Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization meptyldinocap CONF2 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:-.484,.5924,1.1117;.3561,3.1604,1.0301;1.4331,3.506,-.7832;5.3121,.6163,-1.1731;5.1086,-1.4468,-.6656;-1.1589,1.3364,-.8939;1.074,2.8017,.1275;4.6851,-.318,-.7338;.5121,-2.0729,1.2739;.1224,-3.0465,.1519;-.8946,-2.5099,-.85;-2.2984,-2.3536,-.2754;1.299,-.9034,.724;-3.3024,-1.8,-1.2768;1.3045,-2.7917,2.3651;-4.7082,-1.673,-.7046;.7814,.3885,.6589;2.5938,-1.1104,.2633;1.5612,1.432,.1489;3.3352,-.0665,-.2552;2.8357,1.2186,-.3268;-5.6867,-1.0339,-1.6774;-1.4256,1.0886,.253;-2.7074,1.2363,.9267;-3.7674,1.7089,.2645;-5.1139,1.8868,.8524;-.3978,-1.6954,1.7407;-.281,-3.9513,.6171;1.0288,-3.3612,-.3748;-.9403,-3.199,-1.698;-.5506,-1.5572,-1.2682;-2.2829,-1.7033,.6056;-2.6436,-3.3285,.0854;-2.9636,-.8192,-1.6279;-3.3287,-2.4432,-2.1631;2.1927,-3.2893,1.9724;1.622,-2.1045,3.1495;.6815,-3.5584,2.8263;-5.0725,-2.6633,-.415;-4.6715,-1.0846,.2174;3.0176,-2.1042,.3057;3.4217,2.036,-.7206;-5.3626,-.0315,-1.9657;-5.7762,-1.6213,-2.5934;-6.6848,-.9457,-1.2462;-2.7736,.9466,1.968;-3.6569,1.9898,-.7782;-5.4122,2.9358,.7924;-5.8546,1.3302,.2737;-5.1653,1.566,1.8909; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3889010/Gau-6233.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3889010/" 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 CONF2 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 1.3594 1.3675 1.2078 1.206 1.2079 1.2075 1.2033 1.4539 1.4542 1.5358 1.5131 1.5282 1.0901 1.5252 1.0944 1.0945 1.5248 1.0936 1.0958 1.5223 1.0951 1.0953 1.3932 1.3899 1.5231 1.0955 1.0955 1.0911 1.0901 1.0902 1.5206 1.0942 1.0944 1.3989 1.3814 1.0813 1.377 1.3806 1.0801 1.0923 1.0918 1.0908 1.4556 1.3362 1.0829 1.4801 1.0855 1.0922 1.0924 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 119.0937 124.5986 117.8998 117.4921 124.1645 117.8889 117.9465 110.8831 110.7971 108.6926 110.6999 108.7832 106.8584 115.2188 107.8855 108.8825 108.9275 109.7103 105.7869 113.7239 108.3887 110.3201 108.5629 110.1037 105.3713 113.3624 110.5505 108.8511 108.8132 109.4196 105.546 122.7207 119.3294 117.9498 113.0792 109.4197 109.5456 109.3415 109.3144 105.8876 112.3019 111.6095 109.6651 108.0232 107.2626 107.7817 112.8738 109.3439 109.2886 109.601 109.5502 105.9473 117.9892 121.9032 120.1058 120.788 119.2762 119.9335 121.4178 116.8084 121.7566 119.4085 118.671 121.9193 117.4614 120.7223 121.8048 111.3227 111.3061 111.71 107.2513 107.557 107.4683 121.3742 110.6382 127.9852 120.3321 118.1524 121.514 124.5655 119.1374 116.2971 110.004 110.1926 112.7451 105.9673 108.8273 108.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -120.6509 59.8366 0.6375 -179.8755 33.8731 -144.6461 -147.1931 34.2877 -179.4965 0.1141 0.4245 -179.9649 -68.0555 170.0241 55.6612 168.6049 46.6846 -67.6783 51.4759 -70.4445 175.1926 109.8383 -70.2894 -126.7663 53.106 -9.6388 170.2335 56.2768 177.755 -62.8793 -67.1683 54.31 173.6756 174.5264 -63.9953 55.3703 -70.3828 168.7842 53.8878 50.9748 -69.8582 175.2454 166.3384 45.5054 -69.391 179.2279 56.7418 -58.7541 -60.0368 177.4771 61.9812 54.8406 -67.6455 176.8586 178.8397 -59.0231 56.6459 -57.716 64.4212 -179.9098 57.139 179.2763 -65.0548 -0.002 179.5196 -179.876 -0.3544 179.4507 -0.0076 -0.6709 179.8708 176.1759 -61.5489 54.0055 53.9949 176.27 -68.1755 -61.5011 60.7741 176.3285 -59.3248 60.2754 -179.5869 178.5444 -61.8554 58.2822 62.6986 -177.7012 -57.5635 2.5139 -179.0404 -176.9884 1.4572 -179.7433 0.6592 -0.2886 -179.8861 177.0567 -1.7288 -1.4571 179.7574 -179.1933 -0.4218 0.4071 179.1786 179.9427 -0.4971 -0.613 178.9472 179.4906 -0.5914 -0.0546 179.8634 120.2244 -123.3002 -1.445 -59.6956 56.7797 178.6349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2500.0212104332 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= 7.17D-07 NBFU= 713 Berny optimization. local minimum Step number 22 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00402 0.00411 0.00455 0.00491 0.00506 0.00596 0.00855 0.00985 0.01014 0.01260 0.01283 0.01628 0.01858 0.01898 0.01943 0.02123 0.02238 0.02281 0.02331 0.02370 0.02406 0.02581 0.03019 0.03429 0.03519 0.03557 0.03613 0.03979 0.04312 0.04755 0.04828 0.04886 0.04892 0.04920 0.05319 0.05439 0.05533 0.05620 0.05687 0.06028 0.06149 0.06799 0.07183 0.07665 0.08437 0.08493 0.08523 0.08650 0.08765 0.10844 0.11040 0.11161 0.12263 0.12389 0.12422 0.12578 0.13732 0.15514 0.15951 0.15990 0.15997 0.16000 0.16000 0.16002 0.16004 0.16010 0.16020 0.16038 0.16082 0.16138 0.18560 0.19112 0.20632 0.21869 0.21966 0.22038 0.22164 0.22400 0.22754 0.23465 0.24157 0.24586 0.24919 0.25000 0.25038 0.25089 0.25312 0.25966 0.27973 0.29246 0.29580 0.29928 0.30070 0.30134 0.30331 0.30671 0.31464 0.32938 0.33901 0.34150 0.34183 0.34198 0.34240 0.34279 0.34312 0.34328 0.34377 0.34461 0.34489 0.34549 0.34554 0.34608 0.34641 0.34714 0.34761 0.34774 0.34814 0.35012 0.35024 0.35337 0.35613 0.35655 0.35887 0.36065 0.37571 0.38722 0.39626 0.40901 0.43508 0.46014 0.48585 0.48864 0.50084 0.50795 0.53496 0.58323 0.85013 0.99045 1.01048 1.01206 1.01652 1.22433 31.18591 -3.68005729e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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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2.05814 1.97698 1.90451 1.91103 1.90529 1.90628 1.85584 1.94987 1.94224 1.91150 1.88932 1.87969 1.88915 1.96964 1.90648 1.90364 1.91436 1.91049 1.85572 2.05506 2.13117 2.09687 2.10513 2.09330 2.08459 2.12240 2.03445 2.12619 2.08068 2.06815 2.13436 2.04539 2.10942 2.12819 1.93518 1.93770 1.94860 1.87841 1.88057 1.88053 2.11712 1.91938 2.24667 2.10611 2.04472 2.13223 2.17826 2.06640 2.03848 1.91840 1.91611 1.96080 1.85458 1.90497 1.90589 -2.10106 1.05463 0.00257 3.13836 0.60496 -2.51849 -2.55769 0.60204 3.13850 -0.00142 -0.00182 3.14145 -1.17812 2.97853 0.97554 2.94156 0.81503 -1.18797 0.87964 -1.24689 3.03330 1.87503 -1.23519 -2.24696 0.92600 -0.19016 2.98280 0.98619 3.10024 -1.09489 -1.16941 0.94465 3.03270 3.05621 -1.11291 0.97513 -1.27160 2.89682 0.87687 0.84218 -1.27258 2.99065 2.87359 0.75882 -1.26113 3.11368 0.98374 -1.04008 -1.05462 3.09862 1.07480 0.96040 -1.16954 3.08982 3.09557 -1.06135 0.96331 -1.04563 1.08063 3.10529 0.97115 3.09741 -1.16111 0.04072 -3.11468 -3.13156 -0.00378 3.10064 -0.02119 -0.01080 -3.13263 3.05594 -1.09292 0.92858 0.93011 3.06444 -1.19724 -1.09234 1.04199 3.06349 -1.04535 1.04185 3.14067 3.10793 -1.08805 1.01077 1.07814 -3.11785 -1.01902 0.02769 -3.13300 -3.09948 0.02301 -3.13270 0.00715 -0.01077 3.12908 3.09715 -0.02413 -0.02626 3.13564 -3.13199 -0.01094 0.01133 3.13239 -3.12215 0.00253 0.01309 3.13777 3.12579 -0.00572 0.00197 -3.12954 2.11861 -2.13057 -0.00620 -1.03292 1.00109 3.12545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000039 0.000942 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.748168e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.3739 1.3925 1.2264 1.2257 1.2285 1.2281 1.2107 1.4689 1.4679 1.5471 1.52 1.5369 1.0897 1.5349 1.096 1.0959 1.5328 1.096 1.0967 1.5304 1.096 1.0978 1.4009 1.3951 1.5315 1.0964 1.0979 1.0936 1.0932 1.093 1.5297 1.0969 1.0959 1.4067 1.3888 1.0808 1.3832 1.386 1.0799 1.0948 1.0953 1.0942 1.4561 1.3406 1.0831 1.4858 1.0872 1.096 1.0954 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 119.5229 124.0004 118.353 117.6347 123.4804 118.2681 118.2515 110.4812 111.0434 108.4572 111.2692 107.7611 107.6884 114.9058 107.7595 108.3067 109.1018 109.98 106.4334 113.7992 108.6523 109.9136 108.6373 109.4113 106.1325 113.3442 110.0244 108.885 108.7798 109.4007 106.1557 121.8519 120.2006 117.9241 113.2722 109.1197 109.495 109.1659 109.221 106.3314 111.7185 111.282 109.5216 108.2497 107.6993 108.2404 112.8524 109.2328 109.0716 109.6846 109.4634 106.3237 117.7486 122.106 120.1404 120.6143 119.9366 119.4396 121.6043 116.5658 121.8215 119.2142 118.4962 122.2895 117.1928 120.8606 121.936 110.8782 111.0227 111.6465 107.6248 107.7483 107.7461 121.3015 109.9682 128.7293 120.6695 117.1552 122.1679 124.8052 118.397 116.7954 109.9151 109.7857 112.3462 106.2594 109.1464 109.1996 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -120.3691 60.4374 0.1434 179.815 34.6479 -144.3175 -146.5582 34.4764 179.8345 -0.0686 -0.0911 180.0058 -67.5062 170.6526 55.89 168.5348 46.6936 -68.069 50.3955 -71.4457 173.7917 107.4438 -70.7612 -128.7273 53.0677 -10.884 170.911 56.5089 177.6342 -62.7288 -67.0001 54.1253 173.7622 175.1127 -63.7619 55.875 -72.8488 165.9857 50.2516 48.2618 -72.9037 171.3621 164.6513 43.4858 -72.2484 178.3958 56.3575 -59.5981 -60.4303 177.5314 61.5757 55.0216 -67.0167 177.0277 177.3554 -60.8183 55.1859 -59.9151 61.9112 177.9154 55.6374 177.4637 -66.5322 2.327 -178.463 -179.4288 -0.2188 177.6597 -1.2074 -0.6148 -179.4818 175.0963 -62.616 53.2064 53.2959 175.5836 -68.594 -62.5816 59.7062 175.5286 -59.8945 59.6934 179.9473 178.0717 -62.3405 57.9135 61.7743 -178.6378 -58.3839 1.5821 -179.507 -177.5925 1.3184 -179.4921 0.4072 -0.6194 179.2799 177.4602 -1.3768 -1.5027 179.6602 -179.4509 -0.6273 0.6491 179.4728 -178.8754 0.1573 0.7649 179.7976 179.0979 -0.3254 0.1146 -179.3087 121.3838 -122.077 -0.3583 -59.1845 57.3547 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0617981908 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:-.484,.5924,1.1117;.3561,3.1604,1.0301;1.4331,3.506,-.7832;5.3121,.6163,-1.1731;5.1086,-1.4468,-.6656;-1.1589,1.3364,-.8939;1.0741,2.8017,.1275;4.6851,-.318,-.7338;.5121,-2.0729,1.2739;.1224,-3.0465,.1519;-.8946,-2.5099,-.85;-2.2984,-2.3536,-.2754;1.299,-.9034,.724;-3.3024,-1.8,-1.2768;1.3045,-2.7917,2.3651;-4.7082,-1.673,-.7046;.7814,.3885,.6589;2.5938,-1.1104,.2633;1.5612,1.432,.1489;3.3352,-.0665,-.2552;2.8357,1.2186,-.3268;-5.6868,-1.0339,-1.6774;-1.4256,1.0886,.253;-2.7074,1.2362,.9267;-3.7674,1.7089,.2645;-5.114,1.8868,.8524;-.3978,-1.6954,1.7407;-.281,-3.9513,.6171;1.0288,-3.3612,-.3748;-.9403,-3.199,-1.698;-.5506,-1.5572,-1.2682;-2.2829,-1.7033,.6056;-2.6436,-3.3285,.0854;-2.9636,-.8192,-1.6279;-3.3287,-2.4432,-2.1631;2.1927,-3.2892,1.9724;1.622,-2.1045,3.1495;.6815,-3.5584,2.8263;-5.0725,-2.6633,-.415;-4.6715,-1.0846,.2174;3.0176,-2.1042,.3057;3.4217,2.036,-.7205;-5.3626,-.0315,-1.9657;-5.7762,-1.6213,-2.5933;-6.6848,-.9457,-1.2462;-2.7736,.9466,1.968;-3.6569,1.9898,-.7783;-5.4122,2.9358,.7924;-5.8546,1.3302,.2737;-5.1653,1.566,1.8909; 0.000000 2.703158 0.000000 3.969273 2.137149 0.000000 6.230212 5.990686 4.852755 0.000000 6.212407 6.832809 6.168747 2.134295 0.000000 2.243068 3.053506 3.381992 6.516892 6.861456 0.000000 2.877010 1.207846 1.205954 4.942493 5.912326 2.859411 0.000000 5.563681 5.826741 5.020101 1.207880 1.207517 6.075786 4.849114 0.000000 2.849987 5.241280 6.017018 6.021563 5.028030 4.372126 5.039008 4.952215 0.000000 3.811891 6.273088 6.747499 6.488842 5.299995 4.684636 5.925188 5.389629 1.535836 0.000000 3.693322 6.103346 6.450884 6.957041 6.099415 3.855606 5.748357 5.995948 2.584787 1.525192 0.000000 3.727539 6.257367 6.965435 8.218567 7.472438 3.911201 6.173533 7.288532 3.221489 2.553933 1.524805 0.000000 2.359365 4.182907 4.661808 4.691850 4.091383 3.698027 3.759485 3.732808 1.513057 2.510943 3.141694 4.005330 0.000000 4.401266 6.581157 7.129004 8.947531 8.440556 3.818170 6.503894 8.141961 4.596862 3.914584 2.546234 1.522288 5.097008 0.000000 4.027698 6.173273 7.042037 6.339899 5.046290 5.807890 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8.771068 5.878626 7.174767 5.909728 6.786575 5.308539 6.985597 8.144625 6.982685 8.105960 6.165375 6.031090 7.234097 9.725306 8.797861 4.292602 0.000000 5.751104 7.069006 7.620252 10.734668 10.713045 4.405870 7.217899 10.148322 7.034998 6.634723 5.255520 4.211838 7.260001 2.813105 8.438387 2.175426 6.662591 8.366840 7.322913 8.866495 8.413564 1.094839 4.540129 4.022197 3.065915 3.277757 6.412052 6.933228 7.419429 5.484875 5.113451 4.348725 4.751056 2.551102 3.189456 9.148654 8.915907 8.492248 3.076682 2.517100 8.991688 9.049723 0.000000 6.785983 8.444229 8.838753 11.352033 11.082706 5.543097 8.444040 10.679558 7.438842 6.692800 5.275009 4.263499 7.864256 2.813940 8.780133 2.177585 7.546295 8.873367 8.311896 9.498754 9.262191 1.095299 5.735715 5.391131 4.659471 4.849749 6.946403 6.818987 7.394555 5.183811 5.390013 4.761949 4.491824 3.072892 2.630473 9.382832 9.432528 8.713061 2.526928 3.075580 9.325488 9.957195 1.767634 0.000000 6.842950 8.443867 9.218902 12.143687 11.905758 5.904575 8.696394 11.450684 7.776933 7.301369 6.041605 4.733799 8.295276 3.505485 9.030095 2.184557 7.856248 9.472985 8.701841 10.149675 9.821874 1.094222 5.798367 5.022616 4.125972 3.786220 7.067758 7.341655 8.170118 6.214447 6.189024 4.874748 4.895461 3.754118 3.807313 9.790814 9.547850 8.871042 2.507607 2.506673 9.988230 10.545996 1.768157 1.768504 0.000000 2.450366 3.972421 5.685785 8.719225 8.677492 3.312694 4.673349 8.049375 4.481266 5.215809 4.794610 4.002975 4.635244 4.261067 5.509786 4.268690 3.823960 5.994038 4.732997 6.581876 6.078146 5.095771 2.175540 1.083125 2.125216 2.781927 3.505417 5.600688 6.169445 5.790269 4.569127 3.011577 4.688382 3.925187 5.344483 6.493352 5.448027 5.687869 5.004086 3.379244 6.757612 6.856791 4.769755 6.041638 5.482267 0.000000 3.968692 4.633451 5.426148 9.198647 9.513145 2.602158 4.974169 8.744981 6.137509 6.279674 5.155786 4.418114 5.964939 3.610666 7.545155 3.601055 4.975789 7.106170 5.404754 7.379340 6.641701 3.493198 2.617178 2.089358 1.087158 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9.530855 9.443046 2.577056 4.015199 2.763919 3.547839 2.536141 1.753111 0.000000 4.852366 5.863508 7.468531 11.036823 11.069048 4.910557 6.661980 10.419749 6.739938 7.183883 6.469255 5.275655 7.033144 4.948186 7.765222 4.184038 6.211175 8.393112 6.995312 8.956218 8.362089 4.450847 4.118142 2.667503 2.152076 1.091250 5.726124 7.395173 8.199333 7.277656 6.351004 4.500197 5.757872 4.717695 5.964418 8.771935 7.776087 7.745773 4.864974 3.188676 9.133123 9.049131 4.130002 5.539761 4.348727 2.492413 3.104039 1.782323 1.782371 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:-.3436,.6458,1.1355;.5354,3.2439,.9781;1.5969,3.5234,-.8882;5.4619,.5523,-1.2754;5.2355,-1.5244,-.7113;-1.0839,1.3753,-.8835;1.2406,2.8354,.0616;4.8142,-.3737,-.7935;.5905,-2.0368,1.2787;.1479,-2.9779,.1332;-.8502,-2.3642,-.8584;-2.2647,-2.201,-.291;1.4238,-.8891,.7321;-3.2416,-1.5526,-1.2747;1.3529,-2.8111,2.3655;-4.6692,-1.4489,-.73;.9225,.4167,.6537;2.7137,-1.1234,.2551;1.7137,1.4457,.1116;3.4646,-.0903,-.2906;2.984,1.2066,-.3809;-5.6103,-.6935,-1.6701;-1.3237,1.1425,.2802;-2.5787,1.3016,1.0012;-3.6763,1.747,.3734;-5.0056,1.9252,1.0129;-.3006,-1.6108,1.739;-.2997,-3.8694,.5871;1.0437,-3.3174,-.399;-.9007,-3.0046,-1.7464;-.4819,-1.3911,-1.2049;-2.2347,-1.5994,.6246;-2.6453,-3.1875,.004;-2.8803,-.5496,-1.5311;-3.2528,-2.1255,-2.2112;2.2179,-3.3392,1.9548;1.7037,-2.1429,3.1565;.6915,-3.556,2.8153;-5.0604,-2.4572,-.5474;-4.6453,-.9467,.2438;3.1296,-2.1203,.292;3.5759,2.0073,-.7987;-5.2557,.3285,-1.8388;-5.672,-1.1883,-2.6453;-6.6239,-.6318,-1.2626;-2.5842,1.0305,2.0498;-3.6043,1.9908,-.6836;-5.3276,2.9688,.9202;-5.7546,1.3251,.4849;-4.9996,1.6449,2.0675; 0.3033119 0.1315201 0.1056616 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= 727 727 727 727 727 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= 7.43D-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= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 -2.99220277e+00 -1.97535783e+00 1.85631470e+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 -0.002272234 -0.004211824 0.012341870 -0.016893060 0.010866746 0.021425355 0.008135238 0.018719572 -0.022294395 0.017632248 0.023054762 -0.011863110 0.012330735 -0.028776938 0.000979711 0.002498257 0.003465997 -0.016087412 0.005484308 -0.016817200 0.000399791 -0.018016679 0.003541897 0.006618627 -0.002318583 0.000766631 0.002355173 0.000835652 -0.004148001 -0.001614193 0.000538674 0.000468635 -0.003100000 -0.000494185 0.000566705 0.002530586 0.000623255 -0.001812536 0.001882645 0.000681264 0.000769907 -0.001749019 0.001857039 -0.002710671 0.003806850 -0.001127154 -0.000077357 0.002273505 0.005210806 -0.002908489 -0.001265053 0.000895835 -0.005795644 0.000839826 0.003037823 -0.004034657 -0.000123216 -0.004984868 0.001270482 0.001661227 0.003301825 0.004407467 -0.002298338 -0.002594847 0.001787353 -0.001671909 -0.012190912 0.000007738 0.006070217 0.000587048 -0.000459435 0.001432782 -0.002381395 0.001215666 -0.001414013 -0.002575029 -0.000262089 0.000927696 -0.000042424 0.001661416 -0.001402155 -0.000856071 -0.000791030 0.000899953 0.001487124 0.000365117 -0.000030580 -0.000382229 -0.001461150 -0.001346259 0.000201530 0.001766042 0.001198374 0.000662411 0.001182354 -0.000083205 -0.000587755 -0.001808849 0.000109793 0.000541807 0.001621396 0.000439778 -0.000144957 -0.001212582 -0.001287341 0.001219385 -0.000464677 -0.001147098 0.000640460 0.001835839 0.001243991 -0.001519740 -0.001469296 0.000681565 -0.000420296 -0.001915115 0.000278740 0.000338199 0.001190364 0.000818083 0.000760559 0.000830773 -0.000836431 -0.000087306 -0.000108255 0.000056644 0.000982630 0.001870223 0.000042667 0.000125845 -0.001621672 -0.001904628 -0.002166265 0.000249457 0.001043616 0.001423218 -0.000687669 0.000160617 0.001214666 -0.000413033 -0.001222807 -0.000569001 0.002690682 -0.000313801 -0.001117168 -0.001441359 -0.001585092 0.000494315 -0.000763694 0.002120373 0.028776938 0.006028375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.45407690275 -1261.45409425646 -0.000017353715 -1261.45409433042 -0.000000073960 -1261.45409444856 -0.000000118141 -1261.45409447555 -0.000000026989 -1261.45409448215 -0.000000006598 -1261.45409448249 -0.000000000341 -1261.45409448274 -0.000000000251 -1261.45409448268 0.000000000056 -1261.45409448249 0.000000000195 -1261.45409448 10 1.256387175395e+03 -7.922013542055e+03 2.914402307432e+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) PT326629.700S 2022-06-17T18:07:07.000 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 0.131929 0.024169 -0.035926 -0.064307 -0.071777 -0.209851 -0.160184 -0.129566 0.494968 -0.513088 -0.418117 -0.087875 1.165575 -0.164307 -0.699586 -0.179683 0.100852 -0.682244 0.330596 -0.445301 -0.166711 -0.762699 -0.603488 -0.107093 0.253127 -0.873495 0.166519 0.152910 0.165445 0.150996 0.145112 0.129221 0.139692 0.133826 0.139087 0.166938 0.158451 0.161052 0.137727 0.144665 0.204952 0.210349 0.153682 0.144450 0.149902 0.180499 0.191993 0.184262 0.192204 0.170148 -0.00000 -19.20049 -19.18815 -19.18757 -19.18323 -19.18300 -19.13693 -14.58275 -14.57808 -10.32988 -10.28823 -10.26614 -10.25843 -10.22783 -10.21817 -10.21761 -10.20516 -10.18557 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0.49898 0.50422 0.51070 0.51364 0.51993 0.52654 0.52858 0.53590 0.54004 0.55070 0.55663 0.56552 0.57059 0.57430 0.57954 0.58417 0.59337 0.59369 0.60832 0.61811 0.62220 0.62763 0.63364 0.63704 0.64483 0.64726 0.64903 0.65192 0.65606 0.66242 0.66574 0.67497 0.67654 0.68441 0.68984 0.69159 0.69419 0.69718 0.70020 0.70273 0.70382 0.71152 0.71266 0.72227 0.72328 0.72966 0.73222 0.73487 0.73622 0.74324 0.75177 0.75270 0.75893 0.75989 0.76430 0.77199 0.77562 0.78260 0.79106 0.79985 0.80250 0.80991 0.81182 0.81657 0.82387 0.82916 0.83100 0.83487 0.84772 0.84879 0.85581 0.86312 0.86858 0.87587 0.89000 0.89340 0.90265 0.91853 0.92495 0.92679 0.94185 0.94287 0.94902 0.95123 0.95723 0.97259 0.98107 0.98885 0.99467 0.99935 1.00405 1.01907 1.02309 1.02474 1.03156 1.03940 1.04973 1.05257 1.06165 1.06498 1.06802 1.06895 1.07842 1.08465 1.10324 1.11269 1.11368 1.13025 1.13283 1.14041 1.16440 1.16654 1.17390 1.18082 1.18327 1.18964 1.19825 1.20713 1.21539 1.22686 1.22891 1.23945 1.24824 1.25097 1.26132 1.26766 1.27532 1.28040 1.28581 1.29851 1.29973 1.31754 1.32044 1.32777 1.34593 1.35615 1.37366 1.38047 1.39258 1.40337 1.41253 1.42403 1.42467 1.43993 1.45310 1.47072 1.47794 1.48279 1.48459 1.49267 1.49535 1.51217 1.52266 1.52777 1.53237 1.54211 1.54510 1.55504 1.55794 1.56817 1.57298 1.58091 1.58216 1.58762 1.59224 1.60222 1.60240 1.60683 1.61751 1.62375 1.62682 1.63486 1.63892 1.64153 1.64892 1.65822 1.66310 1.66991 1.67279 1.67925 1.68240 1.68587 1.70058 1.70348 1.71476 1.71979 1.73204 1.73519 1.73990 1.74443 1.75331 1.76036 1.76241 1.77206 1.77680 1.78486 1.78626 1.79368 1.79597 1.80305 1.81040 1.81305 1.82235 1.83302 1.84266 1.86040 1.86239 1.86567 1.87686 1.87874 1.88342 1.88924 1.89987 1.90068 1.91542 1.92140 1.92909 1.95445 1.96318 1.96826 1.98314 1.99581 2.00105 2.00276 2.01592 2.02635 2.02781 2.04633 2.05417 2.05923 2.07313 2.08082 2.09123 2.10291 2.11557 2.12033 2.13422 2.14923 2.15326 2.17011 2.18167 2.18940 2.20553 2.20948 2.21704 2.23391 2.24539 2.25146 2.25578 2.26767 2.27227 2.27998 2.29454 2.30742 2.31565 2.32133 2.33303 2.34873 2.36162 2.36277 2.37360 2.39048 2.39537 2.40704 2.42946 2.44644 2.44834 2.45801 2.46511 2.47255 2.48002 2.48548 2.49356 2.49875 2.52195 2.53673 2.53938 2.55067 2.55524 2.55973 2.56246 2.57514 2.57986 2.59416 2.60087 2.60472 2.62718 2.63256 2.63991 2.64763 2.65475 2.65702 2.67292 2.67670 2.68214 2.68322 2.69162 2.69608 2.71062 2.71829 2.73179 2.74062 2.74558 2.74809 2.76111 2.76527 2.77033 2.77298 2.77975 2.79680 2.80524 2.81067 2.81968 2.82380 2.82709 2.83512 2.83972 2.84717 2.85105 2.85565 2.86069 2.86636 2.88010 2.88290 2.89464 2.90454 2.90895 2.91559 2.93130 2.94417 2.94995 2.96632 2.97018 2.97675 2.97837 2.98355 3.01468 3.03711 3.04461 3.04770 3.06063 3.06646 3.08111 3.08932 3.09753 3.10574 3.11718 3.13421 3.16219 3.19479 3.20397 3.21039 3.23151 3.25364 3.26308 3.27299 3.29526 3.31366 3.31796 3.34396 3.34493 3.35109 3.35353 3.38498 3.39693 3.43451 3.47282 3.47888 3.50867 3.53930 3.56133 3.57012 3.58766 3.62574 3.63840 3.67804 3.69730 3.72337 3.75973 3.77579 3.78835 3.79277 3.80172 3.80946 3.80966 3.82570 3.82773 3.83086 3.85002 3.85535 3.86539 3.88917 3.89150 3.90401 3.92866 3.95046 4.03551 4.09666 4.10772 4.13624 4.15978 4.19030 4.21348 4.24146 4.29790 4.35337 4.38302 4.40980 4.41786 4.50079 4.53061 4.69302 4.73615 4.83717 4.97461 4.99650 5.02533 5.07206 5.08264 5.09887 5.14779 5.15670 5.17323 5.21477 5.30491 5.42824 5.66967 5.73520 5.75860 5.96041 6.23087 6.24137 23.53322 23.76844 23.84733 23.88524 23.89512 23.90979 23.91520 23.92384 23.93462 23.95708 23.97409 23.98346 23.99346 23.99556 24.02421 24.07110 24.14909 24.22392 35.37427 35.40707 49.87020 49.87761 49.95793 49.98078 49.98256 50.03164 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 0.118686 0.021202 -0.038889 -0.066116 -0.073278 -0.202860 -0.165137 -0.139642 0.464882 -0.512885 -0.391227 -0.153472 1.098456 -0.124784 -0.685504 -0.204267 0.142218 -0.681253 0.299710 -0.427680 -0.128436 -0.751331 -0.580333 -0.143056 0.299650 -0.872142 0.167881 0.153556 0.164784 0.151051 0.144486 0.136652 0.139606 0.131559 0.138047 0.168172 0.159438 0.162027 0.138235 0.144381 0.206671 0.213212 0.155491 0.144922 0.151355 0.182254 0.193997 0.185557 0.193967 0.170188 -0.00000 -3.10958521e+00 -2.07601846e+00 1.90103318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9038 -5.2767 4.8319 10.6612 -168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191 -2.1045 -3.6671 5.7716 -6.3470 6.2948 1.0191 -308.8148 -62.3188 7.6662 -24.4381 81.2158 85.5353 -2.9390 -5.9232 10.6694 -6.4646 -10417.8829 -3787.0511 -1170.8026 -40.4246 238.9550 -82.5442 0.3453 -65.9567 6.4041 -2102.4121 -1800.5629 -809.3772 26.5985 18.4216 -15.9884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1261.4540945 5.814E-9 9.737E-6 -1.4532187,-2.9867435,4.4399621,-4.7347298,4.5326526,0.745677 C01 [X(C18H24N2O6)] -3.081588 -2.1732123 1.836917 -0.000040735 -0.000006453 -0.000011883 0.000001268 0.000004069 -0.000001126 0.000001449 -0.000001746 -0.000008846 0.000005851 -0.000007535 -0.000006256 0.000006678 -0.000007552 -0.000000149 -0.000001825 0.000001041 -0.000025475 0.000011775 -0.000013998 -0.000008606 -0.000009702 -0.000005806 -0.000003648 -0.000001355 0.000004323 0.000015704 -0.000001408 -0.000011220 -0.000008069 0.000009483 0.000007496 -0.000004961 -0.000004543 -0.000007724 0.000011475 -0.000013030 -0.000014862 0.000002154 0.000004084 0.000004552 -0.000001796 -0.000000246 -0.000001050 0.000001165 -0.000009691 0.000004433 0.000019837 0.000031605 0.000016162 -0.000023947 -0.000003911 -0.000004342 -0.000001058 -0.000021708 0.000006755 0.000004496 0.000007161 -0.000007846 -0.000003369 0.000012134 0.000004844 -0.000006035 -0.000001382 0.000010861 0.000011627 0.000045346 -0.000012910 0.000048804 -0.000015468 -0.000000288 -0.000012715 -0.000002368 0.000001995 -0.000004099 0.000002596 -0.000000886 -0.000012191 -0.000001693 0.000001699 0.000003323 -0.000005119 0.000000382 0.000005759 -0.000002956 -0.000000140 0.000003404 0.000000474 -0.000000961 0.000005219 -0.000003810 0.000000043 0.000001743 0.000001254 0.000002250 -0.000000221 -0.000003110 0.000003995 0.000004165 -0.000001636 0.000001813 0.000002167 -0.000001350 -0.000002167 0.000004573 -0.000002049 -0.000000804 0.000004294 -0.000000357 0.000002384 0.000002281 -0.000000553 0.000004833 0.000002551 -0.000001042 0.000004003 0.000002573 -0.000000964 0.000009472 -0.000001665 -0.000000169 0.000000416 0.000002548 0.000000789 -0.000007630 -0.000005440 0.000003828 0.000002154 0.000003321 -0.000001358 -0.000000315 0.000004382 0.000000194 0.000001840 0.000008639 0.000001896 0.000002585 -0.000000996 -0.000000413 0.000000455 -0.000006710 0.000003764 0.000002764 -0.000005041 0.000000360 0.000002793 -0.000008802 0.000001963 0.000005822 -0.000003101 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:-.4791,.5642,1.1484;.3338,3.1857,1.0261;1.4147,3.5093,-.8217;5.3615,.6436,-1.1767;5.1814,-1.4432,-.6336;-1.2086,1.292,-.8751;1.0628,2.8039,.1168;4.7314,-.3032,-.7123;.5229,-2.0943,1.2827;.1218,-3.0364,.1228;-.8773,-2.4402,-.8782;-2.3039,-2.3189,-.3306;1.3337,-.9205,.7583;-3.2828,-1.6876,-1.3231;1.2893,-2.858,2.3741;-4.7205,-1.6259,-.7989;.7995,.3725,.6836;2.6361,-1.1168,.2986;1.5714,1.4266,.1621;3.3675,-.0597,-.2271;2.8545,1.225,-.3135;-5.6672,-.887,-1.7464;-1.4593,1.0428,.2829;-2.7284,1.1626,.9865;-3.828,1.5848,.3463;-5.1707,1.7226,.9674;-.3857,-1.6958,1.7333;-.3088,-3.9433,.5624;1.0339,-3.3477,-.3988;-.8981,-3.0737,-1.7724;-.5297,-1.4547,-1.211;-2.303,-1.7249,.5905;-2.6627,-3.3177,-.0497;-2.9443,-.6733,-1.5656;-3.2653,-2.2522,-2.2646;2.1737,-3.3598,1.9718;1.6108,-2.188,3.1759;.6411,-3.6239,2.8077;-5.0878,-2.6457,-.6307;-4.7241,-1.132,.1794;3.0774,-2.1028,.3332;3.4313,2.0446,-.7157;-5.3371,.1453,-1.9011;-5.7016,-1.3746,-2.7266;-6.688,-.8555,-1.3535;-2.7421,.8822,2.0326;-3.747,1.8398,-.7074;-5.5186,2.7582,.8788;-5.8959,1.1079,.4232;-5.1728,1.4332,2.0196; Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization meptyldinocap CONF2 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:-.4791,.5642,1.1484;.3338,3.1857,1.0261;1.4147,3.5093,-.8217;5.3615,.6436,-1.1767;5.1814,-1.4432,-.6336;-1.2086,1.292,-.8751;1.0628,2.8039,.1168;4.7314,-.3032,-.7123;.5229,-2.0943,1.2827;.1218,-3.0364,.1228;-.8773,-2.4402,-.8782;-2.3039,-2.3189,-.3306;1.3337,-.9205,.7583;-3.2828,-1.6876,-1.3231;1.2893,-2.858,2.3741;-4.7205,-1.6259,-.7989;.7995,.3725,.6836;2.6361,-1.1168,.2986;1.5714,1.4266,.1621;3.3675,-.0597,-.2271;2.8545,1.225,-.3135;-5.6672,-.887,-1.7464;-1.4593,1.0428,.2829;-2.7284,1.1626,.9865;-3.828,1.5848,.3463;-5.1707,1.7226,.9674;-.3857,-1.6958,1.7333;-.3088,-3.9433,.5624;1.0339,-3.3477,-.3988;-.8981,-3.0737,-1.7724;-.5297,-1.4547,-1.211;-2.303,-1.7249,.5905;-2.6627,-3.3177,-.0497;-2.9443,-.6733,-1.5656;-3.2653,-2.2522,-2.2646;2.1737,-3.3598,1.9718;1.6108,-2.188,3.1759;.6411,-3.6239,2.8077;-5.0878,-2.6457,-.6307;-4.7241,-1.132,.1794;3.0774,-2.1028,.3332;3.4313,2.0446,-.7157;-5.3371,.1454,-1.9011;-5.7016,-1.3746,-2.7266;-6.688,-.8555,-1.3535;-2.7421,.8822,2.0326;-3.747,1.8398,-.7074;-5.5186,2.7582,.8788;-5.8959,1.1079,.4232;-5.1728,1.4332,2.0196; Optimization meptyldinocap CONF2 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/CONF2/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 1.3739 1.3925 1.2264 1.2257 1.2285 1.2281 1.2107 1.4689 1.4679 1.5471 1.52 1.5369 1.0897 1.5349 1.096 1.0959 1.5328 1.096 1.0967 1.5304 1.096 1.0978 1.4009 1.3951 1.5315 1.0964 1.0979 1.0936 1.0932 1.093 1.5297 1.0969 1.0959 1.4067 1.3888 1.0808 1.3832 1.386 1.0799 1.0948 1.0953 1.0942 1.4561 1.3406 1.0831 1.4858 1.0872 1.096 1.0954 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50 119.5229 124.0004 118.353 117.6347 123.4804 118.2681 118.2515 110.4812 111.0434 108.4572 111.2692 107.7611 107.6884 114.9058 107.7595 108.3067 109.1018 109.98 106.4334 113.7992 108.6523 109.9136 108.6373 109.4113 106.1325 113.3442 110.0244 108.885 108.7798 109.4007 106.1557 121.8519 120.2006 117.9241 113.2722 109.1197 109.495 109.1659 109.221 106.3314 111.7185 111.282 109.5216 108.2497 107.6993 108.2404 112.8524 109.2328 109.0716 109.6846 109.4634 106.3237 117.7486 122.106 120.1404 120.6143 119.9366 119.4396 121.6043 116.5658 121.8215 119.2142 118.4962 122.2895 117.1928 120.8606 121.936 110.8782 111.0227 111.6465 107.6248 107.7483 107.7461 121.3015 109.9682 128.7293 120.6695 117.1552 122.1679 124.8052 118.397 116.7954 109.9151 109.7857 112.3462 106.2594 109.1464 109.1996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -120.3691 60.4374 0.1434 179.815 34.6479 -144.3175 -146.5582 34.4764 179.8345 -0.0686 -0.0911 -179.9942 -67.5062 170.6526 55.89 168.5348 46.6936 -68.069 50.3955 -71.4457 173.7917 107.4438 -70.7612 -128.7273 53.0677 -10.884 170.911 56.5089 177.6342 -62.7288 -67.0001 54.1253 173.7622 175.1127 -63.7619 55.875 -72.8488 165.9857 50.2516 48.2618 -72.9037 171.3621 164.6513 43.4858 -72.2484 178.3958 56.3575 -59.5981 -60.4303 177.5314 61.5757 55.0216 -67.0167 177.0277 177.3554 -60.8183 55.1859 -59.9151 61.9112 177.9154 55.6374 177.4637 -66.5322 2.327 -178.463 -179.4288 -0.2188 177.6597 -1.2074 -0.6148 -179.4818 175.0963 -62.616 53.2064 53.2959 175.5836 -68.594 -62.5816 59.7062 175.5286 -59.8945 59.6934 179.9473 178.0717 -62.3405 57.9135 61.7743 -178.6378 -58.3839 1.5821 -179.507 -177.5925 1.3184 -179.4921 0.4072 -0.6194 179.2799 177.4602 -1.3768 -1.5027 179.6602 -179.4509 -0.6273 0.6491 179.4728 -178.8754 0.1573 0.7649 179.7976 179.0979 -0.3254 0.1146 -179.3087 121.3838 -122.077 -0.3583 -59.1845 57.3547 179.0734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00201 0.00259 0.00261 0.00303 0.00386 0.00416 0.00462 0.00484 0.00626 0.00772 0.01229 0.01445 0.01643 0.01758 0.01837 0.01913 0.01941 0.02106 0.02359 0.02538 0.02566 0.02733 0.03224 0.03500 0.03645 0.03708 0.03786 0.03848 0.03885 0.03930 0.03979 0.04092 0.04291 0.04334 0.04465 0.04483 0.04535 0.04613 0.04817 0.05259 0.05497 0.05638 0.06010 0.06652 0.06951 0.07198 0.07259 0.07377 0.07599 0.10025 0.10459 0.10913 0.10972 0.11057 0.11200 0.11434 0.11922 0.11969 0.12019 0.12267 0.12395 0.12499 0.12674 0.13596 0.13630 0.13699 0.14218 0.14587 0.14648 0.15158 0.15594 0.16782 0.17194 0.17440 0.17634 0.18079 0.18632 0.19043 0.19483 0.19851 0.21008 0.21452 0.22190 0.22706 0.22917 0.23597 0.23751 0.24424 0.25406 0.26205 0.26984 0.27456 0.27861 0.28675 0.29008 0.30047 0.31341 0.31828 0.31896 0.31938 0.32120 0.32154 0.32318 0.32351 0.32706 0.32729 0.32832 0.32895 0.32924 0.33061 0.33220 0.33283 0.33324 0.33489 0.33706 0.33913 0.34157 0.34306 0.34453 0.34658 0.34797 0.35284 0.36011 0.36518 0.36816 0.37835 0.38143 0.38758 0.40367 0.42134 0.46023 0.47599 0.47902 0.51453 0.52287 0.52861 0.53731 0.59710 0.73128 0.74928 0.76022 0.81545 1.85556 Angle between quadratic step and forces= 82.85 degrees. 1 2 3 0.00253653 0.00000221 0.00000000 0.00000092 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.59626 2.63136 2.31759 2.31630 2.32158 2.32085 2.28788 2.77575 2.77395 2.92367 2.87231 2.90427 2.05922 2.90056 2.07111 2.07089 2.89663 2.07118 2.07240 2.89203 2.07112 2.07455 2.64737 2.63636 2.89415 2.07198 2.07477 2.06660 2.06587 2.06554 2.89076 2.07275 2.07093 2.65834 2.62448 2.04239 2.61388 2.61924 2.04073 2.06895 2.06982 2.06778 2.75161 2.53339 2.04681 2.80780 2.05443 2.07120 2.06995 2.06216 2.08607 2.16421 2.06565 2.05311 2.15514 2.06417 2.06388 1.92826 1.93807 1.89294 1.94201 1.88079 1.87952 2.00548 1.88076 1.89031 1.90419 1.91951 1.85761 1.98617 1.89634 1.91835 1.89608 1.90959 1.85236 1.97823 1.92029 1.90040 1.89857 1.90940 1.85277 2.12672 2.09790 2.05816 1.97697 1.90450 1.91105 1.90530 1.90627 1.85583 1.94986 1.94224 1.91151 1.88931 1.87971 1.88915 1.96965 1.90647 1.90366 1.91436 1.91050 1.85570 2.05510 2.13115 2.09685 2.10512 2.09329 2.08461 2.12239 2.03446 2.12619 2.08068 2.06815 2.13435 2.04540 2.10942 2.12818 1.93519 1.93771 1.94860 1.87841 1.88056 1.88052 2.11711 1.91931 2.24675 2.10608 2.04474 2.13223 2.17826 2.06642 2.03846 1.91838 1.91612 1.96081 1.85458 1.90496 1.90589 -2.10084 1.05483 0.00250 3.13836 0.60472 -2.51881 -2.55792 0.60173 3.13870 -0.00120 -0.00159 -3.14149 -1.17821 2.97845 0.97546 2.94149 0.81496 -1.18803 0.87957 -1.24696 3.03324 1.87525 -1.23502 -2.24671 0.92621 -0.18996 2.98296 0.98627 3.10030 -1.09482 -1.16937 0.94466 3.03272 3.05629 -1.11286 0.97520 -1.27145 2.89700 0.87706 0.84233 -1.27241 2.99083 2.87371 0.75897 -1.26097 3.11359 0.98362 -1.04018 -1.05471 3.09851 1.07470 0.96031 -1.16966 3.08972 3.09544 -1.06148 0.96317 -1.04572 1.08055 3.10521 0.97106 3.09733 -1.16121 0.04061 -3.11477 -3.13162 -0.00382 3.10075 -0.02107 -0.01073 -3.13255 3.05601 -1.09286 0.92863 0.93019 3.06451 -1.19719 -1.09225 1.04207 3.06355 -1.04536 1.04185 3.14067 3.10794 -1.08805 1.01078 1.07817 -3.11782 -1.01899 0.02761 -3.13299 -3.09957 0.02301 -3.13273 0.00711 -0.01081 3.12902 3.09727 -0.02403 -0.02623 3.13566 -3.13201 -0.01095 0.01133 3.13239 -3.12197 0.00275 0.01335 3.13806 3.12585 -0.00568 0.00200 -3.12953 2.11855 -2.13065 -0.00625 -1.03296 1.00103 3.12542 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00022 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00006 -0.00001 0.00000 0.00000 -0.00027 0.00006 0.00011 0.00007 0.00009 -0.00004 -0.00014 0.00006 0.00003 0.00006 0.00002 -0.00002 0.00009 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00009 0.00008 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00012 -0.00007 -0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00004 -0.00009 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00013 -0.00012 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00003 0.00000 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00008 -0.00001 -0.00009 -0.00002 0.00001 -0.00000 0.00002 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00014 0.00002 -0.00001 0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00012 -0.00005 0.00006 0.00012 0.00001 -0.00003 0.00001 -0.00001 -0.00006 -0.00003 0.00003 0.00006 -0.00016 -0.00003 0.00006 0.00008 0.00005 0.00001 0.00013 -0.00008 0.00003 -0.00004 -0.00004 -0.00001 0.00007 -0.00003 -0.00005 -0.00008 0.00006 0.00000 -0.00005 0.00006 0.00002 0.00006 0.00002 -0.00006 0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00002 0.00005 0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00000 0.00002 0.00003 0.00001 0.00019 -0.00020 -0.00005 0.00003 0.00002 0.00002 -0.00000 -0.00002 -0.00006 0.00009 0.00000 -0.00003 -0.00002 0.00002 -0.00110 -0.00111 0.00095 0.00093 0.00042 0.00048 0.00040 0.00046 -0.00112 -0.00118 -0.00113 -0.00118 -0.00034 -0.00030 -0.00034 -0.00038 -0.00034 -0.00038 -0.00036 -0.00031 -0.00035 -0.00128 -0.00115 -0.00135 -0.00122 -0.00130 -0.00118 -0.00045 -0.00038 -0.00041 -0.00035 -0.00028 -0.00031 -0.00042 -0.00035 -0.00038 0.00054 0.00057 0.00054 0.00051 0.00054 0.00051 0.00059 0.00061 0.00058 0.00069 0.00071 0.00075 0.00061 0.00063 0.00067 0.00069 0.00071 0.00075 0.00110 0.00103 0.00108 0.00106 0.00098 0.00104 0.00101 0.00093 0.00099 -0.00010 -0.00010 -0.00023 -0.00022 -0.00013 -0.00010 -0.00001 0.00002 0.00050 0.00049 0.00055 0.00051 0.00050 0.00056 0.00048 0.00048 0.00054 0.00074 0.00073 0.00075 0.00073 0.00072 0.00073 0.00068 0.00067 0.00068 0.00037 0.00031 0.00037 0.00031 0.00012 0.00018 0.00009 0.00015 -0.00020 -0.00016 -0.00014 -0.00010 -0.00004 -0.00008 -0.00010 -0.00014 -0.00060 -0.00044 -0.00062 -0.00046 0.00025 0.00016 0.00008 -0.00001 -0.00047 -0.00049 -0.00040 -0.00038 -0.00040 -0.00031 0.00010 -0.00014 0.00002 -0.00001 0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 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-0.00036 -0.00031 -0.00035 -0.00128 -0.00115 -0.00135 -0.00122 -0.00130 -0.00118 -0.00045 -0.00038 -0.00041 -0.00035 -0.00028 -0.00031 -0.00042 -0.00035 -0.00038 0.00054 0.00057 0.00054 0.00051 0.00054 0.00051 0.00059 0.00061 0.00058 0.00069 0.00071 0.00075 0.00061 0.00063 0.00067 0.00069 0.00071 0.00075 0.00110 0.00103 0.00108 0.00106 0.00098 0.00104 0.00101 0.00093 0.00099 -0.00010 -0.00010 -0.00023 -0.00022 -0.00013 -0.00010 -0.00001 0.00002 0.00050 0.00049 0.00055 0.00051 0.00050 0.00056 0.00048 0.00048 0.00054 0.00074 0.00073 0.00075 0.00073 0.00072 0.00073 0.00068 0.00067 0.00068 0.00037 0.00031 0.00037 0.00031 0.00012 0.00018 0.00009 0.00015 -0.00020 -0.00016 -0.00014 -0.00010 -0.00004 -0.00008 -0.00010 -0.00014 -0.00060 -0.00044 -0.00062 -0.00046 0.00025 0.00016 0.00008 -0.00001 -0.00047 -0.00049 -0.00040 -0.00038 -0.00040 -0.00031 2.59636 2.63122 2.31761 2.31629 2.32159 2.32086 2.28794 2.77571 2.77394 2.92375 2.87230 2.90426 2.05922 2.90055 2.07112 2.07088 2.89665 2.07118 2.07240 2.89202 2.07110 2.07454 2.64739 2.63637 2.89418 2.07198 2.07477 2.06659 2.06587 2.06553 2.89075 2.07275 2.07090 2.65832 2.62449 2.04237 2.61391 2.61925 2.04073 2.06894 2.06981 2.06778 2.75164 2.53339 2.04681 2.80779 2.05444 2.07120 2.06992 2.06216 2.08602 2.16423 2.06561 2.05314 2.15512 2.06417 2.06390 1.92815 1.93802 1.89300 1.94213 1.88080 1.87949 2.00549 1.88075 1.89025 1.90415 1.91954 1.85768 1.98601 1.89631 1.91841 1.89615 1.90964 1.85237 1.97836 1.92021 1.90043 1.89853 1.90936 1.85276 2.12679 2.09787 2.05811 1.97689 1.90456 1.91105 1.90525 1.90632 1.85585 1.94992 1.94226 1.91146 1.88933 1.87967 1.88914 1.96963 1.90650 1.90363 1.91435 1.91048 1.85575 2.05507 2.13116 2.09687 2.10516 2.09330 2.08455 2.12241 2.03443 2.12619 2.08068 2.06816 2.13434 2.04539 2.10941 2.12820 1.93519 1.93771 1.94856 1.87840 1.88058 1.88056 2.11712 1.91950 2.24655 2.10603 2.04478 2.13225 2.17828 2.06641 2.03845 1.91832 1.91621 1.96081 1.85455 1.90494 1.90591 -2.10194 1.05373 0.00345 3.13930 0.60514 -2.51834 -2.55752 0.60219 3.13758 -0.00238 -0.00272 3.14051 -1.17855 2.97815 0.97512 2.94111 0.81462 -1.18840 0.87921 -1.24728 3.03288 1.87396 -1.23617 -2.24806 0.92499 -0.19127 2.98178 0.98581 3.09992 -1.09524 -1.16973 0.94439 3.03241 3.05587 -1.11320 0.97482 -1.27091 2.89756 0.87759 0.84284 -1.27187 2.99134 2.87429 0.75958 -1.26039 3.11429 0.98434 -1.03944 -1.05410 3.09914 1.07537 0.96100 -1.16895 3.09046 3.09654 -1.06045 0.96426 -1.04466 1.08154 3.10625 0.97206 3.09826 -1.16022 0.04051 -3.11487 -3.13185 -0.00404 3.10061 -0.02117 -0.01074 -3.13253 3.05650 -1.09236 0.92918 0.93070 3.06501 -1.19663 -1.09177 1.04255 3.06409 -1.04461 1.04258 3.14142 3.10867 -1.08732 1.01151 1.07884 -3.11715 -1.01831 0.02799 -3.13268 -3.09920 0.02332 -3.13261 0.00729 -0.01072 3.12917 3.09707 -0.02419 -0.02637 3.13556 -3.13205 -0.01103 0.01122 3.13225 -3.12257 0.00231 0.01272 3.13760 3.12610 -0.00552 0.00208 -3.12954 2.11807 -2.13113 -0.00665 -1.03335 1.00063 3.12511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000039 0.011179 0.002536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.705028e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2489.8121303578 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 -0.0629854017 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.747352 0.000000 4.017664 2.165120 0.000000 6.286855 6.049188 4.890339 0.000000 6.264711 6.905193 6.225058 2.163855 0.000000 2.270778 3.095085 3.435298 6.608949 6.955060 0.000000 2.908190 1.226413 1.225733 4.981847 5.963577 2.903255 0.000000 5.600283 5.876534 5.054484 1.228525 1.228140 6.152645 4.878524 0.000000 2.844171 5.289582 6.051795 6.079224 5.079212 4.372744 5.063837 4.989911 0.000000 3.791702 6.290873 6.738684 6.533381 5.358143 4.636912 5.915553 5.423571 1.547139 0.000000 3.645817 6.061648 6.375969 6.965764 6.145103 3.746850 5.679254 6.004292 2.598021 1.534910 0.000000 3.718818 6.252880 6.930899 8.261368 7.542419 3.812454 6.146324 7.328233 3.262421 2.569891 1.532828 0.000000 2.375376 4.234621 4.703822 4.734313 4.125032 3.745176 3.788846 3.753367 1.519962 2.519835 3.142677 4.046375 0.000000 4.363474 6.507485 7.023248 8.954361 8.495818 3.657997 6.413325 8.155798 4.630211 3.937244 2.559447 1.530396 5.121827 0.000000 4.042381 6.265496 7.125459 6.438381 5.118324 5.832632 6.099463 5.282127 1.536876 2.542285 3.930243 4.529548 2.523299 5.995320 0.000000 5.155410 7.213037 8.000766 10.341212 9.905003 4.566555 7.342203 9.544373 5.660831 5.127112 3.929286 2.557293 6.290930 1.531517 6.906767 0.000000 1.373881 2.872006 3.533307 4.934158 4.922717 2.703271 2.510406 4.226650 2.553491 3.520518 3.627963 4.231209 1.400928 4.993626 3.678835 6.054913 0.000000 3.640398 4.933740 4.914054 3.564118 2.730202 4.686382 4.228481 2.464470 2.527834 3.168184 3.934552 5.122943 1.395103 6.163604 3.025548 7.455466 2.395714 0.000000 2.433276 2.317902 2.308719 4.095177 4.679919 2.970223 1.468865 3.707080 3.840783 4.692629 4.693631 5.411925 2.433224 5.955426 4.830172 7.058965 1.406731 2.760657 0.000000 4.132498 4.615915 4.111528 2.317796 2.317278 4.815414 3.691866 1.467912 3.809374 4.417898 4.910159 6.105703 2.418373 6.933886 4.349309 8.258121 2.758782 1.388816 2.363604 0.000000 3.699542 3.463088 2.747575 2.714435 3.554824 4.102295 2.426544 2.453015 4.359160 5.081084 5.261088 6.258469 2.839860 6.867991 5.132720 8.108278 2.438051 2.430337 1.383206 1.386042 0.000000 6.115772 7.764372 8.386684 11.148998 10.919740 5.038478 7.898543 10.466174 6.996405 6.451895 5.109689 3.920082 7.435543 2.550549 8.322038 1.529726 7.022091 8.554559 7.835312 9.198882 8.895689 0.000000 1.392456 2.891255 3.945078 6.986584 7.149751 1.210693 3.080521 6.412948 3.843107 4.377793 3.717221 3.520055 3.446859 3.655066 5.209979 4.350632 2.389956 4.629939 3.057211 4.977280 4.358591 5.054605 0.000000 2.333225 3.670330 5.093344 8.390203 8.484163 2.406625 4.221748 7.789929 4.611502 5.147971 4.459123 3.746485 4.570779 3.710148 5.850889 3.864180 3.627998 5.869209 4.386054 6.334622 5.732614 4.506231 1.456091 0.000000 3.591736 4.510602 5.705634 9.362293 9.555068 2.904911 5.045663 8.828834 5.774301 6.083306 5.138694 4.245023 5.752329 3.713803 7.073714 3.523710 4.795578 7.006165 5.404842 7.403307 6.724636 3.724461 2.430815 1.340610 0.000000 4.835952 5.695909 7.054166 10.802279 10.943179 4.390701 6.383507 10.245827 6.861857 7.167486 6.258469 5.122298 7.024034 4.521062 8.043178 3.812505 6.127577 8.334087 6.796468 8.803709 8.142023 3.797548 3.834815 2.505760 1.485826 0.000000 2.336290 4.984629 6.071479 6.853580 6.054715 4.050639 4.995790 5.839934 1.089690 2.156054 2.759704 2.885687 2.123253 4.211290 2.137079 5.020655 2.604685 3.394926 4.006018 4.539515 4.818697 6.376235 3.279612 3.770458 4.953315 5.930280 0.000000 4.548596 7.172888 7.773528 7.497758 6.150064 5.503138 6.899549 6.346494 2.151568 1.095987 2.158276 2.723296 3.445819 4.181928 2.648397 5.165904 4.457454 4.090394 5.703586 5.405675 6.122519 6.586669 5.124710 5.666115 6.556786 7.476975 2.535397 0.000000 4.470542 6.723513 6.880565 5.938290 4.569870 5.175194 6.173172 4.799774 2.158625 1.095867 2.169416 3.493395 2.705591 4.716440 2.827438 6.019808 3.881515 2.833767 4.837051 4.035619 4.922535 7.264723 5.094784 6.034668 6.965844 8.128494 3.047995 1.755469 0.000000 4.684088 6.966278 7.041940 7.304492 6.396513 4.467788 6.477634 6.363161 3.508778 2.152508 1.096021 2.150490 4.002688 2.794704 4.693027 4.201771 4.559578 4.539699 5.485697 5.446801 5.889739 5.246631 4.635135 5.376611 5.897017 6.983323 3.801433 2.560198 2.386264 0.000000 3.105714 5.223398 5.345469 6.253845 5.740258 2.849277 4.736530 5.408657 2.781269 2.169169 1.096667 2.160925 2.763323 2.765236 4.258094 4.214506 2.948749 3.523588 3.821245 4.254735 4.409009 5.196435 3.055057 4.063732 4.747912 6.031601 2.957694 3.063804 2.586096 1.752684 0.000000 2.979636 5.590779 6.573694 8.214497 7.589130 3.528108 5.662426 7.293911 2.932773 2.796174 2.168241 1.095991 3.728417 2.150177 4.167721 2.790032 3.746147 4.985029 5.012647 5.966314 6.009961 4.181009 2.909792 2.945479 3.652343 4.500173 2.232242 2.983093 3.840222 3.062039 2.542267 0.000000 4.612205 7.240845 7.989311 9.019406 8.086085 4.903540 7.167984 8.012365 3.663276 2.804024 2.155004 1.097804 4.729756 2.159499 4.658787 2.767283 5.112904 5.748290 6.362399 6.856368 7.151582 4.220668 4.535684 4.599023 5.054590 5.720954 3.315740 2.511366 3.713204 2.478112 3.060872 1.753836 0.000000 3.869675 5.688078 6.086740 8.418548 8.215165 2.711397 5.565757 7.731820 4.706699 4.223299 2.804766 2.154887 4.874709 1.096446 6.182046 2.156463 4.490945 5.900272 5.271198 6.481306 6.228739 2.737266 2.926951 3.151212 3.087864 4.136819 4.298191 4.708226 4.933573 3.161009 2.562553 2.483112 3.061061 0.000000 5.229095 7.304283 7.561711 9.164671 8.640699 4.326894 7.068739 8.375851 5.192104 4.217497 2.767601 2.160794 5.662333 1.097923 6.529070 2.158266 5.665982 6.533443 6.543356 7.276882 7.304077 2.810944 4.539627 4.745370 4.674986 5.465843 4.958270 4.426352 4.812949 2.553620 3.037995 3.058627 2.530616 1.756313 0.000000 4.807585 6.864620 7.454154 6.008480 4.416741 6.417505 6.531886 4.805009 2.191308 2.780949 4.275229 5.141339 2.851067 6.589928 1.093596 7.629785 4.180635 2.836284 5.152403 4.141395 5.167854 9.023318 5.952617 6.741974 7.944330 8.987824 3.062148 2.913736 2.630450 4.851461 4.590025 4.962082 5.242079 6.776792 6.982610 0.000000 4.006592 5.926963 6.962679 6.405526 5.274156 6.039043 5.880207 5.329937 2.185573 3.501158 4.763453 5.257108 2.743766 6.666277 1.093209 7.496670 3.664119 3.236963 4.706368 4.381380 5.037045 8.882057 5.313441 5.903303 7.198716 8.133849 2.511874 3.687300 3.802156 5.618203 4.936053 4.713475 5.472048 6.747222 7.306101 1.771959 0.000000 4.642004 7.045517 8.040787 7.507947 6.100223 6.414864 6.981037 6.336197 2.163195 2.797006 4.158460 4.497152 3.462424 6.017473 1.093036 6.763554 4.528579 4.069594 5.776875 5.417329 6.176859 8.247709 5.706497 6.130364 7.291240 8.108601 2.434416 2.458732 3.242263 4.862954 4.714455 4.146062 4.378718 6.378610 6.547436 1.765644 1.771401 0.000000 5.891404 8.132841 8.955621 10.968385 10.339380 5.532903 8.251411 10.095030 5.953505 5.278322 4.222736 2.819064 6.792721 2.157624 7.052718 1.096855 6.745141 7.928441 7.845778 8.851153 8.840977 2.161832 5.254108 4.762875 4.520873 4.652185 5.347890 5.093731 6.166205 4.363544 4.746723 3.177079 2.582670 3.059255 2.479096 7.746786 7.718187 6.752701 0.000000 4.672896 6.703797 7.760706 10.330072 9.943674 4.398396 6.998740 9.533472 5.447326 5.206990 4.198480 2.743416 6.089027 2.154840 6.629948 1.095889 5.746957 7.361191 6.795516 8.172458 7.951919 2.158288 3.924198 3.146303 2.865593 2.994880 4.642577 5.248313 6.196624 4.713587 4.430585 2.526260 3.013124 2.534347 3.058719 7.466963 7.086930 6.473199 1.754924 0.000000 4.519523 5.997994 5.966081 3.878043 2.407581 5.599553 5.308554 2.658335 2.725356 3.106678 4.149897 5.426389 2.149261 6.585510 2.816654 7.894114 3.382114 1.080785 3.841094 2.138321 3.397395 9.070381 5.520753 6.693114 7.828399 9.114186 3.757620 3.860911 2.502306 4.602247 3.976943 5.399859 5.879777 6.473814 6.855732 2.254295 3.199919 3.791161 8.239833 7.863182 0.000000 4.577956 3.732395 2.494637 2.429198 3.903194 4.703300 2.622870 2.683785 5.439050 6.121476 6.221280 7.216727 3.919755 7.705726 6.178302 8.940485 3.417682 3.414046 2.147532 2.161214 1.079910 9.614584 5.091024 6.451178 7.350998 8.771068 5.878626 7.174767 5.909728 6.786575 5.308539 6.985597 8.144625 6.982685 8.105960 6.165375 6.031090 7.234097 9.725306 8.797861 4.292602 0.000000 5.751104 7.069006 7.620252 10.734668 10.713045 4.405870 7.217899 10.148322 7.034998 6.634723 5.255520 4.211838 7.260001 2.813105 8.438387 2.175426 6.662591 8.366840 7.322913 8.866495 8.413564 1.094839 4.540129 4.022197 3.065915 3.277757 6.412052 6.933228 7.419429 5.484875 5.113451 4.348725 4.751056 2.551102 3.189456 9.148654 8.915907 8.492248 3.076682 2.517100 8.991688 9.049723 0.000000 6.785983 8.444229 8.838753 11.352033 11.082706 5.543097 8.444040 10.679558 7.438842 6.692800 5.275009 4.263499 7.864256 2.813940 8.780133 2.177585 7.546295 8.873367 8.311896 9.498754 9.262191 1.095299 5.735715 5.391131 4.659471 4.849749 6.946403 6.818987 7.394555 5.183811 5.390013 4.761949 4.491824 3.072892 2.630473 9.382832 9.432528 8.713061 2.526928 3.075580 9.325488 9.957195 1.767634 0.000000 6.842950 8.443867 9.218902 12.143687 11.905758 5.904575 8.696394 11.450684 7.776933 7.301369 6.041605 4.733799 8.295276 3.505485 9.030095 2.184557 7.856248 9.472985 8.701841 10.149675 9.821874 1.094222 5.798367 5.022616 4.125972 3.786220 7.067758 7.341655 8.170118 6.214447 6.189024 4.874748 4.895461 3.754118 3.807313 9.790814 9.547850 8.871042 2.507607 2.506673 9.988230 10.545996 1.768157 1.768504 0.000000 2.450366 3.972421 5.685785 8.719225 8.677492 3.312694 4.673349 8.049375 4.481266 5.215809 4.794610 4.002975 4.635244 4.261067 5.509786 4.268690 3.823960 5.994038 4.732997 6.581876 6.078146 5.095771 2.175540 1.083125 2.125216 2.781927 3.505417 5.600688 6.169445 5.790269 4.569127 3.011577 4.688382 3.925187 5.344483 6.493352 5.448027 5.687869 5.004086 3.379244 6.757612 6.856791 4.769755 6.041638 5.482267 0.000000 3.968692 4.633451 5.426148 9.198647 9.513145 2.602158 4.974169 8.744981 6.137509 6.279674 5.155786 4.418114 5.964939 3.610666 7.545155 3.601055 4.975789 7.106170 5.404754 7.379340 6.641701 3.493198 2.617178 2.089358 1.087158 2.201361 5.454862 6.846750 7.061321 5.778667 4.632312 4.059201 5.311120 2.774213 4.404681 8.322796 7.746561 7.839865 4.682255 3.251602 7.949808 7.181195 2.612386 4.269674 4.041260 3.071572 0.000000 5.502990 5.869753 7.178159 11.272622 11.594360 4.878630 6.625450 10.815028 7.759413 8.121759 7.186873 6.129785 7.778198 5.441663 8.951233 4.761516 6.756314 9.047184 7.249399 9.387539 8.595353 4.494580 4.446990 3.215954 2.125652 1.096032 6.849386 8.494234 9.047060 7.898657 6.855999 5.524626 6.777492 4.937275 6.329447 9.889190 8.976048 9.077091 5.627263 4.031632 9.890308 9.118750 3.819372 5.487450 4.405627 3.543925 2.549136 0.000000 5.492115 6.594620 7.794959 11.379978 11.416305 4.867203 7.168893 10.780495 7.224457 7.312893 6.282390 5.021366 7.516194 4.206232 8.435691 3.216966 6.740688 8.818181 7.478599 9.359322 8.782111 2.956225 4.439322 3.217610 2.123525 1.095369 6.319696 7.533234 8.279513 6.876388 6.167148 4.578386 5.501172 3.979919 5.043260 9.352921 8.648137 8.414729 3.981604 2.539638 9.530855 9.443046 2.577056 4.015199 2.763919 3.547839 2.536141 1.753111 0.000000 4.852366 5.863508 7.468531 11.036823 11.069048 4.910557 6.661980 10.419749 6.739938 7.183883 6.469255 5.275655 7.033144 4.948186 7.765222 4.184038 6.211175 8.393112 6.995312 8.956218 8.362089 4.450847 4.118142 2.667503 2.152076 1.091250 5.726124 7.395173 8.199333 7.277656 6.351004 4.500197 5.757872 4.717695 5.964418 8.771935 7.776087 7.745773 4.864974 3.188676 9.133123 9.049131 4.130002 5.539761 4.348727 2.492413 3.104039 1.782323 1.782371 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:-.3436,.6458,1.1355;.5354,3.2439,.9781;1.5969,3.5234,-.8882;5.4619,.5523,-1.2754;5.2355,-1.5244,-.7113;-1.0839,1.3753,-.8835;1.2406,2.8354,.0616;4.8142,-.3737,-.7935;.5905,-2.0368,1.2787;.1479,-2.9779,.1332;-.8502,-2.3642,-.8584;-2.2647,-2.201,-.291;1.4238,-.8891,.7321;-3.2416,-1.5526,-1.2747;1.3529,-2.8111,2.3655;-4.6692,-1.4489,-.73;.9225,.4167,.6537;2.7137,-1.1234,.2551;1.7137,1.4457,.1116;3.4646,-.0903,-.2906;2.984,1.2066,-.3809;-5.6103,-.6935,-1.6701;-1.3237,1.1425,.2802;-2.5787,1.3016,1.0012;-3.6763,1.747,.3734;-5.0056,1.9252,1.0129;-.3006,-1.6108,1.739;-.2997,-3.8694,.5871;1.0437,-3.3174,-.399;-.9007,-3.0046,-1.7464;-.4819,-1.3911,-1.2049;-2.2347,-1.5994,.6246;-2.6453,-3.1875,.004;-2.8803,-.5496,-1.5311;-3.2528,-2.1255,-2.2112;2.2179,-3.3392,1.9548;1.7037,-2.1429,3.1565;.6915,-3.556,2.8153;-5.0604,-2.4572,-.5474;-4.6453,-.9467,.2438;3.1296,-2.1203,.292;3.5759,2.0073,-.7987;-5.2557,.3285,-1.8388;-5.672,-1.1883,-2.6453;-6.6239,-.6318,-1.2626;-2.5842,1.0305,2.0498;-3.6043,1.9908,-.6836;-5.3276,2.9688,.9202;-5.7546,1.3251,.4849;-4.9996,1.6449,2.0675; 0.3033119 0.1315201 0.1056616 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= 7.43D-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= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45409448253 -1261.45409448 1 1.256387174393e+03 -7.922013536331e+03 2.914402302711e+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= 3.50D+02 8.19D+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= 9.23D+01 2.95D+00. 150 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 5.87D-01 7.55D-02. 150 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.43D-03 4.72D-03. 150 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.14D-05 2.11D-04. 125 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.06D-08 1.90D-05. 51 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 3.68D-11 6.24D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 6.24D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 929 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.153 -42.198 391.951 -46.587 -28.113 311.025 447.044 -35.407 412.758 -57.417 -35.113 337.545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT190761.300S 2022-06-17T20:23:06.000 -19.20049 -19.18815 -19.18757 -19.18322 -19.18300 -19.13693 -14.58275 -14.57808 -10.32988 -10.28823 -10.26614 -10.25843 -10.22783 -10.21817 -10.21761 -10.20516 -10.18557 -10.18319 -10.16754 -10.16139 -10.15635 -10.15429 -10.15291 -10.15126 -10.14997 -10.14760 -1.26529 -1.25947 -1.14067 -1.08997 -1.08429 -1.05612 -0.92507 -0.85535 -0.84448 -0.82175 -0.80015 -0.78072 -0.75415 -0.74853 -0.73629 -0.71215 -0.69722 -0.66016 -0.65419 -0.63518 -0.61161 -0.59959 -0.58671 -0.57651 -0.57005 -0.56549 -0.56212 -0.55917 -0.55474 -0.54871 -0.54153 -0.53381 -0.52005 -0.51359 -0.48305 -0.47731 -0.46439 -0.45415 -0.44702 -0.43854 -0.43581 -0.43451 -0.42186 -0.41657 -0.41297 -0.41052 -0.40089 -0.39505 -0.38911 -0.37559 -0.37073 -0.36909 -0.36544 -0.36089 -0.35130 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1.79597 1.80305 1.81040 1.81305 1.82235 1.83302 1.84266 1.86040 1.86239 1.86567 1.87686 1.87874 1.88342 1.88924 1.89987 1.90068 1.91542 1.92140 1.92909 1.95445 1.96318 1.96826 1.98314 1.99581 2.00105 2.00276 2.01592 2.02635 2.02781 2.04633 2.05417 2.05923 2.07313 2.08082 2.09123 2.10291 2.11557 2.12033 2.13422 2.14923 2.15326 2.17011 2.18167 2.18940 2.20553 2.20948 2.21704 2.23391 2.24539 2.25146 2.25578 2.26767 2.27227 2.27998 2.29454 2.30742 2.31565 2.32133 2.33303 2.34873 2.36162 2.36277 2.37360 2.39048 2.39537 2.40704 2.42946 2.44644 2.44834 2.45801 2.46511 2.47255 2.48002 2.48548 2.49356 2.49875 2.52195 2.53673 2.53938 2.55067 2.55524 2.55973 2.56246 2.57514 2.57986 2.59416 2.60087 2.60472 2.62718 2.63256 2.63991 2.64763 2.65475 2.65702 2.67292 2.67670 2.68214 2.68322 2.69162 2.69608 2.71062 2.71829 2.73179 2.74062 2.74558 2.74809 2.76111 2.76527 2.77033 2.77298 2.77975 2.79680 2.80524 2.81067 2.81968 2.82380 2.82709 2.83512 2.83972 2.84717 2.85105 2.85565 2.86069 2.86636 2.88010 2.88290 2.89464 2.90454 2.90895 2.91559 2.93130 2.94417 2.94995 2.96632 2.97018 2.97675 2.97837 2.98355 3.01468 3.03711 3.04461 3.04770 3.06063 3.06646 3.08111 3.08932 3.09753 3.10574 3.11718 3.13421 3.16219 3.19479 3.20397 3.21039 3.23151 3.25365 3.26308 3.27299 3.29526 3.31366 3.31796 3.34396 3.34493 3.35109 3.35353 3.38498 3.39693 3.43451 3.47282 3.47888 3.50867 3.53930 3.56133 3.57012 3.58766 3.62574 3.63840 3.67804 3.69730 3.72337 3.75973 3.77579 3.78835 3.79277 3.80172 3.80946 3.80966 3.82570 3.82773 3.83086 3.85002 3.85535 3.86539 3.88917 3.89150 3.90401 3.92866 3.95046 4.03551 4.09666 4.10772 4.13624 4.15978 4.19030 4.21348 4.24146 4.29790 4.35337 4.38302 4.40980 4.41786 4.50079 4.53061 4.69302 4.73615 4.83717 4.97461 4.99650 5.02533 5.07206 5.08264 5.09887 5.14779 5.15670 5.17323 5.21477 5.30491 5.42824 5.66967 5.73520 5.75860 5.96041 6.23087 6.24137 23.53322 23.76844 23.84733 23.88524 23.89512 23.90979 23.91520 23.92384 23.93462 23.95708 23.97409 23.98346 23.99346 23.99556 24.02421 24.07110 24.14909 24.22392 35.37427 35.40707 49.87020 49.87761 49.95793 49.98078 49.98256 50.03164 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 0.118686 0.021202 -0.038889 -0.066116 -0.073277 -0.202861 -0.165138 -0.139642 0.464882 -0.512885 -0.391227 -0.153472 1.098456 -0.124784 -0.685504 -0.204267 0.142218 -0.681253 0.299710 -0.427680 -0.128435 -0.751331 -0.580333 -0.143055 0.299649 -0.872142 0.167881 0.153555 0.164784 0.151051 0.144486 0.136652 0.139606 0.131559 0.138047 0.168172 0.159438 0.162027 0.138235 0.144381 0.206671 0.213212 0.155491 0.144922 0.151355 0.182254 0.193997 0.185557 0.193967 0.170188 -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 0.118686 0.021202 -0.038889 -0.066116 -0.073277 -0.202861 -0.165138 -0.139642 0.632762 -0.194545 -0.095690 0.122786 1.098456 0.144822 -0.195867 0.078349 0.142218 -0.474583 0.299710 -0.427680 0.084777 -0.299563 -0.580333 0.039199 0.493646 -0.322430 0.00000 -3.10958433e+00 -2.07601984e+00 1.90103318e+00 4.60153320e+02 -4.21983545e+01 3.91950632e+02 -4.65870526e+01 -2.81127281e+01 3.11025126e+02 -10.3896 -3.1300 -0.0005 0.0006 0.0007 7.4501 25.5619 29.1692 36.3440 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 25.2056 29.0871 36.2965 42.3381 59.4142 65.0892 83.9408 90.2109 95.3293 110.7861 121.5376 131.0561 140.9007 142.5347 159.1989 167.8503 168.8117 177.7406 191.1745 204.8186 216.6726 221.4107 240.8622 263.6474 270.4448 282.1499 300.0971 329.5650 348.1746 352.4605 367.1667 375.0751 406.3086 440.4157 440.5993 469.1815 514.6411 528.9747 540.8707 565.9638 586.8164 657.5024 692.8070 713.9260 727.9014 740.6089 749.8329 760.5495 766.6681 786.1247 810.4129 833.0814 835.2038 847.3040 866.7405 888.2974 903.7743 921.9642 925.4342 937.4638 947.1588 949.0995 968.1414 981.0371 983.1548 999.9840 1022.7310 1063.3594 1065.9849 1070.8868 1075.5712 1082.0066 1104.9889 1109.6812 1121.9806 1138.1903 1154.0244 1162.8936 1202.2321 1217.8429 1236.4288 1247.9583 1274.1466 1285.6843 1297.9346 1322.9262 1326.2468 1329.0590 1330.2612 1338.0730 1339.9199 1344.1390 1364.0346 1369.8434 1385.1173 1389.4521 1393.5076 1395.5205 1400.8883 1407.2236 1410.2574 1442.4188 1451.1368 1458.8925 1472.1241 1474.3452 1476.3591 1478.8332 1481.7833 1483.1134 1484.4363 1488.2764 1495.1216 1502.5796 1510.2602 1529.6179 1626.7151 1636.6641 1675.9669 1731.4739 2997.1671 2998.2084 3006.4941 3007.0716 3011.9192 3013.0573 3019.8005 3026.2687 3026.9453 3031.8144 3043.2247 3048.0521 3054.3677 3067.6001 3072.2239 3076.3260 3085.7438 3095.8707 3105.3510 3112.2394 3157.5739 3195.6029 3227.7795 3240.1303 11.4806 6.0548 5.6554 5.0759 7.9561 4.2474 3.7492 3.8546 3.7249 2.3910 3.6014 3.1286 4.1688 2.1411 3.5884 5.9127 2.5792 1.9999 4.3766 1.6021 2.5776 2.6311 1.2626 1.2042 2.5923 5.5349 5.4835 3.9033 3.9024 10.7979 3.9524 3.7712 4.2511 5.5589 3.0837 6.3767 4.5876 4.3988 3.5132 4.1719 4.3908 4.5507 2.7582 9.4640 4.7935 1.1338 5.6189 1.4020 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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 CONF2 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 2489.8121303578 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 -0.0629854017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.747352 0.000000 4.017664 2.165120 0.000000 6.286855 6.049188 4.890339 0.000000 6.264711 6.905193 6.225058 2.163855 0.000000 2.270778 3.095085 3.435298 6.608949 6.955060 0.000000 2.908190 1.226413 1.225733 4.981847 5.963577 2.903255 0.000000 5.600283 5.876534 5.054484 1.228525 1.228140 6.152645 4.878524 0.000000 2.844171 5.289582 6.051795 6.079224 5.079212 4.372744 5.063837 4.989911 0.000000 3.791702 6.290873 6.738684 6.533381 5.358143 4.636912 5.915553 5.423571 1.547139 0.000000 3.645817 6.061648 6.375969 6.965764 6.145103 3.746850 5.679254 6.004292 2.598021 1.534910 0.000000 3.718818 6.252880 6.930899 8.261368 7.542419 3.812454 6.146324 7.328233 3.262421 2.569891 1.532828 0.000000 2.375376 4.234621 4.703822 4.734313 4.125032 3.745176 3.788846 3.753367 1.519962 2.519835 3.142677 4.046375 0.000000 4.363474 6.507485 7.023248 8.954361 8.495818 3.657997 6.413325 8.155798 4.630211 3.937244 2.559447 1.530396 5.121827 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4.102295 2.426544 2.453015 4.359160 5.081084 5.261088 6.258469 2.839860 6.867991 5.132720 8.108278 2.438051 2.430337 1.383206 1.386042 0.000000 6.115772 7.764372 8.386684 11.148998 10.919740 5.038478 7.898543 10.466174 6.996405 6.451895 5.109689 3.920082 7.435543 2.550549 8.322038 1.529726 7.022091 8.554559 7.835312 9.198882 8.895689 0.000000 1.392456 2.891255 3.945078 6.986584 7.149751 1.210693 3.080521 6.412948 3.843107 4.377793 3.717221 3.520055 3.446859 3.655066 5.209979 4.350632 2.389956 4.629939 3.057211 4.977280 4.358591 5.054605 0.000000 2.333225 3.670330 5.093344 8.390203 8.484163 2.406625 4.221748 7.789929 4.611502 5.147971 4.459123 3.746485 4.570779 3.710148 5.850889 3.864180 3.627998 5.869209 4.386054 6.334622 5.732614 4.506231 1.456091 0.000000 3.591736 4.510602 5.705634 9.362293 9.555068 2.904911 5.045663 8.828834 5.774301 6.083306 5.138694 4.245023 5.752329 3.713803 7.073714 3.523710 4.795578 7.006165 5.404842 7.403307 6.724636 3.724461 2.430815 1.340610 0.000000 4.835952 5.695909 7.054166 10.802279 10.943179 4.390701 6.383507 10.245827 6.861857 7.167486 6.258469 5.122298 7.024034 4.521062 8.043178 3.812505 6.127577 8.334087 6.796468 8.803709 8.142023 3.797548 3.834815 2.505760 1.485826 0.000000 2.336290 4.984629 6.071479 6.853580 6.054715 4.050639 4.995790 5.839934 1.089690 2.156054 2.759704 2.885687 2.123253 4.211290 2.137079 5.020655 2.604685 3.394926 4.006018 4.539515 4.818697 6.376235 3.279612 3.770458 4.953315 5.930280 0.000000 4.548596 7.172888 7.773528 7.497758 6.150064 5.503138 6.899549 6.346494 2.151568 1.095987 2.158276 2.723296 3.445819 4.181928 2.648397 5.165904 4.457454 4.090394 5.703586 5.405675 6.122519 6.586669 5.124710 5.666115 6.556786 7.476975 2.535397 0.000000 4.470542 6.723513 6.880565 5.938290 4.569870 5.175194 6.173172 4.799774 2.158625 1.095867 2.169416 3.493395 2.705591 4.716440 2.827438 6.019808 3.881515 2.833767 4.837051 4.035619 4.922535 7.264723 5.094784 6.034668 6.965844 8.128494 3.047995 1.755469 0.000000 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5.501172 3.979919 5.043260 9.352921 8.648137 8.414729 3.981604 2.539638 9.530855 9.443046 2.577056 4.015199 2.763919 3.547839 2.536141 1.753111 0.000000 4.852366 5.863508 7.468531 11.036823 11.069048 4.910557 6.661980 10.419749 6.739938 7.183883 6.469255 5.275655 7.033144 4.948186 7.765222 4.184038 6.211175 8.393112 6.995312 8.956218 8.362089 4.450847 4.118142 2.667503 2.152076 1.091250 5.726124 7.395173 8.199333 7.277656 6.351004 4.500197 5.757872 4.717695 5.964418 8.771935 7.776087 7.745773 4.864974 3.188676 9.133123 9.049131 4.130002 5.539761 4.348727 2.492413 3.104039 1.782323 1.782371 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:-.3436,.6458,1.1355;.5354,3.2439,.9781;1.5969,3.5234,-.8882;5.4619,.5523,-1.2754;5.2355,-1.5244,-.7113;-1.0839,1.3753,-.8835;1.2406,2.8354,.0616;4.8142,-.3737,-.7935;.5905,-2.0368,1.2787;.1479,-2.9779,.1332;-.8502,-2.3642,-.8584;-2.2647,-2.201,-.291;1.4238,-.8891,.7321;-3.2416,-1.5526,-1.2747;1.3529,-2.8111,2.3655;-4.6692,-1.4489,-.73;.9225,.4167,.6537;2.7137,-1.1234,.2551;1.7137,1.4457,.1116;3.4646,-.0903,-.2906;2.984,1.2066,-.3809;-5.6103,-.6935,-1.6701;-1.3237,1.1425,.2802;-2.5787,1.3016,1.0012;-3.6763,1.747,.3734;-5.0056,1.9252,1.0129;-.3006,-1.6108,1.739;-.2997,-3.8694,.5871;1.0437,-3.3174,-.399;-.9007,-3.0046,-1.7464;-.4819,-1.3911,-1.2049;-2.2347,-1.5994,.6246;-2.6453,-3.1875,.004;-2.8803,-.5496,-1.5311;-3.2528,-2.1255,-2.2112;2.2179,-3.3392,1.9548;1.7037,-2.1429,3.1565;.6915,-3.556,2.8153;-5.0604,-2.4572,-.5474;-4.6453,-.9467,.2438;3.1296,-2.1203,.292;3.5759,2.0073,-.7987;-5.2557,.3285,-1.8388;-5.672,-1.1883,-2.6453;-6.6239,-.6318,-1.2626;-2.5842,1.0305,2.0498;-3.6043,1.9908,-.6836;-5.3276,2.9688,.9202;-5.7546,1.3251,.4849;-4.9996,1.6449,2.0675; 0.3033119 0.1315201 0.1056616 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= 7.43D-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= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45409448282 -1261.45409448276 0.000000000056 -1261.45409448 2 1.256387174749e+03 -7.922013535108e+03 2.914402301132e+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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2.02635 2.02781 2.04633 2.05417 2.05923 2.07313 2.08082 2.09123 2.10291 2.11557 2.12033 2.13422 2.14923 2.15326 2.17011 2.18167 2.18940 2.20553 2.20948 2.21704 2.23391 2.24539 2.25146 2.25578 2.26767 2.27227 2.27998 2.29454 2.30742 2.31565 2.32133 2.33303 2.34873 2.36162 2.36277 2.37360 2.39048 2.39537 2.40704 2.42946 2.44644 2.44834 2.45801 2.46511 2.47255 2.48002 2.48548 2.49356 2.49875 2.52195 2.53673 2.53938 2.55067 2.55524 2.55973 2.56246 2.57514 2.57986 2.59416 2.60087 2.60472 2.62718 2.63256 2.63991 2.64763 2.65475 2.65702 2.67292 2.67670 2.68214 2.68322 2.69162 2.69608 2.71062 2.71829 2.73179 2.74062 2.74558 2.74809 2.76111 2.76527 2.77033 2.77298 2.77975 2.79680 2.80524 2.81067 2.81968 2.82380 2.82709 2.83512 2.83972 2.84717 2.85105 2.85565 2.86069 2.86636 2.88010 2.88290 2.89464 2.90454 2.90895 2.91559 2.93130 2.94417 2.94995 2.96632 2.97018 2.97675 2.97837 2.98355 3.01468 3.03711 3.04461 3.04770 3.06063 3.06646 3.08111 3.08932 3.09753 3.10574 3.11718 3.13421 3.16219 3.19479 3.20397 3.21039 3.23151 3.25365 3.26308 3.27299 3.29526 3.31366 3.31796 3.34396 3.34493 3.35109 3.35353 3.38498 3.39693 3.43451 3.47282 3.47888 3.50867 3.53930 3.56133 3.57012 3.58766 3.62574 3.63840 3.67804 3.69730 3.72337 3.75973 3.77579 3.78835 3.79277 3.80172 3.80946 3.80966 3.82570 3.82773 3.83086 3.85002 3.85535 3.86539 3.88917 3.89150 3.90401 3.92866 3.95046 4.03551 4.09666 4.10772 4.13624 4.15978 4.19030 4.21348 4.24146 4.29790 4.35337 4.38302 4.40980 4.41786 4.50079 4.53061 4.69302 4.73615 4.83717 4.97461 4.99650 5.02533 5.07206 5.08264 5.09887 5.14779 5.15670 5.17323 5.21477 5.30491 5.42824 5.66967 5.73520 5.75860 5.96041 6.23087 6.24137 23.53322 23.76844 23.84733 23.88524 23.89512 23.90979 23.91520 23.92384 23.93462 23.95708 23.97409 23.98346 23.99346 23.99556 24.02421 24.07110 24.14909 24.22392 35.37427 35.40707 49.87020 49.87761 49.95793 49.98078 49.98256 50.03164 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 0.118686 0.021202 -0.038889 -0.066116 -0.073278 -0.202860 -0.165137 -0.139642 0.464882 -0.512885 -0.391227 -0.153472 1.098456 -0.124784 -0.685504 -0.204267 0.142218 -0.681253 0.299710 -0.427680 -0.128436 -0.751331 -0.580333 -0.143056 0.299650 -0.872142 0.167881 0.153556 0.164784 0.151051 0.144486 0.136652 0.139606 0.131559 0.138047 0.168172 0.159438 0.162027 0.138235 0.144381 0.206671 0.213212 0.155491 0.144922 0.151355 0.182254 0.193997 0.185557 0.193967 0.170188 -0.00000 -7.9038 -5.2767 4.8319 10.6612 -168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191 -2.1045 -3.6671 5.7716 -6.3470 6.2948 1.0191 -308.8148 -62.3188 7.6662 -24.4381 81.2158 85.5353 -2.9390 -5.9232 10.6694 -6.4646 -10417.8831 -3787.0511 -1170.8026 -40.4247 238.9551 -82.5442 0.3453 -65.9567 6.4041 -2102.4121 -1800.5629 -809.3772 26.5986 18.4216 -15.9884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-06-17T00:00:00.000 0 Wavefunction meptyldinocapCONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4540945 RMSD=6.199e-09 Dipole=-3.0815877,-2.1732128,1.8369169 Quadrupole=-1.4532194,-2.9867426,4.439962,-4.7347339,4.5326539,0.745676 PG=C01 [X(C18H24N2O6)] 0 -0.4790672704 0.564182754 1.1484009149 0 0.3337598981 3.1856912996 1.0261301205 0 1.414711496 3.5093220145 -0.8217206535 0 5.3615043537 0.6436191121 -1.1766696892 0 5.1814266951 -1.4432355411 -0.6336435987 0 -1.2086415856 1.2920160092 -0.8750647348 0 1.0627814698 2.8038566247 0.1168338221 0 4.7313675063 -0.3032390407 -0.7122771616 0 0.5228547001 -2.0942815598 1.2826653346 0 0.1218445917 -3.0363808108 0.1228034564 0 -0.8773363397 -2.4401568154 -0.8782482637 0 -2.3038541468 -2.3189224683 -0.3306058855 0 1.3336894834 -0.9204536053 0.758298974 0 -3.2828425803 -1.6875611701 -1.3231159889 0 1.2892692276 -2.8580087141 2.3741403471 0 -4.720513698 -1.6259241961 -0.7988571895 0 0.7995109153 0.3724782611 0.6836035453 0 2.6361466138 -1.1168004614 0.2985547105 0 1.5713642665 1.4265913423 0.1620866612 0 3.3675314519 -0.0596551936 -0.2271149659 0 2.8544891533 1.2250356778 -0.3135447369 0 -5.6672203142 -0.8870071487 -1.7463851205 0 -1.4592521456 1.0427827793 0.2828882107 0 -2.7284209954 1.1626238451 0.9864862337 0 -3.828022174 1.5847910608 0.3462616045 0 -5.1707276643 1.7226296297 0.9674058974 0 -0.38574096 -1.6957792843 1.7333037639 0 -0.3087882599 -3.9432931881 0.5624077791 0 1.033933481 -3.3476717578 -0.398843357 0 -0.898068132 -3.0737047425 -1.7723679026 0 -0.5297071071 -1.4547193752 -1.2110331199 0 -2.3030287545 -1.7249463324 0.5904739044 0 -2.6626967572 -3.3176686814 -0.0496934473 0 -2.9443084595 -0.6732636411 -1.5655805501 0 -3.2653112033 -2.2521941828 -2.2645602801 0 2.1737474929 -3.3597778151 1.97179876 0 1.6107928721 -2.1880007669 3.1758993192 0 0.6410808281 -3.6239377558 2.8076524383 0 -5.0877942268 -2.64568099 -0.6306573253 0 -4.7240638064 -1.1319880987 0.179399927 0 3.0774463118 -2.1027788474 0.3331631753 0 3.4313139322 2.0446432358 -0.7156914809 0 -5.3370965722 0.1453497202 -1.9010784825 0 -5.7016474629 -1.3745826362 -2.7265714183 0 -6.6880023487 -0.8554647417 -1.3535357589 0 -2.742115765 0.8821807601 2.0325857415 0 -3.746954894 1.8398256034 -0.7074452646 0 -5.5185516269 2.7582207137 0.8787742392 0 -5.8958768101 1.1079135969 0.4232395788 0 -5.1728274722 1.4331744786 2.0195643279 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:-.4791,.5642,1.1484;.3338,3.1857,1.0261;1.4147,3.5093,-.8217;5.3615,.6436,-1.1767;5.1814,-1.4432,-.6336;-1.2086,1.292,-.8751;1.0628,2.8039,.1168;4.7314,-.3032,-.7123;.5229,-2.0943,1.2827;.1218,-3.0364,.1228;-.8773,-2.4402,-.8782;-2.3039,-2.3189,-.3306;1.3337,-.9205,.7583;-3.2828,-1.6876,-1.3231;1.2893,-2.858,2.3741;-4.7205,-1.6259,-.7989;.7995,.3725,.6836;2.6361,-1.1168,.2986;1.5714,1.4266,.1621;3.3675,-.0597,-.2271;2.8545,1.225,-.3135;-5.6672,-.887,-1.7464;-1.4593,1.0428,.2829;-2.7284,1.1626,.9865;-3.828,1.5848,.3463;-5.1707,1.7226,.9674;-.3857,-1.6958,1.7333;-.3088,-3.9433,.5624;1.0339,-3.3477,-.3988;-.8981,-3.0737,-1.7724;-.5297,-1.4547,-1.211;-2.303,-1.7249,.5905;-2.6627,-3.3177,-.0497;-2.9443,-.6733,-1.5656;-3.2653,-2.2522,-2.2646;2.1737,-3.3598,1.9718;1.6108,-2.188,3.1759;.6411,-3.6239,2.8077;-5.0878,-2.6457,-.6307;-4.7241,-1.132,.1794;3.0774,-2.1028,.3332;3.4313,2.0446,-.7157;-5.3371,.1454,-1.9011;-5.7016,-1.3746,-2.7266;-6.688,-.8555,-1.3535;-2.7421,.8822,2.0326;-3.747,1.8398,-.7074;-5.5186,2.7582,.8788;-5.8959,1.1079,.4232;-5.1728,1.4332,2.0196; 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 CONF2 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 2489.8121303578 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 -0.0629854017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.747352 0.000000 4.017664 2.165120 0.000000 6.286855 6.049188 4.890339 0.000000 6.264711 6.905193 6.225058 2.163855 0.000000 2.270778 3.095085 3.435298 6.608949 6.955060 0.000000 2.908190 1.226413 1.225733 4.981847 5.963577 2.903255 0.000000 5.600283 5.876534 5.054484 1.228525 1.228140 6.152645 4.878524 0.000000 2.844171 5.289582 6.051795 6.079224 5.079212 4.372744 5.063837 4.989911 0.000000 3.791702 6.290873 6.738684 6.533381 5.358143 4.636912 5.915553 5.423571 1.547139 0.000000 3.645817 6.061648 6.375969 6.965764 6.145103 3.746850 5.679254 6.004292 2.598021 1.534910 0.000000 3.718818 6.252880 6.930899 8.261368 7.542419 3.812454 6.146324 7.328233 3.262421 2.569891 1.532828 0.000000 2.375376 4.234621 4.703822 4.734313 4.125032 3.745176 3.788846 3.753367 1.519962 2.519835 3.142677 4.046375 0.000000 4.363474 6.507485 7.023248 8.954361 8.495818 3.657997 6.413325 8.155798 4.630211 3.937244 2.559447 1.530396 5.121827 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6.362399 6.856368 7.151582 4.220668 4.535684 4.599023 5.054590 5.720954 3.315740 2.511366 3.713204 2.478112 3.060872 1.753836 0.000000 3.869675 5.688078 6.086740 8.418548 8.215165 2.711397 5.565757 7.731820 4.706699 4.223299 2.804766 2.154887 4.874709 1.096446 6.182046 2.156463 4.490945 5.900272 5.271198 6.481306 6.228739 2.737266 2.926951 3.151212 3.087864 4.136819 4.298191 4.708226 4.933573 3.161009 2.562553 2.483112 3.061061 0.000000 5.229095 7.304283 7.561711 9.164671 8.640699 4.326894 7.068739 8.375851 5.192104 4.217497 2.767601 2.160794 5.662333 1.097923 6.529070 2.158266 5.665982 6.533443 6.543356 7.276882 7.304077 2.810944 4.539627 4.745370 4.674986 5.465843 4.958270 4.426352 4.812949 2.553620 3.037995 3.058627 2.530616 1.756313 0.000000 4.807585 6.864620 7.454154 6.008480 4.416741 6.417505 6.531886 4.805009 2.191308 2.780949 4.275229 5.141339 2.851067 6.589928 1.093596 7.629785 4.180635 2.836284 5.152403 4.141395 5.167854 9.023318 5.952617 6.741974 7.944330 8.987824 3.062148 2.913736 2.630450 4.851461 4.590025 4.962082 5.242079 6.776792 6.982610 0.000000 4.006592 5.926963 6.962679 6.405526 5.274156 6.039043 5.880207 5.329937 2.185573 3.501158 4.763453 5.257108 2.743766 6.666277 1.093209 7.496670 3.664119 3.236963 4.706368 4.381380 5.037045 8.882057 5.313441 5.903303 7.198716 8.133849 2.511874 3.687300 3.802156 5.618203 4.936053 4.713475 5.472048 6.747222 7.306101 1.771959 0.000000 4.642004 7.045517 8.040787 7.507947 6.100223 6.414864 6.981037 6.336197 2.163195 2.797006 4.158460 4.497152 3.462424 6.017473 1.093036 6.763554 4.528579 4.069594 5.776875 5.417329 6.176859 8.247709 5.706497 6.130364 7.291240 8.108601 2.434416 2.458732 3.242263 4.862954 4.714455 4.146062 4.378718 6.378610 6.547436 1.765644 1.771401 0.000000 5.891404 8.132841 8.955621 10.968385 10.339380 5.532903 8.251411 10.095030 5.953505 5.278322 4.222736 2.819064 6.792721 2.157624 7.052718 1.096855 6.745141 7.928441 7.845778 8.851153 8.840977 2.161832 5.254108 4.762875 4.520873 4.652185 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5.501172 3.979919 5.043260 9.352921 8.648137 8.414729 3.981604 2.539638 9.530855 9.443046 2.577056 4.015199 2.763919 3.547839 2.536141 1.753111 0.000000 4.852366 5.863508 7.468531 11.036823 11.069048 4.910557 6.661980 10.419749 6.739938 7.183883 6.469255 5.275655 7.033144 4.948186 7.765222 4.184038 6.211175 8.393112 6.995312 8.956218 8.362089 4.450847 4.118142 2.667503 2.152076 1.091250 5.726124 7.395173 8.199333 7.277656 6.351004 4.500197 5.757872 4.717695 5.964418 8.771935 7.776087 7.745773 4.864974 3.188676 9.133123 9.049131 4.130002 5.539761 4.348727 2.492413 3.104039 1.782323 1.782371 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:-.3436,.6458,1.1355;.5354,3.2439,.9781;1.5969,3.5234,-.8882;5.4619,.5523,-1.2754;5.2355,-1.5244,-.7113;-1.0839,1.3753,-.8835;1.2406,2.8354,.0616;4.8142,-.3737,-.7935;.5905,-2.0368,1.2787;.1479,-2.9779,.1332;-.8502,-2.3642,-.8584;-2.2647,-2.201,-.291;1.4238,-.8891,.7321;-3.2416,-1.5526,-1.2747;1.3529,-2.8111,2.3655;-4.6692,-1.4489,-.73;.9225,.4167,.6537;2.7137,-1.1234,.2551;1.7137,1.4457,.1116;3.4646,-.0903,-.2906;2.984,1.2066,-.3809;-5.6103,-.6935,-1.6701;-1.3237,1.1425,.2802;-2.5787,1.3016,1.0012;-3.6763,1.747,.3734;-5.0056,1.9252,1.0129;-.3006,-1.6108,1.739;-.2997,-3.8694,.5871;1.0437,-3.3174,-.399;-.9007,-3.0046,-1.7464;-.4819,-1.3911,-1.2049;-2.2347,-1.5994,.6246;-2.6453,-3.1875,.004;-2.8803,-.5496,-1.5311;-3.2528,-2.1255,-2.2112;2.2179,-3.3392,1.9548;1.7037,-2.1429,3.1565;.6915,-3.556,2.8153;-5.0604,-2.4572,-.5474;-4.6453,-.9467,.2438;3.1296,-2.1203,.292;3.5759,2.0073,-.7987;-5.2557,.3285,-1.8388;-5.672,-1.1883,-2.6453;-6.6239,-.6318,-1.2626;-2.5842,1.0305,2.0498;-3.6043,1.9908,-.6836;-5.3276,2.9688,.9202;-5.7546,1.3251,.4849;-4.9996,1.6449,2.0675; 0.3033119 0.1315201 0.1056616 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= 7.43D-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= 727 727 727 727 727 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45409448282 -1261.45409448274 0.000000000085 -1261.45409448 2 1.256387174749e+03 -7.922013535108e+03 2.914402301132e+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 3.5432 349.92 0.0921 0.000 95 99 -0.10193 96 98 -0.19151 97 98 0.60034 97 99 0.26134 -1261.32388381 2 Singlet-A 3.7121 334.00 0.0188 0.000 87 98 0.15595 87 99 0.18533 95 98 0.17139 95 99 0.26090 96 99 -0.28133 97 98 -0.24359 97 99 0.39186 3 Singlet-A 3.7732 328.60 0.0167 0.000 96 98 0.54988 96 99 0.16446 97 99 0.37215 4 Singlet-A 3.8263 324.03 0.0372 0.000 87 98 -0.11990 87 99 -0.13661 89 98 0.36290 89 99 -0.29594 95 98 -0.16860 95 99 -0.26045 96 98 -0.16111 97 98 -0.13945 97 99 0.23179 5 Singlet-A 3.8374 323.09 0.0282 0.000 87 99 0.12283 89 98 0.38925 89 99 -0.29650 95 98 0.19551 95 99 0.21379 96 98 0.16699 96 99 0.15300 97 98 0.13520 97 99 -0.20586 6 Singlet-A 4.0193 308.48 0.0142 0.000 95 98 0.17362 96 98 -0.25648 96 99 0.58059 97 98 -0.14633 97 99 0.19798 7 Singlet-A 4.1569 298.26 0.1260 0.000 87 98 -0.18668 87 99 -0.19020 92 98 0.11038 95 98 0.52866 95 99 -0.15633 96 99 -0.13070 8 Singlet-A 4.2378 292.57 0.2132 0.000 87 98 -0.16181 87 99 -0.18968 90 98 0.14413 90 99 0.11517 92 98 0.20389 92 99 0.14225 93 98 -0.10930 94 98 -0.13206 95 98 -0.17758 95 99 0.44116 96 98 -0.12364 9 Singlet-A 4.3576 284.52 0.0000 0.000 85 98 -0.12943 94 98 0.65067 10 Singlet-A 4.4284 279.97 0.0181 0.000 87 98 0.17366 87 99 0.18076 91 98 0.12499 92 98 0.53255 92 99 0.23586 95 99 -0.17222 PT66783.100S 2022-06-17T21:12:33.000 -19.20049 -19.18815 -19.18757 -19.18322 -19.18300 -19.13693 -14.58275 -14.57808 -10.32988 -10.28823 -10.26614 -10.25843 -10.22783 -10.21817 -10.21761 -10.20516 -10.18557 -10.18319 -10.16754 -10.16139 -10.15635 -10.15429 -10.15291 -10.15126 -10.14997 -10.14760 -1.26529 -1.25947 -1.14067 -1.08997 -1.08429 -1.05612 -0.92507 -0.85535 -0.84448 -0.82175 -0.80015 -0.78072 -0.75415 -0.74853 -0.73629 -0.71215 -0.69722 -0.66016 -0.65419 -0.63518 -0.61161 -0.59959 -0.58671 -0.57651 -0.57005 -0.56549 -0.56212 -0.55917 -0.55474 -0.54871 -0.54153 -0.53381 -0.52005 -0.51359 -0.48305 -0.47731 -0.46439 -0.45415 -0.44702 -0.43854 -0.43581 -0.43451 -0.42186 -0.41657 -0.41297 -0.41052 -0.40089 -0.39505 -0.38911 -0.37559 -0.37073 -0.36909 -0.36544 -0.36089 -0.35130 -0.34768 -0.34501 -0.34368 -0.34052 -0.33830 -0.33187 -0.32946 -0.32510 -0.32108 -0.31735 -0.31201 -0.31084 -0.30149 -0.29536 -0.28354 -0.27701 -0.12265 -0.11681 -0.06611 -0.03865 -0.01775 0.00814 0.01349 0.01582 0.01970 0.02744 0.02946 0.03296 0.03524 0.03903 0.04809 0.05010 0.05205 0.05321 0.05906 0.06727 0.07158 0.07191 0.07520 0.07646 0.07744 0.08321 0.08601 0.08975 0.09239 0.09533 0.10003 0.10262 0.10517 0.10723 0.10877 0.11453 0.11578 0.11685 0.11834 0.12141 0.12712 0.12924 0.13300 0.13726 0.13945 0.14121 0.14474 0.14660 0.15197 0.15383 0.15875 0.16049 0.16333 0.16532 0.16929 0.17461 0.17668 0.17937 0.18119 0.18349 0.18510 0.18655 0.18969 0.19305 0.19461 0.19679 0.19916 0.20108 0.20337 0.20486 0.20528 0.21141 0.21281 0.21452 0.21656 0.21932 0.22106 0.22370 0.22595 0.23044 0.23089 0.23356 0.23474 0.23812 0.23945 0.24254 0.24332 0.24651 0.24838 0.25150 0.25302 0.25751 0.26035 0.26202 0.26327 0.26599 0.26812 0.26945 0.27173 0.27606 0.27848 0.28200 0.28292 0.28681 0.28856 0.29307 0.29420 0.29802 0.29877 0.30242 0.30541 0.31307 0.31486 0.31672 0.32192 0.32443 0.32577 0.32870 0.33209 0.33315 0.33596 0.33833 0.34387 0.34710 0.34979 0.35648 0.35762 0.35953 0.36463 0.36686 0.37328 0.37607 0.37780 0.38353 0.38986 0.39264 0.39747 0.39925 0.40384 0.40682 0.40862 0.41516 0.42112 0.42692 0.43106 0.43234 0.43375 0.44183 0.44621 0.44916 0.45706 0.46095 0.47042 0.47300 0.48039 0.48234 0.48499 0.49270 0.49898 0.50422 0.51070 0.51364 0.51993 0.52654 0.52858 0.53590 0.54004 0.55070 0.55663 0.56552 0.57059 0.57430 0.57954 0.58417 0.59337 0.59369 0.60832 0.61811 0.62220 0.62763 0.63364 0.63704 0.64483 0.64726 0.64903 0.65192 0.65606 0.66242 0.66574 0.67497 0.67654 0.68441 0.68984 0.69159 0.69419 0.69718 0.70020 0.70273 0.70382 0.71152 0.71266 0.72227 0.72328 0.72966 0.73222 0.73487 0.73622 0.74324 0.75177 0.75270 0.75893 0.75989 0.76430 0.77199 0.77562 0.78260 0.79106 0.79985 0.80250 0.80991 0.81182 0.81657 0.82387 0.82916 0.83100 0.83487 0.84772 0.84879 0.85581 0.86312 0.86858 0.87587 0.89000 0.89340 0.90265 0.91853 0.92495 0.92679 0.94185 0.94287 0.94902 0.95123 0.95723 0.97259 0.98107 0.98885 0.99467 0.99935 1.00405 1.01907 1.02309 1.02474 1.03156 1.03940 1.04973 1.05257 1.06165 1.06498 1.06802 1.06895 1.07842 1.08465 1.10324 1.11269 1.11368 1.13025 1.13283 1.14041 1.16440 1.16654 1.17390 1.18082 1.18327 1.18964 1.19825 1.20713 1.21539 1.22686 1.22891 1.23945 1.24824 1.25097 1.26132 1.26766 1.27532 1.28040 1.28581 1.29851 1.29973 1.31754 1.32044 1.32777 1.34593 1.35615 1.37366 1.38047 1.39258 1.40337 1.41253 1.42403 1.42467 1.43993 1.45310 1.47072 1.47794 1.48279 1.48459 1.49267 1.49535 1.51217 1.52266 1.52777 1.53237 1.54211 1.54510 1.55504 1.55794 1.56817 1.57298 1.58091 1.58216 1.58762 1.59224 1.60222 1.60240 1.60683 1.61751 1.62375 1.62682 1.63486 1.63892 1.64153 1.64892 1.65822 1.66310 1.66991 1.67279 1.67925 1.68240 1.68587 1.70058 1.70348 1.71476 1.71979 1.73204 1.73519 1.73990 1.74443 1.75331 1.76036 1.76241 1.77206 1.77680 1.78486 1.78626 1.79368 1.79597 1.80305 1.81040 1.81305 1.82235 1.83302 1.84266 1.86040 1.86239 1.86567 1.87686 1.87874 1.88342 1.88924 1.89987 1.90068 1.91542 1.92140 1.92909 1.95445 1.96318 1.96826 1.98314 1.99581 2.00105 2.00276 2.01592 2.02635 2.02781 2.04633 2.05417 2.05923 2.07313 2.08082 2.09123 2.10291 2.11557 2.12033 2.13422 2.14923 2.15326 2.17011 2.18167 2.18940 2.20553 2.20948 2.21704 2.23391 2.24539 2.25146 2.25578 2.26767 2.27227 2.27998 2.29454 2.30742 2.31565 2.32133 2.33303 2.34873 2.36162 2.36277 2.37360 2.39048 2.39537 2.40704 2.42946 2.44644 2.44834 2.45801 2.46511 2.47255 2.48002 2.48548 2.49356 2.49875 2.52195 2.53673 2.53938 2.55067 2.55524 2.55973 2.56246 2.57514 2.57986 2.59416 2.60087 2.60472 2.62718 2.63256 2.63991 2.64763 2.65475 2.65702 2.67292 2.67670 2.68214 2.68322 2.69162 2.69608 2.71062 2.71829 2.73179 2.74062 2.74558 2.74809 2.76111 2.76527 2.77033 2.77298 2.77975 2.79680 2.80524 2.81067 2.81968 2.82380 2.82709 2.83512 2.83972 2.84717 2.85105 2.85565 2.86069 2.86636 2.88010 2.88290 2.89464 2.90454 2.90895 2.91559 2.93130 2.94417 2.94995 2.96632 2.97018 2.97675 2.97837 2.98355 3.01468 3.03711 3.04461 3.04770 3.06063 3.06646 3.08111 3.08932 3.09753 3.10574 3.11718 3.13421 3.16219 3.19479 3.20397 3.21039 3.23151 3.25365 3.26308 3.27299 3.29526 3.31366 3.31796 3.34396 3.34493 3.35109 3.35353 3.38498 3.39693 3.43451 3.47282 3.47888 3.50867 3.53930 3.56133 3.57012 3.58766 3.62574 3.63840 3.67804 3.69730 3.72337 3.75973 3.77579 3.78835 3.79277 3.80172 3.80946 3.80966 3.82570 3.82773 3.83086 3.85002 3.85535 3.86539 3.88917 3.89150 3.90401 3.92866 3.95046 4.03551 4.09666 4.10772 4.13624 4.15978 4.19030 4.21348 4.24146 4.29790 4.35337 4.38302 4.40980 4.41786 4.50079 4.53061 4.69302 4.73615 4.83717 4.97461 4.99650 5.02533 5.07206 5.08264 5.09887 5.14779 5.15670 5.17323 5.21477 5.30491 5.42824 5.66967 5.73520 5.75860 5.96041 6.23087 6.24137 23.53322 23.76844 23.84733 23.88524 23.89512 23.90979 23.91520 23.92384 23.93462 23.95708 23.97409 23.98346 23.99346 23.99556 24.02421 24.07110 24.14909 24.22392 35.37427 35.40707 49.87020 49.87761 49.95793 49.98078 49.98256 50.03164 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 0.118686 0.021202 -0.038889 -0.066116 -0.073278 -0.202860 -0.165137 -0.139642 0.464882 -0.512885 -0.391227 -0.153472 1.098456 -0.124784 -0.685504 -0.204267 0.142218 -0.681253 0.299710 -0.427680 -0.128436 -0.751331 -0.580333 -0.143056 0.299650 -0.872142 0.167881 0.153556 0.164784 0.151051 0.144486 0.136652 0.139606 0.131559 0.138047 0.168172 0.159438 0.162027 0.138235 0.144381 0.206671 0.213212 0.155491 0.144922 0.151355 0.182254 0.193997 0.185557 0.193967 0.170188 -0.00000 -7.9038 -5.2767 4.8319 10.6612 -168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191 -2.1045 -3.6671 5.7716 -6.3470 6.2948 1.0191 -308.8148 -62.3188 7.6662 -24.4381 81.2158 85.5353 -2.9390 -5.9232 10.6694 -6.4646 -10417.8831 -3787.0511 -1170.8026 -40.4247 238.9551 -82.5442 0.3453 -65.9567 6.4041 -2102.4121 -1800.5629 -809.3772 26.5986 18.4216 -15.9884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-06-17T00:00:00.000 0 Electronic spectrum meptyldinocap CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4540945 RMSD=6.199e-09 PG=C01 [X(C18H24N2O6)] 0 -0.4790672704 0.564182754 1.1484009149 0 0.3337598981 3.1856912996 1.0261301205 0 1.414711496 3.5093220145 -0.8217206535 0 5.3615043537 0.6436191121 -1.1766696892 0 5.1814266951 -1.4432355411 -0.6336435987 0 -1.2086415856 1.2920160092 -0.8750647348 0 1.0627814698 2.8038566247 0.1168338221 0 4.7313675063 -0.3032390407 -0.7122771616 0 0.5228547001 -2.0942815598 1.2826653346 0 0.1218445917 -3.0363808108 0.1228034564 0 -0.8773363397 -2.4401568154 -0.8782482637 0 -2.3038541468 -2.3189224683 -0.3306058855 0 1.3336894834 -0.9204536053 0.758298974 0 -3.2828425803 -1.6875611701 -1.3231159889 0 1.2892692276 -2.8580087141 2.3741403471 0 -4.720513698 -1.6259241961 -0.7988571895 0 0.7995109153 0.3724782611 0.6836035453 0 2.6361466138 -1.1168004614 0.2985547105 0 1.5713642665 1.4265913423 0.1620866612 0 3.3675314519 -0.0596551936 -0.2271149659 0 2.8544891533 1.2250356778 -0.3135447369 0 -5.6672203142 -0.8870071487 -1.7463851205 0 -1.4592521456 1.0427827793 0.2828882107 0 -2.7284209954 1.1626238451 0.9864862337 0 -3.828022174 1.5847910608 0.3462616045 0 -5.1707276643 1.7226296297 0.9674058974 0 -0.38574096 -1.6957792843 1.7333037639 0 -0.3087882599 -3.9432931881 0.5624077791 0 1.033933481 -3.3476717578 -0.398843357 0 -0.898068132 -3.0737047425 -1.7723679026 0 -0.5297071071 -1.4547193752 -1.2110331199 0 -2.3030287545 -1.7249463324 0.5904739044 0 -2.6626967572 -3.3176686814 -0.0496934473 0 -2.9443084595 -0.6732636411 -1.5655805501 0 -3.2653112033 -2.2521941828 -2.2645602801 0 2.1737474929 -3.3597778151 1.97179876 0 1.6107928721 -2.1880007669 3.1758993192 0 0.6410808281 -3.6239377558 2.8076524383 0 -5.0877942268 -2.64568099 -0.6306573253 0 -4.7240638064 -1.1319880987 0.179399927 0 3.0774463118 -2.1027788474 0.3331631753 0 3.4313139322 2.0446432358 -0.7156914809 0 -5.3370965722 0.1453497202 -1.9010784825 0 -5.7016474629 -1.3745826362 -2.7265714183 0 -6.6880023487 -0.8554647417 -1.3535357589 0 -2.742115765 0.8821807601 2.0325857415 0 -3.746954894 1.8398256034 -0.7074452646 0 -5.5185516269 2.7582207137 0.8787742392 0 -5.8958768101 1.1079135969 0.4232395788 0 -5.1728274722 1.4331744786 2.0195643279 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:-.4791,.5642,1.1484;.3338,3.1857,1.0261;1.4147,3.5093,-.8217;5.3615,.6436,-1.1767;5.1814,-1.4432,-.6336;-1.2086,1.292,-.8751;1.0628,2.8039,.1168;4.7314,-.3032,-.7123;.5229,-2.0943,1.2827;.1218,-3.0364,.1228;-.8773,-2.4402,-.8782;-2.3039,-2.3189,-.3306;1.3337,-.9205,.7583;-3.2828,-1.6876,-1.3231;1.2893,-2.858,2.3741;-4.7205,-1.6259,-.7989;.7995,.3725,.6836;2.6361,-1.1168,.2986;1.5714,1.4266,.1621;3.3675,-.0597,-.2271;2.8545,1.225,-.3135;-5.6672,-.887,-1.7464;-1.4593,1.0428,.2829;-2.7284,1.1626,.9865;-3.828,1.5848,.3463;-5.1707,1.7226,.9674;-.3857,-1.6958,1.7333;-.3088,-3.9433,.5624;1.0339,-3.3477,-.3988;-.8981,-3.0737,-1.7724;-.5297,-1.4547,-1.211;-2.303,-1.7249,.5905;-2.6627,-3.3177,-.0497;-2.9443,-.6733,-1.5656;-3.2653,-2.2522,-2.2646;2.1737,-3.3598,1.9718;1.6108,-2.188,3.1759;.6411,-3.6239,2.8077;-5.0878,-2.6457,-.6307;-4.7241,-1.132,.1794;3.0774,-2.1028,.3332;3.4313,2.0446,-.7157;-5.3371,.1454,-1.9011;-5.7016,-1.3746,-2.7266;-6.688,-.8555,-1.3535;-2.7421,.8822,2.0326;-3.747,1.8398,-.7074;-5.5186,2.7582,.8788;-5.8959,1.1079,.4232;-5.1728,1.4332,2.0196; 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 CONF2 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 2489.8121303578 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 -0.0629854017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.747352 0.000000 4.017664 2.165120 0.000000 6.286855 6.049188 4.890339 0.000000 6.264711 6.905193 6.225058 2.163855 0.000000 2.270778 3.095085 3.435298 6.608949 6.955060 0.000000 2.908190 1.226413 1.225733 4.981847 5.963577 2.903255 0.000000 5.600283 5.876534 5.054484 1.228525 1.228140 6.152645 4.878524 0.000000 2.844171 5.289582 6.051795 6.079224 5.079212 4.372744 5.063837 4.989911 0.000000 3.791702 6.290873 6.738684 6.533381 5.358143 4.636912 5.915553 5.423571 1.547139 0.000000 3.645817 6.061648 6.375969 6.965764 6.145103 3.746850 5.679254 6.004292 2.598021 1.534910 0.000000 3.718818 6.252880 6.930899 8.261368 7.542419 3.812454 6.146324 7.328233 3.262421 2.569891 1.532828 0.000000 2.375376 4.234621 4.703822 4.734313 4.125032 3.745176 3.788846 3.753367 1.519962 2.519835 3.142677 4.046375 0.000000 4.363474 6.507485 7.023248 8.954361 8.495818 3.657997 6.413325 8.155798 4.630211 3.937244 2.559447 1.530396 5.121827 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5.501172 3.979919 5.043260 9.352921 8.648137 8.414729 3.981604 2.539638 9.530855 9.443046 2.577056 4.015199 2.763919 3.547839 2.536141 1.753111 0.000000 4.852366 5.863508 7.468531 11.036823 11.069048 4.910557 6.661980 10.419749 6.739938 7.183883 6.469255 5.275655 7.033144 4.948186 7.765222 4.184038 6.211175 8.393112 6.995312 8.956218 8.362089 4.450847 4.118142 2.667503 2.152076 1.091250 5.726124 7.395173 8.199333 7.277656 6.351004 4.500197 5.757872 4.717695 5.964418 8.771935 7.776087 7.745773 4.864974 3.188676 9.133123 9.049131 4.130002 5.539761 4.348727 2.492413 3.104039 1.782323 1.782371 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:-.3436,.6458,1.1355;.5354,3.2439,.9781;1.5969,3.5234,-.8882;5.4619,.5523,-1.2754;5.2355,-1.5244,-.7113;-1.0839,1.3753,-.8835;1.2406,2.8354,.0616;4.8142,-.3737,-.7935;.5905,-2.0368,1.2787;.1479,-2.9779,.1332;-.8502,-2.3642,-.8584;-2.2647,-2.201,-.291;1.4238,-.8891,.7321;-3.2416,-1.5526,-1.2747;1.3529,-2.8111,2.3655;-4.6692,-1.4489,-.73;.9225,.4167,.6537;2.7137,-1.1234,.2551;1.7137,1.4457,.1116;3.4646,-.0903,-.2906;2.984,1.2066,-.3809;-5.6103,-.6935,-1.6701;-1.3237,1.1425,.2802;-2.5787,1.3016,1.0012;-3.6763,1.747,.3734;-5.0056,1.9252,1.0129;-.3006,-1.6108,1.739;-.2997,-3.8694,.5871;1.0437,-3.3174,-.399;-.9007,-3.0046,-1.7464;-.4819,-1.3911,-1.2049;-2.2347,-1.5994,.6246;-2.6453,-3.1875,.004;-2.8803,-.5496,-1.5311;-3.2528,-2.1255,-2.2112;2.2179,-3.3392,1.9548;1.7037,-2.1429,3.1565;.6915,-3.556,2.8153;-5.0604,-2.4572,-.5474;-4.6453,-.9467,.2438;3.1296,-2.1203,.292;3.5759,2.0073,-.7987;-5.2557,.3285,-1.8388;-5.672,-1.1883,-2.6453;-6.6239,-.6318,-1.2626;-2.5842,1.0305,2.0498;-3.6043,1.9908,-.6836;-5.3276,2.9688,.9202;-5.7546,1.3251,.4849;-4.9996,1.6449,2.0675; 0.3033119 0.1315201 0.1056616 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= 1.35D-06 NBF= 1230 NBsUse= 1224 1.00D-06 EigRej= 8.44D-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= 1333 1333 1333 1333 1333 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.46007443749 -1261.53754481112 -0.077470373631 -1261.53735111394 0.000193697178 -1261.53799336057 -0.000642246629 -1261.53803630324 -0.000042942667 -1261.53803881270 -0.000002509459 -1261.53803934644 -0.000000533741 -1261.53803945540 -0.000000108960 -1261.53803947343 -0.000000018029 -1261.53803947393 -0.000000000505 -1261.53803947390 0.000000000035 -1261.53803947391 -0.000000000011 -1261.53803947386 0.000000000049 -1261.53803947 13 1.255984296162e+03 -7.922227763813e+03 2.914935463433e+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. PT65942.800S 2022-06-17T21:59:32.000 -19.19878 -19.18622 -19.18559 -19.18140 -19.18117 -19.13462 -14.57959 -14.57505 -10.32613 -10.28510 -10.26288 -10.25528 -10.22498 -10.21563 -10.21509 -10.20378 -10.18374 -10.18176 -10.16622 -10.16028 -10.15504 -10.15333 -10.15210 -10.15045 -10.14918 -10.14659 -1.25888 -1.25304 -1.13596 -1.08429 -1.07861 -1.05161 -0.92134 -0.85148 -0.84190 -0.82003 -0.79905 -0.77926 -0.75146 -0.74708 -0.73358 -0.71008 -0.69664 -0.65812 -0.65145 -0.63431 -0.60932 -0.59771 -0.58527 -0.57412 -0.56948 -0.56316 -0.55930 -0.55752 -0.55249 -0.54622 -0.53944 -0.53203 -0.51760 -0.51143 -0.48170 -0.47518 -0.46330 -0.45250 -0.44573 -0.43760 -0.43471 -0.43334 -0.42023 -0.41617 -0.41221 -0.40987 -0.40000 -0.39424 -0.38811 -0.37515 -0.37017 -0.36842 -0.36393 -0.36004 -0.35003 -0.34630 -0.34383 -0.34249 -0.33922 -0.33710 -0.33053 -0.32880 -0.32365 -0.32057 -0.31691 -0.31091 -0.31063 -0.30105 -0.29387 -0.28280 -0.27605 -0.12021 -0.11417 -0.06509 -0.03733 -0.01574 0.00638 0.01223 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0.79367 0.79895 0.80074 0.80404 0.81049 0.81615 0.81975 0.82075 0.82596 0.83365 0.83620 0.84007 0.85103 0.85270 0.85543 0.85874 0.86238 0.86436 0.86558 0.87868 0.88513 0.89146 0.89291 0.89925 0.90207 0.90843 0.91396 0.91924 0.92380 0.92871 0.93743 0.94202 0.94484 0.94779 0.96055 0.97075 0.97291 0.98146 0.98480 0.98607 0.99121 0.99332 1.00152 1.00942 1.01128 1.01434 1.02049 1.02546 1.02953 1.03307 1.04089 1.04254 1.04406 1.04585 1.05279 1.05460 1.05844 1.06080 1.06476 1.06970 1.07330 1.07646 1.08528 1.08753 1.08993 1.09170 1.09664 1.10723 1.10881 1.11027 1.11670 1.11833 1.12179 1.12302 1.12770 1.13448 1.13655 1.13897 1.14442 1.14839 1.15098 1.15255 1.15527 1.16162 1.16415 1.17088 1.17329 1.17633 1.17830 1.18581 1.19035 1.19493 1.20091 1.20315 1.20697 1.21206 1.21628 1.21870 1.22151 1.22779 1.23030 1.23465 1.23691 1.24442 1.24612 1.24849 1.25196 1.25643 1.26186 1.26409 1.27241 1.27512 1.27817 1.28390 1.29367 1.29748 1.29995 1.30138 1.30555 1.30739 1.31830 1.32106 1.32389 1.32560 1.33037 1.33394 1.33851 1.34229 1.34684 1.34917 1.35425 1.35859 1.36072 1.36662 1.37156 1.37435 1.37857 1.38049 1.38559 1.39392 1.39582 1.39786 1.40679 1.40867 1.41278 1.41746 1.42375 1.42653 1.43115 1.43558 1.43661 1.44109 1.44315 1.44947 1.45455 1.45827 1.45991 1.46774 1.47107 1.47566 1.48201 1.48970 1.49173 1.49435 1.49905 1.50636 1.50894 1.51702 1.52093 1.52466 1.52597 1.53183 1.53728 1.54158 1.54529 1.54980 1.55400 1.56120 1.56588 1.56983 1.57549 1.57959 1.58278 1.59026 1.59227 1.59983 1.60300 1.61178 1.61401 1.61858 1.62396 1.63568 1.63722 1.64083 1.64396 1.64803 1.66290 1.66815 1.67312 1.68094 1.68508 1.68818 1.69197 1.69580 1.70339 1.71329 1.71705 1.71885 1.72376 1.73386 1.74003 1.74742 1.75351 1.75944 1.77084 1.77310 1.77874 1.78119 1.78884 1.80019 1.80564 1.81500 1.82517 1.82834 1.83381 1.84526 1.85163 1.85495 1.86517 1.87095 1.87467 1.88807 1.88912 1.89395 1.90925 1.91601 1.91913 1.93231 1.93918 1.94893 1.95440 1.96338 1.96726 1.97660 1.98171 1.98943 1.99993 2.00659 2.02117 2.02583 2.03062 2.03287 2.03809 2.04631 2.05164 2.06342 2.06948 2.07889 2.08156 2.08899 2.09563 2.10303 2.10867 2.12381 2.12959 2.13944 2.14383 2.14985 2.15598 2.16428 2.16905 2.18175 2.18864 2.19518 2.20034 2.21646 2.22823 2.24251 2.24485 2.25030 2.25600 2.26340 2.27367 2.28005 2.28373 2.29679 2.30298 2.31414 2.32228 2.33216 2.34098 2.34625 2.35603 2.36681 2.37217 2.38020 2.39817 2.40372 2.40888 2.41545 2.42049 2.44216 2.44601 2.44919 2.46830 2.47000 2.49769 2.50505 2.52172 2.52357 2.53407 2.54259 2.55705 2.56572 2.57458 2.58085 2.59625 2.60772 2.63490 2.64036 2.67152 2.68454 2.69755 2.70014 2.71362 2.72584 2.72676 2.74624 2.74744 2.75811 2.77770 2.79106 2.79494 2.80577 2.81226 2.81889 2.82616 2.84237 2.85187 2.85580 2.86505 2.86922 2.88278 2.88641 2.89111 2.89382 2.90325 2.90497 2.91623 2.91991 2.92433 2.93648 2.93939 2.95136 2.95263 2.95831 2.96635 2.97666 2.98492 2.98938 2.99799 2.99846 3.00419 3.01115 3.02236 3.03031 3.04700 3.05154 3.05784 3.06487 3.06869 3.07523 3.07894 3.08357 3.09388 3.09846 3.11540 3.11935 3.12444 3.12752 3.13503 3.14023 3.15264 3.15339 3.16296 3.17099 3.17679 3.17896 3.18715 3.19202 3.19977 3.20203 3.20823 3.21312 3.21943 3.22636 3.23462 3.24005 3.24048 3.24675 3.25279 3.25812 3.26580 3.26781 3.27921 3.28443 3.29381 3.29702 3.30194 3.30645 3.31447 3.32256 3.32568 3.33046 3.33207 3.34225 3.34444 3.35098 3.35588 3.36069 3.36509 3.37310 3.37812 3.38141 3.38373 3.38772 3.39218 3.39790 3.40108 3.40242 3.41490 3.42556 3.43191 3.43957 3.44085 3.44582 3.44672 3.45987 3.46932 3.47139 3.47707 3.48708 3.49048 3.49431 3.49964 3.51952 3.52812 3.53807 3.54172 3.55106 3.55453 3.55976 3.57218 3.57454 3.58414 3.58587 3.59749 3.60654 3.61853 3.62559 3.63441 3.64607 3.64698 3.65117 3.65584 3.66742 3.67092 3.67695 3.68812 3.69357 3.70457 3.70997 3.71664 3.71911 3.72909 3.73583 3.74016 3.77270 3.77549 3.78894 3.79614 3.80090 3.80492 3.81555 3.82897 3.83767 3.85459 3.86184 3.86570 3.86910 3.88523 3.88839 3.90901 3.91899 3.93071 3.93154 3.95161 3.95371 3.95834 3.96362 3.97279 3.97697 3.98273 3.99452 4.00199 4.01811 4.02659 4.03169 4.04266 4.04984 4.06157 4.06449 4.08033 4.08903 4.10219 4.11449 4.11610 4.13802 4.14121 4.15035 4.16364 4.17677 4.18166 4.19455 4.19897 4.20617 4.21665 4.22323 4.22508 4.23848 4.24930 4.25641 4.26143 4.28071 4.28687 4.29724 4.30528 4.30987 4.31920 4.32646 4.33507 4.34040 4.35175 4.36108 4.36613 4.37127 4.37563 4.38664 4.39010 4.39037 4.39566 4.39864 4.40707 4.41367 4.42547 4.42896 4.43277 4.45459 4.45744 4.46062 4.46323 4.46871 4.49475 4.50499 4.50770 4.51222 4.52389 4.53054 4.54058 4.54489 4.55682 4.57036 4.57169 4.57419 4.57911 4.58569 4.59741 4.60462 4.61235 4.62123 4.62760 4.63284 4.63950 4.65032 4.65810 4.66745 4.68013 4.68322 4.69092 4.69858 4.71054 4.71307 4.71651 4.72193 4.72280 4.74431 4.75292 4.77246 4.78801 4.79855 4.81161 4.81473 4.82220 4.83105 4.83844 4.84700 4.85541 4.88097 4.89576 4.90734 4.91117 4.92719 4.93253 4.96009 4.96792 4.97192 5.00669 5.01132 5.01638 5.02244 5.03312 5.04135 5.05501 5.07197 5.07334 5.07685 5.10013 5.11389 5.12348 5.13257 5.14464 5.15617 5.16155 5.21045 5.21987 5.27805 5.28995 5.31492 5.35128 5.36464 5.37257 5.38006 5.39316 5.41159 5.42389 5.45132 5.46196 5.47159 5.48172 5.49297 5.50632 5.52575 5.53173 5.54363 5.55498 5.56320 5.57173 5.58423 5.59752 5.60693 5.61379 5.61481 5.62079 5.62973 5.64736 5.64921 5.65695 5.66904 5.68716 5.69885 5.73452 5.75414 5.75683 5.77010 5.78986 5.79286 5.80243 5.80583 5.82415 5.83013 5.83301 5.84661 5.86266 5.87796 5.88437 5.90336 5.91090 5.91935 5.92060 5.94706 5.96377 5.98612 6.03900 6.14189 6.16605 6.23251 6.24890 6.32651 6.34566 6.35271 6.42283 6.42935 6.44337 6.52596 6.60191 6.77249 6.91925 6.94141 7.01747 7.04118 7.12280 7.12627 7.13922 7.16195 7.17188 7.17402 7.17949 7.18532 7.21234 7.22661 7.24167 7.25615 7.26786 7.28016 7.28887 7.29306 7.31033 7.32940 7.33898 7.35112 7.35293 7.36455 7.37665 7.39544 7.40192 7.40610 7.43029 7.43305 7.45029 7.48768 7.49153 7.49558 7.51320 7.52198 7.53234 7.54214 7.56201 7.59310 7.61220 7.64373 7.64697 7.66182 7.68661 7.69130 7.71494 7.75176 7.75714 7.77765 7.78151 7.82407 7.82680 7.83230 7.84467 7.84806 7.86128 7.86992 7.88997 7.90736 7.94546 7.95302 7.97965 7.98845 8.02352 8.06656 8.07959 8.08794 8.09005 8.10226 8.11247 8.12082 8.16805 8.19094 8.20497 8.22606 8.24501 8.26007 8.29047 8.30610 8.35805 8.35880 8.38079 8.40477 8.42059 8.46788 8.50379 8.51817 8.55921 8.57774 8.62121 8.69093 8.76112 8.79961 8.94644 9.36736 10.30515 10.33941 10.37115 10.43421 10.73611 10.76527 11.17810 11.19644 11.21784 11.26538 14.28196 14.28431 14.30556 14.32960 14.33818 14.33962 14.34986 14.37293 14.44876 14.46917 14.48318 14.50540 14.56876 14.57905 14.58655 14.59342 14.63384 14.65281 14.66352 14.70606 14.82742 14.85566 14.85872 14.96063 14.97534 14.98870 15.13339 15.21365 15.41558 15.42683 24.17982 24.27253 24.28216 24.37089 24.39167 24.45220 24.51322 24.55123 24.55258 24.56450 24.56677 24.94915 24.98355 25.15479 25.35395 25.40788 25.74147 25.77670 36.12309 36.13961 50.26712 50.32606 50.33431 50.49778 50.50714 50.51234 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 -0.567693 -0.380298 -0.456829 -0.444922 -0.459183 -0.730901 0.017500 -0.016173 0.059106 -0.156535 -0.347676 -0.496014 0.839596 -0.302267 -0.539622 -0.152749 0.431024 -0.423600 0.594339 0.526538 -0.295380 -0.652258 0.765494 -0.420523 0.180094 -0.553909 0.134438 0.144604 0.144676 0.133242 0.187131 0.199412 0.140506 0.196499 0.145172 0.179673 0.155007 0.161767 0.138766 0.185261 0.187335 0.205356 0.175562 0.151158 0.149929 0.157832 0.169288 0.179529 0.204803 0.155893 -0.00000 -7.8653 -5.2041 4.8869 10.6220 -167.4518 -168.8338 -159.4358 -6.2574 5.8810 1.1171 -2.2113 -3.5933 5.8047 -6.2574 5.8810 1.1171 -301.0827 -60.1490 7.7604 -22.7585 80.1386 84.2292 -1.9959 -4.5069 10.1037 -7.0605 -10366.9272 -3771.9669 -1168.2554 -39.2123 224.9591 -81.6830 1.1003 -67.8132 6.9154 -2090.4772 -1794.9119 -805.4135 24.9021 14.6304 -14.2738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-06-17T00:00:00.000 0 Single Point meptyldinocap CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.5380395 RMSD=1.401e-09 Dipole=-3.0675123,-2.1444538,1.8590065 Quadrupole=-1.5270091,-2.9296576,4.4566667,-4.6699298,4.2222904,0.8117421 PG=C01 [X(C18H24N2O6)] 0 -0.4790672704 0.564182754 1.1484009149 0 0.3337598981 3.1856912996 1.0261301205 0 1.414711496 3.5093220145 -0.8217206535 0 5.3615043537 0.6436191121 -1.1766696892 0 5.1814266951 -1.4432355411 -0.6336435987 0 -1.2086415856 1.2920160092 -0.8750647348 0 1.0627814698 2.8038566247 0.1168338221 0 4.7313675063 -0.3032390407 -0.7122771616 0 0.5228547001 -2.0942815598 1.2826653346 0 0.1218445917 -3.0363808108 0.1228034564 0 -0.8773363397 -2.4401568154 -0.8782482637 0 -2.3038541468 -2.3189224683 -0.3306058855 0 1.3336894834 -0.9204536053 0.758298974 0 -3.2828425803 -1.6875611701 -1.3231159889 0 1.2892692276 -2.8580087141 2.3741403471 0 -4.720513698 -1.6259241961 -0.7988571895 0 0.7995109153 0.3724782611 0.6836035453 0 2.6361466138 -1.1168004614 0.2985547105 0 1.5713642665 1.4265913423 0.1620866612 0 3.3675314519 -0.0596551936 -0.2271149659 0 2.8544891533 1.2250356778 -0.3135447369 0 -5.6672203142 -0.8870071487 -1.7463851205 0 -1.4592521456 1.0427827793 0.2828882107 0 -2.7284209954 1.1626238451 0.9864862337 0 -3.828022174 1.5847910608 0.3462616045 0 -5.1707276643 1.7226296297 0.9674058974 0 -0.38574096 -1.6957792843 1.7333037639 0 -0.3087882599 -3.9432931881 0.5624077791 0 1.033933481 -3.3476717578 -0.398843357 0 -0.898068132 -3.0737047425 -1.7723679026 0 -0.5297071071 -1.4547193752 -1.2110331199 0 -2.3030287545 -1.7249463324 0.5904739044 0 -2.6626967572 -3.3176686814 -0.0496934473 0 -2.9443084595 -0.6732636411 -1.5655805501 0 -3.2653112033 -2.2521941828 -2.2645602801 0 2.1737474929 -3.3597778151 1.97179876 0 1.6107928721 -2.1880007669 3.1758993192 0 0.6410808281 -3.6239377558 2.8076524383 0 -5.0877942268 -2.64568099 -0.6306573253 0 -4.7240638064 -1.1319880987 0.179399927 0 3.0774463118 -2.1027788474 0.3331631753 0 3.4313139322 2.0446432358 -0.7156914809 0 -5.3370965722 0.1453497202 -1.9010784825 0 -5.7016474629 -1.3745826362 -2.7265714183 0 -6.6880023487 -0.8554647417 -1.3535357589 0 -2.742115765 0.8821807601 2.0325857415 0 -3.746954894 1.8398256034 -0.7074452646 0 -5.5185516269 2.7582207137 0.8787742392 0 -5.8958768101 1.1079135969 0.4232395788 0 -5.1728274722 1.4331744786 2.0195643279