Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Permethrin-cis/ CONF67 water EM64L-G16RevC.01 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1016,3.5101,.5313;-3.9209,1.9941,2.979;1.2428,2.1659,-.8851;.2217,1.3153,.9134;3.5028,-2.3649,-.951;-1.6302,.1152,-1.3696;-2.3557,1.2425,-.7068;-.926,1.448,-1.1929;-2.0314,-.2104,-2.7877;-1.1926,-1.0988,-.5906;-2.7078,1.2107,.7215;.1984,1.6153,-.2572;-3.4718,2.1153,1.3201;2.4356,2.3885,-.1449;3.2789,1.1526,.028;2.9498,-.0717,-.5349;4.4636,1.2735,.7545;3.7994,-1.1585,-.358;5.3056,.1863,.9096;4.9768,-1.0463,.3582;2.3487,-3.0105,-.586;1.7366,-3.7973,-1.5535;1.8273,-2.935,.6999;.6,-4.5217,-1.2251;.6864,-3.6626,1.0112;.0675,-4.457,.0559;-3.0734,1.7604,-1.3337;-.8331,2.0369,-2.0977;-2.3392,.6785,-3.3384;-1.2016,-.6696,-3.3276;-2.8643,-.9155,-2.7949;-2.0081,-1.8228,-.5528;-.3518,-1.578,-1.0953;-.8869,-.8955,.4322;-2.3702,.3807,1.3286;2.9893,3.1298,-.722;2.2134,2.8376,.8261;2.0533,-.203,-1.1294;4.729,2.2279,1.1937;6.2247,.2922,1.4711;5.6283,-1.9021,.4799;2.151,-3.8448,-2.5526;2.303,-2.3274,1.4592;.1255,-5.1338,-1.981;.2829,-3.6056,2.0137;-.8219,-5.0193,.3068; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084674/Gau-25429.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084674/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CONF67 #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 Permethrin-cis/ CONF67 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 35 35 16 16 16 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 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 -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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7218 1.7229 1.3373 1.4214 1.2086 1.3765 1.3719 1.4954 1.5177 1.5093 1.5074 1.524 1.4714 1.0846 1.4723 1.0836 1.09 1.0912 1.0912 1.0911 1.0915 1.0867 1.3267 1.0823 1.5061 1.0904 1.0927 1.3871 1.395 1.3908 1.0837 1.3839 1.0835 1.3827 1.3898 1.0822 1.0824 1.3892 1.3896 1.3872 1.0827 1.3885 1.0826 1.3888 1.0822 1.388 1.0821 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.3849 118.6195 116.7511 121.2553 114.9776 120.8216 112.8902 122.0106 115.1426 122.4812 111.8442 114.3882 121.8777 114.818 121.9435 114.8347 113.7984 111.9506 110.6992 110.3983 107.9273 107.9402 107.7755 109.5909 109.7675 114.6702 107.4847 107.5694 107.4954 124.1298 119.1019 116.7048 122.8136 110.1697 127.0167 113.7484 123.8009 122.4505 113.6463 104.8891 110.8842 109.5344 110.4319 107.1078 123.0156 117.6535 119.2976 119.5537 121.7242 118.711 120.4641 119.6999 119.8343 119.9004 118.5364 121.5052 120.5533 119.8717 119.5733 118.6199 120.4365 120.9428 116.8691 122.4321 120.6551 119.4703 119.9207 120.6082 119.1626 120.9711 119.8634 120.5367 119.2919 120.1695 120.7957 119.1075 120.0967 119.3776 120.3267 120.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 0.9194 -179.1062 79.6196 -160.7689 -45.4764 -62.5266 120.2001 149.5232 -32.8695 143.0535 -3.1815 -1.5811 -147.8161 -141.4059 2.8013 -0.3648 143.8424 32.8248 153.2925 -87.4525 -35.5421 84.9256 -155.8194 -179.6603 -59.1925 60.0624 86.3167 -155.8573 -34.752 158.6626 -83.5114 37.5939 -59.5569 58.2691 179.3744 0.6097 -143.7351 142.1042 -2.2406 -172.4684 4.534 114.615 -68.3826 -26.0017 151.0007 127.6758 -52.3512 -161.5402 18.4329 -16.8615 163.1115 -3.2722 176.9063 179.6597 -0.1619 2.7686 -179.3486 -114.1664 63.7164 128.1062 -54.0109 178.3172 -0.453 0.4676 -178.3026 -177.7443 1.7909 0.2201 179.7553 -177.8077 -0.6175 0.9996 178.1898 -0.7802 179.702 179.6852 0.1674 177.2943 -2.3854 0.0669 -179.6129 0.6313 -179.6906 -179.8495 -0.1714 177.1293 -2.5512 -0.5232 179.7963 -177.2152 2.1661 0.3037 179.6849 0.4912 -179.9977 -179.8306 -0.3195 -0.0499 179.812 -179.4381 0.4238 -0.2416 179.6784 -179.7484 0.1716 0.0192 -179.9009 -179.8414 0.2386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 734 A 708 A 1130 734 2588.2604379657 46 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= 708 RedAO= T EigKep= 1.18D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.09D-07 NBFU= 707 Berny optimization. local minimum Step number 30 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00140 0.00270 0.00616 0.00723 0.01139 0.01560 0.01842 0.01967 0.02050 0.02188 0.02204 0.02217 0.02225 0.02229 0.02238 0.02239 0.02242 0.02244 0.02248 0.02250 0.02257 0.02260 0.02277 0.02286 0.02341 0.02373 0.02491 0.02548 0.02888 0.03202 0.03311 0.03573 0.04301 0.04848 0.05565 0.05658 0.05874 0.05934 0.06141 0.06180 0.07251 0.08272 0.09673 0.10032 0.11929 0.12885 0.15107 0.15769 0.15872 0.15956 0.15987 0.15997 0.16000 0.16000 0.16004 0.16008 0.16017 0.16023 0.16051 0.16075 0.16124 0.16253 0.16323 0.18348 0.18423 0.20062 0.21376 0.21984 0.22050 0.22381 0.23040 0.23418 0.23488 0.23719 0.24144 0.24560 0.24730 0.24998 0.25840 0.26541 0.26733 0.28349 0.29358 0.30134 0.31357 0.31617 0.32017 0.32512 0.33472 0.34361 0.34650 0.34679 0.34697 0.34726 0.34772 0.34841 0.35081 0.35363 0.35471 0.35527 0.35578 0.35628 0.35670 0.35701 0.35719 0.35729 0.35736 0.35760 0.35838 0.36127 0.37843 0.39981 0.40967 0.42415 0.43205 0.43257 0.44018 0.46759 0.47342 0.47562 0.47628 0.47805 0.47892 0.48208 0.49483 0.50131 0.54163 0.56653 0.64018 0.98667 2.05976 -1.47206144e-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 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 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 3.30961 3.31516 2.56532 2.72951 2.29980 2.63947 2.63047 2.85696 2.89547 2.86645 2.86240 2.91248 2.77963 2.04694 2.78643 2.04500 2.06438 2.06787 2.06832 2.06657 2.06489 2.05515 2.51569 2.04348 2.85776 2.05988 2.06286 2.63095 2.64780 2.63401 2.04574 2.62926 2.05013 2.62116 2.63983 2.04830 2.04670 2.63402 2.63467 2.63254 2.04756 2.63550 2.04561 2.63819 2.04871 2.63499 2.04871 2.04778 2.05256 2.06487 2.03608 2.11016 2.01129 2.10089 1.97680 2.13047 2.00512 2.13052 1.95091 2.00411 2.11822 2.01085 2.13938 2.00757 1.97845 1.95238 1.92414 1.91815 1.89173 1.89053 1.88528 1.91073 1.91592 1.98346 1.88253 1.88909 1.87927 2.18669 2.06778 2.02867 2.13968 1.92007 2.22325 1.97913 2.17513 2.12892 1.97776 1.82259 1.91078 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0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00006 0.00002 0.00003 0.00000 0.00046 0.00050 -0.00034 -0.00039 0.00004 -0.00001 0.00010 0.00004 0.00004 0.00003 0.00006 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00014 0.00018 0.00016 0.00020 0.00019 0.00024 0.00004 0.00004 0.00003 0.00002 0.00007 0.00007 0.00005 0.00001 0.00000 -0.00003 -0.00029 -0.00029 -0.00031 -0.00031 -0.00027 -0.00027 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00006 0.00003 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00008 -0.00008 -0.00002 -0.00002 0.00007 0.00008 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 3.30956 3.31512 2.56533 2.72950 2.29979 2.63945 2.63049 2.85694 2.89548 2.86646 2.86240 2.91250 2.77962 2.04695 2.78644 2.04500 2.06438 2.06787 2.06832 2.06657 2.06488 2.05515 2.51571 2.04348 2.85775 2.05988 2.06287 2.63096 2.64780 2.63402 2.04574 2.62927 2.05013 2.62118 2.63982 2.04830 2.04670 2.63400 2.63467 2.63256 2.04755 2.63550 2.04561 2.63818 2.04871 2.63500 2.04871 2.04778 2.05255 2.06489 2.03609 2.11015 2.01129 2.10092 1.97677 2.13046 2.00514 2.13048 1.95091 2.00412 2.11821 2.01082 2.13941 2.00755 1.97848 1.95238 1.92413 1.91816 1.89173 1.89052 1.88529 1.91072 1.91594 1.98346 1.88253 1.88908 1.87927 2.18671 2.06775 2.02867 2.13969 1.92007 2.22324 1.97918 2.17510 2.12890 1.97777 1.82260 1.91078 1.92543 1.92921 1.89380 2.13755 2.06137 2.08424 2.08432 2.12407 2.07478 2.10099 2.08720 2.09500 2.08922 2.06778 2.12519 2.10254 2.09294 2.08767 2.06896 2.09092 2.12329 2.03161 2.13901 2.11179 2.08270 2.08237 2.11810 2.07703 2.10160 2.10452 2.10221 2.08338 2.09756 2.10719 2.07935 2.09664 2.08543 2.09890 2.09883 0.02430 -3.09784 1.41887 -2.76837 -0.74348 -1.11377 2.07493 2.70569 -0.47791 2.50019 -0.06206 -0.02421 -2.58646 -2.45379 0.04464 0.01539 2.51382 0.56351 2.66980 -1.53718 -0.63233 1.47396 -2.73302 3.13404 -1.04285 1.03335 1.44337 -2.77648 -0.67096 2.70153 -1.51832 0.58720 -1.10024 0.96309 3.06861 0.02917 -2.49880 2.50088 -0.02708 -2.69890 0.43107 2.31687 -0.83636 -0.13634 2.99362 2.22095 -0.90001 -2.82536 0.33685 -0.28829 2.87393 -0.02957 3.11242 3.12342 -0.01778 -0.05574 3.07845 -2.09210 1.04209 2.09651 -1.05249 -3.13591 0.00080 0.01318 -3.13330 -3.13493 0.00399 -0.00051 3.13842 -3.10829 -0.01541 0.03805 3.13093 -0.01049 3.13944 3.13379 0.00053 3.09798 -0.04847 0.00451 3.14125 0.00846 -3.12818 -3.14144 0.00510 3.10210 -0.04419 0.00182 3.13871 -3.10280 0.04750 -0.00511 -3.13799 0.00247 3.13525 -3.13432 -0.00154 0.00418 -3.13342 3.13705 -0.00055 -0.00337 3.13154 -3.13608 -0.00117 0.00000 -3.13491 3.13756 0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.001205 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.078022e-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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7514 1.7543 1.3575 1.4444 1.217 1.3967 1.392 1.5118 1.5322 1.5169 1.5147 1.5412 1.4709 1.0832 1.4745 1.0822 1.0924 1.0943 1.0945 1.0936 1.0927 1.0875 1.3312 1.0814 1.5123 1.09 1.0916 1.3922 1.4012 1.3939 1.0826 1.3913 1.0849 1.3871 1.3969 1.0839 1.0831 1.3939 1.3942 1.3931 1.0835 1.3946 1.0825 1.3961 1.0841 1.3944 1.0841 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.603 118.3083 116.6588 120.9034 115.2385 120.3719 113.262 122.067 114.8848 122.0697 111.7789 114.8269 121.3649 115.2131 122.5776 115.0255 113.3568 111.8629 110.2449 109.9017 108.3883 108.3192 108.0187 109.4768 109.7744 113.6437 107.8608 108.2368 107.674 125.288 118.4749 116.234 122.5946 110.0119 127.3826 113.3957 124.626 121.9783 113.3174 104.4266 109.4797 110.3191 110.5352 108.5086 122.4723 118.1089 119.4175 119.423 121.7009 118.8756 120.378 119.5878 120.034 119.7004 118.4777 121.7649 120.4673 119.9166 119.6144 118.5419 119.8023 121.6551 116.4011 122.5586 120.9959 119.3305 119.3099 121.359 119.0054 120.4126 120.5801 120.448 119.3691 120.181 120.7332 119.1378 120.1286 119.4863 120.2579 120.2547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 1.389 -177.4963 81.2943 -158.6179 -42.5983 -63.8407 118.8563 155.0443 -27.3597 143.2482 -3.5547 -1.3928 -148.1958 -140.5945 2.5554 0.8787 144.0286 32.2875 152.9693 -88.0733 -36.2281 84.4537 -156.5889 179.5713 -59.7469 59.2105 82.7022 -159.078 -38.4417 154.7883 -86.9919 33.6443 -63.0384 55.1814 175.8176 1.6694 -143.169 143.2897 -1.5487 -154.6432 24.6878 132.7376 -47.9313 -7.8227 171.5083 127.249 -51.5691 -161.883 19.2989 -16.5216 164.6603 -1.6968 178.3276 178.9587 -1.0169 -3.1772 176.3984 -119.8506 59.7249 120.1369 -60.2875 -179.6734 0.0447 0.7564 -179.5255 -179.6181 0.229 -0.0292 179.8179 -178.0958 -0.8842 2.1781 179.3896 -0.6015 179.877 179.5521 0.0306 177.5037 -2.7757 0.2593 179.9798 0.4853 -179.2298 -179.9918 0.2931 177.7418 -2.5278 0.1055 179.8359 -177.7816 2.7173 -0.2936 -179.7947 0.1409 179.6366 -179.5838 -0.0881 0.2393 -179.5322 179.7395 -0.032 -0.1935 179.4234 -179.6851 -0.0682 0.001 -179.6159 179.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543355663 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1016,3.5102,.5313;-3.9209,1.9941,2.979;1.2428,2.1659,-.8851;.2217,1.3152,.9134;3.5028,-2.3649,-.951;-1.6302,.1152,-1.3696;-2.3557,1.2425,-.7068;-.926,1.448,-1.1929;-2.0314,-.2104,-2.7877;-1.1926,-1.0988,-.5906;-2.7078,1.2107,.7215;.1984,1.6152,-.2572;-3.4718,2.1153,1.3201;2.4356,2.3885,-.1449;3.2789,1.1526,.028;2.9498,-.0717,-.5349;4.4636,1.2736,.7545;3.7993,-1.1585,-.358;5.3056,.1863,.9097;4.9768,-1.0463,.3582;2.3487,-3.0104,-.586;1.7366,-3.7973,-1.5535;1.8273,-2.935,.6999;.6,-4.5217,-1.2251;.6864,-3.6626,1.0112;.0675,-4.457,.0559;-3.0734,1.7604,-1.3337;-.8331,2.0369,-2.0977;-2.3392,.6785,-3.3384;-1.2016,-.6696,-3.3276;-2.8643,-.9155,-2.7949;-2.0081,-1.8228,-.5528;-.3518,-1.578,-1.0953;-.8869,-.8955,.4322;-2.3702,.3807,1.3286;2.9893,3.1298,-.722;2.2134,2.8376,.8261;2.0533,-.203,-1.1294;4.729,2.2279,1.1937;6.2247,.2922,1.4711;5.6283,-1.9021,.4799;2.151,-3.8448,-2.5526;2.303,-2.3274,1.4592;.1255,-5.1339,-1.981;.2829,-3.6056,2.0137;-.8219,-5.0193,.3068; 0.000000 2.884815 0.000000 5.690045 6.451738 0.000000 4.863668 4.678582 2.236247 0.000000 9.723229 9.463479 5.063559 5.271131 0.000000 4.609480 5.261933 3.562891 3.175209 5.716110 0.000000 3.118313 4.074324 3.719341 3.045228 6.884355 1.495430 0.000000 4.160535 5.164501 2.305152 2.402332 5.849004 1.517736 1.523960 0.000000 5.398556 6.456340 4.470717 4.593732 6.216320 1.509263 2.558515 2.552630 0.000000 5.564503 5.454476 4.083682 3.176493 4.876485 1.507407 2.616831 2.630633 2.513962 0.000000 2.695599 2.679823 4.370485 2.937714 7.358973 2.595043 1.471441 2.626033 3.845971 3.058002 0.000000 4.764757 5.252161 1.337262 1.208636 5.219373 2.613703 2.620005 1.472316 3.835191 3.067953 3.093173 0.000000 1.721782 1.722886 5.205106 3.801021 8.595062 3.824433 2.473037 3.638862 4.935306 4.379000 1.326711 4.025955 0.000000 6.667193 7.093678 1.421372 2.678306 4.937960 4.816528 4.958405 3.644623 5.804612 5.052190 5.347265 2.369762 6.092527 0.000000 7.764247 7.826470 2.450721 3.186928 3.658040 5.208510 5.682965 4.388463 6.163214 5.044404 6.027031 3.128042 6.940322 1.506136 0.000000 7.980561 7.988851 2.836035 3.385777 2.395360 4.659205 5.468507 4.214751 5.468725 4.268259 5.935660 3.239292 7.032847 2.543426 1.387076 0.000000 8.855275 8.704470 3.722670 4.245052 4.131601 6.556551 6.974171 5.733285 7.545530 6.279379 7.171800 4.396851 7.999957 2.482918 1.395025 2.400802 0.000000 9.220261 8.982041 4.226752 4.531594 1.376515 5.667950 6.615931 5.460746 6.387477 4.997742 7.008715 4.546510 8.148834 3.806153 2.400272 1.390786 2.755742 0.000000 9.984374 9.627011 4.862743 5.207723 3.636048 7.301086 7.900873 6.696670 8.225569 6.791884 8.080864 5.430191 8.996260 3.768107 2.412206 2.775459 1.383868 2.384238 0.000000 10.159171 9.761198 5.080006 5.338103 2.371769 6.927234 7.754823 6.593174 7.727231 6.242148 8.017427 5.504112 9.071883 4.302160 2.797698 2.419952 2.408756 1.382736 1.389822 0.000000 9.239753 8.778499 5.301579 5.048131 1.371913 5.120062 6.342906 5.565014 5.645558 4.024303 6.715351 5.111627 7.986486 5.417668 4.309688 3.000081 4.962137 2.363482 4.604363 3.414154 0.000000 9.582818 9.278502 6.020846 5.875259 2.352594 5.164965 6.546960 5.893463 5.346650 4.097470 7.071686 5.774287 8.387089 6.382622 5.420509 4.048486 6.203049 3.556336 5.888552 4.660674 1.389189 0.000000 8.759029 7.907707 5.373352 4.548402 2.420358 5.053800 6.076769 5.511245 5.871618 3.762541 6.144489 4.926866 7.346441 5.424378 4.389448 3.314151 4.966408 2.857285 4.678214 3.688247 1.389644 2.414444 0.000000 9.471096 8.976015 6.727059 6.227911 3.626841 5.147416 6.498502 6.161788 5.287061 3.915668 6.898701 6.225826 8.191909 7.231087 6.398856 5.079524 7.241026 4.722196 6.990473 5.808805 2.398007 1.387229 2.780254 0.000000 8.637389 7.556321 6.154419 5.000457 3.669687 5.030609 6.022102 5.794497 5.808226 3.559428 5.945952 5.450022 7.125325 6.404113 5.556428 4.517552 6.220826 4.223191 6.013458 5.067379 2.395700 2.774596 1.388468 2.397233 0.000000 9.004644 8.128251 6.791869 5.837632 4.146364 5.081300 6.240000 6.116841 5.524923 3.644629 6.345767 6.081728 7.570982 7.246358 6.463855 5.280903 7.256235 4.997768 7.051752 5.985389 2.776355 2.410579 2.414110 1.388791 1.388043 0.000000 2.756254 4.401317 4.358345 4.013133 7.772453 2.188799 1.084581 2.174574 2.661626 3.502105 2.158564 3.447392 2.706821 5.670713 6.524937 6.346142 7.836067 7.530379 8.815786 8.691672 7.260768 7.353412 7.085119 7.278121 7.003133 7.103007 0.000000 4.445819 5.942111 2.407603 3.271101 6.284166 2.204125 2.209893 1.083553 2.638649 3.497607 3.484933 2.151580 4.318540 3.823856 4.712655 4.604234 6.064111 5.890416 7.081884 7.020868 6.155036 6.398256 6.294754 6.769844 6.667714 6.900706 2.383040 0.000000 5.108782 6.643959 4.589309 5.004165 7.006451 2.167028 2.691398 2.681927 1.090043 3.467554 4.111213 4.100109 5.004879 5.993467 6.566585 6.032889 7.961428 7.066729 8.759640 8.376338 6.569585 6.311131 6.835526 6.336140 6.849691 6.609589 2.393499 2.377577 0.000000 6.385215 7.366257 4.469954 4.893975 5.536580 2.152434 3.443226 3.019433 1.091244 2.770445 4.711566 4.075237 5.874470 5.719331 5.886837 5.038926 7.248036 5.836679 7.812219 7.204128 5.059665 4.643625 5.525107 4.743970 5.598908 5.234816 3.658414 2.995525 1.763885 0.000000 5.672819 6.551302 5.478166 5.315180 6.785340 2.148648 3.045558 3.451029 1.091219 2.772572 4.112201 4.714304 5.146596 6.784401 7.069953 6.294716 8.431402 7.099401 9.037994 8.452315 6.036801 5.569036 6.188946 5.241238 5.885650 5.409740 3.056042 3.650755 1.764008 1.763132 0.000000 5.830818 5.540829 5.156408 4.119387 5.551851 2.136789 3.088737 3.504117 2.755857 1.091140 3.363874 4.095889 4.599823 6.135853 6.094491 5.258135 7.292457 5.848578 7.724404 7.086722 4.515880 4.350030 4.185288 3.812939 3.618246 3.408516 3.818892 4.320215 3.758377 3.111192 2.565783 0.000000 6.526582 6.488280 4.074768 3.568568 3.936797 2.139262 3.481561 3.081546 2.748702 1.091461 4.077797 3.346942 5.404487 4.940305 4.679754 3.672054 5.894213 4.236952 6.256161 5.548819 3.099014 3.081681 3.132521 3.096519 3.140201 3.128866 4.313791 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0.2490248 0.1016546 0.0864573 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.13D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.21D-07 NBFU= 707 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 5.82591959e-01 1.47467507e-01 1.13939917e+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 17 17 8 8 8 6 6 6 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 -0.005203907 0.012146194 -0.006821657 -0.003486869 -0.001647943 0.014493304 0.001747133 0.004891734 -0.012512380 -0.000072048 -0.004940180 0.015183215 0.007875374 -0.005199949 -0.009318345 -0.000649013 -0.006128446 -0.001900285 -0.008468122 0.001443826 0.002480008 0.006631704 0.006102772 -0.003991631 -0.001026907 -0.000418443 -0.004119616 0.002325445 -0.003628683 0.001968385 0.001050332 -0.004338833 -0.001178286 -0.009682092 -0.000009329 -0.006452640 0.004497435 -0.004997100 -0.003462588 0.009404624 0.004671999 0.005025654 0.000069895 0.001261517 0.000190012 -0.003912075 -0.000326084 -0.003795119 0.001239700 0.004488852 0.002350240 0.002176844 0.007201403 0.004385799 0.004345872 0.000433493 0.002886146 0.003837509 -0.003293734 0.000334852 -0.007362538 -0.003335700 0.000862267 0.001366524 -0.001523837 -0.004385446 0.001727232 0.002173617 0.004841710 -0.002147126 -0.002617460 -0.003512569 -0.001783168 0.000312074 0.004233940 -0.003952523 -0.002599250 0.001381087 0.000114251 0.000232631 0.000489448 0.001311882 -0.000102318 0.001037068 -0.000555351 0.001722889 -0.000552423 0.001940257 -0.000983409 -0.000578485 -0.001685730 -0.001557900 0.000587112 -0.001639200 -0.001064546 -0.000229170 0.001124930 -0.000536291 -0.000459150 0.000936462 0.001962382 0.000625542 0.000989289 0.000555833 0.000120379 -0.000337799 0.000091417 -0.001179520 -0.002231668 -0.001200973 0.000006348 -0.000409793 0.000193232 0.000995070 -0.000046304 0.001058644 0.000365839 0.001098965 0.000107203 0.000713699 -0.000753148 -0.001343740 -0.000452945 0.001228551 0.001002609 -0.000231326 0.000960466 0.000868316 -0.001029372 -0.000718009 -0.000767777 -0.001011187 -0.000653576 0.000252043 0.001318164 -0.001223711 -0.000612755 0.000298849 0.015183215 0.003903248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.69824121734 -1958.69824690239 -0.000005685058 -1958.69824681584 0.000000086554 -1958.69824699903 -0.000000183191 -1958.69824700098 -0.000000001954 -1958.69824700201 -0.000000001026 -1958.69824700189 0.000000000116 -1958.69824700219 -0.000000000300 -1958.69824700228 -0.000000000087 -1958.69824700224 0.000000000037 -1958.69824700 10 1.952046638121e+03 -9.749340327633e+03 3.266500798099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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) PT396503.600S 2023-05-13T18:17:05.000 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 Cl Cl O O O C C C 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 0.331296 0.530108 0.063918 -0.266242 -0.046213 0.603245 0.148418 -0.164229 -0.144900 -1.121652 -0.479820 -0.708683 -0.781655 -0.056816 0.181285 0.603330 -0.218613 -0.870252 -0.263190 0.042654 -0.324622 -0.262522 0.150114 -0.092324 -0.154239 -0.264377 0.196997 0.208345 0.161049 0.164859 0.166200 0.179409 0.181167 0.148437 0.207098 0.220463 0.223637 0.176296 0.160977 0.168496 0.163576 0.162073 0.186237 0.165655 0.166096 0.158917 -0.00000 -101.57360 -101.57185 -19.17831 -19.16857 -19.12474 -10.31742 -10.28719 -10.24223 -10.24104 -10.23469 -10.20617 -10.20053 -10.19968 -10.19711 -10.19623 -10.18218 -10.18047 -10.17875 -10.17859 -10.17800 -10.17720 -10.17643 -10.17583 -10.17168 -10.15912 -10.15543 -9.48798 -9.48618 -7.25275 -7.25104 -7.24270 -7.24243 -7.24081 -7.24064 -1.11833 -1.08277 -1.03362 -0.92305 -0.89132 -0.87340 -0.85824 -0.84339 -0.79216 -0.77337 -0.76667 -0.75411 -0.74563 -0.73456 -0.71622 -0.69175 -0.65813 -0.64034 -0.61759 -0.61197 -0.59048 -0.58513 -0.56205 -0.55111 -0.54592 -0.52163 -0.51434 -0.49967 -0.49573 -0.49111 -0.48019 -0.47893 -0.47433 -0.46867 -0.44986 -0.44615 -0.44223 -0.43844 -0.43190 -0.42858 -0.42455 -0.41537 -0.41077 -0.40582 -0.40227 -0.39318 -0.38488 -0.38286 -0.37960 -0.37325 -0.36778 -0.36172 -0.35955 -0.35311 -0.34762 -0.34441 -0.33866 -0.33322 -0.32747 -0.32243 -0.32063 -0.29829 -0.28879 -0.26749 -0.26069 -0.25492 -0.24670 -0.23423 -0.03173 -0.02822 -0.02217 -0.01809 -0.01319 -0.00839 -0.00540 0.00433 0.01312 0.01605 0.01850 0.01997 0.02791 0.03195 0.03283 0.03489 0.04045 0.04533 0.04759 0.05051 0.05510 0.05647 0.05947 0.06092 0.06613 0.06949 0.07372 0.07946 0.08096 0.08445 0.08734 0.08870 0.09349 0.09679 0.09834 0.10120 0.10577 0.10868 0.10985 0.11392 0.11656 0.11920 0.12145 0.12402 0.12691 0.12947 0.13192 0.13229 0.13644 0.13685 0.14030 0.14156 0.14184 0.14458 0.15121 0.15327 0.15406 0.15828 0.15968 0.16219 0.16510 0.16585 0.17021 0.17439 0.17504 0.17768 0.17907 0.18255 0.18658 0.19104 0.19376 0.19689 0.19791 0.19934 0.20270 0.20474 0.20597 0.20715 0.20992 0.21041 0.21373 0.21755 0.21852 0.22375 0.22443 0.22691 0.22837 0.22924 0.23141 0.23256 0.23510 0.23779 0.24125 0.24467 0.24620 0.24978 0.25150 0.25329 0.25606 0.25810 0.26034 0.26116 0.26194 0.26554 0.27031 0.27204 0.27590 0.27719 0.28151 0.28511 0.28614 0.29140 0.29192 0.29365 0.29674 0.29880 0.30129 0.30646 0.30808 0.31363 0.31739 0.32024 0.32176 0.32620 0.33054 0.33116 0.33271 0.34234 0.34323 0.34393 0.35161 0.35456 0.35595 0.36013 0.36364 0.36510 0.37005 0.37284 0.37861 0.38472 0.38694 0.39183 0.39851 0.40303 0.40632 0.41076 0.41757 0.42220 0.43119 0.43511 0.44114 0.44401 0.45336 0.46015 0.46348 0.46568 0.47692 0.48101 0.48686 0.49265 0.49670 0.49918 0.50385 0.50849 0.51718 0.52640 0.52990 0.53827 0.54170 0.54402 0.55007 0.55345 0.56369 0.56793 0.57244 0.57499 0.57819 0.58243 0.58559 0.58701 0.59434 0.59883 0.60982 0.61214 0.61971 0.62325 0.62904 0.63462 0.63709 0.64330 0.64615 0.65164 0.65912 0.65939 0.66199 0.66788 0.67384 0.67777 0.68146 0.68625 0.68969 0.69661 0.69747 0.70178 0.70565 0.70936 0.71333 0.71598 0.71843 0.72401 0.72627 0.72712 0.73448 0.73726 0.73860 0.74273 0.74546 0.74766 0.75638 0.75914 0.76103 0.76339 0.76954 0.77428 0.78296 0.78649 0.78975 0.80072 0.80273 0.81330 0.81804 0.82330 0.82793 0.83316 0.83850 0.84078 0.84663 0.84977 0.85577 0.86333 0.86713 0.86856 0.87319 0.87750 0.89109 0.89575 0.90023 0.90210 0.90528 0.91741 0.92238 0.93020 0.93276 0.93699 0.94291 0.94751 0.94885 0.95879 0.96469 0.97917 0.98266 0.99151 0.99711 1.00133 1.00450 1.01464 1.01866 1.03061 1.03622 1.04184 1.04632 1.04824 1.05928 1.06833 1.07131 1.07980 1.09152 1.09742 1.10161 1.11617 1.12209 1.12598 1.13354 1.14216 1.14961 1.15710 1.16463 1.17392 1.19687 1.20264 1.21141 1.21692 1.23027 1.23710 1.24455 1.25126 1.28997 1.29462 1.29718 1.31630 1.32050 1.33107 1.34905 1.35445 1.36586 1.37447 1.38124 1.40881 1.41405 1.42879 1.43747 1.45472 1.46018 1.46850 1.47226 1.47808 1.49611 1.50277 1.50907 1.51434 1.51995 1.52103 1.53038 1.54042 1.54177 1.55525 1.56263 1.56889 1.56982 1.57456 1.58196 1.58615 1.59385 1.60029 1.60392 1.61441 1.61579 1.61892 1.63751 1.63990 1.65084 1.66343 1.66717 1.67435 1.67793 1.68722 1.69914 1.70085 1.70773 1.71085 1.71666 1.72397 1.73016 1.73475 1.74810 1.75273 1.76099 1.76569 1.77244 1.78220 1.79639 1.80183 1.80441 1.80841 1.81180 1.82682 1.83556 1.84083 1.84431 1.86636 1.86789 1.88371 1.89645 1.90522 1.90727 1.91277 1.92052 1.92785 1.93061 1.93820 1.94258 1.94806 1.95365 1.96102 1.96619 1.97072 1.97759 1.99018 1.99919 2.00414 2.00703 2.01554 2.02733 2.02953 2.03526 2.04563 2.05720 2.06651 2.07699 2.08710 2.09697 2.10155 2.10800 2.12690 2.14550 2.15518 2.17289 2.17973 2.18969 2.19998 2.20831 2.22546 2.24332 2.24923 2.25283 2.26768 2.27362 2.27988 2.28822 2.29273 2.31604 2.34037 2.34357 2.35122 2.36142 2.36182 2.39631 2.41422 2.41440 2.42521 2.43455 2.44125 2.44589 2.46654 2.46914 2.48730 2.49878 2.50053 2.52190 2.53151 2.53365 2.53877 2.54950 2.55946 2.57386 2.58207 2.58503 2.61143 2.63010 2.64415 2.64518 2.66058 2.67286 2.67719 2.68499 2.69456 2.70724 2.71670 2.72005 2.73581 2.74320 2.74471 2.75324 2.75855 2.76016 2.76330 2.77275 2.78168 2.78675 2.79305 2.80270 2.80563 2.81117 2.81566 2.82422 2.83670 2.84121 2.84906 2.85871 2.86401 2.87107 2.87746 2.88748 2.88985 2.90060 2.90667 2.92336 2.93334 2.94013 2.95322 2.96102 2.96762 2.97400 2.98367 2.98739 3.00017 3.01307 3.03550 3.05894 3.07419 3.08473 3.09585 3.10206 3.11762 3.13714 3.14041 3.14959 3.15680 3.17300 3.19397 3.19472 3.22170 3.22965 3.26817 3.28613 3.30892 3.33521 3.34580 3.36429 3.37468 3.38301 3.39629 3.42017 3.43969 3.45075 3.53150 3.54946 3.55985 3.57574 3.60644 3.62486 3.62800 3.64352 3.67188 3.69591 3.70632 3.72973 3.80378 3.83038 3.83934 3.84646 3.85549 3.87666 3.99446 4.00464 4.02273 4.03708 4.04434 4.11015 4.13356 4.13719 4.14847 4.16433 4.18227 4.19427 4.24244 4.31490 4.32363 4.54237 4.57303 4.84578 4.85446 5.10718 5.15218 5.17158 5.29032 5.41680 5.43991 5.66437 5.86937 5.91644 9.75163 9.77930 23.50888 23.60166 23.64651 23.80853 23.83777 23.87792 23.88997 23.94702 23.95323 23.96956 23.97476 23.97899 24.00998 24.02616 24.07689 24.08115 24.09632 24.10177 24.18737 24.19124 24.19652 25.80544 25.85282 25.91693 26.05780 26.44504 26.54357 49.93240 49.98441 50.03313 215.74279 215.77133 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 Cl Cl O O O C C C 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 0.377680 0.535481 0.047766 -0.273341 -0.065055 0.540615 -0.027679 -0.193391 -0.162304 -1.084081 -0.426867 -0.681684 -0.678045 -0.068733 0.269709 0.460562 -0.194327 -0.828840 -0.266072 0.087855 -0.339112 -0.253337 0.151572 -0.099883 -0.158913 -0.268571 0.191169 0.209821 0.162052 0.169175 0.167508 0.179355 0.177909 0.153085 0.212614 0.218932 0.226168 0.180803 0.163853 0.171347 0.165455 0.163404 0.190234 0.167421 0.168070 0.160618 -0.00000 7.31028439e-01 -1.45886078e-01 1.07930631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8581 -0.3708 2.7433 3.3340 -189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265 -22.8952 18.7739 4.1213 -11.1921 -13.5353 3.5265 58.1727 -46.6059 10.3713 19.6554 -46.2471 9.2610 -19.1612 7.9358 1.6138 30.4600 -11546.7569 -3621.0169 -1644.5461 -212.9701 -297.3780 -128.3158 82.3506 23.2638 -11.2077 -2501.1789 -2087.1797 -953.4510 126.5167 17.5848 2.1367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.698247 1.632E-9 8.923E-6 -2.3879135,1.6440271,0.7438864,15.0808645,13.4662255,-3.3332349 C01 [X(C21H20Cl2O3)] 0.6580774 0.0009668 -1.1346897 0.000020647 -0.000016570 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8112,2.9331,.3792;-4.1385,1.68,2.9408;1.308,2.241,-.8189;.264,1.3023,.951;3.4119,-2.3659,-1.0323;-1.5553,.1652,-1.4019;-2.3242,1.2777,-.7262;-.8681,1.5152,-1.172;-1.921,-.1373,-2.8426;-1.1163,-1.0596,-.6264;-2.7058,1.2132,.6929;.2427,1.6574,-.2128;-3.7357,1.8534,1.2422;2.5122,2.4094,-.0393;3.3568,1.1572,.0356;2.9599,-.0476,-.5382;4.5867,1.2293,.7031;3.7855,-1.1649,-.4249;5.4051,.1078,.7933;5.0063,-1.1072,.231;2.2546,-2.9986,-.5875;1.6197,-3.8412,-1.4984;1.7702,-2.85,.7114;.4829,-4.5421,-1.1019;.6289,-3.5553,1.0923;-.019,-4.4015,.1932;-3.0294,1.7969,-1.3636;-.7542,2.1308,-2.0547;-2.2411,.7595,-3.378;-1.0628,-.5659,-3.3692;-2.7366,-.8666,-2.8748;-1.9454,-1.7703,-.5672;-.2906,-1.5506,-1.1471;-.7841,-.8393,.3855;-2.1199,.5924,1.3567;3.0572,3.2036,-.5494;2.2517,2.756,.9626;2.0211,-.1429,-1.0689;4.9001,2.1675,1.1486;6.3559,.1726,1.3097;5.6225,-1.9951,.3005;2.018,-3.9341,-2.5017;2.2688,-2.1905,1.4101;-.0148,-5.1931,-1.8116;.246,-3.4355,2.0995;-.9088,-4.9411,.4956; Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Permethrin-cis/ CONF67 water EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8112,2.9331,.3792;-4.1385,1.68,2.9408;1.308,2.241,-.8189;.264,1.3023,.951;3.4119,-2.3659,-1.0323;-1.5553,.1652,-1.4019;-2.3242,1.2777,-.7262;-.8681,1.5152,-1.172;-1.921,-.1373,-2.8426;-1.1163,-1.0596,-.6264;-2.7058,1.2132,.6929;.2427,1.6574,-.2128;-3.7357,1.8534,1.2422;2.5122,2.4094,-.0393;3.3568,1.1572,.0356;2.9599,-.0476,-.5382;4.5867,1.2293,.7031;3.7855,-1.1649,-.4249;5.4051,.1078,.7933;5.0063,-1.1072,.231;2.2546,-2.9986,-.5875;1.6197,-3.8412,-1.4984;1.7702,-2.85,.7114;.4829,-4.5421,-1.1019;.6289,-3.5553,1.0923;-.019,-4.4015,.1932;-3.0294,1.7969,-1.3636;-.7542,2.1308,-2.0547;-2.2411,.7595,-3.378;-1.0628,-.5659,-3.3692;-2.7366,-.8666,-2.8748;-1.9454,-1.7703,-.5672;-.2906,-1.5506,-1.1471;-.7841,-.8393,.3855;-2.1199,.5924,1.3567;3.0572,3.2036,-.5494;2.2517,2.756,.9626;2.0211,-.1429,-1.0689;4.9001,2.1675,1.1486;6.3559,.1726,1.3097;5.6225,-1.9951,.3005;2.018,-3.9341,-2.5017;2.2688,-2.1905,1.4101;-.0148,-5.1931,-1.8116;.246,-3.4355,2.0995;-.9088,-4.9411,.4956; Optimization Permethrin-cis/ CONF67 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 35 35 16 16 16 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CONF67/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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7514 1.7543 1.3575 1.4444 1.217 1.3967 1.392 1.5118 1.5322 1.5169 1.5147 1.5412 1.4709 1.0832 1.4745 1.0822 1.0924 1.0943 1.0945 1.0936 1.0927 1.0875 1.3312 1.0814 1.5123 1.09 1.0916 1.3922 1.4012 1.3939 1.0826 1.3913 1.0849 1.3871 1.3969 1.0839 1.0831 1.3939 1.3942 1.3931 1.0835 1.3946 1.0825 1.3961 1.0841 1.3944 1.0841 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.603 118.3083 116.6588 120.9034 115.2385 120.3719 113.262 122.067 114.8848 122.0697 111.7789 114.8269 121.3649 115.2131 122.5776 115.0255 113.3568 111.8629 110.2449 109.9017 108.3883 108.3192 108.0187 109.4768 109.7744 113.6437 107.8608 108.2368 107.674 125.288 118.4749 116.234 122.5946 110.0119 127.3826 113.3957 124.626 121.9783 113.3174 104.4266 109.4797 110.3191 110.5352 108.5086 122.4723 118.1089 119.4175 119.423 121.7009 118.8756 120.378 119.5878 120.034 119.7004 118.4777 121.7649 120.4673 119.9166 119.6144 118.5419 119.8023 121.6551 116.4011 122.5586 120.9959 119.3305 119.3099 121.359 119.0054 120.4126 120.5801 120.448 119.3691 120.181 120.7332 119.1378 120.1286 119.4863 120.2579 120.2547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 1.389 -177.4963 81.2943 -158.6179 -42.5983 -63.8407 118.8563 155.0443 -27.3597 143.2482 -3.5547 -1.3928 -148.1958 -140.5945 2.5554 0.8787 144.0286 32.2875 152.9693 -88.0733 -36.2281 84.4537 -156.5889 179.5713 -59.7469 59.2105 82.7022 -159.078 -38.4417 154.7883 -86.9919 33.6443 -63.0384 55.1814 175.8176 1.6694 -143.169 143.2897 -1.5487 -154.6432 24.6878 132.7376 -47.9313 -7.8227 171.5083 127.249 -51.5691 -161.883 19.2989 -16.5216 164.6603 -1.6968 178.3276 178.9587 -1.0169 -3.1772 176.3984 -119.8506 59.7249 120.1369 -60.2875 -179.6734 0.0447 0.7564 -179.5255 -179.6181 0.229 -0.0292 179.8179 -178.0958 -0.8842 2.1781 179.3896 -0.6015 179.877 179.5521 0.0306 177.5037 -2.7757 0.2593 179.9798 0.4853 -179.2298 -179.9918 0.2931 177.7418 -2.5278 0.1055 179.8359 -177.7816 2.7173 -0.2936 -179.7947 0.1409 179.6366 -179.5838 -0.0881 0.2393 -179.5322 179.7395 -0.032 -0.1935 179.4234 -179.6851 -0.0682 0.001 -179.6159 179.7703 0.1534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00169 0.00200 0.00263 0.00383 0.00493 0.01430 0.01685 0.01707 0.01710 0.01732 0.01750 0.01810 0.01839 0.01951 0.02022 0.02062 0.02164 0.02200 0.02227 0.02320 0.02383 0.02401 0.02434 0.02558 0.02682 0.02849 0.02893 0.02939 0.02988 0.03057 0.03291 0.03418 0.03766 0.04397 0.04472 0.04568 0.04659 0.05177 0.05649 0.05996 0.06250 0.06330 0.06684 0.07893 0.09080 0.10104 0.10566 0.10616 0.11005 0.11299 0.11623 0.11828 0.11883 0.12073 0.12088 0.12296 0.12311 0.12411 0.12425 0.13703 0.13924 0.14688 0.15022 0.15378 0.15648 0.16962 0.17524 0.18016 0.18049 0.18508 0.18635 0.19066 0.19257 0.19386 0.19607 0.20013 0.21114 0.21407 0.21556 0.21770 0.23044 0.24526 0.25358 0.25765 0.26877 0.28077 0.29709 0.30107 0.30492 0.31026 0.31656 0.31701 0.32093 0.32983 0.33244 0.33359 0.33635 0.33822 0.33872 0.34140 0.34450 0.34978 0.35193 0.35456 0.35535 0.35656 0.35708 0.35744 0.35789 0.35852 0.35985 0.36039 0.36170 0.36629 0.36840 0.38937 0.39060 0.39557 0.40894 0.43365 0.44297 0.45951 0.46337 0.46497 0.46656 0.48158 0.50799 0.51738 0.61955 0.79289 1.19647 Angle between quadratic step and forces= 81.40 degrees. 1 2 0.00066948 0.00000030 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.30961 3.31516 2.56532 2.72951 2.29980 2.63947 2.63047 2.85696 2.89547 2.86645 2.86240 2.91248 2.77963 2.04694 2.78643 2.04500 2.06438 2.06787 2.06832 2.06657 2.06489 2.05515 2.51569 2.04348 2.85776 2.05988 2.06286 2.63095 2.64780 2.63401 2.04574 2.62926 2.05013 2.62116 2.63983 2.04830 2.04670 2.63402 2.63467 2.63254 2.04756 2.63550 2.04561 2.63819 2.04871 2.63499 2.04871 2.04778 2.05256 2.06487 2.03608 2.11016 2.01129 2.10089 1.97680 2.13047 2.00512 2.13052 1.95091 2.00411 2.11822 2.01085 2.13938 2.00757 1.97845 1.95238 1.92414 1.91815 1.89173 1.89053 1.88528 1.91073 1.91592 1.98346 1.88253 1.88909 1.87927 2.18669 2.06778 2.02867 2.13968 1.92007 2.22325 1.97913 2.17513 2.12892 1.97776 1.82259 1.91078 1.92543 1.92920 1.89383 2.13755 2.06139 2.08423 2.08432 2.12408 2.07477 2.10099 2.08720 2.09499 2.08917 2.06783 2.12520 2.10255 2.09294 2.08766 2.06895 2.09094 2.12328 2.03158 2.13905 2.11178 2.08271 2.08235 2.11811 2.07704 2.10160 2.10452 2.10221 2.08338 2.09755 2.10719 2.07935 2.09664 2.08543 2.09890 2.09884 0.02424 -3.09790 1.41885 -2.76841 -0.74348 -1.11423 2.07443 2.70603 -0.47752 2.50015 -0.06204 -0.02431 -2.58650 -2.45384 0.04460 0.01534 2.51377 0.56352 2.66982 -1.53717 -0.63230 1.47400 -2.73299 3.13411 -1.04278 1.03342 1.44343 -2.77643 -0.67094 2.70157 -1.51829 0.58720 -1.10023 0.96310 3.06860 0.02914 -2.49877 2.50088 -0.02703 -2.69903 0.43088 2.31671 -0.83656 -0.13653 2.99339 2.22091 -0.90005 -2.82539 0.33683 -0.28836 2.87386 -0.02962 3.11240 3.12342 -0.01775 -0.05545 3.07873 -2.09179 1.04240 2.09679 -1.05222 -3.13589 0.00078 0.01320 -3.13331 -3.13493 0.00400 -0.00051 3.13841 -3.10836 -0.01543 0.03801 3.13094 -0.01050 3.13945 3.13378 0.00053 3.09802 -0.04845 0.00453 3.14124 0.00847 -3.12815 -3.14145 0.00512 3.10218 -0.04412 0.00184 3.13873 -3.10287 0.04743 -0.00512 -3.13801 0.00246 3.13525 -3.13433 -0.00154 0.00418 -3.13343 3.13705 -0.00056 -0.00338 3.13153 -3.13610 -0.00119 0.00002 -3.13489 3.13758 0.00268 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 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2.22113 -0.89981 -2.82524 0.33700 -0.28806 2.87419 -0.02952 3.11243 3.12348 -0.01776 -0.05618 3.07802 -2.09259 1.04161 2.09612 -1.05286 -3.13593 0.00082 0.01315 -3.13329 -3.13495 0.00397 -0.00051 3.13840 -3.10819 -0.01536 0.03811 3.13094 -0.01046 3.13945 3.13383 0.00055 3.09790 -0.04851 0.00449 3.14126 0.00845 -3.12823 -3.14143 0.00507 3.10208 -0.04422 0.00182 3.13870 -3.10279 0.04752 -0.00512 -3.13800 0.00248 3.13525 -3.13430 -0.00153 0.00419 -3.13340 3.13705 -0.00054 -0.00338 3.13154 -3.13608 -0.00116 0.00001 -3.13491 3.13756 0.00264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.002508 0.000669 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.415168e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2572.1362656926 46 46 46 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 -0.0549141490 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930001 0.000000 6.273690 6.641914 0.000000 5.361400 4.846056 2.259176 0.000000 9.883902 9.442682 5.069072 5.224793 0.000000 4.629756 5.275143 3.584377 3.184267 5.587157 0.000000 3.185464 4.110988 3.758938 3.084245 6.802415 1.511838 0.000000 4.468159 5.257160 2.320998 2.415426 5.779358 1.532219 1.541219 0.000000 5.306657 6.455090 4.492078 4.608577 6.056751 1.516862 2.577670 2.574987 0.000000 5.532236 5.418896 4.099828 3.157877 4.730301 1.514715 2.632921 2.643667 2.531809 0.000000 2.736625 2.706192 4.410571 2.982397 7.294752 2.609697 1.470917 2.635582 3.865231 3.071326 0.000000 5.245948 5.398245 1.357511 1.217004 5.186742 2.621781 2.645149 1.474513 3.849533 3.065976 3.116356 0.000000 1.751371 1.754308 5.462387 4.048017 8.606084 3.820442 2.489620 3.763745 4.893055 4.340378 1.331246 4.240684 0.000000 7.354017 7.324264 1.444393 2.694554 4.959713 4.841289 5.014314 3.675482 5.830801 5.054169 5.403231 2.397109 6.402162 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7244,-.3452,.4596;-4.9057,.074,-2.3223;.1529,-2.4152,1.189;-.5823,-1.3604,-.6686;4.1079,.6632,.4293;-1.3694,.8127,1.5216;-2.6375,.1021,1.1062;-1.3982,-.7192,1.5125;-1.3667,1.4514,2.8975;-.5342,1.5691,.5094;-3.1332,.1346,-.2783;-.6068,-1.4959,.5405;-4.4033,-.024,-.6444;1.0387,-3.2327,.3932;2.3373,-2.5416,.0423;2.6028,-1.2228,.4008;3.3037,-3.2711,-.6627;3.8189,-.6462,.0383;4.5185,-2.6842,-1.003;4.7855,-1.3572,-.6575;3.3101,1.691,-.0653;3.2473,2.8518,.7039;2.6438,1.6022,-1.2867;2.5048,3.9366,.2429;1.9013,2.6951,-1.7331;1.8271,3.8634,-.9755;-3.4096,.0665,1.865;-1.4572,-1.185,2.4875;-1.9813,.8923,3.6067;-.3464,1.5016,3.2896;-1.7561,2.4724,2.8351;-.9558,2.5672,.3616;.4847,1.6881,.8858;-.473,1.0786,-.4593;-2.4243,.3107,-1.0757;1.2314,-4.1079,1.0138;.5207,-3.5566,-.5114;1.8859,-.6278,.9522;3.1009,-4.2999,-.9409;5.2616,-3.256,-1.5468;5.7194,-.8775,-.9234;3.7735,2.89,1.6503;2.6963,.695,-1.8749;2.4507,4.8375,.8434;1.3761,2.6257,-2.6789;1.2428,4.7057,-1.3267; 0.2490248 0.1016546 0.0864573 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= 708 RedAO= T EigKep= 1.13D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.21D-07 NBFU= 707 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69824700218 -1958.69824700243 -0.000000000252 -1958.69824700 2 1.952046638056e+03 -9.749340326652e+03 3.266500797181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14206 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 2.92D+02 7.10D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 4.29D+01 1.14D+00. 138 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 4.63D-01 6.16D-02. 138 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 1.90D-03 3.46D-03. 138 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 6.35D-06 2.11D-04. 130 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 1.30D-08 8.95D-06. 51 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 2.02D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 3.15D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 874 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.525 -21.265 421.598 17.200 24.194 370.751 430.765 -16.979 431.793 19.280 24.823 400.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT162141.400S 2023-05-13T23:55:29.000 -101.57360 -101.57185 -19.17831 -19.16857 -19.12474 -10.31742 -10.28719 -10.24223 -10.24104 -10.23469 -10.20617 -10.20053 -10.19968 -10.19711 -10.19623 -10.18218 -10.18047 -10.17875 -10.17859 -10.17800 -10.17720 -10.17643 -10.17583 -10.17168 -10.15912 -10.15543 -9.48798 -9.48618 -7.25275 -7.25104 -7.24270 -7.24243 -7.24081 -7.24064 -1.11833 -1.08277 -1.03362 -0.92305 -0.89132 -0.87340 -0.85824 -0.84339 -0.79216 -0.77337 -0.76667 -0.75411 -0.74563 -0.73456 -0.71622 -0.69175 -0.65813 -0.64034 -0.61759 -0.61197 -0.59048 -0.58513 -0.56205 -0.55111 -0.54592 -0.52163 -0.51434 -0.49967 -0.49573 -0.49111 -0.48019 -0.47893 -0.47433 -0.46867 -0.44986 -0.44615 -0.44223 -0.43844 -0.43190 -0.42858 -0.42455 -0.41537 -0.41077 -0.40582 -0.40227 -0.39318 -0.38488 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2.83670 2.84121 2.84906 2.85871 2.86401 2.87107 2.87746 2.88748 2.88985 2.90060 2.90667 2.92336 2.93334 2.94013 2.95322 2.96102 2.96762 2.97400 2.98367 2.98739 3.00017 3.01307 3.03550 3.05894 3.07419 3.08473 3.09585 3.10206 3.11762 3.13714 3.14041 3.14959 3.15680 3.17300 3.19397 3.19472 3.22170 3.22965 3.26817 3.28613 3.30892 3.33521 3.34580 3.36429 3.37468 3.38301 3.39629 3.42017 3.43969 3.45075 3.53150 3.54946 3.55985 3.57574 3.60644 3.62486 3.62800 3.64352 3.67188 3.69591 3.70632 3.72973 3.80378 3.83038 3.83934 3.84646 3.85549 3.87666 3.99446 4.00464 4.02273 4.03708 4.04434 4.11015 4.13356 4.13719 4.14847 4.16433 4.18227 4.19427 4.24244 4.31490 4.32363 4.54237 4.57303 4.84578 4.85446 5.10718 5.15218 5.17158 5.29032 5.41680 5.43991 5.66437 5.86937 5.91644 9.75163 9.77930 23.50888 23.60166 23.64651 23.80853 23.83777 23.87792 23.88997 23.94702 23.95323 23.96956 23.97476 23.97899 24.00998 24.02616 24.07689 24.08115 24.09632 24.10177 24.18737 24.19124 24.19652 25.80544 25.85282 25.91693 26.05780 26.44504 26.54357 49.93240 49.98441 50.03313 215.74279 215.77133 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 Cl Cl O O O C C C 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 0.377680 0.535481 0.047766 -0.273341 -0.065055 0.540615 -0.027679 -0.193391 -0.162304 -1.084081 -0.426867 -0.681684 -0.678045 -0.068733 0.269709 0.460562 -0.194327 -0.828840 -0.266072 0.087855 -0.339112 -0.253337 0.151572 -0.099883 -0.158913 -0.268571 0.191169 0.209821 0.162052 0.169175 0.167508 0.179355 0.177909 0.153085 0.212614 0.218932 0.226168 0.180803 0.163853 0.171347 0.165455 0.163404 0.190234 0.167421 0.168070 0.160618 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.377680 0.535481 0.047766 -0.273341 -0.065055 0.540615 0.163490 0.016430 0.336432 -0.573731 -0.214253 -0.681684 -0.678045 0.376367 0.269709 0.641366 -0.030474 -0.828840 -0.094726 0.253311 -0.339112 -0.089933 0.341806 0.067538 0.009157 -0.107952 -0.00000 7.31028438e-01 -1.45886080e-01 1.07930632e+00 4.17524680e+02 -2.12653288e+01 4.21597706e+02 1.71997454e+01 2.41936398e+01 3.70751397e+02 -3.9887 0.0014 0.0017 0.0018 4.3149 8.0255 17.9155 18.6798 22.7943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8095 18.3837 22.6230 32.0126 44.5727 48.5565 58.8605 64.7235 85.5670 103.2642 134.6996 153.8182 175.1888 193.5426 212.5651 220.4206 233.3183 241.7214 247.4323 257.0680 273.0659 314.9203 321.1965 327.4754 357.6766 389.8615 410.9776 420.4470 422.4721 447.9284 459.0526 482.6677 495.2239 497.1377 521.9319 532.3467 582.1539 615.5513 624.3148 639.6139 643.6641 665.9345 700.1475 706.1162 726.7215 745.5652 770.1443 782.4382 801.6116 809.1721 836.7104 839.9043 845.0131 881.7012 892.8183 904.8373 912.0696 924.2499 940.7600 971.4471 981.5041 984.3301 987.2306 997.4457 1003.8472 1012.3656 1014.7384 1016.5443 1021.9078 1040.7122 1041.6544 1073.8959 1091.2016 1098.3156 1103.4264 1137.7633 1146.3576 1172.8803 1175.6737 1182.9281 1185.1952 1188.3875 1227.7739 1252.5955 1272.0032 1305.3211 1307.0826 1307.3932 1326.2279 1331.3291 1345.4420 1348.8715 1393.1963 1407.2222 1411.0672 1418.9903 1436.9692 1467.1510 1470.0585 1471.7077 1478.4781 1479.6898 1492.4602 1497.8305 1510.6267 1515.4370 1619.3772 1624.0706 1636.2953 1644.8202 1669.7001 1703.4864 3020.2342 3038.9705 3072.4072 3081.1283 3095.3193 3098.5536 3122.4821 3146.6187 3165.9351 3168.7528 3170.3812 3178.0078 3181.3822 3185.1149 3188.8578 3196.3534 3200.1512 3200.8013 3202.3723 3216.7196 6.6767 6.2520 8.7037 6.1222 5.0276 5.9672 6.2229 4.8465 6.2240 5.0431 4.2554 3.3506 4.4069 3.4486 1.7767 3.4831 3.0945 2.2016 2.8143 5.1429 2.2406 4.7707 3.6769 5.0868 4.8596 5.5205 3.2561 3.0469 5.2954 3.0193 4.0227 3.9993 3.4251 3.2171 3.6549 4.0505 7.5483 5.9479 5.6568 5.1693 6.3028 4.0828 2.1383 2.1810 3.8992 3.5690 1.8062 5.0068 2.6436 2.9777 1.7421 2.2251 3.6848 1.8480 1.4212 2.7238 1.4378 1.5620 3.6788 1.5726 3.4880 1.4019 1.3579 1.3263 1.2881 5.9415 5.4089 3.2582 1.4153 2.0725 2.0472 1.4057 2.3423 1.4895 1.7641 1.6800 2.2649 1.1323 1.6645 1.1693 1.2452 2.8820 3.7610 1.9707 3.6855 2.2848 1.2549 1.1267 2.3461 2.1740 1.9264 2.6966 1.4649 1.5263 1.2959 1.2762 1.8463 1.9616 1.3032 1.0432 1.0764 2.2635 1.1029 1.1211 2.2442 2.4297 5.9130 6.1007 6.2918 5.9237 7.4232 10.9827 1.0353 1.0404 1.0599 1.1023 1.1010 1.1029 1.1063 1.0972 1.0884 1.0886 1.0865 1.0896 1.0894 1.0923 1.0929 1.0964 1.0916 1.0955 1.0952 1.0879 0.0012 0.0012 0.0026 0.0037 0.0059 0.0083 0.0127 0.0120 0.0268 0.0317 0.0455 0.0467 0.0797 0.0761 0.0473 0.0997 0.0993 0.0758 0.1015 0.2002 0.0984 0.2788 0.2235 0.3214 0.3663 0.4944 0.3240 0.3173 0.5569 0.3569 0.4995 0.5489 0.4949 0.4685 0.5866 0.6763 1.5072 1.3278 1.2991 1.2460 1.5385 1.0668 0.6176 0.6407 1.2133 1.1689 0.6312 1.8060 1.0009 1.1487 0.7186 0.9248 1.5502 0.8464 0.6675 1.3139 0.7047 0.7862 1.9183 0.8744 1.9798 0.8003 0.7797 0.7775 0.7648 3.5877 3.2815 1.9837 0.8708 1.3225 1.3088 0.9551 1.6433 1.0586 1.2655 1.2813 1.7536 0.9178 1.3555 0.9640 1.0306 2.3981 3.3404 1.8218 3.5134 2.2937 1.2631 1.1347 2.4313 2.2703 2.0546 2.8907 1.6753 1.7809 1.5203 1.5140 2.2462 2.4878 1.6593 1.3312 1.3863 2.9200 1.4474 1.4819 3.0174 3.2876 9.1360 9.4807 9.9255 9.4423 12.1932 18.7775 5.5640 5.6613 5.8949 6.1657 6.2151 6.2387 6.3551 6.4009 6.4273 6.4401 6.4342 6.4840 6.4964 6.5291 6.5481 6.5999 6.5867 6.6125 6.6177 6.6321 0.6431 0.6823 0.3275 1.9282 2.3666 0.7225 0.8825 0.3185 0.7551 1.6633 2.1584 1.6073 1.0154 0.9566 5.3386 0.6262 1.3069 1.6602 2.3492 3.9215 5.1714 7.5232 22.7087 2.4205 3.6654 25.8491 3.0258 2.5553 13.4344 15.1111 1.4510 5.5907 20.9748 9.9335 1.3366 3.3876 1.0391 16.8552 2.1840 2.3598 29.8537 3.3926 61.9985 53.0012 8.3027 8.3129 111.6965 194.5614 15.8983 104.7601 20.2542 23.1679 133.3201 27.6835 63.8796 28.9886 13.0369 19.2726 53.6318 10.0412 39.0235 5.3980 0.1173 0.4338 0.5966 0.6438 5.6422 13.3023 50.6196 20.5921 8.4924 58.7706 424.3382 22.2033 57.2398 154.8363 233.7323 3.4770 11.9506 11.5688 25.1655 158.0491 304.4875 18.0112 337.7430 97.9075 32.0890 27.4180 19.9140 30.1560 8.2023 15.7090 47.1436 114.1421 14.0614 22.6346 115.1720 3.7952 110.1694 2.7766 19.7790 8.3873 18.6300 5.9357 242.4053 26.6383 212.2518 32.9598 8.9122 61.1870 21.6748 544.6183 47.3405 42.2492 23.6104 40.3965 38.5720 43.6150 6.1495 14.8883 1.9444 5.2767 0.9841 11.8846 3.1532 17.4365 26.0122 12.1226 1.4541 5.2783 1.1340 20.6797 0.05 -0.09 -0.12 0.17 0.04 -0.07 0.00 0.02 0.14 0.01 -0.01 0.12 -0.01 -0.01 -0.09 -0.01 0.00 0.11 -0.00 0.02 0.05 -0.03 0.00 0.09 -0.07 -0.01 0.12 0.04 0.01 0.16 0.06 0.04 0.02 -0.00 0.00 0.12 0.09 0.00 -0.04 -0.01 -0.01 0.15 -0.05 -0.00 0.04 -0.01 -0.01 0.03 -0.11 0.01 -0.06 -0.04 -0.00 -0.07 -0.14 0.01 -0.16 -0.11 0.00 -0.17 -0.02 0.00 -0.05 0.06 0.02 -0.07 -0.11 -0.01 -0.01 0.05 0.03 -0.04 -0.12 0.00 0.03 -0.04 0.02 0.01 -0.04 0.02 0.01 -0.07 -0.01 0.09 -0.11 -0.01 0.08 -0.09 -0.02 0.17 -0.06 -0.01 0.11 0.05 0.01 0.14 0.02 0.00 0.21 0.09 0.01 0.16 0.09 0.09 0.06 0.04 0.04 0.20 -0.05 -0.08 0.19 0.04 -0.01 0.10 -0.14 0.01 -0.05 -0.19 0.01 -0.23 -0.13 0.01 -0.25 0.13 0.02 -0.11 -0.17 -0.02 0.01 0.11 0.04 -0.05 -0.18 -0.01 0.06 -0.04 0.02 0.03 -0.01 0.09 -0.03 0.05 0.18 0.00 0.03 -0.06 -0.03 0.01 -0.02 -0.01 -0.04 0.05 -0.03 0.00 -0.10 0.08 0.01 -0.07 0.03 -0.01 -0.10 0.01 -0.01 -0.17 0.11 0.02 -0.06 0.13 0.02 0.01 0.03 0.01 -0.06 -0.01 0.02 0.08 0.00 0.05 -0.02 -0.05 0.06 -0.01 0.01 0.01 0.01 -0.03 0.12 -0.02 0.10 0.01 0.03 0.02 0.12 -0.00 0.14 0.07 0.02 0.10 -0.07 0.01 -0.06 -0.10 0.03 -0.10 -0.07 -0.05 -0.05 -0.13 -0.00 -0.13 -0.11 -0.09 -0.09 -0.14 -0.07 -0.13 -0.00 -0.10 0.02 -0.02 -0.15 -0.01 -0.02 -0.19 0.08 -0.01 -0.19 0.13 0.00 -0.16 0.16 0.02 -0.05 0.17 0.02 -0.08 0.15 0.03 -0.02 0.11 0.04 0.01 0.04 0.03 -0.05 -0.09 0.07 0.02 -0.08 -0.04 0.02 -0.09 0.16 -0.03 0.13 0.17 -0.01 0.21 0.07 0.03 0.13 -0.09 0.08 -0.11 -0.05 -0.07 -0.02 -0.16 0.01 -0.17 -0.11 -0.14 -0.08 -0.17 -0.10 -0.15 -0.06 0.34 0.01 0.02 -0.09 -0.03 0.07 -0.06 0.10 0.04 -0.18 0.04 -0.03 0.03 0.03 0.01 -0.09 -0.05 0.02 -0.11 -0.03 0.02 -0.09 0.01 0.01 -0.04 -0.07 0.01 -0.12 -0.08 0.02 -0.16 -0.03 0.04 -0.12 0.05 -0.00 0.01 -0.02 0.10 -0.07 0.13 0.04 -0.01 0.03 0.03 -0.02 0.07 -0.00 0.05 -0.08 -0.01 0.03 -0.01 -0.05 0.10 -0.16 -0.05 0.09 -0.12 -0.03 0.03 0.03 -0.03 0.02 0.04 -0.02 0.03 0.03 -0.03 0.02 0.04 -0.03 0.03 0.03 -0.03 0.03 0.04 0.02 -0.08 -0.02 0.01 -0.05 0.03 0.01 -0.01 -0.05 0.01 -0.02 -0.07 0.00 -0.04 -0.11 -0.01 -0.14 -0.12 0.00 -0.09 -0.08 0.02 -0.17 -0.06 0.05 -0.34 -0.04 0.18 -0.00 0.20 0.09 -0.18 0.18 0.06 -0.06 0.15 0.00 0.06 -0.11 -0.08 0.14 -0.25 -0.09 0.13 -0.18 -0.03 0.02 0.04 -0.02 0.04 0.03 -0.04 0.02 0.05 -0.02 0.04 0.03 -0.03 0.03 0.05 0.05 -0.08 0.02 -0.00 0.07 0.02 -0.06 -0.09 -0.01 -0.08 -0.11 -0.01 -0.14 0.02 0.20 0.07 -0.04 -0.02 0.03 0.02 -0.00 -0.01 -0.04 -0.01 0.13 -0.04 -0.02 0.10 -0.09 -0.04 0.02 0.04 0.00 -0.05 -0.09 -0.01 0.02 0.01 0.01 -0.03 -0.06 0.00 -0.05 -0.00 0.01 -0.07 -0.03 0.10 -0.05 0.07 -0.07 -0.10 0.03 0.11 -0.07 0.13 -0.06 -0.10 0.11 0.04 -0.03 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Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #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 Permethrin-cis/ CONF67 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 35 35 16 16 16 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2572.1362656926 46 46 46 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 -0.0549141490 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930001 0.000000 6.273690 6.641914 0.000000 5.361400 4.846056 2.259176 0.000000 9.883902 9.442682 5.069072 5.224793 0.000000 4.629756 5.275143 3.584377 3.184267 5.587157 0.000000 3.185464 4.110988 3.758938 3.084245 6.802415 1.511838 0.000000 4.468159 5.257160 2.320998 2.415426 5.779358 1.532219 1.541219 0.000000 5.306657 6.455090 4.492078 4.608577 6.056751 1.516862 2.577670 2.574987 0.000000 5.532236 5.418896 4.099828 3.157877 4.730301 1.514715 2.632921 2.643667 2.531809 0.000000 2.736625 2.706192 4.410571 2.982397 7.294752 2.609697 1.470917 2.635582 3.865231 3.071326 0.000000 5.245948 5.398245 1.357511 1.217004 5.186742 2.621781 2.645149 1.474513 3.849533 3.065976 3.116356 0.000000 1.751371 1.754308 5.462387 4.048017 8.606084 3.820442 2.489620 3.763745 4.893055 4.340378 1.331246 4.240684 0.000000 7.354017 7.324264 1.444393 2.694554 4.959713 4.841289 5.014314 3.675482 5.830801 5.054169 5.403231 2.397109 6.402162 0.000000 8.365918 8.055679 2.470305 3.228707 3.681778 5.213411 5.733140 4.408676 6.149443 5.035989 6.098458 3.163786 7.228056 1.512262 0.000000 8.373505 8.091681 2.836384 3.362680 2.413082 4.601962 5.450976 4.182976 5.398285 4.200824 5.933423 3.224243 7.184320 2.546772 1.392240 0.000000 9.556530 9.018819 3.753572 4.330342 4.161402 6.579306 7.057264 5.775113 7.535901 6.287314 7.292515 4.460017 8.363122 2.499363 1.401155 2.412024 0.000000 9.557370 9.067057 4.230040 4.514522 1.396748 5.589978 6.586770 5.421895 6.282177 4.907046 7.003021 4.534480 8.273934 3.813827 2.405789 1.393860 2.765238 0.000000 10.607861 9.907792 4.892430 5.280371 3.663999 7.298619 7.963651 6.722819 8.182453 6.775469 8.186540 5.483035 9.316823 3.789349 2.422974 2.788615 1.391346 2.393109 0.000000 10.617416 9.936783 5.098033 5.367800 2.392148 6.880425 7.767909 6.584371 7.640412 6.182522 8.066904 5.525541 9.284975 4.319679 2.808257 2.429476 2.420390 1.387057 1.396937 0.000000 9.276004 8.672334 5.329406 4.982621 1.391983 5.018731 6.266655 5.519660 5.541483 3.888902 6.632042 5.085843 7.922930 5.441742 4.344348 3.034471 4.997927 2.394267 4.634868 3.437929 0.000000 9.527435 9.129420 6.127949 5.855979 2.367684 5.112772 6.507950 5.914905 5.297357 3.997830 7.004166 5.812307 8.283658 6.480352 5.509482 4.136335 6.273725 3.606346 5.930936 4.683479 1.393863 0.000000 8.767521 7.771995 5.336090 4.423500 2.443414 4.961484 5.989045 5.437147 5.797834 3.650581 6.045220 4.848083 7.260763 5.364237 4.362541 3.290957 4.957180 2.862228 4.687013 3.706874 1.394208 2.426564 0.000000 9.279022 8.741605 6.838974 6.198324 3.649632 5.138374 6.472370 6.206534 5.311446 3.861498 6.820047 6.267535 8.012130 7.319162 6.483443 5.162705 7.308078 4.771883 7.031452 5.834070 2.405382 1.393082 2.794312 0.000000 8.497224 7.318023 6.140939 4.873300 3.697842 4.983367 5.948592 5.751337 5.802471 3.496849 5.832539 5.387447 6.951717 6.356445 5.546686 4.516191 6.221572 4.240301 6.026594 5.088912 2.403026 2.788386 1.394647 2.410317 0.000000 8.763379 7.842484 6.849005 5.760889 4.173389 5.075387 6.197835 6.131263 5.569360 3.611658 6.244513 6.078158 7.351089 7.269763 6.505421 5.325925 7.292379 5.033119 7.079218 6.009012 2.783353 2.420909 2.424238 1.396069 1.394376 0.000000 2.739141 4.446569 4.394039 4.055785 7.676592 2.199357 1.083196 2.188031 2.675319 3.516200 2.162149 3.471452 2.700443 5.730532 6.568982 6.321024 7.911912 7.489790 8.868325 8.691953 7.177733 7.308925 6.995434 7.251801 6.932639 7.064521 0.000000 4.798576 6.050751 2.406685 3.279880 6.214660 2.220688 2.226550 1.082167 2.669570 3.514233 3.492862 2.147208 4.453722 3.848263 4.713569 4.565011 6.078050 5.841793 7.081011 6.992303 6.124991 6.450497 6.231529 6.853158 6.644399 6.947284 2.401177 0.000000 5.044430 6.661457 4.619510 5.030985 6.872184 2.174486 2.703282 2.706036 1.092422 3.485101 4.122412 4.122372 4.977634 6.038457 6.568649 5.980427 7.968299 6.981667 8.734340 8.308670 6.490071 6.293223 6.770681 6.380310 6.843855 6.657924 2.399042 2.417075 0.000000 6.351632 7.370203 4.472514 4.890287 5.359521 2.155697 3.460562 3.032562 1.094269 2.787408 4.729196 4.075551 5.853386 5.720257 5.839058 4.946203 7.191847 5.703841 7.721034 7.077336 4.965983 4.628530 5.467582 4.831218 5.630614 5.337872 3.670502 3.015795 1.773416 0.000000 5.415694 6.501654 5.499312 5.323949 6.591413 2.151537 3.063426 3.473249 1.094506 2.778109 4.129749 4.725753 5.034486 6.806004 7.049488 6.211245 8.415671 6.973397 8.982833 8.346018 5.889705 5.451557 6.091432 5.197887 5.856078 5.412385 3.076279 3.685968 1.772836 1.770966 0.000000 5.588472 5.387125 5.170928 4.077670 5.410311 2.143570 3.075593 3.510078 2.800826 1.093580 3.326814 4.081971 4.428414 6.133378 6.086605 5.199011 7.299227 5.764500 7.707643 7.028706 4.375884 4.226670 4.075031 3.723605 3.545021 3.348506 3.812432 4.341626 3.793136 3.174969 2.601434 0.000000 6.547445 6.477222 4.127850 3.584476 3.792930 2.146682 3.508858 3.119771 2.744178 1.092692 4.105806 3.383529 5.400453 4.976325 4.694038 3.632467 5.910850 4.157464 6.241472 5.491137 2.981198 3.003200 3.064187 3.090261 3.143160 3.162017 4.330591 3.819800 3.757382 2.550231 3.071759 1.767169 0.000000 5.518008 4.912093 3.913501 2.450434 4.684795 2.190524 2.844153 2.824189 3.493696 1.087536 2.828462 2.765055 4.086135 4.647528 4.610362 3.936638 5.764103 4.652302 6.274514 5.798670 3.852621 4.282329 3.267058 4.186716 3.142147 3.648579 3.879477 3.843985 4.340797 3.774888 3.800266 1.767209 1.760192 0.000000 3.698358 2.786993 4.381959 2.520206 6.712635 2.848017 2.202192 2.968593 4.266882 2.769282 1.081362 3.029742 2.052861 5.167796 5.662023 5.459294 6.768328 6.413690 7.561576 7.412036 5.984176 6.464660 5.234396 6.259557 4.982856 5.541340 3.111005 3.983590 4.739186 4.979229 4.518197 3.051936 3.769290 2.185674 0.000000 7.927634 8.141366 2.014690 3.697093 5.601669 5.588794 5.718406 4.318180 6.419029 5.966539 6.222392 3.228868 7.153808 1.090042 2.149408 3.252717 2.793878 4.430566 4.110917 4.794900 6.254035 7.252349 6.316072 8.181006 7.367171 8.237320 6.299946 4.236029 6.484331 6.255800 7.452651 7.054522 5.845275 5.654619 6.103612 0.000000 7.089210 6.775446 2.080745 2.462610 5.617768 5.176584 5.096710 3.978619 6.345315 5.331740 5.199098 2.573830 6.061561 1.091620 2.153306 3.257908 2.801745 4.432924 4.121310 4.800723 5.959660 7.069545 5.632247 7.788000 6.517879 7.548404 5.849963 4.304713 6.558351 6.386335 7.261652 6.359517 5.427747 4.740805 4.893620 1.770676 0.000000 7.631468 7.572434 2.500834 3.042381 2.622450 3.605086 4.584483 3.332804 4.322815 3.298388 5.223706 2.671464 6.516709 2.795633 2.166627 1.082560 3.406609 2.138257 3.870668 3.395711 2.905309 3.744678 3.249708 4.660455 4.272382 4.887813 5.418305 3.720753 4.930791 3.870520 5.140085 4.316575 2.707639 3.235604 4.855073 3.541602 3.547365 0.000000 9.771726 9.227424 4.096264 4.720219 5.246248 7.224042 7.516424 6.251607 8.232255 7.054198 7.679071 4.878989 8.641986 2.677947 2.154370 3.393633 1.084882 3.850116 2.150305 3.402517 6.058159 7.339784 5.929843 8.342374 7.141193 8.262124 8.326219 6.498731 8.571397 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6.789676 6.470512 4.874998 4.579904 5.335647 6.066651 6.037606 6.324414 3.864023 5.683464 5.593215 6.675405 6.623614 5.918599 5.079420 6.523198 4.904742 6.393577 5.619023 3.383073 3.872488 2.143076 3.395489 1.084129 2.153410 7.078100 7.017165 7.333912 6.312999 6.343346 3.832243 3.792242 3.277086 4.729973 7.681003 6.606825 4.902095 7.345647 7.139539 5.849671 4.955781 2.473277 4.295813 0.000000 8.788908 7.762008 7.630499 6.368867 5.256890 5.485617 6.493781 6.668249 5.936667 4.045651 6.414295 6.735545 7.396870 8.125171 7.456282 6.323096 8.265432 6.094551 8.089852 7.053925 3.866968 3.402756 3.405327 2.155897 2.154339 1.083638 7.304389 7.519212 7.019693 5.839724 5.594756 3.501090 3.817874 4.105186 5.729512 9.119093 8.333796 5.835589 9.203370 8.921232 7.167672 4.308588 4.301102 2.487134 2.484535 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7244,-.3452,.4596;-4.9057,.074,-2.3223;.1529,-2.4152,1.189;-.5823,-1.3604,-.6686;4.1079,.6632,.4293;-1.3694,.8127,1.5216;-2.6375,.1021,1.1062;-1.3982,-.7192,1.5125;-1.3667,1.4514,2.8975;-.5342,1.5691,.5094;-3.1332,.1346,-.2783;-.6068,-1.4959,.5405;-4.4033,-.024,-.6444;1.0387,-3.2327,.3932;2.3373,-2.5416,.0423;2.6028,-1.2228,.4008;3.3037,-3.2711,-.6627;3.8189,-.6462,.0383;4.5185,-2.6842,-1.003;4.7855,-1.3572,-.6575;3.3101,1.691,-.0653;3.2473,2.8518,.7039;2.6438,1.6022,-1.2867;2.5048,3.9366,.2429;1.9013,2.6951,-1.7331;1.8271,3.8634,-.9755;-3.4096,.0665,1.865;-1.4572,-1.185,2.4875;-1.9813,.8923,3.6067;-.3464,1.5016,3.2896;-1.7561,2.4724,2.8351;-.9558,2.5672,.3616;.4847,1.6881,.8858;-.473,1.0786,-.4593;-2.4243,.3107,-1.0757;1.2314,-4.1079,1.0138;.5207,-3.5566,-.5114;1.8859,-.6278,.9522;3.1009,-4.2999,-.9409;5.2616,-3.256,-1.5468;5.7194,-.8775,-.9234;3.7735,2.89,1.6503;2.6963,.695,-1.8749;2.4507,4.8375,.8434;1.3761,2.6257,-2.6789;1.2428,4.7057,-1.3267; 0.2490248 0.1016546 0.0864573 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= 708 RedAO= T EigKep= 1.13D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.21D-07 NBFU= 707 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69824700237 -1958.69824700198 0.000000000390 -1958.69824700 2 1.952046638066e+03 -9.749340326785e+03 3.266500797305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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. PT1937.800S 2023-05-13T23:59:35.000 -101.57360 -101.57185 -19.17831 -19.16857 -19.12474 -10.31742 -10.28719 -10.24223 -10.24104 -10.23469 -10.20617 -10.20053 -10.19968 -10.19711 -10.19623 -10.18218 -10.18047 -10.17875 -10.17859 -10.17800 -10.17720 -10.17643 -10.17583 -10.17168 -10.15912 -10.15543 -9.48798 -9.48618 -7.25275 -7.25104 -7.24270 -7.24243 -7.24081 -7.24064 -1.11833 -1.08277 -1.03362 -0.92305 -0.89132 -0.87340 -0.85824 -0.84339 -0.79216 -0.77337 -0.76667 -0.75411 -0.74563 -0.73456 -0.71622 -0.69175 -0.65813 -0.64034 -0.61759 -0.61197 -0.59048 -0.58513 -0.56205 -0.55111 -0.54592 -0.52163 -0.51434 -0.49967 -0.49573 -0.49111 -0.48019 -0.47893 -0.47433 -0.46867 -0.44986 -0.44615 -0.44223 -0.43844 -0.43190 -0.42858 -0.42455 -0.41537 -0.41077 -0.40582 -0.40227 -0.39318 -0.38488 -0.38286 -0.37960 -0.37325 -0.36778 -0.36172 -0.35955 -0.35311 -0.34762 -0.34441 -0.33866 -0.33322 -0.32747 -0.32243 -0.32063 -0.29829 -0.28879 -0.26749 -0.26069 -0.25492 -0.24670 -0.23423 -0.03173 -0.02822 -0.02217 -0.01809 -0.01319 -0.00839 -0.00540 0.00433 0.01312 0.01605 0.01850 0.01997 0.02791 0.03195 0.03283 0.03489 0.04045 0.04533 0.04759 0.05051 0.05510 0.05647 0.05947 0.06092 0.06613 0.06949 0.07372 0.07946 0.08096 0.08445 0.08734 0.08870 0.09349 0.09679 0.09834 0.10120 0.10577 0.10868 0.10985 0.11392 0.11656 0.11920 0.12145 0.12402 0.12691 0.12947 0.13192 0.13229 0.13644 0.13685 0.14030 0.14156 0.14184 0.14458 0.15121 0.15327 0.15406 0.15828 0.15968 0.16219 0.16510 0.16585 0.17021 0.17439 0.17504 0.17768 0.17907 0.18255 0.18658 0.19104 0.19376 0.19689 0.19791 0.19934 0.20270 0.20474 0.20597 0.20715 0.20992 0.21041 0.21373 0.21755 0.21852 0.22375 0.22443 0.22691 0.22837 0.22924 0.23141 0.23256 0.23510 0.23779 0.24125 0.24467 0.24620 0.24978 0.25150 0.25329 0.25606 0.25810 0.26034 0.26116 0.26194 0.26554 0.27031 0.27204 0.27590 0.27719 0.28151 0.28511 0.28614 0.29140 0.29192 0.29365 0.29674 0.29880 0.30129 0.30646 0.30808 0.31363 0.31739 0.32024 0.32176 0.32620 0.33054 0.33116 0.33271 0.34234 0.34323 0.34393 0.35161 0.35456 0.35595 0.36013 0.36364 0.36510 0.37005 0.37284 0.37861 0.38472 0.38694 0.39183 0.39851 0.40303 0.40632 0.41076 0.41757 0.42220 0.43119 0.43511 0.44114 0.44401 0.45336 0.46015 0.46348 0.46568 0.47692 0.48101 0.48686 0.49265 0.49670 0.49918 0.50385 0.50849 0.51718 0.52640 0.52990 0.53827 0.54170 0.54402 0.55007 0.55345 0.56369 0.56793 0.57244 0.57499 0.57819 0.58243 0.58559 0.58701 0.59434 0.59883 0.60982 0.61214 0.61971 0.62325 0.62904 0.63462 0.63709 0.64330 0.64615 0.65164 0.65912 0.65939 0.66199 0.66788 0.67384 0.67777 0.68146 0.68625 0.68969 0.69661 0.69747 0.70178 0.70565 0.70936 0.71333 0.71598 0.71843 0.72401 0.72627 0.72712 0.73448 0.73726 0.73860 0.74273 0.74546 0.74766 0.75638 0.75914 0.76103 0.76339 0.76954 0.77428 0.78296 0.78649 0.78975 0.80072 0.80273 0.81330 0.81804 0.82330 0.82793 0.83316 0.83850 0.84078 0.84663 0.84977 0.85577 0.86333 0.86713 0.86856 0.87319 0.87750 0.89109 0.89575 0.90023 0.90210 0.90528 0.91741 0.92238 0.93020 0.93276 0.93699 0.94291 0.94751 0.94885 0.95879 0.96469 0.97917 0.98266 0.99151 0.99711 1.00133 1.00450 1.01464 1.01866 1.03061 1.03622 1.04184 1.04632 1.04824 1.05928 1.06833 1.07131 1.07980 1.09152 1.09742 1.10161 1.11617 1.12209 1.12598 1.13354 1.14216 1.14961 1.15710 1.16463 1.17392 1.19687 1.20264 1.21141 1.21692 1.23027 1.23710 1.24455 1.25126 1.28997 1.29462 1.29718 1.31630 1.32050 1.33107 1.34905 1.35445 1.36586 1.37447 1.38124 1.40881 1.41405 1.42879 1.43747 1.45472 1.46018 1.46850 1.47226 1.47808 1.49611 1.50277 1.50907 1.51434 1.51995 1.52103 1.53038 1.54042 1.54177 1.55525 1.56263 1.56889 1.56982 1.57456 1.58196 1.58615 1.59385 1.60029 1.60392 1.61441 1.61579 1.61892 1.63751 1.63990 1.65084 1.66343 1.66717 1.67435 1.67793 1.68722 1.69914 1.70085 1.70773 1.71085 1.71666 1.72397 1.73016 1.73475 1.74810 1.75273 1.76099 1.76569 1.77244 1.78220 1.79639 1.80183 1.80441 1.80841 1.81180 1.82682 1.83556 1.84083 1.84431 1.86636 1.86789 1.88371 1.89645 1.90522 1.90727 1.91277 1.92052 1.92785 1.93061 1.93820 1.94258 1.94806 1.95365 1.96102 1.96619 1.97072 1.97759 1.99018 1.99919 2.00414 2.00703 2.01554 2.02733 2.02953 2.03526 2.04563 2.05720 2.06651 2.07699 2.08710 2.09697 2.10155 2.10800 2.12690 2.14550 2.15518 2.17289 2.17973 2.18969 2.19998 2.20831 2.22546 2.24332 2.24923 2.25283 2.26768 2.27362 2.27988 2.28822 2.29273 2.31604 2.34037 2.34357 2.35122 2.36142 2.36182 2.39631 2.41422 2.41440 2.42521 2.43455 2.44125 2.44589 2.46654 2.46914 2.48730 2.49878 2.50053 2.52190 2.53151 2.53365 2.53877 2.54950 2.55946 2.57386 2.58207 2.58503 2.61143 2.63010 2.64415 2.64518 2.66058 2.67286 2.67719 2.68499 2.69456 2.70724 2.71670 2.72005 2.73581 2.74320 2.74471 2.75324 2.75855 2.76016 2.76330 2.77275 2.78168 2.78675 2.79305 2.80270 2.80563 2.81117 2.81566 2.82422 2.83670 2.84121 2.84906 2.85871 2.86401 2.87107 2.87746 2.88748 2.88985 2.90060 2.90667 2.92336 2.93334 2.94013 2.95322 2.96102 2.96762 2.97400 2.98367 2.98739 3.00017 3.01307 3.03550 3.05894 3.07419 3.08473 3.09585 3.10206 3.11762 3.13714 3.14041 3.14959 3.15680 3.17300 3.19397 3.19472 3.22170 3.22965 3.26817 3.28613 3.30892 3.33521 3.34580 3.36429 3.37468 3.38301 3.39629 3.42017 3.43969 3.45075 3.53150 3.54946 3.55985 3.57574 3.60644 3.62486 3.62800 3.64352 3.67188 3.69591 3.70632 3.72973 3.80378 3.83038 3.83934 3.84646 3.85549 3.87666 3.99446 4.00464 4.02273 4.03708 4.04434 4.11015 4.13356 4.13719 4.14847 4.16433 4.18227 4.19427 4.24244 4.31490 4.32363 4.54237 4.57303 4.84578 4.85446 5.10718 5.15218 5.17158 5.29032 5.41680 5.43991 5.66437 5.86937 5.91644 9.75163 9.77930 23.50888 23.60166 23.64651 23.80853 23.83777 23.87792 23.88997 23.94702 23.95323 23.96956 23.97476 23.97899 24.00998 24.02616 24.07689 24.08115 24.09632 24.10177 24.18737 24.19124 24.19652 25.80544 25.85282 25.91693 26.05780 26.44504 26.54357 49.93240 49.98441 50.03313 215.74279 215.77133 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 Cl Cl O O O C C C 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 0.377680 0.535481 0.047766 -0.273341 -0.065055 0.540615 -0.027679 -0.193391 -0.162304 -1.084081 -0.426867 -0.681684 -0.678045 -0.068733 0.269709 0.460562 -0.194327 -0.828840 -0.266072 0.087855 -0.339112 -0.253337 0.151572 -0.099883 -0.158913 -0.268571 0.191169 0.209821 0.162052 0.169175 0.167508 0.179355 0.177909 0.153085 0.212614 0.218932 0.226168 0.180803 0.163853 0.171347 0.165455 0.163404 0.190234 0.167421 0.168070 0.160618 -0.00000 1.8581 -0.3708 2.7433 3.3340 -189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265 -22.8952 18.7739 4.1213 -11.1921 -13.5353 3.5265 58.1727 -46.6059 10.3713 19.6554 -46.2471 9.2610 -19.1612 7.9358 1.6138 30.4600 -11546.7569 -3621.0169 -1644.5461 -212.9701 -297.3780 -128.3158 82.3506 23.2638 -11.2077 -2501.1789 -2087.1797 -953.4510 126.5167 17.5848 2.1367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Permethrin-cis/CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.698247 RMSD=1.822e-10 Dipole=0.6580774,0.0009668,-1.1346897 Quadrupole=-2.3879134,1.6440271,0.7438863,15.0808642,13.4662255,-3.3332347 PG=C01[X(C21H20Cl2O3)] 0 -4.8111925785 2.9331182412 0.3791571693 0 -4.138510954 1.6799981344 2.9408154919 0 1.3080222162 2.2410048854 -0.818915088 0 0.2640316986 1.3022734507 0.9510406786 0 3.4119268139 -2.3658951448 -1.0323285122 0 -1.5553151523 0.1651564361 -1.4019355012 0 -2.3242061952 1.277713976 -0.7261567257 0 -0.8681118098 1.5151810501 -1.1719766939 0 -1.9210385355 -0.137331458 -2.8426363576 0 -1.1162807228 -1.0596428665 -0.6263861811 0 -2.7058385693 1.2131908367 0.6929239013 0 0.2427236841 1.6573899508 -0.2128049304 0 -3.7357085445 1.8534044888 1.2422050757 0 2.512206848 2.4093604526 -0.0392564956 0 3.3568283513 1.1571814748 0.0355591248 0 2.9598607115 -0.0476031511 -0.5382387732 0 4.5866519595 1.2293384829 0.7030632527 0 3.7854978923 -1.1648902923 -0.4249269131 0 5.4051104996 0.107809621 0.7932924802 0 5.0063237104 -1.1071711065 0.2309548938 0 2.2545712323 -2.9985614122 -0.5874920466 0 1.6196500424 -3.8411802928 -1.4983827582 0 1.7701822816 -2.8500076502 0.7113977121 0 0.4829270495 -4.542115787 -1.1018648839 0 0.62890964 -3.5552931192 1.0923315701 0 -0.0190063467 -4.4015390609 0.1932450585 0 -3.0294479353 1.7969150481 -1.3636337275 0 -0.7542240968 2.1307679086 -2.054681879 0 -2.2410811709 0.7595184723 -3.3780048001 0 -1.0628302972 -0.5658684849 -3.3691901296 0 -2.7365823835 -0.8665762044 -2.8747718671 0 -1.9453537725 -1.7703170343 -0.5672475856 0 -0.2905558394 -1.5505626331 -1.1471086348 0 -0.7840936343 -0.8392607769 0.3854529625 0 -2.119862319 0.5923839933 1.3566812227 0 3.0572203559 3.2036368766 -0.549429631 0 2.251749757 2.7559902165 0.9625636664 0 2.0211081785 -0.142939974 -1.0688904537 0 4.9000592814 2.1675343957 1.148633713 0 6.3558954426 0.1725665179 1.3097020394 0 5.6225468622 -1.9951286902 0.3004722492 0 2.0179673964 -3.9340830046 -2.5017407738 0 2.2687963516 -2.1904816719 1.4101093847 0 -0.0148446413 -5.1931029581 -1.8116345028 0 0.2459674804 -3.4354879304 2.0994743838 0 -0.9088287884 -4.9410743027 0.495551817 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8112,2.9331,.3792;-4.1385,1.68,2.9408;1.308,2.241,-.8189;.264,1.3023,.951;3.4119,-2.3659,-1.0323;-1.5553,.1652,-1.4019;-2.3242,1.2777,-.7262;-.8681,1.5152,-1.172;-1.921,-.1373,-2.8426;-1.1163,-1.0596,-.6264;-2.7058,1.2132,.6929;.2427,1.6574,-.2128;-3.7357,1.8534,1.2422;2.5122,2.4094,-.0393;3.3568,1.1572,.0356;2.9599,-.0476,-.5382;4.5867,1.2293,.7031;3.7855,-1.1649,-.4249;5.4051,.1078,.7933;5.0063,-1.1072,.231;2.2546,-2.9986,-.5875;1.6197,-3.8412,-1.4984;1.7702,-2.85,.7114;.4829,-4.5421,-1.1019;.6289,-3.5553,1.0923;-.019,-4.4015,.1932;-3.0294,1.7969,-1.3636;-.7542,2.1308,-2.0547;-2.2411,.7595,-3.378;-1.0628,-.5659,-3.3692;-2.7366,-.8666,-2.8748;-1.9454,-1.7703,-.5672;-.2906,-1.5506,-1.1471;-.7841,-.8393,.3855;-2.1199,.5924,1.3567;3.0572,3.2036,-.5494;2.2517,2.756,.9626;2.0211,-.1429,-1.0689;4.9001,2.1675,1.1486;6.3559,.1726,1.3097;5.6225,-1.9951,.3005;2.018,-3.9341,-2.5017;2.2688,-2.1905,1.4101;-.0148,-5.1931,-1.8116;.246,-3.4355,2.0995;-.9088,-4.9411,.4956; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #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 Permethrin-cis/ CONF67 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 35 35 16 16 16 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2572.1362656926 46 46 46 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 -0.0549141490 PCM SMD-Coulomb. 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6.789676 6.470512 4.874998 4.579904 5.335647 6.066651 6.037606 6.324414 3.864023 5.683464 5.593215 6.675405 6.623614 5.918599 5.079420 6.523198 4.904742 6.393577 5.619023 3.383073 3.872488 2.143076 3.395489 1.084129 2.153410 7.078100 7.017165 7.333912 6.312999 6.343346 3.832243 3.792242 3.277086 4.729973 7.681003 6.606825 4.902095 7.345647 7.139539 5.849671 4.955781 2.473277 4.295813 0.000000 8.788908 7.762008 7.630499 6.368867 5.256890 5.485617 6.493781 6.668249 5.936667 4.045651 6.414295 6.735545 7.396870 8.125171 7.456282 6.323096 8.265432 6.094551 8.089852 7.053925 3.866968 3.402756 3.405327 2.155897 2.154339 1.083638 7.304389 7.519212 7.019693 5.839724 5.594756 3.501090 3.817874 4.105186 5.729512 9.119093 8.333796 5.835589 9.203370 8.921232 7.167672 4.308588 4.301102 2.487134 2.484535 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7244,-.3452,.4596;-4.9057,.074,-2.3223;.1529,-2.4152,1.189;-.5823,-1.3604,-.6686;4.1079,.6632,.4293;-1.3694,.8127,1.5216;-2.6375,.1021,1.1062;-1.3982,-.7192,1.5125;-1.3667,1.4514,2.8975;-.5342,1.5691,.5094;-3.1332,.1346,-.2783;-.6068,-1.4959,.5405;-4.4033,-.024,-.6444;1.0387,-3.2327,.3932;2.3373,-2.5416,.0423;2.6028,-1.2228,.4008;3.3037,-3.2711,-.6627;3.8189,-.6462,.0383;4.5185,-2.6842,-1.003;4.7855,-1.3572,-.6575;3.3101,1.691,-.0653;3.2473,2.8518,.7039;2.6438,1.6022,-1.2867;2.5048,3.9366,.2429;1.9013,2.6951,-1.7331;1.8271,3.8634,-.9755;-3.4096,.0665,1.865;-1.4572,-1.185,2.4875;-1.9813,.8923,3.6067;-.3464,1.5016,3.2896;-1.7561,2.4724,2.8351;-.9558,2.5672,.3616;.4847,1.6881,.8858;-.473,1.0786,-.4593;-2.4243,.3107,-1.0757;1.2314,-4.1079,1.0138;.5207,-3.5566,-.5114;1.8859,-.6278,.9522;3.1009,-4.2999,-.9409;5.2616,-3.256,-1.5468;5.7194,-.8775,-.9234;3.7735,2.89,1.6503;2.6963,.695,-1.8749;2.4507,4.8375,.8434;1.3761,2.6257,-2.6789;1.2428,4.7057,-1.3267; 0.2490248 0.1016546 0.0864573 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= 708 RedAO= T EigKep= 1.13D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.21D-07 NBFU= 707 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69824700237 -1958.69824700236 0.000000000014 -1958.69824700 2 1.952046638066e+03 -9.749340326785e+03 3.266500797305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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 4.8335 256.51 0.0433 0.000 99 105 0.14515 102 104 0.65950 -1958.52062096 2 Singlet-A 5.0051 247.71 0.0227 0.000 102 103 0.64302 102 105 0.27618 3 Singlet-A 5.0835 243.90 0.0748 0.000 100 104 -0.11664 100 105 -0.11437 102 103 -0.27423 102 105 0.60302 102 107 0.10369 4 Singlet-A 5.1676 239.93 0.0659 0.000 101 103 -0.34619 101 106 0.58172 5 Singlet-A 5.1775 239.47 0.0216 0.000 98 104 -0.12267 98 105 0.21024 99 108 -0.16355 100 104 -0.18905 100 105 -0.18132 101 106 -0.12352 102 105 -0.18418 102 107 0.47436 102 108 0.17232 6 Singlet-A 5.2604 235.69 0.2506 0.000 101 103 0.56483 101 106 0.35478 101 109 -0.16576 7 Singlet-A 5.4249 228.54 0.0581 0.000 98 104 0.10917 99 104 -0.20943 99 105 0.11546 100 103 0.12611 100 104 0.37419 100 105 0.19950 100 107 -0.11593 102 104 -0.12730 102 107 0.41128 8 Singlet-A 5.5092 225.05 0.0016 0.000 96 103 -0.15330 100 103 0.63247 100 104 -0.13053 100 109 -0.10644 9 Singlet-A 5.5306 224.18 0.0003 0.000 101 104 0.70405 10 Singlet-A 5.5524 223.30 0.0004 0.000 102 106 0.69743 PT68901.500S 2023-05-14T03:10:41.000 -101.57360 -101.57185 -19.17831 -19.16857 -19.12474 -10.31742 -10.28719 -10.24223 -10.24104 -10.23469 -10.20617 -10.20053 -10.19968 -10.19711 -10.19623 -10.18218 -10.18047 -10.17875 -10.17859 -10.17800 -10.17720 -10.17643 -10.17583 -10.17168 -10.15912 -10.15543 -9.48798 -9.48618 -7.25275 -7.25104 -7.24270 -7.24243 -7.24081 -7.24064 -1.11833 -1.08277 -1.03362 -0.92305 -0.89132 -0.87340 -0.85824 -0.84339 -0.79216 -0.77337 -0.76667 -0.75411 -0.74563 -0.73456 -0.71622 -0.69175 -0.65813 -0.64034 -0.61759 -0.61197 -0.59048 -0.58513 -0.56205 -0.55111 -0.54592 -0.52163 -0.51434 -0.49967 -0.49573 -0.49111 -0.48019 -0.47893 -0.47433 -0.46867 -0.44986 -0.44615 -0.44223 -0.43844 -0.43190 -0.42858 -0.42455 -0.41537 -0.41077 -0.40582 -0.40227 -0.39318 -0.38488 -0.38286 -0.37960 -0.37325 -0.36778 -0.36172 -0.35955 -0.35311 -0.34762 -0.34441 -0.33866 -0.33322 -0.32747 -0.32243 -0.32063 -0.29829 -0.28879 -0.26749 -0.26069 -0.25492 -0.24670 -0.23423 -0.03173 -0.02822 -0.02217 -0.01809 -0.01319 -0.00839 -0.00540 0.00433 0.01312 0.01605 0.01850 0.01997 0.02791 0.03195 0.03283 0.03489 0.04045 0.04533 0.04759 0.05051 0.05510 0.05647 0.05947 0.06092 0.06613 0.06949 0.07372 0.07946 0.08096 0.08445 0.08734 0.08870 0.09349 0.09679 0.09834 0.10120 0.10577 0.10868 0.10985 0.11392 0.11656 0.11920 0.12145 0.12402 0.12691 0.12947 0.13192 0.13229 0.13644 0.13685 0.14030 0.14156 0.14184 0.14458 0.15121 0.15327 0.15406 0.15828 0.15968 0.16219 0.16510 0.16585 0.17021 0.17439 0.17504 0.17768 0.17907 0.18255 0.18658 0.19104 0.19376 0.19689 0.19791 0.19934 0.20270 0.20474 0.20597 0.20715 0.20992 0.21041 0.21373 0.21755 0.21852 0.22375 0.22443 0.22691 0.22837 0.22924 0.23141 0.23256 0.23510 0.23779 0.24125 0.24467 0.24620 0.24978 0.25150 0.25329 0.25606 0.25810 0.26034 0.26116 0.26194 0.26554 0.27031 0.27204 0.27590 0.27719 0.28151 0.28511 0.28614 0.29140 0.29192 0.29365 0.29674 0.29880 0.30129 0.30646 0.30808 0.31363 0.31739 0.32024 0.32176 0.32620 0.33054 0.33116 0.33271 0.34234 0.34323 0.34393 0.35161 0.35456 0.35595 0.36013 0.36364 0.36510 0.37005 0.37284 0.37861 0.38472 0.38694 0.39183 0.39851 0.40303 0.40632 0.41076 0.41757 0.42220 0.43119 0.43511 0.44114 0.44401 0.45336 0.46015 0.46348 0.46568 0.47692 0.48101 0.48686 0.49265 0.49670 0.49918 0.50385 0.50849 0.51718 0.52640 0.52990 0.53827 0.54170 0.54402 0.55007 0.55345 0.56369 0.56793 0.57244 0.57499 0.57819 0.58243 0.58559 0.58701 0.59434 0.59883 0.60982 0.61214 0.61971 0.62325 0.62904 0.63462 0.63709 0.64330 0.64615 0.65164 0.65912 0.65939 0.66199 0.66788 0.67384 0.67777 0.68146 0.68625 0.68969 0.69661 0.69747 0.70178 0.70565 0.70936 0.71333 0.71598 0.71843 0.72401 0.72627 0.72712 0.73448 0.73726 0.73860 0.74273 0.74546 0.74766 0.75638 0.75914 0.76103 0.76339 0.76954 0.77428 0.78296 0.78649 0.78975 0.80072 0.80273 0.81330 0.81804 0.82330 0.82793 0.83316 0.83850 0.84078 0.84663 0.84977 0.85577 0.86333 0.86713 0.86856 0.87319 0.87750 0.89109 0.89575 0.90023 0.90210 0.90528 0.91741 0.92238 0.93020 0.93276 0.93699 0.94291 0.94751 0.94885 0.95879 0.96469 0.97917 0.98266 0.99151 0.99711 1.00133 1.00450 1.01464 1.01866 1.03061 1.03622 1.04184 1.04632 1.04824 1.05928 1.06833 1.07131 1.07980 1.09152 1.09742 1.10161 1.11617 1.12209 1.12598 1.13354 1.14216 1.14961 1.15710 1.16463 1.17392 1.19687 1.20264 1.21141 1.21692 1.23027 1.23710 1.24455 1.25126 1.28997 1.29462 1.29718 1.31630 1.32050 1.33107 1.34905 1.35445 1.36586 1.37447 1.38124 1.40881 1.41405 1.42879 1.43747 1.45472 1.46018 1.46850 1.47226 1.47808 1.49611 1.50277 1.50907 1.51434 1.51995 1.52103 1.53038 1.54042 1.54177 1.55525 1.56263 1.56889 1.56982 1.57456 1.58196 1.58615 1.59385 1.60029 1.60392 1.61441 1.61579 1.61892 1.63751 1.63990 1.65084 1.66343 1.66717 1.67435 1.67793 1.68722 1.69914 1.70085 1.70773 1.71085 1.71666 1.72397 1.73016 1.73475 1.74810 1.75273 1.76099 1.76569 1.77244 1.78220 1.79639 1.80183 1.80441 1.80841 1.81180 1.82682 1.83556 1.84083 1.84431 1.86636 1.86789 1.88371 1.89645 1.90522 1.90727 1.91277 1.92052 1.92785 1.93061 1.93820 1.94258 1.94806 1.95365 1.96102 1.96619 1.97072 1.97759 1.99018 1.99919 2.00414 2.00703 2.01554 2.02733 2.02953 2.03526 2.04563 2.05720 2.06651 2.07699 2.08710 2.09697 2.10155 2.10800 2.12690 2.14550 2.15518 2.17289 2.17973 2.18969 2.19998 2.20831 2.22546 2.24332 2.24923 2.25283 2.26768 2.27362 2.27988 2.28822 2.29273 2.31604 2.34037 2.34357 2.35122 2.36142 2.36182 2.39631 2.41422 2.41440 2.42521 2.43455 2.44125 2.44589 2.46654 2.46914 2.48730 2.49878 2.50053 2.52190 2.53151 2.53365 2.53877 2.54950 2.55946 2.57386 2.58207 2.58503 2.61143 2.63010 2.64415 2.64518 2.66058 2.67286 2.67719 2.68499 2.69456 2.70724 2.71670 2.72005 2.73581 2.74320 2.74471 2.75324 2.75855 2.76016 2.76330 2.77275 2.78168 2.78675 2.79305 2.80270 2.80563 2.81117 2.81566 2.82422 2.83670 2.84121 2.84906 2.85871 2.86401 2.87107 2.87746 2.88748 2.88985 2.90060 2.90667 2.92336 2.93334 2.94013 2.95322 2.96102 2.96762 2.97400 2.98367 2.98739 3.00017 3.01307 3.03550 3.05894 3.07419 3.08473 3.09585 3.10206 3.11762 3.13714 3.14041 3.14959 3.15680 3.17300 3.19397 3.19472 3.22170 3.22965 3.26817 3.28613 3.30892 3.33521 3.34580 3.36429 3.37468 3.38301 3.39629 3.42017 3.43969 3.45075 3.53150 3.54946 3.55985 3.57574 3.60644 3.62486 3.62800 3.64352 3.67188 3.69591 3.70632 3.72973 3.80378 3.83038 3.83934 3.84646 3.85549 3.87666 3.99446 4.00464 4.02273 4.03708 4.04434 4.11015 4.13356 4.13719 4.14847 4.16433 4.18227 4.19427 4.24244 4.31490 4.32363 4.54237 4.57303 4.84578 4.85446 5.10718 5.15218 5.17158 5.29032 5.41680 5.43991 5.66437 5.86937 5.91644 9.75163 9.77930 23.50888 23.60166 23.64651 23.80853 23.83777 23.87792 23.88997 23.94702 23.95323 23.96956 23.97476 23.97899 24.00998 24.02616 24.07689 24.08115 24.09632 24.10177 24.18737 24.19124 24.19652 25.80544 25.85282 25.91693 26.05780 26.44504 26.54357 49.93240 49.98441 50.03313 215.74279 215.77133 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 Cl Cl O O O C C C 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 0.377680 0.535481 0.047766 -0.273341 -0.065055 0.540615 -0.027679 -0.193391 -0.162304 -1.084081 -0.426867 -0.681684 -0.678044 -0.068733 0.269709 0.460562 -0.194327 -0.828840 -0.266072 0.087855 -0.339112 -0.253337 0.151572 -0.099883 -0.158913 -0.268571 0.191169 0.209821 0.162052 0.169175 0.167508 0.179355 0.177909 0.153085 0.212614 0.218932 0.226168 0.180803 0.163853 0.171347 0.165455 0.163404 0.190234 0.167421 0.168070 0.160618 -0.00000 1.8581 -0.3708 2.7433 3.3340 -189.5099 -147.8409 -162.4934 -11.1921 -13.5353 3.5265 -22.8952 18.7739 4.1213 -11.1921 -13.5353 3.5265 58.1727 -46.6059 10.3713 19.6554 -46.2471 9.2610 -19.1612 7.9358 1.6138 30.4600 -11546.7569 -3621.0169 -1644.5461 -212.9701 -297.3780 -128.3158 82.3506 23.2638 -11.2077 -2501.1789 -2087.1797 -953.4510 126.5167 17.5848 2.1367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Electronic spectrum Permethrin-cis/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.698247 RMSD=1.458e-10 PG=C01 [X(C21H20Cl2O3)] 0 -4.8111925785 2.9331182412 0.3791571693 0 -4.138510954 1.6799981344 2.9408154919 0 1.3080222162 2.2410048854 -0.818915088 0 0.2640316986 1.3022734507 0.9510406786 0 3.4119268139 -2.3658951448 -1.0323285122 0 -1.5553151523 0.1651564361 -1.4019355012 0 -2.3242061952 1.277713976 -0.7261567257 0 -0.8681118098 1.5151810501 -1.1719766939 0 -1.9210385355 -0.137331458 -2.8426363576 0 -1.1162807228 -1.0596428665 -0.6263861811 0 -2.7058385693 1.2131908367 0.6929239013 0 0.2427236841 1.6573899508 -0.2128049304 0 -3.7357085445 1.8534044888 1.2422050757 0 2.512206848 2.4093604526 -0.0392564956 0 3.3568283513 1.1571814748 0.0355591248 0 2.9598607115 -0.0476031511 -0.5382387732 0 4.5866519595 1.2293384829 0.7030632527 0 3.7854978923 -1.1648902923 -0.4249269131 0 5.4051104996 0.107809621 0.7932924802 0 5.0063237104 -1.1071711065 0.2309548938 0 2.2545712323 -2.9985614122 -0.5874920466 0 1.6196500424 -3.8411802928 -1.4983827582 0 1.7701822816 -2.8500076502 0.7113977121 0 0.4829270495 -4.542115787 -1.1018648839 0 0.62890964 -3.5552931192 1.0923315701 0 -0.0190063467 -4.4015390609 0.1932450585 0 -3.0294479353 1.7969150481 -1.3636337275 0 -0.7542240968 2.1307679086 -2.054681879 0 -2.2410811709 0.7595184723 -3.3780048001 0 -1.0628302972 -0.5658684849 -3.3691901296 0 -2.7365823835 -0.8665762044 -2.8747718671 0 -1.9453537725 -1.7703170343 -0.5672475856 0 -0.2905558394 -1.5505626331 -1.1471086348 0 -0.7840936343 -0.8392607769 0.3854529625 0 -2.119862319 0.5923839933 1.3566812227 0 3.0572203559 3.2036368766 -0.549429631 0 2.251749757 2.7559902165 0.9625636664 0 2.0211081785 -0.142939974 -1.0688904537 0 4.9000592814 2.1675343957 1.148633713 0 6.3558954426 0.1725665179 1.3097020394 0 5.6225468622 -1.9951286902 0.3004722492 0 2.0179673964 -3.9340830046 -2.5017407738 0 2.2687963516 -2.1904816719 1.4101093847 0 -0.0148446413 -5.1931029581 -1.8116345028 0 0.2459674804 -3.4354879304 2.0994743838 0 -0.9088287884 -4.9410743027 0.495551817 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8112,2.9331,.3792;-4.1385,1.68,2.9408;1.308,2.241,-.8189;.264,1.3023,.951;3.4119,-2.3659,-1.0323;-1.5553,.1652,-1.4019;-2.3242,1.2777,-.7262;-.8681,1.5152,-1.172;-1.921,-.1373,-2.8426;-1.1163,-1.0596,-.6264;-2.7058,1.2132,.6929;.2427,1.6574,-.2128;-3.7357,1.8534,1.2422;2.5122,2.4094,-.0393;3.3568,1.1572,.0356;2.9599,-.0476,-.5382;4.5867,1.2293,.7031;3.7855,-1.1649,-.4249;5.4051,.1078,.7933;5.0063,-1.1072,.231;2.2546,-2.9986,-.5875;1.6197,-3.8412,-1.4984;1.7702,-2.85,.7114;.4829,-4.5421,-1.1019;.6289,-3.5553,1.0923;-.019,-4.4015,.1932;-3.0294,1.7969,-1.3636;-.7542,2.1308,-2.0547;-2.2411,.7595,-3.378;-1.0628,-.5659,-3.3692;-2.7366,-.8666,-2.8748;-1.9454,-1.7703,-.5672;-.2906,-1.5506,-1.1471;-.7841,-.8393,.3855;-2.1199,.5924,1.3567;3.0572,3.2036,-.5494;2.2517,2.756,.9626;2.0211,-.1429,-1.0689;4.9001,2.1675,1.1486;6.3559,.1726,1.3097;5.6225,-1.9951,.3005;2.018,-3.9341,-2.5017;2.2688,-2.1905,1.4101;-.0148,-5.1931,-1.8116;.246,-3.4355,2.0995;-.9088,-4.9411,.4956; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/water/CON #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 Permethrin-cis/ CONF67 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 35 35 16 16 16 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2572.1362656926 46 46 46 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 -0.0549141490 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930001 0.000000 6.273690 6.641914 0.000000 5.361400 4.846056 2.259176 0.000000 9.883902 9.442682 5.069072 5.224793 0.000000 4.629756 5.275143 3.584377 3.184267 5.587157 0.000000 3.185464 4.110988 3.758938 3.084245 6.802415 1.511838 0.000000 4.468159 5.257160 2.320998 2.415426 5.779358 1.532219 1.541219 0.000000 5.306657 6.455090 4.492078 4.608577 6.056751 1.516862 2.577670 2.574987 0.000000 5.532236 5.418896 4.099828 3.157877 4.730301 1.514715 2.632921 2.643667 2.531809 0.000000 2.736625 2.706192 4.410571 2.982397 7.294752 2.609697 1.470917 2.635582 3.865231 3.071326 0.000000 5.245948 5.398245 1.357511 1.217004 5.186742 2.621781 2.645149 1.474513 3.849533 3.065976 3.116356 0.000000 1.751371 1.754308 5.462387 4.048017 8.606084 3.820442 2.489620 3.763745 4.893055 4.340378 1.331246 4.240684 0.000000 7.354017 7.324264 1.444393 2.694554 4.959713 4.841289 5.014314 3.675482 5.830801 5.054169 5.403231 2.397109 6.402162 0.000000 8.365918 8.055679 2.470305 3.228707 3.681778 5.213411 5.733140 4.408676 6.149443 5.035989 6.098458 3.163786 7.228056 1.512262 0.000000 8.373505 8.091681 2.836384 3.362680 2.413082 4.601962 5.450976 4.182976 5.398285 4.200824 5.933423 3.224243 7.184320 2.546772 1.392240 0.000000 9.556530 9.018819 3.753572 4.330342 4.161402 6.579306 7.057264 5.775113 7.535901 6.287314 7.292515 4.460017 8.363122 2.499363 1.401155 2.412024 0.000000 9.557370 9.067057 4.230040 4.514522 1.396748 5.589978 6.586770 5.421895 6.282177 4.907046 7.003021 4.534480 8.273934 3.813827 2.405789 1.393860 2.765238 0.000000 10.607861 9.907792 4.892430 5.280371 3.663999 7.298619 7.963651 6.722819 8.182453 6.775469 8.186540 5.483035 9.316823 3.789349 2.422974 2.788615 1.391346 2.393109 0.000000 10.617416 9.936783 5.098033 5.367800 2.392148 6.880425 7.767909 6.584371 7.640412 6.182522 8.066904 5.525541 9.284975 4.319679 2.808257 2.429476 2.420390 1.387057 1.396937 0.000000 9.276004 8.672334 5.329406 4.982621 1.391983 5.018731 6.266655 5.519660 5.541483 3.888902 6.632042 5.085843 7.922930 5.441742 4.344348 3.034471 4.997927 2.394267 4.634868 3.437929 0.000000 9.527435 9.129420 6.127949 5.855979 2.367684 5.112772 6.507950 5.914905 5.297357 3.997830 7.004166 5.812307 8.283658 6.480352 5.509482 4.136335 6.273725 3.606346 5.930936 4.683479 1.393863 0.000000 8.767521 7.771995 5.336090 4.423500 2.443414 4.961484 5.989045 5.437147 5.797834 3.650581 6.045220 4.848083 7.260763 5.364237 4.362541 3.290957 4.957180 2.862228 4.687013 3.706874 1.394208 2.426564 0.000000 9.279022 8.741605 6.838974 6.198324 3.649632 5.138374 6.472370 6.206534 5.311446 3.861498 6.820047 6.267535 8.012130 7.319162 6.483443 5.162705 7.308078 4.771883 7.031452 5.834070 2.405382 1.393082 2.794312 0.000000 8.497224 7.318023 6.140939 4.873300 3.697842 4.983367 5.948592 5.751337 5.802471 3.496849 5.832539 5.387447 6.951717 6.356445 5.546686 4.516191 6.221572 4.240301 6.026594 5.088912 2.403026 2.788386 1.394647 2.410317 0.000000 8.763379 7.842484 6.849005 5.760889 4.173389 5.075387 6.197835 6.131263 5.569360 3.611658 6.244513 6.078158 7.351089 7.269763 6.505421 5.325925 7.292379 5.033119 7.079218 6.009012 2.783353 2.420909 2.424238 1.396069 1.394376 0.000000 2.739141 4.446569 4.394039 4.055785 7.676592 2.199357 1.083196 2.188031 2.675319 3.516200 2.162149 3.471452 2.700443 5.730532 6.568982 6.321024 7.911912 7.489790 8.868325 8.691953 7.177733 7.308925 6.995434 7.251801 6.932639 7.064521 0.000000 4.798576 6.050751 2.406685 3.279880 6.214660 2.220688 2.226550 1.082167 2.669570 3.514233 3.492862 2.147208 4.453722 3.848263 4.713569 4.565011 6.078050 5.841793 7.081011 6.992303 6.124991 6.450497 6.231529 6.853158 6.644399 6.947284 2.401177 0.000000 5.044430 6.661457 4.619510 5.030985 6.872184 2.174486 2.703282 2.706036 1.092422 3.485101 4.122412 4.122372 4.977634 6.038457 6.568649 5.980427 7.968299 6.981667 8.734340 8.308670 6.490071 6.293223 6.770681 6.380310 6.843855 6.657924 2.399042 2.417075 0.000000 6.351632 7.370203 4.472514 4.890287 5.359521 2.155697 3.460562 3.032562 1.094269 2.787408 4.729196 4.075551 5.853386 5.720257 5.839058 4.946203 7.191847 5.703841 7.721034 7.077336 4.965983 4.628530 5.467582 4.831218 5.630614 5.337872 3.670502 3.015795 1.773416 0.000000 5.415694 6.501654 5.499312 5.323949 6.591413 2.151537 3.063426 3.473249 1.094506 2.778109 4.129749 4.725753 5.034486 6.806004 7.049488 6.211245 8.415671 6.973397 8.982833 8.346018 5.889705 5.451557 6.091432 5.197887 5.856078 5.412385 3.076279 3.685968 1.772836 1.770966 0.000000 5.588472 5.387125 5.170928 4.077670 5.410311 2.143570 3.075593 3.510078 2.800826 1.093580 3.326814 4.081971 4.428414 6.133378 6.086605 5.199011 7.299227 5.764500 7.707643 7.028706 4.375884 4.226670 4.075031 3.723605 3.545021 3.348506 3.812432 4.341626 3.793136 3.174969 2.601434 0.000000 6.547445 6.477222 4.127850 3.584476 3.792930 2.146682 3.508858 3.119771 2.744178 1.092692 4.105806 3.383529 5.400453 4.976325 4.694038 3.632467 5.910850 4.157464 6.241472 5.491137 2.981198 3.003200 3.064187 3.090261 3.143160 3.162017 4.330591 3.819800 3.757382 2.550231 3.071759 1.767169 0.000000 5.518008 4.912093 3.913501 2.450434 4.684795 2.190524 2.844153 2.824189 3.493696 1.087536 2.828462 2.765055 4.086135 4.647528 4.610362 3.936638 5.764103 4.652302 6.274514 5.798670 3.852621 4.282329 3.267058 4.186716 3.142147 3.648579 3.879477 3.843985 4.340797 3.774888 3.800266 1.767209 1.760192 0.000000 3.698358 2.786993 4.381959 2.520206 6.712635 2.848017 2.202192 2.968593 4.266882 2.769282 1.081362 3.029742 2.052861 5.167796 5.662023 5.459294 6.768328 6.413690 7.561576 7.412036 5.984176 6.464660 5.234396 6.259557 4.982856 5.541340 3.111005 3.983590 4.739186 4.979229 4.518197 3.051936 3.769290 2.185674 0.000000 7.927634 8.141366 2.014690 3.697093 5.601669 5.588794 5.718406 4.318180 6.419029 5.966539 6.222392 3.228868 7.153808 1.090042 2.149408 3.252717 2.793878 4.430566 4.110917 4.794900 6.254035 7.252349 6.316072 8.181006 7.367171 8.237320 6.299946 4.236029 6.484331 6.255800 7.452651 7.054522 5.845275 5.654619 6.103612 0.000000 7.089210 6.775446 2.080745 2.462610 5.617768 5.176584 5.096710 3.978619 6.345315 5.331740 5.199098 2.573830 6.061561 1.091620 2.153306 3.257908 2.801745 4.432924 4.121310 4.800723 5.959660 7.069545 5.632247 7.788000 6.517879 7.548404 5.849963 4.304713 6.558351 6.386335 7.261652 6.359517 5.427747 4.740805 4.893620 1.770676 0.000000 7.631468 7.572434 2.500834 3.042381 2.622450 3.605086 4.584483 3.332804 4.322815 3.298388 5.223706 2.671464 6.516709 2.795633 2.166627 1.082560 3.406609 2.138257 3.870668 3.395711 2.905309 3.744678 3.249708 4.660455 4.272382 4.887813 5.418305 3.720753 4.930791 3.870520 5.140085 4.316575 2.707639 3.235604 4.855073 3.541602 3.547365 0.000000 9.771726 9.227424 4.096264 4.720219 5.246248 7.224042 7.516424 6.251607 8.232255 7.054198 7.679071 4.878989 8.641986 2.677947 2.154370 3.393633 1.084882 3.850116 2.150305 3.402517 6.058159 7.339784 5.929843 8.342374 7.141193 8.262124 8.326219 6.498731 8.571397 7.964815 9.149422 8.081498 6.785069 6.475558 7.197477 2.711638 2.719273 4.306282 0.000000 11.540815 10.726856 5.855807 6.206100 4.538265 8.363031 8.983888 7.755490 9.265289 7.816661 9.142119 6.472526 10.230848 4.647244 3.404014 3.872520 2.148255 3.377080 1.083912 2.150062 5.520531 6.813775 5.524734 7.907948 6.836853 7.925168 9.892922 8.106012 9.809542 8.801978 10.062942 8.729747 7.292490 7.270315 8.486279 4.850259 4.861954 4.954556 2.474934 0.000000 11.539356 10.759006 6.149226 6.325329 2.607809 7.686789 8.655423 7.524562 8.380705 6.866294 8.933607 6.522794 10.162431 5.402699 3.891108 3.403849 3.410623 2.142487 2.170829 1.083066 3.624723 4.760984 3.967416 5.905030 5.291273 6.134283 9.591968 7.951917 9.108014 7.759090 9.012816 7.620800 6.103926 6.510629 8.231385 5.859215 5.862915 4.275058 4.309191 2.501049 0.000000 10.104229 9.951962 6.439537 6.512866 2.561544 5.548124 7.012132 6.308106 5.481542 4.647889 7.682100 6.297244 8.978693 6.822564 5.843921 4.455023 6.597714 3.886611 6.218270 4.938555 2.143719 1.083520 3.400129 2.164649 3.871733 3.410385 7.721142 6.683362 6.398221 4.646359 5.670493 4.912439 3.584059 5.075959 7.245547 7.472524 7.537449 4.052880 7.672120 7.085851 4.960336 0.000000 8.800022 7.640501 5.052693 4.053290 2.702410 5.299100 6.139030 5.499027 6.313160 4.109119 6.070118 4.641652 7.241221 4.828919 3.778895 2.977509 4.191365 2.592215 3.936886 3.171439 2.154903 3.406688 1.082492 3.876793 2.157063 3.406402 7.187794 6.310042 7.208851 6.048207 6.720621 4.673921 3.674118 3.492257 5.196876 5.792920 4.966706 3.224782 5.097472 4.722124 3.537951 4.290179 0.000000 9.687104 9.318258 7.615867 7.063998 4.510342 5.590335 6.955781 6.792518 5.500670 4.438859 7.386126 7.039308 8.533700 8.205167 7.423370 6.078370 8.291274 5.708945 8.016310 6.788162 3.385969 2.144154 3.878416 1.084128 3.395565 2.155489 7.625542 7.365110 6.545483 4.993551 5.220819 4.121993 3.712911 4.937092 6.923957 9.029728 8.719043 5.495536 9.332655 8.894913 6.816760 2.488715 4.960885 0.000000 8.312250 6.789676 6.470512 4.874998 4.579904 5.335647 6.066651 6.037606 6.324414 3.864023 5.683464 5.593215 6.675405 6.623614 5.918599 5.079420 6.523198 4.904742 6.393577 5.619023 3.383073 3.872488 2.143076 3.395489 1.084129 2.153410 7.078100 7.017165 7.333912 6.312999 6.343346 3.832243 3.792242 3.277086 4.729973 7.681003 6.606825 4.902095 7.345647 7.139539 5.849671 4.955781 2.473277 4.295813 0.000000 8.788908 7.762008 7.630499 6.368867 5.256890 5.485617 6.493781 6.668249 5.936667 4.045651 6.414295 6.735545 7.396870 8.125171 7.456282 6.323096 8.265432 6.094551 8.089852 7.053925 3.866968 3.402756 3.405327 2.155897 2.154339 1.083638 7.304389 7.519212 7.019693 5.839724 5.594756 3.501090 3.817874 4.105186 5.729512 9.119093 8.333796 5.835589 9.203370 8.921232 7.167672 4.308588 4.301102 2.487134 2.484535 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7244,-.3452,.4596;-4.9057,.074,-2.3223;.1529,-2.4152,1.189;-.5823,-1.3604,-.6686;4.1079,.6632,.4293;-1.3694,.8127,1.5216;-2.6375,.1021,1.1062;-1.3982,-.7192,1.5125;-1.3667,1.4514,2.8975;-.5342,1.5691,.5094;-3.1332,.1346,-.2783;-.6068,-1.4959,.5405;-4.4033,-.024,-.6444;1.0387,-3.2327,.3932;2.3373,-2.5416,.0423;2.6028,-1.2228,.4008;3.3037,-3.2711,-.6627;3.8189,-.6462,.0383;4.5185,-2.6842,-1.003;4.7855,-1.3572,-.6575;3.3101,1.691,-.0653;3.2473,2.8518,.7039;2.6438,1.6022,-1.2867;2.5048,3.9366,.2429;1.9013,2.6951,-1.7331;1.8271,3.8634,-.9755;-3.4096,.0665,1.865;-1.4572,-1.185,2.4875;-1.9813,.8923,3.6067;-.3464,1.5016,3.2896;-1.7561,2.4724,2.8351;-.9558,2.5672,.3616;.4847,1.6881,.8858;-.473,1.0786,-.4593;-2.4243,.3107,-1.0757;1.2314,-4.1079,1.0138;.5207,-3.5566,-.5114;1.8859,-.6278,.9522;3.1009,-4.2999,-.9409;5.2616,-3.256,-1.5468;5.7194,-.8775,-.9234;3.7735,2.89,1.6503;2.6963,.695,-1.8749;2.4507,4.8375,.8434;1.3761,2.6257,-2.6789;1.2428,4.7057,-1.3267; 0.2490248 0.1016546 0.0864573 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= 1210 RedAO= T EigKep= 1.03D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 8.96D-07 NBFU= 1206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1340 1340 1340 1340 1340 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.70385593931 -1958.78008036242 -0.076224423113 -1958.77979924534 0.000281117086 -1958.78057810126 -0.000778855921 -1958.78061262603 -0.000034524774 -1958.78061714238 -0.000004516351 -1958.78061771456 -0.000000572176 -1958.78061773875 -0.000000024185 -1958.78061774063 -0.000000001883 -1958.78061774121 -0.000000000579 -1958.78061774128 -0.000000000069 -1958.78061774 11 1.951699844298e+03 -9.749491104606e+03 3.266915998155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 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. PT54415.800S 2023-05-14T05:08:57.000 -101.57144 -101.56975 -19.17721 -19.16780 -19.12260 -10.31381 -10.28495 -10.24018 -10.23883 -10.23244 -10.20489 -10.19883 -10.19788 -10.19537 -10.19463 -10.18058 -10.17850 -10.17723 -10.17700 -10.17610 -10.17549 -10.17461 -10.17404 -10.17003 -10.15790 -10.15404 -9.48576 -9.48400 -7.24979 -7.24812 -7.24091 -7.24062 -7.23906 -7.23888 -1.11402 -1.07940 -1.02961 -0.91903 -0.88921 -0.87111 -0.85610 -0.84034 -0.78989 -0.77123 -0.76455 -0.75233 -0.74386 -0.73284 -0.71425 -0.69097 -0.65634 -0.63822 -0.61588 -0.61010 -0.58879 -0.58344 -0.56011 -0.54947 -0.54424 -0.51987 -0.51290 -0.49773 -0.49408 -0.48959 -0.47831 -0.47746 -0.47285 -0.46700 -0.44843 -0.44484 -0.44080 -0.43665 -0.43100 -0.42714 -0.42323 -0.41437 -0.40971 -0.40466 -0.40136 -0.39216 -0.38398 -0.38200 -0.37898 -0.37188 -0.36648 -0.36052 -0.35859 -0.35202 -0.34654 -0.34333 -0.33803 -0.33233 -0.32682 -0.32138 -0.31952 -0.29713 -0.28815 -0.26697 -0.26021 -0.25426 -0.24589 -0.23359 -0.03226 -0.02828 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0.71142 0.71437 0.72118 0.72192 0.73089 0.73738 0.73911 0.73975 0.74397 0.74923 0.75104 0.75559 0.75878 0.76238 0.76544 0.76918 0.77295 0.77651 0.78406 0.78420 0.78636 0.79274 0.79827 0.80072 0.80620 0.81176 0.81478 0.81672 0.82391 0.82445 0.83316 0.83984 0.84676 0.85063 0.85616 0.86339 0.86765 0.87484 0.87902 0.88364 0.88978 0.89253 0.89691 0.90015 0.90198 0.91092 0.91246 0.91882 0.92822 0.93533 0.93871 0.94140 0.95330 0.95428 0.96068 0.96580 0.96797 0.97357 0.97805 0.98051 0.98945 0.99597 0.99761 1.00402 1.00932 1.01146 1.01670 1.02086 1.03152 1.03584 1.04190 1.04640 1.05489 1.06037 1.07152 1.07440 1.07565 1.07882 1.08562 1.08747 1.09382 1.09540 1.10184 1.10719 1.11338 1.11629 1.11979 1.12137 1.12797 1.13228 1.13618 1.14114 1.14281 1.14819 1.15267 1.15590 1.15794 1.15999 1.16590 1.16642 1.17118 1.17624 1.17759 1.18368 1.18966 1.19154 1.19435 1.19587 1.19981 1.20392 1.21004 1.21312 1.21672 1.21871 1.22109 1.22567 1.22930 1.23056 1.23849 1.24260 1.24456 1.24936 1.25483 1.25721 1.25953 1.26316 1.26509 1.26760 1.27419 1.27582 1.28122 1.28452 1.29184 1.29374 1.29756 1.29967 1.30513 1.30890 1.31300 1.31543 1.32182 1.32383 1.32648 1.33163 1.33337 1.33691 1.33923 1.34253 1.34861 1.35249 1.35553 1.35898 1.36227 1.36501 1.37113 1.37428 1.37644 1.38282 1.39021 1.39223 1.39488 1.39681 1.39805 1.40018 1.40080 1.40766 1.41652 1.41950 1.42074 1.42468 1.43173 1.43377 1.43846 1.44222 1.44679 1.45053 1.45373 1.45739 1.46091 1.46630 1.47197 1.47384 1.48160 1.48657 1.48963 1.49273 1.49689 1.50359 1.51228 1.51357 1.52191 1.52549 1.53104 1.53551 1.53938 1.54574 1.54838 1.55554 1.55726 1.56643 1.57218 1.57419 1.57859 1.58587 1.59252 1.59443 1.59959 1.60195 1.61227 1.61996 1.62675 1.63109 1.64055 1.64660 1.64749 1.65235 1.65830 1.66426 1.66646 1.67693 1.68555 1.69034 1.70647 1.71178 1.71559 1.72726 1.73235 1.73677 1.74098 1.74567 1.75875 1.76064 1.76843 1.77645 1.78347 1.79273 1.80754 1.81286 1.81702 1.82310 1.83062 1.83456 1.83921 1.85049 1.85166 1.86365 1.87180 1.88130 1.88878 1.89922 1.90809 1.91468 1.92276 1.92878 1.93723 1.94462 1.94880 1.95755 1.96399 1.96604 1.98122 1.98405 1.99138 2.00304 2.00583 2.01621 2.02899 2.03496 2.04047 2.04772 2.04897 2.05422 2.05908 2.05986 2.06628 2.07082 2.07294 2.08346 2.08482 2.08588 2.09295 2.09947 2.10527 2.12274 2.12820 2.13196 2.13811 2.14214 2.15761 2.16724 2.17163 2.17713 2.18444 2.19196 2.20382 2.20974 2.21647 2.22474 2.23147 2.24016 2.24647 2.25479 2.25973 2.27413 2.28154 2.29021 2.29709 2.30413 2.31141 2.32717 2.34192 2.34506 2.35582 2.36491 2.37231 2.38541 2.38714 2.39381 2.40314 2.40838 2.41478 2.42026 2.42696 2.43090 2.44754 2.45242 2.45393 2.46686 2.47870 2.48589 2.49203 2.49645 2.51494 2.51900 2.53781 2.55247 2.55948 2.56879 2.57609 2.58795 2.60688 2.60935 2.62689 2.63006 2.63577 2.66403 2.66914 2.67470 2.69679 2.73347 2.74120 2.75673 2.77254 2.77964 2.78141 2.79266 2.79404 2.80064 2.81016 2.81206 2.82001 2.82558 2.83114 2.83899 2.84409 2.84664 2.85123 2.85476 2.85944 2.86965 2.87693 2.88111 2.88942 2.89394 2.90312 2.90777 2.91028 2.92010 2.92646 2.93041 2.93839 2.94029 2.94683 2.95538 2.96078 2.96425 2.96783 2.97671 2.98418 2.98517 2.99183 2.99352 3.00592 3.00985 3.01587 3.01909 3.02839 3.03246 3.03599 3.03901 3.04428 3.05276 3.06899 3.07177 3.07482 3.08061 3.08988 3.09833 3.10454 3.10902 3.11729 3.11956 3.12484 3.14013 3.14456 3.14762 3.15829 3.16227 3.17447 3.18361 3.19307 3.19707 3.20514 3.21716 3.22403 3.23081 3.23614 3.25099 3.25445 3.26248 3.26621 3.26906 3.27514 3.27908 3.28820 3.28916 3.29542 3.30551 3.30941 3.31750 3.32452 3.32948 3.33070 3.33747 3.33883 3.34378 3.35357 3.36181 3.36603 3.36994 3.38204 3.39210 3.39974 3.40416 3.41326 3.41395 3.42400 3.42846 3.43005 3.43597 3.43996 3.45035 3.46248 3.46556 3.47493 3.48135 3.49271 3.50452 3.51855 3.52614 3.52648 3.53568 3.54156 3.55086 3.56065 3.56275 3.56839 3.57867 3.58000 3.58583 3.59337 3.59868 3.60829 3.61935 3.62860 3.62976 3.64651 3.65019 3.66595 3.67609 3.68012 3.68176 3.68853 3.69013 3.70079 3.71077 3.71883 3.71940 3.72396 3.73223 3.73397 3.74450 3.75309 3.76416 3.77447 3.79027 3.79385 3.79917 3.80431 3.81120 3.81752 3.82740 3.83657 3.84192 3.85036 3.86684 3.86760 3.89082 3.89541 3.90901 3.91467 3.93061 3.94157 3.96010 3.97079 3.98570 3.98714 3.99176 3.99512 4.03252 4.03615 4.04820 4.06320 4.07650 4.09017 4.11873 4.14799 4.15251 4.16954 4.18943 4.19433 4.20405 4.20662 4.21289 4.22209 4.22745 4.23909 4.24637 4.27431 4.27938 4.28551 4.30665 4.31312 4.32061 4.33355 4.33485 4.34509 4.34746 4.35118 4.35590 4.35950 4.36599 4.37426 4.38174 4.38744 4.39618 4.39749 4.40778 4.41692 4.41824 4.42974 4.43706 4.45715 4.46587 4.47172 4.47272 4.48203 4.48654 4.49401 4.50288 4.50627 4.52454 4.53316 4.54192 4.54914 4.54995 4.55620 4.56444 4.56567 4.57758 4.57921 4.58855 4.60173 4.60479 4.61267 4.61803 4.62454 4.63137 4.64411 4.65614 4.67248 4.68166 4.69238 4.69748 4.72337 4.74773 4.75476 4.76091 4.76659 4.77485 4.78746 4.79199 4.82491 4.83486 4.84973 4.86280 4.88908 4.90003 4.91028 4.91602 4.95416 4.96562 5.00727 5.01678 5.01917 5.06198 5.10184 5.12918 5.15524 5.16882 5.17974 5.18447 5.19813 5.20294 5.21331 5.23362 5.24548 5.25685 5.26115 5.29276 5.31687 5.33584 5.34573 5.34909 5.35705 5.39663 5.43185 5.45741 5.47443 5.48902 5.51644 5.52300 5.53180 5.54543 5.56847 5.57724 5.59702 5.62360 5.63197 5.63708 5.68208 5.71942 5.73286 5.74858 5.78727 5.80054 5.81692 5.82586 5.83398 5.84075 5.85186 5.88900 5.89860 5.92000 5.92824 5.93449 5.93970 5.95347 5.96365 5.97878 5.98744 5.99500 6.00893 6.01140 6.04438 6.13127 6.16871 6.21233 6.25958 6.35830 6.43258 6.46051 6.55232 6.64985 6.69436 6.76182 6.79275 6.95306 7.06206 7.09095 7.10106 7.11949 7.13250 7.14681 7.14900 7.17722 7.18269 7.19351 7.19977 7.21393 7.22409 7.23472 7.23938 7.24120 7.27883 7.28818 7.29778 7.32118 7.32835 7.33052 7.33952 7.34173 7.34902 7.35794 7.36794 7.37708 7.39268 7.39958 7.40753 7.41827 7.43273 7.43755 7.44381 7.45103 7.46242 7.46488 7.47674 7.48717 7.49926 7.51547 7.54238 7.55816 7.56660 7.59362 7.60604 7.63021 7.63565 7.63702 7.64711 7.65349 7.66878 7.68449 7.69113 7.71201 7.73055 7.75157 7.80209 7.81957 7.83617 7.86471 7.87686 7.91959 7.92575 7.94316 7.95154 7.96016 7.96440 7.97372 7.97698 7.98345 8.00306 8.01899 8.03828 8.05704 8.06389 8.11018 8.11362 8.13627 8.14061 8.14555 8.18725 8.19842 8.21671 8.25324 8.28449 8.29459 8.30425 8.30950 8.37713 8.38740 8.43370 8.46493 8.48382 8.52188 8.56470 8.59257 8.60977 8.67968 8.71414 8.74482 8.76495 9.03733 9.38565 9.40002 9.99852 10.04441 14.43000 14.45109 14.46961 14.47475 14.50486 14.51212 14.58198 14.64121 14.69956 14.80968 14.95852 15.04139 15.10004 15.11670 15.22788 24.00776 24.03765 24.07163 24.33823 24.42532 24.47082 24.58392 24.66309 24.75633 24.96575 24.97022 24.98042 24.99175 25.16638 25.38274 25.39366 25.40700 25.41542 25.71478 25.80244 25.80759 25.88011 26.03024 26.59628 26.61652 27.66790 28.26559 50.26113 50.30020 50.50875 216.01788 216.06336 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 Cl Cl O O O C C C 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 -0.371866 -0.313650 -0.559494 -0.734925 -0.862706 0.870905 0.099855 -0.353905 -0.113176 -1.101242 0.592859 0.411221 -0.596059 0.347432 0.896191 -0.234778 -0.879937 0.410696 -0.073044 -0.374810 0.718507 -0.140520 -0.621899 0.002908 -0.025538 -0.433368 0.165661 0.152017 0.159566 0.166847 0.161728 0.161893 0.246504 0.182583 0.200267 0.180346 0.193667 0.201254 0.154061 0.156842 0.165297 0.156428 0.184703 0.153323 0.147081 0.150273 -0.00000 1.9006 -0.3883 2.8811 3.4733 -188.2550 -148.0609 -162.1516 -10.8339 -13.1034 3.2134 -22.0992 18.0949 4.0043 -10.8339 -13.1034 3.2134 57.8754 -46.9932 10.5022 17.5790 -44.4240 10.5310 -18.9246 7.0116 2.4704 29.5775 -11490.7562 -3633.4745 -1645.3047 -202.8258 -283.5612 -124.3584 77.9843 24.6728 -12.4617 -2496.4295 -2083.4012 -952.6758 122.8425 19.1093 2.4254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Single Point Permethrin-cis/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7806177 RMSD=9.746e-09 Dipole=0.6732398,0.009603,-1.1891108 Quadrupole=-2.2943031,1.6056366,0.6886666,14.5618675,12.9583752,-3.3570677 PG=C01 [X(C21H20Cl2O3)] 0 -4.8111925785 2.9331182412 0.3791571693 0 -4.138510954 1.6799981344 2.9408154919 0 1.3080222162 2.2410048854 -0.818915088 0 0.2640316986 1.3022734507 0.9510406786 0 3.4119268139 -2.3658951448 -1.0323285122 0 -1.5553151523 0.1651564361 -1.4019355012 0 -2.3242061952 1.277713976 -0.7261567257 0 -0.8681118098 1.5151810501 -1.1719766939 0 -1.9210385355 -0.137331458 -2.8426363576 0 -1.1162807228 -1.0596428665 -0.6263861811 0 -2.7058385693 1.2131908367 0.6929239013 0 0.2427236841 1.6573899508 -0.2128049304 0 -3.7357085445 1.8534044888 1.2422050757 0 2.512206848 2.4093604526 -0.0392564956 0 3.3568283513 1.1571814748 0.0355591248 0 2.9598607115 -0.0476031511 -0.5382387732 0 4.5866519595 1.2293384829 0.7030632527 0 3.7854978923 -1.1648902923 -0.4249269131 0 5.4051104996 0.107809621 0.7932924802 0 5.0063237104 -1.1071711065 0.2309548938 0 2.2545712323 -2.9985614122 -0.5874920466 0 1.6196500424 -3.8411802928 -1.4983827582 0 1.7701822816 -2.8500076502 0.7113977121 0 0.4829270495 -4.542115787 -1.1018648839 0 0.62890964 -3.5552931192 1.0923315701 0 -0.0190063467 -4.4015390609 0.1932450585 0 -3.0294479353 1.7969150481 -1.3636337275 0 -0.7542240968 2.1307679086 -2.054681879 0 -2.2410811709 0.7595184723 -3.3780048001 0 -1.0628302972 -0.5658684849 -3.3691901296 0 -2.7365823835 -0.8665762044 -2.8747718671 0 -1.9453537725 -1.7703170343 -0.5672475856 0 -0.2905558394 -1.5505626331 -1.1471086348 0 -0.7840936343 -0.8392607769 0.3854529625 0 -2.119862319 0.5923839933 1.3566812227 0 3.0572203559 3.2036368766 -0.549429631 0 2.251749757 2.7559902165 0.9625636664 0 2.0211081785 -0.142939974 -1.0688904537 0 4.9000592814 2.1675343957 1.148633713 0 6.3558954426 0.1725665179 1.3097020394 0 5.6225468622 -1.9951286902 0.3004722492 0 2.0179673964 -3.9340830046 -2.5017407738 0 2.2687963516 -2.1904816719 1.4101093847 0 -0.0148446413 -5.1931029581 -1.8116345028 0 0.2459674804 -3.4354879304 2.0994743838 0 -0.9088287884 -4.9410743027 0.495551817