Gaussian 16 GINC-CIBELES05 APULGAR Optimization Cypermethrin-theta CONF13 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0029,-.977,-2.0784;4.8037,-.4619,.1146;-1.688,-1.4506,-.2189;-2.1602,-1.6672,1.9505;-1.1885,3.5764,.4605;-3.319,-.9224,-3.0331;.6041,-3.4529,.5982;1.0722,-2.1026,.1282;.0283,-2.1958,1.2191;-.2194,-4.2822,-.3553;1.4952,-4.282,1.4898;2.3984,-1.5771,.48;-1.3692,-1.7593,1.0444;3.2744,-1.0797,-.3832;-2.9865,-.9215,-.4409;-3.1336,.4907,.0817;-3.1563,-.9343,-1.8947;-2.0539,1.3634,0;-4.3454,.8995,.6123;-2.1959,2.6574,.4796;-4.4766,2.2061,1.0671;-3.4106,3.0852,1.0093;.0611,3.1741,.0314;.9455,2.613,.9392;.4138,3.3625,-1.2947;2.2103,2.2391,.5064;1.6819,2.9853,-1.7154;2.5805,2.4231,-.8192;.707,-1.8199,-.8518;.3733,-2.005,2.2295;-.9238,-4.9116,.1913;.4364,-4.9417,-.9258;-.7821,-3.6869,-1.0716;.9047,-5.0283,2.0233;2.0225,-3.6869,2.2343;2.2396,-4.8123,.8936;2.6894,-1.5886,1.5237;-3.7609,-1.5663,-.0129;-1.1167,1.0306,-.4272;-5.1766,.2092,.6756;-5.4174,2.5393,1.4838;-3.5112,4.0989,1.3758;.6508,2.4722,1.9711;-.2937,3.7982,-1.9885;2.9074,1.8045,1.2105;1.9654,3.1303,-2.7492;3.5672,2.1319,-1.1531; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500854/Gau-515162.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500854/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-theta CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7199 1.7229 1.339 1.4196 1.2063 1.3637 1.3812 1.1501 1.5044 1.5158 1.5083 1.5087 1.5128 1.4693 1.0834 1.4744 1.0846 1.0914 1.0911 1.0882 1.091 1.0892 1.0913 1.3266 1.0836 1.513 1.4638 1.0949 1.3907 1.3846 1.3873 1.0824 1.3897 1.0823 1.3925 1.383 1.0816 1.0825 1.386 1.385 1.3881 1.0825 1.3883 1.0825 1.3886 1.0818 1.3881 1.0817 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8184 118.4538 117.7652 119.6078 120.501 115.9776 113.1998 121.8079 114.3296 118.1764 115.8356 115.3091 123.8505 113.9953 123.3955 116.1991 111.0856 110.6615 109.5557 113.4291 107.5301 108.1457 107.2986 110.1977 112.9349 110.3052 107.5476 107.6929 107.9779 125.0496 117.9824 116.9673 122.3418 113.9307 123.7209 113.7967 124.026 122.1761 112.5104 104.9586 111.4912 109.8703 110.2417 107.5195 119.3369 119.5417 121.1128 119.0447 120.1623 120.7919 119.0545 120.4114 120.5336 123.2332 116.2723 120.4936 120.7461 119.8613 119.3875 119.5329 119.8437 120.6227 119.4549 119.2235 121.311 119.0955 120.2196 120.6848 119.0633 120.1354 120.8013 120.3196 119.4945 120.1857 120.3766 119.5137 120.1095 119.8333 120.1449 120.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.4795 estimate D2E/DX2|estimate D2E/DX2 178.9114 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 3.9602 -175.1362 71.6054 -168.9518 -52.8436 -4.7652 175.5682 -86.639 94.53 -142.3407 4.0161 1.8752 148.232 5.4408 146.0403 -137.2726 3.3269 -149.1133 92.4904 -27.3666 -79.1975 162.4061 42.5491 64.4674 -53.929 -173.786 159.5603 39.2627 -81.6624 90.6982 -29.5993 -150.5245 -54.6984 -174.9959 64.0789 134.7482 -8.8268 -8.2093 -151.7843 129.5022 -50.8067 -159.6983 19.9928 -16.5514 163.1398 -64.1708 116.747 9.0748 -170.0075 154.2546 -24.8276 -0.4486 179.1273 179.8575 -0.5667 35.6156 -145.4375 -80.9278 98.0191 160.7501 -20.3029 179.9332 -0.4338 1.0033 -179.3637 -178.8441 1.4185 0.0836 -179.6538 178.9936 -1.3533 -0.637 179.016 -0.8403 179.9813 178.8968 -0.2816 -179.7047 0.0011 0.619 -179.6752 0.4937 -179.2098 179.6759 -0.0276 -178.559 1.2994 0.2468 -179.8947 178.5233 -1.4857 -0.2852 179.7058 -0.1439 179.7314 179.9983 -0.1264 0.2214 -179.927 -179.7696 0.082 0.0846 179.917 -179.7898 0.0426 -0.1239 -179.9564 -179.9746 0.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2928.9052726343 47 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= 746 RedAO= T EigKep= 1.06D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.71D-07 NBFU= 743 Berny optimization. local minimum Step number 88 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00158 0.00250 0.00358 0.00478 0.00605 0.01308 0.01525 0.01830 0.01961 0.02007 0.02073 0.02132 0.02167 0.02185 0.02211 0.02238 0.02243 0.02250 0.02262 0.02269 0.02277 0.02316 0.02320 0.02368 0.02438 0.02471 0.02515 0.02748 0.02997 0.03258 0.03280 0.03937 0.04363 0.04743 0.05525 0.05576 0.05916 0.05925 0.06206 0.06941 0.07454 0.07841 0.08907 0.09486 0.10012 0.11095 0.12378 0.12937 0.14862 0.15123 0.15505 0.15749 0.15810 0.15872 0.15895 0.15968 0.15991 0.16000 0.16032 0.16042 0.16106 0.16174 0.16215 0.16315 0.16354 0.16614 0.18805 0.19574 0.21162 0.21942 0.22037 0.22400 0.22565 0.22591 0.23477 0.23716 0.23917 0.24339 0.25155 0.25303 0.26336 0.27226 0.28049 0.28670 0.29343 0.29801 0.31339 0.31946 0.32406 0.32651 0.33316 0.34128 0.34645 0.34674 0.34695 0.34722 0.35021 0.35054 0.35140 0.35476 0.35564 0.35639 0.35689 0.35697 0.35701 0.35755 0.35786 0.35806 0.35821 0.35938 0.36194 0.37168 0.37410 0.39298 0.41229 0.43010 0.43481 0.43868 0.44360 0.45453 0.46463 0.47663 0.48047 0.48257 0.48382 0.48839 0.49905 0.51915 0.55943 0.56944 0.61556 0.95572 1.33202 2.47678 -7.10353745e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30445 3.31219 2.56082 2.73013 2.30003 2.62302 2.63467 2.18036 2.86036 2.89759 2.86570 2.86700 2.89823 2.77851 2.04485 2.78351 2.04601 2.06821 2.06746 2.05801 2.06699 2.06125 2.06800 2.51568 2.04846 2.87216 2.77284 2.06430 2.63448 2.63457 2.62893 2.04566 2.63501 2.04773 2.63283 2.63176 2.04755 2.04697 2.63563 2.63172 2.63504 2.04576 2.63369 2.04752 2.63578 2.04800 2.63556 2.04863 2.04588 2.03490 2.10081 2.05259 2.09648 2.10368 2.01757 1.97351 2.13763 1.99238 2.07159 1.99090 2.01805 2.16266 2.00163 2.13070 2.03739 1.94299 1.92357 1.90422 1.96915 1.88330 1.89286 1.88855 1.91380 1.97055 1.91797 1.88338 1.88462 1.89127 2.18830 2.05949 2.03537 2.13489 1.98140 2.16688 1.98432 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0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 3.30444 3.31218 2.56081 2.73012 2.30003 2.62300 2.63465 2.18036 2.86035 2.89758 2.86569 2.86700 2.89823 2.77852 2.04485 2.78351 2.04601 2.06821 2.06746 2.05801 2.06699 2.06126 2.06800 2.51569 2.04846 2.87216 2.77284 2.06430 2.63447 2.63459 2.62893 2.04566 2.63500 2.04773 2.63282 2.63176 2.04755 2.04697 2.63563 2.63172 2.63503 2.04576 2.63369 2.04752 2.63578 2.04799 2.63556 2.04863 2.04588 2.03493 2.10084 2.05259 2.09648 2.10368 2.01756 1.97352 2.13764 1.99239 2.07157 1.99091 2.01805 2.16270 2.00162 2.13071 2.03737 1.94299 1.92356 1.90422 1.96916 1.88330 1.89286 1.88856 1.91381 1.97054 1.91797 1.88339 1.88462 1.89127 2.18830 2.05949 2.03538 2.13490 1.98139 2.16689 1.98434 2.16995 2.12886 1.95313 1.83076 1.91899 1.94768 1.92535 1.88477 2.08106 2.09216 2.10994 2.07472 2.10517 2.10304 2.08293 2.09626 2.10393 2.12744 2.04102 2.11324 2.10265 2.09311 2.08720 2.08234 2.08268 2.11814 2.14030 2.02715 2.11373 2.07578 2.10314 2.10426 2.08201 2.08246 2.11870 2.10592 2.08056 2.09670 2.10116 2.08425 2.09775 2.08769 2.09731 2.09810 3.16432 3.12043 0.01725 -3.11882 1.34112 -2.82745 -0.80492 -0.73477 2.46469 -0.61285 2.59616 -2.47321 0.10853 0.04971 2.63146 0.06310 2.54680 -2.41377 0.06993 -2.62230 1.59600 -0.50361 -1.39624 2.82207 0.72246 1.09600 -0.96888 -3.06849 2.77710 0.67648 -1.43712 1.56869 -0.53193 -2.64553 -0.95721 -3.05783 1.11175 2.33407 -0.15782 -0.13856 -2.63046 2.45443 -0.68043 -2.58238 0.56594 -0.11979 3.02854 -0.94642 2.20081 0.31133 -2.82462 2.83420 -0.30175 0.00980 -3.12185 -3.13845 0.01309 0.67349 -2.46242 -1.37206 1.77521 2.81592 -0.31999 -3.10902 0.00854 0.02684 -3.13878 3.13519 0.00547 -0.00063 -3.13035 -3.11415 -0.03280 0.05143 3.13279 -0.02033 -3.13889 3.10934 -0.00922 3.09660 -0.05271 0.01238 -3.13693 0.01456 -3.11915 3.13320 -0.00051 -3.07488 0.06832 -0.00398 3.13923 3.06880 -0.06720 -0.00649 3.14070 0.01230 -3.13139 -3.13090 0.00860 0.00878 -3.14095 -3.13853 -0.00507 -0.01008 -3.13808 3.13363 0.00563 -0.00061 3.12738 -3.13400 -0.00602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.000788 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.641631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7486 1.7527 1.3551 1.4447 1.2171 1.388 1.3942 1.1538 1.5136 1.5333 1.5165 1.5172 1.5337 1.4703 1.0821 1.473 1.0827 1.0944 1.0941 1.0891 1.0938 1.0908 1.0943 1.3312 1.084 1.5199 1.4673 1.0924 1.3941 1.3942 1.3912 1.0825 1.3944 1.0836 1.3932 1.3927 1.0835 1.0832 1.3947 1.3926 1.3944 1.0826 1.3937 1.0835 1.3948 1.0838 1.3947 1.0841 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5914 120.3677 117.605 120.1195 120.532 115.5981 113.0739 122.4772 114.1551 118.6931 114.0704 115.6257 123.9113 114.6851 122.0801 116.734 111.3253 110.2122 109.1037 112.8242 107.905 108.4532 108.2061 109.6529 112.9042 109.8918 107.9098 107.9809 108.3616 125.3802 118.0003 116.6184 122.3204 113.5257 124.1531 113.6932 124.329 121.9755 111.9066 104.8949 109.9485 111.5928 110.315 107.9901 119.2365 119.8721 120.8906 118.8731 120.618 120.4944 119.3438 120.1064 120.5463 121.8934 116.9419 121.0799 120.4725 119.9262 119.5883 119.3091 119.329 121.3604 122.6287 116.1484 121.108 118.9335 120.5012 120.5653 119.2899 119.3165 121.3928 120.6602 119.2077 120.1321 120.3873 119.419 120.1921 119.6163 120.1668 120.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 1 -1 181.3019 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 0.9899 -178.6966 76.8458 -161.9961 -46.1134 -42.0923 141.2227 -35.1237 148.7375 -141.7034 6.2184 2.8495 150.7712 3.6153 145.9191 -138.2988 4.005 -150.2444 91.4467 -28.8516 -79.9962 161.6949 41.3966 62.7987 -55.5103 -175.8085 159.1213 38.7649 -82.3361 89.8848 -30.4717 -151.5727 -54.8393 -175.1957 63.7033 133.7357 -9.0417 -7.9368 -150.7142 140.6271 -38.9858 -147.9607 32.4264 -6.8634 173.5237 -54.2284 126.0918 17.8342 -161.8456 162.3865 -17.2934 0.563 -178.8654 -179.8193 0.7523 38.5821 -141.0932 -78.6192 101.7055 161.3333 -18.342 -178.134 0.4894 1.5378 -179.8387 179.6332 0.3136 -0.0366 -179.3562 -178.4285 -1.8792 2.9463 179.4956 -1.1644 -179.8454 178.1521 -0.5289 177.4225 -3.0197 0.7088 -179.7335 0.8347 -178.7138 179.5201 -0.0283 -176.179 3.913 -0.2274 179.8646 175.8297 -3.8493 -0.3725 179.9486 0.7056 -179.4146 -179.3865 0.4933 0.5034 -179.9626 -179.8246 -0.2906 -0.5787 -179.8004 179.5426 0.3209 -0.0342 179.187 -179.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0586986271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.1814488 0.1396413 0.0938622 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 8.63809861e-01 8.49467312e-01 -1.35480383e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 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 -0.002615195 0.000758650 -0.014796585 0.013172694 0.005282566 0.004798079 0.009607405 -0.003548297 -0.008938777 -0.011562130 0.000995562 0.013647758 -0.002049142 0.012361356 0.003597632 -0.001225702 0.000178820 -0.008755636 0.000298123 -0.007215852 -0.000841840 0.004844288 0.004801327 -0.006300271 -0.004040932 0.004400989 0.007111952 -0.002420912 -0.001809726 -0.003393743 0.002447626 -0.002089426 0.003394368 -0.002655168 -0.000646773 0.003838666 0.012458500 -0.003799882 -0.000513992 -0.005046088 -0.002165763 0.005185824 -0.010930871 0.001690370 -0.004107918 -0.000424060 -0.000062568 0.000546911 -0.000203306 -0.001477229 0.004037061 0.004645309 -0.001825426 -0.002504433 -0.004509788 -0.002666727 0.000469440 -0.006659253 -0.004288363 0.000910749 -0.004405224 0.001433067 0.001983693 -0.001446207 0.004551412 0.001749318 0.007648391 -0.002828491 -0.002756547 0.000002518 -0.000408047 0.005129884 -0.002409591 0.002609991 -0.003827626 0.003339832 -0.002189246 0.003283213 0.001561561 0.000642181 -0.004852166 0.004768438 -0.001267674 -0.001390913 -0.001112647 0.000226854 0.001052574 -0.001368964 0.000273831 -0.000384707 -0.001236910 -0.000992722 0.001642310 0.001829810 -0.001164301 -0.000691786 -0.000992041 0.002566859 0.000120241 -0.001640233 -0.001298901 0.000660884 0.000598959 0.000969674 0.000524104 0.001206471 -0.000879861 -0.001696449 0.000250367 -0.000200364 0.000098335 0.001924819 -0.000252498 0.000931631 -0.000350723 -0.000113262 0.000692601 -0.000522699 -0.000850608 0.000039978 -0.001352697 0.000385683 0.000635506 0.001321570 0.000832388 -0.000046983 -0.001671140 0.000117432 0.000378081 -0.001492227 0.000189771 0.000436877 0.000927959 -0.000840616 0.000766107 0.000452105 0.000239177 -0.001610750 0.001037106 -0.000625338 -0.000252655 0.014796585 0.004054575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96029403406 -2050.96029676470 -0.000002730635 -2050.96029675736 0.000000007335 -2050.96029680151 -0.000000044149 -2050.96029680283 -0.000000001323 -2050.96029680322 -0.000000000382 -2050.96029680384 -0.000000000626 -2050.96029680347 0.000000000376 -2050.96029680369 -0.000000000224 -2050.96029680 9 2.043973915647e+03 -1.065920783919e+04 3.643862233146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT728364.500S 2024-10-10T14:42:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 0.096407 0.183587 0.141906 -0.264538 -0.078189 -0.342298 0.444842 0.406048 -0.212222 -0.546574 -0.506915 -1.542178 -0.418370 0.389127 0.494127 0.793522 -0.461346 0.051007 -0.553276 -0.475922 -0.086600 -0.171750 -0.009706 -0.300880 -0.257754 0.295212 -0.256253 -0.201659 0.205891 0.207721 0.166790 0.164411 0.157281 0.168031 0.154589 0.166359 0.203803 0.250239 0.213263 0.159696 0.170803 0.164978 0.168626 0.164759 0.166791 0.168504 0.168110 -0.00000 -101.57151 -101.57094 -19.19303 -19.17335 -19.13240 -14.33726 -10.32592 -10.29170 -10.28708 -10.24881 -10.24324 -10.23715 -10.20938 -10.20696 -10.20072 -10.20022 -10.19976 -10.18733 -10.18614 -10.18386 -10.18360 -10.17899 -10.17873 -10.17826 -10.17680 -10.17181 -10.16026 -10.15848 -9.48616 -9.48548 -7.25094 -7.25032 -7.24079 -7.24058 -7.24009 -7.23992 -1.13436 -1.08747 -1.04505 -0.93668 -0.92311 -0.89577 -0.88070 -0.86107 -0.84278 -0.81698 -0.77375 -0.77207 -0.75705 -0.75427 -0.73912 -0.72884 -0.69316 -0.67165 -0.64814 -0.63148 -0.61586 -0.60032 -0.59470 -0.58224 -0.56335 -0.55835 -0.54239 -0.51862 -0.50869 -0.50509 -0.49475 -0.49012 -0.48704 -0.48409 -0.47716 -0.46759 -0.45535 -0.44667 -0.44199 -0.43963 -0.43077 -0.42834 -0.41918 -0.41579 -0.41056 -0.40756 -0.40311 -0.39734 -0.39324 -0.38594 -0.38450 -0.37914 -0.37611 -0.37213 -0.36666 -0.36455 -0.36136 -0.35095 -0.34995 -0.34344 -0.34045 -0.33645 -0.33312 -0.33044 -0.32166 -0.30910 -0.29093 -0.27221 -0.26511 -0.26279 -0.24483 -0.23291 -0.04383 -0.03484 -0.02904 -0.02048 -0.01723 -0.01140 -0.00533 -0.00177 0.00292 0.01036 0.01427 0.01665 0.01746 0.02045 0.02963 0.03003 0.03363 0.03556 0.04094 0.04544 0.04790 0.04986 0.05437 0.05551 0.06130 0.06524 0.06665 0.06926 0.07197 0.07539 0.07992 0.08511 0.08669 0.09012 0.09190 0.09633 0.09741 0.09947 0.10311 0.10761 0.10812 0.11117 0.11426 0.11543 0.11996 0.12038 0.12313 0.12817 0.13017 0.13147 0.13507 0.13626 0.13687 0.14381 0.14534 0.14739 0.15042 0.15356 0.15560 0.15609 0.15690 0.15783 0.16264 0.16531 0.16910 0.17221 0.17291 0.17491 0.17936 0.18185 0.18420 0.18638 0.18779 0.19421 0.19470 0.19667 0.19959 0.20143 0.20239 0.20585 0.20909 0.21015 0.21213 0.21455 0.21654 0.21993 0.22091 0.22335 0.22549 0.22700 0.22798 0.23024 0.23305 0.23636 0.23718 0.23813 0.23915 0.24212 0.24554 0.24570 0.24743 0.24816 0.25105 0.25590 0.25753 0.25925 0.26192 0.26469 0.26626 0.26943 0.27100 0.27213 0.27292 0.27638 0.27684 0.27987 0.28450 0.28607 0.28818 0.29070 0.29257 0.29535 0.29857 0.30110 0.30416 0.30751 0.31141 0.31481 0.31835 0.32124 0.32438 0.32802 0.33136 0.33283 0.33340 0.33639 0.33936 0.34423 0.34854 0.35068 0.35608 0.35922 0.36121 0.36200 0.36518 0.36960 0.37408 0.37548 0.38064 0.38245 0.38785 0.39301 0.39749 0.40005 0.40685 0.41298 0.41884 0.42122 0.43163 0.43857 0.44663 0.45129 0.45679 0.46479 0.46850 0.47511 0.48530 0.48848 0.49136 0.49607 0.49906 0.51052 0.51568 0.51854 0.52766 0.53268 0.53483 0.54174 0.54589 0.55633 0.56414 0.56546 0.56837 0.56963 0.58052 0.58094 0.58552 0.58885 0.59498 0.59727 0.60186 0.60466 0.60844 0.61835 0.61983 0.62427 0.63099 0.63411 0.64167 0.64732 0.65143 0.65641 0.65831 0.66606 0.66872 0.66961 0.67337 0.67791 0.68231 0.68364 0.69038 0.69339 0.69701 0.70088 0.70479 0.70931 0.71185 0.71334 0.71680 0.71994 0.72409 0.72719 0.72842 0.73499 0.74168 0.74264 0.75110 0.75199 0.75791 0.76079 0.76704 0.76831 0.77103 0.77389 0.78310 0.78379 0.79393 0.79449 0.80002 0.80764 0.81210 0.81466 0.81795 0.81847 0.82589 0.82605 0.83477 0.83705 0.84322 0.84753 0.85200 0.85759 0.85912 0.86424 0.87424 0.88423 0.88671 0.89326 0.89906 0.90536 0.91344 0.91793 0.91856 0.92595 0.92874 0.93054 0.94094 0.94818 0.95354 0.96161 0.96353 0.97048 0.97410 0.97995 0.98662 0.99050 0.99784 1.00537 1.01407 1.01582 1.01727 1.02774 1.03489 1.03748 1.04443 1.05127 1.05749 1.05907 1.07267 1.07747 1.07984 1.08702 1.09628 1.09958 1.10635 1.10773 1.11429 1.12512 1.13713 1.14032 1.14786 1.15241 1.15463 1.18151 1.18823 1.19277 1.20479 1.20910 1.22932 1.23740 1.24939 1.25165 1.26999 1.28530 1.29863 1.31239 1.31761 1.32400 1.33190 1.34181 1.34364 1.35966 1.36413 1.37419 1.37948 1.39612 1.39723 1.41164 1.42747 1.43716 1.45700 1.46395 1.47031 1.47829 1.48466 1.49231 1.50663 1.51066 1.51511 1.51838 1.51858 1.52873 1.53187 1.53992 1.55330 1.55711 1.56922 1.57326 1.57532 1.58184 1.58820 1.58873 1.59469 1.60477 1.61371 1.62122 1.62700 1.63107 1.64122 1.64873 1.65764 1.66150 1.66762 1.67416 1.67912 1.68186 1.69146 1.69665 1.70039 1.71288 1.72383 1.72668 1.73121 1.73795 1.73976 1.75072 1.75790 1.76446 1.76808 1.77696 1.79081 1.80294 1.80682 1.81477 1.82181 1.82479 1.82578 1.83903 1.85371 1.85945 1.86327 1.86971 1.88012 1.89411 1.90744 1.91373 1.92017 1.92075 1.93260 1.93981 1.94368 1.94897 1.95767 1.96505 1.97720 1.98143 1.98557 1.99623 2.00295 2.00637 2.01210 2.01698 2.02409 2.03149 2.03910 2.04687 2.05137 2.05633 2.06371 2.06830 2.08089 2.08549 2.09690 2.09776 2.10100 2.11399 2.12281 2.12501 2.14029 2.16733 2.18748 2.20141 2.21464 2.22206 2.23681 2.24321 2.25296 2.26290 2.27438 2.28939 2.30790 2.32007 2.33330 2.34297 2.34753 2.35712 2.35865 2.37604 2.39167 2.40072 2.41315 2.41632 2.42343 2.43922 2.45526 2.45923 2.48005 2.48581 2.49287 2.50516 2.51178 2.51842 2.53388 2.53554 2.55191 2.56819 2.57658 2.59988 2.61511 2.62296 2.63221 2.63580 2.64681 2.65589 2.66029 2.66701 2.67484 2.68335 2.69883 2.71399 2.72039 2.72670 2.73094 2.73426 2.74364 2.75105 2.76019 2.76821 2.76973 2.77975 2.78828 2.79100 2.79642 2.79874 2.81015 2.81448 2.81732 2.82653 2.83132 2.83384 2.85119 2.85836 2.86369 2.86706 2.86859 2.88180 2.88963 2.90280 2.91194 2.91882 2.92267 2.93232 2.94506 2.94810 2.95222 2.97066 2.99116 2.99356 3.00224 3.01316 3.02371 3.04224 3.05022 3.06725 3.07882 3.09826 3.10468 3.10881 3.11287 3.12566 3.14852 3.15704 3.15904 3.17698 3.18220 3.18987 3.20678 3.22063 3.22829 3.24649 3.26630 3.27058 3.31587 3.34610 3.36049 3.37114 3.38598 3.39568 3.40507 3.41203 3.45577 3.46822 3.53068 3.54766 3.55928 3.58204 3.59656 3.62433 3.64624 3.65509 3.69404 3.70115 3.71877 3.72561 3.79350 3.81288 3.83515 3.84495 3.86081 3.90044 3.97000 3.97617 4.00095 4.01300 4.02704 4.04197 4.08970 4.11083 4.14470 4.15919 4.16956 4.17962 4.18358 4.23603 4.24591 4.31631 4.33788 4.54035 4.56341 4.63091 4.84556 4.85422 5.12097 5.14025 5.15294 5.24847 5.42441 5.42733 5.65656 5.87379 5.89579 9.79777 9.83008 23.53613 23.59961 23.62895 23.77596 23.80022 23.87140 23.89006 23.94905 23.96340 23.96394 23.97333 23.98512 23.99871 24.01944 24.07176 24.07791 24.09079 24.10207 24.18172 24.19024 24.19775 24.35446 25.94039 25.98880 26.09537 26.14887 26.62865 26.70088 35.87384 49.92963 49.97800 50.02192 215.79595 215.83319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 0.114206 0.109949 0.145393 -0.275482 -0.025306 -0.335286 0.537746 0.470204 -0.258378 -0.531050 -0.511286 -1.773762 -0.382188 0.555761 0.518155 1.111337 -0.468356 0.642767 -0.533213 -1.176319 -0.274547 -0.202081 -0.604183 0.093802 -0.272102 0.288358 -0.128908 -0.250499 0.199467 0.208261 0.166332 0.165817 0.158187 0.170427 0.156565 0.171211 0.206015 0.252224 0.199622 0.165223 0.175477 0.170462 0.178117 0.164191 0.165207 0.168116 0.174345 -0.00000 7.72163750e-01 1.04434580e+00 -1.62913434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9626 2.6545 -4.1408 5.2957 -171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4904 8.6231 8.5505 -17.1736 9.2470 6.3063 -8.4904 -71.4050 55.0743 -49.3488 48.6834 1.8457 -87.9986 80.5585 -50.2763 8.9715 -1.6426 -7679.4306 -6164.8257 -1752.6962 26.4851 281.8651 3.3204 -198.9270 162.3473 -152.5222 -2277.6068 -1764.2455 -1399.5053 -39.9337 83.0180 172.0787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES05 APULGAR Optimization Cypermethrin-theta CONF13 water EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin-theta CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7486 1.7527 1.3551 1.4447 1.2171 1.388 1.3942 1.1538 1.5136 1.5333 1.5165 1.5172 1.5337 1.4703 1.0821 1.473 1.0827 1.0944 1.0941 1.0891 1.0938 1.0908 1.0943 1.3312 1.084 1.5199 1.4673 1.0924 1.3941 1.3942 1.3912 1.0825 1.3944 1.0836 1.3932 1.3927 1.0835 1.0832 1.3947 1.3926 1.3944 1.0826 1.3937 1.0835 1.3948 1.0838 1.3947 1.0841 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5914 120.3677 117.605 120.1195 120.532 115.5981 113.0739 122.4772 114.1551 118.6931 114.0704 115.6257 123.9113 114.6851 122.0801 116.734 111.3253 110.2122 109.1037 112.8242 107.905 108.4532 108.2061 109.6529 112.9042 109.8918 107.9098 107.9809 108.3616 125.3802 118.0003 116.6184 122.3204 113.5257 124.1531 113.6932 124.329 121.9755 111.9066 104.8949 109.9485 111.5928 110.315 107.9901 119.2365 119.8721 120.8906 118.8731 120.618 120.4944 119.3438 120.1064 120.5463 121.8934 116.9419 121.0799 120.4725 119.9262 119.5883 119.3091 119.329 121.3604 122.6287 116.1484 121.108 118.9335 120.5012 120.5653 119.2899 119.3165 121.3928 120.6602 119.2077 120.1321 120.3873 119.419 120.1921 119.6163 120.1668 120.2123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.3019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7862 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.9899 -178.6966 76.8458 -161.9961 -46.1134 -42.0923 141.2227 -35.1237 148.7375 -141.7034 6.2184 2.8495 150.7712 3.6153 145.9191 -138.2988 4.005 -150.2444 91.4467 -28.8516 -79.9962 161.6949 41.3966 62.7987 -55.5103 -175.8085 159.1213 38.7649 -82.3361 89.8848 -30.4717 -151.5727 -54.8393 -175.1957 63.7033 133.7357 -9.0417 -7.9368 -150.7142 140.6271 -38.9858 -147.9607 32.4264 -6.8634 173.5237 -54.2284 126.0918 17.8342 -161.8456 162.3865 -17.2934 0.563 -178.8654 -179.8193 0.7523 38.5821 -141.0932 -78.6192 101.7055 161.3333 -18.342 -178.134 0.4894 1.5378 -179.8387 179.6332 0.3136 -0.0366 -179.3562 -178.4285 -1.8792 2.9463 179.4956 -1.1644 -179.8454 178.1521 -0.5289 177.4225 -3.0197 0.7088 -179.7335 0.8347 -178.7138 179.5201 -0.0283 -176.179 3.913 -0.2274 179.8646 175.8297 -3.8493 -0.3725 179.9486 0.7056 -179.4146 -179.3865 0.4933 0.5034 -179.9626 -179.8246 -0.2906 -0.5787 -179.8004 179.5426 0.3209 -0.0342 179.187 -179.5646 -0.3433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00124 0.00156 0.00204 0.00241 0.00487 0.01162 0.01574 0.01626 0.01713 0.01738 0.01771 0.01791 0.01817 0.01884 0.01955 0.01987 0.02085 0.02219 0.02250 0.02271 0.02327 0.02446 0.02533 0.02564 0.02743 0.02785 0.02811 0.02841 0.02972 0.03007 0.03192 0.03344 0.04317 0.04342 0.04536 0.04562 0.04659 0.05457 0.05987 0.06172 0.06326 0.07196 0.07381 0.07686 0.08492 0.09660 0.10243 0.10621 0.10751 0.11049 0.11151 0.11368 0.11657 0.11733 0.11838 0.12073 0.12112 0.12263 0.12335 0.12396 0.12486 0.12990 0.13797 0.14322 0.14759 0.15837 0.15973 0.16516 0.17445 0.18013 0.18035 0.18290 0.18957 0.19248 0.19295 0.19305 0.19463 0.19726 0.20532 0.21631 0.21791 0.22699 0.23833 0.24657 0.25568 0.25819 0.26731 0.28565 0.29193 0.29724 0.29969 0.30168 0.31690 0.32128 0.32675 0.32974 0.33063 0.33086 0.33321 0.33563 0.33775 0.34427 0.34698 0.35549 0.35558 0.35660 0.35779 0.35796 0.35851 0.35960 0.35996 0.36003 0.36071 0.36097 0.36161 0.36392 0.36764 0.39070 0.40072 0.40899 0.43274 0.43494 0.45954 0.46089 0.46434 0.46638 0.46933 0.48726 0.50774 0.51945 0.62052 0.79344 1.21030 2.30642 Angle between quadratic step and forces= 87.94 degrees. 1 2 3 0.00591609 0.00005664 0.00000000 0.00000939 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30445 3.31219 2.56082 2.73013 2.30003 2.62302 2.63467 2.18036 2.86036 2.89759 2.86570 2.86700 2.89823 2.77851 2.04485 2.78351 2.04601 2.06821 2.06746 2.05801 2.06699 2.06125 2.06800 2.51568 2.04846 2.87216 2.77284 2.06430 2.63448 2.63457 2.62893 2.04566 2.63501 2.04773 2.63283 2.63176 2.04755 2.04697 2.63563 2.63172 2.63504 2.04576 2.63369 2.04752 2.63578 2.04800 2.63556 2.04863 2.04588 2.03490 2.10081 2.05259 2.09648 2.10368 2.01757 1.97351 2.13763 1.99238 2.07159 1.99090 2.01805 2.16266 2.00163 2.13070 2.03739 1.94299 1.92357 1.90422 1.96915 1.88330 1.89286 1.88855 1.91380 1.97055 1.91797 1.88338 1.88462 1.89127 2.18830 2.05949 2.03537 2.13489 1.98140 2.16688 1.98432 2.16995 2.12887 1.95314 1.83076 1.91896 1.94766 1.92536 1.88478 2.08107 2.09216 2.10994 2.07473 2.10518 2.10302 2.08294 2.09625 2.10393 2.12744 2.04102 2.11324 2.10264 2.09311 2.08721 2.08234 2.08268 2.11814 2.14027 2.02717 2.11373 2.07578 2.10314 2.10426 2.08200 2.08247 2.11870 2.10592 2.08057 2.09670 2.10116 2.08425 2.09775 2.08770 2.09731 2.09810 3.16431 3.12041 0.01728 -3.11884 1.34121 -2.82737 -0.80483 -0.73465 2.46480 -0.61302 2.59596 -2.47319 0.10853 0.04973 2.63145 0.06310 2.54677 -2.41377 0.06990 -2.62226 1.59605 -0.50355 -1.39620 2.82211 0.72251 1.09604 -0.96884 -3.06844 2.77719 0.67658 -1.43704 1.56878 -0.53183 -2.64544 -0.95713 -3.05774 1.11183 2.33413 -0.15781 -0.13852 -2.63046 2.45441 -0.68043 -2.58240 0.56595 -0.11979 3.02856 -0.94646 2.20072 0.31127 -2.82474 2.83418 -0.30183 0.00983 -3.12179 -3.13844 0.01313 0.67338 -2.46254 -1.37216 1.77510 2.81580 -0.32013 -3.10903 0.00854 0.02684 -3.13878 3.13519 0.00547 -0.00064 -3.13036 -3.11416 -0.03280 0.05142 3.13279 -0.02032 -3.13889 3.10934 -0.00923 3.09661 -0.05270 0.01237 -3.13694 0.01457 -3.11914 3.13322 -0.00049 -3.07490 0.06829 -0.00397 3.13923 3.06881 -0.06718 -0.00650 3.14070 0.01231 -3.13138 -3.13088 0.00861 0.00879 -3.14094 -3.13853 -0.00507 -0.01010 -3.13811 3.13361 0.00560 -0.00060 3.12740 -3.13399 -0.00599 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.024941 0.005918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.413971e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2920.4535352077 47 47 47 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 -0.0593500007 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.931386 0.000000 4.932592 6.621026 0.000000 6.382295 7.248760 2.254201 0.000000 5.728982 7.158510 5.118283 5.748133 0.000000 6.500594 8.994794 3.316577 5.175733 6.111678 0.000000 4.522506 5.249395 3.089945 3.635163 7.304781 5.759867 0.000000 3.178198 4.109547 2.856292 3.743841 6.101873 5.595150 1.513640 0.000000 4.588769 5.234305 2.366327 2.379917 6.151540 5.570510 1.533339 1.533675 0.000000 5.125726 6.407767 3.071220 4.101271 7.832330 4.946167 1.516461 2.591909 2.648268 0.000000 5.357356 5.355095 4.540952 4.609467 8.552202 7.224848 1.517151 2.626321 2.581291 2.530765 0.000000 2.730480 2.704722 4.177710 4.782479 6.344170 6.887457 2.615918 1.470324 2.584443 3.872442 3.065965 0.000000 5.286961 6.369652 1.355125 1.217125 5.525397 4.611745 2.653472 2.630854 1.472971 3.127652 3.863645 3.818215 0.000000 1.748641 1.752734 4.950500 5.839611 6.215988 7.277813 3.778568 2.490115 3.785357 4.825056 4.255465 1.331241 4.841089 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7.305040 3.863150 3.403276 3.400461 2.152954 2.153332 1.082635 5.464311 6.262166 8.915154 8.290210 7.862771 8.473115 6.982668 7.668209 4.744072 8.756442 5.507532 9.357701 9.287917 7.524526 4.299296 4.306736 2.482883 2.484663 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.1814488 0.1396413 0.0938622 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96029680399 -2050.96029680 1 2.043973914797e+03 -1.065920784022e+04 3.643862235018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.38D+02 5.45D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 6.02D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.92D+00 7.16D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 8.89D-03 7.32D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.49D-05 2.96D-04. 133 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 5.04D-08 1.22D-05. 58 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 7.89D-11 6.06D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 1.07D-13 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 426.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.143 -44.082 425.409 18.228 -30.260 380.999 484.536 -42.579 440.812 21.956 -37.325 418.693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93660S 2024-10-10T17:57:51.000 -101.57151 -101.57094 -19.19303 -19.17335 -19.13240 -14.33726 -10.32592 -10.29170 -10.28708 -10.24881 -10.24324 -10.23715 -10.20938 -10.20696 -10.20072 -10.20022 -10.19976 -10.18733 -10.18614 -10.18386 -10.18360 -10.17899 -10.17873 -10.17826 -10.17680 -10.17181 -10.16026 -10.15848 -9.48616 -9.48548 -7.25094 -7.25032 -7.24079 -7.24058 -7.24009 -7.23992 -1.13436 -1.08747 -1.04505 -0.93668 -0.92311 -0.89577 -0.88070 -0.86107 -0.84278 -0.81698 -0.77375 -0.77207 -0.75705 -0.75427 -0.73912 -0.72884 -0.69316 -0.67165 -0.64814 -0.63148 -0.61586 -0.60032 -0.59470 -0.58224 -0.56335 -0.55835 -0.54239 -0.51862 -0.50869 -0.50509 -0.49475 -0.49012 -0.48704 -0.48409 -0.47716 -0.46759 -0.45535 -0.44667 -0.44199 -0.43963 -0.43077 -0.42834 -0.41918 -0.41579 -0.41056 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1.53992 1.55330 1.55711 1.56922 1.57326 1.57532 1.58184 1.58820 1.58873 1.59469 1.60477 1.61371 1.62122 1.62700 1.63107 1.64122 1.64873 1.65764 1.66150 1.66762 1.67416 1.67912 1.68186 1.69146 1.69665 1.70039 1.71288 1.72383 1.72668 1.73121 1.73795 1.73976 1.75072 1.75790 1.76446 1.76808 1.77696 1.79081 1.80294 1.80682 1.81477 1.82181 1.82479 1.82578 1.83903 1.85371 1.85945 1.86327 1.86971 1.88012 1.89411 1.90744 1.91373 1.92017 1.92075 1.93260 1.93981 1.94368 1.94897 1.95767 1.96505 1.97720 1.98143 1.98557 1.99623 2.00295 2.00637 2.01210 2.01698 2.02409 2.03149 2.03910 2.04687 2.05137 2.05633 2.06371 2.06830 2.08089 2.08549 2.09690 2.09776 2.10100 2.11399 2.12281 2.12501 2.14029 2.16733 2.18748 2.20141 2.21464 2.22206 2.23681 2.24321 2.25296 2.26290 2.27438 2.28939 2.30790 2.32007 2.33330 2.34297 2.34753 2.35712 2.35865 2.37604 2.39167 2.40072 2.41315 2.41632 2.42343 2.43922 2.45526 2.45923 2.48005 2.48581 2.49287 2.50516 2.51178 2.51842 2.53388 2.53554 2.55191 2.56819 2.57658 2.59988 2.61511 2.62296 2.63221 2.63580 2.64681 2.65589 2.66029 2.66701 2.67484 2.68335 2.69883 2.71399 2.72039 2.72670 2.73094 2.73426 2.74364 2.75105 2.76019 2.76821 2.76973 2.77975 2.78828 2.79100 2.79642 2.79874 2.81015 2.81448 2.81732 2.82653 2.83132 2.83384 2.85119 2.85836 2.86369 2.86706 2.86859 2.88180 2.88963 2.90280 2.91194 2.91882 2.92267 2.93232 2.94506 2.94810 2.95222 2.97066 2.99116 2.99356 3.00224 3.01316 3.02371 3.04224 3.05022 3.06725 3.07882 3.09826 3.10468 3.10881 3.11287 3.12566 3.14852 3.15704 3.15904 3.17698 3.18220 3.18987 3.20678 3.22063 3.22829 3.24649 3.26630 3.27058 3.31587 3.34610 3.36049 3.37114 3.38598 3.39568 3.40507 3.41203 3.45577 3.46822 3.53068 3.54766 3.55928 3.58204 3.59656 3.62433 3.64624 3.65509 3.69404 3.70115 3.71877 3.72561 3.79350 3.81288 3.83515 3.84495 3.86081 3.90044 3.97000 3.97617 4.00095 4.01300 4.02704 4.04197 4.08970 4.11083 4.14470 4.15919 4.16956 4.17962 4.18358 4.23603 4.24591 4.31631 4.33788 4.54035 4.56341 4.63091 4.84556 4.85422 5.12097 5.14025 5.15294 5.24847 5.42441 5.42733 5.65656 5.87379 5.89579 9.79777 9.83009 23.53613 23.59961 23.62895 23.77596 23.80022 23.87140 23.89006 23.94905 23.96340 23.96394 23.97333 23.98512 23.99871 24.01944 24.07176 24.07791 24.09079 24.10207 24.18172 24.19024 24.19775 24.35446 25.94039 25.98880 26.09537 26.14887 26.62865 26.70088 35.87384 49.92963 49.97800 50.02192 215.79595 215.83319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 0.114206 0.109949 0.145393 -0.275482 -0.025306 -0.335286 0.537746 0.470204 -0.258378 -0.531050 -0.511286 -1.773762 -0.382188 0.555761 0.518155 1.111337 -0.468356 0.642767 -0.533213 -1.176319 -0.274547 -0.202081 -0.604183 0.093802 -0.272102 0.288358 -0.128908 -0.250499 0.199467 0.208261 0.166332 0.165817 0.158187 0.170427 0.156565 0.171211 0.206015 0.252224 0.199622 0.165223 0.175477 0.170462 0.178117 0.164191 0.165207 0.168116 0.174345 -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 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.114206 0.109949 0.145393 -0.275482 -0.025306 -0.335286 0.537746 0.669670 -0.050116 -0.040715 -0.013083 -1.567747 -0.382188 0.555761 0.770380 1.111337 -0.468356 0.842389 -0.367989 -1.176319 -0.099070 -0.031619 -0.604183 0.271920 -0.107911 0.453565 0.039208 -0.076154 -0.00000 7.72163341e-01 1.04434612e+00 -1.62913442e+00 4.72142507e+02 -4.40819601e+01 4.25408704e+02 1.82283847e+01 -3.02598926e+01 3.80999140e+02 -7.5483 -4.5738 -3.1747 0.0012 0.0017 0.0020 7.9828 14.9096 22.4895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5494 13.4261 22.3807 34.9834 44.4266 50.1661 57.9492 67.7949 75.3959 84.9343 87.4235 105.1030 128.7109 153.7832 175.2341 190.5280 215.6687 217.9268 227.2594 233.8957 239.6268 265.7930 304.1597 313.3974 315.9928 321.2594 348.8823 377.8233 398.2488 413.1470 420.9426 426.5171 435.1324 467.6987 473.2135 496.3858 499.2906 532.6249 563.0810 582.6766 587.2959 626.0532 633.8674 651.8963 654.3605 659.7076 702.5066 709.1327 722.3739 755.3093 765.0670 781.9479 804.9052 822.6928 837.2887 850.1429 858.3016 900.3907 906.5045 916.4085 923.6911 926.6371 956.9601 969.0170 983.7761 986.3102 995.1769 999.8433 1002.1968 1007.0165 1013.8513 1014.5492 1018.9240 1039.7277 1042.5445 1071.6611 1100.6322 1106.3143 1108.1736 1124.7994 1153.6452 1163.9579 1176.6173 1184.3901 1187.6048 1228.1076 1241.1903 1260.3852 1264.7103 1284.5298 1309.2167 1310.6428 1322.7601 1335.7875 1346.3294 1348.2315 1357.9189 1374.2595 1412.2604 1419.8466 1446.1055 1469.2386 1472.7043 1479.2178 1481.4274 1489.8488 1498.0266 1511.1095 1516.0902 1621.4571 1625.3137 1637.3376 1639.4095 1672.4701 1690.9828 2321.6347 3025.3087 3028.9793 3081.0790 3085.0569 3087.0669 3113.6934 3130.4836 3174.5255 3179.8203 3180.3374 3181.2753 3183.5841 3192.3608 3192.4328 3193.0191 3198.2451 3202.0827 3202.4534 3204.4629 8.2282 6.8130 6.3309 5.6944 4.5592 7.6733 9.4702 6.8947 9.4723 7.0903 8.5135 6.1800 3.6875 3.4440 3.8407 1.6891 5.7433 1.8614 3.9239 1.9119 5.8258 5.0805 3.8336 5.8530 4.0248 6.0650 8.5778 5.4354 2.8869 4.3195 3.1361 4.5914 5.2104 4.8418 3.9002 3.2816 3.7750 3.8767 6.0551 7.7751 6.1207 6.0981 6.1084 6.1063 4.7433 6.0193 2.1663 1.9701 5.0379 2.8080 5.3121 2.4008 1.6535 6.3303 1.2643 4.5680 5.2347 1.4868 1.7087 1.4700 1.5872 3.0417 3.1037 4.9641 1.4747 1.3614 1.6740 1.3364 1.7401 1.3123 5.2592 6.0033 2.3226 3.1663 2.0730 1.4036 1.4940 1.6298 1.6616 2.0472 3.0093 1.8421 1.1090 1.1405 1.1429 3.1200 2.7548 3.2196 2.6121 2.2684 1.8468 1.2779 2.5924 1.5418 1.8512 2.0149 1.8115 1.3938 1.3099 1.2342 1.8200 2.6494 1.0524 1.0498 2.3357 1.0562 1.1845 2.3241 2.3542 5.8434 6.1075 5.9148 6.5212 7.3568 11.3948 12.6667 1.0381 1.0382 1.1022 1.1020 1.0843 1.1005 1.0986 1.0872 1.0911 1.0892 1.0882 1.0881 1.0873 1.0925 1.0931 1.0936 1.0923 1.0969 1.0976 0.0001 0.0007 0.0019 0.0041 0.0053 0.0114 0.0187 0.0187 0.0317 0.0301 0.0383 0.0402 0.0360 0.0480 0.0695 0.0361 0.1574 0.0521 0.1194 0.0616 0.1971 0.2115 0.2090 0.3387 0.2368 0.3688 0.6152 0.4572 0.2698 0.4344 0.3274 0.4921 0.5813 0.6240 0.5146 0.4764 0.5545 0.6480 1.1311 1.5553 1.2438 1.4082 1.4460 1.5289 1.1966 1.5435 0.6299 0.5837 1.5489 0.9438 1.8320 0.8649 0.6312 2.5244 0.5222 1.9452 2.2721 0.7102 0.8273 0.7273 0.7979 1.5388 1.6746 2.7464 0.8409 0.7803 0.9768 0.7871 1.0298 0.7841 3.1851 3.6407 1.4207 2.0167 1.3275 0.9498 1.0663 1.1753 1.2023 1.5260 2.3598 1.4704 0.9046 0.9426 0.9497 2.7726 2.5004 3.0135 2.4616 2.2053 1.8651 1.2934 2.6725 1.6209 1.9770 2.1579 1.9680 1.5509 1.5393 1.4660 2.2424 3.3696 1.3448 1.3533 3.0202 1.3813 1.5661 3.1268 3.1882 9.0516 9.5058 9.3427 10.3265 12.1243 19.1970 40.2254 5.5981 5.6123 6.1649 6.1793 6.0883 6.2863 6.3435 6.4552 6.4999 6.4910 6.4886 6.4974 6.5287 6.5604 6.5661 6.5910 6.5987 6.6281 6.6406 0.1904 0.1622 0.9209 2.2679 0.6629 1.3687 3.0294 2.1088 3.0498 0.3131 6.4058 6.6954 0.7756 5.9155 0.4778 2.2886 2.7675 1.4898 1.3682 0.2080 1.2394 10.9108 2.3571 3.8688 3.6660 10.1150 3.0551 4.6153 1.9214 4.2386 2.1782 11.0410 14.7519 3.0256 29.3954 35.0807 22.5324 14.7170 14.6581 0.6699 4.9780 4.5755 26.7902 27.2381 3.2475 2.2459 86.3735 47.6011 4.3121 43.6176 31.7897 128.5749 45.8099 72.6882 1.6788 86.9695 71.0333 53.2073 94.1665 23.7450 9.5252 50.9378 40.2486 33.3625 25.6092 0.2832 27.4746 1.7057 62.2159 2.0498 1.0629 4.8866 6.7131 247.9961 17.9590 94.7109 26.1946 9.4329 6.2519 211.9930 41.6687 45.4431 6.0098 6.3986 25.3103 84.4639 268.6756 543.9061 432.0702 121.9639 39.6980 28.4390 24.3479 21.1039 8.4006 2.8060 50.5605 8.1613 12.5881 9.8277 33.0449 61.2292 1.4359 8.7843 21.4659 14.4225 4.5557 268.6498 42.5854 212.6481 40.2403 23.3859 16.6334 62.5253 926.5228 29.4178 23.1785 77.2027 19.0161 66.6303 8.8410 35.0463 19.2827 6.6345 0.2651 9.7339 3.0231 6.0595 7.0734 8.3816 11.9765 10.8384 0.6083 7.8017 5.5643 0.20 0.13 0.07 0.07 0.03 -0.03 0.02 -0.08 0.02 -0.02 -0.01 0.03 -0.10 -0.05 -0.26 0.07 -0.13 0.06 -0.00 -0.04 -0.02 0.01 -0.04 -0.02 -0.00 -0.05 -0.00 0.01 -0.04 -0.02 -0.01 -0.04 -0.04 0.01 -0.03 -0.03 -0.00 -0.04 0.02 0.09 0.03 -0.00 0.02 -0.05 0.04 -0.03 -0.02 -0.00 0.05 -0.10 0.05 -0.04 -0.05 -0.10 -0.07 0.03 0.06 -0.08 -0.02 -0.14 -0.12 0.06 0.03 -0.12 0.04 -0.08 -0.08 -0.01 -0.09 -0.01 -0.04 -0.07 -0.14 0.06 0.02 0.01 0.02 0.09 -0.11 0.11 0.18 -0.04 0.09 0.21 0.03 -0.04 -0.00 -0.02 -0.05 -0.01 0.00 -0.04 -0.02 0.01 -0.03 -0.03 0.01 -0.04 -0.01 -0.02 -0.04 -0.05 -0.02 -0.04 -0.04 -0.01 -0.03 -0.05 -0.05 -0.08 -0.07 0.03 -0.02 0.08 -0.01 -0.09 -0.15 -0.06 0.05 0.14 -0.15 0.10 0.08 -0.16 0.06 -0.11 0.03 -0.09 -0.16 -0.19 0.08 -0.00 0.07 -0.00 0.11 -0.15 0.16 0.27 -0.02 0.12 0.33 -0.07 -0.03 0.06 0.06 0.01 0.17 0.02 -0.03 -0.02 0.03 -0.12 -0.03 0.01 -0.00 -0.11 0.03 0.09 -0.02 0.00 -0.03 -0.05 0.02 -0.01 0.01 0.03 -0.07 -0.02 -0.02 0.01 -0.10 0.00 -0.04 -0.07 0.04 -0.01 0.07 0.03 -0.08 -0.03 0.01 -0.01 0.09 0.02 -0.00 -0.01 -0.01 -0.01 0.04 0.03 0.05 -0.02 0.02 -0.00 -0.05 -0.09 -0.02 0.19 -0.02 -0.00 -0.01 -0.13 -0.02 0.24 -0.09 -0.01 0.14 0.01 0.03 -0.12 -0.02 0.04 -0.13 0.04 0.06 -0.11 -0.02 0.07 -0.15 0.05 0.09 -0.13 0.01 0.10 -0.15 0.01 0.02 0.02 0.04 -0.11 -0.01 -0.03 -0.02 -0.14 -0.03 0.05 -0.11 -0.01 0.03 -0.08 -0.01 -0.06 -0.11 0.01 -0.07 -0.05 -0.01 -0.01 -0.07 0.09 -0.01 0.09 0.03 -0.01 -0.04 0.08 0.01 -0.16 -0.12 -0.02 0.26 -0.19 -0.03 0.35 -0.12 -0.01 0.17 -0.04 0.02 -0.13 0.07 0.06 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5639,-.4641,-2.0982;4.7446,-.3366,-.1434;-1.7528,-1.6022,-.0002;-2.0002,-1.5109,2.2385;-1.3063,3.4667,-.5514;-3.7931,-1.7219,-2.6122;.6146,-3.4772,.6539;1.0525,-2.1161,.1574;.0922,-2.2143,1.3492;-.2942,-4.2939,-.2443;1.5647,-4.3309,1.4726;2.4072,-1.5914,.3837;-1.3034,-1.75,1.2697;3.1217,-.8956,-.4981;-3.1062,-1.1211,-.1554;-3.2077,.3754,.0901;-3.4745,-1.4686,-1.5326;-2.188,1.2106,-.3642;-4.3092,.8946,.7689;-2.2693,2.5742,-.1011;-4.3873,2.2683,.9948;-3.3652,3.1133,.5694;.0471,3.1398,-.4774;.5837,2.3911,.5698;.8628,3.6746,-1.4714;1.961,2.1769,.6093;2.239,3.4626,-1.4114;2.7928,2.714,-.3731;.5797,-1.8084,-.7661;.5128,-2.0313,2.3299;-.9405,-4.9397,.3583;.3182,-4.935,-.8854;-.9235,-3.6757,-.883;.9959,-5.0708,2.043;2.1585,-3.748,2.1779;2.2482,-4.8688,.8085;2.8749,-1.7863,1.342;-3.7737,-1.6622,.5191;-1.336,.803,-.893;-5.0894,.2326,1.1255;-5.2379,2.6817,1.5235;-3.4013,4.1798,.7555;-.0593,1.9818,1.3385;.415,4.251,-2.2721;2.3817,1.5877,1.4158;2.876,3.8784,-2.1837;3.8608,2.54,-.3364; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5639,-.4641,-2.0982;4.7446,-.3366,-.1434;-1.7528,-1.6022,-.0002;-2.0002,-1.5109,2.2385;-1.3063,3.4667,-.5514;-3.7931,-1.7219,-2.6122;.6146,-3.4772,.6539;1.0525,-2.1161,.1574;.0922,-2.2143,1.3492;-.2942,-4.2939,-.2443;1.5647,-4.3309,1.4726;2.4072,-1.5914,.3837;-1.3034,-1.75,1.2697;3.1217,-.8956,-.4981;-3.1062,-1.1211,-.1554;-3.2077,.3754,.0901;-3.4745,-1.4686,-1.5326;-2.188,1.2106,-.3642;-4.3092,.8946,.7689;-2.2693,2.5742,-.1011;-4.3873,2.2683,.9948;-3.3652,3.1133,.5694;.0471,3.1398,-.4774;.5837,2.3911,.5698;.8628,3.6746,-1.4714;1.961,2.1769,.6093;2.239,3.4626,-1.4114;2.7928,2.714,-.3731;.5797,-1.8084,-.7661;.5128,-2.0313,2.3299;-.9405,-4.9397,.3583;.3182,-4.935,-.8854;-.9235,-3.6757,-.883;.9959,-5.0708,2.043;2.1585,-3.748,2.1779;2.2482,-4.8688,.8085;2.8749,-1.7863,1.342;-3.7737,-1.6622,.5191;-1.336,.803,-.893;-5.0894,.2326,1.1255;-5.2379,2.6817,1.5235;-3.4013,4.1798,.7555;-.0593,1.9818,1.3385;.415,4.251,-2.2721;2.3817,1.5877,1.4158;2.876,3.8784,-2.1837;3.8608,2.54,-.3364; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-theta CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2920.4535352077 47 47 47 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 -0.0593500007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931386 0.000000 4.932592 6.621026 0.000000 6.382295 7.248760 2.254201 0.000000 5.728982 7.158510 5.118283 5.748133 0.000000 6.500594 8.994794 3.316577 5.175733 6.111678 0.000000 4.522506 5.249395 3.089945 3.635163 7.304781 5.759867 0.000000 3.178198 4.109547 2.856292 3.743841 6.101873 5.595150 1.513640 0.000000 4.588769 5.234305 2.366327 2.379917 6.151540 5.570510 1.533339 1.533675 0.000000 5.125726 6.407767 3.071220 4.101271 7.832330 4.946167 1.516461 2.591909 2.648268 0.000000 5.357356 5.355095 4.540952 4.609467 8.552202 7.224848 1.517151 2.626321 2.581291 2.530765 0.000000 2.730480 2.704722 4.177710 4.782479 6.344170 6.887457 2.615918 1.470324 2.584443 3.872442 3.065965 0.000000 5.286961 6.369652 1.355125 1.217125 5.525397 4.611745 2.653472 2.630854 1.472971 3.127652 3.863645 3.818215 0.000000 1.748641 1.752734 4.950500 5.839611 6.215988 7.277813 3.778568 2.490115 3.785357 4.825056 4.255465 1.331241 4.841089 0.000000 6.029566 7.889864 1.444725 2.665674 4.944100 2.620817 4.477730 4.287452 3.699800 4.240525 5.896596 5.559632 2.382498 6.241337 0.000000 6.229255 7.987460 2.456779 3.103517 3.685469 3.470371 5.456173 4.935653 4.379626 5.513865 6.843640 5.956629 3.087885 6.482398 1.519882 0.000000 6.147379 8.412109 2.308698 4.049223 5.479131 1.153797 5.053216 4.875258 4.645591 4.444761 6.528121 6.187200 3.555998 6.701281 1.467325 2.470733 0.000000 5.328380 7.106582 2.869454 3.770366 2.429498 4.028556 5.555751 4.673264 4.457015 5.822418 6.940032 5.433852 3.495304 5.713709 2.514629 1.394106 3.193457 0.000000 7.569981 9.182519 3.655234 3.643855 4.168444 4.306231 6.585529 6.179438 5.419825 6.638344 7.893220 7.172072 4.034796 7.747720 2.522789 1.394157 3.402665 2.425468 0.000000 6.048080 7.594062 4.209482 4.715344 1.388041 5.204233 6.745877 5.753264 5.532670 7.147954 8.053346 6.281535 4.638016 6.423381 3.789291 2.398307 4.454887 1.391168 2.781897 0.000000 8.083996 9.564123 4.786639 4.639807 3.649542 5.411553 7.625369 7.036724 6.347128 7.832778 8.899655 7.838145 5.072802 8.283920 3.801635 2.406924 4.602780 2.793273 1.394385 2.404217 0.000000 7.420731 8.841865 5.016010 5.102176 2.370691 5.803825 7.699376 6.857973 6.398848 8.059784 8.974116 7.449125 5.328527 7.699987 4.303768 2.783994 5.042226 2.424376 2.419383 1.393234 1.392666 0.000000 4.685006 5.853540 5.094524 5.761646 1.394205 6.552917 6.736999 5.388699 5.657317 7.445225 7.868714 5.356898 5.365309 5.073260 5.310568 4.307816 5.895103 2.954724 5.056773 2.413950 4.752915 3.569316 0.000000 4.380770 5.026115 4.661634 4.968579 2.446627 6.796958 5.869002 4.550197 4.696689 6.791400 6.852873 4.384062 4.604336 4.287616 5.145568 4.320627 5.982160 3.154132 5.120512 2.936600 4.990665 4.014429 1.394716 0.000000 4.518291 5.737729 6.070472 6.989244 2.365294 7.218138 7.465054 6.018348 6.574856 8.145040 8.558445 5.792875 6.452315 5.190002 6.362673 5.467327 6.728182 4.074914 6.284629 3.591491 5.968504 4.728213 1.392645 2.427289 0.000000 3.829990 3.825271 5.333452 5.652029 3.699433 7.660869 5.812417 4.411268 4.829362 6.905534 6.576723 3.801330 5.149104 3.466058 6.094106 5.498205 6.886353 4.369895 6.401961 4.307946 6.360660 5.408052 2.402363 1.394401 2.788978 0.000000 3.999460 4.724364 6.601331 7.485146 3.648062 8.044063 7.420557 5.915205 6.667539 8.242688 8.337221 5.365928 6.848892 4.539441 7.152494 6.438220 7.548147 5.076051 7.363831 4.778146 7.150031 5.954172 2.404356 2.795155 1.393688 2.411072 0.000000 3.623368 3.628852 6.279462 6.902417 4.171435 8.250210 6.643123 5.161380 5.877752 7.658823 7.385465 4.388402 6.277366 3.626698 7.039453 6.456740 7.623503 5.202814 7.419753 5.071384 7.322821 6.242514 2.780543 2.423509 2.419495 1.394795 1.394679 0.000000 2.741992 4.460918 2.463708 3.971458 5.606237 4.747370 2.191461 1.082090 2.208353 2.685824 3.513492 2.170017 2.773814 2.714124 3.798881 4.454950 4.139979 4.115403 5.793456 5.269458 6.662758 6.447445 4.985216 4.406901 5.535451 4.436518 5.563524 5.050235 0.000000 5.125543 5.186233 3.278173 2.567958 6.468255 6.562081 2.215860 2.240171 1.082703 3.521009 2.670074 2.751338 2.121750 4.011665 4.483539 4.964962 5.579735 5.006224 5.852293 5.904317 6.654367 6.678705 5.902395 4.760304 6.865092 4.771449 6.867250 5.917983 3.104747 0.000000 6.192386 7.332097 3.453497 4.051508 8.463288 5.226346 2.155066 3.461940 3.078280 1.094448 2.808649 4.734849 3.337073 5.795607 4.419861 5.784589 4.695098 6.316914 6.749441 7.644280 8.015025 8.412691 8.182382 7.490516 8.989146 7.689425 9.156293 8.547004 3.657846 3.802376 0.000000 5.148153 6.425651 4.022435 5.182524 8.563804 5.496227 2.140696 3.094060 3.527982 1.094054 2.734836 4.141845 4.173502 4.932221 5.177360 6.448525 5.178661 6.657405 7.624528 7.981168 8.807096 8.969889 8.089691 7.473972 8.646708 7.450693 8.630500 8.055707 3.139777 4.336808 1.769468 0.000000 4.894200 6.619930 2.401339 3.948357 7.160327 3.878461 2.183332 2.723843 2.854780 1.089050 3.488415 4.128279 2.913162 4.923475 3.437973 4.751401 3.435210 5.073872 5.922782 6.440847 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7.305040 3.863150 3.403276 3.400461 2.152954 2.153332 1.082635 5.464311 6.262166 8.915154 8.290210 7.862771 8.473115 6.982668 7.668209 4.744072 8.756442 5.507532 9.357701 9.287917 7.524526 4.299296 4.306736 2.482883 2.484663 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.73,-.5525,1.782;4.6883,-.9104,-.3697;-1.2495,1.9457,.2808;-1.6373,2.2741,-1.9154;-2.1137,-3.0952,.0808;-3.0377,2.1573,3.0659;1.4852,3.2483,-.3295;1.5792,1.76,-.0698;.6127,2.2824,-1.1399;.8735,4.1136,.7552;2.5781,3.9555,-1.1087;2.7347,.9559,-.4941;-.849,2.1752,-.9933;3.2906,-.0268,.2112;-2.6707,1.7999,.4957;-3.1735,.4346,.0564;-2.8574,2.0063,1.9364;-2.3839,-.69,.292;-4.4088,.3213,-.58;-2.8336,-1.9307,-.1482;-4.8559,-.9358,-.9853;-4.0681,-2.0657,-.7798;-.7284,-3.1096,-.0754;-.0742,-2.3631,-1.0551;-.0264,-3.9815,.7532;1.3067,-2.4966,-1.1952;1.3517,-4.1136,.5927;2.0229,-3.3729,-.3799;1.095,1.4384,.843;.9151,2.1574,-2.172;.3858,4.9873,.3118;1.6672,4.4716,1.4178;.1413,3.5795,1.3591;2.1914,4.8948,-1.5147;2.9583,3.3617,-1.941;3.4146,4.1935,-.4445;3.1825,1.1766,-1.4562;-3.2102,2.5903,-.0311;-1.4267,-.5973,.7888;-5.0075,1.2051,-.766;-5.8133,-1.0344,-1.4829;-4.3922,-3.046,-1.1072;-.6299,-1.6898,-1.6953;-.5638,-4.5468,1.5053;1.8209,-1.9114,-1.9487;1.9001,-4.7922,1.2361;3.0953,-3.4679,-.4934; 0.1814488 0.1396413 0.0938622 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96029680349 -2050.96029680 1 2.043973915322e+03 -1.065920783987e+04 3.643862234151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.71288 1.72383 1.72668 1.73121 1.73795 1.73976 1.75072 1.75790 1.76446 1.76808 1.77696 1.79081 1.80294 1.80682 1.81477 1.82181 1.82479 1.82578 1.83903 1.85371 1.85945 1.86327 1.86971 1.88012 1.89411 1.90744 1.91373 1.92017 1.92075 1.93260 1.93981 1.94368 1.94897 1.95767 1.96505 1.97720 1.98143 1.98557 1.99623 2.00295 2.00637 2.01210 2.01698 2.02409 2.03149 2.03910 2.04687 2.05137 2.05633 2.06371 2.06830 2.08089 2.08549 2.09690 2.09776 2.10100 2.11399 2.12281 2.12501 2.14029 2.16733 2.18748 2.20141 2.21464 2.22206 2.23681 2.24321 2.25296 2.26290 2.27438 2.28939 2.30790 2.32007 2.33330 2.34297 2.34753 2.35712 2.35865 2.37604 2.39167 2.40072 2.41315 2.41632 2.42343 2.43922 2.45526 2.45923 2.48005 2.48581 2.49287 2.50516 2.51178 2.51842 2.53388 2.53554 2.55191 2.56819 2.57658 2.59988 2.61511 2.62296 2.63221 2.63580 2.64681 2.65589 2.66029 2.66701 2.67484 2.68335 2.69883 2.71399 2.72039 2.72670 2.73094 2.73426 2.74364 2.75105 2.76019 2.76821 2.76973 2.77975 2.78828 2.79100 2.79642 2.79874 2.81015 2.81448 2.81732 2.82653 2.83132 2.83384 2.85119 2.85836 2.86369 2.86706 2.86859 2.88180 2.88963 2.90280 2.91194 2.91882 2.92267 2.93232 2.94506 2.94810 2.95222 2.97066 2.99116 2.99356 3.00224 3.01316 3.02371 3.04224 3.05022 3.06725 3.07882 3.09826 3.10468 3.10881 3.11287 3.12566 3.14852 3.15704 3.15904 3.17698 3.18220 3.18987 3.20678 3.22063 3.22829 3.24649 3.26630 3.27058 3.31587 3.34610 3.36049 3.37114 3.38598 3.39568 3.40507 3.41203 3.45577 3.46822 3.53068 3.54766 3.55928 3.58204 3.59656 3.62433 3.64624 3.65509 3.69404 3.70115 3.71877 3.72561 3.79350 3.81288 3.83515 3.84495 3.86081 3.90044 3.97000 3.97617 4.00095 4.01300 4.02704 4.04197 4.08970 4.11083 4.14470 4.15919 4.16956 4.17962 4.18358 4.23603 4.24591 4.31631 4.33788 4.54035 4.56341 4.63091 4.84556 4.85422 5.12097 5.14025 5.15294 5.24847 5.42441 5.42733 5.65656 5.87379 5.89579 9.79777 9.83008 23.53613 23.59961 23.62895 23.77596 23.80022 23.87140 23.89006 23.94905 23.96340 23.96394 23.97333 23.98512 23.99871 24.01944 24.07176 24.07791 24.09079 24.10207 24.18172 24.19024 24.19775 24.35446 25.94039 25.98880 26.09537 26.14887 26.62865 26.70088 35.87384 49.92963 49.97800 50.02192 215.79595 215.83319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 0.114206 0.109949 0.145393 -0.275482 -0.025306 -0.335286 0.537746 0.470204 -0.258378 -0.531050 -0.511286 -1.773762 -0.382188 0.555761 0.518155 1.111337 -0.468356 0.642768 -0.533213 -1.176319 -0.274548 -0.202081 -0.604183 0.093802 -0.272102 0.288358 -0.128908 -0.250499 0.199467 0.208261 0.166332 0.165817 0.158187 0.170427 0.156565 0.171211 0.206015 0.252224 0.199622 0.165224 0.175477 0.170462 0.178117 0.164191 0.165207 0.168116 0.174345 -0.00000 1.9626 2.6545 -4.1408 5.2957 -171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4904 8.6231 8.5505 -17.1736 9.2470 6.3063 -8.4904 -71.4050 55.0743 -49.3488 48.6834 1.8457 -87.9986 80.5585 -50.2763 8.9715 -1.6426 -7679.4308 -6164.8258 -1752.6962 26.4851 281.8651 3.3204 -198.9270 162.3473 -152.5222 -2277.6068 -1764.2455 -1399.5053 -39.9337 83.0180 172.0787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Cypermethrin-theta CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9602968 RMSD=7.627e-09 Dipole=0.637561,-0.9742415,1.7278142 Quadrupole=1.7651305,8.1009327,-9.8660632,-7.4421831,-6.5390105,-7.0837462 PG=C01 [X(C22H19Cl2N1O3)] 0 2.5638529035 -0.4640671664 -2.0982135082 0 4.7445767752 -0.3366343016 -0.1434170784 0 -1.7527854269 -1.6022380744 -0.0001990722 0 -2.0001977001 -1.5109023291 2.238521148 0 -1.3062779803 3.4666540808 -0.5513615806 0 -3.7931433571 -1.7219153075 -2.6121526208 0 0.6145564083 -3.4772325551 0.6539016154 0 1.052487796 -2.1160682608 0.1573602461 0 0.0922235889 -2.2143359768 1.3491634798 0 -0.2941775711 -4.2939376384 -0.2443465777 0 1.5646953798 -4.3308538996 1.4726281099 0 2.4072307361 -1.591401136 0.3837426831 0 -1.3033941233 -1.7500350362 1.2696700393 0 3.1216567339 -0.8955769235 -0.4980885706 0 -3.1061808604 -1.1211193125 -0.1553642327 0 -3.2076579221 0.3753768124 0.0900778541 0 -3.4744517303 -1.4686439256 -1.5325523256 0 -2.1880242164 1.210564139 -0.3641704679 0 -4.3091791004 0.8945871143 0.7688595998 0 -2.2693351649 2.5742119127 -0.1011094597 0 -4.3872987752 2.2683322723 0.9947590369 0 -3.365209722 3.1132690524 0.5693952588 0 0.0470550084 3.1398117705 -0.4773912904 0 0.5837255727 2.3910864018 0.5698085203 0 0.8628087149 3.6745903558 -1.4713826926 0 1.9610130452 2.1769033204 0.6093093239 0 2.2389640081 3.4625548689 -1.4113613167 0 2.7928215804 2.714018141 -0.3730626796 0 0.5797471763 -1.8084462261 -0.7661132506 0 0.5128159105 -2.0313042515 2.3299019874 0 -0.9405054448 -4.939656196 0.3582508943 0 0.3181628418 -4.935031678 -0.8854336076 0 -0.9234844652 -3.6757400338 -0.8829665586 0 0.9958508395 -5.0708193069 2.0429588806 0 2.1585304928 -3.747960859 2.1778720656 0 2.2481994971 -4.8687872485 0.8085290935 0 2.8749212306 -1.7863345376 1.3420310775 0 -3.7737009528 -1.6621899083 0.5191379301 0 -1.3359582143 0.8029807084 -0.893038059 0 -5.0893907559 0.2325647292 1.1255301172 0 -5.237935386 2.681683801 1.5235037004 0 -3.401309388 4.1797653037 0.755463786 0 -0.0593230633 1.9817725196 1.3385152784 0 0.4149606495 4.2510359991 -2.2720818922 0 2.3816734004 1.5877050836 1.41578926 0 2.8760041969 3.8784102484 -2.1836919569 0 3.8607517917 2.5400076126 -0.336396951 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5639,-.4641,-2.0982;4.7446,-.3366,-.1434;-1.7528,-1.6022,-.0002;-2.0002,-1.5109,2.2385;-1.3063,3.4667,-.5514;-3.7931,-1.7219,-2.6122;.6146,-3.4772,.6539;1.0525,-2.1161,.1574;.0922,-2.2143,1.3492;-.2942,-4.2939,-.2443;1.5647,-4.3309,1.4726;2.4072,-1.5914,.3837;-1.3034,-1.75,1.2697;3.1217,-.8956,-.4981;-3.1062,-1.1211,-.1554;-3.2077,.3754,.0901;-3.4745,-1.4686,-1.5326;-2.188,1.2106,-.3642;-4.3092,.8946,.7689;-2.2693,2.5742,-.1011;-4.3873,2.2683,.9948;-3.3652,3.1133,.5694;.0471,3.1398,-.4774;.5837,2.3911,.5698;.8628,3.6746,-1.4714;1.961,2.1769,.6093;2.239,3.4626,-1.4114;2.7928,2.714,-.3731;.5797,-1.8084,-.7661;.5128,-2.0313,2.3299;-.9405,-4.9397,.3583;.3182,-4.935,-.8854;-.9235,-3.6757,-.883;.9959,-5.0708,2.043;2.1585,-3.748,2.1779;2.2482,-4.8688,.8085;2.8749,-1.7863,1.342;-3.7737,-1.6622,.5191;-1.336,.803,-.893;-5.0894,.2326,1.1255;-5.2379,2.6817,1.5235;-3.4013,4.1798,.7555;-.0593,1.9818,1.3385;.415,4.251,-2.2721;2.3817,1.5877,1.4158;2.876,3.8784,-2.1837;3.8608,2.54,-.3364; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-theta CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2920.4535352077 47 47 47 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 -0.0593500007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931386 0.000000 4.932592 6.621026 0.000000 6.382295 7.248760 2.254201 0.000000 5.728982 7.158510 5.118283 5.748133 0.000000 6.500594 8.994794 3.316577 5.175733 6.111678 0.000000 4.522506 5.249395 3.089945 3.635163 7.304781 5.759867 0.000000 3.178198 4.109547 2.856292 3.743841 6.101873 5.595150 1.513640 0.000000 4.588769 5.234305 2.366327 2.379917 6.151540 5.570510 1.533339 1.533675 0.000000 5.125726 6.407767 3.071220 4.101271 7.832330 4.946167 1.516461 2.591909 2.648268 0.000000 5.357356 5.355095 4.540952 4.609467 8.552202 7.224848 1.517151 2.626321 2.581291 2.530765 0.000000 2.730480 2.704722 4.177710 4.782479 6.344170 6.887457 2.615918 1.470324 2.584443 3.872442 3.065965 0.000000 5.286961 6.369652 1.355125 1.217125 5.525397 4.611745 2.653472 2.630854 1.472971 3.127652 3.863645 3.818215 0.000000 1.748641 1.752734 4.950500 5.839611 6.215988 7.277813 3.778568 2.490115 3.785357 4.825056 4.255465 1.331241 4.841089 0.000000 6.029566 7.889864 1.444725 2.665674 4.944100 2.620817 4.477730 4.287452 3.699800 4.240525 5.896596 5.559632 2.382498 6.241337 0.000000 6.229255 7.987460 2.456779 3.103517 3.685469 3.470371 5.456173 4.935653 4.379626 5.513865 6.843640 5.956629 3.087885 6.482398 1.519882 0.000000 6.147379 8.412109 2.308698 4.049223 5.479131 1.153797 5.053216 4.875258 4.645591 4.444761 6.528121 6.187200 3.555998 6.701281 1.467325 2.470733 0.000000 5.328380 7.106582 2.869454 3.770366 2.429498 4.028556 5.555751 4.673264 4.457015 5.822418 6.940032 5.433852 3.495304 5.713709 2.514629 1.394106 3.193457 0.000000 7.569981 9.182519 3.655234 3.643855 4.168444 4.306231 6.585529 6.179438 5.419825 6.638344 7.893220 7.172072 4.034796 7.747720 2.522789 1.394157 3.402665 2.425468 0.000000 6.048080 7.594062 4.209482 4.715344 1.388041 5.204233 6.745877 5.753264 5.532670 7.147954 8.053346 6.281535 4.638016 6.423381 3.789291 2.398307 4.454887 1.391168 2.781897 0.000000 8.083996 9.564123 4.786639 4.639807 3.649542 5.411553 7.625369 7.036724 6.347128 7.832778 8.899655 7.838145 5.072802 8.283920 3.801635 2.406924 4.602780 2.793273 1.394385 2.404217 0.000000 7.420731 8.841865 5.016010 5.102176 2.370691 5.803825 7.699376 6.857973 6.398848 8.059784 8.974116 7.449125 5.328527 7.699987 4.303768 2.783994 5.042226 2.424376 2.419383 1.393234 1.392666 0.000000 4.685006 5.853540 5.094524 5.761646 1.394205 6.552917 6.736999 5.388699 5.657317 7.445225 7.868714 5.356898 5.365309 5.073260 5.310568 4.307816 5.895103 2.954724 5.056773 2.413950 4.752915 3.569316 0.000000 4.380770 5.026115 4.661634 4.968579 2.446627 6.796958 5.869002 4.550197 4.696689 6.791400 6.852873 4.384062 4.604336 4.287616 5.145568 4.320627 5.982160 3.154132 5.120512 2.936600 4.990665 4.014429 1.394716 0.000000 4.518291 5.737729 6.070472 6.989244 2.365294 7.218138 7.465054 6.018348 6.574856 8.145040 8.558445 5.792875 6.452315 5.190002 6.362673 5.467327 6.728182 4.074914 6.284629 3.591491 5.968504 4.728213 1.392645 2.427289 0.000000 3.829990 3.825271 5.333452 5.652029 3.699433 7.660869 5.812417 4.411268 4.829362 6.905534 6.576723 3.801330 5.149104 3.466058 6.094106 5.498205 6.886353 4.369895 6.401961 4.307946 6.360660 5.408052 2.402363 1.394401 2.788978 0.000000 3.999460 4.724364 6.601331 7.485146 3.648062 8.044063 7.420557 5.915205 6.667539 8.242688 8.337221 5.365928 6.848892 4.539441 7.152494 6.438220 7.548147 5.076051 7.363831 4.778146 7.150031 5.954172 2.404356 2.795155 1.393688 2.411072 0.000000 3.623368 3.628852 6.279462 6.902417 4.171435 8.250210 6.643123 5.161380 5.877752 7.658823 7.385465 4.388402 6.277366 3.626698 7.039453 6.456740 7.623503 5.202814 7.419753 5.071384 7.322821 6.242514 2.780543 2.423509 2.419495 1.394795 1.394679 0.000000 2.741992 4.460918 2.463708 3.971458 5.606237 4.747370 2.191461 1.082090 2.208353 2.685824 3.513492 2.170017 2.773814 2.714124 3.798881 4.454950 4.139979 4.115403 5.793456 5.269458 6.662758 6.447445 4.985216 4.406901 5.535451 4.436518 5.563524 5.050235 0.000000 5.125543 5.186233 3.278173 2.567958 6.468255 6.562081 2.215860 2.240171 1.082703 3.521009 2.670074 2.751338 2.121750 4.011665 4.483539 4.964962 5.579735 5.006224 5.852293 5.904317 6.654367 6.678705 5.902395 4.760304 6.865092 4.771449 6.867250 5.917983 3.104747 0.000000 6.192386 7.332097 3.453497 4.051508 8.463288 5.226346 2.155066 3.461940 3.078280 1.094448 2.808649 4.734849 3.337073 5.795607 4.419861 5.784589 4.695098 6.316914 6.749441 7.644280 8.015025 8.412691 8.182382 7.490516 8.989146 7.689425 9.156293 8.547004 3.657846 3.802376 0.000000 5.148153 6.425651 4.022435 5.182524 8.563804 5.496227 2.140696 3.094060 3.527982 1.094054 2.734836 4.141845 4.173502 4.932221 5.177360 6.448525 5.178661 6.657405 7.624528 7.981168 8.807096 8.969889 8.089691 7.473972 8.646708 7.450693 8.630500 8.055707 3.139777 4.336808 1.769468 0.000000 4.894200 6.619930 2.401339 3.948357 7.160327 3.878461 2.183332 2.723843 2.854780 1.089050 3.488415 4.128279 2.913162 4.923475 3.437973 4.751401 3.435210 5.073872 5.922782 6.440847 7.131329 7.359485 6.896244 6.417836 7.587123 6.693329 7.825314 7.409450 2.400030 3.884540 1.771551 1.768477 0.000000 6.389844 6.422281 4.874480 4.656990 9.215137 7.471257 2.148112 3.505602 3.075287 2.738519 1.093805 4.105039 4.112434 5.329974 6.104049 7.151523 6.763398 7.442252 8.084104 8.585160 9.161887 9.389864 8.640998 7.617090 9.426054 7.450931 9.289571 8.346853 4.325171 3.091005 2.570004 3.008851 3.767112 0.000000 5.406769 4.869617 4.964525 4.722619 8.456021 7.903899 2.186238 2.822919 2.703403 3.490130 1.090767 2.816292 4.098958 4.027961 6.329413 7.082145 7.119903 7.066929 8.085161 8.047957 8.969026 8.954071 7.677901 6.538637 8.371990 6.132163 8.054850 6.976157 3.862813 2.382939 3.786183 3.765625 4.344280 1.766347 0.000000 5.286809 5.261037 5.228027 5.600817 9.163143 7.622446 2.151540 3.071027 3.462171 2.811171 1.094339 3.308624 4.749009 4.272772 6.606322 7.601566 7.056229 7.616680 8.730250 8.754073 9.746948 9.761187 8.404540 7.452062 8.950229 7.054355 8.622022 7.693615 3.824777 3.657518 3.221120 2.568840 3.787360 1.770031 1.771833 0.000000 3.698708 2.793528 4.821944 4.964508 6.975762 7.752600 2.905496 2.198507 2.815429 4.341412 2.865018 1.083997 4.179100 2.059215 6.201475 6.575572 6.977012 6.125842 7.689419 6.896404 8.324708 7.971343 5.964398 4.826671 6.464178 4.132719 5.961246 4.816790 3.116502 2.572050 5.046656 4.627408 4.790444 3.848382 2.249405 3.190442 0.000000 6.960648 8.646221 2.087440 2.474769 5.791303 3.131920 4.750720 4.860966 3.992390 4.429005 6.043955 6.182820 2.583298 7.012018 1.092380 2.157817 2.082413 3.398135 2.624158 4.538163 4.006460 4.793162 6.216950 5.951368 7.344428 6.901718 8.132772 7.941438 4.541561 4.667905 4.335282 5.424727 3.760853 6.057178 6.503323 6.828565 6.700503 0.000000 4.273919 6.231658 2.599228 3.949928 2.685662 3.920231 4.951541 3.915209 4.021364 5.242584 6.353458 4.623278 3.346081 4.786587 2.716618 2.156994 3.184715 1.082516 3.407395 2.153045 3.875785 3.404997 2.747047 2.889150 3.662677 3.874885 4.485762 4.579221 3.241232 4.673166 5.890669 5.971680 4.497686 6.968424 6.507919 6.921739 5.425089 3.743514 0.000000 8.333664 9.931824 3.970731 3.717733 5.251975 4.412541 6.820560 6.646511 5.734672 6.734973 8.076022 7.750899 4.276125 8.445717 2.721447 2.152551 3.545073 3.404940 1.083613 3.865316 2.157402 3.403020 6.115923 6.095268 7.349842 7.331789 8.400800 8.398373 6.315312 6.161196 6.674866 7.745299 6.055054 8.123898 8.335729 8.942288 8.219069 2.385130 4.299796 0.000000 9.158629 10.561222 5.728868 5.345276 4.514330 6.211502 8.540499 8.028337 7.239613 8.730712 9.770059 8.832150 5.931710 9.314849 4.671647 3.390544 5.447437 3.876785 2.150765 3.385780 1.083519 2.145621 5.669620 5.906413 6.868354 7.274298 8.070144 8.251731 7.697340 7.478882 8.826695 9.730753 8.051237 9.961487 9.822232 10.656595 9.263615 4.692757 4.959297 2.485686 0.000000 8.080335 9.357420 6.059721 6.045351 2.570112 6.806189 8.646798 7.735086 7.310389 9.080613 9.879583 8.196565 6.310958 8.359401 5.386658 3.866990 6.094661 3.397322 3.408343 2.143102 2.164027 1.083208 3.806922 4.371995 4.837019 5.726021 6.084588 6.464460 7.350013 7.508436 9.453951 9.980308 8.398395 10.323080 9.786925 10.667524 8.679256 5.858581 4.287879 4.308940 2.491451 0.000000 4.967322 5.536117 4.183910 4.095825 2.707657 6.577727 5.542882 4.407216 4.198858 6.476507 6.519561 4.445565 3.934316 4.665928 4.598147 3.748482 5.640169 2.832891 4.423546 2.703268 4.351053 3.577809 2.156360 1.082571 3.407563 2.156751 3.877713 3.405938 4.382195 4.173125 7.045820 7.275344 6.139153 7.165800 6.201068 7.248153 4.775817 5.267489 2.828282 5.329791 5.228970 4.042276 0.000000 5.184609 6.657590 6.642394 7.705742 2.557107 7.314365 8.266036 6.844607 7.417453 8.810855 9.433641 6.719867 7.177019 6.079546 6.763060 5.807228 6.956233 4.433974 6.544507 3.838008 6.137187 4.863969 2.142682 3.400623 1.083502 3.872302 2.165532 3.409240 6.245992 7.788172 9.655297 9.290641 8.158116 10.288537 9.318051 9.799087 7.454063 7.765438 4.105675 7.615101 6.987458 4.871861 4.290794 0.000000 4.073227 3.423086 5.410592 5.429461 4.582698 8.081229 5.418189 4.131382 4.438641 6.671578 5.974950 3.342527 4.974091 3.221365 6.318449 5.870935 7.233823 4.918600 6.757695 4.990597 6.816121 6.005863 3.382841 2.143297 3.872700 1.083753 3.395321 2.153512 4.420575 4.174381 7.400115 7.218019 6.626628 6.830065 5.394432 6.486361 3.410700 7.018150 4.446039 7.598517 7.698495 6.371632 2.473808 4.955975 0.000000 4.354521 5.041913 7.498723 8.507526 4.508384 8.719218 8.201924 6.688760 7.573114 8.977660 9.081862 6.060553 7.814888 5.068783 8.055802 7.379175 8.327260 6.006034 8.321515 5.701982 8.090147 6.864232 3.385254 3.879232 2.145200 3.396055 1.084090 2.154323 6.294653 7.802686 9.939090 9.268483 8.555302 10.074138 8.814735 9.266121 6.672335 9.067641 5.372586 9.364329 9.000637 6.937876 4.961786 2.490662 4.295109 0.000000 3.716236 3.015536 6.984485 7.575672 5.253863 9.051252 6.908376 5.459779 6.296563 7.998420 7.466806 4.438453 6.903066 3.517904 7.872406 7.404723 8.444246 6.193213 8.406948 6.134696 8.359194 7.305040 3.863150 3.403276 3.400461 2.152954 2.153332 1.082635 5.464311 6.262166 8.915154 8.290210 7.862771 8.473115 6.982668 7.668209 4.744072 8.756442 5.507532 9.357701 9.287917 7.524526 4.299296 4.306736 2.482883 2.484663 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.73,-.5525,1.782;4.6883,-.9104,-.3697;-1.2495,1.9457,.2808;-1.6373,2.2741,-1.9154;-2.1137,-3.0952,.0808;-3.0377,2.1573,3.0659;1.4852,3.2483,-.3295;1.5792,1.76,-.0698;.6127,2.2824,-1.1399;.8735,4.1136,.7552;2.5781,3.9555,-1.1087;2.7347,.9559,-.4941;-.849,2.1752,-.9933;3.2906,-.0268,.2112;-2.6707,1.7999,.4957;-3.1735,.4346,.0564;-2.8574,2.0063,1.9364;-2.3839,-.69,.292;-4.4088,.3213,-.58;-2.8336,-1.9307,-.1482;-4.8559,-.9358,-.9853;-4.0681,-2.0657,-.7798;-.7284,-3.1096,-.0754;-.0742,-2.3631,-1.0551;-.0264,-3.9815,.7532;1.3067,-2.4966,-1.1952;1.3517,-4.1136,.5927;2.0229,-3.3729,-.3799;1.095,1.4384,.843;.9151,2.1574,-2.172;.3858,4.9873,.3118;1.6672,4.4716,1.4178;.1413,3.5795,1.3591;2.1914,4.8948,-1.5147;2.9583,3.3617,-1.941;3.4146,4.1935,-.4445;3.1825,1.1766,-1.4562;-3.2102,2.5903,-.0311;-1.4267,-.5973,.7888;-5.0075,1.2051,-.766;-5.8133,-1.0344,-1.4829;-4.3922,-3.046,-1.1072;-.6299,-1.6898,-1.6953;-.5638,-4.5468,1.5053;1.8209,-1.9114,-1.9487;1.9001,-4.7922,1.2361;3.0953,-3.4679,-.4934; 0.1814488 0.1396413 0.0938622 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= 746 RedAO= T EigKep= 1.15D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.50D-07 NBFU= 745 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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96029680348 -2050.96029680 1 2.043973915323e+03 -1.065920783987e+04 3.643862234151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.4714 277.28 0.0411 0.000 108 109 0.68124 -2050.79597438 2 Singlet-A 4.8349 256.44 0.0045 0.000 108 110 0.68474 108 111 0.12493 3 Singlet-A 4.8908 253.50 0.1062 0.000 108 110 -0.12378 108 111 0.65426 4 Singlet-A 4.9593 250.01 0.0300 0.000 107 109 0.61986 107 110 -0.25688 107 112 0.13550 5 Singlet-A 5.0423 245.89 0.0248 0.000 104 111 0.10603 106 111 -0.14979 106 115 0.12524 107 109 0.13014 107 110 0.15046 108 111 0.12200 108 112 0.49923 108 113 -0.28211 108 114 -0.10250 6 Singlet-A 5.0537 245.34 0.1492 0.000 107 109 0.29657 107 110 0.54482 107 112 -0.14052 107 114 -0.13063 108 112 -0.15024 7 Singlet-A 5.1732 239.67 0.0413 0.000 107 110 0.16273 107 112 0.44112 107 113 0.41363 107 115 0.10830 108 113 0.21368 8 Singlet-A 5.2639 235.54 0.0099 0.000 104 109 -0.15614 104 111 -0.19504 105 109 0.44837 105 111 -0.16971 106 109 -0.36996 108 109 -0.10261 108 113 -0.13059 9 Singlet-A 5.2950 234.15 0.0004 0.000 107 111 -0.11419 107 112 -0.14348 107 113 -0.12830 108 112 0.39546 108 113 0.52154 10 Singlet-A 5.3707 230.85 0.0088 0.000 107 111 0.64799 107 112 -0.14391 108 113 0.14037 108 114 -0.10711 PT35926.100S 2024-10-10T19:14:31.000 -101.57151 -101.57094 -19.19303 -19.17335 -19.13240 -14.33726 -10.32592 -10.29170 -10.28708 -10.24881 -10.24324 -10.23715 -10.20938 -10.20696 -10.20072 -10.20022 -10.19976 -10.18733 -10.18614 -10.18386 -10.18360 -10.17899 -10.17873 -10.17826 -10.17680 -10.17181 -10.16026 -10.15848 -9.48616 -9.48548 -7.25094 -7.25032 -7.24079 -7.24058 -7.24009 -7.23992 -1.13436 -1.08747 -1.04505 -0.93668 -0.92311 -0.89577 -0.88070 -0.86107 -0.84278 -0.81698 -0.77375 -0.77207 -0.75705 -0.75427 -0.73912 -0.72884 -0.69316 -0.67165 -0.64814 -0.63148 -0.61586 -0.60032 -0.59470 -0.58224 -0.56335 -0.55835 -0.54239 -0.51862 -0.50869 -0.50509 -0.49475 -0.49012 -0.48704 -0.48409 -0.47716 -0.46759 -0.45535 -0.44667 -0.44199 -0.43963 -0.43077 -0.42834 -0.41918 -0.41579 -0.41056 -0.40756 -0.40311 -0.39734 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0.24212 0.24554 0.24570 0.24743 0.24816 0.25105 0.25590 0.25753 0.25925 0.26192 0.26469 0.26626 0.26943 0.27100 0.27213 0.27292 0.27638 0.27684 0.27987 0.28450 0.28607 0.28818 0.29070 0.29257 0.29535 0.29857 0.30110 0.30416 0.30751 0.31141 0.31481 0.31835 0.32124 0.32438 0.32802 0.33136 0.33283 0.33340 0.33639 0.33936 0.34423 0.34854 0.35068 0.35608 0.35922 0.36121 0.36200 0.36518 0.36960 0.37408 0.37548 0.38064 0.38245 0.38785 0.39301 0.39749 0.40005 0.40685 0.41298 0.41884 0.42122 0.43163 0.43857 0.44663 0.45129 0.45679 0.46479 0.46850 0.47511 0.48530 0.48848 0.49136 0.49607 0.49906 0.51052 0.51568 0.51854 0.52766 0.53268 0.53483 0.54174 0.54589 0.55633 0.56414 0.56546 0.56837 0.56963 0.58052 0.58094 0.58552 0.58885 0.59498 0.59727 0.60186 0.60466 0.60844 0.61835 0.61983 0.62427 0.63099 0.63411 0.64167 0.64732 0.65143 0.65641 0.65831 0.66606 0.66872 0.66961 0.67337 0.67791 0.68231 0.68364 0.69038 0.69339 0.69701 0.70088 0.70479 0.70931 0.71185 0.71334 0.71680 0.71994 0.72409 0.72719 0.72842 0.73499 0.74168 0.74264 0.75110 0.75199 0.75791 0.76079 0.76704 0.76831 0.77103 0.77389 0.78310 0.78379 0.79393 0.79449 0.80002 0.80764 0.81210 0.81466 0.81795 0.81847 0.82589 0.82605 0.83477 0.83705 0.84322 0.84753 0.85200 0.85759 0.85912 0.86424 0.87424 0.88423 0.88671 0.89326 0.89906 0.90536 0.91344 0.91793 0.91856 0.92595 0.92874 0.93054 0.94094 0.94818 0.95354 0.96161 0.96353 0.97048 0.97410 0.97995 0.98662 0.99050 0.99784 1.00537 1.01407 1.01582 1.01727 1.02774 1.03489 1.03748 1.04443 1.05127 1.05749 1.05907 1.07267 1.07747 1.07984 1.08702 1.09628 1.09958 1.10635 1.10773 1.11429 1.12512 1.13713 1.14032 1.14786 1.15241 1.15463 1.18151 1.18823 1.19277 1.20479 1.20910 1.22932 1.23740 1.24939 1.25165 1.26999 1.28530 1.29863 1.31239 1.31761 1.32400 1.33190 1.34181 1.34364 1.35966 1.36413 1.37419 1.37948 1.39612 1.39723 1.41164 1.42747 1.43716 1.45700 1.46395 1.47031 1.47829 1.48466 1.49231 1.50663 1.51066 1.51511 1.51838 1.51858 1.52873 1.53187 1.53992 1.55330 1.55711 1.56922 1.57326 1.57532 1.58184 1.58820 1.58873 1.59469 1.60477 1.61371 1.62122 1.62700 1.63107 1.64122 1.64873 1.65764 1.66150 1.66762 1.67416 1.67912 1.68186 1.69146 1.69665 1.70039 1.71288 1.72383 1.72668 1.73121 1.73795 1.73976 1.75072 1.75790 1.76446 1.76808 1.77696 1.79081 1.80294 1.80682 1.81477 1.82181 1.82479 1.82578 1.83903 1.85371 1.85945 1.86327 1.86971 1.88012 1.89411 1.90744 1.91373 1.92017 1.92075 1.93260 1.93981 1.94368 1.94897 1.95767 1.96505 1.97720 1.98143 1.98557 1.99623 2.00295 2.00637 2.01210 2.01698 2.02409 2.03149 2.03910 2.04687 2.05137 2.05633 2.06371 2.06830 2.08089 2.08549 2.09690 2.09776 2.10100 2.11399 2.12281 2.12501 2.14029 2.16733 2.18748 2.20141 2.21464 2.22206 2.23681 2.24321 2.25296 2.26290 2.27438 2.28939 2.30790 2.32007 2.33330 2.34297 2.34753 2.35712 2.35865 2.37604 2.39167 2.40072 2.41315 2.41632 2.42343 2.43922 2.45526 2.45923 2.48005 2.48581 2.49287 2.50516 2.51178 2.51842 2.53388 2.53554 2.55191 2.56819 2.57658 2.59988 2.61511 2.62296 2.63221 2.63580 2.64681 2.65589 2.66029 2.66701 2.67484 2.68335 2.69883 2.71399 2.72039 2.72670 2.73094 2.73426 2.74364 2.75105 2.76019 2.76821 2.76973 2.77975 2.78828 2.79100 2.79642 2.79874 2.81015 2.81448 2.81732 2.82653 2.83132 2.83384 2.85119 2.85836 2.86369 2.86706 2.86859 2.88180 2.88963 2.90280 2.91194 2.91882 2.92267 2.93232 2.94506 2.94810 2.95222 2.97066 2.99116 2.99356 3.00224 3.01316 3.02371 3.04224 3.05022 3.06725 3.07882 3.09826 3.10468 3.10881 3.11287 3.12566 3.14852 3.15704 3.15904 3.17698 3.18220 3.18987 3.20678 3.22063 3.22829 3.24649 3.26630 3.27058 3.31587 3.34610 3.36049 3.37114 3.38598 3.39568 3.40507 3.41203 3.45577 3.46822 3.53068 3.54766 3.55928 3.58204 3.59656 3.62433 3.64624 3.65509 3.69404 3.70115 3.71877 3.72561 3.79350 3.81288 3.83515 3.84495 3.86081 3.90044 3.97000 3.97617 4.00095 4.01300 4.02704 4.04197 4.08970 4.11083 4.14470 4.15919 4.16956 4.17962 4.18358 4.23603 4.24591 4.31631 4.33788 4.54035 4.56341 4.63091 4.84556 4.85422 5.12097 5.14025 5.15294 5.24847 5.42441 5.42733 5.65656 5.87379 5.89579 9.79777 9.83008 23.53613 23.59961 23.62895 23.77596 23.80022 23.87140 23.89006 23.94905 23.96340 23.96394 23.97333 23.98512 23.99871 24.01944 24.07176 24.07791 24.09079 24.10207 24.18172 24.19024 24.19775 24.35446 25.94039 25.98880 26.09537 26.14887 26.62865 26.70088 35.87384 49.92963 49.97800 50.02192 215.79595 215.83319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 0.114206 0.109949 0.145393 -0.275482 -0.025306 -0.335286 0.537746 0.470204 -0.258378 -0.531050 -0.511286 -1.773762 -0.382188 0.555761 0.518155 1.111337 -0.468356 0.642768 -0.533213 -1.176319 -0.274548 -0.202081 -0.604183 0.093802 -0.272102 0.288358 -0.128908 -0.250499 0.199467 0.208261 0.166332 0.165817 0.158187 0.170427 0.156565 0.171211 0.206015 0.252224 0.199622 0.165224 0.175477 0.170462 0.178117 0.164191 0.165207 0.168116 0.174345 -0.00000 1.9626 2.6545 -4.1408 5.2957 -171.8400 -171.9126 -197.6367 9.2470 6.3063 -8.4904 8.6231 8.5505 -17.1736 9.2470 6.3063 -8.4904 -71.4050 55.0743 -49.3488 48.6834 1.8457 -87.9986 80.5585 -50.2763 8.9715 -1.6426 -7679.4308 -6164.8258 -1752.6962 26.4851 281.8651 3.3204 -198.9270 162.3473 -152.5222 -2277.6068 -1764.2455 -1399.5053 -39.9337 83.0180 172.0787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cypermethrin-theta CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9602968 RMSD=7.471e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 2.5638529035 -0.4640671664 -2.0982135082 0 4.7445767752 -0.3366343016 -0.1434170784 0 -1.7527854269 -1.6022380744 -0.0001990722 0 -2.0001977001 -1.5109023291 2.238521148 0 -1.3062779803 3.4666540808 -0.5513615806 0 -3.7931433571 -1.7219153075 -2.6121526208 0 0.6145564083 -3.4772325551 0.6539016154 0 1.052487796 -2.1160682608 0.1573602461 0 0.0922235889 -2.2143359768 1.3491634798 0 -0.2941775711 -4.2939376384 -0.2443465777 0 1.5646953798 -4.3308538996 1.4726281099 0 2.4072307361 -1.591401136 0.3837426831 0 -1.3033941233 -1.7500350362 1.2696700393 0 3.1216567339 -0.8955769235 -0.4980885706 0 -3.1061808604 -1.1211193125 -0.1553642327 0 -3.2076579221 0.3753768124 0.0900778541 0 -3.4744517303 -1.4686439256 -1.5325523256 0 -2.1880242164 1.210564139 -0.3641704679 0 -4.3091791004 0.8945871143 0.7688595998 0 -2.2693351649 2.5742119127 -0.1011094597 0 -4.3872987752 2.2683322723 0.9947590369 0 -3.365209722 3.1132690524 0.5693952588 0 0.0470550084 3.1398117705 -0.4773912904 0 0.5837255727 2.3910864018 0.5698085203 0 0.8628087149 3.6745903558 -1.4713826926 0 1.9610130452 2.1769033204 0.6093093239 0 2.2389640081 3.4625548689 -1.4113613167 0 2.7928215804 2.714018141 -0.3730626796 0 0.5797471763 -1.8084462261 -0.7661132506 0 0.5128159105 -2.0313042515 2.3299019874 0 -0.9405054448 -4.939656196 0.3582508943 0 0.3181628418 -4.935031678 -0.8854336076 0 -0.9234844652 -3.6757400338 -0.8829665586 0 0.9958508395 -5.0708193069 2.0429588806 0 2.1585304928 -3.747960859 2.1778720656 0 2.2481994971 -4.8687872485 0.8085290935 0 2.8749212306 -1.7863345376 1.3420310775 0 -3.7737009528 -1.6621899083 0.5191379301 0 -1.3359582143 0.8029807084 -0.893038059 0 -5.0893907559 0.2325647292 1.1255301172 0 -5.237935386 2.681683801 1.5235037004 0 -3.401309388 4.1797653037 0.755463786 0 -0.0593230633 1.9817725196 1.3385152784 0 0.4149606495 4.2510359991 -2.2720818922 0 2.3816734004 1.5877050836 1.41578926 0 2.8760041969 3.8784102484 -2.1836919569 0 3.8607517917 2.5400076126 -0.336396951 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5639,-.4641,-2.0982;4.7446,-.3366,-.1434;-1.7528,-1.6022,-.0002;-2.0002,-1.5109,2.2385;-1.3063,3.4667,-.5514;-3.7931,-1.7219,-2.6122;.6146,-3.4772,.6539;1.0525,-2.1161,.1574;.0922,-2.2143,1.3492;-.2942,-4.2939,-.2443;1.5647,-4.3309,1.4726;2.4072,-1.5914,.3837;-1.3034,-1.75,1.2697;3.1217,-.8956,-.4981;-3.1062,-1.1211,-.1554;-3.2077,.3754,.0901;-3.4745,-1.4686,-1.5326;-2.188,1.2106,-.3642;-4.3092,.8946,.7689;-2.2693,2.5742,-.1011;-4.3873,2.2683,.9948;-3.3652,3.1133,.5694;.0471,3.1398,-.4774;.5837,2.3911,.5698;.8628,3.6746,-1.4714;1.961,2.1769,.6093;2.239,3.4626,-1.4114;2.7928,2.714,-.3731;.5797,-1.8084,-.7661;.5128,-2.0313,2.3299;-.9405,-4.9397,.3583;.3182,-4.935,-.8854;-.9235,-3.6757,-.883;.9959,-5.0708,2.043;2.1585,-3.748,2.1779;2.2482,-4.8688,.8085;2.8749,-1.7863,1.342;-3.7737,-1.6622,.5191;-1.336,.803,-.893;-5.0894,.2326,1.1255;-5.2379,2.6817,1.5235;-3.4013,4.1798,.7555;-.0593,1.9818,1.3385;.415,4.251,-2.2721;2.3817,1.5877,1.4158;2.876,3.8784,-2.1837;3.8608,2.54,-.3364; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-theta CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2920.4535352077 47 47 47 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 -0.0593500007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931386 0.000000 4.932592 6.621026 0.000000 6.382295 7.248760 2.254201 0.000000 5.728982 7.158510 5.118283 5.748133 0.000000 6.500594 8.994794 3.316577 5.175733 6.111678 0.000000 4.522506 5.249395 3.089945 3.635163 7.304781 5.759867 0.000000 3.178198 4.109547 2.856292 3.743841 6.101873 5.595150 1.513640 0.000000 4.588769 5.234305 2.366327 2.379917 6.151540 5.570510 1.533339 1.533675 0.000000 5.125726 6.407767 3.071220 4.101271 7.832330 4.946167 1.516461 2.591909 2.648268 0.000000 5.357356 5.355095 4.540952 4.609467 8.552202 7.224848 1.517151 2.626321 2.581291 2.530765 0.000000 2.730480 2.704722 4.177710 4.782479 6.344170 6.887457 2.615918 1.470324 2.584443 3.872442 3.065965 0.000000 5.286961 6.369652 1.355125 1.217125 5.525397 4.611745 2.653472 2.630854 1.472971 3.127652 3.863645 3.818215 0.000000 1.748641 1.752734 4.950500 5.839611 6.215988 7.277813 3.778568 2.490115 3.785357 4.825056 4.255465 1.331241 4.841089 0.000000 6.029566 7.889864 1.444725 2.665674 4.944100 2.620817 4.477730 4.287452 3.699800 4.240525 5.896596 5.559632 2.382498 6.241337 0.000000 6.229255 7.987460 2.456779 3.103517 3.685469 3.470371 5.456173 4.935653 4.379626 5.513865 6.843640 5.956629 3.087885 6.482398 1.519882 0.000000 6.147379 8.412109 2.308698 4.049223 5.479131 1.153797 5.053216 4.875258 4.645591 4.444761 6.528121 6.187200 3.555998 6.701281 1.467325 2.470733 0.000000 5.328380 7.106582 2.869454 3.770366 2.429498 4.028556 5.555751 4.673264 4.457015 5.822418 6.940032 5.433852 3.495304 5.713709 2.514629 1.394106 3.193457 0.000000 7.569981 9.182519 3.655234 3.643855 4.168444 4.306231 6.585529 6.179438 5.419825 6.638344 7.893220 7.172072 4.034796 7.747720 2.522789 1.394157 3.402665 2.425468 0.000000 6.048080 7.594062 4.209482 4.715344 1.388041 5.204233 6.745877 5.753264 5.532670 7.147954 8.053346 6.281535 4.638016 6.423381 3.789291 2.398307 4.454887 1.391168 2.781897 0.000000 8.083996 9.564123 4.786639 4.639807 3.649542 5.411553 7.625369 7.036724 6.347128 7.832778 8.899655 7.838145 5.072802 8.283920 3.801635 2.406924 4.602780 2.793273 1.394385 2.404217 0.000000 7.420731 8.841865 5.016010 5.102176 2.370691 5.803825 7.699376 6.857973 6.398848 8.059784 8.974116 7.449125 5.328527 7.699987 4.303768 2.783994 5.042226 2.424376 2.419383 1.393234 1.392666 0.000000 4.685006 5.853540 5.094524 5.761646 1.394205 6.552917 6.736999 5.388699 5.657317 7.445225 7.868714 5.356898 5.365309 5.073260 5.310568 4.307816 5.895103 2.954724 5.056773 2.413950 4.752915 3.569316 0.000000 4.380770 5.026115 4.661634 4.968579 2.446627 6.796958 5.869002 4.550197 4.696689 6.791400 6.852873 4.384062 4.604336 4.287616 5.145568 4.320627 5.982160 3.154132 5.120512 2.936600 4.990665 4.014429 1.394716 0.000000 4.518291 5.737729 6.070472 6.989244 2.365294 7.218138 7.465054 6.018348 6.574856 8.145040 8.558445 5.792875 6.452315 5.190002 6.362673 5.467327 6.728182 4.074914 6.284629 3.591491 5.968504 4.728213 1.392645 2.427289 0.000000 3.829990 3.825271 5.333452 5.652029 3.699433 7.660869 5.812417 4.411268 4.829362 6.905534 6.576723 3.801330 5.149104 3.466058 6.094106 5.498205 6.886353 4.369895 6.401961 4.307946 6.360660 5.408052 2.402363 1.394401 2.788978 0.000000 3.999460 4.724364 6.601331 7.485146 3.648062 8.044063 7.420557 5.915205 6.667539 8.242688 8.337221 5.365928 6.848892 4.539441 7.152494 6.438220 7.548147 5.076051 7.363831 4.778146 7.150031 5.954172 2.404356 2.795155 1.393688 2.411072 0.000000 3.623368 3.628852 6.279462 6.902417 4.171435 8.250210 6.643123 5.161380 5.877752 7.658823 7.385465 4.388402 6.277366 3.626698 7.039453 6.456740 7.623503 5.202814 7.419753 5.071384 7.322821 6.242514 2.780543 2.423509 2.419495 1.394795 1.394679 0.000000 2.741992 4.460918 2.463708 3.971458 5.606237 4.747370 2.191461 1.082090 2.208353 2.685824 3.513492 2.170017 2.773814 2.714124 3.798881 4.454950 4.139979 4.115403 5.793456 5.269458 6.662758 6.447445 4.985216 4.406901 5.535451 4.436518 5.563524 5.050235 0.000000 5.125543 5.186233 3.278173 2.567958 6.468255 6.562081 2.215860 2.240171 1.082703 3.521009 2.670074 2.751338 2.121750 4.011665 4.483539 4.964962 5.579735 5.006224 5.852293 5.904317 6.654367 6.678705 5.902395 4.760304 6.865092 4.771449 6.867250 5.917983 3.104747 0.000000 6.192386 7.332097 3.453497 4.051508 8.463288 5.226346 2.155066 3.461940 3.078280 1.094448 2.808649 4.734849 3.337073 5.795607 4.419861 5.784589 4.695098 6.316914 6.749441 7.644280 8.015025 8.412691 8.182382 7.490516 8.989146 7.689425 9.156293 8.547004 3.657846 3.802376 0.000000 5.148153 6.425651 4.022435 5.182524 8.563804 5.496227 2.140696 3.094060 3.527982 1.094054 2.734836 4.141845 4.173502 4.932221 5.177360 6.448525 5.178661 6.657405 7.624528 7.981168 8.807096 8.969889 8.089691 7.473972 8.646708 7.450693 8.630500 8.055707 3.139777 4.336808 1.769468 0.000000 4.894200 6.619930 2.401339 3.948357 7.160327 3.878461 2.183332 2.723843 2.854780 1.089050 3.488415 4.128279 2.913162 4.923475 3.437973 4.751401 3.435210 5.073872 5.922782 6.440847 7.131329 7.359485 6.896244 6.417836 7.587123 6.693329 7.825314 7.409450 2.400030 3.884540 1.771551 1.768477 0.000000 6.389844 6.422281 4.874480 4.656990 9.215137 7.471257 2.148112 3.505602 3.075287 2.738519 1.093805 4.105039 4.112434 5.329974 6.104049 7.151523 6.763398 7.442252 8.084104 8.585160 9.161887 9.389864 8.640998 7.617090 9.426054 7.450931 9.289571 8.346853 4.325171 3.091005 2.570004 3.008851 3.767112 0.000000 5.406769 4.869617 4.964525 4.722619 8.456021 7.903899 2.186238 2.822919 2.703403 3.490130 1.090767 2.816292 4.098958 4.027961 6.329413 7.082145 7.119903 7.066929 8.085161 8.047957 8.969026 8.954071 7.677901 6.538637 8.371990 6.132163 8.054850 6.976157 3.862813 2.382939 3.786183 3.765625 4.344280 1.766347 0.000000 5.286809 5.261037 5.228027 5.600817 9.163143 7.622446 2.151540 3.071027 3.462171 2.811171 1.094339 3.308624 4.749009 4.272772 6.606322 7.601566 7.056229 7.616680 8.730250 8.754073 9.746948 9.761187 8.404540 7.452062 8.950229 7.054355 8.622022 7.693615 3.824777 3.657518 3.221120 2.568840 3.787360 1.770031 1.771833 0.000000 3.698708 2.793528 4.821944 4.964508 6.975762 7.752600 2.905496 2.198507 2.815429 4.341412 2.865018 1.083997 4.179100 2.059215 6.201475 6.575572 6.977012 6.125842 7.689419 6.896404 8.324708 7.971343 5.964398 4.826671 6.464178 4.132719 5.961246 4.816790 3.116502 2.572050 5.046656 4.627408 4.790444 3.848382 2.249405 3.190442 0.000000 6.960648 8.646221 2.087440 2.474769 5.791303 3.131920 4.750720 4.860966 3.992390 4.429005 6.043955 6.182820 2.583298 7.012018 1.092380 2.157817 2.082413 3.398135 2.624158 4.538163 4.006460 4.793162 6.216950 5.951368 7.344428 6.901718 8.132772 7.941438 4.541561 4.667905 4.335282 5.424727 3.760853 6.057178 6.503323 6.828565 6.700503 0.000000 4.273919 6.231658 2.599228 3.949928 2.685662 3.920231 4.951541 3.915209 4.021364 5.242584 6.353458 4.623278 3.346081 4.786587 2.716618 2.156994 3.184715 1.082516 3.407395 2.153045 3.875785 3.404997 2.747047 2.889150 3.662677 3.874885 4.485762 4.579221 3.241232 4.673166 5.890669 5.971680 4.497686 6.968424 6.507919 6.921739 5.425089 3.743514 0.000000 8.333664 9.931824 3.970731 3.717733 5.251975 4.412541 6.820560 6.646511 5.734672 6.734973 8.076022 7.750899 4.276125 8.445717 2.721447 2.152551 3.545073 3.404940 1.083613 3.865316 2.157402 3.403020 6.115923 6.095268 7.349842 7.331789 8.400800 8.398373 6.315312 6.161196 6.674866 7.745299 6.055054 8.123898 8.335729 8.942288 8.219069 2.385130 4.299796 0.000000 9.158629 10.561222 5.728868 5.345276 4.514330 6.211502 8.540499 8.028337 7.239613 8.730712 9.770059 8.832150 5.931710 9.314849 4.671647 3.390544 5.447437 3.876785 2.150765 3.385780 1.083519 2.145621 5.669620 5.906413 6.868354 7.274298 8.070144 8.251731 7.697340 7.478882 8.826695 9.730753 8.051237 9.961487 9.822232 10.656595 9.263615 4.692757 4.959297 2.485686 0.000000 8.080335 9.357420 6.059721 6.045351 2.570112 6.806189 8.646798 7.735086 7.310389 9.080613 9.879583 8.196565 6.310958 8.359401 5.386658 3.866990 6.094661 3.397322 3.408343 2.143102 2.164027 1.083208 3.806922 4.371995 4.837019 5.726021 6.084588 6.464460 7.350013 7.508436 9.453951 9.980308 8.398395 10.323080 9.786925 10.667524 8.679256 5.858581 4.287879 4.308940 2.491451 0.000000 4.967322 5.536117 4.183910 4.095825 2.707657 6.577727 5.542882 4.407216 4.198858 6.476507 6.519561 4.445565 3.934316 4.665928 4.598147 3.748482 5.640169 2.832891 4.423546 2.703268 4.351053 3.577809 2.156360 1.082571 3.407563 2.156751 3.877713 3.405938 4.382195 4.173125 7.045820 7.275344 6.139153 7.165800 6.201068 7.248153 4.775817 5.267489 2.828282 5.329791 5.228970 4.042276 0.000000 5.184609 6.657590 6.642394 7.705742 2.557107 7.314365 8.266036 6.844607 7.417453 8.810855 9.433641 6.719867 7.177019 6.079546 6.763060 5.807228 6.956233 4.433974 6.544507 3.838008 6.137187 4.863969 2.142682 3.400623 1.083502 3.872302 2.165532 3.409240 6.245992 7.788172 9.655297 9.290641 8.158116 10.288537 9.318051 9.799087 7.454063 7.765438 4.105675 7.615101 6.987458 4.871861 4.290794 0.000000 4.073227 3.423086 5.410592 5.429461 4.582698 8.081229 5.418189 4.131382 4.438641 6.671578 5.974950 3.342527 4.974091 3.221365 6.318449 5.870935 7.233823 4.918600 6.757695 4.990597 6.816121 6.005863 3.382841 2.143297 3.872700 1.083753 3.395321 2.153512 4.420575 4.174381 7.400115 7.218019 6.626628 6.830065 5.394432 6.486361 3.410700 7.018150 4.446039 7.598517 7.698495 6.371632 2.473808 4.955975 0.000000 4.354521 5.041913 7.498723 8.507526 4.508384 8.719218 8.201924 6.688760 7.573114 8.977660 9.081862 6.060553 7.814888 5.068783 8.055802 7.379175 8.327260 6.006034 8.321515 5.701982 8.090147 6.864232 3.385254 3.879232 2.145200 3.396055 1.084090 2.154323 6.294653 7.802686 9.939090 9.268483 8.555302 10.074138 8.814735 9.266121 6.672335 9.067641 5.372586 9.364329 9.000637 6.937876 4.961786 2.490662 4.295109 0.000000 3.716236 3.015536 6.984485 7.575672 5.253863 9.051252 6.908376 5.459779 6.296563 7.998420 7.466806 4.438453 6.903066 3.517904 7.872406 7.404723 8.444246 6.193213 8.406948 6.134696 8.359194 7.305040 3.863150 3.403276 3.400461 2.152954 2.153332 1.082635 5.464311 6.262166 8.915154 8.290210 7.862771 8.473115 6.982668 7.668209 4.744072 8.756442 5.507532 9.357701 9.287917 7.524526 4.299296 4.306736 2.482883 2.484663 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.73,-.5525,1.782;4.6883,-.9104,-.3697;-1.2495,1.9457,.2808;-1.6373,2.2741,-1.9154;-2.1137,-3.0952,.0808;-3.0377,2.1573,3.0659;1.4852,3.2483,-.3295;1.5792,1.76,-.0698;.6127,2.2824,-1.1399;.8735,4.1136,.7552;2.5781,3.9555,-1.1087;2.7347,.9559,-.4941;-.849,2.1752,-.9933;3.2906,-.0268,.2112;-2.6707,1.7999,.4957;-3.1735,.4346,.0564;-2.8574,2.0063,1.9364;-2.3839,-.69,.292;-4.4088,.3213,-.58;-2.8336,-1.9307,-.1482;-4.8559,-.9358,-.9853;-4.0681,-2.0657,-.7798;-.7284,-3.1096,-.0754;-.0742,-2.3631,-1.0551;-.0264,-3.9815,.7532;1.3067,-2.4966,-1.1952;1.3517,-4.1136,.5927;2.0229,-3.3729,-.3799;1.095,1.4384,.843;.9151,2.1574,-2.172;.3858,4.9873,.3118;1.6672,4.4716,1.4178;.1413,3.5795,1.3591;2.1914,4.8948,-1.5147;2.9583,3.3617,-1.941;3.4146,4.1935,-.4445;3.1825,1.1766,-1.4562;-3.2102,2.5903,-.0311;-1.4267,-.5973,.7888;-5.0075,1.2051,-.766;-5.8133,-1.0344,-1.4829;-4.3922,-3.046,-1.1072;-.6299,-1.6898,-1.6953;-.5638,-4.5468,1.5053;1.8209,-1.9114,-1.9487;1.9001,-4.7922,1.2361;3.0953,-3.4679,-.4934; 0.1814488 0.1396413 0.0938622 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= 1279 RedAO= T EigKep= 1.05D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.60D-07 NBFU= 1275 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= 1407 1407 1407 1407 1407 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96564706426 -2051.04834973233 -0.082702668071 -2051.04806112543 0.000288606903 -2051.04886989996 -0.000808774529 -2051.04891610979 -0.000046209837 -2051.04892077705 -0.000004667255 -2051.04892167809 -0.000000901046 -2051.04892174897 -0.000000070875 -2051.04892176466 -0.000000015695 -2051.04892176544 -0.000000000775 -2051.04892176507 0.000000000374 -2051.04892176554 -0.000000000475 -2051.04892177 12 2.043595485863e+03 -1.065933480813e+04 3.644279006900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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. PT34362.500S 2024-10-10T20:26:24.000 -101.56931 -101.56880 -19.19189 -19.17257 -19.13051 -14.33504 -10.32234 -10.28924 -10.28471 -10.24653 -10.24122 -10.23537 -10.20823 -10.20511 -10.19907 -10.19844 -10.19802 -10.18535 -10.18452 -10.18202 -10.18170 -10.17741 -10.17728 -10.17655 -10.17510 -10.17023 -10.15904 -10.15733 -9.48394 -9.48329 -7.24796 -7.24738 -7.23902 -7.23877 -7.23832 -7.23814 -1.13021 -1.08410 -1.04107 -0.93277 -0.91914 -0.89358 -0.87832 -0.85900 -0.83971 -0.81441 -0.77161 -0.76992 -0.75512 -0.75250 -0.73756 -0.72707 -0.69249 -0.66976 -0.64596 -0.62955 -0.61422 -0.59829 -0.59301 -0.58039 -0.56174 -0.55648 -0.54057 -0.51712 -0.50716 -0.50323 -0.49326 -0.48844 -0.48544 -0.48224 -0.47563 -0.46586 -0.45388 -0.44547 -0.44043 -0.43866 -0.42935 -0.42692 -0.41829 -0.41485 -0.40967 -0.40663 -0.40212 -0.39626 -0.39215 -0.38481 -0.38377 -0.37846 -0.37477 -0.37125 -0.36547 -0.36345 -0.36016 -0.34977 -0.34893 -0.34252 -0.33956 -0.33577 -0.33228 -0.32946 -0.32060 -0.30816 -0.29037 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0.27807 0.28231 0.28401 0.28621 0.28999 0.29272 0.29485 0.29689 0.29976 0.30444 0.30526 0.30873 0.31336 0.31589 0.31855 0.31935 0.32415 0.32540 0.32725 0.32956 0.33298 0.33464 0.33615 0.34041 0.34116 0.34221 0.34796 0.34938 0.35226 0.35227 0.35542 0.36051 0.36244 0.36550 0.36708 0.36863 0.37144 0.37431 0.38062 0.38613 0.38908 0.39083 0.39272 0.39772 0.39998 0.40474 0.40566 0.40676 0.41345 0.41439 0.41666 0.41821 0.42151 0.42541 0.42801 0.43616 0.44289 0.44384 0.44461 0.44633 0.45062 0.45469 0.45766 0.45911 0.46591 0.46804 0.47103 0.47451 0.47873 0.48263 0.48529 0.48821 0.49080 0.49413 0.49865 0.50454 0.50617 0.50715 0.50921 0.51357 0.52060 0.52221 0.52431 0.52934 0.53037 0.53437 0.53937 0.54169 0.54430 0.54806 0.55245 0.55560 0.55624 0.55937 0.56028 0.56386 0.56739 0.56962 0.57213 0.57422 0.57466 0.57704 0.58054 0.58519 0.58870 0.59110 0.59299 0.59343 0.59807 0.60072 0.60231 0.60732 0.60888 0.61122 0.61463 0.61787 0.61885 0.62152 0.62355 0.62531 0.62815 0.63021 0.63552 0.63701 0.64168 0.64506 0.64522 0.64988 0.65442 0.65554 0.66209 0.66550 0.66943 0.67494 0.67712 0.68011 0.68102 0.68333 0.68690 0.68949 0.69094 0.69773 0.70075 0.70569 0.70921 0.71246 0.71638 0.71968 0.72161 0.72438 0.72687 0.73143 0.73263 0.74191 0.74480 0.74672 0.74973 0.75070 0.75627 0.76007 0.76161 0.76868 0.77055 0.78184 0.78364 0.78587 0.78965 0.79425 0.79513 0.79709 0.80164 0.80386 0.80885 0.81522 0.81749 0.82354 0.82483 0.82996 0.83070 0.83641 0.83913 0.84412 0.84594 0.84964 0.85343 0.86248 0.86875 0.87231 0.87887 0.88258 0.88709 0.89344 0.89651 0.90178 0.90631 0.91026 0.91375 0.92043 0.92299 0.93274 0.93462 0.93901 0.94315 0.94555 0.96065 0.96317 0.97125 0.97189 0.97563 0.97909 0.98191 0.98706 0.99171 1.00093 1.00594 1.00997 1.01361 1.01643 1.01972 1.02680 1.03529 1.04163 1.04894 1.05352 1.05688 1.06122 1.06467 1.06748 1.07284 1.08099 1.08492 1.08778 1.09114 1.09570 1.10047 1.10458 1.10896 1.11169 1.11384 1.12530 1.13195 1.13388 1.13845 1.14078 1.14442 1.14858 1.15209 1.15270 1.15802 1.16330 1.16881 1.17585 1.17644 1.18044 1.18574 1.18652 1.19131 1.19349 1.19509 1.19656 1.20200 1.20907 1.21027 1.21457 1.21907 1.22044 1.22461 1.22815 1.22925 1.23137 1.23590 1.23891 1.24164 1.24570 1.25081 1.25376 1.25526 1.25918 1.26575 1.26851 1.27100 1.27548 1.27885 1.28166 1.28724 1.28922 1.29377 1.29752 1.30007 1.30740 1.31377 1.31786 1.31990 1.32374 1.32633 1.32867 1.33068 1.33549 1.33980 1.34486 1.34833 1.35101 1.35276 1.36020 1.36476 1.36838 1.36935 1.37519 1.37623 1.38052 1.38346 1.38501 1.39158 1.39245 1.39465 1.39886 1.40453 1.40680 1.41017 1.41342 1.41536 1.41874 1.42098 1.42439 1.42554 1.43512 1.43938 1.44366 1.44544 1.44714 1.45454 1.45775 1.46137 1.46314 1.46656 1.47059 1.47543 1.48013 1.48472 1.48830 1.49232 1.49989 1.50541 1.51097 1.51695 1.52012 1.52330 1.52717 1.53149 1.53568 1.54096 1.54592 1.55409 1.56193 1.56887 1.57465 1.57700 1.58279 1.58470 1.58524 1.59213 1.60245 1.60777 1.60919 1.61906 1.62131 1.62605 1.63697 1.64148 1.64689 1.64888 1.65351 1.66084 1.66509 1.67233 1.67451 1.68110 1.68834 1.69832 1.70279 1.70690 1.71585 1.72135 1.72710 1.73407 1.74112 1.74668 1.75288 1.75809 1.76569 1.77385 1.77998 1.79033 1.79505 1.80369 1.80834 1.81318 1.82671 1.83085 1.83622 1.83812 1.84567 1.85124 1.85773 1.86717 1.86917 1.87046 1.88258 1.88402 1.88552 1.89805 1.90119 1.91945 1.93117 1.93454 1.93659 1.95185 1.96064 1.96921 1.97016 1.97734 1.97915 1.98940 2.00154 2.00496 2.00867 2.01946 2.03472 2.04138 2.04498 2.04798 2.05279 2.05880 2.06358 2.07206 2.07253 2.08144 2.08479 2.08860 2.09435 2.09740 2.10479 2.11480 2.11593 2.12323 2.13505 2.13773 2.14215 2.14788 2.15104 2.15793 2.17379 2.17395 2.18143 2.18688 2.19900 2.20796 2.21141 2.21616 2.23008 2.23279 2.24407 2.24924 2.26427 2.26624 2.28788 2.28999 2.29893 2.30139 2.30441 2.32265 2.32569 2.34454 2.35416 2.36408 2.36967 2.37748 2.38620 2.39443 2.39674 2.40454 2.42017 2.42133 2.42756 2.43155 2.43903 2.44365 2.44731 2.45887 2.46001 2.46169 2.47160 2.47773 2.48358 2.49734 2.50474 2.51483 2.52458 2.53126 2.54245 2.54617 2.56004 2.56602 2.59493 2.59954 2.62416 2.62828 2.64865 2.64966 2.65730 2.67143 2.67675 2.68624 2.70089 2.71475 2.73272 2.74261 2.75679 2.77099 2.77436 2.79271 2.79685 2.80414 2.81270 2.81612 2.82002 2.82465 2.82777 2.83345 2.83831 2.84578 2.84828 2.85329 2.86371 2.87443 2.87780 2.88086 2.89082 2.89277 2.89997 2.90421 2.90842 2.91390 2.91587 2.92008 2.92715 2.92952 2.93717 2.94006 2.94213 2.94712 2.95598 2.96146 2.96840 2.96942 2.97330 2.98214 2.98533 2.99418 3.00053 3.00547 3.00954 3.01548 3.01740 3.02363 3.03031 3.03611 3.04420 3.04705 3.05406 3.06336 3.06984 3.07180 3.07631 3.09300 3.09933 3.10485 3.10858 3.11134 3.11958 3.12633 3.13315 3.13761 3.14606 3.15061 3.15930 3.16659 3.17440 3.18731 3.19070 3.19247 3.20043 3.21278 3.21848 3.22279 3.22862 3.23030 3.24095 3.24501 3.24740 3.25442 3.25910 3.26682 3.26943 3.28065 3.28385 3.28740 3.28915 3.29941 3.30300 3.31011 3.31796 3.31836 3.31983 3.32978 3.33470 3.34081 3.35422 3.35980 3.36708 3.37507 3.38170 3.38442 3.39728 3.40007 3.40456 3.40662 3.41279 3.42041 3.42180 3.42647 3.43448 3.44473 3.45092 3.46668 3.46996 3.48069 3.48356 3.49194 3.49458 3.51546 3.52187 3.52944 3.53758 3.53828 3.54239 3.54871 3.55658 3.56408 3.57194 3.58026 3.58948 3.59792 3.60129 3.60750 3.61365 3.62256 3.62637 3.63458 3.63601 3.64563 3.65231 3.65615 3.66170 3.66653 3.67318 3.67991 3.68589 3.68831 3.69567 3.70144 3.71308 3.72727 3.73173 3.74339 3.75021 3.75377 3.76018 3.76583 3.77556 3.78457 3.78962 3.79641 3.80588 3.80805 3.81803 3.82235 3.83432 3.84726 3.85013 3.85554 3.86739 3.87846 3.89390 3.89559 3.90380 3.92760 3.93532 3.94185 3.95408 3.97633 3.98809 3.99992 4.00825 4.01471 4.02219 4.03928 4.04967 4.07205 4.07346 4.10598 4.12514 4.13809 4.16988 4.18352 4.18634 4.19162 4.19993 4.21706 4.21807 4.22868 4.23062 4.24106 4.24677 4.26732 4.27198 4.28068 4.28364 4.29626 4.30510 4.31515 4.32097 4.33665 4.33965 4.34214 4.34873 4.35093 4.35412 4.36246 4.36661 4.37236 4.37686 4.38124 4.38750 4.39043 4.40113 4.40207 4.41249 4.41832 4.41957 4.42735 4.43252 4.44002 4.45776 4.46456 4.46848 4.47149 4.47509 4.48799 4.49400 4.50283 4.51448 4.51793 4.52258 4.53282 4.54099 4.54654 4.55481 4.55910 4.57013 4.57118 4.57530 4.58443 4.59175 4.60278 4.61410 4.61752 4.63008 4.64142 4.64682 4.65737 4.66735 4.70294 4.70470 4.71492 4.74120 4.74529 4.75868 4.76374 4.77528 4.78757 4.80133 4.81832 4.83083 4.83613 4.85822 4.87240 4.88039 4.88870 4.91561 4.94494 4.96969 4.98481 4.99230 4.99843 5.02073 5.08631 5.09963 5.13070 5.15712 5.18176 5.19318 5.19880 5.21099 5.21852 5.23212 5.23894 5.25551 5.25994 5.27996 5.29999 5.30654 5.31673 5.32399 5.34797 5.35434 5.37907 5.40908 5.44527 5.46451 5.46527 5.47554 5.47949 5.52504 5.54061 5.56229 5.57065 5.57827 5.60219 5.63078 5.65390 5.65754 5.68181 5.71051 5.71830 5.74130 5.75862 5.78496 5.79221 5.79790 5.80767 5.81047 5.83169 5.85344 5.86954 5.87281 5.88330 5.90787 5.91442 5.94241 5.95202 5.95813 5.97404 5.98500 6.00457 6.01518 6.01938 6.02473 6.10590 6.14710 6.18550 6.21849 6.30180 6.33423 6.46836 6.53840 6.61516 6.64730 6.69520 6.76011 6.84764 6.91892 7.05051 7.06261 7.10097 7.10455 7.11463 7.11695 7.14162 7.14460 7.16120 7.18555 7.18643 7.19790 7.20907 7.22731 7.23764 7.24869 7.25398 7.26143 7.26554 7.28246 7.29713 7.30603 7.31294 7.32078 7.32697 7.33124 7.33725 7.35123 7.36005 7.36916 7.37077 7.38030 7.40429 7.42176 7.44375 7.44588 7.45467 7.46327 7.46574 7.47586 7.47920 7.48806 7.49471 7.51175 7.51724 7.54506 7.56689 7.56961 7.59143 7.60218 7.63127 7.63788 7.64461 7.65147 7.66063 7.69383 7.70095 7.70382 7.71357 7.72429 7.74727 7.77151 7.80972 7.83714 7.87133 7.87187 7.90424 7.91314 7.91730 7.94720 7.95719 7.96242 7.96511 7.97537 7.98414 7.98615 8.01193 8.02519 8.02967 8.05174 8.05980 8.10838 8.10952 8.12527 8.13193 8.17251 8.19705 8.22694 8.25775 8.26828 8.28469 8.29746 8.30592 8.31939 8.34768 8.37411 8.41599 8.46281 8.46739 8.49813 8.51840 8.58983 8.60401 8.61650 8.71199 8.71963 8.73755 8.86313 9.03934 9.38334 9.40171 10.06491 10.08866 10.19650 10.20185 10.88611 10.89553 11.17911 14.41815 14.45436 14.47444 14.48100 14.49003 14.50003 14.58652 14.61356 14.68426 14.80607 14.97682 15.07506 15.10063 15.11069 15.24367 23.99293 24.07968 24.09155 24.33927 24.45557 24.58390 24.62240 24.66184 24.75747 24.96944 24.97214 24.97836 24.99459 25.15402 25.25315 25.38421 25.39504 25.40734 25.41291 25.72454 25.80295 25.81000 26.21128 26.34537 26.64299 26.72838 27.90705 28.42373 37.00908 50.25098 50.28580 50.50149 216.08695 216.12591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 -0.865964 -0.761571 -0.364245 -0.781377 -0.833763 -1.152294 0.313991 0.414972 -0.374271 -0.489831 -0.480629 0.152291 0.703611 0.564327 0.854700 1.056014 0.708952 -0.517096 -0.867276 0.595756 -0.072911 -0.558162 0.540835 -0.522558 -0.304832 0.358209 -0.177570 -0.264101 0.177145 0.154344 0.159301 0.153276 0.181703 0.154074 0.167964 0.159812 0.183407 0.182852 0.183795 0.164020 0.159963 0.165468 0.176033 0.158911 0.128830 0.157952 0.155940 -0.00000 1.9542 2.5051 -4.0610 5.1562 -171.9036 -171.2742 -197.2507 9.7704 6.4217 -8.4186 8.2392 8.8686 -17.1079 9.7704 6.4217 -8.4186 -68.5266 52.5379 -49.3527 47.1957 0.6964 -86.1223 80.3280 -50.3048 8.5391 -0.9267 -7677.5544 -6152.5496 -1750.3540 31.3697 280.6858 9.6259 -195.8091 163.7386 -151.8180 -2274.6471 -1761.0801 -1398.0365 -41.4024 82.7368 170.9933 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 APULGAR 2024-10-10T00:00:00.000 0 Single Point Cypermethrin-thetaCONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0489218 RMSD=4.252e-09 Dipole=0.6460805,-0.9215932,1.6877321 Quadrupole=1.3147349,8.5128979,-9.8276328,-7.648487,-6.53233,-7.0402683 PG=C01 [X(C22H19Cl2N1O3)] 0 2.5638529035 -0.4640671664 -2.0982135082 0 4.7445767752 -0.3366343016 -0.1434170784 0 -1.7527854269 -1.6022380744 -0.0001990722 0 -2.0001977001 -1.5109023291 2.238521148 0 -1.3062779803 3.4666540808 -0.5513615806 0 -3.7931433571 -1.7219153075 -2.6121526208 0 0.6145564083 -3.4772325551 0.6539016154 0 1.052487796 -2.1160682608 0.1573602461 0 0.0922235889 -2.2143359768 1.3491634798 0 -0.2941775711 -4.2939376384 -0.2443465777 0 1.5646953798 -4.3308538996 1.4726281099 0 2.4072307361 -1.591401136 0.3837426831 0 -1.3033941233 -1.7500350362 1.2696700393 0 3.1216567339 -0.8955769235 -0.4980885706 0 -3.1061808604 -1.1211193125 -0.1553642327 0 -3.2076579221 0.3753768124 0.0900778541 0 -3.4744517303 -1.4686439256 -1.5325523256 0 -2.1880242164 1.210564139 -0.3641704679 0 -4.3091791004 0.8945871143 0.7688595998 0 -2.2693351649 2.5742119127 -0.1011094597 0 -4.3872987752 2.2683322723 0.9947590369 0 -3.365209722 3.1132690524 0.5693952588 0 0.0470550084 3.1398117705 -0.4773912904 0 0.5837255727 2.3910864018 0.5698085203 0 0.8628087149 3.6745903558 -1.4713826926 0 1.9610130452 2.1769033204 0.6093093239 0 2.2389640081 3.4625548689 -1.4113613167 0 2.7928215804 2.714018141 -0.3730626796 0 0.5797471763 -1.8084462261 -0.7661132506 0 0.5128159105 -2.0313042515 2.3299019874 0 -0.9405054448 -4.939656196 0.3582508943 0 0.3181628418 -4.935031678 -0.8854336076 0 -0.9234844652 -3.6757400338 -0.8829665586 0 0.9958508395 -5.0708193069 2.0429588806 0 2.1585304928 -3.747960859 2.1778720656 0 2.2481994971 -4.8687872485 0.8085290935 0 2.8749212306 -1.7863345376 1.3420310775 0 -3.7737009528 -1.6621899083 0.5191379301 0 -1.3359582143 0.8029807084 -0.893038059 0 -5.0893907559 0.2325647292 1.1255301172 0 -5.237935386 2.681683801 1.5235037004 0 -3.401309388 4.1797653037 0.755463786 0 -0.0593230633 1.9817725196 1.3385152784 0 0.4149606495 4.2510359991 -2.2720818922 0 2.3816734004 1.5877050836 1.41578926 0 2.8760041969 3.8784102484 -2.1836919569 0 3.8607517917 2.5400076126 -0.336396951