Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Pyridaben CONF32 water EM64L-G16RevC.01 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 97 97 694 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25ClN2OS)] C1[X(C19H25ClN2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 339.7340999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7933,-2.6922,1.9697;-.1343,-3.355,-.7662;-2.8343,-.0001,1.9784;-2.0137,.6642,-.0583;-1.3985,.3823,-1.1959;2.9981,2.4418,-.7521;-2.4507,2.0964,.1046;2.6324,1.0007,-.4203;4.5227,2.5714,-.8458;2.3687,2.8208,-2.0985;2.4916,3.4254,.3017;-1.751,2.7075,1.3198;-3.9721,2.1695,.2302;-2.0356,2.8981,-1.1253;1.9662,.6394,.7461;2.9579,-.0249,-1.3153;1.8936,-1.6833,.0778;1.6021,-.68,.9915;2.5928,-1.3376,-1.0775;-2.2229,-.2545,.9498;1.3637,-3.0638,.2766;-.9733,-1.8404,-.4444;-1.6393,-1.5649,.6999;-.9083,-.7917,-1.3988;4.9989,2.3215,.1044;4.9431,1.918,-1.6118;4.8031,3.5961,-1.0982;2.7278,2.1917,-2.9139;1.2807,2.7322,-2.0634;2.6105,3.8547,-2.3531;1.4043,3.3947,.4016;2.9252,3.2391,1.2857;2.763,4.4425,.0149;-1.9953,3.769,1.3643;-.6664,2.6238,1.2284;-2.0534,2.2641,2.2644;-4.2679,3.2176,.2817;-4.3556,1.6782,1.1199;-4.4574,1.7328,-.6436;-2.5077,2.544,-2.0403;-.9561,2.911,-1.2752;-2.3581,3.9267,-.9634;1.7009,1.3857,1.4826;3.4956,.2035,-2.2277;1.0694,-.9211,1.9041;2.8373,-2.101,-1.807;2.0644,-3.8315,-.0531;1.1124,-3.2583,1.3179;-.4145,-.9453,-2.3483; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476378/Gau-2872354.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476378/" 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 Pyridaben CONF32 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.705 1.8483 1.7612 1.2233 1.3236 1.5063 1.3799 1.2884 1.5234 1.533 1.5338 1.5279 1.5296 1.5284 1.5256 1.391 1.3995 1.0917 1.091 1.092 1.0906 1.0923 1.0919 1.0923 1.0914 1.0911 1.0902 1.0916 1.0865 1.0903 1.0863 1.0907 1.0888 1.09 1.0901 1.3905 1.0815 1.3831 1.0834 1.388 1.3939 1.4921 1.0839 1.0838 1.4561 1.0904 1.0888 1.3523 1.4195 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 98.4805 115.4845 123.822 120.666 120.419 109.3902 109.0503 112.2869 109.4837 108.5085 108.0814 109.456 110.0663 109.4834 111.776 107.8231 108.1786 122.9059 119.8757 117.2159 111.1751 112.0561 110.4158 107.815 107.6932 107.501 112.2543 111.1319 110.355 107.768 107.3932 107.7477 112.0212 112.3469 109.658 107.9551 107.3273 107.2976 108.5972 110.9399 113.6008 107.5038 107.427 108.5418 108.6573 113.3996 110.9702 107.4783 107.5792 108.5409 112.8738 112.7433 107.1975 108.5214 107.6593 107.5883 121.3179 120.6123 118.0613 121.6072 119.9662 118.42 118.1452 120.4332 121.1985 120.9781 119.2306 119.7843 120.6825 119.5496 119.7577 123.4826 122.1228 114.3911 111.0062 103.846 108.9283 112.5113 112.0042 108.168 124.3644 119.3805 116.1716 115.5319 122.6814 121.7313 123.3532 116.2025 120.4354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 49 -44.8084 -165.9422 78.9693 -76.2829 100.261 175.5134 -2.5844 -118.9416 117.8346 -0.952 59.2212 -64.0025 177.2108 -177.2797 3.3831 4.7166 -174.6205 -0.6794 -179.5943 117.7844 -62.7987 -122.5051 56.9118 -2.7437 176.6732 -61.3857 59.3419 179.1451 179.1707 -60.1017 59.7015 61.4207 -177.8517 -58.0485 -60.7517 60.0224 179.4921 58.901 179.675 -60.8553 176.9179 -62.3081 57.1616 -60.0962 61.6258 -179.1501 178.8675 -59.4104 59.8136 60.2279 -178.0501 -58.8261 174.1919 56.2525 -66.3461 -63.6019 178.4587 55.8601 55.1703 -62.7692 174.6322 -176.3693 64.19 -58.2831 61.775 -57.6658 179.8611 -56.7859 -176.2266 61.3003 62.2856 -61.1286 -179.3401 -178.7102 57.8756 -60.3359 -57.6642 178.9216 60.71 177.4524 -1.4633 -1.9791 179.1052 -177.1953 1.8535 2.2542 -178.697 0.0517 -178.988 178.9942 -0.0455 -0.5971 178.2401 -179.6602 -0.823 1.6493 -179.3163 -172.9894 6.0451 -1.3783 179.787 173.2174 -5.6174 99.549 -144.5617 -22.4533 -74.9239 40.9655 163.0739 -3.1297 179.5073 176.2176 -1.1455 -2.1611 175.0117 -178.8056 -1.6328 -174.1231 4.7477 2.6984 -178.4308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 718 A 694 A 1095 718 2551.6668033650 49 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= 694 RedAO= T EigKep= 1.38D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 9.79D-07 NBFU= 691 Berny optimization. local minimum Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00313 0.00339 0.00364 0.00376 0.00448 0.00497 0.00757 0.00861 0.01019 0.01525 0.01592 0.01636 0.01797 0.01850 0.02131 0.02149 0.02199 0.02226 0.02242 0.02283 0.02313 0.02381 0.02496 0.02949 0.03797 0.04752 0.05084 0.05122 0.05176 0.05309 0.05382 0.05407 0.05422 0.05451 0.05466 0.05588 0.05618 0.05698 0.05732 0.05845 0.05893 0.05995 0.06115 0.06240 0.06541 0.07863 0.08618 0.11654 0.13739 0.14736 0.15179 0.15364 0.15683 0.15843 0.15935 0.15963 0.15987 0.15991 0.15994 0.15996 0.15999 0.16000 0.16000 0.16001 0.16001 0.16009 0.16012 0.16025 0.16043 0.16052 0.16095 0.16159 0.16268 0.16443 0.16614 0.19060 0.19943 0.22030 0.22728 0.22981 0.23530 0.24026 0.24637 0.24807 0.25295 0.25544 0.26413 0.28202 0.28327 0.29152 0.29306 0.29479 0.29536 0.29997 0.30205 0.30408 0.31103 0.32389 0.33048 0.34539 0.34576 0.34596 0.34620 0.34637 0.34662 0.34671 0.34703 0.34739 0.34744 0.34758 0.34769 0.34784 0.34797 0.34848 0.34937 0.34964 0.34999 0.35168 0.35423 0.35536 0.35665 0.35716 0.35751 0.35844 0.36086 0.37817 0.38751 0.41828 0.42953 0.43195 0.46695 0.47451 0.47726 0.49005 0.53158 0.55509 0.58365 0.67753 0.93430 1.20197 -9.65896979e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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-1.06619 -3.13720 3.13794 0.99590 -1.07512 -1.00481 3.13633 1.06532 3.11316 -0.01571 -0.00978 -3.13865 -3.11258 0.01693 0.01097 3.14048 0.00043 -3.12752 3.12960 0.00165 -0.00278 3.11791 -3.13243 -0.01174 0.00797 3.13587 -3.04839 0.07950 -0.00680 -3.12753 3.04902 -0.07171 1.79164 -2.49118 -0.33357 -1.26205 0.73832 2.89592 -0.01334 -3.11362 3.11421 0.01393 -0.09003 3.00729 3.13589 -0.04998 -3.01579 0.09843 0.04787 -3.12109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000069 0.000991 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.159034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7364 1.8865 1.7827 1.2356 1.3384 1.5288 1.3969 1.3016 1.5356 1.5445 1.5451 1.5379 1.5364 1.5359 1.5317 1.398 1.407 1.0942 1.0924 1.0943 1.093 1.0934 1.0946 1.093 1.0938 1.0935 1.0924 1.0922 1.088 1.0925 1.0874 1.0931 1.0906 1.09 1.0923 1.3967 1.0818 1.3886 1.0837 1.3952 1.4008 1.4976 1.0847 1.0852 1.4595 1.091 1.0883 1.3651 1.4233 1.0823 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 99.1683 115.6258 123.9393 120.398 119.6503 109.7331 108.8058 112.3599 109.2749 108.16 108.459 108.2945 109.2335 109.5011 112.4242 108.7387 108.616 122.9768 119.8379 117.1767 110.8133 111.9164 109.9304 108.1648 108.1394 107.7468 111.4983 110.7639 110.1271 108.1292 108.0126 108.1978 111.9486 111.6169 109.3523 108.3068 107.6379 107.8146 108.6151 110.1801 112.3729 108.2752 108.3845 108.9137 108.4111 112.4521 110.3466 108.3704 108.1552 108.9936 112.0385 112.1608 107.0633 108.8213 108.3132 108.2972 121.316 120.5435 118.1366 121.6549 119.772 118.5696 118.0721 120.568 121.1749 121.0459 119.2681 119.6814 120.7302 119.7266 119.5325 122.5464 123.0165 114.4319 111.9327 102.3223 108.1754 112.5678 112.0981 109.2322 125.4456 118.1897 116.1957 115.5339 122.6591 121.7624 123.9318 115.8277 120.2235 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 -39.7788 -160.5382 84.2106 -67.1221 107.9597 175.7289 -2.0643 -117.159 120.0983 1.2673 60.7184 -62.0243 179.1447 -178.9998 1.7996 3.3071 -175.8935 -0.3328 -178.8283 125.1635 -55.9339 -115.3232 63.5794 4.793 -176.3043 -60.1448 60.6813 -179.6245 -179.3704 -58.5443 61.1498 62.7434 -176.4305 -56.7364 -59.9678 60.496 -179.8563 59.8306 -179.7056 -60.0579 177.5291 -62.0071 57.6406 -61.4462 60.1522 179.3592 177.2783 -61.1234 58.0837 58.8709 -179.5308 -60.3237 175.5962 57.1503 -64.5004 -63.6221 177.9319 56.2813 56.6865 -61.7595 176.5899 -176.1976 64.0034 -57.9232 63.5621 -56.2369 -178.1636 -56.8173 -176.6163 61.4571 61.6402 -61.0902 -179.7501 179.7901 57.0597 -61.6003 -57.5724 179.6972 61.0373 178.3696 -0.9016 -0.5604 -179.8315 -178.3359 0.9711 0.6293 179.9363 0.0239 -179.1936 179.3121 0.0945 -0.1596 178.6423 -179.4747 -0.6728 0.458 179.6724 -174.6567 4.5577 -0.3904 -179.1946 174.6932 -4.111 102.6469 -142.7402 -19.1165 -72.3146 42.2983 165.922 -0.7645 -178.3982 178.4319 0.7982 -5.154 172.3097 179.6768 -2.8595 -172.7972 5.6356 2.7385 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 Grimme-D3 -0.0668149755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7933,-2.6922,1.9697;-.1343,-3.3551,-.7662;-2.8343,-.0001,1.9784;-2.0137,.6642,-.0583;-1.3985,.3823,-1.1958;2.9981,2.4418,-.7521;-2.4507,2.0964,.1046;2.6324,1.0006,-.4203;4.5227,2.5714,-.8458;2.3687,2.8208,-2.0985;2.4916,3.4254,.3017;-1.751,2.7075,1.3198;-3.9721,2.1695,.2302;-2.0356,2.8981,-1.1253;1.9662,.6394,.7462;2.9579,-.0249,-1.3153;1.8936,-1.6833,.0778;1.6021,-.68,.9915;2.5928,-1.3376,-1.0775;-2.2229,-.2545,.9499;1.3637,-3.0638,.2766;-.9733,-1.8404,-.4443;-1.6393,-1.5649,.6999;-.9083,-.7917,-1.3989;4.9989,2.3215,.1044;4.9431,1.918,-1.6118;4.8032,3.5961,-1.0982;2.7278,2.1917,-2.9139;1.2807,2.7322,-2.0634;2.6105,3.8547,-2.3531;1.4043,3.3947,.4016;2.9252,3.2391,1.2857;2.763,4.4425,.0149;-1.9953,3.769,1.3643;-.6664,2.6238,1.2284;-2.0534,2.2641,2.2644;-4.2679,3.2176,.2817;-4.3556,1.6782,1.1199;-4.4574,1.7328,-.6436;-2.5077,2.544,-2.0403;-.9561,2.911,-1.2752;-2.3581,3.9267,-.9634;1.7009,1.3857,1.4826;3.4956,.2035,-2.2277;1.0694,-.9211,1.9041;2.8373,-2.101,-1.807;2.0644,-3.8315,-.0531;1.1124,-3.2583,1.3179;-.4145,-.9453,-2.3483; 0.000000 3.267592 0.000000 2.886340 5.106740 0.000000 3.927684 4.493069 2.294115 0.000000 4.430489 3.968727 3.504816 1.323593 0.000000 7.531466 6.589050 6.887346 5.362789 4.875288 0.000000 5.180912 5.986887 2.837969 1.506270 2.395074 5.526484 0.000000 6.239824 5.171660 6.053114 4.672314 4.151117 1.523419 5.226250 0.000000 8.690430 7.537671 8.289437 6.854393 6.322618 1.533009 7.053866 2.494321 0.000000 8.016568 6.795647 7.186838 5.293326 4.577445 1.533806 5.348367 2.489720 2.504236 0.000000 7.652914 7.349165 6.550657 5.296404 5.160988 1.527856 5.121618 2.533886 2.484253 2.478216 0.000000 5.438818 6.612078 2.989781 2.478576 3.443683 5.188101 1.529593 5.015459 6.638309 5.354373 4.421663 0.000000 5.604389 6.800191 3.009659 2.486877 3.442552 7.044345 1.528377 6.738608 8.572151 6.786292 6.584988 2.531824 0.000000 6.394413 6.545647 4.320911 2.475702 2.596126 5.068103 1.525575 5.087973 6.572436 4.511285 4.775983 2.468908 2.473494 0.000000 5.170077 4.759697 4.997208 4.060455 3.893379 2.560909 4.695001 1.391033 3.578095 3.607289 2.869757 4.292211 6.153911 4.961666 0.000000 6.362346 4.577453 6.663276 5.174187 4.377063 2.530529 5.980735 1.399538 3.067520 3.009729 3.838841 6.048402 7.431669 5.789264 2.382100 0.000000 4.265023 2.760368 5.366450 4.560314 4.089863 4.350273 5.758465 2.827939 5.085971 5.024779 5.148423 5.839894 7.019550 6.154272 2.417999 2.413209 0.000000 4.066258 3.641553 4.595455 3.997922 3.862244 3.838546 4.992035 2.424704 4.740972 4.731942 4.256900 4.777648 6.306456 5.524177 1.390490 2.754764 1.387983 0.000000 5.509773 3.406436 6.370299 5.125017 4.347717 3.815005 6.215021 2.429162 4.365603 4.287760 4.959697 6.401386 7.556979 6.274196 2.761655 1.383144 1.393884 2.386341 0.000000 2.677164 4.113521 1.223284 1.379882 2.385199 6.117612 2.508606 5.198694 7.530815 6.311325 6.015650 3.022046 3.074600 3.778836 4.288212 5.659036 4.443858 3.848860 5.336121 0.000000 3.601573 1.848289 5.468631 5.041552 4.655510 5.834513 6.419308 4.314527 6.557030 6.424925 6.586580 6.640609 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8.110243 7.334952 7.208194 8.326026 8.741118 7.125110 7.624524 9.516205 8.505173 8.615325 8.202063 7.603939 9.078501 5.459954 4.824901 3.649411 2.606000 0.000000 2.955543 2.454391 5.216033 5.367360 5.290650 6.379595 6.749852 4.861589 7.142499 7.107343 6.933846 6.815941 7.631321 7.605574 4.041479 4.578173 2.157155 2.648963 3.424282 4.587968 1.088280 3.177951 3.340869 4.362183 6.946856 7.144933 8.197554 7.086492 6.894963 8.169476 6.768433 6.756967 8.018504 7.892444 6.401432 6.532032 8.623238 7.401555 7.809522 7.854386 7.323773 8.573883 4.694011 5.519691 2.410030 3.768367 1.776750 0.000000 4.899426 2.883728 5.078090 3.240058 2.023093 5.625144 4.448826 4.619764 6.658310 5.191733 6.615736 5.351166 5.440621 4.402398 4.769720 4.001144 3.742358 4.376666 3.526543 3.843715 3.979305 2.178961 3.357695 1.082313 7.197400 6.375944 7.467424 4.764087 4.693455 6.176134 6.299358 7.182636 7.413416 6.234506 5.028461 5.811896 6.312235 5.897578 5.192703 4.143932 4.071151 5.483750 5.554637 4.337883 4.956264 3.533399 4.522741 4.779677 0.000000 C19H25ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2644,-.9089,-1.5411;2.3097,-2.5633,1.197;2.17,1.8088,-1.5601;1.1256,1.7518,.4993;.8301,1.1199,1.6415;-3.7618,-.1325,-.2811;.5144,3.1437,.3365;-2.4932,-.9976,-.2869;-5.0091,-1.0367,-.1705;-3.7112,.8178,.9361;-3.8969,.7164,-1.5563;-.4338,3.1158,-.8721;1.6409,4.175,.1737;-.2944,3.4967,1.5885;-1.5285,-.9269,-1.2964;-2.253,-1.895,.7698;-.1366,-2.5848,-.1913;-.3705,-1.7063,-1.2497;-1.1021,-2.6704,.82;1.8978,1.1949,-.5229;1.1604,-3.3265,-.0896;1.9952,-.8391,.8717;2.3378,-.1735,-.27;1.2396,-.1017,1.8261;-5.0637,-1.7289,-1.0161;-5.0066,-1.6239,.7507;-5.9156,-.4237,-.1728;-3.6588,.2623,1.876;-2.8384,1.4739,.8796;-4.6085,1.444,.9626;-3.0656,1.4167,-1.6708;-3.9459,.0918,-2.4529;-4.8189,1.3021,-1.5058;-.933,4.0846,-.9461;-1.197,2.3468,-.7345;.0915,2.9282,-1.8063;1.1933,5.1705,.1268;2.2208,4.017,-.7325;2.3124,4.1437,1.0357;.3287,3.5278,2.4829;-1.1164,2.8009,1.7566;-.7149,4.492,1.4283;-1.6567,-.2533,-2.1331;-2.9727,-1.9829,1.5752;.3623,-1.6153,-2.0442;-.9382,-3.3363,1.6611;1.0331,-4.343,.2856;1.6891,-3.359,-1.0403;.9493,-.5599,2.7627; 0.2468837 0.1989755 0.1377100 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= 715 714 715 715 715 MxSgAt= 49 MxSgA2= 49. 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= 694 RedAO= T EigKep= 1.22D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 712 708 710 710 712 MxSgAt= 49 MxSgA2= 49. 1 -2.17694301e+00 -4.71006354e-02 8.31906398e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002141674 -0.009978043 0.012113921 -0.001081490 -0.011752281 -0.009087431 -0.009849963 0.007899169 0.014916129 -0.002121268 0.004127547 0.002783478 0.002026830 0.010010131 -0.012050810 -0.000250794 0.000680124 0.000588730 -0.001684328 0.006882093 -0.000105772 -0.000069992 0.000523020 0.000307554 0.005758106 0.000727040 -0.000819813 -0.002359877 0.001811966 -0.005419717 -0.002192570 0.003909122 0.003483942 0.003175404 0.001987589 0.005109090 -0.005698628 -0.000182366 0.001006532 0.001752392 0.004281784 -0.004461774 -0.001699754 0.003047547 0.004416653 0.002530057 -0.000171929 -0.004669857 0.001592558 -0.002678494 0.001452293 -0.001513168 0.000101821 0.005043438 0.001929883 -0.002430789 -0.003264006 0.004513517 -0.009333420 -0.004230582 0.005877593 -0.002435269 0.005189260 -0.000704895 0.001153890 -0.005901567 -0.001458286 0.006268401 -0.000286562 0.003919591 -0.009530884 -0.004135119 0.000188679 -0.000713160 0.001755757 -0.000081255 -0.001093138 -0.001099559 -0.000026857 0.001924459 -0.000467392 0.000806833 -0.001077543 -0.000650123 -0.001352436 -0.000415293 0.000653567 0.000674427 0.001869534 0.000051324 -0.001034796 -0.000529464 -0.000331211 0.000973838 -0.000816610 0.001120060 0.000742956 0.001512412 -0.000864637 -0.000744830 0.001423933 -0.000538419 0.001014827 -0.001088195 -0.000889617 -0.001107870 -0.002256664 0.000261493 0.000237086 0.001715918 -0.000137088 0.001164216 -0.001757592 0.001525652 0.000154610 -0.001252353 -0.001704532 -0.000622464 -0.001437010 -0.000400414 0.000690364 -0.001031102 0.000574542 -0.000720916 0.001419134 0.000636272 -0.000288445 0.000174518 -0.000005685 0.000153020 0.000399396 -0.000233527 -0.000794334 -0.000441285 0.000448434 -0.000177160 -0.001051382 -0.000545934 0.000170440 -0.000549337 -0.001246704 -0.000937927 0.000415259 0.000653769 0.000668748 -0.000262204 -0.000544041 0.014916129 0.003675802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1782.55321098777 -1782.55321193191 -0.000000944141 -1782.55321192820 0.000000003710 -1782.55321194536 -0.000000017158 -1782.55321194700 -0.000000001637 -1782.55321194724 -0.000000000238 -1782.55321194664 0.000000000593 -1782.55321194710 -0.000000000457 -1782.55321194687 0.000000000232 -1782.55321194694 -0.000000000076 -1782.55321195 10 1.776683320057e+03 -9.279224830661e+03 3.174126639784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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) PT219498.200S Fri Sep 6 04:03:43 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.163618 -0.058413 -0.369589 0.376029 0.140437 0.650228 -0.127381 0.490718 -0.658381 -0.634985 -0.668912 -0.441082 -0.472064 -0.524571 -0.501633 -0.357326 0.905746 -0.261797 -0.711115 -1.176980 -0.900255 1.126130 0.725951 -0.975394 0.152289 0.155544 0.152912 0.154378 0.150359 0.153709 0.150979 0.155421 0.158866 0.170948 0.162358 0.173439 0.171887 0.175444 0.165867 0.170190 0.169050 0.175687 0.151836 0.158592 0.158956 0.155177 0.254481 0.247685 0.214964 -0.00000 -101.57338 -88.86219 -19.10702 -14.41395 -14.37298 -10.30190 -10.26485 -10.24217 -10.23229 -10.22685 -10.20933 -10.18489 -10.18449 -10.18058 -10.17336 -10.17333 -10.17035 -10.16966 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1.26384 1.27261 1.27782 1.29522 1.30442 1.31352 1.32661 1.34157 1.35926 1.36777 1.37853 1.38850 1.40608 1.42031 1.42854 1.45141 1.46043 1.46288 1.46650 1.47874 1.48142 1.48272 1.48369 1.49791 1.51044 1.51214 1.51375 1.52770 1.52844 1.53132 1.53342 1.54797 1.55378 1.55783 1.56564 1.57059 1.57696 1.58178 1.58544 1.59364 1.59849 1.60491 1.60961 1.61575 1.62965 1.63866 1.64421 1.64694 1.65417 1.66184 1.66855 1.67208 1.68219 1.68533 1.68664 1.69430 1.70013 1.70389 1.71237 1.71902 1.72342 1.72836 1.73427 1.73801 1.75461 1.75691 1.76613 1.77207 1.77285 1.78517 1.79338 1.79431 1.79785 1.80168 1.81456 1.81613 1.82290 1.83359 1.83745 1.85267 1.85974 1.86436 1.87230 1.87505 1.88588 1.90234 1.91817 1.92016 1.93430 1.94239 1.95138 1.95481 1.96388 1.97067 1.98398 1.98639 2.00309 2.00783 2.01456 2.02744 2.03214 2.03781 2.04629 2.05001 2.06313 2.06712 2.07119 2.08726 2.09184 2.10517 2.11055 2.12141 2.13383 2.13869 2.14957 2.15953 2.17345 2.17577 2.20046 2.20818 2.21823 2.22401 2.23153 2.23832 2.24832 2.25953 2.26564 2.27223 2.30131 2.31399 2.33250 2.33789 2.34767 2.35213 2.37649 2.39229 2.40029 2.43029 2.43859 2.44328 2.45251 2.45667 2.46175 2.47267 2.48480 2.49436 2.50805 2.50923 2.51760 2.52774 2.53486 2.54395 2.54796 2.55074 2.55507 2.56077 2.56275 2.56825 2.57073 2.57823 2.58413 2.59736 2.60287 2.61062 2.61710 2.62621 2.63062 2.63582 2.64880 2.66284 2.66975 2.67992 2.68564 2.69340 2.69551 2.71055 2.72553 2.73494 2.74208 2.75803 2.76396 2.77005 2.77968 2.79030 2.79253 2.80002 2.80933 2.81486 2.81703 2.83436 2.83658 2.83902 2.85540 2.87219 2.87783 2.88622 2.89495 2.90503 2.91210 2.92433 2.93841 2.94432 2.95471 2.96376 2.97995 2.98623 2.99213 3.00785 3.01286 3.03632 3.05230 3.06530 3.07890 3.10225 3.11611 3.12502 3.13318 3.16504 3.18851 3.19222 3.20985 3.21696 3.22035 3.23625 3.25395 3.26946 3.29001 3.30581 3.31966 3.34417 3.36555 3.42137 3.43371 3.48176 3.48870 3.54896 3.56684 3.57613 3.64235 3.66137 3.72405 3.74897 3.78335 3.78640 3.79089 3.79359 3.80102 3.81203 3.81779 3.82611 3.83380 3.83804 3.84223 3.85731 3.86637 3.87472 3.87975 3.91192 3.92785 4.02321 4.03373 4.05259 4.17565 4.18079 4.19894 4.26149 4.28186 4.29181 4.30795 4.31113 4.35081 4.45730 4.61453 4.85995 4.89009 5.12505 5.27026 5.51507 5.81844 7.99090 9.83778 17.40759 17.48435 17.54974 23.61058 23.66103 23.77590 23.83037 23.87281 23.88384 23.97797 23.98289 23.98734 23.99310 24.00319 24.00574 24.01858 24.02301 24.04048 24.06450 24.08162 24.11614 24.19468 26.00386 26.26132 26.83935 35.51607 35.60356 50.04558 189.17381 215.84136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.009462 -0.055887 -0.371398 0.412614 0.095981 0.576663 -0.082964 0.595512 -0.621537 -0.662367 -0.686642 -0.461221 -0.480329 -0.533766 -0.437807 -0.432182 0.870518 -0.274822 -0.657754 -1.403084 -0.871608 1.344725 0.848317 -0.977939 0.154558 0.154643 0.153897 0.155255 0.145816 0.153713 0.147021 0.155151 0.159931 0.169350 0.163680 0.175885 0.170435 0.177662 0.166343 0.170796 0.165650 0.177210 0.159972 0.159103 0.156862 0.158489 0.255463 0.250066 0.219488 -0.00000 -1.87181808e+00 -2.79484828e-01 1.24967867e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7577 -0.7104 3.1764 5.7645 -168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137 -7.7281 12.1550 -4.4269 -7.0252 5.5553 4.4137 -42.2393 18.8345 4.2945 5.0341 8.2679 19.8644 -8.5043 -17.4537 15.5045 32.0527 -5874.1652 -4208.1260 -1420.1028 -35.4246 -13.4348 -94.4617 11.6281 -16.1618 12.5112 -1801.8922 -1233.4816 -1027.1584 44.5262 -22.0033 -16.6349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1782.5532119 1.802E-9 3.069E-5 -2.530357,7.8478226,-5.3174656,-5.8932409,5.9138491,-0.157072 C01 [X(C19H25Cl1N2O1S1)] 1.3385763 0.84002 -1.6266811 0.000041884 0.000016032 -0.000058190 0.000095880 0.000098394 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0.000003736 0.000030431 0.000004498 -0.000005800 0.000004317 0.000015307 -0.000016906 -0.000002316 0.000002096 0.000011451 0.000000204 0.000003017 0.000000956 -0.000004646 -0.000004174 -0.000006339 -0.000018347 0.000049375 -0.000002155 -0.000044710 -0.000016987 -0.000000507 -0.000010555 0.000007055 -0.000009326 -0.000003147 0.000013393 -0.000031674 0.000040512 0.000000305 -0.000009305 -0.000005090 0.000004770 0.000001363 -0.000008469 0.000037756 -0.000018187 -0.000011470 -0.000001412 -0.000002873 0.000003338 -0.000000638 -0.000010238 0.000002628 0.000025401 0.000005312 0.000014479 -0.000000040 -0.000016573 0.000003278 0.000016045 -0.000003328 0.000013570 -0.000030151 -0.000011391 -0.000005747 0.000038611 0.000009438 0.000034371 0.000008285 -0.000003706 -0.000004980 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4679,-2.4816,2.1858;-.1648,-3.4537,-.7302;-2.4404,.2779,2.0328;-1.9981,.6537,-.2029;-1.5682,.226,-1.3961;2.965,2.4727,-.5276;-2.4321,2.1184,-.1426;2.6003,1.0033,-.2708;4.4543,2.579,-.9228;2.0911,3.008,-1.6839;2.7327,3.3577,.7083;-1.5042,2.8565,.8347;-3.9067,2.1923,.2806;-2.2892,2.7516,-1.53;2.0229,.56,.9227;2.8256,.0408,-1.2721;1.8913,-1.7242,.1028;1.6742,-.7799,1.1066;2.4789,-1.2919,-1.0931;-2.0209,-.1382,.9476;1.4062,-3.1319,.2636;-1.0057,-1.9088,-.4401;-1.4924,-1.4861,.7633;-1.1015,-.983,-1.5168;5.0967,2.1955,-.1244;4.6749,2.0204,-1.8353;4.7193,3.6258,-1.1001;2.2509,2.439,-2.6034;1.0299,2.9486,-1.4273;2.3356,4.0553,-1.8872;1.6833,3.3656,1.0137;3.3356,3.0279,1.5593;3.0177,4.3874,.4754;-1.7588,3.9187,.8224;-.4639,2.75,.5197;-1.6029,2.4916,1.8549;-4.2215,3.2381,.2535;-4.0698,1.8112,1.2859;-4.5313,1.6303,-.4186;-2.925,2.2639,-2.2698;-1.259,2.7345,-1.8857;-2.604,3.7938,-1.4407;1.8232,1.2542,1.7279;3.2703,.3386,-2.2144;1.2159,-1.0851,2.0412;2.6466,-2.0039,-1.8947;2.0995,-3.8639,-.1534;1.2063,-3.3797,1.3042;-.7529,-1.2574,-2.504; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Pyridaben CONF32 water EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4679,-2.4816,2.1858;-.1648,-3.4537,-.7302;-2.4404,.2779,2.0328;-1.9981,.6537,-.2029;-1.5682,.226,-1.3961;2.965,2.4727,-.5276;-2.4321,2.1184,-.1426;2.6003,1.0033,-.2708;4.4543,2.579,-.9228;2.0911,3.008,-1.6839;2.7327,3.3577,.7083;-1.5042,2.8565,.8347;-3.9067,2.1923,.2806;-2.2892,2.7516,-1.53;2.0229,.56,.9227;2.8256,.0408,-1.2721;1.8913,-1.7242,.1028;1.6742,-.7799,1.1066;2.4789,-1.2919,-1.0931;-2.0209,-.1382,.9476;1.4062,-3.1319,.2636;-1.0057,-1.9088,-.4401;-1.4924,-1.4861,.7633;-1.1015,-.983,-1.5168;5.0967,2.1955,-.1244;4.6749,2.0204,-1.8353;4.7193,3.6258,-1.1001;2.2509,2.439,-2.6034;1.0299,2.9486,-1.4273;2.3356,4.0553,-1.8872;1.6833,3.3656,1.0137;3.3356,3.0279,1.5593;3.0177,4.3874,.4754;-1.7588,3.9187,.8224;-.4639,2.75,.5197;-1.6029,2.4916,1.8549;-4.2215,3.2381,.2535;-4.0698,1.8112,1.2859;-4.5313,1.6303,-.4186;-2.925,2.2639,-2.2698;-1.259,2.7345,-1.8857;-2.604,3.7938,-1.4407;1.8232,1.2542,1.7279;3.2703,.3386,-2.2144;1.2159,-1.0851,2.0412;2.6466,-2.0039,-1.8947;2.0995,-3.8639,-.1534;1.2063,-3.3797,1.3042;-.7529,-1.2574,-2.504; Optimization Pyridaben CONF32 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7364 1.8865 1.7827 1.2356 1.3384 1.5288 1.3969 1.3016 1.5356 1.5445 1.5451 1.5379 1.5364 1.5359 1.5317 1.398 1.407 1.0942 1.0924 1.0943 1.093 1.0934 1.0946 1.093 1.0938 1.0935 1.0924 1.0922 1.088 1.0925 1.0874 1.0931 1.0906 1.09 1.0923 1.3967 1.0818 1.3886 1.0837 1.3952 1.4008 1.4976 1.0847 1.0852 1.4595 1.091 1.0883 1.3651 1.4233 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 99.1683 115.6258 123.9393 120.398 119.6503 109.7331 108.8058 112.3599 109.2749 108.16 108.459 108.2945 109.2335 109.5011 112.4242 108.7387 108.616 122.9768 119.8379 117.1767 110.8133 111.9164 109.9304 108.1648 108.1394 107.7468 111.4983 110.7639 110.1271 108.1292 108.0126 108.1978 111.9486 111.6169 109.3523 108.3068 107.6379 107.8146 108.6151 110.1801 112.3729 108.2752 108.3845 108.9137 108.4111 112.4521 110.3466 108.3704 108.1552 108.9936 112.0385 112.1608 107.0633 108.8213 108.3132 108.2972 121.316 120.5435 118.1366 121.6549 119.772 118.5696 118.0721 120.568 121.1749 121.0459 119.2681 119.6814 120.7302 119.7266 119.5325 122.5464 123.0165 114.4319 111.9327 102.3223 108.1754 112.5678 112.0981 109.2322 125.4456 118.1897 116.1957 115.5339 122.6591 121.7624 123.9318 115.8277 120.2235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 49 -39.7788 -160.5382 84.2106 -67.1221 107.9597 175.7289 -2.0643 -117.159 120.0983 1.2673 60.7184 -62.0243 179.1447 -178.9998 1.7996 3.3071 -175.8935 -0.3328 -178.8283 125.1635 -55.9339 -115.3232 63.5794 4.793 -176.3043 -60.1448 60.6813 -179.6245 -179.3704 -58.5443 61.1498 62.7434 -176.4305 -56.7364 -59.9678 60.496 -179.8563 59.8306 -179.7056 -60.0579 177.5291 -62.0071 57.6406 -61.4462 60.1522 179.3592 177.2783 -61.1234 58.0837 58.8709 -179.5308 -60.3237 175.5962 57.1503 -64.5004 -63.6221 177.9319 56.2813 56.6865 -61.7595 176.5899 -176.1976 64.0034 -57.9232 63.5621 -56.2369 -178.1636 -56.8173 -176.6163 61.4571 61.6402 -61.0902 -179.7501 179.7901 57.0597 -61.6003 -57.5724 179.6972 61.0373 178.3696 -0.9016 -0.5604 -179.8315 -178.3359 0.9711 0.6293 179.9363 0.0239 -179.1936 179.3121 0.0945 -0.1596 178.6423 -179.4747 -0.6728 0.458 179.6724 -174.6567 4.5577 -0.3904 -179.1946 174.6932 -4.111 102.6469 -142.7402 -19.1165 -72.3146 42.2983 165.922 -0.7645 -178.3982 178.4319 0.7982 -5.154 172.3097 179.6768 -2.8595 -172.7972 5.6356 2.7385 -178.8287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00192 0.00252 0.00267 0.00365 0.00391 0.00544 0.00697 0.00711 0.00909 0.01138 0.01534 0.01591 0.01723 0.01827 0.02056 0.02125 0.02224 0.02303 0.02368 0.02407 0.02522 0.02762 0.02929 0.03081 0.04016 0.04207 0.04381 0.04405 0.04487 0.04511 0.04530 0.04543 0.04554 0.04563 0.04627 0.04692 0.04714 0.04763 0.04777 0.04843 0.05199 0.05333 0.05837 0.05997 0.06106 0.07476 0.08568 0.09279 0.11556 0.11727 0.11818 0.11838 0.12031 0.12067 0.12151 0.12315 0.12546 0.12615 0.12723 0.12788 0.12853 0.13283 0.13621 0.14128 0.14354 0.14581 0.14603 0.14665 0.14748 0.15335 0.15426 0.15501 0.15641 0.15790 0.16764 0.17645 0.17871 0.18084 0.18613 0.19042 0.19108 0.19371 0.19671 0.20336 0.21046 0.21064 0.22877 0.24345 0.25227 0.25382 0.26433 0.26875 0.27226 0.27319 0.27789 0.27928 0.28102 0.30636 0.31347 0.32276 0.32741 0.32958 0.33029 0.33155 0.33196 0.33223 0.33356 0.33429 0.33468 0.33675 0.33708 0.33873 0.33976 0.33997 0.34055 0.34109 0.34190 0.34209 0.34648 0.34731 0.34825 0.35103 0.35388 0.35711 0.36054 0.36133 0.36776 0.37236 0.38234 0.41107 0.42227 0.42492 0.46005 0.46198 0.49886 0.51086 0.53578 0.57271 0.70887 1.38745 Angle between quadratic step and forces= 75.71 degrees. 1 2 3 0.02444096 0.00019821 0.00000001 0.00009385 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 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0.00506 0.00445 3.28135 3.56406 3.36784 2.33499 2.52952 2.88880 2.63974 2.45942 2.90197 2.91873 2.91991 2.90619 2.90352 2.90224 2.89463 2.64173 2.65896 2.06767 2.06446 2.06801 2.06540 2.06622 2.06844 2.06533 2.06707 2.06640 2.06429 2.06368 2.05612 2.06457 2.05497 2.06570 2.06088 2.05983 2.06418 2.63952 2.04431 2.62412 2.04797 2.63645 2.64725 2.83060 2.04973 2.05074 2.75787 2.06174 2.05656 2.57975 2.68967 2.04535 1.73228 2.01790 2.16312 2.10143 2.08821 1.91399 1.90018 1.96133 1.90711 1.88758 1.89300 1.88901 1.90728 1.91099 1.96236 1.89778 1.89603 2.14657 2.09147 2.04503 1.93401 1.95298 1.91885 1.88780 1.88742 1.88073 1.94608 1.93378 1.92167 1.88731 1.88497 1.88826 1.95431 1.94794 1.90834 1.89025 1.87884 1.88150 1.89600 1.92251 1.96103 1.88986 1.89187 1.90106 1.89202 1.96248 1.92599 1.89148 1.88776 1.90236 1.95540 1.95743 1.86863 1.89920 1.89043 1.89041 2.11734 2.10392 2.06186 2.12338 2.09028 2.06947 2.06062 2.10433 2.11518 2.11279 2.08155 2.08877 2.10714 2.08966 2.08621 2.13893 2.14702 1.99712 1.95535 1.78475 1.88907 1.96423 1.95574 1.90597 2.18987 2.06233 2.02798 2.01675 2.14048 2.12513 2.16285 2.02159 2.09843 -0.68676 -2.79407 1.47825 -1.16170 1.89311 3.05881 -0.04174 -2.04375 2.09713 0.02238 1.05836 -1.08395 3.12448 -3.12090 0.03634 0.06361 -3.06234 -0.00540 -3.12016 2.17784 -0.97978 -2.01958 1.10598 0.07785 -3.07978 -1.04919 1.05932 -3.13465 -3.13071 -1.02220 1.06703 1.09509 -3.07958 -0.99036 -1.04436 1.05871 -3.13632 1.04568 -3.13444 -1.04628 3.09967 -1.08045 1.00771 -1.07059 1.05182 3.13188 3.09739 -1.06338 1.01668 1.03099 -3.12978 -1.04973 3.05889 0.99161 -1.13128 -1.11587 3.10002 0.97714 0.98439 -1.08290 3.07740 -3.07669 1.11572 -1.01231 1.10861 -0.98216 -3.11020 -0.99266 -3.08344 1.07172 1.07764 -1.06415 -3.13541 3.13830 0.99651 -1.07475 -1.00406 3.13733 1.06607 3.11601 -0.01271 -0.00995 -3.13868 -3.11615 0.01471 0.01033 3.14119 0.00151 -3.12741 3.13053 0.00161 -0.00220 3.11898 -3.13319 -0.01200 0.00684 3.13571 -3.05187 0.07700 -0.00649 -3.12771 3.05168 -0.06954 1.80240 -2.48096 -0.32489 -1.25369 0.74613 2.90221 -0.01179 -3.11098 3.11408 0.01488 -0.09525 3.00092 3.13161 -0.05541 -3.00999 0.10365 0.05285 -3.11670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000069 0.085540 0.024489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.051778e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2545.9168289405 49 49 49 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 -0.0673028877 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.338608 0.000000 2.929783 5.170753 0.000000 3.977102 4.528779 2.309803 0.000000 4.491232 3.994158 3.538394 1.338396 0.000000 7.180384 6.705044 6.371100 5.295912 5.133362 0.000000 5.245103 6.044338 2.849552 1.528820 2.428681 5.422345 0.000000 5.893228 5.265094 5.589439 4.612261 4.387164 1.535568 5.156071 0.000000 8.387190 7.600357 7.846451 6.771897 6.483117 1.544479 6.945673 2.518911 0.000000 7.601059 6.910195 6.465383 4.945440 4.605674 1.545075 4.860609 2.504971 2.519551 0.000000 7.343373 7.540518 6.164418 5.524727 5.721324 1.537854 5.379058 2.553367 2.496190 2.501384 0.000000 5.506486 6.637791 2.993494 2.484475 3.449531 4.687932 1.536443 4.637191 6.218431 4.392269 4.268269 0.000000 5.605539 6.848348 2.980766 2.498669 3.485038 6.924703 1.535910 6.637692 8.455947 6.363758 6.754403 2.553439 0.000000 6.470564 6.607450 4.340010 2.499405 2.629878 5.356244 1.531748 5.343231 6.772990 4.390482 5.531458 2.493793 2.491446 0.000000 4.799175 4.860757 4.607893 4.176665 4.287679 2.578655 4.838409 1.398036 3.659766 3.576558 2.894344 4.209737 6.183551 5.423418 0.000000 6.062510 4.631142 6.221671 4.978718 4.399514 2.547049 5.765030 1.406976 3.035915 3.084343 3.864272 5.577951 7.236259 5.794553 2.393928 0.000000 4.024541 2.812850 5.147509 4.569027 4.244820 4.377701 5.789456 2.842847 5.112576 5.062209 5.186621 5.748720 6.999077 6.338467 2.430464 2.424590 0.000000 3.732688 3.728851 4.348124 4.154033 4.217616 3.862154 5.178984 2.436176 4.809329 4.723215 4.289418 4.837248 6.376651 5.927210 1.396672 2.767228 1.395191 0.000000 5.267244 3.434227 6.036085 4.962011 4.333012 3.837671 6.054005 2.441025 4.349104 4.357527 4.992826 6.065451 7.402803 6.267026 2.774988 1.388641 1.400821 2.397557 0.000000 2.707455 4.153616 1.235571 1.396934 2.414629 5.818279 2.539688 4.913634 7.267034 5.807906 5.905542 3.041016 3.071160 3.815980 4.103717 5.333689 4.305203 3.753758 5.073825 0.000000 3.518305 1.886500 5.436250 5.112539 4.783019 5.870877 6.516372 4.337228 6.581242 6.477636 6.638743 6.682584 7.521530 7.175567 3.800627 3.799899 1.497577 2.512861 2.525259 4.601654 0.000000 2.727139 1.782671 3.599307 2.758209 2.405790 5.913687 4.282708 4.638200 7.084147 5.942378 6.559811 4.957953 5.074801 4.955274 4.138204 4.378662 2.953252 3.293729 3.598560 2.468087 2.794367 0.000000 1.736447 2.804311 2.371085 2.401710 2.756789 6.099759 3.833578 4.900754 7.398056 6.247150 6.427865 4.343190 4.426291 4.883890 4.070555 5.011966 3.455802 3.262506 4.388059 1.459520 3.370490 1.365141 0.000000 4.011195 2.756934 3.997723 2.282306 1.301561 5.427333 3.643809 4.381921 6.626224 5.113475 6.204314 4.520235 4.602339 3.918894 4.253648 4.065760 3.482743 3.824628 3.618588 2.762662 3.751829 1.423258 2.367416 0.000000 8.384835 7.743528 8.070797 7.260824 7.065163 2.187128 7.529144 2.770262 1.094158 3.482235 2.762764 6.702838 9.012443 7.539005 3.635849 3.334251 5.068539 4.699126 4.466836 7.566731 6.492398 7.360994 7.599891 7.103406 0.000000 8.612322 7.389827 8.284093 7.004447 6.510716 2.199630 7.306424 2.790354 1.092436 2.770258 3.468569 6.782991 8.840250 7.009060 4.095481 2.766946 5.052473 5.049901 4.042880 7.565629 6.452658 7.046662 7.555446 6.518327 1.770838 0.000000 9.294057 8.608726 8.502078 7.400197 7.153983 2.176056 7.370994 3.472094 1.094319 2.762330 2.699863 6.562590 8.852654 7.075958 4.556533 4.058062 6.169912 5.792500 5.404004 7.987003 7.648757 7.990259 8.257735 7.436158 1.772079 1.766278 0.000000 7.808859 6.638375 6.940652 5.196531 4.576099 2.195365 5.299848 2.761184 2.774660 1.092982 3.470374 5.108334 6.803966 4.675756 4.001994 2.802515 4.978494 4.945507 4.031444 6.123743 6.322042 5.847149 6.383853 4.912143 3.781920 2.576967 3.124322 0.000000 6.984312 6.550002 5.581004 3.991809 3.763448 2.186464 3.784777 2.754671 3.481063 1.093402 2.761844 3.397984 5.278093 3.326519 3.494896 3.421170 4.991903 4.553879 4.493703 4.947333 6.322481 5.358458 5.552262 4.473038 4.336330 3.783436 3.765356 1.770270 0.000000 8.589925 7.998456 7.241884 5.760971 5.490385 2.179279 5.433732 3.463751 2.756534 1.094578 2.716781 4.856893 6.865555 4.818312 4.495625 4.090831 6.128687 5.725351 5.407749 6.678389 7.559494 6.987807 7.237829 6.110232 3.766968 3.100948 2.546816 1.769915 1.772331 0.000000 6.744879 7.277298 5.251400 4.731541 5.122130 2.194544 4.452917 2.841086 3.470929 2.751640 1.092954 3.232830 5.758614 4.756930 2.827611 4.193357 5.174928 4.146588 5.173387 5.099244 6.546572 6.096243 5.804085 5.750528 3.783640 4.344719 3.708603 3.776791 2.561121 3.052259 0.000000 7.336257 7.713931 6.414771 6.098467 6.374336 2.191090 6.081928 2.826463 2.759240 3.473857 1.093835 4.896779 7.401647 6.423338 2.866908 4.147180 5.175916 4.179077 5.140933 6.252287 6.583674 6.871401 6.657350 6.725859 2.574655 3.785752 3.056862 4.341763 3.773915 3.732775 1.772585 0.000000 8.380270 8.547743 7.007451 6.289630 6.469177 2.162223 5.935507 3.490465 2.699835 2.724784 1.093488 4.787531 7.266616 5.904355 3.979823 4.688659 6.225743 5.376300 5.916481 6.789109 7.692989 7.527870 7.410984 7.055325 3.080009 3.699797 2.440888 3.723338 3.105156 2.481421 1.764799 1.767499 0.000000 6.550315 7.700848 3.896787 3.430550 4.312039 5.121327 2.150696 5.356962 6.591133 4.683247 4.527802 1.092392 2.808460 2.679088 5.058884 6.359407 6.758986 5.826046 6.984071 4.067281 7.748578 6.010071 5.411704 5.470843 7.131873 7.215246 6.763761 5.477542 3.711999 4.911681 3.491468 5.223977 4.811995 0.000000 5.581523 6.335364 3.508207 2.696392 3.355581 3.595938 2.170545 3.614585 5.128153 3.383779 3.259246 1.092172 3.495875 2.744666 3.338049 4.622852 5.073398 4.168431 5.253321 3.308973 6.177334 4.787412 4.366012 4.299838 5.625106 5.699576 5.500574 4.149702 2.461965 3.915808 2.287630 3.948955 3.847653 1.770428 0.000000 4.986029 6.640594 2.373581 2.787296 3.962712 5.151906 2.194769 4.939727 6.664235 5.141498 4.567425 1.088012 2.806380 3.463613 4.212647 5.949468 5.749156 4.690609 6.298120 2.813210 6.573515 4.998784 4.126342 4.867518 6.992065 7.297277 7.070265 5.893272 4.232366 5.653274 3.502856 4.976310 5.181356 1.768277 1.773969 0.000000 6.635556 7.886960 3.886007 3.439556 4.339731 7.269212 2.147694 7.197684 8.779912 6.607174 6.970031 2.804837 1.092529 2.674172 6.827328 7.887453 7.874878 7.185455 8.199322 4.089463 8.499864 6.108419 5.479590 5.539443 9.383917 9.219087 9.051021 7.119839 5.521358 6.945886 5.954855 7.671993 7.333226 2.617572 3.798531 3.158968 0.000000 5.099755 6.858030 2.358786 2.801445 3.995433 7.294835 2.194807 6.896877 8.838977 6.943210 6.999906 2.806865 1.087406 3.461817 6.230432 7.564686 7.030918 6.303886 7.627179 2.848245 7.447538 5.119188 4.217628 4.947038 9.282276 9.287390 9.286267 7.447946 5.887410 7.492209 5.965569 7.509698 7.584617 3.161791 3.804102 2.621571 1.767739 0.000000 5.751086 6.708990 3.494327 2.723463 3.421603 7.544292 2.172886 7.160717 9.049610 6.881507 7.551139 3.498253 1.093114 2.742197 6.775141 7.574956 7.264644 6.829602 7.624777 3.360997 7.641857 4.995551 4.510408 4.449586 9.649067 9.322777 9.487974 7.171206 5.803653 7.429135 6.609406 8.231321 8.086358 3.803139 4.321857 3.806174 1.769960 1.775128 0.000000 6.670473 6.532959 4.763548 2.779152 2.599427 6.145749 2.188422 6.009500 7.507790 5.104641 6.486494 3.465190 2.733772 1.090561 6.129986 6.245559 6.688118 6.466595 6.574937 4.115735 7.368275 4.943954 5.031333 3.799207 8.303860 7.616160 7.852289 5.189568 4.101139 5.570368 5.764655 7.378401 6.881948 3.695993 3.751606 4.337448 2.999526 3.762809 2.531583 0.000000 6.620319 6.389565 4.773365 2.776284 2.574474 4.444688 2.189489 4.527678 5.795980 3.367291 4.801141 2.734074 3.463624 1.089981 4.835993 4.931268 5.810296 5.468895 5.550898 4.106182 6.792497 4.869767 4.988527 3.739070 6.617236 5.976970 6.095293 3.594753 2.344148 3.829596 4.178748 5.750203 5.157274 2.997636 2.533416 3.764214 3.688579 4.337250 3.752277 1.773236 0.000000 7.336345 7.679826 4.945005 3.429131 3.715298 5.795872 2.126337 6.019979 7.180712 4.766541 5.769567 2.695402 2.687867 1.092316 6.119702 6.602555 7.282733 6.760878 7.198612 4.637275 8.182344 6.006240 5.828391 5.008015 7.974140 7.502153 7.333146 5.172723 3.730828 4.966573 4.958595 6.698146 5.968849 2.418999 3.084221 3.682220 2.407348 3.676059 3.072467 1.769485 1.768837 0.000000 4.999726 5.670851 4.384557 4.323362 4.724210 2.806396 4.727879 2.159163 3.962803 3.845514 2.508258 3.799536 5.983807 5.456037 1.081803 3.387809 3.393681 2.132139 3.856252 4.162337 4.642913 4.765315 4.408360 4.907862 3.877197 4.627765 4.691458 4.510736 3.668206 4.601897 2.233299 2.337038 3.579425 4.555207 2.987939 3.644864 6.530526 5.935729 6.717815 6.288588 4.974896 6.007405 0.000000 7.054520 5.327636 7.117191 5.648182 4.908526 2.737301 6.322752 2.160626 2.844233 2.966077 4.236394 6.199388 7.821131 6.099131 3.383296 1.083728 3.395062 3.850719 2.131236 6.182471 4.654007 5.146210 5.905909 4.620137 3.339462 2.223809 3.761302 2.366907 3.528682 3.846440 4.701359 4.634387 4.867474 6.879806 5.218637 6.703954 8.403845 8.264253 8.109190 6.487759 5.134555 6.858859 4.298238 0.000000 3.028831 3.898261 3.902109 4.288334 4.613583 4.723989 5.323480 3.409335 5.718204 5.603183 4.880177 4.938709 6.331024 6.305560 2.146760 3.851816 2.149855 1.084695 3.385453 3.545374 2.717595 3.430883 3.021426 4.247354 5.523797 6.052820 6.658431 5.921374 5.323179 6.565814 4.591675 4.652147 5.970491 5.947490 4.454763 4.557801 7.172973 6.074372 6.815787 6.851826 6.011287 7.107637 2.437140 4.935352 0.000000 5.814460 3.370692 6.819718 5.612330 4.794329 4.691440 6.771679 3.417915 5.021462 5.046923 5.960712 6.949890 8.079869 6.863644 3.860052 2.144877 2.153748 3.384014 1.085210 5.774510 2.732980 3.932455 4.946115 3.902956 5.174115 4.506974 6.051538 4.516420 5.230643 6.067189 6.182109 6.141931 6.826697 7.865554 6.172776 7.233738 8.902980 8.353473 8.179746 7.028255 6.140562 7.834976 4.941330 2.445065 4.287414 0.000000 4.484299 2.372265 6.522560 6.099318 5.632381 6.406348 7.504864 4.894310 6.902755 7.040244 7.300381 7.689322 8.540427 8.057331 4.553508 4.126208 2.164972 3.358496 2.764474 5.663084 1.091004 3.680599 4.404048 4.517179 6.760185 6.639840 7.990988 6.764037 7.012676 8.110243 7.334952 7.208194 8.326026 8.741118 7.125110 7.624524 9.516205 8.505173 8.615325 8.202063 7.603939 9.078501 5.459954 4.824901 3.649411 2.606000 0.000000 2.955543 2.454391 5.216033 5.367360 5.290650 6.379595 6.749852 4.861589 7.142499 7.107343 6.933846 6.815941 7.631321 7.605574 4.041479 4.578173 2.157155 2.648963 3.424282 4.587968 1.088280 3.177951 3.340869 4.362183 6.946856 7.144933 8.197554 7.086492 6.894963 8.169476 6.768433 6.756967 8.018504 7.892444 6.401432 6.532032 8.623238 7.401555 7.809522 7.854386 7.323773 8.573883 4.694011 5.519691 2.410030 3.768367 1.776750 0.000000 4.899426 2.883728 5.078090 3.240058 2.023093 5.625144 4.448826 4.619764 6.658310 5.191733 6.615736 5.351166 5.440621 4.402398 4.769720 4.001144 3.742358 4.376666 3.526543 3.843715 3.979305 2.178961 3.357695 1.082313 7.197400 6.375944 7.467424 4.764087 4.693455 6.176134 6.299358 7.182636 7.413416 6.234506 5.028461 5.811896 6.312235 5.897578 5.192703 4.143932 4.071151 5.483750 5.554637 4.337883 4.956264 3.533399 4.522741 4.779677 0.000000 C19H25ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2644,-.9089,-1.5411;2.3097,-2.5633,1.197;2.17,1.8088,-1.5601;1.1256,1.7518,.4993;.8301,1.1199,1.6415;-3.7618,-.1325,-.2811;.5144,3.1437,.3365;-2.4932,-.9976,-.2869;-5.0091,-1.0367,-.1705;-3.7112,.8178,.9361;-3.8969,.7164,-1.5563;-.4338,3.1158,-.8721;1.6409,4.175,.1737;-.2944,3.4967,1.5885;-1.5285,-.9269,-1.2964;-2.253,-1.895,.7698;-.1366,-2.5848,-.1913;-.3705,-1.7063,-1.2497;-1.1021,-2.6704,.82;1.8978,1.1949,-.5229;1.1604,-3.3265,-.0896;1.9952,-.8391,.8717;2.3378,-.1735,-.27;1.2396,-.1017,1.8261;-5.0637,-1.7289,-1.0161;-5.0066,-1.6239,.7507;-5.9156,-.4237,-.1728;-3.6588,.2623,1.876;-2.8384,1.4739,.8796;-4.6085,1.444,.9626;-3.0656,1.4167,-1.6708;-3.9459,.0918,-2.4529;-4.8189,1.3021,-1.5058;-.933,4.0846,-.9461;-1.197,2.3468,-.7345;.0915,2.9282,-1.8063;1.1933,5.1705,.1268;2.2208,4.017,-.7325;2.3124,4.1437,1.0357;.3287,3.5278,2.4829;-1.1164,2.8009,1.7566;-.7149,4.492,1.4283;-1.6567,-.2533,-2.1331;-2.9727,-1.9829,1.5752;.3623,-1.6153,-2.0442;-.9382,-3.3363,1.6611;1.0331,-4.343,.2856;1.6891,-3.359,-1.0403;.9493,-.5599,2.7627; 0.2468837 0.1989755 0.1377100 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= 694 RedAO= T EigKep= 1.22D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 712 708 710 710 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55321194714 -1782.55321195 1 1.776683320091e+03 -9.279224830543e+03 3.174126639631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 810000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.77D-14 1.00D-09 XBig12= 2.80D+02 6.40D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.77D-14 1.00D-09 XBig12= 4.76D+01 1.09D+00. 147 vectors produced by pass 2 Test12= 5.77D-14 1.00D-09 XBig12= 4.57D-01 4.88D-02. 147 vectors produced by pass 3 Test12= 5.77D-14 1.00D-09 XBig12= 1.97D-03 3.82D-03. 147 vectors produced by pass 4 Test12= 5.77D-14 1.00D-09 XBig12= 5.57D-06 1.76D-04. 123 vectors produced by pass 5 Test12= 5.77D-14 1.00D-09 XBig12= 8.94D-09 7.15D-06. 41 vectors produced by pass 6 Test12= 5.77D-14 1.00D-09 XBig12= 1.21D-11 2.31D-07. 3 vectors produced by pass 7 Test12= 5.77D-14 1.00D-09 XBig12= 1.91D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 902 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 405.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.729 -45.186 423.099 -33.101 -34.393 397.564 406.949 -51.439 435.598 -43.377 -41.469 440.287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74700.600S Fri Sep 6 06:44:27 2024 -101.57338 -88.86219 -19.10702 -14.41395 -14.37298 -10.30190 -10.26485 -10.24217 -10.23229 -10.22685 -10.20933 -10.18489 -10.18449 -10.18058 -10.17336 -10.17333 -10.17035 -10.16966 -10.15519 -10.15473 -10.15409 -10.14971 -10.14949 -10.14801 -9.48818 -7.94804 -7.25284 -7.24330 -7.24221 -5.91222 -5.90844 -5.90139 -1.08008 -1.03233 -0.90979 -0.87486 -0.86848 -0.83080 -0.81390 -0.80233 -0.77946 -0.74823 -0.73494 -0.69541 -0.69136 -0.68398 -0.67986 -0.67903 -0.66183 -0.63381 -0.60627 -0.59363 -0.58408 -0.56431 -0.54726 -0.51148 -0.49809 -0.49009 -0.47938 -0.47024 -0.46509 -0.45445 -0.44507 -0.44382 -0.44056 -0.43614 -0.42960 -0.42521 -0.42217 -0.42166 -0.41233 -0.39554 -0.39349 -0.39036 -0.38563 -0.38373 -0.38022 -0.37379 -0.36936 -0.36422 -0.35990 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.009462 -0.055887 -0.371398 0.412614 0.095981 0.576663 -0.082964 0.595512 -0.621537 -0.662367 -0.686642 -0.461221 -0.480329 -0.533766 -0.437807 -0.432182 0.870518 -0.274822 -0.657754 -1.403084 -0.871608 1.344725 0.848317 -0.977939 0.154558 0.154643 0.153897 0.155255 0.145816 0.153713 0.147021 0.155151 0.159931 0.169350 0.163680 0.175885 0.170435 0.177662 0.166343 0.170796 0.165650 0.177210 0.159972 0.159103 0.156862 0.158489 0.255463 0.250066 0.219488 -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 Cl S O N N C C C C C C C C C C C C C C C C C C C -0.009462 -0.055887 -0.371398 0.412614 0.095981 0.576663 -0.082964 0.595512 -0.158439 -0.207583 -0.224539 0.047694 0.034110 -0.020110 -0.277835 -0.273079 0.870518 -0.117960 -0.499265 -1.403084 -0.366079 1.344725 0.848317 -0.758451 0.00000 -1.87181814e+00 -2.79484968e-01 1.24967885e+00 3.96729000e+02 -4.51856487e+01 4.23099225e+02 -3.31012462e+01 -3.43929824e+01 3.97564348e+02 -10.3507 -5.2820 -0.0022 -0.0020 -0.0014 7.9160 18.6223 36.9177 45.0396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9401 36.7544 44.9652 49.7285 58.8781 71.1120 85.1192 88.7958 109.8663 151.0845 170.5727 184.8093 204.9023 217.4528 230.6693 235.2662 254.8347 268.4044 275.2471 287.0685 304.0154 309.9920 325.2279 341.4299 345.1459 347.2702 354.3903 374.0826 378.2160 387.7201 399.1280 418.8516 438.3379 444.4674 465.4420 477.2290 485.2513 528.7104 554.6179 561.6554 567.8994 630.0185 640.5884 646.2946 655.0559 659.0194 676.8595 765.4182 775.7602 792.9300 820.6507 844.9642 852.4980 855.2496 859.8454 897.7396 910.6722 933.8262 937.0661 940.9025 942.0928 946.9629 970.7128 979.2899 981.8841 994.7759 1035.0163 1047.6518 1047.9635 1053.7688 1056.3184 1110.5956 1126.7426 1136.7812 1156.5523 1167.7688 1200.5675 1216.1400 1219.9868 1223.0091 1225.9511 1237.4209 1247.0883 1262.1645 1274.8556 1285.0166 1285.3978 1328.1773 1354.2991 1396.0896 1398.1521 1399.6335 1403.2310 1404.9394 1421.0120 1424.9596 1438.3606 1464.6807 1473.1238 1474.8870 1475.4872 1477.2642 1478.7085 1479.4812 1481.8004 1490.8030 1491.3828 1495.4735 1504.3773 1505.0930 1511.5229 1542.2569 1594.3329 1603.3678 1626.3402 1646.7042 3018.0255 3019.4654 3026.7406 3041.1293 3044.5127 3051.5468 3079.3421 3080.7016 3083.7637 3087.6160 3093.6948 3095.2628 3097.0908 3102.3545 3109.3668 3116.8843 3132.8094 3141.1112 3144.7747 3150.2650 3162.5990 3170.8698 3182.6418 3204.1410 3207.1620 4.9379 4.3285 4.8524 3.3349 4.2702 4.2431 3.9633 4.5893 4.7189 3.5966 1.5147 3.9480 11.3224 2.6522 1.1616 1.4331 2.3683 2.6031 2.9805 1.1614 3.9385 4.0904 3.3057 1.5227 1.0971 2.8691 1.9743 2.4683 2.7085 3.7244 4.2219 2.8814 3.3874 3.5537 3.7321 2.9094 4.1270 3.1166 3.7103 4.7550 4.1972 3.7147 7.3385 5.6034 6.4171 7.6349 4.0772 3.8317 10.5840 5.7162 3.6595 3.4865 1.4491 1.6580 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4679,-2.4816,2.1858;-.1648,-3.4537,-.7302;-2.4404,.2779,2.0328;-1.9981,.6537,-.2029;-1.5682,.226,-1.3961;2.965,2.4727,-.5276;-2.4321,2.1184,-.1426;2.6003,1.0033,-.2708;4.4543,2.579,-.9228;2.0911,3.008,-1.6839;2.7327,3.3577,.7083;-1.5042,2.8565,.8347;-3.9067,2.1923,.2806;-2.2892,2.7516,-1.53;2.0229,.56,.9227;2.8256,.0408,-1.2721;1.8913,-1.7242,.1028;1.6742,-.7799,1.1066;2.4789,-1.2919,-1.0931;-2.0209,-.1382,.9476;1.4062,-3.1319,.2636;-1.0057,-1.9088,-.4401;-1.4924,-1.4861,.7633;-1.1015,-.983,-1.5168;5.0967,2.1955,-.1244;4.6749,2.0204,-1.8353;4.7193,3.6258,-1.1001;2.2509,2.439,-2.6034;1.0299,2.9486,-1.4273;2.3356,4.0553,-1.8872;1.6833,3.3656,1.0137;3.3356,3.0279,1.5593;3.0177,4.3874,.4754;-1.7588,3.9187,.8224;-.4639,2.75,.5197;-1.6029,2.4916,1.8549;-4.2215,3.2381,.2535;-4.0698,1.8112,1.2859;-4.5313,1.6303,-.4186;-2.925,2.2639,-2.2698;-1.259,2.7345,-1.8857;-2.604,3.7938,-1.4407;1.8232,1.2542,1.7279;3.2703,.3386,-2.2144;1.2159,-1.0851,2.0412;2.6466,-2.0039,-1.8947;2.0995,-3.8639,-.1534;1.2063,-3.3797,1.3042;-.7529,-1.2574,-2.504; 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 Pyridaben CONF32 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2545.9168289405 49 49 49 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 -0.0673028877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338608 0.000000 2.929783 5.170753 0.000000 3.977102 4.528779 2.309803 0.000000 4.491232 3.994158 3.538394 1.338396 0.000000 7.180384 6.705044 6.371100 5.295912 5.133362 0.000000 5.245103 6.044338 2.849552 1.528820 2.428681 5.422345 0.000000 5.893228 5.265094 5.589439 4.612261 4.387164 1.535568 5.156071 0.000000 8.387190 7.600357 7.846451 6.771897 6.483117 1.544479 6.945673 2.518911 0.000000 7.601059 6.910195 6.465383 4.945440 4.605674 1.545075 4.860609 2.504971 2.519551 0.000000 7.343373 7.540518 6.164418 5.524727 5.721324 1.537854 5.379058 2.553367 2.496190 2.501384 0.000000 5.506486 6.637791 2.993494 2.484475 3.449531 4.687932 1.536443 4.637191 6.218431 4.392269 4.268269 0.000000 5.605539 6.848348 2.980766 2.498669 3.485038 6.924703 1.535910 6.637692 8.455947 6.363758 6.754403 2.553439 0.000000 6.470564 6.607450 4.340010 2.499405 2.629878 5.356244 1.531748 5.343231 6.772990 4.390482 5.531458 2.493793 2.491446 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5.870877 6.516372 4.337228 6.581242 6.477636 6.638743 6.682584 7.521530 7.175567 3.800627 3.799899 1.497577 2.512861 2.525259 4.601654 0.000000 2.727139 1.782671 3.599307 2.758209 2.405790 5.913687 4.282708 4.638200 7.084147 5.942378 6.559811 4.957953 5.074801 4.955274 4.138204 4.378662 2.953252 3.293729 3.598560 2.468087 2.794367 0.000000 1.736447 2.804311 2.371085 2.401710 2.756789 6.099759 3.833578 4.900754 7.398056 6.247150 6.427865 4.343190 4.426291 4.883890 4.070555 5.011966 3.455802 3.262506 4.388059 1.459520 3.370490 1.365141 0.000000 4.011195 2.756934 3.997723 2.282306 1.301561 5.427333 3.643809 4.381921 6.626224 5.113475 6.204314 4.520235 4.602339 3.918894 4.253648 4.065760 3.482743 3.824628 3.618588 2.762662 3.751829 1.423258 2.367416 0.000000 8.384835 7.743528 8.070797 7.260824 7.065163 2.187128 7.529144 2.770262 1.094158 3.482235 2.762764 6.702838 9.012443 7.539005 3.635849 3.334251 5.068539 4.699126 4.466836 7.566731 6.492398 7.360994 7.599891 7.103406 0.000000 8.612322 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5.192703 4.143932 4.071151 5.483750 5.554637 4.337883 4.956264 3.533399 4.522741 4.779677 0.000000 C19H25ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2644,-.9089,-1.5411;2.3097,-2.5633,1.197;2.17,1.8088,-1.5601;1.1256,1.7518,.4993;.8301,1.1199,1.6415;-3.7618,-.1325,-.2811;.5144,3.1437,.3365;-2.4932,-.9976,-.2869;-5.0091,-1.0367,-.1705;-3.7112,.8178,.9361;-3.8969,.7164,-1.5563;-.4338,3.1158,-.8721;1.6409,4.175,.1737;-.2944,3.4967,1.5885;-1.5285,-.9269,-1.2964;-2.253,-1.895,.7698;-.1366,-2.5848,-.1913;-.3705,-1.7063,-1.2497;-1.1021,-2.6704,.82;1.8978,1.1949,-.5229;1.1604,-3.3265,-.0896;1.9952,-.8391,.8717;2.3378,-.1735,-.27;1.2396,-.1017,1.8261;-5.0637,-1.7289,-1.0161;-5.0066,-1.6239,.7507;-5.9156,-.4237,-.1728;-3.6588,.2623,1.876;-2.8384,1.4739,.8796;-4.6085,1.444,.9626;-3.0656,1.4167,-1.6708;-3.9459,.0918,-2.4529;-4.8189,1.3021,-1.5058;-.933,4.0846,-.9461;-1.197,2.3468,-.7345;.0915,2.9282,-1.8063;1.1933,5.1705,.1268;2.2208,4.017,-.7325;2.3124,4.1437,1.0357;.3287,3.5278,2.4829;-1.1164,2.8009,1.7566;-.7149,4.492,1.4283;-1.6567,-.2533,-2.1331;-2.9727,-1.9829,1.5752;.3623,-1.6153,-2.0442;-.9382,-3.3363,1.6611;1.0331,-4.343,.2856;1.6891,-3.359,-1.0403;.9493,-.5599,2.7627; 0.2468837 0.1989755 0.1377100 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= 694 RedAO= T EigKep= 1.22D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 712 708 710 710 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55321194699 -1782.55321194697 0.000000000022 -1782.55321195 2 1.776683320066e+03 -9.279224830611e+03 3.174126639725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.01654 0.02046 0.02250 0.02801 0.03372 0.03496 0.03974 0.04272 0.04752 0.05269 0.05427 0.05552 0.05741 0.05774 0.06236 0.06981 0.07550 0.07601 0.07833 0.07955 0.08117 0.08548 0.08761 0.09120 0.09304 0.09560 0.10049 0.10148 0.10756 0.10843 0.11066 0.11463 0.11775 0.12022 0.12339 0.12758 0.13028 0.13131 0.13496 0.13704 0.14028 0.14183 0.14424 0.14883 0.15002 0.15414 0.15709 0.15967 0.16417 0.16596 0.16616 0.16857 0.17080 0.17301 0.17399 0.17949 0.18095 0.18656 0.18860 0.19208 0.19284 0.19700 0.19797 0.19959 0.20188 0.20560 0.20862 0.21199 0.21382 0.21503 0.21922 0.21969 0.22214 0.22417 0.22878 0.23010 0.23206 0.23302 0.23633 0.23782 0.24024 0.24114 0.24482 0.25144 0.25342 0.25416 0.25603 0.25925 0.26013 0.26211 0.26300 0.26602 0.27078 0.27158 0.27519 0.27672 0.27831 0.27998 0.28257 0.28465 0.28627 0.28821 0.29305 0.30036 0.30080 0.30591 0.30638 0.31176 0.31425 0.31596 0.31910 0.32175 0.32504 0.32922 0.33243 0.33559 0.33767 0.34024 0.34412 0.35089 0.35458 0.35785 0.35917 0.36307 0.36898 0.36958 0.37375 0.37596 0.38167 0.38594 0.39212 0.39718 0.40136 0.40587 0.40821 0.41662 0.42080 0.42767 0.43619 0.43949 0.44883 0.45792 0.46893 0.47043 0.47738 0.48389 0.49163 0.49619 0.50231 0.50895 0.51432 0.52405 0.52836 0.53334 0.53649 0.54416 0.55168 0.55465 0.55867 0.56406 0.56793 0.57116 0.57509 0.57921 0.58059 0.58979 0.59180 0.59641 0.59986 0.60572 0.61133 0.61631 0.62432 0.63082 0.63458 0.63619 0.64692 0.65435 0.65539 0.65719 0.66453 0.66695 0.67400 0.67669 0.67886 0.68140 0.68522 0.68858 0.69545 0.69888 0.70380 0.70705 0.71321 0.71715 0.72335 0.72850 0.73105 0.73541 0.73817 0.74166 0.74370 0.74758 0.75195 0.76034 0.76491 0.76848 0.77006 0.77204 0.77769 0.78379 0.78734 0.79680 0.79750 0.80094 0.80639 0.81015 0.81650 0.82275 0.83547 0.84498 0.84798 0.85117 0.85713 0.86059 0.86286 0.87649 0.87816 0.88456 0.88914 0.89875 0.90235 0.90759 0.91320 0.92094 0.92510 0.93065 0.93727 0.94449 0.94894 0.95579 0.96297 0.97029 0.97833 0.98313 0.99094 0.99857 1.00457 1.01759 1.02215 1.02894 1.03722 1.04504 1.05417 1.06862 1.07349 1.08003 1.08450 1.08674 1.09408 1.10782 1.12078 1.12519 1.13886 1.14730 1.15184 1.16662 1.17150 1.17993 1.18971 1.19021 1.19873 1.20838 1.21488 1.22713 1.23420 1.24929 1.25184 1.26384 1.27261 1.27782 1.29522 1.30442 1.31352 1.32661 1.34157 1.35926 1.36777 1.37853 1.38850 1.40608 1.42031 1.42854 1.45141 1.46043 1.46288 1.46650 1.47874 1.48142 1.48272 1.48369 1.49791 1.51044 1.51214 1.51375 1.52770 1.52844 1.53132 1.53342 1.54797 1.55378 1.55783 1.56564 1.57059 1.57696 1.58178 1.58544 1.59364 1.59849 1.60491 1.60961 1.61575 1.62965 1.63866 1.64421 1.64694 1.65417 1.66184 1.66855 1.67208 1.68219 1.68533 1.68664 1.69430 1.70013 1.70389 1.71237 1.71902 1.72342 1.72836 1.73427 1.73801 1.75461 1.75691 1.76613 1.77207 1.77285 1.78517 1.79338 1.79431 1.79785 1.80168 1.81456 1.81613 1.82290 1.83359 1.83745 1.85267 1.85974 1.86436 1.87230 1.87505 1.88588 1.90234 1.91817 1.92016 1.93430 1.94239 1.95138 1.95481 1.96388 1.97067 1.98398 1.98639 2.00309 2.00783 2.01456 2.02744 2.03214 2.03781 2.04629 2.05001 2.06313 2.06712 2.07119 2.08726 2.09184 2.10517 2.11055 2.12141 2.13383 2.13869 2.14957 2.15953 2.17345 2.17577 2.20046 2.20818 2.21823 2.22401 2.23153 2.23832 2.24832 2.25953 2.26564 2.27223 2.30131 2.31399 2.33250 2.33789 2.34767 2.35213 2.37649 2.39229 2.40029 2.43029 2.43859 2.44328 2.45251 2.45667 2.46175 2.47267 2.48480 2.49436 2.50805 2.50923 2.51760 2.52774 2.53486 2.54395 2.54796 2.55074 2.55507 2.56077 2.56275 2.56825 2.57073 2.57823 2.58413 2.59736 2.60287 2.61062 2.61710 2.62621 2.63062 2.63582 2.64880 2.66284 2.66975 2.67992 2.68564 2.69340 2.69551 2.71055 2.72553 2.73494 2.74208 2.75803 2.76396 2.77005 2.77968 2.79030 2.79253 2.80002 2.80933 2.81486 2.81703 2.83436 2.83658 2.83902 2.85540 2.87219 2.87783 2.88622 2.89495 2.90503 2.91210 2.92433 2.93841 2.94432 2.95471 2.96376 2.97995 2.98623 2.99213 3.00785 3.01286 3.03632 3.05230 3.06530 3.07890 3.10225 3.11611 3.12502 3.13318 3.16504 3.18851 3.19222 3.20985 3.21696 3.22035 3.23625 3.25395 3.26946 3.29001 3.30581 3.31966 3.34417 3.36555 3.42137 3.43371 3.48176 3.48870 3.54896 3.56684 3.57613 3.64235 3.66137 3.72405 3.74897 3.78335 3.78640 3.79089 3.79359 3.80102 3.81203 3.81779 3.82611 3.83380 3.83804 3.84223 3.85731 3.86637 3.87472 3.87975 3.91192 3.92785 4.02321 4.03373 4.05259 4.17565 4.18079 4.19894 4.26149 4.28186 4.29181 4.30795 4.31113 4.35081 4.45730 4.61453 4.85995 4.89009 5.12505 5.27026 5.51507 5.81844 7.99090 9.83778 17.40759 17.48435 17.54974 23.61058 23.66103 23.77590 23.83037 23.87281 23.88384 23.97797 23.98289 23.98734 23.99310 24.00319 24.00574 24.01858 24.02301 24.04048 24.06450 24.08162 24.11614 24.19468 26.00386 26.26132 26.83935 35.51607 35.60356 50.04558 189.17381 215.84136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.009462 -0.055887 -0.371398 0.412614 0.095981 0.576663 -0.082964 0.595512 -0.621537 -0.662367 -0.686642 -0.461221 -0.480329 -0.533766 -0.437807 -0.432182 0.870518 -0.274822 -0.657754 -1.403084 -0.871608 1.344725 0.848317 -0.977939 0.154558 0.154643 0.153897 0.155255 0.145816 0.153713 0.147021 0.155151 0.159931 0.169350 0.163680 0.175885 0.170435 0.177662 0.166343 0.170796 0.165650 0.177210 0.159972 0.159103 0.156862 0.158489 0.255463 0.250066 0.219488 -0.00000 -4.7577 -0.7104 3.1764 5.7645 -168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137 -7.7281 12.1550 -4.4269 -7.0252 5.5553 4.4137 -42.2393 18.8345 4.2945 5.0341 8.2679 19.8644 -8.5043 -17.4537 15.5045 32.0527 -5874.1652 -4208.1260 -1420.1028 -35.4246 -13.4348 -94.4617 11.6281 -16.1618 12.5112 -1801.8922 -1233.4816 -1027.1584 44.5262 -22.0033 -16.6349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction PyridabenCONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5532119 RMSD=1.312e-09 Dipole=1.3385764,0.8400199,-1.6266811 Quadrupole=-2.5303571,7.8478227,-5.3174656,-5.8932408,5.9138493,-0.1570718 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.4679124878 -2.4815567649 2.1858489314 0 -0.1647583989 -3.4536619824 -0.7301598631 0 -2.440393726 0.2778769299 2.0327713264 0 -1.998149011 0.653714832 -0.2029286766 0 -1.5682218449 0.2260348416 -1.3960570074 0 2.9649819469 2.4726628446 -0.5276475508 0 -2.432061985 2.1184233654 -0.1426059311 0 2.6003441124 1.0032912403 -0.2708272443 0 4.4542710994 2.5789899147 -0.9227787387 0 2.0910560663 3.0079502047 -1.6839255694 0 2.7326513289 3.3577367466 0.7083380541 0 -1.5041962281 2.8564521876 0.8346528098 0 -3.9066731773 2.1922517777 0.2805846602 0 -2.2892332169 2.7515941066 -1.5300305045 0 2.0228835999 0.5599686076 0.9227012564 0 2.8256416724 0.0408107605 -1.2720531426 0 1.8913048358 -1.7242420503 0.1028075368 0 1.6741556505 -0.7799035692 1.1066145188 0 2.4788930632 -1.2918750367 -1.0930592278 0 -2.0209287502 -0.1382107247 0.9476185115 0 1.4061773504 -3.1319138976 0.2635803281 0 -1.005740571 -1.908820092 -0.4401092557 0 -1.4924336069 -1.4861349334 0.7632519131 0 -1.1014964298 -0.9829523207 -1.516799818 0 5.0966654154 2.1954691008 -0.1243906681 0 4.6748979116 2.0204447619 -1.8353397269 0 4.7193393838 3.6258083081 -1.1001048762 0 2.2509150582 2.4390156796 -2.6033647715 0 1.0298547975 2.9486377358 -1.4272890434 0 2.3355757169 4.0553316071 -1.8871568118 0 1.6832570092 3.3656333558 1.0137187737 0 3.3356370888 3.0278870427 1.5592679587 0 3.0177064609 4.3874061802 0.475441768 0 -1.758819204 3.9186848192 0.8224310077 0 -0.4638670816 2.7499918609 0.5196592186 0 -1.6028538082 2.4916481263 1.8549248785 0 -4.2214921745 3.2380876446 0.2534754484 0 -4.0698000212 1.8111992737 1.2858909558 0 -4.5313402079 1.6302780469 -0.4186112835 0 -2.9249611947 2.2638760372 -2.2698310034 0 -1.2590474435 2.7345404348 -1.8856777845 0 -2.6039678636 3.793761715 -1.4406808047 0 1.8231858853 1.2542487263 1.7279297962 0 3.2702916789 0.3385734379 -2.2144390245 0 1.2159113599 -1.0851413865 2.0411758045 0 2.6465666311 -2.0038769601 -1.8946942842 0 2.0994544655 -3.8639033483 -0.1533710437 0 1.2062825728 -3.379719134 1.3042472845 0 -0.7529138192 -1.2574236061 -2.503996881 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4679,-2.4816,2.1858;-.1648,-3.4537,-.7302;-2.4404,.2779,2.0328;-1.9981,.6537,-.2029;-1.5682,.226,-1.3961;2.965,2.4727,-.5276;-2.4321,2.1184,-.1426;2.6003,1.0033,-.2708;4.4543,2.579,-.9228;2.0911,3.008,-1.6839;2.7327,3.3577,.7083;-1.5042,2.8565,.8347;-3.9067,2.1923,.2806;-2.2892,2.7516,-1.53;2.0229,.56,.9227;2.8256,.0408,-1.2721;1.8913,-1.7242,.1028;1.6742,-.7799,1.1066;2.4789,-1.2919,-1.0931;-2.0209,-.1382,.9476;1.4062,-3.1319,.2636;-1.0057,-1.9088,-.4401;-1.4924,-1.4861,.7633;-1.1015,-.983,-1.5168;5.0967,2.1955,-.1244;4.6749,2.0204,-1.8353;4.7193,3.6258,-1.1001;2.2509,2.439,-2.6034;1.0299,2.9486,-1.4273;2.3356,4.0553,-1.8872;1.6833,3.3656,1.0137;3.3356,3.0279,1.5593;3.0177,4.3874,.4754;-1.7588,3.9187,.8224;-.4639,2.75,.5197;-1.6029,2.4916,1.8549;-4.2215,3.2381,.2535;-4.0698,1.8112,1.2859;-4.5313,1.6303,-.4186;-2.925,2.2639,-2.2698;-1.259,2.7345,-1.8857;-2.604,3.7938,-1.4407;1.8232,1.2542,1.7279;3.2703,.3386,-2.2144;1.2159,-1.0851,2.0412;2.6466,-2.0039,-1.8947;2.0995,-3.8639,-.1534;1.2063,-3.3797,1.3042;-.7529,-1.2574,-2.504; 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 Pyridaben CONF32 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2545.9168289405 49 49 49 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 -0.0673028877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338608 0.000000 2.929783 5.170753 0.000000 3.977102 4.528779 2.309803 0.000000 4.491232 3.994158 3.538394 1.338396 0.000000 7.180384 6.705044 6.371100 5.295912 5.133362 0.000000 5.245103 6.044338 2.849552 1.528820 2.428681 5.422345 0.000000 5.893228 5.265094 5.589439 4.612261 4.387164 1.535568 5.156071 0.000000 8.387190 7.600357 7.846451 6.771897 6.483117 1.544479 6.945673 2.518911 0.000000 7.601059 6.910195 6.465383 4.945440 4.605674 1.545075 4.860609 2.504971 2.519551 0.000000 7.343373 7.540518 6.164418 5.524727 5.721324 1.537854 5.379058 2.553367 2.496190 2.501384 0.000000 5.506486 6.637791 2.993494 2.484475 3.449531 4.687932 1.536443 4.637191 6.218431 4.392269 4.268269 0.000000 5.605539 6.848348 2.980766 2.498669 3.485038 6.924703 1.535910 6.637692 8.455947 6.363758 6.754403 2.553439 0.000000 6.470564 6.607450 4.340010 2.499405 2.629878 5.356244 1.531748 5.343231 6.772990 4.390482 5.531458 2.493793 2.491446 0.000000 4.799175 4.860757 4.607893 4.176665 4.287679 2.578655 4.838409 1.398036 3.659766 3.576558 2.894344 4.209737 6.183551 5.423418 0.000000 6.062510 4.631142 6.221671 4.978718 4.399514 2.547049 5.765030 1.406976 3.035915 3.084343 3.864272 5.577951 7.236259 5.794553 2.393928 0.000000 4.024541 2.812850 5.147509 4.569027 4.244820 4.377701 5.789456 2.842847 5.112576 5.062209 5.186621 5.748720 6.999077 6.338467 2.430464 2.424590 0.000000 3.732688 3.728851 4.348124 4.154033 4.217616 3.862154 5.178984 2.436176 4.809329 4.723215 4.289418 4.837248 6.376651 5.927210 1.396672 2.767228 1.395191 0.000000 5.267244 3.434227 6.036085 4.962011 4.333012 3.837671 6.054005 2.441025 4.349104 4.357527 4.992826 6.065451 7.402803 6.267026 2.774988 1.388641 1.400821 2.397557 0.000000 2.707455 4.153616 1.235571 1.396934 2.414629 5.818279 2.539688 4.913634 7.267034 5.807906 5.905542 3.041016 3.071160 3.815980 4.103717 5.333689 4.305203 3.753758 5.073825 0.000000 3.518305 1.886500 5.436250 5.112539 4.783019 5.870877 6.516372 4.337228 6.581242 6.477636 6.638743 6.682584 7.521530 7.175567 3.800627 3.799899 1.497577 2.512861 2.525259 4.601654 0.000000 2.727139 1.782671 3.599307 2.758209 2.405790 5.913687 4.282708 4.638200 7.084147 5.942378 6.559811 4.957953 5.074801 4.955274 4.138204 4.378662 2.953252 3.293729 3.598560 2.468087 2.794367 0.000000 1.736447 2.804311 2.371085 2.401710 2.756789 6.099759 3.833578 4.900754 7.398056 6.247150 6.427865 4.343190 4.426291 4.883890 4.070555 5.011966 3.455802 3.262506 4.388059 1.459520 3.370490 1.365141 0.000000 4.011195 2.756934 3.997723 2.282306 1.301561 5.427333 3.643809 4.381921 6.626224 5.113475 6.204314 4.520235 4.602339 3.918894 4.253648 4.065760 3.482743 3.824628 3.618588 2.762662 3.751829 1.423258 2.367416 0.000000 8.384835 7.743528 8.070797 7.260824 7.065163 2.187128 7.529144 2.770262 1.094158 3.482235 2.762764 6.702838 9.012443 7.539005 3.635849 3.334251 5.068539 4.699126 4.466836 7.566731 6.492398 7.360994 7.599891 7.103406 0.000000 8.612322 7.389827 8.284093 7.004447 6.510716 2.199630 7.306424 2.790354 1.092436 2.770258 3.468569 6.782991 8.840250 7.009060 4.095481 2.766946 5.052473 5.049901 4.042880 7.565629 6.452658 7.046662 7.555446 6.518327 1.770838 0.000000 9.294057 8.608726 8.502078 7.400197 7.153983 2.176056 7.370994 3.472094 1.094319 2.762330 2.699863 6.562590 8.852654 7.075958 4.556533 4.058062 6.169912 5.792500 5.404004 7.987003 7.648757 7.990259 8.257735 7.436158 1.772079 1.766278 0.000000 7.808859 6.638375 6.940652 5.196531 4.576099 2.195365 5.299848 2.761184 2.774660 1.092982 3.470374 5.108334 6.803966 4.675756 4.001994 2.802515 4.978494 4.945507 4.031444 6.123743 6.322042 5.847149 6.383853 4.912143 3.781920 2.576967 3.124322 0.000000 6.984312 6.550002 5.581004 3.991809 3.763448 2.186464 3.784777 2.754671 3.481063 1.093402 2.761844 3.397984 5.278093 3.326519 3.494896 3.421170 4.991903 4.553879 4.493703 4.947333 6.322481 5.358458 5.552262 4.473038 4.336330 3.783436 3.765356 1.770270 0.000000 8.589925 7.998456 7.241884 5.760971 5.490385 2.179279 5.433732 3.463751 2.756534 1.094578 2.716781 4.856893 6.865555 4.818312 4.495625 4.090831 6.128687 5.725351 5.407749 6.678389 7.559494 6.987807 7.237829 6.110232 3.766968 3.100948 2.546816 1.769915 1.772331 0.000000 6.744879 7.277298 5.251400 4.731541 5.122130 2.194544 4.452917 2.841086 3.470929 2.751640 1.092954 3.232830 5.758614 4.756930 2.827611 4.193357 5.174928 4.146588 5.173387 5.099244 6.546572 6.096243 5.804085 5.750528 3.783640 4.344719 3.708603 3.776791 2.561121 3.052259 0.000000 7.336257 7.713931 6.414771 6.098467 6.374336 2.191090 6.081928 2.826463 2.759240 3.473857 1.093835 4.896779 7.401647 6.423338 2.866908 4.147180 5.175916 4.179077 5.140933 6.252287 6.583674 6.871401 6.657350 6.725859 2.574655 3.785752 3.056862 4.341763 3.773915 3.732775 1.772585 0.000000 8.380270 8.547743 7.007451 6.289630 6.469177 2.162223 5.935507 3.490465 2.699835 2.724784 1.093488 4.787531 7.266616 5.904355 3.979823 4.688659 6.225743 5.376300 5.916481 6.789109 7.692989 7.527870 7.410984 7.055325 3.080009 3.699797 2.440888 3.723338 3.105156 2.481421 1.764799 1.767499 0.000000 6.550315 7.700848 3.896787 3.430550 4.312039 5.121327 2.150696 5.356962 6.591133 4.683247 4.527802 1.092392 2.808460 2.679088 5.058884 6.359407 6.758986 5.826046 6.984071 4.067281 7.748578 6.010071 5.411704 5.470843 7.131873 7.215246 6.763761 5.477542 3.711999 4.911681 3.491468 5.223977 4.811995 0.000000 5.581523 6.335364 3.508207 2.696392 3.355581 3.595938 2.170545 3.614585 5.128153 3.383779 3.259246 1.092172 3.495875 2.744666 3.338049 4.622852 5.073398 4.168431 5.253321 3.308973 6.177334 4.787412 4.366012 4.299838 5.625106 5.699576 5.500574 4.149702 2.461965 3.915808 2.287630 3.948955 3.847653 1.770428 0.000000 4.986029 6.640594 2.373581 2.787296 3.962712 5.151906 2.194769 4.939727 6.664235 5.141498 4.567425 1.088012 2.806380 3.463613 4.212647 5.949468 5.749156 4.690609 6.298120 2.813210 6.573515 4.998784 4.126342 4.867518 6.992065 7.297277 7.070265 5.893272 4.232366 5.653274 3.502856 4.976310 5.181356 1.768277 1.773969 0.000000 6.635556 7.886960 3.886007 3.439556 4.339731 7.269212 2.147694 7.197684 8.779912 6.607174 6.970031 2.804837 1.092529 2.674172 6.827328 7.887453 7.874878 7.185455 8.199322 4.089463 8.499864 6.108419 5.479590 5.539443 9.383917 9.219087 9.051021 7.119839 5.521358 6.945886 5.954855 7.671993 7.333226 2.617572 3.798531 3.158968 0.000000 5.099755 6.858030 2.358786 2.801445 3.995433 7.294835 2.194807 6.896877 8.838977 6.943210 6.999906 2.806865 1.087406 3.461817 6.230432 7.564686 7.030918 6.303886 7.627179 2.848245 7.447538 5.119188 4.217628 4.947038 9.282276 9.287390 9.286267 7.447946 5.887410 7.492209 5.965569 7.509698 7.584617 3.161791 3.804102 2.621571 1.767739 0.000000 5.751086 6.708990 3.494327 2.723463 3.421603 7.544292 2.172886 7.160717 9.049610 6.881507 7.551139 3.498253 1.093114 2.742197 6.775141 7.574956 7.264644 6.829602 7.624777 3.360997 7.641857 4.995551 4.510408 4.449586 9.649067 9.322777 9.487974 7.171206 5.803653 7.429135 6.609406 8.231321 8.086358 3.803139 4.321857 3.806174 1.769960 1.775128 0.000000 6.670473 6.532959 4.763548 2.779152 2.599427 6.145749 2.188422 6.009500 7.507790 5.104641 6.486494 3.465190 2.733772 1.090561 6.129986 6.245559 6.688118 6.466595 6.574937 4.115735 7.368275 4.943954 5.031333 3.799207 8.303860 7.616160 7.852289 5.189568 4.101139 5.570368 5.764655 7.378401 6.881948 3.695993 3.751606 4.337448 2.999526 3.762809 2.531583 0.000000 6.620319 6.389565 4.773365 2.776284 2.574474 4.444688 2.189489 4.527678 5.795980 3.367291 4.801141 2.734074 3.463624 1.089981 4.835993 4.931268 5.810296 5.468895 5.550898 4.106182 6.792497 4.869767 4.988527 3.739070 6.617236 5.976970 6.095293 3.594753 2.344148 3.829596 4.178748 5.750203 5.157274 2.997636 2.533416 3.764214 3.688579 4.337250 3.752277 1.773236 0.000000 7.336345 7.679826 4.945005 3.429131 3.715298 5.795872 2.126337 6.019979 7.180712 4.766541 5.769567 2.695402 2.687867 1.092316 6.119702 6.602555 7.282733 6.760878 7.198612 4.637275 8.182344 6.006240 5.828391 5.008015 7.974140 7.502153 7.333146 5.172723 3.730828 4.966573 4.958595 6.698146 5.968849 2.418999 3.084221 3.682220 2.407348 3.676059 3.072467 1.769485 1.768837 0.000000 4.999726 5.670851 4.384557 4.323362 4.724210 2.806396 4.727879 2.159163 3.962803 3.845514 2.508258 3.799536 5.983807 5.456037 1.081803 3.387809 3.393681 2.132139 3.856252 4.162337 4.642913 4.765315 4.408360 4.907862 3.877197 4.627765 4.691458 4.510736 3.668206 4.601897 2.233299 2.337038 3.579425 4.555207 2.987939 3.644864 6.530526 5.935729 6.717815 6.288588 4.974896 6.007405 0.000000 7.054520 5.327636 7.117191 5.648182 4.908526 2.737301 6.322752 2.160626 2.844233 2.966077 4.236394 6.199388 7.821131 6.099131 3.383296 1.083728 3.395062 3.850719 2.131236 6.182471 4.654007 5.146210 5.905909 4.620137 3.339462 2.223809 3.761302 2.366907 3.528682 3.846440 4.701359 4.634387 4.867474 6.879806 5.218637 6.703954 8.403845 8.264253 8.109190 6.487759 5.134555 6.858859 4.298238 0.000000 3.028831 3.898261 3.902109 4.288334 4.613583 4.723989 5.323480 3.409335 5.718204 5.603183 4.880177 4.938709 6.331024 6.305560 2.146760 3.851816 2.149855 1.084695 3.385453 3.545374 2.717595 3.430883 3.021426 4.247354 5.523797 6.052820 6.658431 5.921374 5.323179 6.565814 4.591675 4.652147 5.970491 5.947490 4.454763 4.557801 7.172973 6.074372 6.815787 6.851826 6.011287 7.107637 2.437140 4.935352 0.000000 5.814460 3.370692 6.819718 5.612330 4.794329 4.691440 6.771679 3.417915 5.021462 5.046923 5.960712 6.949890 8.079869 6.863644 3.860052 2.144877 2.153748 3.384014 1.085210 5.774510 2.732980 3.932455 4.946115 3.902956 5.174115 4.506974 6.051538 4.516420 5.230643 6.067189 6.182109 6.141931 6.826697 7.865554 6.172776 7.233738 8.902980 8.353473 8.179746 7.028255 6.140562 7.834976 4.941330 2.445065 4.287414 0.000000 4.484299 2.372265 6.522560 6.099318 5.632381 6.406348 7.504864 4.894310 6.902755 7.040244 7.300381 7.689322 8.540427 8.057331 4.553508 4.126208 2.164972 3.358496 2.764474 5.663084 1.091004 3.680599 4.404048 4.517179 6.760185 6.639840 7.990988 6.764037 7.012676 8.110243 7.334952 7.208194 8.326026 8.741118 7.125110 7.624524 9.516205 8.505173 8.615325 8.202063 7.603939 9.078501 5.459954 4.824901 3.649411 2.606000 0.000000 2.955543 2.454391 5.216033 5.367360 5.290650 6.379595 6.749852 4.861589 7.142499 7.107343 6.933846 6.815941 7.631321 7.605574 4.041479 4.578173 2.157155 2.648963 3.424282 4.587968 1.088280 3.177951 3.340869 4.362183 6.946856 7.144933 8.197554 7.086492 6.894963 8.169476 6.768433 6.756967 8.018504 7.892444 6.401432 6.532032 8.623238 7.401555 7.809522 7.854386 7.323773 8.573883 4.694011 5.519691 2.410030 3.768367 1.776750 0.000000 4.899426 2.883728 5.078090 3.240058 2.023093 5.625144 4.448826 4.619764 6.658310 5.191733 6.615736 5.351166 5.440621 4.402398 4.769720 4.001144 3.742358 4.376666 3.526543 3.843715 3.979305 2.178961 3.357695 1.082313 7.197400 6.375944 7.467424 4.764087 4.693455 6.176134 6.299358 7.182636 7.413416 6.234506 5.028461 5.811896 6.312235 5.897578 5.192703 4.143932 4.071151 5.483750 5.554637 4.337883 4.956264 3.533399 4.522741 4.779677 0.000000 C19H25ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2644,-.9089,-1.5411;2.3097,-2.5633,1.197;2.17,1.8088,-1.5601;1.1256,1.7518,.4993;.8301,1.1199,1.6415;-3.7618,-.1325,-.2811;.5144,3.1437,.3365;-2.4932,-.9976,-.2869;-5.0091,-1.0367,-.1705;-3.7112,.8178,.9361;-3.8969,.7164,-1.5563;-.4338,3.1158,-.8721;1.6409,4.175,.1737;-.2944,3.4967,1.5885;-1.5285,-.9269,-1.2964;-2.253,-1.895,.7698;-.1366,-2.5848,-.1913;-.3705,-1.7063,-1.2497;-1.1021,-2.6704,.82;1.8978,1.1949,-.5229;1.1604,-3.3265,-.0896;1.9952,-.8391,.8717;2.3378,-.1735,-.27;1.2396,-.1017,1.8261;-5.0637,-1.7289,-1.0161;-5.0066,-1.6239,.7507;-5.9156,-.4237,-.1728;-3.6588,.2623,1.876;-2.8384,1.4739,.8796;-4.6085,1.444,.9626;-3.0656,1.4167,-1.6708;-3.9459,.0918,-2.4529;-4.8189,1.3021,-1.5058;-.933,4.0846,-.9461;-1.197,2.3468,-.7345;.0915,2.9282,-1.8063;1.1933,5.1705,.1268;2.2208,4.017,-.7325;2.3124,4.1437,1.0357;.3287,3.5278,2.4829;-1.1164,2.8009,1.7566;-.7149,4.492,1.4283;-1.6567,-.2533,-2.1331;-2.9727,-1.9829,1.5752;.3623,-1.6153,-2.0442;-.9382,-3.3363,1.6611;1.0331,-4.343,.2856;1.6891,-3.359,-1.0403;.9493,-.5599,2.7627; 0.2468837 0.1989755 0.1377100 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= 694 RedAO= T EigKep= 1.22D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 712 708 710 710 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55321194700 -1782.55321194673 0.000000000266 -1782.55321195 2 1.776683320066e+03 -9.279224830610e+03 3.174126639725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4469 359.69 0.0192 0.000 95 98 -0.18510 97 98 0.67359 -1782.42653915 2 Singlet-A 3.7342 332.02 0.0079 0.000 95 98 -0.42240 96 98 0.53078 97 98 -0.18227 3 Singlet-A 3.9690 312.38 0.0609 0.000 94 98 0.25848 95 98 0.47582 96 98 0.42962 97 98 0.10185 4 Singlet-A 4.0880 303.29 0.0012 0.000 93 98 0.69305 5 Singlet-A 4.2171 294.00 0.0579 0.000 94 98 0.64412 95 98 -0.22776 96 98 -0.13443 6 Singlet-A 4.9437 250.79 0.0105 0.000 94 100 0.11451 96 99 -0.10803 96 100 0.23165 97 99 0.47165 97 100 0.38527 97 101 0.13467 7 Singlet-A 5.0356 246.21 0.0404 0.000 92 98 -0.10685 95 99 -0.21402 95 100 0.12508 96 99 0.26334 96 100 -0.16790 97 99 0.45602 97 100 -0.28478 97 101 -0.14618 8 Singlet-A 5.1298 241.70 0.0532 0.000 94 100 -0.26391 95 99 -0.13154 95 100 -0.24878 96 99 0.29930 97 100 0.30924 97 101 -0.30599 97 102 0.16095 9 Singlet-A 5.2015 238.36 0.0229 0.000 92 98 0.53194 95 99 -0.13078 95 100 0.10109 96 99 -0.26092 96 100 -0.28392 10 Singlet-A 5.2972 234.06 0.0129 0.000 88 98 -0.26457 89 98 -0.34267 93 99 0.43183 93 100 0.17337 93 101 -0.11859 96 99 0.11486 96 100 0.11584 97 100 -0.11714 97 101 0.11298 PT26098.700S Fri Sep 6 07:41:20 2024 -101.57338 -88.86219 -19.10702 -14.41395 -14.37298 -10.30190 -10.26485 -10.24217 -10.23229 -10.22685 -10.20933 -10.18489 -10.18449 -10.18058 -10.17336 -10.17333 -10.17035 -10.16966 -10.15519 -10.15473 -10.15409 -10.14971 -10.14949 -10.14801 -9.48818 -7.94804 -7.25284 -7.24330 -7.24221 -5.91222 -5.90844 -5.90139 -1.08008 -1.03233 -0.90979 -0.87486 -0.86848 -0.83080 -0.81390 -0.80233 -0.77946 -0.74823 -0.73494 -0.69541 -0.69136 -0.68398 -0.67986 -0.67903 -0.66183 -0.63381 -0.60627 -0.59363 -0.58408 -0.56431 -0.54726 -0.51148 -0.49809 -0.49009 -0.47938 -0.47024 -0.46509 -0.45445 -0.44507 -0.44382 -0.44056 -0.43614 -0.42960 -0.42521 -0.42217 -0.42166 -0.41233 -0.39554 -0.39349 -0.39036 -0.38563 -0.38373 -0.38022 -0.37379 -0.36936 -0.36422 -0.35990 -0.35650 -0.35072 -0.34694 -0.34274 -0.34081 -0.33148 -0.32511 -0.32230 -0.32038 -0.31358 -0.29967 -0.27409 -0.26266 -0.25289 -0.24667 -0.23935 -0.08341 -0.02858 -0.02639 -0.01233 -0.01028 0.00290 0.01305 0.01654 0.02046 0.02250 0.02801 0.03372 0.03496 0.03974 0.04272 0.04752 0.05269 0.05427 0.05552 0.05741 0.05774 0.06236 0.06981 0.07550 0.07601 0.07833 0.07955 0.08117 0.08548 0.08761 0.09120 0.09304 0.09560 0.10049 0.10148 0.10756 0.10843 0.11066 0.11463 0.11775 0.12022 0.12339 0.12758 0.13028 0.13131 0.13496 0.13704 0.14028 0.14183 0.14424 0.14883 0.15002 0.15414 0.15709 0.15967 0.16417 0.16596 0.16616 0.16857 0.17080 0.17301 0.17399 0.17949 0.18095 0.18656 0.18860 0.19208 0.19284 0.19700 0.19797 0.19959 0.20188 0.20560 0.20862 0.21199 0.21382 0.21503 0.21922 0.21969 0.22214 0.22417 0.22878 0.23010 0.23206 0.23302 0.23633 0.23782 0.24024 0.24114 0.24482 0.25144 0.25342 0.25416 0.25603 0.25925 0.26013 0.26211 0.26300 0.26602 0.27078 0.27158 0.27519 0.27672 0.27831 0.27998 0.28257 0.28465 0.28627 0.28821 0.29305 0.30036 0.30080 0.30591 0.30638 0.31176 0.31425 0.31596 0.31910 0.32175 0.32504 0.32922 0.33243 0.33559 0.33767 0.34024 0.34412 0.35089 0.35458 0.35785 0.35917 0.36307 0.36898 0.36958 0.37375 0.37596 0.38167 0.38594 0.39212 0.39718 0.40136 0.40587 0.40821 0.41662 0.42080 0.42767 0.43619 0.43949 0.44883 0.45792 0.46893 0.47043 0.47738 0.48389 0.49163 0.49619 0.50231 0.50895 0.51432 0.52405 0.52836 0.53334 0.53649 0.54416 0.55168 0.55465 0.55867 0.56406 0.56793 0.57116 0.57509 0.57921 0.58059 0.58979 0.59180 0.59641 0.59986 0.60572 0.61133 0.61631 0.62432 0.63082 0.63458 0.63619 0.64692 0.65435 0.65539 0.65719 0.66453 0.66695 0.67400 0.67669 0.67886 0.68140 0.68522 0.68858 0.69545 0.69888 0.70380 0.70705 0.71321 0.71715 0.72335 0.72850 0.73105 0.73541 0.73817 0.74166 0.74370 0.74758 0.75195 0.76034 0.76491 0.76848 0.77006 0.77204 0.77769 0.78379 0.78734 0.79680 0.79750 0.80094 0.80639 0.81015 0.81650 0.82275 0.83547 0.84498 0.84798 0.85117 0.85713 0.86059 0.86286 0.87649 0.87816 0.88456 0.88914 0.89875 0.90235 0.90759 0.91320 0.92094 0.92510 0.93065 0.93727 0.94449 0.94894 0.95579 0.96297 0.97029 0.97833 0.98313 0.99094 0.99857 1.00457 1.01759 1.02215 1.02894 1.03722 1.04504 1.05417 1.06862 1.07349 1.08003 1.08450 1.08674 1.09408 1.10782 1.12078 1.12519 1.13886 1.14730 1.15184 1.16662 1.17150 1.17993 1.18971 1.19021 1.19873 1.20838 1.21488 1.22713 1.23420 1.24929 1.25184 1.26384 1.27261 1.27782 1.29522 1.30442 1.31352 1.32661 1.34157 1.35926 1.36777 1.37853 1.38850 1.40608 1.42031 1.42854 1.45141 1.46043 1.46288 1.46650 1.47874 1.48142 1.48272 1.48369 1.49791 1.51044 1.51214 1.51375 1.52770 1.52844 1.53132 1.53342 1.54797 1.55378 1.55783 1.56564 1.57059 1.57696 1.58178 1.58544 1.59364 1.59849 1.60491 1.60961 1.61575 1.62965 1.63866 1.64421 1.64694 1.65417 1.66184 1.66855 1.67208 1.68219 1.68533 1.68664 1.69430 1.70013 1.70389 1.71237 1.71902 1.72342 1.72836 1.73427 1.73801 1.75461 1.75691 1.76613 1.77207 1.77285 1.78517 1.79338 1.79431 1.79785 1.80168 1.81456 1.81613 1.82290 1.83359 1.83745 1.85267 1.85974 1.86436 1.87230 1.87505 1.88588 1.90234 1.91817 1.92016 1.93430 1.94239 1.95138 1.95481 1.96388 1.97067 1.98398 1.98639 2.00309 2.00783 2.01456 2.02744 2.03214 2.03781 2.04629 2.05001 2.06313 2.06712 2.07119 2.08726 2.09184 2.10517 2.11055 2.12141 2.13383 2.13869 2.14957 2.15953 2.17345 2.17577 2.20046 2.20818 2.21823 2.22401 2.23153 2.23832 2.24832 2.25953 2.26564 2.27223 2.30131 2.31399 2.33250 2.33789 2.34767 2.35213 2.37649 2.39229 2.40029 2.43029 2.43859 2.44328 2.45251 2.45667 2.46175 2.47267 2.48480 2.49436 2.50805 2.50923 2.51760 2.52774 2.53486 2.54395 2.54796 2.55074 2.55507 2.56077 2.56275 2.56825 2.57073 2.57823 2.58413 2.59736 2.60287 2.61062 2.61710 2.62621 2.63062 2.63582 2.64880 2.66284 2.66975 2.67992 2.68564 2.69340 2.69551 2.71055 2.72553 2.73494 2.74208 2.75803 2.76396 2.77005 2.77968 2.79030 2.79253 2.80002 2.80933 2.81486 2.81703 2.83436 2.83658 2.83902 2.85540 2.87219 2.87783 2.88622 2.89495 2.90503 2.91210 2.92433 2.93841 2.94432 2.95471 2.96376 2.97995 2.98623 2.99213 3.00785 3.01286 3.03632 3.05230 3.06530 3.07890 3.10225 3.11611 3.12502 3.13318 3.16504 3.18851 3.19222 3.20985 3.21696 3.22035 3.23625 3.25395 3.26946 3.29001 3.30581 3.31966 3.34417 3.36555 3.42137 3.43371 3.48176 3.48870 3.54896 3.56684 3.57613 3.64235 3.66137 3.72405 3.74897 3.78335 3.78640 3.79089 3.79359 3.80102 3.81203 3.81779 3.82611 3.83380 3.83804 3.84223 3.85731 3.86637 3.87472 3.87975 3.91192 3.92785 4.02321 4.03373 4.05259 4.17565 4.18079 4.19894 4.26149 4.28186 4.29181 4.30795 4.31113 4.35081 4.45730 4.61453 4.85995 4.89009 5.12505 5.27026 5.51507 5.81844 7.99090 9.83778 17.40759 17.48435 17.54974 23.61058 23.66103 23.77590 23.83037 23.87281 23.88384 23.97797 23.98289 23.98734 23.99310 24.00319 24.00574 24.01858 24.02301 24.04048 24.06450 24.08162 24.11614 24.19468 26.00386 26.26132 26.83935 35.51607 35.60356 50.04558 189.17381 215.84136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.009462 -0.055887 -0.371398 0.412614 0.095981 0.576663 -0.082964 0.595512 -0.621537 -0.662367 -0.686642 -0.461221 -0.480329 -0.533766 -0.437807 -0.432182 0.870518 -0.274822 -0.657754 -1.403084 -0.871608 1.344725 0.848317 -0.977939 0.154558 0.154643 0.153897 0.155255 0.145816 0.153713 0.147021 0.155151 0.159931 0.169350 0.163680 0.175885 0.170435 0.177662 0.166343 0.170796 0.165650 0.177210 0.159972 0.159103 0.156862 0.158489 0.255463 0.250066 0.219488 -0.00000 -4.7577 -0.7104 3.1764 5.7645 -168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137 -7.7281 12.1550 -4.4269 -7.0252 5.5553 4.4137 -42.2393 18.8345 4.2945 5.0341 8.2679 19.8644 -8.5043 -17.4537 15.5045 32.0527 -5874.1652 -4208.1260 -1420.1028 -35.4246 -13.4348 -94.4617 11.6281 -16.1618 12.5112 -1801.8922 -1233.4816 -1027.1584 44.5262 -22.0033 -16.6349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Pyridaben CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5532119 RMSD=1.420e-09 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.4679124878 -2.4815567649 2.1858489314 0 -0.1647583989 -3.4536619824 -0.7301598631 0 -2.440393726 0.2778769299 2.0327713264 0 -1.998149011 0.653714832 -0.2029286766 0 -1.5682218449 0.2260348416 -1.3960570074 0 2.9649819469 2.4726628446 -0.5276475508 0 -2.432061985 2.1184233654 -0.1426059311 0 2.6003441124 1.0032912403 -0.2708272443 0 4.4542710994 2.5789899147 -0.9227787387 0 2.0910560663 3.0079502047 -1.6839255694 0 2.7326513289 3.3577367466 0.7083380541 0 -1.5041962281 2.8564521876 0.8346528098 0 -3.9066731773 2.1922517777 0.2805846602 0 -2.2892332169 2.7515941066 -1.5300305045 0 2.0228835999 0.5599686076 0.9227012564 0 2.8256416724 0.0408107605 -1.2720531426 0 1.8913048358 -1.7242420503 0.1028075368 0 1.6741556505 -0.7799035692 1.1066145188 0 2.4788930632 -1.2918750367 -1.0930592278 0 -2.0209287502 -0.1382107247 0.9476185115 0 1.4061773504 -3.1319138976 0.2635803281 0 -1.005740571 -1.908820092 -0.4401092557 0 -1.4924336069 -1.4861349334 0.7632519131 0 -1.1014964298 -0.9829523207 -1.516799818 0 5.0966654154 2.1954691008 -0.1243906681 0 4.6748979116 2.0204447619 -1.8353397269 0 4.7193393838 3.6258083081 -1.1001048762 0 2.2509150582 2.4390156796 -2.6033647715 0 1.0298547975 2.9486377358 -1.4272890434 0 2.3355757169 4.0553316071 -1.8871568118 0 1.6832570092 3.3656333558 1.0137187737 0 3.3356370888 3.0278870427 1.5592679587 0 3.0177064609 4.3874061802 0.475441768 0 -1.758819204 3.9186848192 0.8224310077 0 -0.4638670816 2.7499918609 0.5196592186 0 -1.6028538082 2.4916481263 1.8549248785 0 -4.2214921745 3.2380876446 0.2534754484 0 -4.0698000212 1.8111992737 1.2858909558 0 -4.5313402079 1.6302780469 -0.4186112835 0 -2.9249611947 2.2638760372 -2.2698310034 0 -1.2590474435 2.7345404348 -1.8856777845 0 -2.6039678636 3.793761715 -1.4406808047 0 1.8231858853 1.2542487263 1.7279297962 0 3.2702916789 0.3385734379 -2.2144390245 0 1.2159113599 -1.0851413865 2.0411758045 0 2.6465666311 -2.0038769601 -1.8946942842 0 2.0994544655 -3.8639033483 -0.1533710437 0 1.2062825728 -3.379719134 1.3042472845 0 -0.7529138192 -1.2574236061 -2.503996881 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4679,-2.4816,2.1858;-.1648,-3.4537,-.7302;-2.4404,.2779,2.0328;-1.9981,.6537,-.2029;-1.5682,.226,-1.3961;2.965,2.4727,-.5276;-2.4321,2.1184,-.1426;2.6003,1.0033,-.2708;4.4543,2.579,-.9228;2.0911,3.008,-1.6839;2.7327,3.3577,.7083;-1.5042,2.8565,.8347;-3.9067,2.1923,.2806;-2.2892,2.7516,-1.53;2.0229,.56,.9227;2.8256,.0408,-1.2721;1.8913,-1.7242,.1028;1.6742,-.7799,1.1066;2.4789,-1.2919,-1.0931;-2.0209,-.1382,.9476;1.4062,-3.1319,.2636;-1.0057,-1.9088,-.4401;-1.4924,-1.4861,.7633;-1.1015,-.983,-1.5168;5.0967,2.1955,-.1244;4.6749,2.0204,-1.8353;4.7193,3.6258,-1.1001;2.2509,2.439,-2.6034;1.0299,2.9486,-1.4273;2.3356,4.0553,-1.8872;1.6833,3.3656,1.0137;3.3356,3.0279,1.5593;3.0177,4.3874,.4754;-1.7588,3.9187,.8224;-.4639,2.75,.5197;-1.6029,2.4916,1.8549;-4.2215,3.2381,.2535;-4.0698,1.8112,1.2859;-4.5313,1.6303,-.4186;-2.925,2.2639,-2.2698;-1.259,2.7345,-1.8857;-2.604,3.7938,-1.4407;1.8232,1.2542,1.7279;3.2703,.3386,-2.2144;1.2159,-1.0851,2.0412;2.6466,-2.0039,-1.8947;2.0995,-3.8639,-.1534;1.2063,-3.3797,1.3042;-.7529,-1.2574,-2.504; 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 Pyridaben CONF32 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1321 A 1177 A 1177 1698 1321 97 97 2545.9168289405 49 49 49 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 -0.0673028877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338608 0.000000 2.929783 5.170753 0.000000 3.977102 4.528779 2.309803 0.000000 4.491232 3.994158 3.538394 1.338396 0.000000 7.180384 6.705044 6.371100 5.295912 5.133362 0.000000 5.245103 6.044338 2.849552 1.528820 2.428681 5.422345 0.000000 5.893228 5.265094 5.589439 4.612261 4.387164 1.535568 5.156071 0.000000 8.387190 7.600357 7.846451 6.771897 6.483117 1.544479 6.945673 2.518911 0.000000 7.601059 6.910195 6.465383 4.945440 4.605674 1.545075 4.860609 2.504971 2.519551 0.000000 7.343373 7.540518 6.164418 5.524727 5.721324 1.537854 5.379058 2.553367 2.496190 2.501384 0.000000 5.506486 6.637791 2.993494 2.484475 3.449531 4.687932 1.536443 4.637191 6.218431 4.392269 4.268269 0.000000 5.605539 6.848348 2.980766 2.498669 3.485038 6.924703 1.535910 6.637692 8.455947 6.363758 6.754403 2.553439 0.000000 6.470564 6.607450 4.340010 2.499405 2.629878 5.356244 1.531748 5.343231 6.772990 4.390482 5.531458 2.493793 2.491446 0.000000 4.799175 4.860757 4.607893 4.176665 4.287679 2.578655 4.838409 1.398036 3.659766 3.576558 2.894344 4.209737 6.183551 5.423418 0.000000 6.062510 4.631142 6.221671 4.978718 4.399514 2.547049 5.765030 1.406976 3.035915 3.084343 3.864272 5.577951 7.236259 5.794553 2.393928 0.000000 4.024541 2.812850 5.147509 4.569027 4.244820 4.377701 5.789456 2.842847 5.112576 5.062209 5.186621 5.748720 6.999077 6.338467 2.430464 2.424590 0.000000 3.732688 3.728851 4.348124 4.154033 4.217616 3.862154 5.178984 2.436176 4.809329 4.723215 4.289418 4.837248 6.376651 5.927210 1.396672 2.767228 1.395191 0.000000 5.267244 3.434227 6.036085 4.962011 4.333012 3.837671 6.054005 2.441025 4.349104 4.357527 4.992826 6.065451 7.402803 6.267026 2.774988 1.388641 1.400821 2.397557 0.000000 2.707455 4.153616 1.235571 1.396934 2.414629 5.818279 2.539688 4.913634 7.267034 5.807906 5.905542 3.041016 3.071160 3.815980 4.103717 5.333689 4.305203 3.753758 5.073825 0.000000 3.518305 1.886500 5.436250 5.112539 4.783019 5.870877 6.516372 4.337228 6.581242 6.477636 6.638743 6.682584 7.521530 7.175567 3.800627 3.799899 1.497577 2.512861 2.525259 4.601654 0.000000 2.727139 1.782671 3.599307 2.758209 2.405790 5.913687 4.282708 4.638200 7.084147 5.942378 6.559811 4.957953 5.074801 4.955274 4.138204 4.378662 2.953252 3.293729 3.598560 2.468087 2.794367 0.000000 1.736447 2.804311 2.371085 2.401710 2.756789 6.099759 3.833578 4.900754 7.398056 6.247150 6.427865 4.343190 4.426291 4.883890 4.070555 5.011966 3.455802 3.262506 4.388059 1.459520 3.370490 1.365141 0.000000 4.011195 2.756934 3.997723 2.282306 1.301561 5.427333 3.643809 4.381921 6.626224 5.113475 6.204314 4.520235 4.602339 3.918894 4.253648 4.065760 3.482743 3.824628 3.618588 2.762662 3.751829 1.423258 2.367416 0.000000 8.384835 7.743528 8.070797 7.260824 7.065163 2.187128 7.529144 2.770262 1.094158 3.482235 2.762764 6.702838 9.012443 7.539005 3.635849 3.334251 5.068539 4.699126 4.466836 7.566731 6.492398 7.360994 7.599891 7.103406 0.000000 8.612322 7.389827 8.284093 7.004447 6.510716 2.199630 7.306424 2.790354 1.092436 2.770258 3.468569 6.782991 8.840250 7.009060 4.095481 2.766946 5.052473 5.049901 4.042880 7.565629 6.452658 7.046662 7.555446 6.518327 1.770838 0.000000 9.294057 8.608726 8.502078 7.400197 7.153983 2.176056 7.370994 3.472094 1.094319 2.762330 2.699863 6.562590 8.852654 7.075958 4.556533 4.058062 6.169912 5.792500 5.404004 7.987003 7.648757 7.990259 8.257735 7.436158 1.772079 1.766278 0.000000 7.808859 6.638375 6.940652 5.196531 4.576099 2.195365 5.299848 2.761184 2.774660 1.092982 3.470374 5.108334 6.803966 4.675756 4.001994 2.802515 4.978494 4.945507 4.031444 6.123743 6.322042 5.847149 6.383853 4.912143 3.781920 2.576967 3.124322 0.000000 6.984312 6.550002 5.581004 3.991809 3.763448 2.186464 3.784777 2.754671 3.481063 1.093402 2.761844 3.397984 5.278093 3.326519 3.494896 3.421170 4.991903 4.553879 4.493703 4.947333 6.322481 5.358458 5.552262 4.473038 4.336330 3.783436 3.765356 1.770270 0.000000 8.589925 7.998456 7.241884 5.760971 5.490385 2.179279 5.433732 3.463751 2.756534 1.094578 2.716781 4.856893 6.865555 4.818312 4.495625 4.090831 6.128687 5.725351 5.407749 6.678389 7.559494 6.987807 7.237829 6.110232 3.766968 3.100948 2.546816 1.769915 1.772331 0.000000 6.744879 7.277298 5.251400 4.731541 5.122130 2.194544 4.452917 2.841086 3.470929 2.751640 1.092954 3.232830 5.758614 4.756930 2.827611 4.193357 5.174928 4.146588 5.173387 5.099244 6.546572 6.096243 5.804085 5.750528 3.783640 4.344719 3.708603 3.776791 2.561121 3.052259 0.000000 7.336257 7.713931 6.414771 6.098467 6.374336 2.191090 6.081928 2.826463 2.759240 3.473857 1.093835 4.896779 7.401647 6.423338 2.866908 4.147180 5.175916 4.179077 5.140933 6.252287 6.583674 6.871401 6.657350 6.725859 2.574655 3.785752 3.056862 4.341763 3.773915 3.732775 1.772585 0.000000 8.380270 8.547743 7.007451 6.289630 6.469177 2.162223 5.935507 3.490465 2.699835 2.724784 1.093488 4.787531 7.266616 5.904355 3.979823 4.688659 6.225743 5.376300 5.916481 6.789109 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5.192703 4.143932 4.071151 5.483750 5.554637 4.337883 4.956264 3.533399 4.522741 4.779677 0.000000 C19H25ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2644,-.9089,-1.5411;2.3097,-2.5633,1.197;2.17,1.8088,-1.5601;1.1256,1.7518,.4993;.8301,1.1199,1.6415;-3.7618,-.1325,-.2811;.5144,3.1437,.3365;-2.4932,-.9976,-.2869;-5.0091,-1.0367,-.1705;-3.7112,.8178,.9361;-3.8969,.7164,-1.5563;-.4338,3.1158,-.8721;1.6409,4.175,.1737;-.2944,3.4967,1.5885;-1.5285,-.9269,-1.2964;-2.253,-1.895,.7698;-.1366,-2.5848,-.1913;-.3705,-1.7063,-1.2497;-1.1021,-2.6704,.82;1.8978,1.1949,-.5229;1.1604,-3.3265,-.0896;1.9952,-.8391,.8717;2.3378,-.1735,-.27;1.2396,-.1017,1.8261;-5.0637,-1.7289,-1.0161;-5.0066,-1.6239,.7507;-5.9156,-.4237,-.1728;-3.6588,.2623,1.876;-2.8384,1.4739,.8796;-4.6085,1.444,.9626;-3.0656,1.4167,-1.6708;-3.9459,.0918,-2.4529;-4.8189,1.3021,-1.5058;-.933,4.0846,-.9461;-1.197,2.3468,-.7345;.0915,2.9282,-1.8063;1.1933,5.1705,.1268;2.2208,4.017,-.7325;2.3124,4.1437,1.0357;.3287,3.5278,2.4829;-1.1164,2.8009,1.7566;-.7149,4.492,1.4283;-1.6567,-.2533,-2.1331;-2.9727,-1.9829,1.5752;.3623,-1.6153,-2.0442;-.9382,-3.3363,1.6611;1.0331,-4.343,.2856;1.6891,-3.359,-1.0403;.9493,-.5599,2.7627; 0.2468837 0.1989755 0.1377100 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= 1177 RedAO= T EigKep= 1.01D-06 NBF= 1177 NBsUse= 1172 1.00D-06 EigRej= 9.10D-07 NBFU= 1172 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= 1302 1299 1302 1302 1302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55972869896 -1782.62459765736 -0.064868958397 -1782.62442648579 0.000171171572 -1782.62497060893 -0.000544123149 -1782.62500447422 -0.000033865284 -1782.62500848977 -0.000004015548 -1782.62500902947 -0.000000539705 -1782.62500905285 -0.000000023374 -1782.62500906441 -0.000000011563 -1782.62500906486 -0.000000000451 -1782.62500906528 -0.000000000416 -1782.62500906479 0.000000000486 -1782.62500906 12 1.776415094431e+03 -9.279387627760e+03 3.174485865391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321107880 LenY= 11319361518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.77371 0.77930 0.78639 0.78923 0.79018 0.79749 0.80428 0.80699 0.81037 0.81373 0.81683 0.82116 0.82763 0.82948 0.83310 0.83609 0.83669 0.84148 0.84886 0.85351 0.85781 0.86226 0.86629 0.86789 0.87771 0.88145 0.88638 0.88899 0.89850 0.89967 0.90472 0.90861 0.91232 0.91854 0.92017 0.92439 0.93587 0.94175 0.94389 0.95137 0.95397 0.96082 0.96501 0.97052 0.97770 0.98361 0.98793 0.99199 1.00356 1.00901 1.01004 1.01266 1.01441 1.02532 1.02742 1.03085 1.03801 1.03900 1.04131 1.04527 1.04685 1.05382 1.05754 1.06184 1.06734 1.07664 1.08278 1.08482 1.08801 1.09282 1.09759 1.10030 1.10103 1.10788 1.11378 1.12023 1.12171 1.12396 1.12671 1.13406 1.13704 1.14765 1.14798 1.15369 1.15824 1.16042 1.16766 1.17425 1.18037 1.18054 1.18295 1.18740 1.19061 1.19681 1.20056 1.20239 1.20494 1.20922 1.21616 1.21838 1.22226 1.22488 1.23082 1.23707 1.24147 1.24635 1.24856 1.25101 1.25478 1.25859 1.26516 1.26894 1.27049 1.27179 1.27694 1.28246 1.28688 1.28898 1.29601 1.29925 1.30304 1.30555 1.31211 1.31809 1.31885 1.32354 1.33077 1.33371 1.34035 1.34177 1.34943 1.35414 1.36141 1.36526 1.36761 1.36954 1.37371 1.37963 1.38404 1.38745 1.39250 1.40127 1.40406 1.41174 1.41527 1.42015 1.42170 1.42761 1.43491 1.43888 1.44013 1.44716 1.45245 1.45361 1.45797 1.46241 1.46422 1.46965 1.47072 1.47573 1.48214 1.48707 1.49085 1.49821 1.50636 1.50777 1.50912 1.51407 1.51966 1.52234 1.52964 1.53093 1.53497 1.54265 1.54479 1.54648 1.55415 1.55621 1.56316 1.56675 1.57033 1.57618 1.57813 1.58307 1.58629 1.58914 1.58962 1.60167 1.60580 1.60935 1.61674 1.61796 1.62150 1.62783 1.64392 1.64905 1.65860 1.66297 1.67599 1.68102 1.68532 1.68643 1.69544 1.69837 1.70372 1.71785 1.72321 1.72759 1.73424 1.73733 1.74058 1.74860 1.75260 1.75973 1.76169 1.77264 1.78457 1.79748 1.80330 1.80695 1.81400 1.82220 1.82473 1.83229 1.83818 1.84408 1.84901 1.85593 1.86051 1.86943 1.87542 1.88167 1.89042 1.89348 1.89745 1.90199 1.90678 1.91177 1.91962 1.92743 1.93072 1.94038 1.95022 1.96080 1.96479 1.97622 1.98033 1.98716 1.99857 2.01063 2.02721 2.03041 2.03333 2.04429 2.04925 2.05627 2.05884 2.06477 2.07458 2.07790 2.08010 2.09238 2.09976 2.10577 2.11204 2.11592 2.12698 2.13059 2.13683 2.14176 2.14622 2.15097 2.16197 2.16517 2.17028 2.17169 2.18420 2.18859 2.19598 2.20486 2.21042 2.22183 2.22552 2.23413 2.24180 2.24314 2.24912 2.25564 2.26187 2.27402 2.28506 2.29804 2.30708 2.30899 2.32599 2.32738 2.34704 2.35050 2.35366 2.36493 2.36931 2.38177 2.39115 2.39890 2.40810 2.41983 2.42766 2.43468 2.44879 2.46261 2.48257 2.48832 2.50889 2.51435 2.52124 2.52714 2.53052 2.53319 2.54111 2.54970 2.56015 2.57360 2.57924 2.59240 2.60107 2.60761 2.61582 2.63587 2.65947 2.69854 2.70224 2.71281 2.72774 2.73927 2.76166 2.77966 2.78830 2.79954 2.80467 2.80526 2.82602 2.83690 2.84376 2.85369 2.86377 2.86918 2.87042 2.87626 2.87999 2.88710 2.89138 2.89679 2.90232 2.90593 2.90793 2.91259 2.92830 2.93220 2.93852 2.94475 2.95105 2.95160 2.95501 2.96470 2.96818 2.97464 2.98253 2.99327 2.99778 3.00123 3.00487 3.00853 3.01594 3.02155 3.03602 3.03666 3.04679 3.04889 3.05605 3.06599 3.07076 3.08448 3.08717 3.09371 3.09823 3.10763 3.11712 3.12885 3.13327 3.14082 3.14702 3.14816 3.14993 3.15374 3.16277 3.16766 3.17402 3.18300 3.19240 3.19474 3.19938 3.20981 3.21077 3.21547 3.22930 3.23525 3.24044 3.24394 3.24885 3.26052 3.26945 3.27401 3.27736 3.28070 3.29138 3.29467 3.29635 3.30227 3.30624 3.30874 3.31205 3.32073 3.32233 3.33099 3.33140 3.34046 3.34879 3.35912 3.36343 3.37125 3.37737 3.38475 3.38773 3.40129 3.40633 3.40794 3.42110 3.42671 3.43323 3.44165 3.44338 3.45554 3.46069 3.46926 3.47317 3.48498 3.49142 3.49635 3.50266 3.50605 3.50817 3.51635 3.52147 3.53865 3.54343 3.54779 3.56095 3.57289 3.57874 3.58733 3.59053 3.60256 3.60800 3.61847 3.62224 3.64285 3.64329 3.65606 3.66308 3.66813 3.67614 3.67736 3.70530 3.71384 3.72072 3.73982 3.74971 3.75599 3.77625 3.78287 3.78398 3.79948 3.82024 3.82592 3.83240 3.84342 3.85516 3.85685 3.86711 3.87682 3.88374 3.88695 3.89262 3.91313 3.91806 3.92996 3.94071 3.94288 3.94586 3.95732 3.96403 3.96499 3.98046 3.98714 3.99411 3.99892 4.00941 4.01478 4.02924 4.04413 4.05480 4.06378 4.09053 4.09348 4.10135 4.11501 4.12170 4.13619 4.15225 4.15513 4.17533 4.17909 4.19502 4.23007 4.23362 4.24873 4.25443 4.27502 4.27960 4.28316 4.28934 4.29886 4.30310 4.32443 4.33113 4.33860 4.35004 4.35631 4.36492 4.37530 4.37688 4.37956 4.38500 4.39264 4.39903 4.40190 4.40371 4.40993 4.41022 4.41347 4.41884 4.42880 4.43795 4.44839 4.45521 4.46276 4.46572 4.46788 4.47839 4.48561 4.49522 4.50517 4.51480 4.52035 4.52870 4.53187 4.53821 4.54287 4.55354 4.56020 4.56799 4.57454 4.58201 4.58697 4.60102 4.60511 4.61074 4.61677 4.62827 4.63894 4.64128 4.64676 4.65449 4.66339 4.66583 4.67067 4.67624 4.68803 4.69068 4.71114 4.72918 4.73689 4.73938 4.75878 4.76073 4.77686 4.78575 4.78973 4.80437 4.80787 4.81885 4.82544 4.82647 4.84491 4.85831 4.87175 4.88635 4.90452 4.92493 4.92686 4.94011 4.95998 4.97783 5.00558 5.01823 5.03074 5.04699 5.08402 5.09444 5.12773 5.13493 5.14222 5.16315 5.17766 5.20255 5.24207 5.25422 5.32011 5.33863 5.36804 5.38903 5.39869 5.42048 5.44537 5.46121 5.48159 5.48281 5.48880 5.50303 5.51944 5.54488 5.57395 5.59393 5.60621 5.68384 5.73265 5.76046 5.76907 5.78565 5.81305 5.82702 5.83234 5.84074 5.84132 5.84805 5.85285 5.85823 5.86776 5.89166 5.89862 5.90826 5.91476 5.91777 5.95103 5.96476 5.98008 6.00612 6.05232 6.06670 6.11754 6.20264 6.27937 6.59220 6.72650 6.89681 7.02052 7.13731 7.14928 7.18236 7.18768 7.19747 7.21446 7.22148 7.23336 7.24785 7.26052 7.27476 7.27939 7.28544 7.28648 7.28822 7.30558 7.32263 7.32775 7.32863 7.33548 7.34123 7.35076 7.36399 7.36646 7.37398 7.39503 7.40482 7.41801 7.45775 7.46821 7.48326 7.49933 7.51918 7.52221 7.54759 7.56215 7.56731 7.57410 7.59820 7.61042 7.61721 7.63339 7.66083 7.66561 7.67480 7.69455 7.70466 7.71277 7.72704 7.76041 7.77211 7.79333 7.80447 7.82576 7.83692 7.85850 7.86974 7.89045 7.90016 7.91127 7.92151 7.96923 7.98154 7.98471 7.99212 8.00216 8.02264 8.03046 8.03538 8.04324 8.07948 8.10956 8.14714 8.15490 8.20475 8.27094 8.29247 8.29740 8.32946 8.33868 8.35102 8.36047 8.38479 8.41138 8.43705 8.45106 8.49131 8.60937 8.64833 8.65660 8.68597 8.71818 8.72967 8.76945 8.94404 9.39545 10.14233 10.21329 10.45239 10.50993 10.53258 10.85635 10.86557 10.98939 11.09464 11.48634 11.93289 14.45586 14.49270 14.67766 14.83835 15.10756 17.64329 17.93193 17.96492 24.08774 24.27076 24.30708 24.33816 24.41007 24.41550 24.42250 24.45736 24.46098 24.52264 24.53285 24.95510 25.00797 25.14755 25.18685 25.35221 25.43557 25.55773 25.78609 26.36645 27.21937 28.56050 36.11386 36.30107 50.46099 189.69007 216.16784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.968353 -0.406974 -0.888656 0.038804 -0.545947 -0.381864 -0.660555 0.970956 -0.384080 -0.615562 -0.496795 -0.417891 -0.237110 -0.293226 -0.526046 -0.557296 0.756064 -0.270382 -0.623197 0.027851 -0.224632 0.774323 1.885871 -0.484400 0.154231 0.166018 0.159307 0.164476 0.262058 0.157426 0.196842 0.165469 0.152497 0.172477 0.347716 0.186525 0.172832 0.186985 0.162336 0.175665 0.208652 0.173315 0.157242 0.155738 0.140243 0.153592 0.192908 0.161308 0.203238 -0.00000 -4.6825 -0.6884 3.1630 5.6925 -167.4784 -147.9311 -164.4977 -6.8247 5.6712 4.4975 -7.5094 12.0380 -4.5286 -6.8247 5.6712 4.4975 -39.2138 17.9653 4.1733 5.5349 7.9846 19.9661 -7.9229 -17.0535 15.1352 31.3090 -5861.8385 -4205.8053 -1419.4689 -35.1100 -11.9561 -92.6378 13.2039 -15.9279 12.3943 -1798.3064 -1232.0870 -1025.4715 43.9060 -20.9422 -15.9911 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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) GINC-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Pyridaben CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.6250091 RMSD=4.506e-09 Dipole=1.312115,0.8281653,-1.6150336 Quadrupole=-2.3020426,7.7215567,-5.4195141,-5.7805327,5.9515139,-0.1623988 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.4679124878 -2.4815567649 2.1858489314 0 -0.1647583989 -3.4536619824 -0.7301598631 0 -2.440393726 0.2778769299 2.0327713264 0 -1.998149011 0.653714832 -0.2029286766 0 -1.5682218449 0.2260348416 -1.3960570074 0 2.9649819469 2.4726628446 -0.5276475508 0 -2.432061985 2.1184233654 -0.1426059311 0 2.6003441124 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