Gaussian 16 GINC-DEPAZ15 APULGAR Optimization meptyldinocap CONF4 water EM64L-G16RevC.01 17-Jun-2022 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:-.4802,.6761,1.1233;.478,3.2123,1.1296;1.5649,3.5579,-.678;5.3292,.5209,-1.1233;5.041,-1.5424,-.6597;-1.1077,1.5007,-.8659;1.1767,2.8463,.2149;4.6638,-.3962,-.7048;.3942,-2.0326,1.1959;.0093,-2.9617,.0354;-.9315,-2.3531,-.9996;-2.3615,-2.1711,-.5016;1.2407,-.8801,.7018;-3.2773,-1.5407,-1.5437;1.1242,-2.8059,2.2933;-4.7222,-1.3713,-1.0832;.7799,.434,.6745;2.5311,-1.1282,.2493;1.607,1.4579,.2014;3.3215,-.1014,-.2293;2.876,1.2049,-.2698;-5.4623,-2.6847,-.8726;-1.3963,1.2247,.2691;-2.6801,1.3919,.934;-3.7197,1.9089,.2726;-5.0671,2.1108,.8507;-.5177,-1.634,1.6407;-.4586,-3.8551,.4603;.9228,-3.3103,-.4565;-.9514,-3.0088,-1.8747;-.5331,-1.3986,-1.3614;-2.382,-1.5564,.4049;-2.7494,-3.1498,-.2027;-2.8758,-.5618,-1.8233;-3.2588,-2.1452,-2.4577;.4629,-3.5649,2.7118;2.0104,-3.3196,1.9169;1.435,-2.1501,3.1067;-4.7403,-.7909,-.1556;-5.2612,-.7735,-1.823;2.9106,-2.1404,.2641;3.4998,2.0079,-.6341;-5.0199,-3.2825,-.0747;-6.505,-2.5109,-.6033;-5.4552,-3.292,-1.7801;-2.7648,1.0798,1.9674;-3.5917,2.2064,-.7633;-5.1377,1.7711,1.8821;-5.3364,3.1684,.8091;-5.8155,1.5856,.2535; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3889014/Gau-32242.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3889014/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/water #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 meptyldinocap CONF4 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 1.3593 1.3675 1.2078 1.206 1.2079 1.2075 1.2032 1.4537 1.4543 1.5355 1.5129 1.5282 1.0902 1.5253 1.0944 1.0945 1.5252 1.0937 1.0958 1.5238 1.0955 1.0944 1.3929 1.3898 1.5259 1.0943 1.0959 1.0902 1.0912 1.0901 1.5222 1.0944 1.0933 1.3986 1.3813 1.0812 1.3771 1.3808 1.0801 1.0907 1.0909 1.092 1.4554 1.3362 1.0828 1.4799 1.0854 1.0882 1.0921 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 119.091 124.6254 117.8847 117.4749 124.1673 117.8953 117.9371 110.7539 110.8723 108.6615 110.6513 108.83 106.9536 115.2142 107.919 108.8547 108.9898 109.6862 105.7452 113.8536 108.3619 110.3282 108.4019 110.1593 105.3485 112.9326 110.7726 108.3433 108.8177 110.1078 105.6128 122.6853 119.3347 117.9795 114.1204 108.9226 109.3902 108.9779 109.2007 105.9054 109.7636 112.2361 111.5705 107.2961 107.7775 108.0036 113.9767 109.2855 108.8664 109.4099 109.0095 105.9848 117.9185 121.9742 120.1066 120.7609 119.2456 119.9898 121.394 116.8349 121.7548 119.3896 118.6856 121.9248 117.4538 120.736 121.7957 112.1411 111.1869 111.2052 107.1229 107.4843 107.4615 121.3692 110.5917 128.0386 120.3089 118.1502 121.5393 124.5937 119.1206 116.2854 112.7523 109.9817 110.1657 108.81 108.8821 106.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -119.8859 60.3967 -0.2904 179.4622 34.726 -143.8331 -146.6212 34.8196 179.658 -0.419 -0.1329 179.7902 -66.9419 171.0348 56.7175 169.8189 47.7956 -66.5217 52.5495 -69.4738 176.2089 110.9759 -68.7899 -125.6573 54.5768 -8.4142 171.82 -62.6737 56.5482 177.926 174.0281 -66.75 54.6277 55.6367 174.8586 -63.7636 -71.9612 167.3453 52.4869 49.4843 -71.2092 173.9323 164.8196 44.1261 -70.7324 179.0425 56.6936 -58.7118 -60.2864 177.3647 61.9593 54.5038 -67.845 176.7495 178.8526 -59.1307 56.1963 -57.7105 64.3061 179.6332 57.6014 179.6181 -65.0549 0.5373 -179.7397 -179.6938 0.0291 178.896 -0.3982 -0.8809 179.8249 -67.0346 55.7138 171.0476 170.9792 -66.2724 49.0614 55.725 178.4734 -66.1928 63.5242 -176.567 -56.8593 -59.1562 60.7526 -179.5398 -174.6369 -54.7281 64.9795 2.4411 -179.0709 -177.2703 1.2177 -179.542 0.5375 -0.253 179.8265 177.007 -1.6314 -1.5465 179.815 -179.244 -0.6209 0.677 179.3001 -179.7301 -0.1841 0.0018 179.5477 179.4957 -0.3147 -0.0345 -179.845 -1.2424 120.3939 -123.1036 178.573 -59.7908 56.7117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2494.9273429106 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= 1.04D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.39D-07 NBFU= 713 Berny optimization. local minimum Step number 21 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00311 0.00438 0.00449 0.00457 0.00503 0.00717 0.00955 0.00991 0.01010 0.01090 0.01302 0.01658 0.01839 0.01885 0.01941 0.02069 0.02188 0.02258 0.02306 0.02329 0.02370 0.02449 0.02884 0.03459 0.03493 0.03527 0.03638 0.03701 0.04025 0.04629 0.04810 0.04848 0.04856 0.04868 0.05002 0.05203 0.05440 0.05502 0.05587 0.05680 0.05912 0.06754 0.07216 0.07660 0.08501 0.08587 0.08604 0.08625 0.08675 0.09540 0.10894 0.11129 0.12316 0.12340 0.12426 0.12481 0.13253 0.15516 0.15903 0.15973 0.15981 0.15998 0.15999 0.16000 0.16005 0.16007 0.16009 0.16041 0.16045 0.16108 0.17177 0.19062 0.19644 0.21321 0.21945 0.21976 0.22066 0.22336 0.22943 0.23117 0.23661 0.24864 0.24977 0.24989 0.25002 0.25040 0.25244 0.25586 0.26996 0.28064 0.28655 0.29261 0.29771 0.29995 0.30152 0.30420 0.30624 0.31179 0.32380 0.33364 0.34124 0.34170 0.34283 0.34286 0.34301 0.34330 0.34369 0.34432 0.34456 0.34559 0.34587 0.34598 0.34603 0.34711 0.34718 0.34737 0.34800 0.34839 0.34935 0.35050 0.35330 0.35383 0.35675 0.35929 0.36128 0.37014 0.38633 0.39522 0.42018 0.44342 0.46883 0.48655 0.48846 0.49954 0.51655 0.57215 0.58925 0.88291 0.99621 1.00993 1.01148 1.01876 1.33214 -2.29895173e-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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1.92182 1.89288 1.89617 1.92010 1.85370 2.12730 2.09712 2.05836 1.99070 1.89505 1.90835 1.90451 1.90370 1.85681 1.91177 1.95014 1.94190 1.87980 1.88917 1.88899 1.98931 1.90375 1.90058 1.91108 1.90164 1.85251 2.05452 2.13155 2.09704 2.10491 2.09338 2.08475 2.12333 2.03402 2.12570 2.08032 2.06833 2.13453 2.04556 2.10951 2.12793 1.95152 1.93952 1.93526 1.87573 1.87860 1.88010 2.11676 1.92048 2.24593 2.10392 2.04595 2.13321 2.17949 2.06541 2.03826 1.96132 1.91866 1.91582 1.90487 1.90540 1.85466 -2.09681 1.05826 0.00488 3.14094 0.59675 -2.52690 -2.56640 0.59314 3.13890 -0.00356 -0.00186 3.13887 -1.18041 2.97699 0.97329 2.94019 0.81440 -1.18929 0.87730 -1.24849 3.03100 1.88234 -1.22833 -2.23906 0.93345 -0.18230 2.99021 -1.08915 0.99240 3.10599 3.03918 -1.16245 0.95114 0.98149 3.06304 -1.10655 -1.27304 2.89854 0.87881 0.84004 -1.27157 2.99189 2.87186 0.76026 -1.25947 3.12257 0.99659 -1.02490 -1.04824 3.10897 1.08748 0.96794 -1.15804 3.10365 3.10254 -1.05301 0.96606 -1.04035 1.08728 3.10636 0.98206 3.10970 -1.15441 0.03950 -3.11529 -3.13236 -0.00396 3.10290 -0.01986 -0.00898 -3.13174 -1.21039 0.93124 2.94574 2.95038 -1.19118 0.82332 0.92863 3.07026 -1.19843 1.09027 -3.09697 -1.00641 -1.04735 1.04859 3.13916 -3.06645 -0.97050 1.12006 0.02680 -3.13368 -3.10099 0.02171 -3.13743 0.00506 -0.01458 3.12792 3.09846 -0.02332 -0.02516 3.13624 -3.12877 -0.00721 0.01193 3.13348 -3.13087 -0.00420 0.00467 3.13134 3.12744 -0.00588 0.00153 -3.13179 -0.01402 2.11121 -2.13791 3.11941 -1.03855 0.99552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000790 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.423854e-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 1.3742 1.3918 1.2264 1.2258 1.2284 1.2282 1.2108 1.4688 1.4681 1.5467 1.5197 1.537 1.0897 1.5348 1.096 1.0958 1.5334 1.0961 1.0968 1.5322 1.0963 1.096 1.4008 1.395 1.5358 1.0956 1.0983 1.093 1.0936 1.0932 1.532 1.0958 1.096 1.4068 1.3886 1.0808 1.3833 1.386 1.0798 1.0937 1.0944 1.0955 1.456 1.3405 1.0832 1.4857 1.0874 1.0913 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 119.3867 123.981 118.3855 117.6209 123.4836 118.2655 118.2509 110.4318 111.1298 108.4391 111.2073 107.7908 107.7026 114.7867 107.7824 108.3653 109.1169 110.0106 106.4332 113.6945 108.6375 109.9096 108.559 109.6176 106.1313 113.1786 110.1118 108.454 108.6425 110.0136 106.2096 121.8861 120.1559 117.9353 114.0585 108.5783 109.3406 109.1207 109.0742 106.3876 109.5366 111.7347 111.2625 107.7048 108.2417 108.2313 113.9785 109.0773 108.8951 109.4972 108.956 106.141 117.7157 122.1276 120.1521 120.6024 119.9416 119.4473 121.6579 116.5408 121.793 119.1938 118.5063 122.2999 117.202 120.8664 121.9215 111.8139 111.1263 110.8821 107.4714 107.6358 107.7217 121.2813 110.0363 128.6815 120.5457 117.2246 122.2239 124.8758 118.3389 116.7838 112.3753 109.931 109.7679 109.1413 109.1712 106.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -120.1291 60.6437 0.2742 179.9585 34.189 -144.7846 -147.0468 33.9796 179.8531 -0.1963 -0.0986 179.852 -67.6286 170.5729 55.7693 168.4659 46.6674 -68.1362 50.2699 -71.5286 173.6677 107.8595 -70.3701 -128.2797 53.4907 -10.4363 171.3341 -62.4002 56.8645 177.9639 174.1368 -66.5985 54.5008 56.24 175.5046 -63.396 -72.9404 166.0735 50.3513 48.1297 -72.8564 171.4215 164.5449 43.5589 -72.1633 178.9066 57.0973 -58.7255 -60.0634 178.1273 62.3044 55.4556 -66.3538 177.8234 177.7606 -60.335 55.3498 -59.6101 62.2943 177.9791 56.2659 178.1703 -66.1449 2.2628 -178.494 -179.4698 -0.2267 177.7851 -1.1365 -0.5135 -179.435 -69.3553 53.3512 168.7734 169.0395 -68.254 47.1683 53.2013 175.9078 -68.67 62.4685 -177.4427 -57.6621 -60.0082 60.0806 179.8612 -175.6938 -55.605 64.1756 1.5321 -179.5483 -177.6767 1.2429 -179.7625 0.2889 -0.8356 179.2157 177.531 -1.3338 -1.4412 179.6941 -179.2649 -0.413 0.6841 179.536 -179.3861 -0.2413 0.2682 179.413 179.1877 -0.3373 0.0867 -179.4383 -0.7994 120.9672 -122.489 178.7323 -59.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0607598560 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:-.4802,.6761,1.1233;.478,3.2123,1.1296;1.5649,3.5579,-.678;5.3292,.5209,-1.1233;5.041,-1.5424,-.6597;-1.1077,1.5007,-.8659;1.1767,2.8463,.2149;4.6638,-.3962,-.7048;.3942,-2.0326,1.1959;.0093,-2.9617,.0354;-.9315,-2.3532,-.9996;-2.3615,-2.1711,-.5016;1.2407,-.8802,.7018;-3.2773,-1.5407,-1.5437;1.1242,-2.8059,2.2933;-4.7222,-1.3713,-1.0832;.7799,.434,.6745;2.5311,-1.1282,.2493;1.607,1.4579,.2014;3.3215,-.1014,-.2293;2.876,1.2049,-.2698;-5.4623,-2.6847,-.8726;-1.3963,1.2247,.2691;-2.6802,1.3919,.934;-3.7197,1.909,.2726;-5.0671,2.1108,.8507;-.5177,-1.634,1.6407;-.4586,-3.8551,.4603;.9228,-3.3103,-.4565;-.9514,-3.0088,-1.8747;-.5331,-1.3986,-1.3614;-2.382,-1.5564,.4049;-2.7493,-3.1498,-.2027;-2.8758,-.5619,-1.8233;-3.2588,-2.1452,-2.4576;.4629,-3.5649,2.7118;2.0104,-3.3195,1.9169;1.435,-2.1501,3.1067;-4.7403,-.7909,-.1556;-5.2612,-.7735,-1.823;2.9106,-2.1404,.2641;3.4998,2.0079,-.6341;-5.0199,-3.2825,-.0747;-6.505,-2.5109,-.6033;-5.4552,-3.292,-1.7801;-2.7648,1.0798,1.9674;-3.5917,2.2064,-.7633;-5.1377,1.771,1.882;-5.3364,3.1684,.8091;-5.8155,1.5856,.2535; 0.000000 2.711135 0.000000 3.966358 2.137394 0.000000 6.230621 5.987790 4.857136 0.000000 6.211592 6.828564 6.172250 2.134337 0.000000 2.242897 3.070199 3.377909 6.516105 6.863548 0.000000 2.877507 1.207764 1.206016 4.943930 5.912612 2.863053 0.000000 5.563501 5.822986 5.023837 1.207890 1.207524 6.077337 4.849765 0.000000 2.847305 5.246008 6.011353 6.021116 5.027504 4.357808 5.037740 4.951792 0.000000 3.828421 6.287675 6.740485 6.463165 5.273974 4.687485 5.926885 5.366014 1.535530 0.000000 3.726528 6.123262 6.424650 6.889972 6.036771 3.860155 5.740548 5.934974 2.584582 1.525334 0.000000 3.779763 6.301160 6.947616 8.171942 7.430792 3.896983 6.181142 7.248922 3.239532 2.556239 1.525164 0.000000 2.358171 4.184818 4.658924 4.691522 4.090771 3.693320 3.758704 3.732388 1.512892 2.508602 3.127732 4.011305 0.000000 4.455503 6.621201 7.084685 8.859994 8.365112 3.796952 6.494372 8.066938 4.607284 3.913407 2.541480 1.523780 5.088313 0.000000 4.008435 6.163639 7.037136 6.357899 5.065275 5.788638 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8.764671 5.878703 7.173272 5.906850 6.785869 5.307957 6.986693 8.137078 6.988325 8.118890 7.232051 6.156671 6.031533 8.809613 9.295609 4.292215 0.000000 6.211167 8.662484 9.593321 11.195289 10.348691 6.228781 8.789807 10.229500 5.784650 5.074634 4.310573 2.944616 6.848141 2.872163 6.673069 2.188233 7.010036 7.959139 8.229181 9.021428 9.169872 1.093710 5.822197 5.364507 5.358400 5.469814 5.204880 4.648999 5.974664 4.443987 5.054928 3.278933 2.292337 3.892475 3.142090 6.207091 7.357543 7.376383 2.521586 3.077147 8.135761 10.122873 0.000000 7.069968 9.214397 10.162615 12.359048 11.726864 6.724055 9.445858 11.484953 7.214573 6.602024 5.623090 4.192668 8.111460 3.518286 8.216815 2.180161 8.024734 9.283344 9.129625 10.220788 10.177892 1.094368 6.391828 5.674972 5.252384 4.992922 6.529628 6.312241 7.509305 5.739997 6.157078 4.414490 3.853143 4.316112 3.764123 7.812257 8.960310 8.832262 2.512187 2.475987 9.585742 11.054439 1.764240 0.000000 7.001348 9.234923 9.853590 11.566487 10.846757 6.441850 9.234261 10.687702 6.777556 5.840967 4.734964 3.590907 7.625943 2.822257 7.851562 2.177923 7.702806 8.625445 8.757602 9.548395 9.632710 1.095461 6.349530 6.021883 5.729466 5.893005 6.329794 5.588409 6.579827 4.548440 5.328902 4.234416 3.215190 3.761835 2.564572 7.524429 8.421279 8.626115 3.076492 2.527666 8.832293 10.498539 1.766978 1.768477 0.000000 2.452747 3.970893 5.692679 8.721834 8.679914 3.313080 4.676309 8.051964 4.484599 5.224467 4.804357 4.016547 4.638014 4.285133 5.508390 4.297632 3.826697 5.996813 4.735316 6.584354 6.080555 5.447093 2.176303 1.083151 2.125708 2.784097 3.508081 5.610201 6.177277 5.800379 4.578462 3.019680 4.699402 3.953217 5.369160 5.691450 6.492303 5.438295 3.406911 4.767042 6.760325 6.859225 5.400152 5.815032 6.342382 0.000000 3.965378 4.614373 5.420421 9.188888 9.505981 2.595977 4.962118 8.736207 6.137394 6.288517 5.167851 4.439561 5.959710 3.648298 7.542821 3.631729 4.969214 7.098748 5.394228 7.369685 6.630649 5.137287 2.613592 2.088808 1.087359 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9.887087 9.105613 6.506811 5.889230 6.804469 3.542229 2.551124 1.782327 0.000000 5.497551 6.580751 7.790842 11.378608 11.420587 4.861902 7.161710 10.781823 7.239371 7.336325 6.304919 5.052485 7.523612 4.243055 8.450621 3.256034 6.744126 8.823355 7.475992 9.360130 8.779276 4.313782 4.439684 3.220176 2.123395 1.095617 6.333219 7.562453 8.301290 6.900556 6.182892 4.598166 5.548594 4.014687 5.086318 8.437544 9.370145 8.652961 2.557783 2.939149 9.537950 9.437381 4.896148 4.145324 5.129484 3.553759 2.534033 1.782274 1.753409 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:-.3176,.7971,1.065;.7957,3.3002,.8832;1.9497,3.4446,-.9429;5.5266,.1225,-1.1527;5.0918,-1.9125,-.5597;-.9252,1.5397,-.9923;1.4946,2.8106,.0023;4.781,-.7302,-.6774;.3606,-1.9562,1.2834;-.1248,-2.8806,.1423;-1.0312,-2.202,-.894;-2.4438,-1.9053,-.3767;1.3115,-.901,.7432;-3.3301,-1.2042,-1.4115;1.0142,-2.7675,2.4134;-4.7665,-.9459,-.9334;.936,.4435,.6272;2.5874,-1.2629,.3106;1.8348,1.3845,.0927;3.4471,-.3142,-.227;3.0919,1.0194,-.3545;-5.6095,-2.2159,-.7804;-1.2208,1.3599,.168;-2.4772,1.6531,.8429;-3.5034,2.1911,.1687;-4.83,2.5126,.7553;-.5042,-1.4422,1.702;-.6647,-3.7188,.5972;.7541,-3.3096,-.352;-1.1107,-2.8549,-1.7708;-.5656,-1.2737,-1.2465;-2.3925,-1.2797,.5221;-2.9051,-2.8498,-.0662;-2.8643,-.2497,-1.6805;-3.3602,-1.8042,-2.3309;.2763,-3.4448,2.8512;1.8467,-3.3746,2.0469;1.3902,-2.1135,3.2047;-4.7351,-.4105,.0222;-5.2614,-.2735,-1.6434;2.9073,-2.2931,.3766;3.7681,1.7535,-.7667;-5.1967,-2.889,-.0237;-6.6346,-1.9753,-.4821;-5.6581,-2.7685,-1.7251;-2.544,1.4054,1.8952;-3.37,2.4063,-.8888;-4.892,2.2482,1.8122;-5.0405,3.582,.6394;-5.6163,1.9837,.2053; 0.2925892 0.1335780 0.1038044 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= 731 727 727 727 731 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= 1.08D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.62D-07 NBFU= 713 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= 734 734 734 734 734 MxSgAt= 50 MxSgA2= 50. 1 -3.20950875e+00 -1.62306703e+00 1.81052354e+00 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 -0.002728818 -0.004204442 0.012199473 -0.016812450 0.010840198 0.021622548 0.008717163 0.018797591 -0.021816821 0.018658104 0.022591380 -0.011030862 0.011294750 -0.029252675 0.000649240 0.002793272 0.003678214 -0.016093406 0.005369309 -0.016764076 0.000100296 -0.018115634 0.004083103 0.006137781 -0.002536571 0.000804207 0.002314949 0.000745159 -0.004149665 -0.001640320 0.000787603 0.000731664 -0.003052684 -0.000756794 -0.000219676 0.002739130 0.000402136 -0.002044725 0.001730055 0.000901832 0.001734914 -0.002300183 0.001618419 -0.002905564 0.003876564 -0.001615053 0.002841538 0.000576688 0.005386173 -0.003167263 -0.001464193 0.000652636 -0.005755781 0.000627966 0.002753472 -0.004263069 -0.000172014 -0.005172074 0.001390833 0.001599391 0.003676578 0.004427562 -0.001843929 -0.002395636 -0.002771641 0.000963168 -0.011791084 0.000620918 0.006213881 0.000433138 -0.000488974 0.001392115 -0.002357688 0.000881238 -0.001352400 -0.002320294 0.000124287 0.001143722 -0.000075808 0.001714611 -0.001430172 -0.000908920 -0.000780852 0.000859166 0.001449423 0.000325510 -0.000019480 -0.000373709 -0.001364590 -0.001407025 0.000243601 0.001637460 0.001158503 0.000912294 0.001301001 0.000201913 -0.000441070 -0.001250530 -0.000144117 0.001078967 0.001501723 0.000324536 -0.000165299 -0.001310531 -0.001208645 -0.001603785 -0.001421251 0.000522976 0.001316640 -0.000485933 -0.001067427 0.000633701 0.001763113 0.001332433 0.000312216 0.000935228 0.001130665 -0.001046187 0.001021197 -0.001313443 0.000982452 0.000805925 -0.000845500 -0.000192834 -0.000124577 -0.000041377 0.001163407 -0.000857327 0.001409751 -0.002377326 0.000534624 0.000559473 0.000314495 -0.001124966 -0.002167691 0.001387622 -0.000701183 0.000200909 0.001311652 -0.000139965 -0.001282927 0.000428754 -0.000868355 0.002083916 -0.000589989 0.002717689 -0.000290003 -0.001347942 -0.001388116 -0.001686587 0.029252675 0.006032755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.45184507627 -1261.45187323575 -0.000028159484 -1261.45187327384 -0.000000038085 -1261.45187351788 -0.000000244042 -1261.45187353060 -0.000000012717 -1261.45187353878 -0.000000008182 -1261.45187353929 -0.000000000516 -1261.45187353935 -0.000000000059 -1261.45187353928 0.000000000077 -1261.45187353938 -0.000000000108 -1261.45187354 10 1.256381829725e+03 -7.910118386241e+03 2.908492966857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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) PT286871.300S 2022-06-17T17:46:43.000 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 0.131351 0.022402 -0.035407 -0.064156 -0.071589 -0.210584 -0.162162 -0.129847 0.435656 -0.449174 -0.458076 -0.019975 1.155654 -0.221606 -0.713929 -0.360055 0.096459 -0.688699 0.346978 -0.420846 -0.166320 -0.575328 -0.655476 -0.028687 0.165866 -0.779041 0.168965 0.152680 0.164359 0.149738 0.144856 0.124523 0.140044 0.135354 0.140407 0.160173 0.167223 0.158266 0.149965 0.147305 0.205584 0.210483 0.141117 0.144663 0.143751 0.179520 0.191367 0.168320 0.184629 0.183300 -0.00000 -19.20057 -19.18803 -19.18749 -19.18323 -19.18300 -19.13680 -14.58273 -14.57807 -10.32982 -10.28821 -10.26617 -10.25839 -10.22779 -10.21811 -10.21756 -10.20537 -10.18571 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0.49721 0.50057 0.51116 0.51460 0.52169 0.52647 0.53034 0.53703 0.54121 0.54386 0.55366 0.56509 0.56621 0.57431 0.58268 0.58827 0.59064 0.59849 0.60583 0.61616 0.61830 0.62643 0.63429 0.63867 0.64134 0.64419 0.64922 0.65108 0.65431 0.65925 0.66613 0.67263 0.67521 0.68261 0.68453 0.68833 0.69426 0.69613 0.70169 0.70665 0.70774 0.71254 0.71563 0.71866 0.72382 0.72716 0.72848 0.73254 0.73750 0.73757 0.73966 0.74991 0.75259 0.75695 0.76230 0.76486 0.76982 0.78628 0.79245 0.79478 0.80032 0.80499 0.81253 0.81325 0.81833 0.82778 0.83252 0.83824 0.84382 0.84986 0.85395 0.86245 0.87172 0.87657 0.88802 0.89677 0.90791 0.91901 0.92521 0.93008 0.93668 0.94137 0.94321 0.94971 0.95903 0.96384 0.97744 0.98197 0.99381 0.99684 1.00042 1.01341 1.02343 1.02693 1.02863 1.04028 1.04734 1.05749 1.06215 1.06494 1.07045 1.07645 1.07841 1.09751 1.10459 1.11123 1.11787 1.13228 1.13795 1.15002 1.16418 1.16495 1.16991 1.17559 1.18201 1.18944 1.19803 1.20372 1.21160 1.21853 1.23132 1.23274 1.24242 1.24802 1.26155 1.26501 1.27367 1.27829 1.28157 1.29592 1.30389 1.31634 1.31915 1.33509 1.34507 1.35599 1.37247 1.38101 1.39182 1.41073 1.41751 1.42651 1.43607 1.44070 1.45296 1.46546 1.48050 1.48469 1.48729 1.48902 1.49281 1.51046 1.51546 1.52551 1.52932 1.54459 1.55140 1.55567 1.56301 1.56791 1.56917 1.57379 1.58114 1.58777 1.59107 1.59431 1.60246 1.60869 1.61572 1.61945 1.62625 1.63549 1.63807 1.64285 1.65341 1.65387 1.66361 1.66462 1.67091 1.67659 1.68532 1.69192 1.69668 1.70371 1.71630 1.71746 1.72634 1.72970 1.73737 1.74024 1.74234 1.75660 1.75910 1.77273 1.77591 1.77976 1.78300 1.79801 1.79918 1.80182 1.81124 1.81276 1.82272 1.83217 1.83961 1.84964 1.85587 1.86702 1.87124 1.87473 1.88162 1.89467 1.89646 1.90670 1.91551 1.91893 1.94315 1.94711 1.96613 1.97453 1.98811 1.99192 1.99865 2.00538 2.01795 2.02670 2.03410 2.04698 2.05112 2.06179 2.07289 2.07665 2.08038 2.10100 2.11063 2.12225 2.13696 2.15210 2.15345 2.16716 2.18036 2.18841 2.19902 2.21426 2.21936 2.22685 2.23685 2.25650 2.25944 2.26522 2.27152 2.28596 2.29369 2.29912 2.31473 2.32132 2.33939 2.34569 2.35970 2.36362 2.36593 2.38267 2.39741 2.40207 2.42436 2.43742 2.44808 2.45872 2.46529 2.46993 2.47697 2.47944 2.48678 2.49495 2.52446 2.53872 2.54304 2.54896 2.55357 2.56018 2.56654 2.57554 2.57898 2.59096 2.59567 2.59986 2.61409 2.62014 2.63764 2.65000 2.65182 2.65658 2.66651 2.67282 2.68162 2.68816 2.69520 2.70310 2.70990 2.71657 2.73669 2.74193 2.74458 2.74722 2.75765 2.76198 2.76854 2.77581 2.78143 2.79149 2.80708 2.81126 2.81530 2.81758 2.82700 2.83056 2.83771 2.84166 2.85033 2.85225 2.85617 2.87566 2.88141 2.88406 2.88831 2.89889 2.90322 2.91175 2.92739 2.94014 2.95188 2.95433 2.96120 2.97821 2.98780 2.99351 3.02485 3.03486 3.04216 3.05125 3.05771 3.06988 3.08087 3.08557 3.09540 3.10629 3.11727 3.13433 3.16261 3.19472 3.20440 3.21235 3.23018 3.25303 3.26312 3.27388 3.29470 3.31136 3.31602 3.34349 3.34501 3.34940 3.35341 3.38291 3.39722 3.42768 3.47256 3.47586 3.49545 3.54011 3.56156 3.56890 3.58893 3.62630 3.63869 3.67815 3.69727 3.72338 3.75989 3.77581 3.79069 3.79488 3.80153 3.80943 3.81057 3.81405 3.82796 3.83831 3.84368 3.85360 3.87716 3.88095 3.89250 3.90154 3.92874 3.95000 4.03563 4.08129 4.10667 4.13603 4.16085 4.19455 4.21562 4.24734 4.29927 4.35008 4.38253 4.40835 4.41741 4.50076 4.53068 4.69315 4.73606 4.83727 4.97484 4.99663 5.02389 5.07215 5.08269 5.09886 5.14765 5.15678 5.17372 5.21583 5.30601 5.42974 5.67000 5.73531 5.75834 5.96093 6.23095 6.24157 23.53346 23.76542 23.84735 23.88271 23.88556 23.90940 23.91842 23.92397 23.94540 23.96142 23.97039 23.98455 23.99415 23.99706 24.02493 24.07137 24.14945 24.22266 35.37435 35.40704 49.87039 49.87768 49.95826 49.98103 49.98261 50.03151 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 0.119458 0.020014 -0.039617 -0.066123 -0.074112 -0.203688 -0.165310 -0.138549 0.448065 -0.468524 -0.422911 -0.059336 1.083825 -0.209024 -0.694291 -0.354414 0.140919 -0.678855 0.317781 -0.418399 -0.128765 -0.588168 -0.674055 -0.013090 0.173494 -0.786935 0.169408 0.153444 0.164358 0.149901 0.144140 0.129251 0.139531 0.136220 0.138586 0.161431 0.167989 0.159467 0.149259 0.150357 0.206457 0.213334 0.141765 0.145720 0.144120 0.181111 0.193183 0.170529 0.185240 0.185813 -0.00000 -3.33926228e+00 -1.69619903e+00 1.81581497e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4876 -4.3113 4.6153 10.5796 -169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923 -3.3959 -3.3472 6.7431 -8.1958 7.0509 0.6923 -289.9395 -50.5227 5.3842 -45.3595 112.0321 68.6924 -2.6199 -5.5356 13.1923 -5.3958 -10397.1259 -4076.3529 -1052.3002 -28.8417 263.5650 -158.6413 -3.4758 -49.7029 9.2510 -2173.3492 -1738.8454 -834.6615 -3.7554 16.7885 -22.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1261.4518735 3.87E-9 4.643E-6 -1.630718,-3.502531,5.133249,-6.2661525,4.8569964,0.4802877 C01 [X(C18H24N2O6)] -3.2062038 -2.0354178 1.7036077 0.000020991 -0.000007684 -0.000009837 -0.000002843 0.000003079 -0.000004586 -0.000002029 -0.000000185 -0.000005227 0.000002645 0.000001373 -0.000001299 0.000002468 -0.000004382 0.000005654 0.000000276 -0.000004025 0.000002476 0.000003734 0.000001743 -0.000006498 -0.000002952 0.000000330 0.000001977 -0.000001278 0.000000331 0.000002945 -0.000000404 0.000001508 0.000005679 -0.000000757 -0.000002740 0.000004242 0.000000139 -0.000000045 -0.000000387 0.000009061 0.000001414 0.000000563 -0.000000498 -0.000004818 0.000004746 -0.000001929 0.000003343 0.000005742 0.000001409 -0.000003263 -0.000002133 -0.000024891 0.000011682 0.000012225 0.000001137 0.000000043 0.000001691 0.000006464 -0.000008444 -0.000007185 -0.000005930 0.000001100 0.000002977 0.000000170 0.000001651 0.000000350 0.000000708 -0.000000810 0.000002555 -0.000008246 0.000008234 -0.000013392 0.000000731 0.000000990 -0.000002028 0.000000308 0.000001208 -0.000006783 -0.000000729 0.000000129 -0.000005773 0.000000548 0.000001911 0.000001214 0.000000438 0.000000074 0.000005207 0.000000178 -0.000000756 0.000005470 0.000000945 -0.000002941 0.000003582 0.000000425 -0.000002138 0.000001860 -0.000000864 0.000000025 0.000000695 0.000000533 -0.000000360 0.000003950 0.000000961 -0.000001962 -0.000001567 0.000001436 -0.000003923 0.000001234 -0.000000093 0.000005011 0.000006056 -0.000000946 0.000003971 0.000006610 -0.000001125 0.000005253 0.000003778 0.000000242 -0.000000296 -0.000001471 0.000000708 -0.000004055 -0.000002528 -0.000000034 0.000001498 0.000004271 -0.000000302 -0.000000802 -0.000002899 0.000000157 -0.000000775 0.000002579 0.000000912 -0.000001785 0.000000911 0.000000973 -0.000003643 0.000002660 -0.000000548 0.000002695 -0.000004220 -0.000000248 -0.000002482 -0.000005848 -0.000000990 0.000002772 -0.000006404 -0.000000455 0.000000450 -0.000008072 -0.000000610 0.000000494 -0.000005763 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:-.4729,.6552,1.1083;.4426,3.2431,1.0549;1.5914,3.5639,-.7519;5.4177,.5437,-1.0864;5.14,-1.5451,-.5941;-1.1257,1.4459,-.9171;1.1822,2.852,.1582;4.7384,-.3862,-.6586;.4169,-2.0444,1.2023;.0112,-2.948,.0145;-.94,-2.2931,-.9966;-2.3741,-2.1321,-.4786;1.2854,-.8938,.7212;-3.3069,-1.4533,-1.487;1.1259,-2.8555,2.2986;-4.7616,-1.3306,-1.0101;.8068,.4215,.6655;2.5879,-1.1344,.2834;1.6322,1.454,.1841;3.3738,-.0972,-.201;2.9163,1.2094,-.2685;-5.5038,-2.6681,-.9249;-1.4125,1.1884,.2307;-2.6915,1.3505,.9075;-3.753,1.8388,.2503;-5.1037,2.0278,.8395;-.4876,-1.6196,1.637;-.4641,-3.8464,.4245;.9234,-3.2833,-.4916;-.9637,-2.9076,-1.904;-.5464,-1.3156,-1.3007;-2.3765,-1.5482,.4492;-2.7619,-3.1234,-.2172;-2.9157,-.4538,-1.7064;-3.2853,-2.0092,-2.4339;.4409,-3.6082,2.6971;2.0052,-3.3778,1.9112;1.4456,-2.2128,3.1232;-4.7772,-.8407,-.0301;-5.3038,-.6655,-1.6919;2.9869,-2.1386,.3035;3.5353,2.0127,-.6395;-5.0437,-3.3426,-.1971;-6.546,-2.5225,-.6248;-5.5041,-3.177,-1.895;-2.7443,1.0484,1.9463;-3.6313,2.114,-.7946;-5.1504,1.7091,1.8821;-5.3964,3.0819,.7724;-5.8434,1.4663,.2581; Gaussian 16 GINC-DEPAZ15 APULGAR Optimization meptyldinocap CONF4 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:-.4729,.6552,1.1083;.4426,3.2431,1.0549;1.5914,3.5639,-.7519;5.4177,.5437,-1.0864;5.14,-1.5451,-.5941;-1.1257,1.4459,-.9171;1.1822,2.852,.1582;4.7384,-.3862,-.6586;.4169,-2.0444,1.2023;.0112,-2.948,.0145;-.94,-2.2931,-.9966;-2.3741,-2.1321,-.4786;1.2854,-.8938,.7212;-3.3069,-1.4533,-1.487;1.1259,-2.8555,2.2986;-4.7616,-1.3306,-1.0101;.8068,.4215,.6655;2.5879,-1.1344,.2834;1.6322,1.454,.1841;3.3738,-.0972,-.201;2.9163,1.2094,-.2685;-5.5038,-2.6681,-.9249;-1.4125,1.1884,.2307;-2.6915,1.3505,.9075;-3.753,1.8388,.2503;-5.1037,2.0278,.8395;-.4876,-1.6196,1.637;-.4641,-3.8464,.4245;.9234,-3.2833,-.4916;-.9637,-2.9076,-1.904;-.5464,-1.3156,-1.3007;-2.3765,-1.5482,.4492;-2.7619,-3.1234,-.2172;-2.9157,-.4538,-1.7064;-3.2853,-2.0092,-2.4339;.4409,-3.6082,2.6971;2.0052,-3.3778,1.9112;1.4456,-2.2128,3.1232;-4.7772,-.8407,-.0301;-5.3038,-.6655,-1.6919;2.9869,-2.1386,.3035;3.5353,2.0127,-.6395;-5.0437,-3.3426,-.1971;-6.546,-2.5225,-.6248;-5.5041,-3.177,-1.895;-2.7443,1.0484,1.9463;-3.6313,2.114,-.7946;-5.1504,1.7091,1.8821;-5.3964,3.0819,.7724;-5.8434,1.4663,.2581; Optimization meptyldinocap CONF4 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: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/water/CONF4/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 1.3742 1.3918 1.2264 1.2258 1.2284 1.2282 1.2108 1.4688 1.4681 1.5467 1.5197 1.537 1.0897 1.5348 1.096 1.0958 1.5334 1.0961 1.0968 1.5322 1.0963 1.096 1.4008 1.395 1.5358 1.0956 1.0983 1.093 1.0936 1.0932 1.532 1.0958 1.096 1.4068 1.3886 1.0808 1.3833 1.386 1.0798 1.0937 1.0944 1.0955 1.456 1.3405 1.0832 1.4857 1.0874 1.0913 1.0961 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50 119.3867 123.981 118.3855 117.6209 123.4836 118.2655 118.2509 110.4318 111.1298 108.4391 111.2073 107.7908 107.7026 114.7867 107.7824 108.3653 109.1169 110.0106 106.4332 113.6945 108.6375 109.9096 108.559 109.6176 106.1313 113.1786 110.1118 108.454 108.6425 110.0136 106.2096 121.8861 120.1559 117.9353 114.0585 108.5783 109.3406 109.1207 109.0742 106.3876 109.5366 111.7347 111.2625 107.7048 108.2417 108.2313 113.9785 109.0773 108.8951 109.4972 108.956 106.141 117.7157 122.1276 120.1521 120.6024 119.9416 119.4473 121.6579 116.5408 121.793 119.1938 118.5063 122.2999 117.202 120.8664 121.9215 111.8139 111.1263 110.8821 107.4714 107.6358 107.7217 121.2813 110.0363 128.6815 120.5457 117.2246 122.2239 124.8758 118.3389 116.7838 112.3753 109.931 109.7679 109.1413 109.1712 106.2642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -120.1291 60.6437 0.2742 179.9585 34.189 -144.7846 -147.0468 33.9796 179.8531 -0.1963 -0.0986 179.852 -67.6286 170.5729 55.7693 168.4659 46.6674 -68.1362 50.2699 -71.5286 173.6677 107.8595 -70.3701 -128.2797 53.4907 -10.4363 171.3341 -62.4002 56.8645 177.9639 174.1368 -66.5985 54.5008 56.24 175.5046 -63.396 -72.9404 166.0735 50.3513 48.1297 -72.8564 171.4215 164.5449 43.5589 -72.1633 178.9066 57.0973 -58.7255 -60.0634 178.1273 62.3044 55.4556 -66.3538 177.8234 177.7606 -60.335 55.3498 -59.6101 62.2943 177.9791 56.2659 178.1703 -66.1449 2.2628 -178.494 -179.4698 -0.2267 177.7851 -1.1365 -0.5135 -179.435 -69.3553 53.3512 168.7734 169.0395 -68.254 47.1683 53.2013 175.9078 -68.67 62.4685 -177.4427 -57.6621 -60.0082 60.0806 179.8612 -175.6938 -55.605 64.1756 1.5321 -179.5483 -177.6767 1.2429 -179.7625 0.2889 -0.8356 179.2157 177.531 -1.3338 -1.4412 179.6941 -179.2649 -0.413 0.6841 179.536 -179.3861 -0.2413 0.2682 179.413 179.1877 -0.3373 0.0867 -179.4383 -0.7994 120.9672 -122.489 178.7323 -59.5011 57.0427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00149 0.00186 0.00226 0.00296 0.00355 0.00367 0.00456 0.00505 0.00594 0.00713 0.01004 0.01482 0.01700 0.01736 0.01834 0.01909 0.01944 0.01995 0.02347 0.02581 0.02599 0.02836 0.03127 0.03419 0.03610 0.03703 0.03754 0.03792 0.03862 0.03880 0.03908 0.04016 0.04153 0.04277 0.04457 0.04491 0.04529 0.04590 0.04727 0.04817 0.05280 0.05520 0.05930 0.06619 0.06981 0.07119 0.07238 0.07392 0.07486 0.09514 0.10123 0.10660 0.10929 0.11064 0.11193 0.11383 0.11866 0.11921 0.11934 0.12015 0.12202 0.12402 0.12488 0.13498 0.13604 0.13881 0.14057 0.14460 0.14695 0.15161 0.15657 0.16779 0.16944 0.17436 0.17651 0.18349 0.18550 0.18912 0.19416 0.20493 0.21300 0.21523 0.22132 0.22313 0.22694 0.23027 0.23771 0.24207 0.24923 0.26187 0.26927 0.27131 0.27340 0.27735 0.28527 0.29037 0.30417 0.31499 0.31933 0.32005 0.32127 0.32201 0.32308 0.32324 0.32421 0.32767 0.32815 0.32880 0.32917 0.33036 0.33162 0.33207 0.33323 0.33540 0.33732 0.33867 0.34025 0.34127 0.34352 0.34534 0.34667 0.34932 0.35264 0.36087 0.36670 0.37450 0.37924 0.38652 0.39755 0.40776 0.43986 0.45792 0.47238 0.47553 0.51390 0.52532 0.53127 0.56580 0.59721 0.74978 0.75997 0.81181 1.38696 Angle between quadratic step and forces= 78.50 degrees. 1 2 0.00043552 0.00000011 0.00000008 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 2.59681 2.63021 2.31761 2.31641 2.32143 2.32089 2.28804 2.77571 2.77421 2.92278 2.87184 2.90447 2.05921 2.90044 2.07109 2.07079 2.89761 2.07129 2.07263 2.89552 2.07168 2.07118 2.64708 2.63619 2.90218 2.07034 2.07543 2.06554 2.06670 2.06588 2.89500 2.07076 2.07111 2.65839 2.62401 2.04236 2.61409 2.61918 2.04054 2.06681 2.06806 2.07012 2.75154 2.53319 2.04686 2.80761 2.05481 2.06220 2.07131 2.07042 2.08369 2.16388 2.06622 2.05287 2.15520 2.06412 2.06387 1.92740 1.93958 1.89262 1.94093 1.88130 1.87976 2.00341 1.88116 1.89133 1.90445 1.92005 1.85761 1.98434 1.89608 1.91828 1.89471 1.91319 1.85234 1.97534 1.92181 1.89288 1.89617 1.92010 1.85371 2.12731 2.09712 2.05836 1.99070 1.89505 1.90835 1.90452 1.90370 1.85681 1.91177 1.95014 1.94190 1.87980 1.88917 1.88899 1.98930 1.90376 1.90058 1.91109 1.90164 1.85251 2.05453 2.13153 2.09705 2.10491 2.09338 2.08475 2.12333 2.03402 2.12569 2.08032 2.06832 2.13454 2.04556 2.10952 2.12793 1.95152 1.93952 1.93526 1.87573 1.87860 1.88010 2.11676 1.92049 2.24592 2.10392 2.04595 2.13321 2.17949 2.06540 2.03826 1.96132 1.91866 1.91581 1.90487 1.90540 1.85466 -2.09665 1.05843 0.00479 3.14087 0.59671 -2.52697 -2.56645 0.59306 3.13903 -0.00343 -0.00172 3.13901 -1.18034 2.97706 0.97336 2.94029 0.81450 -1.18920 0.87738 -1.24841 3.03107 1.88250 -1.22819 -2.23890 0.93359 -0.18215 2.99034 -1.08909 0.99247 3.10606 3.03926 -1.16236 0.95122 0.98157 3.06313 -1.10647 -1.27305 2.89853 0.87880 0.84002 -1.27158 2.99187 2.87185 0.76025 -1.25949 3.12251 0.99654 -1.02495 -1.04830 3.10891 1.08742 0.96788 -1.15809 3.10360 3.10251 -1.05305 0.96604 -1.04039 1.08724 3.10632 0.98203 3.10966 -1.15445 0.03949 -3.11531 -3.13234 -0.00396 3.10293 -0.01984 -0.00896 -3.13173 -1.21048 0.93115 2.94565 2.95030 -1.19126 0.82324 0.92854 3.07017 -1.19852 1.09028 -3.09696 -1.00639 -1.04734 1.04860 3.13917 -3.06644 -0.97049 1.12007 0.02674 -3.13371 -3.10104 0.02169 -3.13745 0.00504 -0.01458 3.12790 3.09850 -0.02328 -0.02515 3.13625 -3.12876 -0.00721 0.01194 3.13349 -3.13088 -0.00421 0.00468 3.13135 3.12742 -0.00589 0.00151 -3.13179 -0.01395 2.11128 -2.13784 3.11947 -1.03849 0.99558 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 0.00010 0.00010 0.00016 0.00016 0.00014 0.00016 0.00016 0.00015 0.00017 0.00017 0.00015 0.00003 0.00005 -0.00002 -0.00000 -0.00011 -0.00006 -0.00005 -0.00000 0.00023 0.00024 0.00023 0.00022 0.00022 0.00022 0.00024 0.00025 0.00024 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00017 0.00008 0.00016 0.00006 0.00005 0.00006 0.00000 0.00001 -0.00015 -0.00010 -0.00005 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00009 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 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-0.00015 -0.00013 -0.00011 -0.00013 -0.00012 -0.00036 -0.00031 -0.00036 -0.00031 -0.00035 -0.00030 -0.00014 -0.00015 -0.00014 -0.00014 -0.00016 -0.00014 -0.00015 -0.00017 -0.00015 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 0.00010 0.00010 0.00016 0.00016 0.00014 0.00016 0.00016 0.00015 0.00017 0.00017 0.00015 0.00003 0.00005 -0.00002 -0.00000 -0.00011 -0.00006 -0.00005 -0.00000 0.00023 0.00024 0.00023 0.00022 0.00022 0.00022 0.00024 0.00025 0.00024 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00017 0.00008 0.00016 0.00006 0.00005 0.00006 0.00000 0.00001 -0.00015 -0.00010 -0.00005 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 2.59671 2.63026 2.31762 2.31641 2.32144 2.32090 2.28802 2.77573 2.77421 2.92279 2.87186 2.90447 2.05921 2.90044 2.07109 2.07079 2.89761 2.07129 2.07263 2.89552 2.07168 2.07118 2.64711 2.63618 2.90217 2.07035 2.07543 2.06554 2.06669 2.06588 2.89500 2.07075 2.07112 2.65840 2.62401 2.04235 2.61408 2.61917 2.04054 2.06681 2.06805 2.07012 2.75152 2.53319 2.04685 2.80760 2.05481 2.06220 2.07131 2.07041 2.08378 2.16387 2.06620 2.05289 2.15519 2.06412 2.06387 1.92739 1.93956 1.89262 1.94097 1.88130 1.87976 2.00344 1.88116 1.89131 1.90444 1.92004 1.85761 1.98436 1.89607 1.91829 1.89470 1.91319 1.85233 1.97533 1.92182 1.89288 1.89618 1.92010 1.85370 2.12728 2.09713 2.05837 1.99072 1.89506 1.90834 1.90450 1.90370 1.85680 1.91177 1.95015 1.94191 1.87979 1.88917 1.88899 1.98932 1.90376 1.90056 1.91108 1.90164 1.85251 2.05453 2.13157 2.09701 2.10491 2.09338 2.08474 2.12332 2.03400 2.12572 2.08032 2.06832 2.13454 2.04555 2.10952 2.12794 1.95153 1.93951 1.93526 1.87573 1.87860 1.88010 2.11675 1.92047 2.24595 2.10392 2.04595 2.13322 2.17948 2.06541 2.03827 1.96132 1.91865 1.91582 1.90487 1.90540 1.85466 -2.09703 1.05803 0.00502 3.14108 0.59674 -2.52685 -2.56643 0.59317 3.13817 -0.00429 -0.00258 3.13814 -1.18044 2.97694 0.97325 2.94015 0.81435 -1.18934 0.87726 -1.24854 3.03096 1.88214 -1.22850 -2.23927 0.93328 -0.18250 2.99005 -1.08922 0.99232 3.10592 3.03912 -1.16252 0.95108 0.98142 3.06297 -1.10662 -1.27306 2.89853 0.87881 0.84004 -1.27157 2.99190 2.87186 0.76025 -1.25947 3.12264 0.99665 -1.02484 -1.04818 3.10902 1.08753 0.96799 -1.15799 3.10370 3.10267 -1.05289 0.96618 -1.04023 1.08740 3.10647 0.98219 3.10983 -1.15429 0.03953 -3.11526 -3.13236 -0.00396 3.10283 -0.01989 -0.00902 -3.13174 -1.21025 0.93139 2.94588 2.95051 -1.19103 0.82346 0.92878 3.07042 -1.19827 1.09033 -3.09691 -1.00635 -1.04730 1.04865 3.13921 -3.06639 -0.97045 1.12011 0.02691 -3.13363 -3.10089 0.02175 -3.13740 0.00510 -0.01458 3.12792 3.09835 -0.02338 -0.02521 3.13624 -3.12876 -0.00725 0.01193 3.13344 -3.13087 -0.00421 0.00467 3.13132 3.12742 -0.00587 0.00153 -3.13177 -0.01406 2.11115 -2.13796 3.11935 -1.03862 0.99546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.002757 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.763146e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2483.8324140811 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 -0.0618107501 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.745583 0.000000 4.022680 2.164991 0.000000 6.287178 6.051794 4.886132 0.000000 6.264491 6.907335 6.222413 2.163839 0.000000 2.270087 3.094933 3.449113 6.607546 6.950479 0.000000 2.909935 1.226427 1.225793 4.981640 5.963510 2.908634 0.000000 5.600382 5.878945 5.051274 1.228447 1.228163 6.149122 4.878442 0.000000 2.844034 5.289618 6.054007 6.078163 5.077758 4.365027 5.064576 4.988769 0.000000 3.796573 6.292747 6.744567 6.529501 5.351942 4.633176 5.918746 5.418747 1.546670 0.000000 3.652624 6.063880 6.385351 6.962436 6.138985 3.744471 5.684145 5.999559 2.595848 1.534849 0.000000 3.728598 6.259352 6.945890 8.260906 7.537905 3.814831 6.155877 7.325941 3.259360 2.568745 1.533351 0.000000 2.375081 4.235084 4.704751 4.733898 4.124547 3.737856 3.789244 3.752973 1.519711 2.518489 3.140255 4.045404 0.000000 4.383290 6.525116 7.050311 8.959250 8.494472 3.672562 6.433892 8.157999 4.631323 3.936793 2.558991 1.532245 5.126283 0.000000 4.037098 6.261517 7.122519 6.436750 5.118348 5.823393 6.095829 5.281319 1.536981 2.543300 3.929681 4.526201 2.522248 5.995581 0.000000 5.179239 7.229662 8.024005 10.350753 9.912659 4.575737 7.361311 9.553356 5.676435 5.142488 3.941042 2.573905 6.305145 1.535767 6.923576 0.000000 1.374171 2.871569 3.535432 4.934032 4.922429 2.699747 2.511067 4.226481 2.553561 3.522830 3.630856 4.236577 1.400776 5.007112 3.675226 6.073324 0.000000 3.640296 4.935616 4.913116 3.563724 2.729789 4.678678 4.228788 2.464121 2.526968 3.162431 3.927701 5.118401 1.395010 6.163209 3.026623 7.465069 2.395644 0.000000 2.433806 2.318282 2.308585 4.095520 4.680218 2.969663 1.468844 3.707433 3.840825 4.694014 4.695846 5.417582 2.433259 5.969927 4.826849 7.075399 1.406758 2.760963 0.000000 4.132465 4.618075 4.108953 2.317823 2.317413 4.810331 3.691773 1.468050 3.808397 4.413703 4.905457 6.103832 2.417933 6.937205 4.348460 8.268064 2.758472 1.388567 2.363785 0.000000 3.699885 3.465025 2.744519 2.714681 3.555002 4.100539 2.426292 2.453235 4.358576 5.079742 5.260092 6.260889 2.839506 6.877738 5.130169 8.121090 2.437833 2.430211 1.383316 1.386008 0.000000 6.363042 8.615242 9.445112 11.385108 10.707939 6.007683 8.737707 10.496701 6.322105 5.601361 4.579757 3.206400 7.207685 2.572508 7.374199 1.531969 7.204076 8.323906 8.315268 9.270633 9.293192 0.000000 1.391847 2.888391 3.953779 6.985917 7.147555 1.210779 3.083115 6.411278 3.839496 4.379883 3.721673 3.529004 3.443105 3.676688 5.203136 4.370554 2.388023 4.626190 3.056638 4.974716 4.357551 5.739914 0.000000 2.333668 3.664228 5.098654 8.389671 8.483603 2.406186 4.221589 7.789275 4.612451 5.155496 4.468766 3.761772 4.570298 3.738150 5.847940 3.892452 3.627667 5.868272 4.385021 6.333432 5.731511 5.236032 1.456050 0.000000 3.591059 4.496953 5.704653 9.357656 9.552368 2.901619 5.038985 8.824976 5.776957 6.094042 5.151750 4.266216 5.750989 3.748989 7.073540 3.556855 4.792978 7.003386 5.399291 7.398778 6.718927 4.975807 2.429196 1.340506 0.000000 4.837401 5.682007 7.051030 10.798715 10.943187 4.387284 6.376252 10.243971 6.869608 7.183369 6.275226 5.147118 7.026403 4.556191 8.048812 3.849291 6.127366 8.334830 6.791980 8.801456 8.137407 5.032376 3.834042 2.506378 1.485721 0.000000 2.335560 4.985041 6.074370 6.853400 6.054130 4.040773 4.997026 5.839685 1.089689 2.155407 2.755751 2.880566 2.123419 4.211407 2.137355 5.035717 2.604884 3.395012 4.006395 4.539392 4.818771 5.729318 3.273870 3.769816 4.954439 5.937048 0.000000 4.553336 7.175077 7.779592 7.493403 6.143215 5.499652 6.902895 6.341312 2.151449 1.095975 2.158407 2.720814 3.444816 4.178853 2.649978 5.182321 4.459662 4.085284 5.704953 5.401604 6.121166 5.348635 5.127067 5.674802 6.570310 7.497007 2.535633 0.000000 4.474548 6.724390 6.884632 5.932795 4.561935 5.171580 6.175019 4.793262 2.158936 1.095813 2.169710 3.492759 2.704008 4.715477 2.830069 6.033379 3.883058 2.826464 4.837440 4.029907 4.919941 6.471092 5.096537 6.041336 6.975300 8.142841 3.047895 1.755413 0.000000 4.691282 6.968776 7.052356 7.300789 6.389572 4.466843 6.483043 6.357849 3.507190 2.152305 1.096078 2.149978 4.000633 2.789204 4.693681 4.208347 4.562844 4.532366 5.488329 5.441676 5.888830 4.650633 4.640628 5.387124 5.911749 7.001723 3.797883 2.559840 2.386856 0.000000 3.113356 5.225839 5.355474 6.250853 5.734663 2.847581 4.741877 5.404181 2.779269 2.169153 1.096787 2.164112 2.760694 2.770281 4.257077 4.225300 2.952075 3.516513 3.823816 4.249876 4.408079 5.152320 3.060351 4.072618 4.757957 6.043857 2.953995 3.064011 2.585872 1.752812 0.000000 2.985487 5.592048 6.581823 8.214857 7.588544 3.520703 5.666622 7.293808 2.935434 2.801686 2.170030 1.096285 3.729848 2.150242 4.170889 2.804587 3.749656 4.984379 5.015255 5.966064 6.011068 3.594750 2.909602 2.951555 3.661362 4.514129 2.232517 2.990009 3.845182 3.062919 2.542779 0.000000 4.612437 7.240167 7.997338 9.006078 8.066802 4.903570 7.169540 7.996400 3.644805 2.788281 2.148578 1.096023 4.715139 2.167613 4.638580 2.800253 5.106988 5.729516 6.357798 6.841429 7.142678 2.868055 4.540155 4.613645 5.081702 5.756301 3.297289 2.492950 3.699024 2.474977 3.057902 1.753265 0.000000 3.888398 5.707043 6.112864 8.415783 8.205009 2.726842 5.585512 7.725820 4.700780 4.212980 2.791189 2.148891 4.871982 1.095579 6.175997 2.158969 4.499915 5.891713 5.281764 6.476955 6.232639 3.494600 2.951062 3.184043 3.128159 4.174558 4.293429 4.696971 4.921486 3.141759 2.553661 2.476905 3.060755 0.000000 5.249423 7.325106 7.594217 9.169317 8.636330 4.347708 7.092948 8.376568 5.189452 4.212221 2.765369 2.160696 5.664855 1.098268 6.524714 2.160362 5.679848 6.530240 6.559742 7.279123 7.314972 2.762731 4.564291 4.775527 4.714970 5.506292 4.954968 4.416480 4.807230 2.545181 3.044212 3.057922 2.535556 1.756541 0.000000 4.640747 7.045412 8.041058 7.504804 6.096750 6.407854 6.980658 6.333333 2.163480 2.795941 4.156928 4.493181 3.462022 6.016393 1.093039 6.782140 4.527692 4.068854 5.775818 5.415589 6.175124 7.024391 5.703141 6.132203 7.296928 8.121444 2.437283 2.457800 3.241399 4.861491 4.713136 4.151486 4.357369 6.372490 6.539828 0.000000 4.801192 6.856538 7.446531 6.000746 4.411625 6.408604 6.523849 4.798353 2.191642 2.785442 4.278569 5.142172 2.846873 6.593240 1.093648 7.649545 4.174071 2.832368 5.144731 4.134885 5.159852 8.058057 5.946049 6.739745 7.945334 8.994779 3.062737 2.920174 2.636835 4.857085 4.591288 4.968376 5.226928 6.771485 6.981643 1.765750 0.000000 3.995764 5.920397 6.957576 6.410688 5.283268 6.026708 5.874726 5.336786 2.185427 3.501712 4.761287 5.250673 2.745001 6.664602 1.093218 7.509436 3.658936 3.245357 4.702999 4.386839 5.037688 8.055278 5.301249 5.892552 7.189825 8.129628 2.509493 3.687604 3.805964 5.617775 4.933933 4.711709 5.448884 6.740912 7.300972 1.771425 1.771802 0.000000 4.696830 6.715712 7.776904 10.342521 9.958095 4.398619 7.013240 9.547134 5.472318 5.231701 4.215201 2.764684 6.109156 2.158572 6.657954 1.095796 5.766940 7.377568 6.811093 8.186550 7.965460 2.160622 3.937747 3.167058 2.882193 3.015106 4.667608 5.276743 6.219009 4.725054 4.442936 2.548201 3.050713 2.534704 3.060963 6.505767 7.497092 7.109711 0.000000 5.737816 7.472830 8.143401 10.806422 10.538039 4.744892 7.606817 10.099066 6.557769 6.030753 4.709085 3.493681 7.020840 2.156367 7.877874 1.095987 6.639127 8.148614 7.491261 8.822993 8.550450 2.153821 4.719649 4.200587 3.528231 3.701580 5.931935 6.166059 6.860870 4.889605 4.817518 3.732593 3.831044 2.397453 2.535800 7.805418 8.588400 8.434020 1.752057 0.000000 4.519245 6.000104 5.964886 3.877539 2.407019 5.590378 5.308844 2.657902 2.724247 3.097374 4.139389 5.417819 2.149218 6.579383 2.820887 7.900535 3.382020 1.080770 3.841383 2.138167 3.397287 8.595414 5.516290 6.692045 7.826137 9.116151 3.757578 3.852342 2.490092 4.590371 3.966738 5.397791 5.855783 6.459068 6.844816 3.790955 2.254784 3.214299 7.878874 8.653734 0.000000 4.578508 3.734913 2.489462 2.429278 3.903145 4.703542 2.622497 2.683735 5.438366 6.120053 6.220538 7.219868 3.919302 7.716675 6.175434 8.952853 3.417502 3.413686 2.147608 2.160951 1.079810 10.183101 5.090919 6.450155 7.344407 8.764671 5.878703 7.173272 5.906850 6.785869 5.307957 6.986693 8.137078 6.988325 8.118890 7.232051 6.156671 6.031533 8.809613 9.295609 4.292215 0.000000 6.211167 8.662484 9.593321 11.195289 10.348691 6.228781 8.789807 10.229500 5.784650 5.074634 4.310573 2.944616 6.848141 2.872163 6.673069 2.188233 7.010036 7.959139 8.229181 9.021428 9.169872 1.093710 5.822197 5.364507 5.358400 5.469814 5.204880 4.648999 5.974664 4.443987 5.054928 3.278933 2.292337 3.892475 3.142090 6.207091 7.357543 7.376383 2.521586 3.077147 8.135761 10.122873 0.000000 7.069968 9.214397 10.162615 12.359048 11.726864 6.724055 9.445858 11.484953 7.214573 6.602024 5.623090 4.192668 8.111460 3.518286 8.216815 2.180161 8.024734 9.283344 9.129625 10.220788 10.177892 1.094368 6.391828 5.674972 5.252384 4.992922 6.529628 6.312241 7.509305 5.739997 6.157078 4.414490 3.853143 4.316112 3.764123 7.812257 8.960310 8.832262 2.512187 2.475987 9.585742 11.054439 1.764240 0.000000 7.001348 9.234923 9.853590 11.566487 10.846757 6.441850 9.234261 10.687702 6.777556 5.840967 4.734964 3.590907 7.625943 2.822257 7.851562 2.177923 7.702806 8.625445 8.757602 9.548395 9.632710 1.095461 6.349530 6.021883 5.729466 5.893005 6.329794 5.588409 6.579827 4.548440 5.328902 4.234416 3.215190 3.761835 2.564572 7.524429 8.421279 8.626115 3.076492 2.527666 8.832293 10.498539 1.766978 1.768477 0.000000 2.452747 3.970893 5.692679 8.721834 8.679914 3.313080 4.676309 8.051964 4.484599 5.224467 4.804357 4.016547 4.638014 4.285133 5.508390 4.297632 3.826697 5.996813 4.735316 6.584354 6.080555 5.447093 2.176303 1.083151 2.125708 2.784097 3.508081 5.610201 6.177277 5.800379 4.578462 3.019680 4.699402 3.953217 5.369160 5.691450 6.492303 5.438295 3.406911 4.767042 6.760325 6.859225 5.400152 5.815032 6.342382 0.000000 3.965378 4.614373 5.420421 9.188888 9.505981 2.595977 4.962118 8.736207 6.137394 6.288517 5.167851 4.439561 5.959710 3.648298 7.542821 3.631729 4.969214 7.098748 5.394228 7.369685 6.630649 5.137287 2.613592 2.088808 1.087359 2.201294 5.453031 6.858864 7.068791 5.793331 4.640580 4.066048 5.340319 2.817210 4.450612 7.843360 8.321751 7.735924 3.259978 3.365660 7.942980 7.168947 5.667949 5.479169 5.719501 3.071620 0.000000 4.856815 5.858302 7.472017 11.038854 11.073102 4.909465 6.661888 10.422798 6.748781 7.198506 6.483295 5.294893 7.038657 4.974963 7.771818 4.213817 6.215039 8.397800 6.996578 8.959017 8.363402 5.211956 4.119472 2.669215 2.152350 1.091268 5.734360 7.412880 8.212822 7.292261 6.362142 4.511948 5.784889 4.748631 5.994407 7.758913 8.779568 7.773582 3.208932 4.293713 9.138549 9.049420 5.463884 5.112587 6.185934 2.496040 3.104294 0.000000 5.499347 5.848111 7.168416 11.262515 11.588458 4.875431 6.611295 10.806987 7.762668 8.134891 7.202849 6.155142 7.775348 5.480808 8.951149 4.801156 6.750527 9.042466 7.238640 9.379272 8.584343 5.996301 4.444136 3.214433 2.125802 1.096088 6.851960 8.511860 9.058404 7.917479 6.867279 5.537348 6.813648 4.979920 6.376310 9.084985 9.889887 8.965123 4.051461 4.486039 9.887087 9.105613 6.506811 5.889230 6.804469 3.542229 2.551124 1.782327 0.000000 5.497551 6.580751 7.790842 11.378608 11.420587 4.861902 7.161710 10.781823 7.239371 7.336325 6.304919 5.052485 7.523612 4.243055 8.450621 3.256034 6.744126 8.823355 7.475992 9.360130 8.779276 4.313782 4.439684 3.220176 2.123395 1.095617 6.333219 7.562453 8.301290 6.900556 6.182892 4.598166 5.548594 4.014687 5.086318 8.437544 9.370145 8.652961 2.557783 2.939149 9.537950 9.437381 4.896148 4.145324 5.129484 3.553759 2.534033 1.782274 1.753409 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:-.3176,.7971,1.065;.7957,3.3002,.8832;1.9497,3.4446,-.9429;5.5266,.1225,-1.1527;5.0918,-1.9125,-.5597;-.9252,1.5397,-.9923;1.4946,2.8106,.0023;4.781,-.7302,-.6774;.3606,-1.9562,1.2834;-.1248,-2.8806,.1423;-1.0312,-2.202,-.894;-2.4438,-1.9053,-.3767;1.3115,-.901,.7432;-3.3301,-1.2042,-1.4115;1.0142,-2.7675,2.4134;-4.7665,-.9459,-.9334;.936,.4435,.6272;2.5874,-1.2629,.3106;1.8348,1.3845,.0927;3.4471,-.3142,-.227;3.0919,1.0194,-.3545;-5.6095,-2.2159,-.7804;-1.2208,1.3599,.168;-2.4772,1.6531,.8429;-3.5034,2.1911,.1687;-4.83,2.5126,.7553;-.5042,-1.4422,1.702;-.6647,-3.7188,.5972;.7541,-3.3096,-.352;-1.1107,-2.8549,-1.7708;-.5656,-1.2737,-1.2465;-2.3925,-1.2797,.5221;-2.9051,-2.8498,-.0662;-2.8643,-.2497,-1.6805;-3.3602,-1.8042,-2.3309;.2763,-3.4448,2.8512;1.8467,-3.3746,2.0469;1.3902,-2.1135,3.2047;-4.7351,-.4105,.0222;-5.2614,-.2735,-1.6434;2.9073,-2.2931,.3766;3.7681,1.7535,-.7667;-5.1967,-2.889,-.0237;-6.6346,-1.9753,-.4821;-5.6581,-2.7685,-1.7251;-2.544,1.4054,1.8952;-3.37,2.4063,-.8888;-4.892,2.2482,1.8122;-5.0405,3.582,.6394;-5.6163,1.9837,.2053; 0.2925892 0.1335780 0.1038044 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= 1.08D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.62D-07 NBFU= 713 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= 734 734 734 734 734 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45187353929 -1261.45187354 1 1.256381827969e+03 -7.910118383617e+03 2.908492965990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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= 4246732800 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= 5.98D-14 1.00D-09 XBig12= 3.44D+02 7.83D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 9.07D+01 2.83D+00. 150 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 5.83D-01 7.29D-02. 150 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.40D-03 3.99D-03. 150 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.09D-05 1.94D-04. 122 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.97D-08 1.78D-05. 50 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 3.49D-11 5.66D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.85D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 925 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.337 -46.184 399.773 -44.738 -26.022 307.028 443.577 -38.356 418.568 -56.480 -32.095 333.863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174069.100S 2022-06-17T19:47:42.000 -19.20057 -19.18803 -19.18749 -19.18323 -19.18300 -19.13680 -14.58273 -14.57807 -10.32982 -10.28821 -10.26617 -10.25839 -10.22779 -10.21811 -10.21756 -10.20537 -10.18571 -10.18311 -10.16800 -10.16124 -10.15638 -10.15415 -10.15340 -10.15057 -10.15034 -10.14718 -1.26522 -1.25947 -1.14084 -1.08987 -1.08429 -1.05599 -0.92509 -0.85534 -0.84454 -0.82182 -0.80016 -0.78024 -0.75427 -0.74740 -0.73580 -0.71228 -0.69532 -0.66029 -0.65421 -0.63922 -0.61178 -0.60114 -0.58984 -0.57666 -0.56607 -0.56415 -0.56210 -0.55699 -0.55461 -0.54876 -0.54161 -0.53393 -0.52008 -0.51373 -0.48120 -0.47742 -0.46003 -0.45460 -0.44535 -0.44017 -0.43534 -0.43243 -0.42789 -0.42083 -0.41707 -0.40558 -0.40005 -0.39329 -0.39007 -0.38167 -0.36915 -0.36660 -0.36383 -0.35925 -0.35269 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1.79918 1.80182 1.81124 1.81276 1.82272 1.83217 1.83961 1.84964 1.85587 1.86702 1.87124 1.87473 1.88162 1.89467 1.89646 1.90670 1.91551 1.91893 1.94315 1.94711 1.96613 1.97453 1.98811 1.99192 1.99865 2.00538 2.01795 2.02670 2.03410 2.04698 2.05112 2.06179 2.07289 2.07665 2.08038 2.10100 2.11063 2.12225 2.13696 2.15210 2.15345 2.16716 2.18036 2.18841 2.19902 2.21426 2.21936 2.22685 2.23685 2.25650 2.25944 2.26522 2.27152 2.28596 2.29369 2.29912 2.31473 2.32132 2.33939 2.34569 2.35970 2.36362 2.36593 2.38267 2.39741 2.40207 2.42436 2.43742 2.44808 2.45872 2.46529 2.46993 2.47697 2.47944 2.48678 2.49495 2.52446 2.53872 2.54304 2.54896 2.55357 2.56018 2.56654 2.57554 2.57898 2.59096 2.59567 2.59986 2.61409 2.62014 2.63764 2.65000 2.65182 2.65658 2.66651 2.67282 2.68162 2.68816 2.69520 2.70310 2.70990 2.71657 2.73669 2.74193 2.74458 2.74722 2.75765 2.76198 2.76854 2.77581 2.78143 2.79149 2.80708 2.81126 2.81530 2.81758 2.82700 2.83056 2.83771 2.84166 2.85033 2.85225 2.85617 2.87566 2.88141 2.88406 2.88831 2.89889 2.90322 2.91175 2.92739 2.94014 2.95188 2.95433 2.96120 2.97821 2.98780 2.99351 3.02485 3.03486 3.04216 3.05125 3.05771 3.06988 3.08087 3.08557 3.09540 3.10629 3.11727 3.13433 3.16261 3.19472 3.20440 3.21235 3.23018 3.25303 3.26312 3.27388 3.29470 3.31136 3.31602 3.34349 3.34501 3.34940 3.35341 3.38291 3.39722 3.42768 3.47256 3.47586 3.49545 3.54011 3.56156 3.56890 3.58893 3.62630 3.63869 3.67815 3.69727 3.72338 3.75989 3.77581 3.79069 3.79488 3.80153 3.80943 3.81057 3.81405 3.82796 3.83831 3.84368 3.85360 3.87716 3.88095 3.89250 3.90154 3.92874 3.95000 4.03563 4.08129 4.10667 4.13603 4.16085 4.19455 4.21562 4.24734 4.29927 4.35008 4.38254 4.40835 4.41741 4.50076 4.53068 4.69315 4.73606 4.83727 4.97484 4.99663 5.02389 5.07215 5.08269 5.09886 5.14765 5.15678 5.17372 5.21583 5.30601 5.42974 5.67000 5.73531 5.75834 5.96093 6.23095 6.24157 23.53346 23.76542 23.84735 23.88271 23.88556 23.90940 23.91842 23.92397 23.94540 23.96142 23.97039 23.98455 23.99415 23.99706 24.02493 24.07137 24.14945 24.22266 35.37435 35.40704 49.87039 49.87768 49.95826 49.98103 49.98261 50.03151 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 0.119458 0.020015 -0.039618 -0.066123 -0.074112 -0.203688 -0.165310 -0.138549 0.448065 -0.468524 -0.422911 -0.059336 1.083825 -0.209024 -0.694291 -0.354414 0.140919 -0.678856 0.317780 -0.418399 -0.128765 -0.588168 -0.674055 -0.013090 0.173494 -0.786935 0.169408 0.153444 0.164358 0.149901 0.144140 0.129251 0.139531 0.136220 0.138586 0.161431 0.167989 0.159467 0.149259 0.150357 0.206457 0.213334 0.141765 0.145720 0.144120 0.181111 0.193183 0.170529 0.185240 0.185813 -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 0.119458 0.020015 -0.039618 -0.066123 -0.074112 -0.203688 -0.165310 -0.138549 0.617472 -0.150722 -0.128870 0.209446 1.083825 0.065781 -0.205404 -0.054798 0.140919 -0.472398 0.317780 -0.418399 0.084568 -0.156564 -0.674055 0.168021 0.366677 -0.245354 0.00000 -3.33926347e+00 -1.69619951e+00 1.81581753e+00 4.54336844e+02 -4.61844939e+01 3.99773195e+02 -4.47384385e+01 -2.60222335e+01 3.07027687e+02 -7.0682 -3.4583 -0.0004 0.0002 0.0008 7.7677 19.1822 29.8955 35.6679 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 18.8835 29.6642 35.6015 40.6751 54.5958 62.9709 69.3899 79.0403 84.9845 96.8425 108.2898 124.8504 127.6985 139.7727 150.9606 158.4315 166.4548 189.9407 194.9379 207.3734 212.6653 214.5050 245.2873 264.9563 275.7917 283.8543 305.7248 331.2978 346.6830 353.1533 374.4752 384.8136 405.4994 438.8933 465.2171 468.4100 505.3196 525.3157 537.9135 566.0359 587.1042 656.8947 694.7800 714.0686 728.6538 741.2662 750.4953 766.9764 770.5424 789.8750 810.1191 828.6054 834.4548 848.6322 864.6621 876.1373 896.4107 923.9741 925.9421 938.6041 947.3299 949.0550 967.8326 974.5633 985.0457 997.7634 1002.7117 1055.3271 1068.7212 1076.2192 1079.8271 1083.8056 1104.9929 1107.0519 1121.2829 1132.8518 1154.0187 1162.7238 1198.6246 1202.5381 1234.0924 1244.9864 1272.3697 1285.4056 1300.1777 1316.4460 1325.9343 1329.5986 1333.1112 1340.5539 1343.4679 1350.7213 1368.8354 1370.3601 1373.8221 1383.2233 1392.5165 1395.4151 1404.2374 1406.4979 1408.5104 1442.5276 1451.2363 1458.9941 1472.0103 1473.0722 1474.6410 1479.8558 1482.0596 1483.5958 1486.4011 1487.3504 1492.8949 1501.2881 1511.0613 1529.9208 1626.0927 1637.7456 1676.3294 1731.6560 2994.5328 3005.7612 3010.5204 3011.6757 3014.0068 3016.5963 3018.6013 3025.5460 3029.9348 3041.6076 3043.0895 3048.5201 3057.9782 3065.3274 3072.7932 3082.0093 3084.4424 3095.7153 3105.2186 3113.0361 3155.7818 3195.0684 3226.0006 3242.8396 4.4901 10.2486 9.1584 4.4264 4.1950 4.3108 3.9192 4.1457 4.7071 2.5639 2.5105 4.1165 3.1560 4.3817 1.6863 3.5109 8.7862 3.9973 2.3109 2.5981 1.3958 1.7225 1.6666 2.0014 2.2519 4.2508 6.6541 3.0487 4.2174 8.9124 3.7841 3.2055 4.1985 5.4839 2.3022 5.8591 4.0128 4.2306 4.7502 4.1701 4.3998 4.5345 2.7705 9.1992 4.8095 1.1991 6.8393 8.5665 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Gaussian 16 17-Jun-2022 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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/wa #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 meptyldinocap CONF4 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 2483.8324140811 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 -0.0618107501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.745583 0.000000 4.022680 2.164991 0.000000 6.287178 6.051794 4.886132 0.000000 6.264491 6.907335 6.222413 2.163839 0.000000 2.270087 3.094933 3.449113 6.607546 6.950479 0.000000 2.909935 1.226427 1.225793 4.981640 5.963510 2.908634 0.000000 5.600382 5.878945 5.051274 1.228447 1.228163 6.149122 4.878442 0.000000 2.844034 5.289618 6.054007 6.078163 5.077758 4.365027 5.064576 4.988769 0.000000 3.796573 6.292747 6.744567 6.529501 5.351942 4.633176 5.918746 5.418747 1.546670 0.000000 3.652624 6.063880 6.385351 6.962436 6.138985 3.744471 5.684145 5.999559 2.595848 1.534849 0.000000 3.728598 6.259352 6.945890 8.260906 7.537905 3.814831 6.155877 7.325941 3.259360 2.568745 1.533351 0.000000 2.375081 4.235084 4.704751 4.733898 4.124547 3.737856 3.789244 3.752973 1.519711 2.518489 3.140255 4.045404 0.000000 4.383290 6.525116 7.050311 8.959250 8.494472 3.672562 6.433892 8.157999 4.631323 3.936793 2.558991 1.532245 5.126283 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4.100539 2.426292 2.453235 4.358576 5.079742 5.260092 6.260889 2.839506 6.877738 5.130169 8.121090 2.437833 2.430211 1.383316 1.386008 0.000000 6.363042 8.615242 9.445112 11.385108 10.707939 6.007683 8.737707 10.496701 6.322105 5.601361 4.579757 3.206400 7.207685 2.572508 7.374199 1.531969 7.204076 8.323906 8.315268 9.270633 9.293192 0.000000 1.391847 2.888391 3.953779 6.985917 7.147555 1.210779 3.083115 6.411278 3.839496 4.379883 3.721673 3.529004 3.443105 3.676688 5.203136 4.370554 2.388023 4.626190 3.056638 4.974716 4.357551 5.739914 0.000000 2.333668 3.664228 5.098654 8.389671 8.483603 2.406186 4.221589 7.789275 4.612451 5.155496 4.468766 3.761772 4.570298 3.738150 5.847940 3.892452 3.627667 5.868272 4.385021 6.333432 5.731511 5.236032 1.456050 0.000000 3.591059 4.496953 5.704653 9.357656 9.552368 2.901619 5.038985 8.824976 5.776957 6.094042 5.151750 4.266216 5.750989 3.748989 7.073540 3.556855 4.792978 7.003386 5.399291 7.398778 6.718927 4.975807 2.429196 1.340506 0.000000 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5.537348 6.813648 4.979920 6.376310 9.084985 9.889887 8.965123 4.051461 4.486039 9.887087 9.105613 6.506811 5.889230 6.804469 3.542229 2.551124 1.782327 0.000000 5.497551 6.580751 7.790842 11.378608 11.420587 4.861902 7.161710 10.781823 7.239371 7.336325 6.304919 5.052485 7.523612 4.243055 8.450621 3.256034 6.744126 8.823355 7.475992 9.360130 8.779276 4.313782 4.439684 3.220176 2.123395 1.095617 6.333219 7.562453 8.301290 6.900556 6.182892 4.598166 5.548594 4.014687 5.086318 8.437544 9.370145 8.652961 2.557783 2.939149 9.537950 9.437381 4.896148 4.145324 5.129484 3.553759 2.534033 1.782274 1.753409 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:-.3176,.7971,1.065;.7957,3.3002,.8832;1.9497,3.4446,-.9429;5.5266,.1225,-1.1527;5.0918,-1.9125,-.5597;-.9252,1.5397,-.9923;1.4946,2.8106,.0023;4.781,-.7302,-.6774;.3606,-1.9562,1.2834;-.1248,-2.8806,.1423;-1.0312,-2.202,-.894;-2.4438,-1.9053,-.3767;1.3115,-.901,.7432;-3.3301,-1.2042,-1.4115;1.0142,-2.7675,2.4134;-4.7665,-.9459,-.9334;.936,.4435,.6272;2.5874,-1.2629,.3106;1.8348,1.3845,.0927;3.4471,-.3142,-.227;3.0919,1.0194,-.3545;-5.6095,-2.2159,-.7804;-1.2208,1.3599,.168;-2.4772,1.6531,.8429;-3.5034,2.1911,.1687;-4.83,2.5126,.7553;-.5042,-1.4422,1.702;-.6647,-3.7188,.5972;.7541,-3.3096,-.352;-1.1107,-2.8549,-1.7708;-.5656,-1.2737,-1.2465;-2.3925,-1.2797,.5221;-2.9051,-2.8498,-.0662;-2.8643,-.2497,-1.6805;-3.3602,-1.8042,-2.3309;.2763,-3.4448,2.8512;1.8467,-3.3746,2.0469;1.3902,-2.1135,3.2047;-4.7351,-.4105,.0222;-5.2614,-.2735,-1.6434;2.9073,-2.2931,.3766;3.7681,1.7535,-.7667;-5.1967,-2.889,-.0237;-6.6346,-1.9753,-.4821;-5.6581,-2.7685,-1.7251;-2.544,1.4054,1.8952;-3.37,2.4063,-.8888;-4.892,2.2482,1.8122;-5.0405,3.582,.6394;-5.6163,1.9837,.2053; 0.2925892 0.1335780 0.1038044 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= 1.08D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.62D-07 NBFU= 713 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= 734 734 734 734 734 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45187353943 -1261.45187353934 0.000000000091 -1261.45187354 2 1.256381829345e+03 -7.910118386363e+03 2.908492967360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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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2.01795 2.02670 2.03410 2.04698 2.05112 2.06179 2.07289 2.07665 2.08038 2.10100 2.11063 2.12225 2.13696 2.15210 2.15345 2.16716 2.18036 2.18841 2.19902 2.21426 2.21936 2.22685 2.23685 2.25650 2.25944 2.26522 2.27152 2.28596 2.29369 2.29912 2.31473 2.32132 2.33939 2.34569 2.35970 2.36362 2.36593 2.38267 2.39741 2.40207 2.42436 2.43742 2.44808 2.45872 2.46529 2.46993 2.47697 2.47944 2.48678 2.49495 2.52446 2.53872 2.54304 2.54896 2.55357 2.56018 2.56654 2.57554 2.57898 2.59096 2.59567 2.59986 2.61409 2.62014 2.63764 2.65000 2.65182 2.65658 2.66651 2.67282 2.68162 2.68816 2.69520 2.70310 2.70990 2.71657 2.73669 2.74193 2.74458 2.74722 2.75765 2.76198 2.76854 2.77581 2.78143 2.79149 2.80708 2.81126 2.81530 2.81758 2.82700 2.83056 2.83771 2.84166 2.85033 2.85225 2.85617 2.87566 2.88141 2.88406 2.88831 2.89889 2.90322 2.91175 2.92739 2.94014 2.95188 2.95433 2.96120 2.97821 2.98780 2.99351 3.02485 3.03486 3.04216 3.05125 3.05771 3.06988 3.08087 3.08557 3.09540 3.10629 3.11727 3.13433 3.16261 3.19472 3.20440 3.21235 3.23018 3.25303 3.26312 3.27388 3.29470 3.31136 3.31602 3.34349 3.34501 3.34940 3.35341 3.38291 3.39722 3.42768 3.47256 3.47586 3.49545 3.54011 3.56156 3.56890 3.58893 3.62630 3.63869 3.67815 3.69727 3.72338 3.75989 3.77581 3.79069 3.79488 3.80153 3.80943 3.81057 3.81405 3.82796 3.83831 3.84368 3.85360 3.87716 3.88095 3.89250 3.90154 3.92874 3.95000 4.03563 4.08129 4.10667 4.13603 4.16085 4.19455 4.21562 4.24734 4.29927 4.35008 4.38253 4.40835 4.41741 4.50076 4.53068 4.69315 4.73606 4.83727 4.97484 4.99663 5.02389 5.07215 5.08269 5.09886 5.14765 5.15678 5.17372 5.21583 5.30601 5.42974 5.67000 5.73531 5.75834 5.96093 6.23095 6.24157 23.53346 23.76542 23.84735 23.88271 23.88556 23.90940 23.91842 23.92397 23.94540 23.96142 23.97039 23.98455 23.99415 23.99706 24.02493 24.07137 24.14945 24.22266 35.37435 35.40704 49.87039 49.87768 49.95826 49.98103 49.98261 50.03151 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 0.119458 0.020014 -0.039618 -0.066123 -0.074112 -0.203688 -0.165310 -0.138549 0.448065 -0.468524 -0.422911 -0.059336 1.083825 -0.209024 -0.694291 -0.354414 0.140919 -0.678856 0.317781 -0.418399 -0.128765 -0.588168 -0.674055 -0.013090 0.173494 -0.786935 0.169408 0.153444 0.164358 0.149901 0.144140 0.129251 0.139531 0.136220 0.138586 0.161431 0.167989 0.159467 0.149259 0.150357 0.206457 0.213334 0.141765 0.145720 0.144120 0.181111 0.193183 0.170529 0.185240 0.185813 -0.00000 -8.4876 -4.3113 4.6153 10.5796 -169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923 -3.3959 -3.3472 6.7431 -8.1958 7.0509 0.6923 -289.9395 -50.5227 5.3842 -45.3595 112.0320 68.6924 -2.6199 -5.5356 13.1923 -5.3958 -10397.1260 -4076.3529 -1052.3002 -28.8418 263.5650 -158.6414 -3.4758 -49.7029 9.2510 -2173.3492 -1738.8454 -834.6615 -3.7554 16.7885 -22.3155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-06-17T00:00:00.000 0 Wavefunction meptyldinocap CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4518735 RMSD=7.872e-09 Dipole=-3.2062041,-2.0354181,1.7036085 Quadrupole=-1.630719,-3.5025311,5.1332501,-6.2661565,4.8569977,0.4802919 PG=C01 [X(C18H24N2O6)] 0 -0.4729023475 0.6552479823 1.1082664669 0 0.4426194073 3.2431428829 1.0549093737 0 1.5914380943 3.5639048592 -0.7518867955 0 5.4177249429 0.5436562375 -1.0864244221 0 5.1399719541 -1.5450519195 -0.5941332542 0 -1.1257431678 1.4458820604 -0.9170705171 0 1.1822467824 2.8519740945 0.1582148214 0 4.7384226084 -0.3861783473 -0.6585946013 0 0.4169359526 -2.0443580913 1.2023214041 0 0.0111626199 -2.9479784306 0.0144638411 0 -0.9399548147 -2.2931304187 -0.99662975 0 -2.3741487605 -2.1321321683 -0.4786222402 0 1.2854009155 -0.8937972748 0.721176131 0 -3.3069448554 -1.4532971911 -1.4870115513 0 1.1259231035 -2.8554644105 2.2985670325 0 -4.7616324349 -1.3306291417 -1.0101287299 0 0.8068111814 0.4215068151 0.6654972585 0 2.5878976153 -1.1343935205 0.283377135 0 1.6321889493 1.4539818707 0.184130179 0 3.3737703922 -0.0971533645 -0.2010348583 0 2.9162719878 1.2094299257 -0.2685162776 0 -5.5037697698 -2.6681273987 -0.9249221222 0 -1.4125339495 1.1884080922 0.2307295354 0 -2.6915219244 1.3505290592 0.9074775796 0 -3.7529664751 1.8387814552 0.2502861301 0 -5.1037044252 2.0277901786 0.8394795414 0 -0.4875553076 -1.6196339583 1.6369799946 0 -0.4640608812 -3.8464395173 0.4244530031 0 0.9234276019 -3.2832981867 -0.4916381319 0 -0.9636731402 -2.9075541504 -1.9039933096 0 -0.5463648669 -1.3156096118 -1.3007394039 0 -2.3765098369 -1.5481615401 0.4491782047 0 -2.7619348656 -3.1233733888 -0.2172253006 0 -2.9157136371 -0.4537511538 -1.706415884 0 -3.28533962 -2.0092356697 -2.4339319989 0 0.4408942549 -3.6082017505 2.6971342138 0 2.005222404 -3.3778185108 1.9112110466 0 1.4455594333 -2.2128194792 3.1231668013 0 -4.7771530428 -0.8406714916 -0.0300927941 0 -5.3037556216 -0.6654691408 -1.6919288222 0 2.9869132859 -2.1386065844 0.3035143134 0 3.5352669042 2.0126731004 -0.6395078469 0 -5.0436803915 -3.3425610323 -0.1971459076 0 -6.546048032 -2.5224659152 -0.6247893621 0 -5.5041169557 -3.1769834759 -1.895024834 0 -2.7442811728 1.0483517499 1.946284777 0 -3.6312860904 2.1139789135 -0.7946109245 0 -5.1504223526 1.7090976415 1.8821291162 0 -5.396439179 3.0819325374 0.7724041396 0 -5.8434261508 1.4663245892 0.2581497908 Gaussian 16 17-Jun-2022 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:-.4729,.6552,1.1083;.4426,3.2431,1.0549;1.5914,3.5639,-.7519;5.4177,.5437,-1.0864;5.14,-1.5451,-.5941;-1.1257,1.4459,-.9171;1.1822,2.852,.1582;4.7384,-.3862,-.6586;.4169,-2.0444,1.2023;.0112,-2.948,.0145;-.94,-2.2931,-.9966;-2.3741,-2.1321,-.4786;1.2854,-.8938,.7212;-3.3069,-1.4533,-1.487;1.1259,-2.8555,2.2986;-4.7616,-1.3306,-1.0101;.8068,.4215,.6655;2.5879,-1.1344,.2834;1.6322,1.454,.1841;3.3738,-.0972,-.201;2.9163,1.2094,-.2685;-5.5038,-2.6681,-.9249;-1.4125,1.1884,.2307;-2.6915,1.3505,.9075;-3.753,1.8388,.2503;-5.1037,2.0278,.8395;-.4876,-1.6196,1.637;-.4641,-3.8464,.4245;.9234,-3.2833,-.4916;-.9637,-2.9076,-1.904;-.5464,-1.3156,-1.3007;-2.3765,-1.5482,.4492;-2.7619,-3.1234,-.2172;-2.9157,-.4538,-1.7064;-3.2853,-2.0092,-2.4339;.4409,-3.6082,2.6971;2.0052,-3.3778,1.9112;1.4456,-2.2128,3.1232;-4.7772,-.8407,-.0301;-5.3038,-.6655,-1.6919;2.9869,-2.1386,.3035;3.5353,2.0127,-.6395;-5.0437,-3.3426,-.1971;-6.546,-2.5225,-.6248;-5.5041,-3.177,-1.895;-2.7443,1.0484,1.9463;-3.6313,2.114,-.7946;-5.1504,1.7091,1.8821;-5.3964,3.0819,.7724;-5.8434,1.4663,.2581; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/wa #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 meptyldinocap CONF4 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 2483.8324140811 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 -0.0618107501 PCM SMD-Coulomb. 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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:-.3176,.7971,1.065;.7957,3.3002,.8832;1.9497,3.4446,-.9429;5.5266,.1225,-1.1527;5.0918,-1.9125,-.5597;-.9252,1.5397,-.9923;1.4946,2.8106,.0023;4.781,-.7302,-.6774;.3606,-1.9562,1.2834;-.1248,-2.8806,.1423;-1.0312,-2.202,-.894;-2.4438,-1.9053,-.3767;1.3115,-.901,.7432;-3.3301,-1.2042,-1.4115;1.0142,-2.7675,2.4134;-4.7665,-.9459,-.9334;.936,.4435,.6272;2.5874,-1.2629,.3106;1.8348,1.3845,.0927;3.4471,-.3142,-.227;3.0919,1.0194,-.3545;-5.6095,-2.2159,-.7804;-1.2208,1.3599,.168;-2.4772,1.6531,.8429;-3.5034,2.1911,.1687;-4.83,2.5126,.7553;-.5042,-1.4422,1.702;-.6647,-3.7188,.5972;.7541,-3.3096,-.352;-1.1107,-2.8549,-1.7708;-.5656,-1.2737,-1.2465;-2.3925,-1.2797,.5221;-2.9051,-2.8498,-.0662;-2.8643,-.2497,-1.6805;-3.3602,-1.8042,-2.3309;.2763,-3.4448,2.8512;1.8467,-3.3746,2.0469;1.3902,-2.1135,3.2047;-4.7351,-.4105,.0222;-5.2614,-.2735,-1.6434;2.9073,-2.2931,.3766;3.7681,1.7535,-.7667;-5.1967,-2.889,-.0237;-6.6346,-1.9753,-.4821;-5.6581,-2.7685,-1.7251;-2.544,1.4054,1.8952;-3.37,2.4063,-.8888;-4.892,2.2482,1.8122;-5.0405,3.582,.6394;-5.6163,1.9837,.2053; 0.2925892 0.1335780 0.1038044 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= 1.08D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.62D-07 NBFU= 713 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= 734 734 734 734 734 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45187353944 -1261.45187353927 0.000000000167 -1261.45187354 2 1.256381829345e+03 -7.910118386363e+03 2.908492967360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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 3.5420 350.04 0.0905 0.000 95 99 0.10181 96 98 -0.18399 97 98 0.60399 97 99 -0.25700 -1261.32170704 2 Singlet-A 3.7124 333.97 0.0183 0.000 87 98 -0.15527 87 99 0.17785 95 98 -0.16918 95 99 0.25955 96 99 -0.26971 97 98 0.24182 97 99 0.40715 3 Singlet-A 3.7757 328.37 0.0168 0.000 95 98 -0.10044 96 98 0.55100 96 99 -0.17359 97 99 -0.36127 4 Singlet-A 3.8274 323.93 0.0336 0.000 87 98 -0.12247 87 99 0.12457 89 98 0.35616 89 99 0.31196 90 98 -0.15572 95 98 -0.15745 95 99 0.24832 96 98 -0.15187 97 98 -0.12660 97 99 -0.22226 5 Singlet-A 3.8382 323.03 0.0309 0.000 87 99 -0.13397 89 98 0.35675 89 99 0.26400 90 99 -0.12585 95 98 0.20838 95 99 -0.22433 96 98 0.18266 96 99 -0.15853 97 98 0.13545 97 99 0.21597 6 Singlet-A 4.0253 308.01 0.0131 0.000 95 98 -0.16915 96 98 0.25881 96 99 0.58391 97 98 0.14109 97 99 0.19265 7 Singlet-A 4.1578 298.20 0.1190 0.000 87 98 -0.17301 87 99 0.17503 88 98 0.12903 88 99 -0.11573 91 98 0.10459 91 99 -0.10027 93 98 0.10862 95 98 0.52208 95 99 0.14698 96 99 0.12967 8 Singlet-A 4.2376 292.58 0.2208 0.000 87 98 0.13974 87 99 -0.16137 88 98 -0.10752 88 99 0.11287 90 98 0.10500 91 98 -0.20465 91 99 0.13741 93 98 -0.15606 94 98 0.12632 95 98 0.18502 95 99 0.44987 96 98 0.12596 9 Singlet-A 4.3350 286.01 0.0016 0.000 85 98 0.10151 94 98 0.66224 95 98 -0.10126 10 Singlet-A 4.4260 280.12 0.0180 0.000 87 98 0.17537 87 99 -0.16713 91 98 0.39154 91 99 -0.19353 92 98 -0.27742 92 99 0.10215 93 98 0.29352 93 99 -0.11245 95 99 0.16770 PT62259.400S 2022-06-17T20:32:40.000 -19.20057 -19.18803 -19.18749 -19.18323 -19.18300 -19.13680 -14.58273 -14.57807 -10.32982 -10.28821 -10.26617 -10.25839 -10.22779 -10.21811 -10.21756 -10.20537 -10.18571 -10.18311 -10.16800 -10.16124 -10.15638 -10.15415 -10.15340 -10.15057 -10.15034 -10.14718 -1.26522 -1.25947 -1.14084 -1.08987 -1.08429 -1.05599 -0.92509 -0.85534 -0.84454 -0.82182 -0.80016 -0.78024 -0.75427 -0.74740 -0.73580 -0.71228 -0.69532 -0.66029 -0.65421 -0.63922 -0.61178 -0.60114 -0.58984 -0.57666 -0.56607 -0.56415 -0.56210 -0.55699 -0.55461 -0.54876 -0.54161 -0.53393 -0.52008 -0.51373 -0.48120 -0.47742 -0.46003 -0.45460 -0.44535 -0.44017 -0.43534 -0.43243 -0.42789 -0.42083 -0.41707 -0.40558 -0.40005 -0.39329 -0.39007 -0.38167 -0.36915 -0.36660 -0.36383 -0.35925 -0.35269 -0.34763 -0.34631 -0.34496 -0.34128 -0.33770 -0.33192 -0.32863 -0.32521 -0.32340 -0.31443 -0.31109 -0.30966 -0.30037 -0.29549 -0.28368 -0.27703 -0.12265 -0.11686 -0.06616 -0.03848 -0.01767 0.00769 0.01241 0.01646 0.01917 0.02790 0.02935 0.03273 0.03557 0.03955 0.04723 0.05013 0.05274 0.05538 0.05670 0.06441 0.07079 0.07137 0.07326 0.07676 0.07895 0.08291 0.08492 0.08665 0.08957 0.09555 0.09732 0.10206 0.10567 0.10763 0.10877 0.11192 0.11629 0.11837 0.12142 0.12270 0.12386 0.12826 0.13136 0.13148 0.13879 0.14023 0.14391 0.14823 0.15290 0.15415 0.15930 0.16007 0.16126 0.16549 0.16660 0.16839 0.17529 0.17793 0.18070 0.18262 0.18685 0.19176 0.19247 0.19401 0.19604 0.19798 0.19923 0.20106 0.20269 0.20480 0.20665 0.20943 0.21001 0.21573 0.21909 0.22031 0.22161 0.22463 0.22620 0.22795 0.23224 0.23459 0.23487 0.23768 0.23896 0.24229 0.24301 0.24690 0.25083 0.25161 0.25456 0.25697 0.25981 0.26056 0.26267 0.26473 0.26703 0.26926 0.27114 0.27347 0.27524 0.27783 0.28243 0.28358 0.28676 0.29038 0.29270 0.29505 0.29913 0.30035 0.30399 0.30854 0.31277 0.31467 0.31755 0.32142 0.32320 0.32741 0.32870 0.33173 0.33428 0.33941 0.34328 0.34777 0.34903 0.35426 0.35525 0.35810 0.36166 0.36961 0.37216 0.37933 0.38088 0.38523 0.39142 0.39548 0.39723 0.40082 0.40525 0.40656 0.40811 0.41886 0.42334 0.42475 0.42856 0.43657 0.44138 0.44280 0.44591 0.44832 0.45461 0.45775 0.47034 0.47389 0.48171 0.48220 0.48546 0.49467 0.49721 0.50057 0.51116 0.51460 0.52169 0.52647 0.53034 0.53703 0.54121 0.54386 0.55366 0.56509 0.56621 0.57431 0.58268 0.58827 0.59064 0.59849 0.60583 0.61616 0.61830 0.62643 0.63429 0.63867 0.64134 0.64419 0.64922 0.65108 0.65431 0.65925 0.66613 0.67263 0.67521 0.68261 0.68453 0.68833 0.69426 0.69613 0.70169 0.70665 0.70774 0.71254 0.71563 0.71866 0.72382 0.72716 0.72848 0.73254 0.73750 0.73757 0.73966 0.74991 0.75259 0.75695 0.76230 0.76486 0.76982 0.78628 0.79245 0.79478 0.80032 0.80499 0.81253 0.81325 0.81833 0.82778 0.83252 0.83824 0.84382 0.84986 0.85395 0.86245 0.87172 0.87657 0.88802 0.89677 0.90791 0.91901 0.92521 0.93008 0.93668 0.94137 0.94321 0.94971 0.95903 0.96384 0.97744 0.98197 0.99381 0.99684 1.00042 1.01341 1.02343 1.02693 1.02863 1.04028 1.04734 1.05749 1.06215 1.06494 1.07045 1.07645 1.07841 1.09751 1.10459 1.11123 1.11787 1.13228 1.13795 1.15002 1.16418 1.16495 1.16991 1.17559 1.18201 1.18944 1.19803 1.20372 1.21160 1.21853 1.23132 1.23274 1.24242 1.24802 1.26155 1.26501 1.27367 1.27829 1.28157 1.29592 1.30389 1.31634 1.31915 1.33509 1.34507 1.35599 1.37247 1.38101 1.39182 1.41073 1.41751 1.42651 1.43607 1.44070 1.45296 1.46546 1.48050 1.48469 1.48729 1.48902 1.49281 1.51046 1.51546 1.52551 1.52932 1.54459 1.55140 1.55567 1.56301 1.56791 1.56917 1.57379 1.58114 1.58777 1.59107 1.59431 1.60246 1.60869 1.61572 1.61945 1.62625 1.63549 1.63807 1.64285 1.65341 1.65387 1.66361 1.66462 1.67091 1.67659 1.68532 1.69192 1.69668 1.70371 1.71630 1.71746 1.72634 1.72970 1.73737 1.74024 1.74234 1.75660 1.75910 1.77273 1.77591 1.77976 1.78300 1.79801 1.79918 1.80182 1.81124 1.81276 1.82272 1.83217 1.83961 1.84964 1.85587 1.86702 1.87124 1.87473 1.88162 1.89467 1.89646 1.90670 1.91551 1.91893 1.94315 1.94711 1.96613 1.97453 1.98811 1.99192 1.99865 2.00538 2.01795 2.02670 2.03410 2.04698 2.05112 2.06179 2.07289 2.07665 2.08038 2.10100 2.11063 2.12225 2.13696 2.15210 2.15345 2.16716 2.18036 2.18841 2.19902 2.21426 2.21936 2.22685 2.23685 2.25650 2.25944 2.26522 2.27152 2.28596 2.29369 2.29912 2.31473 2.32132 2.33939 2.34569 2.35970 2.36362 2.36593 2.38267 2.39741 2.40207 2.42436 2.43742 2.44808 2.45872 2.46529 2.46993 2.47697 2.47944 2.48678 2.49495 2.52446 2.53872 2.54304 2.54896 2.55357 2.56018 2.56654 2.57554 2.57898 2.59096 2.59567 2.59986 2.61409 2.62014 2.63764 2.65000 2.65182 2.65658 2.66651 2.67282 2.68162 2.68816 2.69520 2.70310 2.70990 2.71657 2.73669 2.74193 2.74458 2.74722 2.75765 2.76198 2.76854 2.77581 2.78143 2.79149 2.80708 2.81126 2.81530 2.81758 2.82700 2.83056 2.83771 2.84166 2.85033 2.85225 2.85617 2.87566 2.88141 2.88406 2.88831 2.89889 2.90322 2.91175 2.92739 2.94014 2.95188 2.95433 2.96120 2.97821 2.98780 2.99351 3.02485 3.03486 3.04216 3.05125 3.05771 3.06988 3.08087 3.08557 3.09540 3.10629 3.11727 3.13433 3.16261 3.19472 3.20440 3.21235 3.23018 3.25303 3.26312 3.27388 3.29470 3.31136 3.31602 3.34349 3.34501 3.34940 3.35341 3.38291 3.39722 3.42768 3.47256 3.47586 3.49545 3.54011 3.56156 3.56890 3.58893 3.62630 3.63869 3.67815 3.69727 3.72338 3.75989 3.77581 3.79069 3.79488 3.80153 3.80943 3.81057 3.81405 3.82796 3.83831 3.84368 3.85360 3.87716 3.88095 3.89250 3.90154 3.92874 3.95000 4.03563 4.08129 4.10667 4.13603 4.16085 4.19455 4.21562 4.24734 4.29927 4.35008 4.38253 4.40835 4.41741 4.50076 4.53068 4.69315 4.73606 4.83727 4.97484 4.99663 5.02389 5.07215 5.08269 5.09886 5.14765 5.15678 5.17372 5.21583 5.30601 5.42974 5.67000 5.73531 5.75834 5.96093 6.23095 6.24157 23.53346 23.76542 23.84735 23.88271 23.88556 23.90940 23.91842 23.92397 23.94540 23.96142 23.97039 23.98455 23.99415 23.99706 24.02493 24.07137 24.14945 24.22266 35.37435 35.40704 49.87039 49.87768 49.95826 49.98103 49.98261 50.03151 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 0.119458 0.020014 -0.039618 -0.066123 -0.074112 -0.203688 -0.165310 -0.138549 0.448065 -0.468524 -0.422911 -0.059336 1.083825 -0.209024 -0.694291 -0.354414 0.140919 -0.678856 0.317781 -0.418399 -0.128765 -0.588168 -0.674055 -0.013090 0.173494 -0.786935 0.169408 0.153444 0.164358 0.149901 0.144140 0.129251 0.139531 0.136220 0.138586 0.161431 0.167989 0.159467 0.149259 0.150357 0.206457 0.213334 0.141765 0.145720 0.144120 0.181111 0.193183 0.170529 0.185240 0.185813 -0.00000 -8.4876 -4.3113 4.6153 10.5796 -169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923 -3.3959 -3.3472 6.7431 -8.1958 7.0509 0.6923 -289.9395 -50.5227 5.3842 -45.3595 112.0320 68.6924 -2.6199 -5.5356 13.1923 -5.3958 -10397.1260 -4076.3529 -1052.3002 -28.8418 263.5650 -158.6414 -3.4758 -49.7029 9.2510 -2173.3492 -1738.8454 -834.6615 -3.7554 16.7885 -22.3155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-06-17T00:00:00.000 0 Electronicspectrum meptyldinocap CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4518735 RMSD=7.840e-09 PG=C01 [X(C18H24N2O6)] 0 -0.4729023475 0.6552479823 1.1082664669 0 0.4426194073 3.2431428829 1.0549093737 0 1.5914380943 3.5639048592 -0.7518867955 0 5.4177249429 0.5436562375 -1.0864244221 0 5.1399719541 -1.5450519195 -0.5941332542 0 -1.1257431678 1.4458820604 -0.9170705171 0 1.1822467824 2.8519740945 0.1582148214 0 4.7384226084 -0.3861783473 -0.6585946013 0 0.4169359526 -2.0443580913 1.2023214041 0 0.0111626199 -2.9479784306 0.0144638411 0 -0.9399548147 -2.2931304187 -0.99662975 0 -2.3741487605 -2.1321321683 -0.4786222402 0 1.2854009155 -0.8937972748 0.721176131 0 -3.3069448554 -1.4532971911 -1.4870115513 0 1.1259231035 -2.8554644105 2.2985670325 0 -4.7616324349 -1.3306291417 -1.0101287299 0 0.8068111814 0.4215068151 0.6654972585 0 2.5878976153 -1.1343935205 0.283377135 0 1.6321889493 1.4539818707 0.184130179 0 3.3737703922 -0.0971533645 -0.2010348583 0 2.9162719878 1.2094299257 -0.2685162776 0 -5.5037697698 -2.6681273987 -0.9249221222 0 -1.4125339495 1.1884080922 0.2307295354 0 -2.6915219244 1.3505290592 0.9074775796 0 -3.7529664751 1.8387814552 0.2502861301 0 -5.1037044252 2.0277901786 0.8394795414 0 -0.4875553076 -1.6196339583 1.6369799946 0 -0.4640608812 -3.8464395173 0.4244530031 0 0.9234276019 -3.2832981867 -0.4916381319 0 -0.9636731402 -2.9075541504 -1.9039933096 0 -0.5463648669 -1.3156096118 -1.3007394039 0 -2.3765098369 -1.5481615401 0.4491782047 0 -2.7619348656 -3.1233733888 -0.2172253006 0 -2.9157136371 -0.4537511538 -1.706415884 0 -3.28533962 -2.0092356697 -2.4339319989 0 0.4408942549 -3.6082017505 2.6971342138 0 2.005222404 -3.3778185108 1.9112110466 0 1.4455594333 -2.2128194792 3.1231668013 0 -4.7771530428 -0.8406714916 -0.0300927941 0 -5.3037556216 -0.6654691408 -1.6919288222 0 2.9869132859 -2.1386065844 0.3035143134 0 3.5352669042 2.0126731004 -0.6395078469 0 -5.0436803915 -3.3425610323 -0.1971459076 0 -6.546048032 -2.5224659152 -0.6247893621 0 -5.5041169557 -3.1769834759 -1.895024834 0 -2.7442811728 1.0483517499 1.946284777 0 -3.6312860904 2.1139789135 -0.7946109245 0 -5.1504223526 1.7090976415 1.8821291162 0 -5.396439179 3.0819325374 0.7724041396 0 -5.8434261508 1.4663245892 0.2581497908 Gaussian 16 17-Jun-2022 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:-.4729,.6552,1.1083;.4426,3.2431,1.0549;1.5914,3.5639,-.7519;5.4177,.5437,-1.0864;5.14,-1.5451,-.5941;-1.1257,1.4459,-.9171;1.1822,2.852,.1582;4.7384,-.3862,-.6586;.4169,-2.0444,1.2023;.0112,-2.948,.0145;-.94,-2.2931,-.9966;-2.3741,-2.1321,-.4786;1.2854,-.8938,.7212;-3.3069,-1.4533,-1.487;1.1259,-2.8555,2.2986;-4.7616,-1.3306,-1.0101;.8068,.4215,.6655;2.5879,-1.1344,.2834;1.6322,1.454,.1841;3.3738,-.0972,-.201;2.9163,1.2094,-.2685;-5.5038,-2.6681,-.9249;-1.4125,1.1884,.2307;-2.6915,1.3505,.9075;-3.753,1.8388,.2503;-5.1037,2.0278,.8395;-.4876,-1.6196,1.637;-.4641,-3.8464,.4245;.9234,-3.2833,-.4916;-.9637,-2.9076,-1.904;-.5464,-1.3156,-1.3007;-2.3765,-1.5482,.4492;-2.7619,-3.1234,-.2172;-2.9157,-.4538,-1.7064;-3.2853,-2.0092,-2.4339;.4409,-3.6082,2.6971;2.0052,-3.3778,1.9112;1.4456,-2.2128,3.1232;-4.7772,-.8407,-.0301;-5.3038,-.6655,-1.6919;2.9869,-2.1386,.3035;3.5353,2.0127,-.6395;-5.0437,-3.3426,-.1971;-6.546,-2.5225,-.6248;-5.5041,-3.177,-1.895;-2.7443,1.0484,1.9463;-3.6313,2.114,-.7946;-5.1504,1.7091,1.8821;-5.3964,3.0819,.7724;-5.8434,1.4663,.2581; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/wa #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 meptyldinocap CONF4 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 2483.8324140811 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 -0.0618107501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.745583 0.000000 4.022680 2.164991 0.000000 6.287178 6.051794 4.886132 0.000000 6.264491 6.907335 6.222413 2.163839 0.000000 2.270087 3.094933 3.449113 6.607546 6.950479 0.000000 2.909935 1.226427 1.225793 4.981640 5.963510 2.908634 0.000000 5.600382 5.878945 5.051274 1.228447 1.228163 6.149122 4.878442 0.000000 2.844034 5.289618 6.054007 6.078163 5.077758 4.365027 5.064576 4.988769 0.000000 3.796573 6.292747 6.744567 6.529501 5.351942 4.633176 5.918746 5.418747 1.546670 0.000000 3.652624 6.063880 6.385351 6.962436 6.138985 3.744471 5.684145 5.999559 2.595848 1.534849 0.000000 3.728598 6.259352 6.945890 8.260906 7.537905 3.814831 6.155877 7.325941 3.259360 2.568745 1.533351 0.000000 2.375081 4.235084 4.704751 4.733898 4.124547 3.737856 3.789244 3.752973 1.519711 2.518489 3.140255 4.045404 0.000000 4.383290 6.525116 7.050311 8.959250 8.494472 3.672562 6.433892 8.157999 4.631323 3.936793 2.558991 1.532245 5.126283 0.000000 4.037098 6.261517 7.122519 6.436750 5.118348 5.823393 6.095829 5.281319 1.536981 2.543300 3.929681 4.526201 2.522248 5.995581 0.000000 5.179239 7.229662 8.024005 10.350753 9.912659 4.575737 7.361311 9.553356 5.676435 5.142488 3.941042 2.573905 6.305145 1.535767 6.923576 0.000000 1.374171 2.871569 3.535432 4.934032 4.922429 2.699747 2.511067 4.226481 2.553561 3.522830 3.630856 4.236577 1.400776 5.007112 3.675226 6.073324 0.000000 3.640296 4.935616 4.913116 3.563724 2.729789 4.678678 4.228788 2.464121 2.526968 3.162431 3.927701 5.118401 1.395010 6.163209 3.026623 7.465069 2.395644 0.000000 2.433806 2.318282 2.308585 4.095520 4.680218 2.969663 1.468844 3.707433 3.840825 4.694014 4.695846 5.417582 2.433259 5.969927 4.826849 7.075399 1.406758 2.760963 0.000000 4.132465 4.618075 4.108953 2.317823 2.317413 4.810331 3.691773 1.468050 3.808397 4.413703 4.905457 6.103832 2.417933 6.937205 4.348460 8.268064 2.758472 1.388567 2.363785 0.000000 3.699885 3.465025 2.744519 2.714681 3.555002 4.100539 2.426292 2.453235 4.358576 5.079742 5.260092 6.260889 2.839506 6.877738 5.130169 8.121090 2.437833 2.430211 1.383316 1.386008 0.000000 6.363042 8.615242 9.445112 11.385108 10.707939 6.007683 8.737707 10.496701 6.322105 5.601361 4.579757 3.206400 7.207685 2.572508 7.374199 1.531969 7.204076 8.323906 8.315268 9.270633 9.293192 0.000000 1.391847 2.888391 3.953779 6.985917 7.147555 1.210779 3.083115 6.411278 3.839496 4.379883 3.721673 3.529004 3.443105 3.676688 5.203136 4.370554 2.388023 4.626190 3.056638 4.974716 4.357551 5.739914 0.000000 2.333668 3.664228 5.098654 8.389671 8.483603 2.406186 4.221589 7.789275 4.612451 5.155496 4.468766 3.761772 4.570298 3.738150 5.847940 3.892452 3.627667 5.868272 4.385021 6.333432 5.731511 5.236032 1.456050 0.000000 3.591059 4.496953 5.704653 9.357656 9.552368 2.901619 5.038985 8.824976 5.776957 6.094042 5.151750 4.266216 5.750989 3.748989 7.073540 3.556855 4.792978 7.003386 5.399291 7.398778 6.718927 4.975807 2.429196 1.340506 0.000000 4.837401 5.682007 7.051030 10.798715 10.943187 4.387284 6.376252 10.243971 6.869608 7.183369 6.275226 5.147118 7.026403 4.556191 8.048812 3.849291 6.127366 8.334830 6.791980 8.801456 8.137407 5.032376 3.834042 2.506378 1.485721 0.000000 2.335560 4.985041 6.074370 6.853400 6.054130 4.040773 4.997026 5.839685 1.089689 2.155407 2.755751 2.880566 2.123419 4.211407 2.137355 5.035717 2.604884 3.395012 4.006395 4.539392 4.818771 5.729318 3.273870 3.769816 4.954439 5.937048 0.000000 4.553336 7.175077 7.779592 7.493403 6.143215 5.499652 6.902895 6.341312 2.151449 1.095975 2.158407 2.720814 3.444816 4.178853 2.649978 5.182321 4.459662 4.085284 5.704953 5.401604 6.121166 5.348635 5.127067 5.674802 6.570310 7.497007 2.535633 0.000000 4.474548 6.724390 6.884632 5.932795 4.561935 5.171580 6.175019 4.793262 2.158936 1.095813 2.169710 3.492759 2.704008 4.715477 2.830069 6.033379 3.883058 2.826464 4.837440 4.029907 4.919941 6.471092 5.096537 6.041336 6.975300 8.142841 3.047895 1.755413 0.000000 4.691282 6.968776 7.052356 7.300789 6.389572 4.466843 6.483043 6.357849 3.507190 2.152305 1.096078 2.149978 4.000633 2.789204 4.693681 4.208347 4.562844 4.532366 5.488329 5.441676 5.888830 4.650633 4.640628 5.387124 5.911749 7.001723 3.797883 2.559840 2.386856 0.000000 3.113356 5.225839 5.355474 6.250853 5.734663 2.847581 4.741877 5.404181 2.779269 2.169153 1.096787 2.164112 2.760694 2.770281 4.257077 4.225300 2.952075 3.516513 3.823816 4.249876 4.408079 5.152320 3.060351 4.072618 4.757957 6.043857 2.953995 3.064011 2.585872 1.752812 0.000000 2.985487 5.592048 6.581823 8.214857 7.588544 3.520703 5.666622 7.293808 2.935434 2.801686 2.170030 1.096285 3.729848 2.150242 4.170889 2.804587 3.749656 4.984379 5.015255 5.966064 6.011068 3.594750 2.909602 2.951555 3.661362 4.514129 2.232517 2.990009 3.845182 3.062919 2.542779 0.000000 4.612437 7.240167 7.997338 9.006078 8.066802 4.903570 7.169540 7.996400 3.644805 2.788281 2.148578 1.096023 4.715139 2.167613 4.638580 2.800253 5.106988 5.729516 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5.276743 6.219009 4.725054 4.442936 2.548201 3.050713 2.534704 3.060963 6.505767 7.497092 7.109711 0.000000 5.737816 7.472830 8.143401 10.806422 10.538039 4.744892 7.606817 10.099066 6.557769 6.030753 4.709085 3.493681 7.020840 2.156367 7.877874 1.095987 6.639127 8.148614 7.491261 8.822993 8.550450 2.153821 4.719649 4.200587 3.528231 3.701580 5.931935 6.166059 6.860870 4.889605 4.817518 3.732593 3.831044 2.397453 2.535800 7.805418 8.588400 8.434020 1.752057 0.000000 4.519245 6.000104 5.964886 3.877539 2.407019 5.590378 5.308844 2.657902 2.724247 3.097374 4.139389 5.417819 2.149218 6.579383 2.820887 7.900535 3.382020 1.080770 3.841383 2.138167 3.397287 8.595414 5.516290 6.692045 7.826137 9.116151 3.757578 3.852342 2.490092 4.590371 3.966738 5.397791 5.855783 6.459068 6.844816 3.790955 2.254784 3.214299 7.878874 8.653734 0.000000 4.578508 3.734913 2.489462 2.429278 3.903145 4.703542 2.622497 2.683735 5.438366 6.120053 6.220538 7.219868 3.919302 7.716675 6.175434 8.952853 3.417502 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5.537348 6.813648 4.979920 6.376310 9.084985 9.889887 8.965123 4.051461 4.486039 9.887087 9.105613 6.506811 5.889230 6.804469 3.542229 2.551124 1.782327 0.000000 5.497551 6.580751 7.790842 11.378608 11.420587 4.861902 7.161710 10.781823 7.239371 7.336325 6.304919 5.052485 7.523612 4.243055 8.450621 3.256034 6.744126 8.823355 7.475992 9.360130 8.779276 4.313782 4.439684 3.220176 2.123395 1.095617 6.333219 7.562453 8.301290 6.900556 6.182892 4.598166 5.548594 4.014687 5.086318 8.437544 9.370145 8.652961 2.557783 2.939149 9.537950 9.437381 4.896148 4.145324 5.129484 3.553759 2.534033 1.782274 1.753409 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:-.3176,.7971,1.065;.7957,3.3002,.8832;1.9497,3.4446,-.9429;5.5266,.1225,-1.1527;5.0918,-1.9125,-.5597;-.9252,1.5397,-.9923;1.4946,2.8106,.0023;4.781,-.7302,-.6774;.3606,-1.9562,1.2834;-.1248,-2.8806,.1423;-1.0312,-2.202,-.894;-2.4438,-1.9053,-.3767;1.3115,-.901,.7432;-3.3301,-1.2042,-1.4115;1.0142,-2.7675,2.4134;-4.7665,-.9459,-.9334;.936,.4435,.6272;2.5874,-1.2629,.3106;1.8348,1.3845,.0927;3.4471,-.3142,-.227;3.0919,1.0194,-.3545;-5.6095,-2.2159,-.7804;-1.2208,1.3599,.168;-2.4772,1.6531,.8429;-3.5034,2.1911,.1687;-4.83,2.5126,.7553;-.5042,-1.4422,1.702;-.6647,-3.7188,.5972;.7541,-3.3096,-.352;-1.1107,-2.8549,-1.7708;-.5656,-1.2737,-1.2465;-2.3925,-1.2797,.5221;-2.9051,-2.8498,-.0662;-2.8643,-.2497,-1.6805;-3.3602,-1.8042,-2.3309;.2763,-3.4448,2.8512;1.8467,-3.3746,2.0469;1.3902,-2.1135,3.2047;-4.7351,-.4105,.0222;-5.2614,-.2735,-1.6434;2.9073,-2.2931,.3766;3.7681,1.7535,-.7667;-5.1967,-2.889,-.0237;-6.6346,-1.9753,-.4821;-5.6581,-2.7685,-1.7251;-2.544,1.4054,1.8952;-3.37,2.4063,-.8888;-4.892,2.2482,1.8122;-5.0405,3.582,.6394;-5.6163,1.9837,.2053; 0.2925892 0.1335780 0.1038044 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= 1.36D-06 NBF= 1230 NBsUse= 1224 1.00D-06 EigRej= 8.96D-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= 1354 1348 1354 1354 1354 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45787907272 -1261.53529718836 -0.077418115639 -1261.53510434635 0.000192842010 -1261.53574582611 -0.000641479761 -1261.53578847686 -0.000042650748 -1261.53579100924 -0.000002532387 -1261.53579153467 -0.000000525425 -1261.53579164277 -0.000000108103 -1261.53579166113 -0.000000018353 -1261.53579166124 -0.000000000113 -1261.53579166160 -0.000000000362 -1261.53579166149 0.000000000115 -1261.53579166145 0.000000000034 -1261.53579166 13 1.255980244457e+03 -7.910329757336e+03 2.909022005099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242844778 LenY= 4240922396 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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0.79077 0.79329 0.79636 0.80376 0.80621 0.80869 0.82407 0.82625 0.83285 0.83479 0.83987 0.84350 0.84504 0.84909 0.85165 0.86060 0.86330 0.86681 0.87133 0.87784 0.88437 0.88938 0.89370 0.89800 0.90425 0.90802 0.91104 0.91947 0.92457 0.92628 0.93476 0.93901 0.94769 0.95011 0.95644 0.96499 0.97331 0.97623 0.98082 0.98919 0.99100 0.99304 1.00132 1.00821 1.01233 1.01305 1.02230 1.02588 1.02784 1.03328 1.03383 1.03823 1.04415 1.04536 1.05217 1.05494 1.05920 1.06121 1.06310 1.06678 1.06849 1.07477 1.08214 1.08476 1.09193 1.09612 1.09740 1.10135 1.10457 1.10794 1.11196 1.11472 1.11715 1.12285 1.12514 1.12627 1.13221 1.13877 1.14058 1.14409 1.14769 1.15611 1.15849 1.16248 1.16555 1.16741 1.16992 1.17434 1.18194 1.18438 1.18860 1.19279 1.19652 1.20375 1.20489 1.21070 1.21595 1.21990 1.22402 1.22590 1.22922 1.23442 1.23682 1.24042 1.24439 1.24581 1.25363 1.25762 1.26207 1.26501 1.26730 1.27084 1.27344 1.27597 1.28389 1.28960 1.29152 1.29923 1.30486 1.30536 1.31492 1.31772 1.32585 1.32776 1.33111 1.33521 1.33907 1.34185 1.34615 1.34915 1.35233 1.35609 1.35990 1.36490 1.36644 1.37326 1.38015 1.38291 1.38901 1.39080 1.39898 1.40121 1.40302 1.40411 1.41514 1.41728 1.42229 1.42699 1.43272 1.43560 1.43854 1.44202 1.44462 1.44758 1.45113 1.45486 1.46319 1.46557 1.46752 1.47451 1.47736 1.48417 1.48869 1.49187 1.49686 1.50163 1.50856 1.51307 1.51921 1.52196 1.52532 1.53376 1.53566 1.54099 1.54461 1.55241 1.55701 1.56047 1.56226 1.56362 1.57124 1.57659 1.57747 1.58274 1.58696 1.59000 1.59599 1.60017 1.60354 1.61918 1.62363 1.63105 1.63577 1.63883 1.64249 1.64746 1.65515 1.66257 1.66852 1.67862 1.68411 1.68594 1.68809 1.69657 1.69937 1.70397 1.70854 1.72220 1.72443 1.72917 1.73147 1.73872 1.74370 1.75184 1.75887 1.76113 1.76921 1.77779 1.78611 1.80308 1.80814 1.81061 1.81877 1.82501 1.82879 1.83803 1.84797 1.85658 1.86394 1.86765 1.87616 1.87945 1.88191 1.89420 1.89954 1.91614 1.92776 1.92990 1.93956 1.95176 1.95878 1.96275 1.97026 1.97675 1.99288 1.99531 2.00412 2.01627 2.02431 2.03045 2.03263 2.03451 2.04406 2.05352 2.06150 2.06487 2.06642 2.07441 2.08059 2.08921 2.09875 2.10270 2.11200 2.11784 2.12824 2.13452 2.13929 2.14796 2.15899 2.16307 2.16737 2.18059 2.18225 2.18734 2.19474 2.21272 2.22397 2.24092 2.24456 2.25211 2.25600 2.26929 2.27496 2.27886 2.28478 2.29397 2.30524 2.31120 2.31682 2.33114 2.33333 2.34520 2.35800 2.36610 2.36995 2.37066 2.39966 2.40488 2.40927 2.41983 2.42275 2.44098 2.44739 2.45201 2.46465 2.47066 2.49121 2.50307 2.51599 2.52519 2.53370 2.54100 2.55112 2.56178 2.56720 2.58056 2.59443 2.60784 2.63363 2.64113 2.67044 2.68419 2.69573 2.70012 2.71689 2.72332 2.72790 2.74490 2.74795 2.75780 2.77390 2.77570 2.79283 2.79396 2.80349 2.81551 2.82063 2.82487 2.83942 2.85269 2.86564 2.86689 2.87018 2.87425 2.88992 2.89187 2.89562 2.90679 2.91053 2.91739 2.92374 2.92893 2.93626 2.94395 2.94794 2.95443 2.96092 2.96795 2.98001 2.98679 2.98738 2.99112 3.00075 3.00706 3.01117 3.02899 3.03760 3.04234 3.04807 3.05368 3.06422 3.07205 3.07876 3.08198 3.08777 3.09388 3.10575 3.11387 3.12504 3.12680 3.14160 3.14708 3.15151 3.15729 3.15951 3.16666 3.17207 3.18345 3.18709 3.18880 3.19479 3.19912 3.20704 3.21341 3.21941 3.22421 3.23250 3.23528 3.24384 3.24694 3.25414 3.26300 3.26901 3.27668 3.28176 3.28464 3.28650 3.28834 3.30346 3.30651 3.31077 3.31384 3.32348 3.32710 3.33449 3.33671 3.34065 3.34645 3.34739 3.36283 3.36995 3.37371 3.37969 3.38096 3.39188 3.39225 3.39553 3.40199 3.40690 3.40762 3.41157 3.42198 3.42782 3.43762 3.43922 3.44050 3.44725 3.45497 3.46542 3.46814 3.47209 3.48268 3.49200 3.49441 3.50137 3.51843 3.52291 3.53419 3.54255 3.55002 3.55123 3.56002 3.57099 3.57235 3.57584 3.58376 3.59602 3.60132 3.60621 3.61800 3.63264 3.63788 3.64509 3.64815 3.65284 3.66401 3.66758 3.67216 3.67626 3.68692 3.69867 3.70452 3.71033 3.72332 3.72790 3.73954 3.76285 3.76655 3.77820 3.79424 3.79490 3.80143 3.80417 3.81815 3.82991 3.84048 3.84960 3.86240 3.86397 3.86837 3.88057 3.88755 3.89901 3.91388 3.92023 3.92745 3.93716 3.94683 3.95261 3.96370 3.96503 3.97614 3.98076 3.98799 3.99865 4.00488 4.02230 4.02457 4.03928 4.05020 4.05803 4.06696 4.08085 4.08700 4.10211 4.11354 4.11659 4.12950 4.14056 4.14724 4.15997 4.17335 4.17798 4.19251 4.19512 4.19849 4.20123 4.21815 4.22672 4.23097 4.25207 4.25532 4.25963 4.28204 4.29096 4.29836 4.30530 4.31582 4.32152 4.32917 4.33041 4.34002 4.34531 4.35166 4.35486 4.36178 4.37511 4.37624 4.38010 4.38912 4.39524 4.39867 4.40254 4.41478 4.42337 4.43350 4.44484 4.45412 4.45993 4.46165 4.46813 4.48126 4.48833 4.50001 4.50767 4.51190 4.52130 4.53151 4.53902 4.54887 4.56068 4.57187 4.57435 4.57686 4.58397 4.59108 4.59611 4.60474 4.61367 4.61504 4.62342 4.63255 4.63557 4.64412 4.65956 4.66640 4.67367 4.67914 4.68968 4.70209 4.70838 4.71242 4.71642 4.72079 4.73256 4.73305 4.76228 4.76702 4.77507 4.79022 4.79971 4.81337 4.82408 4.83080 4.83565 4.84224 4.85941 4.86863 4.88770 4.90070 4.91205 4.91877 4.92761 4.94069 4.96278 4.97316 5.00673 5.01462 5.02084 5.02734 5.03396 5.04126 5.05579 5.07189 5.07332 5.07693 5.10026 5.10948 5.11973 5.13253 5.13884 5.15646 5.16226 5.21090 5.21815 5.26402 5.29005 5.31318 5.35160 5.36120 5.36710 5.38010 5.39252 5.40852 5.42163 5.44815 5.45895 5.47015 5.48199 5.48943 5.50644 5.52526 5.53067 5.54625 5.55680 5.56579 5.57247 5.58908 5.59860 5.60108 5.61411 5.61450 5.61582 5.62862 5.64574 5.64988 5.65679 5.66781 5.68761 5.69872 5.73367 5.75520 5.75680 5.77802 5.77879 5.78801 5.80175 5.82103 5.82510 5.82930 5.84586 5.84827 5.86290 5.87587 5.88386 5.90571 5.91663 5.91969 5.92196 5.94667 5.96359 5.98649 6.03990 6.14222 6.16255 6.23277 6.24895 6.32590 6.34574 6.35268 6.42296 6.42918 6.44303 6.52616 6.60211 6.77162 6.92019 6.94171 7.01775 7.04032 7.12084 7.12461 7.13993 7.16264 7.16929 7.17927 7.18310 7.18962 7.19087 7.23400 7.24172 7.25618 7.26968 7.28628 7.28936 7.30112 7.31010 7.32843 7.33005 7.34571 7.35628 7.35972 7.36782 7.37719 7.39979 7.42153 7.42845 7.43737 7.47270 7.48436 7.49443 7.49881 7.51137 7.51929 7.52644 7.54022 7.56144 7.58659 7.61225 7.62022 7.64516 7.66125 7.68362 7.68874 7.73071 7.74194 7.75370 7.77346 7.78107 7.80191 7.82314 7.82723 7.84082 7.84734 7.86094 7.86724 7.88911 7.90919 7.92851 7.95532 7.98189 8.00742 8.02102 8.04192 8.06603 8.08146 8.08822 8.10013 8.10454 8.11642 8.16478 8.19741 8.21486 8.23960 8.24657 8.27274 8.29287 8.31353 8.34959 8.36223 8.37796 8.40257 8.43971 8.46908 8.50361 8.51517 8.55840 8.56343 8.61768 8.68925 8.74031 8.79845 8.94726 9.36787 10.30511 10.33901 10.37121 10.43403 10.73702 10.76515 11.17815 11.19786 11.21803 11.26536 14.28198 14.28434 14.30534 14.32973 14.33815 14.33974 14.34999 14.37324 14.44879 14.46990 14.48345 14.50561 14.56882 14.57928 14.58654 14.59334 14.63332 14.65285 14.66361 14.70563 14.82741 14.85578 14.85873 14.96075 14.97534 14.98795 15.13269 15.21432 15.41561 15.42669 24.17933 24.26787 24.27867 24.36408 24.38868 24.45135 24.50660 24.54443 24.55239 24.56226 24.56603 24.95003 24.98372 25.15542 25.35470 25.40821 25.73956 25.77744 36.12331 36.13947 50.26740 50.32595 50.33417 50.49795 50.50718 50.51256 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 -0.573444 -0.381121 -0.458283 -0.445136 -0.460485 -0.733276 0.021403 -0.013646 0.092598 -0.151887 -0.366434 -0.537956 0.820518 -0.162546 -0.538961 -0.285320 0.436861 -0.406765 0.579297 0.521437 -0.284888 -0.562932 0.758929 -0.390338 0.039587 -0.437292 0.134174 0.144127 0.144932 0.133335 0.186943 0.183461 0.144137 0.165831 0.147306 0.161675 0.179335 0.155388 0.203063 0.139975 0.187200 0.205677 0.160948 0.141576 0.153739 0.157753 0.170585 0.154352 0.176445 0.188122 -0.00000 -8.4418 -4.2279 4.6644 10.5307 -169.1548 -168.9709 -158.9010 -8.1888 6.6913 0.8298 -3.4792 -3.2953 6.7746 -8.1888 6.6913 0.8298 -282.1490 -48.5523 5.3202 -43.0108 111.2840 67.1647 -1.7462 -4.1982 12.8381 -6.0563 -10347.0887 -4060.5953 -1049.8007 -32.1746 251.7683 -159.9902 -2.1292 -50.8545 9.7758 -2163.0996 -1732.4740 -830.9592 -5.3115 13.2822 -20.5117 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