.138638 0.199722 0.212705 0.152280 0.148365 0.144191 0.180921 0.188158 0.182601 0.171344 0.193373 -0.00000 9.2129 4.1699 0.1962 10.1146 -174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425 -6.5700 0.1414 6.4286 -6.5803 2.6199 -4.9425 321.8137 49.9890 -3.9460 44.7946 -91.5432 34.2414 0.8386 6.8399 26.4468 2.3728 -10873.7791 -4129.9271 -1062.2321 67.6764 156.4682 -115.5278 -87.5574 29.9093 0.5016 -2219.1340 -1686.3874 -848.6144 -132.7685 -3.9637 -55.9023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction meptyl-dinocapCONF1423 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4514234 RMSD=2.887e-09 Dipole=-3.4120748,-2.0462457,0.077724 Quadrupole=-3.6770445,-1.0230928,4.7001373,-5.3691632,-2.354079,3.4481291 PG=C01 [X(C18H24N2O6)] 0 -0.6183549554 0.7215330826 -0.2673319634 0 1.8461803413 3.4713571756 -1.6398450226 0 0.1582074629 3.3007968277 -0.2929965548 0 5.2737927035 -1.3049176194 0.4130918996 0 5.6539853007 0.7344399136 -0.201069207 0 -0.8521687698 1.1888893407 1.939874813 0 1.1753694759 2.859102386 -0.8141837775 0 4.8918717132 -0.1869878346 0.0788230747 0 0.2014378917 -1.8797482623 0.565407286 0 -0.1520880709 -2.5838543275 -0.7679513941 0 -1.2636046248 -3.6383497967 -0.6560406079 0 -2.616420034 -3.1135330047 -0.1516767136 0 1.1887652787 -0.7641233016 0.2801938812 0 -3.2678837148 -2.0739693966 -1.069363549 0 0.7052315395 -2.8619391826 1.6298100428 0 -4.6501999177 -1.6224886296 -0.5883520277 0 0.7328884753 0.5051178842 -0.1019331064 0 2.5668258356 -0.967549138 0.3350441596 0 1.6419432003 1.5234802674 -0.420141238 0 3.4446519524 0.0610404938 0.0077281372 0 3.0107849615 1.3159871823 -0.3853607983 0 -5.3422651851 -0.6797984657 -1.5750315451 0 -1.3612580728 1.1003493912 0.8444664049 0 -2.7495014911 1.3297995955 0.4629749974 0 -3.6795220145 1.5928388087 1.3913705989 0 -5.1208736698 1.8224617449 1.1093999958 0 -0.7071348307 -1.4170979572 0.9534299739 0 0.7584507786 -3.0582013665 -1.1519628737 0 -0.4391864903 -1.823137033 -1.4999571846 0 -0.9289665319 -4.4523915869 -0.0050163944 0 -1.4061480591 -4.0821568964 -1.6486931954 0 -2.5045577228 -2.691279326 0.8542973551 0 -3.2984739495 -3.9657342348 -0.0457638516 0 -2.6212925291 -1.1941565714 -1.1590745207 0 -3.3573583934 -2.4965109537 -2.0791844881 0 -0.1068659565 -3.521433614 1.9407967419 0 1.5160328888 -3.4907711956 1.2512715183 0 1.0643698856 -2.3320160643 2.5159506466 0 -5.2819943108 -2.5040247927 -0.4236393625 0 -4.5480550331 -1.1279136399 0.3847418656 0 2.9648847861 -1.9272277224 0.6308025658 0 3.7002111584 2.1075003136 -0.6386605495 0 -6.3124075531 -0.3432162299 -1.1979405513 0 -4.7329615719 0.2089131831 -1.7654428335 0 -5.5105241881 -1.1776342838 -2.5359495436 0 -2.9899261512 1.2573013553 -0.5900028546 0 -3.3717090459 1.6337137587 2.433783563 0 -5.4380776152 2.779142781 1.5390421357 0 -5.34192766 1.815297372 0.0419438122 0 -5.7224996323 1.0501383634 1.6026887043 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6184,.7215,-.2673;1.8462,3.4714,-1.6398;.1582,3.3008,-.293;5.2738,-1.3049,.4131;5.654,.7344,-.2011;-.8522,1.1889,1.9399;1.1754,2.8591,-.8142;4.8919,-.187,.0788;.2014,-1.8797,.5654;-.1521,-2.5839,-.768;-1.2636,-3.6383,-.656;-2.6164,-3.1135,-.1517;1.1888,-.7641,.2802;-3.2679,-2.074,-1.0694;.7052,-2.8619,1.6298;-4.6502,-1.6225,-.5884;.7329,.5051,-.1019;2.5668,-.9675,.335;1.6419,1.5235,-.4201;3.4447,.061,.0077;3.0108,1.316,-.3854;-5.3423,-.6798,-1.575;-1.3613,1.1003,.8445;-2.7495,1.3298,.463;-3.6795,1.5928,1.3914;-5.1209,1.8225,1.1094;-.7071,-1.4171,.9534;.7585,-3.0582,-1.152;-.4392,-1.8231,-1.5;-.929,-4.4524,-.005;-1.4061,-4.0822,-1.6487;-2.5046,-2.6913,.8543;-3.2985,-3.9657,-.0458;-2.6213,-1.1942,-1.1591;-3.3574,-2.4965,-2.0792;-.1069,-3.5214,1.9408;1.516,-3.4908,1.2513;1.0644,-2.332,2.516;-5.282,-2.504,-.4236;-4.5481,-1.1279,.3847;2.9649,-1.9272,.6308;3.7002,2.1075,-.6387;-6.3124,-.3432,-1.1979;-4.733,.2089,-1.7654;-5.5105,-1.1776,-2.536;-2.9899,1.2573,-.59;-3.3717,1.6337,2.4338;-5.4381,2.7791,1.539;-5.3419,1.8153,.0419;-5.7225,1.0501,1.6027; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum meptyl-dinocap CONF1423 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2464.7434380577 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609483672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.939449 0.000000 2.693754 2.166182 0.000000 6.267925 6.227028 6.919565 0.000000 6.272704 4.905117 6.066153 2.163497 0.000000 2.268227 5.030422 3.235232 6.788044 6.864416 0.000000 2.843536 1.227420 1.225295 5.970121 4.994807 3.805964 0.000000 5.595340 5.060983 5.891559 1.227748 1.228082 6.192782 4.887588 0.000000 2.851698 6.016863 5.251359 5.107094 6.095223 3.523604 5.030757 5.010227 0.000000 3.375442 6.435749 5.911936 5.698309 6.711402 4.696385 5.602683 5.648321 1.548739 0.000000 4.424480 7.822184 7.092609 7.023213 8.196422 5.496389 6.941937 7.095196 2.594410 1.536214 0.000000 4.325896 8.092603 6.990147 8.114525 9.121893 5.098824 7.105558 8.061777 3.158601 2.594858 1.536205 0.000000 2.402633 4.696599 4.232514 4.122811 4.734501 3.276311 3.784918 3.753216 1.516833 2.491569 3.892535 4.492847 0.000000 3.934221 7.565035 6.420978 8.703410 9.393660 5.053458 6.644006 8.453440 3.840103 3.171595 2.575899 1.532073 4.837223 0.000000 4.265244 7.218244 6.478868 4.977597 6.385626 4.350959 6.238946 5.204698 1.533447 2.561560 3.115163 3.777613 2.540886 4.867451 0.000000 4.674748 8.322011 6.888161 9.979447 10.577397 5.359181 7.353429 9.672482 4.993569 4.603204 3.941739 2.559328 5.965289 1.531667 5.927658 0.000000 1.378423 3.521813 2.860522 4.915414 4.927434 2.673748 2.498866 4.220050 2.532858 3.281541 4.632639 4.931022 1.401720 4.857344 3.786393 5.808696 0.000000 3.655302 4.911558 4.941119 2.729025 3.565773 4.349165 4.230855 2.465920 2.545630 3.349856 4.773638 5.631002 1.394074 6.102488 2.954770 7.305277 2.392284 0.000000 2.403210 2.307296 2.318726 4.678081 4.094760 3.449960 1.468621 3.706306 3.824699 4.495522 5.928098 6.301398 2.434948 6.121236 4.930683 7.036795 1.401677 2.762416 0.000000 4.125522 4.110945 4.624627 2.318602 2.319098 4.844368 3.695177 1.470040 3.820485 4.531411 6.024430 6.843970 2.417469 7.125765 4.321965 8.289524 2.750071 1.391298 2.360415 0.000000 3.679397 2.752391 3.476377 3.553572 2.712687 4.510575 2.435948 2.452119 4.359944 5.035763 6.548979 7.165242 2.844218 7.168078 5.179919 8.207712 2.434472 2.435287 1.384915 1.384793 0.000000 5.097954 8.301207 6.909700 10.818692 11.171632 6.000627 7.455352 10.378615 6.062508 5.587016 5.121820 3.921637 6.789943 2.549994 7.183660 1.530084 6.362510 8.141555 7.413999 8.959011 8.670174 0.000000 1.389785 4.699058 2.905954 7.070735 7.102160 1.211169 3.504114 6.430014 3.376518 4.199445 4.971552 4.508274 3.208938 4.168245 4.537276 4.503771 2.373904 4.468284 3.285953 4.987691 4.546838 4.987115 0.000000 2.333479 5.488935 3.593201 8.444967 8.450680 2.408518 4.401649 7.799923 4.361162 4.855762 5.304959 4.487618 4.464064 3.768610 5.555840 3.665235 3.623018 5.792885 4.483547 6.339127 5.822436 3.861914 1.457876 0.000000 3.589040 6.576510 4.525746 9.461282 9.507212 2.908257 5.480681 8.852082 5.272848 5.877944 6.115054 5.065680 5.521794 4.435103 6.255235 3.898698 4.783561 6.832882 5.621777 7.417191 6.927743 4.090127 2.432282 1.340166 0.000000 4.835298 7.669227 5.658700 10.877244 10.908653 4.394649 6.664644 10.264261 6.506096 6.901369 6.914895 5.676852 6.869465 4.833504 7.493860 3.869312 6.121213 8.214896 6.940070 8.813882 8.283399 3.676478 3.837492 2.506788 1.486516 0.000000 2.464119 6.094382 4.955898 6.006334 6.813650 2.790211 4.995415 5.798878 1.090922 2.152336 2.798931 2.782898 2.115197 3.328755 2.130689 4.238754 2.623428 3.362040 4.006478 4.507392 4.804690 5.331150 2.603323 3.457926 4.252834 5.477241 0.000000 4.118805 6.637493 6.444763 5.090355 6.265348 5.494664 5.941582 5.181107 2.156009 1.096153 2.161300 3.520424 2.738437 4.145709 2.789196 5.624272 3.714897 3.138827 4.723127 4.276708 4.979379 6.561595 5.076656 5.845366 6.913488 7.968757 3.045298 0.000000 2.833163 5.768374 5.297955 6.047019 6.734616 4.590784 5.000044 5.795663 2.163177 1.094052 2.164915 2.867635 2.634516 2.872256 3.490594 4.313226 2.957871 3.624275 4.086190 4.572466 4.795699 5.035180 3.859185 4.373976 5.525255 6.482078 2.501154 1.755226 0.000000 5.189873 8.553356 7.834335 6.968187 8.383133 5.967625 7.651204 7.216845 2.867349 2.162647 1.094751 2.159062 4.262564 3.501465 2.805851 4.711285 5.229537 4.947760 6.518662 6.284884 6.995749 6.014533 5.633953 6.080057 6.786771 7.628092 3.190742 2.471160 3.063937 0.000000 5.060061 8.223946 7.667668 7.522342 8.668374 6.400675 7.452632 7.604059 3.512432 2.143195 1.096651 2.155006 4.632875 2.799018 4.086005 4.206919 5.292545 5.424068 6.497951 6.590909 7.088389 5.203315 5.751194 5.962635 6.827576 7.501386 3.789750 2.445550 2.461769 1.751128 0.000000 4.057475 7.945298 6.656694 7.913242 8.911295 4.354834 6.865306 7.847293 2.839798 2.859606 2.172102 1.096720 4.205254 2.159678 3.306553 2.797737 4.648913 5.381431 6.048294 6.609466 6.929209 4.242673 3.960262 4.047494 4.474668 5.223413 2.205469 3.847978 3.249914 2.514443 3.066921 0.000000 5.403943 9.182532 8.050605 8.987450 10.112482 6.041301 8.196593 9.020876 4.119982 3.511537 2.149491 1.096659 5.521945 2.151155 4.478344 2.759051 6.020262 6.598172 7.394549 7.854141 8.235208 4.160903 5.496410 5.348165 5.753980 6.177277 3.769479 4.301852 3.857580 2.419310 2.482707 1.750614 0.000000 2.911500 6.477382 5.355401 8.050860 8.550876 4.290943 5.564396 7.680782 3.378118 2.860281 2.840852 2.167690 4.095481 1.095536 4.650284 2.150734 3.905843 5.403731 5.109477 6.303382 6.214479 2.800228 3.296456 3.002971 3.923259 4.527015 2.859437 3.859712 2.296389 3.848625 3.171253 2.511707 3.062626 0.000000 4.597908 7.930024 7.011309 9.062456 9.755546 6.000916 7.129407 8.834064 4.476527 3.464205 2.777218 2.155224 5.406947 1.098310 5.513149 2.158225 5.445128 6.577399 6.626143 7.560663 7.612978 2.737603 5.046737 4.633866 5.373204 5.650715 4.169600 4.256186 3.050355 3.744961 2.550846 3.061130 2.509359 1.756281 0.000000 4.810428 8.095339 7.183518 6.016503 7.475791 4.768922 7.067198 6.290696 2.163765 2.866778 2.845220 3.292824 3.469729 4.598723 1.091397 5.535745 4.592499 4.031054 5.838109 5.402236 6.207366 6.917033 4.912873 5.718561 6.262709 7.374870 2.400717 3.244768 3.851420 2.308402 3.858365 2.760174 3.785523 4.620364 5.270334 0.000000 4.960370 7.545779 7.096045 4.427331 6.089692 5.289780 6.686034 4.866817 2.189512 2.771712 3.374315 4.380381 2.912852 5.502593 1.093673 6.700531 4.290875 2.882757 5.286983 4.228633 5.293182 7.932579 5.433478 6.484913 7.270248 8.502888 3.054718 2.556674 3.764724 2.912215 4.159167 4.118486 5.008729 5.310524 5.985853 1.763572 0.000000 4.461209 7.180599 6.359237 4.816242 6.152229 4.049908 6.168454 5.019015 2.180325 3.511012 4.145781 4.612507 2.733564 5.629342 1.093181 6.541898 3.874600 2.979177 4.880479 4.205192 5.051145 7.778877 4.523125 5.671791 6.258888 7.582566 2.533135 3.751602 4.318235 3.850280 5.148855 3.953151 5.316561 5.327724 6.379185 1.765590 1.773732 0.000000 5.672582 9.380577 7.956684 10.656576 11.407578 6.232750 8.403166 10.446467 5.606778 5.142068 4.181885 2.747863 6.737460 2.158367 6.339687 1.096996 6.733294 8.033700 8.010101 9.106042 9.130397 2.158040 5.474649 4.679510 4.758831 4.592892 4.899701 6.109382 5.007480 4.787508 4.360441 3.063061 2.492737 3.055479 2.538722 5.779934 7.070514 6.996221 0.000000 4.391833 8.132557 6.497824 9.823483 10.387163 4.630938 7.077521 9.491636 4.812024 4.772105 4.262996 2.821638 5.749294 2.155988 5.670455 1.096335 5.549055 7.116861 6.781873 8.089445 7.981339 2.161548 3.915632 3.046518 3.028225 3.091596 3.893546 5.852049 4.573645 4.929692 4.768017 2.615430 3.130497 2.469852 3.059698 5.279622 6.565602 6.123008 1.756653 0.000000 4.545568 5.962555 6.005255 2.401192 3.873983 5.098407 5.310302 2.654505 2.764628 3.478964 4.739623 5.759389 2.151822 6.462159 2.641540 7.718077 3.381570 1.080235 3.842140 2.138132 3.398991 8.685075 5.284637 6.579560 7.557610 8.925733 3.721297 3.053802 4.017297 4.684314 5.380125 5.527072 6.621398 5.911551 6.902092 3.700436 2.220095 2.707322 8.334000 7.559346 0.000000 4.550693 2.509961 3.753562 3.902171 2.427759 5.311954 2.640178 2.683191 5.439609 6.071716 7.593060 8.209517 3.924013 8.137846 6.229863 9.145748 3.414778 3.418858 2.150650 2.161279 1.079797 9.508533 5.369589 6.589174 7.671138 8.997138 5.863637 5.966733 5.772898 8.053755 8.087455 7.984758 9.285327 7.150747 8.548761 7.268585 6.299454 6.050499 10.099129 8.919033 4.293166 0.000000 5.867023 9.017140 7.481084 11.737135 12.056104 6.481315 8.152847 11.277872 6.921019 6.569238 6.053261 4.735995 7.656999 3.504449 7.974171 2.184278 7.180327 9.032199 8.207388 9.839577 9.504481 1.093920 5.546998 4.272227 4.169524 3.381381 6.099238 7.574318 6.064331 6.876760 6.185001 4.921870 4.851180 3.788131 3.761062 7.646011 8.785797 8.495008 2.516026 2.496713 9.587573 10.323340 0.000000 4.408753 7.344687 5.970877 10.352431 10.517229 5.454382 6.544981 9.807929 5.843258 5.457008 5.297985 4.257069 6.340211 2.800452 7.108574 2.178629 5.721059 7.686547 6.646603 8.368952 7.943290 1.094219 4.355992 3.186902 3.604228 3.319448 5.122837 6.419190 4.757753 6.268751 5.430893 4.498882 4.737376 2.606805 3.051235 7.003746 7.863724 7.641708 3.076021 2.538620 8.340379 8.717378 1.766792 0.000000 5.717236 8.748556 7.564503 11.180990 11.565205 6.879950 7.997556 10.771641 6.537422 5.815162 5.255997 4.219988 7.278883 2.825549 7.669815 2.175130 6.909146 8.574982 7.932872 9.391474 9.135420 1.095224 5.816600 4.785814 5.143144 4.737191 5.941857 6.689693 5.216169 6.174166 5.105818 4.777105 4.343696 3.200581 2.565968 7.398255 8.310605 8.371590 2.504674 3.075591 9.078699 9.961399 1.769050 1.766578 0.000000 2.452654 5.421452 3.764948 8.709777 8.668440 3.312849 4.468301 8.040898 4.621781 4.779066 5.191526 4.408609 4.722802 3.377042 5.962374 3.324109 3.829274 6.056663 4.642620 6.572071 6.004486 3.202520 2.175982 1.082507 2.124610 2.783579 3.840017 5.743665 4.101633 6.098390 5.669126 4.232360 5.260371 2.543497 4.055093 6.128074 6.799864 6.242392 4.407814 3.011170 6.862315 6.744119 3.737663 2.349244 4.008620 0.000000 3.963465 6.870062 4.761807 9.352190 9.445332 2.605743 5.720734 8.783368 5.348142 6.197172 6.464192 5.458152 5.584398 5.101934 6.121986 4.622845 4.954928 6.814505 5.770073 7.404176 6.984608 5.030510 2.617694 2.088921 1.087678 2.202089 4.312639 7.206238 6.001985 6.996815 7.293917 4.685327 6.124323 4.633423 6.117666 6.121910 7.179742 5.950845 5.379120 3.634412 7.488890 7.725053 5.073991 4.638595 6.097250 3.070949 0.000000 5.543146 7.977775 5.911590 11.519179 11.412391 4.870332 7.020096 10.846106 7.379523 7.875636 7.964221 6.748623 7.619349 5.921674 8.340881 4.951860 6.778260 8.919966 7.452636 9.414663 8.787914 4.655202 4.463322 3.238357 2.126415 1.095650 6.350842 8.928217 7.443481 8.660906 8.572954 6.244993 7.251405 5.567874 6.727071 8.263201 9.367726 8.328272 5.638115 4.170089 9.673913 9.418164 4.243189 4.245337 5.680395 3.583613 2.526351 0.000000 4.858406 7.565702 5.707047 11.070999 11.051580 4.914516 6.655648 10.427903 6.682535 6.851489 6.845595 5.635535 7.025676 4.545664 7.808072 3.562883 6.216161 8.389191 7.005222 8.960054 8.378527 2.973233 4.123218 2.670889 2.152680 1.090128 5.723678 7.898799 6.297026 7.665530 7.288936 5.387005 6.132187 4.230971 5.198980 7.713119 8.754911 8.022566 4.344756 3.067611 9.129972 9.072424 2.671764 2.493583 3.953682 2.498525 3.104131 1.783128 0.000000 5.445847 8.582613 6.575850 11.308398 11.522917 4.883960 7.529557 10.794328 6.689785 7.060830 6.853140 5.482854 7.266782 4.788011 7.524680 3.618483 6.698867 8.625016 7.651857 9.357290 8.960652 3.638017 4.426946 3.196228 2.124367 1.096253 5.626960 8.152869 6.767239 7.472651 7.452706 4.991337 5.809671 4.720348 5.632833 7.249064 8.552176 7.637710 4.114866 2.758011 9.234713 9.743159 3.183230 3.609869 4.704916 3.509668 2.560761 1.753398 1.779390 0.000000 C18H24N2O6 C1 1 C1 1 C1 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4185,-.8432,-.2549;-2.341,-3.303,-1.6165;-.6497,-3.3161,-.263;-5.2037,1.8538,.3805;-5.8138,-.1336,-.2187;.5886,-1.315,1.9571;-1.6073,-2.7648,-.7927;-4.9518,.6964,.0573;-.0995,1.8423,.5523;.3378,2.4894,-.7851;1.5629,3.4099,-.6765;2.8444,2.7373,-.1614;-1.2076,.8453,.2716;3.3753,1.6216,-1.0673;-.4909,2.8853,1.6062;4.6946,1.0183,-.576;-.8994,-.4713,-.0978;-2.5533,1.2064,.3182;-1.9185,-1.381,-.412;-3.5424,.2829,-.0048;-3.2545,-1.017,-.3855;5.2773,-.0064,-1.5515;1.1086,-1.2953,.8635;2.4627,-1.6863,.4906;3.3527,-2.0465,1.4255;4.7591,-2.4429,1.1524;.7483,1.2816,.9485;-.5106,3.062,-1.1774;.5382,1.6943,-1.5094;1.3217,4.2627,-.0339;1.7594,3.8256,-1.6721;2.6808,2.3395,.8475;3.6196,3.5062,-.0592;2.6321,.8213,-1.1529;3.5167,2.0222,-2.0802;.3905,3.4496,1.9156;-1.2225,3.5999,1.2186;-.9121,2.408,2.4949;5.4231,1.8227,-.4155;4.5325,.5473,.4007;-2.8393,2.2081,.6041;-4.0295,-1.7261,-.6355;6.2008,-.4491,-1.167;4.5705,-.8207,-1.7375;5.5054,.4603,-2.5157;2.7138,-1.6512,-.5618;3.0382,-2.0425,2.4668;4.9624,-3.426,1.5914;4.9835,-2.4706,.086;5.4437,-1.7407,1.6422; 0.2893769 0.1307889 0.1016125 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 716 RedAO= T EigKep= 1.56D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.83D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 730 731 731 731 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45142335277 -1261.45142335 1 1.256381143254e+03 -7.871603893910e+03 2.889067823120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6283 341.71 0.0643 0.000 95 98 -0.11479 96 98 -0.13914 97 98 0.60736 97 99 -0.25643 -1261.31808507 2 Singlet-A 3.7318 332.24 0.0081 0.000 85 99 -0.12136 87 98 -0.15004 87 99 0.22507 95 98 0.16072 95 99 -0.36084 96 98 -0.13087 97 98 0.19459 97 99 0.40103 3 Singlet-A 3.7791 328.08 0.0034 0.000 96 98 0.56725 96 99 -0.37257 97 98 0.17257 4 Singlet-A 3.8285 323.85 0.0050 0.000 89 98 0.54888 89 99 0.32939 95 99 0.12119 96 99 -0.10821 97 99 0.13250 5 Singlet-A 3.8442 322.52 0.0435 0.000 85 99 0.10013 87 98 0.11747 87 99 -0.19204 89 98 -0.18108 89 99 -0.11892 95 98 -0.19307 95 99 0.27583 96 98 -0.11363 97 98 0.12473 97 99 0.47149 6 Singlet-A 3.9913 310.64 0.0003 0.000 96 98 0.34840 96 99 0.57923 97 98 0.11410 97 99 0.15709 7 Singlet-A 4.2174 293.98 0.2808 0.000 95 98 0.59873 95 99 0.30463 97 98 0.12850 8 Singlet-A 4.3833 282.86 0.0143 0.000 80 98 -0.11208 80 99 0.17852 83 99 0.14925 84 99 0.12955 86 98 -0.17113 86 99 0.22843 87 98 0.14495 87 99 -0.22406 90 98 -0.20292 90 99 0.20246 94 98 0.28397 94 99 -0.11824 95 99 -0.17161 9 Singlet-A 4.4345 279.59 0.0051 0.000 80 98 0.11743 80 99 0.13019 82 98 0.32244 82 99 0.20275 83 98 -0.17608 84 98 -0.23645 84 99 -0.10907 85 98 -0.16647 86 98 -0.15109 87 98 0.16136 93 98 0.13121 94 98 -0.23471 10 Singlet-A 4.4505 278.58 0.0180 0.000 80 98 0.10863 82 98 0.13685 84 99 -0.10871 86 99 -0.12109 87 99 0.13641 94 98 0.56984 95 99 0.12453 PT47137.400S Tue Oct 8 22:42:44 2024 -19.19854 -19.18839 -19.18739 -19.18388 -19.18359 -19.13518 -14.58283 -14.57863 -10.32885 -10.28729 -10.26647 -10.25974 -10.22840 -10.21951 -10.21841 -10.20449 -10.18504 -10.18478 -10.16708 -10.16175 -10.15570 -10.15536 -10.15317 -10.15255 -10.15018 -10.14724 -1.26490 -1.26022 -1.13941 -1.08980 -1.08508 -1.05352 -0.92570 -0.85579 -0.84481 -0.82094 -0.80205 -0.77950 -0.75400 -0.74751 -0.73530 -0.71173 -0.69483 -0.66960 -0.65127 -0.63733 -0.61145 -0.60136 -0.58669 -0.57345 -0.57152 -0.56656 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0.71044 0.71160 0.71463 0.71999 0.72684 0.72900 0.73295 0.73732 0.74342 0.74755 0.75141 0.75538 0.76218 0.76556 0.77366 0.78148 0.78471 0.78630 0.79241 0.79307 0.80434 0.81327 0.81577 0.82082 0.82656 0.82793 0.83461 0.83833 0.84334 0.84830 0.85500 0.86813 0.87335 0.88053 0.89256 0.89677 0.91227 0.91476 0.92221 0.93407 0.94494 0.94741 0.95497 0.95827 0.96245 0.96530 0.96945 0.98713 0.99733 1.00421 1.01331 1.01910 1.02925 1.03359 1.03815 1.04579 1.04991 1.05736 1.05909 1.07012 1.07239 1.07825 1.10130 1.10317 1.11107 1.11543 1.12157 1.13218 1.14493 1.15046 1.16427 1.16845 1.17474 1.17889 1.18428 1.19338 1.20383 1.21017 1.22134 1.22994 1.23544 1.23786 1.25003 1.25312 1.25734 1.26526 1.27946 1.28434 1.28918 1.29898 1.30866 1.31542 1.34362 1.34613 1.35128 1.36703 1.37051 1.40364 1.40903 1.41668 1.42506 1.43035 1.43921 1.44503 1.45974 1.46261 1.47751 1.48724 1.48862 1.49943 1.50491 1.52083 1.52687 1.53283 1.53707 1.54464 1.54721 1.55706 1.56150 1.57260 1.57621 1.58322 1.58410 1.59660 1.60093 1.60832 1.61366 1.61868 1.62493 1.63011 1.63493 1.63837 1.64957 1.65708 1.66198 1.66397 1.66727 1.67744 1.67838 1.68458 1.68818 1.69720 1.70304 1.70852 1.71077 1.72277 1.72507 1.73307 1.74151 1.74467 1.74999 1.75788 1.76559 1.77006 1.77179 1.78846 1.79221 1.79500 1.79882 1.80429 1.81454 1.82904 1.83338 1.84532 1.84898 1.85321 1.85754 1.86256 1.87495 1.88314 1.88604 1.89600 1.89960 1.91099 1.91841 1.92699 1.94844 1.95926 1.97586 1.98645 1.98984 1.99763 2.00783 2.02753 2.03364 2.03914 2.04505 2.05007 2.06619 2.07069 2.07875 2.09165 2.10279 2.10803 2.12189 2.12711 2.14865 2.15987 2.17072 2.18379 2.19363 2.20306 2.20537 2.21857 2.22905 2.24009 2.24734 2.25241 2.25867 2.27325 2.28397 2.29187 2.29646 2.31109 2.32683 2.34441 2.34730 2.35752 2.35924 2.36491 2.37011 2.39975 2.41374 2.41665 2.42513 2.43500 2.44944 2.45674 2.46518 2.47611 2.48282 2.49366 2.50022 2.51945 2.53289 2.53956 2.54985 2.56089 2.56646 2.57334 2.57348 2.58360 2.59398 2.59843 2.61448 2.62505 2.63459 2.63797 2.64652 2.65776 2.66559 2.67083 2.67330 2.68377 2.68546 2.69732 2.70828 2.70923 2.71890 2.73387 2.74200 2.74559 2.74777 2.75149 2.75608 2.76131 2.77545 2.78448 2.78677 2.79831 2.80238 2.80835 2.81072 2.82207 2.82732 2.83912 2.84514 2.84947 2.85293 2.85614 2.86801 2.87134 2.87905 2.88396 2.90410 2.90907 2.91567 2.92253 2.93596 2.94275 2.95376 2.97150 2.97631 2.98500 3.00758 3.01998 3.02564 3.03121 3.04003 3.05020 3.06298 3.07974 3.09801 3.10591 3.11746 3.12099 3.13785 3.17806 3.18839 3.19637 3.21377 3.24972 3.25723 3.26799 3.26912 3.28091 3.29440 3.32856 3.33225 3.34492 3.34924 3.35420 3.38544 3.39435 3.41527 3.46856 3.47285 3.49941 3.53763 3.54824 3.56791 3.59177 3.61643 3.62943 3.67527 3.68409 3.71412 3.75506 3.77389 3.79541 3.79906 3.80629 3.80983 3.81629 3.82022 3.82643 3.83582 3.84985 3.86213 3.86489 3.86837 3.87784 3.89075 3.91784 3.94525 4.04346 4.08581 4.11745 4.13083 4.15503 4.19481 4.21647 4.23649 4.27913 4.34485 4.39825 4.41847 4.43036 4.50992 4.52927 4.69918 4.73647 4.83518 4.97233 4.99637 5.02654 5.05689 5.07869 5.09458 5.11937 5.15777 5.17928 5.24009 5.26955 5.44418 5.66148 5.73465 5.75441 5.92799 6.22750 6.23524 23.52960 23.77468 23.85578 23.88015 23.88652 23.89756 23.90649 23.92139 23.95203 23.96145 23.96993 23.97803 23.99821 24.00596 24.02574 24.07084 24.14783 24.22563 35.36929 35.40165 49.86968 49.87711 49.95514 49.97957 49.97990 50.02352 1-A. 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 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.105565 -0.060957 -0.021151 -0.100748 -0.063087 -0.234634 -0.149609 -0.094338 0.690178 -0.440400 -0.601817 -0.186495 0.804847 -0.068006 -0.585003 -0.152397 0.149128 -0.214937 -0.024063 -0.696074 0.012205 -0.712860 -0.968864 0.667114 -0.222222 -0.713419 0.147211 0.161271 0.152239 0.163172 0.157431 0.142891 0.143530 0.125257 0.134625 0.171517 0.167517 0.166622 0.136463 0.138638 0.199722 0.212705 0.152280 0.148365 0.144191 0.180921 0.188158 0.182601 0.171344 0.193373 -0.00000 9.2129 4.1699 0.1962 10.1146 -174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425 -6.5700 0.1414 6.4286 -6.5803 2.6199 -4.9425 321.8137 49.9890 -3.9460 44.7946 -91.5432 34.2414 0.8386 6.8399 26.4468 2.3728 -10873.7791 -4129.9271 -1062.2321 67.6764 156.4682 -115.5278 -87.5574 29.9093 0.5016 -2219.1340 -1686.3874 -848.6144 -132.7685 -3.9637 -55.9023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum meptyl-dinocap CONF1423 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4514234 RMSD=2.685e-09 PG=C01 [X(C18H24N2O6)] 0 -0.6183549554 0.7215330826 -0.2673319634 0 1.8461803413 3.4713571756 -1.6398450226 0 0.1582074629 3.3007968277 -0.2929965548 0 5.2737927035 -1.3049176194 0.4130918996 0 5.6539853007 0.7344399136 -0.201069207 0 -0.8521687698 1.1888893407 1.939874813 0 1.1753694759 2.859102386 -0.8141837775 0 4.8918717132 -0.1869878346 0.0788230747 0 0.2014378917 -1.8797482623 0.565407286 0 -0.1520880709 -2.5838543275 -0.7679513941 0 -1.2636046248 -3.6383497967 -0.6560406079 0 -2.616420034 -3.1135330047 -0.1516767136 0 1.1887652787 -0.7641233016 0.2801938812 0 -3.2678837148 -2.0739693966 -1.069363549 0 0.7052315395 -2.8619391826 1.6298100428 0 -4.6501999177 -1.6224886296 -0.5883520277 0 0.7328884753 0.5051178842 -0.1019331064 0 2.5668258356 -0.967549138 0.3350441596 0 1.6419432003 1.5234802674 -0.420141238 0 3.4446519524 0.0610404938 0.0077281372 0 3.0107849615 1.3159871823 -0.3853607983 0 -5.3422651851 -0.6797984657 -1.5750315451 0 -1.3612580728 1.1003493912 0.8444664049 0 -2.7495014911 1.3297995955 0.4629749974 0 -3.6795220145 1.5928388087 1.3913705989 0 -5.1208736698 1.8224617449 1.1093999958 0 -0.7071348307 -1.4170979572 0.9534299739 0 0.7584507786 -3.0582013665 -1.1519628737 0 -0.4391864903 -1.823137033 -1.4999571846 0 -0.9289665319 -4.4523915869 -0.0050163944 0 -1.4061480591 -4.0821568964 -1.6486931954 0 -2.5045577228 -2.691279326 0.8542973551 0 -3.2984739495 -3.9657342348 -0.0457638516 0 -2.6212925291 -1.1941565714 -1.1590745207 0 -3.3573583934 -2.4965109537 -2.0791844881 0 -0.1068659565 -3.521433614 1.9407967419 0 1.5160328888 -3.4907711956 1.2512715183 0 1.0643698856 -2.3320160643 2.5159506466 0 -5.2819943108 -2.5040247927 -0.4236393625 0 -4.5480550331 -1.1279136399 0.3847418656 0 2.9648847861 -1.9272277224 0.6308025658 0 3.7002111584 2.1075003136 -0.6386605495 0 -6.3124075531 -0.3432162299 -1.1979405513 0 -4.7329615719 0.2089131831 -1.7654428335 0 -5.5105241881 -1.1776342838 -2.5359495436 0 -2.9899261512 1.2573013553 -0.5900028546 0 -3.3717090459 1.6337137587 2.433783563 0 -5.4380776152 2.779142781 1.5390421357 0 -5.34192766 1.815297372 0.0419438122 0 -5.7224996323 1.0501383634 1.6026887043 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6184,.7215,-.2673;1.8462,3.4714,-1.6398;.1582,3.3008,-.293;5.2738,-1.3049,.4131;5.654,.7344,-.2011;-.8522,1.1889,1.9399;1.1754,2.8591,-.8142;4.8919,-.187,.0788;.2014,-1.8797,.5654;-.1521,-2.5839,-.768;-1.2636,-3.6383,-.656;-2.6164,-3.1135,-.1517;1.1888,-.7641,.2802;-3.2679,-2.074,-1.0694;.7052,-2.8619,1.6298;-4.6502,-1.6225,-.5884;.7329,.5051,-.1019;2.5668,-.9675,.335;1.6419,1.5235,-.4201;3.4447,.061,.0077;3.0108,1.316,-.3854;-5.3423,-.6798,-1.575;-1.3613,1.1003,.8445;-2.7495,1.3298,.463;-3.6795,1.5928,1.3914;-5.1209,1.8225,1.1094;-.7071,-1.4171,.9534;.7585,-3.0582,-1.152;-.4392,-1.8231,-1.5;-.929,-4.4524,-.005;-1.4061,-4.0822,-1.6487;-2.5046,-2.6913,.8543;-3.2985,-3.9657,-.0458;-2.6213,-1.1942,-1.1591;-3.3574,-2.4965,-2.0792;-.1069,-3.5214,1.9408;1.516,-3.4908,1.2513;1.0644,-2.332,2.516;-5.282,-2.504,-.4236;-4.5481,-1.1279,.3847;2.9649,-1.9272,.6308;3.7002,2.1075,-.6387;-6.3124,-.3432,-1.1979;-4.733,.2089,-1.7654;-5.5105,-1.1776,-2.536;-2.9899,1.2573,-.59;-3.3717,1.6337,2.4338;-5.4381,2.7791,1.539;-5.3419,1.8153,.0419;-5.7225,1.0501,1.6027; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point meptyl-dinocap CONF1423 water Redundant internal coordinates found in file. (old form). 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1386 A 1230 A 1230 1772 1386 97 97 2464.7434380577 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0609483672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.939449 0.000000 2.693754 2.166182 0.000000 6.267925 6.227028 6.919565 0.000000 6.272704 4.905117 6.066153 2.163497 0.000000 2.268227 5.030422 3.235232 6.788044 6.864416 0.000000 2.843536 1.227420 1.225295 5.970121 4.994807 3.805964 0.000000 5.595340 5.060983 5.891559 1.227748 1.228082 6.192782 4.887588 0.000000 2.851698 6.016863 5.251359 5.107094 6.095223 3.523604 5.030757 5.010227 0.000000 3.375442 6.435749 5.911936 5.698309 6.711402 4.696385 5.602683 5.648321 1.548739 0.000000 4.424480 7.822184 7.092609 7.023213 8.196422 5.496389 6.941937 7.095196 2.594410 1.536214 0.000000 4.325896 8.092603 6.990147 8.114525 9.121893 5.098824 7.105558 8.061777 3.158601 2.594858 1.536205 0.000000 2.402633 4.696599 4.232514 4.122811 4.734501 3.276311 3.784918 3.753216 1.516833 2.491569 3.892535 4.492847 0.000000 3.934221 7.565035 6.420978 8.703410 9.393660 5.053458 6.644006 8.453440 3.840103 3.171595 2.575899 1.532073 4.837223 0.000000 4.265244 7.218244 6.478868 4.977597 6.385626 4.350959 6.238946 5.204698 1.533447 2.561560 3.115163 3.777613 2.540886 4.867451 0.000000 4.674748 8.322011 6.888161 9.979447 10.577397 5.359181 7.353429 9.672482 4.993569 4.603204 3.941739 2.559328 5.965289 1.531667 5.927658 0.000000 1.378423 3.521813 2.860522 4.915414 4.927434 2.673748 2.498866 4.220050 2.532858 3.281541 4.632639 4.931022 1.401720 4.857344 3.786393 5.808696 0.000000 3.655302 4.911558 4.941119 2.729025 3.565773 4.349165 4.230855 2.465920 2.545630 3.349856 4.773638 5.631002 1.394074 6.102488 2.954770 7.305277 2.392284 0.000000 2.403210 2.307296 2.318726 4.678081 4.094760 3.449960 1.468621 3.706306 3.824699 4.495522 5.928098 6.301398 2.434948 6.121236 4.930683 7.036795 1.401677 2.762416 0.000000 4.125522 4.110945 4.624627 2.318602 2.319098 4.844368 3.695177 1.470040 3.820485 4.531411 6.024430 6.843970 2.417469 7.125765 4.321965 8.289524 2.750071 1.391298 2.360415 0.000000 3.679397 2.752391 3.476377 3.553572 2.712687 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5.189873 8.553356 7.834335 6.968187 8.383133 5.967625 7.651204 7.216845 2.867349 2.162647 1.094751 2.159062 4.262564 3.501465 2.805851 4.711285 5.229537 4.947760 6.518662 6.284884 6.995749 6.014533 5.633953 6.080057 6.786771 7.628092 3.190742 2.471160 3.063937 0.000000 5.060061 8.223946 7.667668 7.522342 8.668374 6.400675 7.452632 7.604059 3.512432 2.143195 1.096651 2.155006 4.632875 2.799018 4.086005 4.206919 5.292545 5.424068 6.497951 6.590909 7.088389 5.203315 5.751194 5.962635 6.827576 7.501386 3.789750 2.445550 2.461769 1.751128 0.000000 4.057475 7.945298 6.656694 7.913242 8.911295 4.354834 6.865306 7.847293 2.839798 2.859606 2.172102 1.096720 4.205254 2.159678 3.306553 2.797737 4.648913 5.381431 6.048294 6.609466 6.929209 4.242673 3.960262 4.047494 4.474668 5.223413 2.205469 3.847978 3.249914 2.514443 3.066921 0.000000 5.403943 9.182532 8.050605 8.987450 10.112482 6.041301 8.196593 9.020876 4.119982 3.511537 2.149491 1.096659 5.521945 2.151155 4.478344 2.759051 6.020262 6.598172 7.394549 7.854141 8.235208 4.160903 5.496410 5.348165 5.753980 6.177277 3.769479 4.301852 3.857580 2.419310 2.482707 1.750614 0.000000 2.911500 6.477382 5.355401 8.050860 8.550876 4.290943 5.564396 7.680782 3.378118 2.860281 2.840852 2.167690 4.095481 1.095536 4.650284 2.150734 3.905843 5.403731 5.109477 6.303382 6.214479 2.800228 3.296456 3.002971 3.923259 4.527015 2.859437 3.859712 2.296389 3.848625 3.171253 2.511707 3.062626 0.000000 4.597908 7.930024 7.011309 9.062456 9.755546 6.000916 7.129407 8.834064 4.476527 3.464205 2.777218 2.155224 5.406947 1.098310 5.513149 2.158225 5.445128 6.577399 6.626143 7.560663 7.612978 2.737603 5.046737 4.633866 5.373204 5.650715 4.169600 4.256186 3.050355 3.744961 2.550846 3.061130 2.509359 1.756281 0.000000 4.810428 8.095339 7.183518 6.016503 7.475791 4.768922 7.067198 6.290696 2.163765 2.866778 2.845220 3.292824 3.469729 4.598723 1.091397 5.535745 4.592499 4.031054 5.838109 5.402236 6.207366 6.917033 4.912873 5.718561 6.262709 7.374870 2.400717 3.244768 3.851420 2.308402 3.858365 2.760174 3.785523 4.620364 5.270334 0.000000 4.960370 7.545779 7.096045 4.427331 6.089692 5.289780 6.686034 4.866817 2.189512 2.771712 3.374315 4.380381 2.912852 5.502593 1.093673 6.700531 4.290875 2.882757 5.286983 4.228633 5.293182 7.932579 5.433478 6.484913 7.270248 8.502888 3.054718 2.556674 3.764724 2.912215 4.159167 4.118486 5.008729 5.310524 5.985853 1.763572 0.000000 4.461209 7.180599 6.359237 4.816242 6.152229 4.049908 6.168454 5.019015 2.180325 3.511012 4.145781 4.612507 2.733564 5.629342 1.093181 6.541898 3.874600 2.979177 4.880479 4.205192 5.051145 7.778877 4.523125 5.671791 6.258888 7.582566 2.533135 3.751602 4.318235 3.850280 5.148855 3.953151 5.316561 5.327724 6.379185 1.765590 1.773732 0.000000 5.672582 9.380577 7.956684 10.656576 11.407578 6.232750 8.403166 10.446467 5.606778 5.142068 4.181885 2.747863 6.737460 2.158367 6.339687 1.096996 6.733294 8.033700 8.010101 9.106042 9.130397 2.158040 5.474649 4.679510 4.758831 4.592892 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6.814505 5.770073 7.404176 6.984608 5.030510 2.617694 2.088921 1.087678 2.202089 4.312639 7.206238 6.001985 6.996815 7.293917 4.685327 6.124323 4.633423 6.117666 6.121910 7.179742 5.950845 5.379120 3.634412 7.488890 7.725053 5.073991 4.638595 6.097250 3.070949 0.000000 5.543146 7.977775 5.911590 11.519179 11.412391 4.870332 7.020096 10.846106 7.379523 7.875636 7.964221 6.748623 7.619349 5.921674 8.340881 4.951860 6.778260 8.919966 7.452636 9.414663 8.787914 4.655202 4.463322 3.238357 2.126415 1.095650 6.350842 8.928217 7.443481 8.660906 8.572954 6.244993 7.251405 5.567874 6.727071 8.263201 9.367726 8.328272 5.638115 4.170089 9.673913 9.418164 4.243189 4.245337 5.680395 3.583613 2.526351 0.000000 4.858406 7.565702 5.707047 11.070999 11.051580 4.914516 6.655648 10.427903 6.682535 6.851489 6.845595 5.635535 7.025676 4.545664 7.808072 3.562883 6.216161 8.389191 7.005222 8.960054 8.378527 2.973233 4.123218 2.670889 2.152680 1.090128 5.723678 7.898799 6.297026 7.665530 7.288936 5.387005 6.132187 4.230971 5.198980 7.713119 8.754911 8.022566 4.344756 3.067611 9.129972 9.072424 2.671764 2.493583 3.953682 2.498525 3.104131 1.783128 0.000000 5.445847 8.582613 6.575850 11.308398 11.522917 4.883960 7.529557 10.794328 6.689785 7.060830 6.853140 5.482854 7.266782 4.788011 7.524680 3.618483 6.698867 8.625016 7.651857 9.357290 8.960652 3.638017 4.426946 3.196228 2.124367 1.096253 5.626960 8.152869 6.767239 7.472651 7.452706 4.991337 5.809671 4.720348 5.632833 7.249064 8.552176 7.637710 4.114866 2.758011 9.234713 9.743159 3.183230 3.609869 4.704916 3.509668 2.560761 1.753398 1.779390 0.000000 C18H24N2O6 C1 1 C1 1 C1 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 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4185,-.8432,-.2549;-2.341,-3.303,-1.6165;-.6497,-3.3161,-.263;-5.2037,1.8538,.3805;-5.8138,-.1336,-.2187;.5886,-1.315,1.9571;-1.6073,-2.7648,-.7927;-4.9518,.6964,.0573;-.0995,1.8423,.5523;.3378,2.4894,-.7851;1.5629,3.4099,-.6765;2.8444,2.7373,-.1614;-1.2076,.8453,.2716;3.3753,1.6216,-1.0673;-.4909,2.8853,1.6062;4.6946,1.0183,-.576;-.8994,-.4713,-.0978;-2.5533,1.2064,.3182;-1.9185,-1.381,-.412;-3.5424,.2829,-.0048;-3.2545,-1.017,-.3855;5.2773,-.0064,-1.5515;1.1086,-1.2953,.8635;2.4627,-1.6863,.4906;3.3527,-2.0465,1.4255;4.7591,-2.4429,1.1524;.7483,1.2816,.9485;-.5106,3.062,-1.1774;.5382,1.6943,-1.5094;1.3217,4.2627,-.0339;1.7594,3.8256,-1.6721;2.6808,2.3395,.8475;3.6196,3.5062,-.0592;2.6321,.8213,-1.1529;3.5167,2.0222,-2.0802;.3905,3.4496,1.9156;-1.2225,3.5999,1.2186;-.9121,2.408,2.4949;5.4231,1.8227,-.4155;4.5325,.5473,.4007;-2.8393,2.2081,.6041;-4.0295,-1.7261,-.6355;6.2008,-.4491,-1.167;4.5705,-.8207,-1.7375;5.5054,.4603,-2.5157;2.7138,-1.6512,-.5618;3.0382,-2.0425,2.4668;4.9624,-3.426,1.5914;4.9835,-2.4706,.086;5.4437,-1.7407,1.6422; 0.2893769 0.1307889 0.1016125 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1230 RedAO= T EigKep= 1.26D-06 NBF= 1230 NBsUse= 1224 1.00D-06 EigRej= 8.83D-07 NBFU= 1224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1340 1340 1340 1340 1340 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45738702734 -1261.53479179814 -0.077404770802 -1261.53463214047 0.000159657671 -1261.53522608042 -0.000593939947 -1261.53527037121 -0.000044290786 -1261.53527289743 -0.000002526225 -1261.53527326226 -0.000000364828 -1261.53527332988 -0.000000067617 -1261.53527334761 -0.000000017730 -1261.53527334829 -0.000000000684 -1261.53527334845 -0.000000000155 -1261.53527334806 0.000000000385 -1261.53527335 12 1.255978264073e+03 -7.871802291993e+03 2.889585250388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411711754 LenY= 1409789372 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47237.200S Wed Oct 9 01:58:53 2024 -19.19698 -19.18652 -19.18561 -19.18206 -19.18175 -19.13302 -14.57987 -14.57558 -10.32521 -10.28423 -10.26331 -10.25659 -10.22562 -10.21698 -10.21583 -10.20311 -10.18345 -10.18301 -10.16580 -10.16066 -10.15473 -10.15395 -10.15236 -10.15166 -10.14935 -10.14622 -1.25867 -1.25377 -1.13483 -1.08427 -1.07939 -1.04916 -0.92199 -0.85202 -0.84221 -0.81925 -0.80086 -0.77813 -0.75138 -0.74564 -0.73296 -0.70969 -0.69420 -0.66782 -0.64891 -0.63600 -0.60926 -0.59957 -0.58503 -0.57251 -0.56901 -0.56472 -0.55966 -0.55349 -0.55114 -0.54426 -0.53899 -0.53199 -0.51746 -0.51451 -0.48003 -0.47099 -0.46388 -0.45710 -0.45238 -0.44293 -0.43334 -0.42868 -0.42212 -0.41453 -0.41239 -0.40479 -0.40157 -0.38991 -0.38893 -0.38272 -0.37304 -0.36561 -0.35899 -0.35775 -0.35304 -0.34537 -0.34466 -0.34360 -0.33630 -0.33392 -0.33189 -0.33104 -0.32362 -0.32236 -0.31404 -0.31351 -0.30884 -0.30198 -0.29595 -0.28085 -0.27865 -0.11985 -0.11459 -0.06435 -0.03654 -0.01884 0.00444 0.01215 0.01460 0.01646 0.02436 0.02886 0.03179 0.03307 0.04097 0.04708 0.04801 0.05069 0.05547 0.05839 0.06286 0.06438 0.07082 0.07206 0.07486 0.07589 0.08100 0.08363 0.08700 0.09168 0.09448 0.09854 0.09873 0.10388 0.10715 0.10816 0.11187 0.11299 0.11599 0.11793 0.12160 0.12375 0.12598 0.12955 0.13234 0.13491 0.14013 0.14229 0.14564 0.14686 0.14919 0.15175 0.15665 0.16159 0.16403 0.16730 0.16865 0.16960 0.17388 0.17838 0.17946 0.18154 0.18403 0.18521 0.18724 0.19132 0.19171 0.19357 0.19550 0.19810 0.19904 0.20389 0.20477 0.20731 0.20850 0.20987 0.21261 0.21502 0.21655 0.22099 0.22262 0.22569 0.22723 0.22904 0.23052 0.23287 0.23446 0.23600 0.23909 0.24072 0.24230 0.24489 0.24775 0.25135 0.25310 0.25685 0.25825 0.26031 0.26083 0.26604 0.26821 0.27084 0.27292 0.27458 0.27818 0.27924 0.28388 0.28585 0.28682 0.29064 0.29515 0.29965 0.30127 0.30351 0.30570 0.30955 0.31102 0.31373 0.31452 0.32038 0.32256 0.32725 0.32852 0.32974 0.33275 0.33751 0.33962 0.34096 0.34468 0.34660 0.35275 0.35295 0.35627 0.35775 0.36158 0.36381 0.36551 0.36747 0.37025 0.37123 0.37913 0.38121 0.38600 0.39056 0.39309 0.39753 0.40114 0.40257 0.40535 0.40841 0.41091 0.41319 0.41865 0.42214 0.42447 0.42873 0.43162 0.43529 0.43669 0.44151 0.44413 0.44771 0.45057 0.45232 0.45568 0.45951 0.46188 0.46554 0.46841 0.47035 0.47603 0.47739 0.48340 0.48605 0.48971 0.49464 0.49764 0.49922 0.50476 0.50836 0.51130 0.51534 0.51741 0.52332 0.52855 0.53660 0.53860 0.54304 0.54428 0.54990 0.55397 0.55594 0.55789 0.56339 0.56495 0.56629 0.57299 0.57573 0.58007 0.58422 0.58649 0.59051 0.59352 0.59893 0.60065 0.60692 0.60768 0.61086 0.61674 0.61865 0.62239 0.62771 0.63042 0.63459 0.63511 0.63894 0.64259 0.64785 0.65004 0.65169 0.65487 0.65839 0.66214 0.66513 0.66745 0.66965 0.67403 0.67872 0.68251 0.68558 0.68611 0.68970 0.69310 0.69808 0.70376 0.70453 0.70811 0.71164 0.71437 0.71615 0.72025 0.72266 0.72947 0.73032 0.73308 0.73707 0.74164 0.74598 0.75024 0.75372 0.75652 0.76100 0.76358 0.76935 0.77237 0.77351 0.77497 0.78116 0.79088 0.79430 0.79656 0.80242 0.80764 0.80995 0.81295 0.82207 0.82506 0.82897 0.83428 0.83769 0.84744 0.85037 0.85586 0.85873 0.86236 0.86954 0.87433 0.87909 0.88349 0.88772 0.89442 0.89897 0.90660 0.90888 0.91145 0.92307 0.92807 0.93389 0.93719 0.94089 0.94635 0.95007 0.95920 0.96035 0.96656 0.97152 0.97688 0.98046 0.98512 0.99247 0.99390 0.99858 1.00420 1.01460 1.02073 1.02293 1.02375 1.02755 1.02999 1.03803 1.03958 1.04259 1.04718 1.05230 1.05375 1.05625 1.06193 1.06558 1.07129 1.07276 1.07819 1.08204 1.08722 1.08931 1.09663 1.09951 1.10203 1.10768 1.11140 1.11695 1.11918 1.12433 1.12947 1.13122 1.13517 1.14020 1.14131 1.14531 1.14631 1.15345 1.15498 1.16017 1.16608 1.17102 1.17255 1.17671 1.18263 1.18799 1.19023 1.19353 1.20269 1.20333 1.20635 1.20773 1.21144 1.21733 1.22179 1.22534 1.23138 1.23415 1.23655 1.24210 1.24439 1.24836 1.25164 1.25389 1.25863 1.26900 1.27240 1.27426 1.27672 1.28523 1.28614 1.28933 1.29574 1.30020 1.30189 1.30873 1.31025 1.31639 1.31752 1.32037 1.32343 1.32561 1.33115 1.33572 1.33972 1.34603 1.35062 1.35330 1.35855 1.36330 1.36598 1.37359 1.37686 1.38571 1.38889 1.39238 1.40029 1.40319 1.40573 1.40633 1.41141 1.42043 1.42364 1.42872 1.43005 1.43143 1.43760 1.44444 1.44725 1.45155 1.45250 1.45792 1.45957 1.46339 1.47307 1.47985 1.48159 1.48251 1.49459 1.49702 1.50191 1.50818 1.51163 1.51590 1.51804 1.52213 1.52566 1.53311 1.53757 1.53924 1.54449 1.54893 1.55333 1.56009 1.56380 1.56811 1.57011 1.57795 1.58407 1.58743 1.58964 1.59301 1.59793 1.60058 1.60993 1.61302 1.62420 1.62654 1.63168 1.63653 1.63878 1.64482 1.64774 1.65172 1.66239 1.66822 1.67439 1.68452 1.69014 1.69147 1.69541 1.70138 1.70868 1.71187 1.71847 1.72794 1.73030 1.74029 1.74383 1.74915 1.75939 1.76524 1.76944 1.77652 1.77877 1.78209 1.79341 1.79953 1.80494 1.80998 1.82176 1.82344 1.83632 1.84476 1.85678 1.85826 1.86279 1.87650 1.88497 1.89133 1.89827 1.89916 1.90687 1.91628 1.92727 1.93552 1.94640 1.95184 1.96336 1.96439 1.97551 1.97907 1.99149 1.99975 2.00446 2.01332 2.02036 2.02550 2.03374 2.03709 2.05170 2.05435 2.06543 2.07228 2.07604 2.07894 2.09128 2.09613 2.10046 2.11234 2.12744 2.13393 2.13857 2.14168 2.14613 2.15886 2.16734 2.16999 2.17987 2.19494 2.20148 2.21018 2.21569 2.22564 2.23437 2.24485 2.24677 2.26381 2.26437 2.28115 2.29355 2.30452 2.31372 2.32356 2.32575 2.33630 2.34188 2.34704 2.35395 2.36171 2.37184 2.37630 2.39246 2.39835 2.40256 2.41452 2.41791 2.42154 2.42581 2.44773 2.45938 2.47025 2.48529 2.49722 2.50301 2.52541 2.53326 2.53990 2.55701 2.56189 2.57519 2.58739 2.59476 2.60100 2.62689 2.64114 2.65703 2.67854 2.69081 2.70290 2.70805 2.71922 2.73208 2.73779 2.75382 2.76307 2.77128 2.78559 2.78943 2.79976 2.80227 2.81274 2.83005 2.83966 2.84464 2.84997 2.85626 2.86067 2.86813 2.87734 2.87878 2.88547 2.89317 2.89431 2.91421 2.92137 2.92874 2.93714 2.93938 2.94716 2.95501 2.95748 2.96698 2.96870 2.98512 2.98741 2.98857 3.00518 3.00934 3.01703 3.02003 3.02765 3.03322 3.04816 3.05668 3.05896 3.06802 3.07321 3.08166 3.08255 3.09292 3.09809 3.10527 3.11073 3.11194 3.12557 3.12971 3.13922 3.15297 3.15599 3.16198 3.16521 3.16979 3.17360 3.18394 3.19002 3.19390 3.19710 3.20378 3.21219 3.21433 3.21983 3.22114 3.22794 3.23352 3.23872 3.24311 3.24944 3.25785 3.26027 3.27036 3.27087 3.27648 3.27757 3.29166 3.29812 3.30144 3.30847 3.31306 3.32146 3.32484 3.32959 3.33356 3.33802 3.34931 3.35351 3.35691 3.36037 3.36640 3.37371 3.38413 3.39149 3.39474 3.40195 3.40657 3.41689 3.42133 3.42493 3.42745 3.43316 3.44063 3.44582 3.45275 3.45628 3.46543 3.47009 3.47455 3.48429 3.49504 3.50352 3.51634 3.51896 3.52571 3.53100 3.53585 3.54467 3.54795 3.56096 3.56600 3.57199 3.58464 3.59431 3.59984 3.60657 3.61808 3.62242 3.62862 3.63630 3.64240 3.65144 3.65856 3.67044 3.67322 3.68201 3.68505 3.68822 3.69866 3.71105 3.71448 3.72032 3.72240 3.74048 3.75000 3.75899 3.77501 3.77888 3.78690 3.80344 3.81018 3.81436 3.83505 3.83987 3.84649 3.86192 3.88016 3.89060 3.89392 3.89670 3.90669 3.91778 3.92127 3.93041 3.93806 3.94320 3.94503 3.94846 3.95364 3.97448 3.98165 3.99277 3.99765 4.00737 4.01595 4.02424 4.04023 4.04626 4.05748 4.06551 4.07104 4.08475 4.10010 4.10897 4.11758 4.12605 4.13243 4.13874 4.14661 4.15428 4.16640 4.18181 4.18585 4.19943 4.20232 4.20626 4.22820 4.23273 4.23851 4.24247 4.25830 4.27272 4.28075 4.30100 4.30895 4.31276 4.32366 4.33875 4.34392 4.34820 4.35123 4.35774 4.35994 4.36626 4.36756 4.37809 4.38201 4.38760 4.39001 4.40015 4.40174 4.40826 4.41330 4.42811 4.43615 4.44663 4.45720 4.46405 4.47266 4.47961 4.49161 4.49387 4.50072 4.51631 4.52429 4.52746 4.53035 4.53816 4.54836 4.55984 4.57245 4.57732 4.58233 4.59102 4.59735 4.60781 4.61117 4.61816 4.62232 4.63365 4.63891 4.63995 4.65068 4.65974 4.68042 4.68943 4.69265 4.69793 4.71027 4.71192 4.72804 4.73467 4.73556 4.75998 4.76705 4.78104 4.78409 4.78849 4.79789 4.80754 4.82269 4.83292 4.84282 4.84826 4.86593 4.87304 4.88867 4.90425 4.91394 4.92128 4.93459 4.93990 4.96051 4.96850 5.00527 5.00744 5.01505 5.02770 5.03162 5.03242 5.05921 5.06884 5.07061 5.07881 5.09162 5.10623 5.11905 5.12397 5.14062 5.15211 5.15563 5.20163 5.22082 5.25868 5.29891 5.32120 5.33233 5.36446 5.37750 5.37886 5.39663 5.41562 5.43087 5.44133 5.46148 5.47107 5.48121 5.48864 5.49189 5.51917 5.53381 5.54049 5.55259 5.56507 5.57036 5.58004 5.59021 5.59728 5.61103 5.61217 5.61437 5.62879 5.63209 5.64942 5.65354 5.67279 5.68760 5.69545 5.71707 5.73873 5.76263 5.77959 5.78288 5.79212 5.81153 5.81661 5.82134 5.83907 5.84492 5.85729 5.86964 5.88327 5.89531 5.90698 5.91024 5.91866 5.92400 5.95075 5.95755 5.99241 6.05068 6.15942 6.17940 6.23209 6.24869 6.31250 6.34353 6.34660 6.42297 6.42628 6.44742 6.51133 6.59513 6.75092 6.90767 6.93276 6.98665 7.04017 7.11451 7.11913 7.14059 7.15406 7.15866 7.16715 7.17524 7.19070 7.19902 7.21198 7.22712 7.25607 7.26038 7.28374 7.28896 7.30123 7.31809 7.32304 7.33607 7.33633 7.34055 7.35232 7.36778 7.38748 7.39662 7.40783 7.41521 7.44068 7.44772 7.46623 7.48100 7.48712 7.50073 7.51548 7.53680 7.54706 7.56586 7.57544 7.61200 7.62603 7.64824 7.67080 7.68109 7.69635 7.71678 7.75202 7.75363 7.76963 7.77669 7.79580 7.81630 7.82686 7.83468 7.83923 7.85531 7.87803 7.88762 7.90923 7.92790 7.95430 7.98362 8.01324 8.02133 8.04979 8.05668 8.08954 8.09153 8.10726 8.11648 8.11890 8.14313 8.18969 8.19175 8.24407 8.25685 8.27227 8.27929 8.29933 8.35097 8.37839 8.38499 8.41305 8.44591 8.50026 8.50631 8.51148 8.56028 8.57058 8.61733 8.65944 8.70319 8.79287 8.96278 9.36255 10.30278 10.33083 10.36991 10.39179 10.73048 10.75802 11.18243 11.19441 11.21721 11.26510 14.28137 14.28251 14.30085 14.32810 14.33959 14.34552 14.34836 14.38149 14.42696 14.46660 14.47432 14.51134 14.56892 14.58024 14.58772 14.59290 14.64091 14.65199 14.65951 14.69915 14.82056 14.85631 14.86826 14.94542 14.96311 14.98107 15.12796 15.20579 15.41172 15.42243 24.16474 24.26325 24.27759 24.37262 24.40064 24.44936 24.50705 24.53962 24.55626 24.56310 24.57018 24.95336 24.98032 25.15851 25.35888 25.40387 25.74026 25.77525 36.12270 36.13607 50.27417 50.31319 50.33304 50.49390 50.50574 50.51226 1-A. 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 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.436093 -0.438385 -0.401831 -0.466372 -0.443478 -0.789401 -0.029294 -0.005774 -0.221423 -0.139632 -0.376918 -0.132587 1.014667 -0.527705 -0.546931 -0.092624 0.532028 -0.360834 0.295626 0.501747 -0.111111 -0.694582 0.307581 0.139213 -0.080521 -0.484630 0.188637 0.141138 0.162995 0.158047 0.144121 0.165608 0.128893 0.206960 0.143075 0.166320 0.175611 0.160611 0.138222 0.175965 0.191408 0.204644 0.153237 0.175902 0.153458 0.152263 0.166555 0.175756 0.169407 0.190431 -0.00000 9.1578 4.0990 0.0927 10.0337 -173.9445 -167.2145 -161.3116 -6.5519 2.6557 -4.7374 -6.4543 0.2757 6.1786 -6.5519 2.6557 -4.7374 312.8382 47.6867 -4.4747 42.7027 -90.9499 33.5150 -0.4669 6.2544 25.6698 1.5529 -10805.5559 -4112.6712 -1059.6706 69.7956 159.7114 -117.1701 -84.7054 30.8770 2.1852 -2205.1619 -1682.8217 -845.5221 -127.9090 -2.6981 -53.1377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON24 APULGAR 2024-10-09T00:00:00.000 0 Single Point meptyl-dinocap CONF1423 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.5352733 RMSD=4.965e-09 Dipole=-3.3935375,-2.0164012,0.0368363 Quadrupole=-3.5956096,-0.9211665,4.5167761,-5.3495053,-2.3618901,3.2913228 PG=C01 [X(C18H24N2O6)] 0 -0.6183549554 0.7215330826 -0.2673319634 0 1.8461803413 3.4713571756 -1.6398450226 0 0.1582074629 3.3007968277 -0.2929965548 0 5.2737927035 -1.3049176194 0.4130918996 0 5.6539853007 0.7344399136 -0.201069207 0 -0.8521687698 1.1888893407 1.939874813 0 1.1753694759 2.859102386 -0.8141837775 0 4.8918717132 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