Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Pyridaben CONF192 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:-1.5844,-1.7487,2.4498;.2275,-.4957,.2418;-4.4058,-1.1263,2.1134;-4.2175,.1039,.1825;-3.4713,.6128,-.7781;6.6493,.4841,-.8421;-5.6922,.391,.0822;5.129,.4555,-.9493;7.0548,.3558,.6314;7.3072,-.6517,-1.6224;7.1689,1.8156,-1.3975;-6.1502,1.1804,1.3085;-6.4646,-.9184,-.0737;-5.9612,1.2469,-1.1516;4.4382,-.5038,-1.6854;4.3703,1.4288,-.2918;2.3095,.4834,-1.1153;3.0504,-.4935,-1.7651;2.9891,1.4431,-.369;-3.7072,-.65,1.226;.8131,.4927,-1.1796;-1.4966,-.2832,.2103;-2.276,-.8246,1.1847;-2.1927,.447,-.7917;8.1424,.3703,.7281;6.6619,1.1732,1.2375;6.6949,-.581,1.0609;8.3913,-.5881,-1.5155;7.0017,-1.6342,-1.258;7.0828,-.6026,-2.6895;8.2585,1.8528,-1.3359;6.8905,1.9432,-2.4453;6.7815,2.6713,-.8428;-7.2005,1.4439,1.1803;-5.5877,2.1098,1.405;-6.0641,.6251,2.2377;-7.5202,-.6851,-.216;-6.388,-1.5722,.7902;-6.1277,-1.466,-.9549;-5.6839,.7506,-2.0799;-5.4621,2.2137,-1.1108;-7.0348,1.4332,-1.1857;4.9737,-1.2797,-2.2151;4.8622,2.1964,.293;2.5442,-1.2541,-2.348;2.4307,2.2127,.151;.4283,1.5084,-1.0934;.451,.0496,-2.1066;-1.6822,.9028,-1.6266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476380/Gau-265092.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476380/" 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 CONF192 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 1.7125 1.8276 1.7374 1.2257 1.3185 1.5058 1.3848 1.2893 1.5243 1.5337 1.5271 1.5335 1.5287 1.5282 1.5255 1.3926 1.3984 1.092 1.0908 1.0916 1.0911 1.0915 1.0916 1.092 1.0916 1.0909 1.0904 1.0907 1.0858 1.0904 1.0861 1.0908 1.0886 1.0888 1.0901 1.3902 1.0814 1.3835 1.0831 1.3877 1.3927 1.4978 1.0837 1.0837 1.4424 1.0896 1.0894 1.3602 1.422 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 103.7536 115.6055 123.4071 120.9874 121.2837 109.252 112.3231 109.1955 108.3511 109.3316 108.3433 109.7813 109.7799 109.4839 111.8945 107.8324 108.0083 123.0163 119.6701 117.3132 110.3222 112.0802 111.2618 107.4308 107.7553 107.8044 109.5525 112.2246 112.178 107.3224 107.3066 108.0227 110.3203 111.2681 112.1244 107.7358 107.4008 107.8017 108.6054 110.8864 113.4934 107.532 107.4916 108.612 108.6163 113.5179 110.8834 107.508 107.516 108.578 112.8872 112.7754 107.147 108.6609 107.5854 107.5127 121.364 120.5011 118.1347 121.5113 120.0512 118.4375 118.3939 121.173 120.414 120.7536 119.4663 119.7786 120.6599 119.6691 119.6697 123.1701 122.628 114.2015 106.4618 109.2329 109.592 110.809 111.4781 109.2108 120.4651 124.1527 115.3817 116.4202 120.8309 122.7461 122.9624 115.0133 122.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 173.5181 53.8202 -65.7894 -176.2902 3.44 179.2163 -0.8621 -118.7691 117.8315 -0.5756 61.3073 -62.0921 179.5008 -179.6484 0.5928 0.2691 -179.4897 -0.0725 179.7351 -120.4947 59.7489 -0.2357 -179.992 119.9753 -59.7811 179.774 -60.5592 60.2324 57.1084 176.7752 -62.4332 -60.7801 58.8867 179.6784 179.9735 -60.9198 60.9161 -59.2471 59.8596 -178.3045 59.2701 178.3768 -59.7873 -179.5997 -60.0797 60.7436 60.9195 -179.5604 -58.7372 -56.9739 62.5462 -176.6305 175.6921 57.7445 -64.8269 -62.1587 179.8936 57.3222 56.48 -61.4676 175.961 -176.0006 64.4747 -58.0676 61.8494 -57.6753 179.7824 -56.6849 -176.2096 61.2481 61.8768 -61.7597 -179.8646 -178.722 57.6414 -60.4635 -57.6262 178.7373 60.6324 -179.6764 0.1647 0.0854 179.9264 179.6576 -0.2091 -0.1125 -179.9792 0.3531 179.9057 -179.4916 0.061 -0.297 -179.8733 179.5718 -0.0045 -0.749 179.6998 -179.1656 1.2832 0.7215 -179.7022 179.1506 -1.2731 90.5478 -150.7827 -28.9251 -87.837 30.8325 152.6901 0.2403 -179.1617 -179.9995 0.5985 -1.0254 178.3509 179.2217 -1.402 -178.5731 1.6325 1.1695 -178.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2278.2360214846 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= 1.00D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 7.82D-07 NBFU= 691 Berny optimization. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00326 0.00335 0.00358 0.00391 0.00405 0.00433 0.00467 0.00589 0.00843 0.01458 0.01498 0.01638 0.01766 0.01828 0.01959 0.02102 0.02195 0.02205 0.02218 0.02220 0.02235 0.02253 0.02266 0.02404 0.02463 0.02667 0.04737 0.04905 0.05098 0.05287 0.05355 0.05405 0.05421 0.05438 0.05444 0.05458 0.05606 0.05608 0.05703 0.05722 0.05841 0.05881 0.05950 0.06012 0.06504 0.06667 0.07014 0.11001 0.13278 0.14730 0.14863 0.15358 0.15693 0.15918 0.15964 0.15982 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16029 0.16058 0.16083 0.16180 0.16509 0.19385 0.20274 0.21951 0.22030 0.22997 0.23234 0.24255 0.24543 0.24929 0.24994 0.25064 0.25108 0.25417 0.25756 0.28673 0.29129 0.29339 0.29574 0.29654 0.29730 0.30099 0.30259 0.31544 0.33244 0.33551 0.34547 0.34580 0.34617 0.34627 0.34635 0.34642 0.34661 0.34693 0.34718 0.34727 0.34768 0.34770 0.34830 0.34844 0.34879 0.34891 0.34961 0.34974 0.35201 0.35546 0.35553 0.35584 0.35697 0.35856 0.35903 0.37312 0.38707 0.40908 0.42436 0.42940 0.43340 0.46411 0.46946 0.47485 0.48365 0.51453 0.53142 0.59895 0.67817 0.91964 -3.84373671e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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2.04621 1.91967 1.95004 1.93361 1.88298 1.88790 1.88774 1.90851 1.95051 1.95081 1.88059 1.88025 1.89054 1.91986 1.93367 1.94975 1.88776 1.88324 1.88766 1.89412 1.92557 1.96088 1.88815 1.89133 1.90212 1.89411 1.96054 1.92552 1.89162 1.88821 1.90220 1.95671 1.95663 1.86912 1.89900 1.89006 1.88994 2.11812 2.10287 2.06220 2.12219 2.09122 2.06978 2.06487 2.11026 2.10788 2.10924 2.08699 2.08695 2.10573 2.09084 2.08661 2.13442 2.15309 1.99567 1.86966 1.88977 1.89101 1.94376 1.94419 1.92311 2.11522 2.15337 2.01460 2.02472 2.11703 2.14144 2.15792 2.00335 2.12192 3.13299 1.03480 -1.05082 -3.13603 0.00580 3.13935 -0.00257 -2.07304 2.06985 -0.00186 1.06887 -1.07143 3.14005 -3.13749 0.00458 0.00376 -3.13736 -0.00107 3.14102 -2.10715 1.03671 -0.00854 3.13532 2.09049 -1.04884 3.14019 -1.05229 1.05387 0.99798 3.08868 -1.08834 -1.05718 1.03352 3.13968 -3.13913 -1.05849 1.06365 -1.03055 1.05009 -3.11095 1.03520 3.11585 -1.04519 -3.14125 -1.05494 1.05097 1.05615 -3.14072 -1.03482 -0.99882 1.08750 -3.08978 3.07694 1.01108 -1.11525 -1.10056 3.11676 0.99043 0.99617 -1.06970 3.08716 -3.07874 1.11331 -1.01284 1.09899 -0.99214 -3.11829 -0.99760 -3.08873 1.06831 1.07093 -1.07098 -3.14152 -3.13825 1.00302 -1.06752 -1.00369 3.13758 1.06704 3.14125 -0.00106 -0.00255 3.13833 -3.14153 0.00128 0.00219 -3.13818 0.00478 -3.14124 -3.13612 0.00105 -0.00402 -3.14150 3.13636 -0.00111 -0.00636 3.13966 -3.12829 0.01773 0.00599 -3.13972 3.12794 -0.01776 1.57940 -2.64039 -0.48573 -1.54204 0.52135 2.67601 -0.00235 3.13874 3.13876 -0.00333 -0.00006 -3.14112 3.14131 0.00025 -3.13968 0.00139 0.00214 -3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001699 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.887598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 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 1.7433 1.8596 1.7628 1.2383 1.3354 1.5278 1.4014 1.3023 1.5361 1.5449 1.5376 1.5449 1.5364 1.5363 1.5319 1.4 1.4053 1.0944 1.0926 1.0941 1.0934 1.0936 1.0936 1.0944 1.0941 1.0927 1.0925 1.0931 1.0878 1.0925 1.0878 1.0931 1.0905 1.0905 1.0923 1.3959 1.0819 1.3903 1.0836 1.3953 1.3997 1.503 1.0853 1.0853 1.4474 1.0894 1.0893 1.3724 1.4276 1.0802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 49 104.0451 115.8153 123.4932 120.6915 120.3985 109.2793 112.407 109.2706 108.2792 109.2522 108.3021 108.8988 108.9228 109.5177 112.1814 108.6385 108.6523 123.013 119.7474 117.2394 109.987 111.7311 110.7874 107.8864 108.169 108.16 109.3492 111.7539 111.7746 107.7521 107.7289 108.3207 110.0005 110.7913 111.7089 108.1615 107.9036 108.1556 108.5244 110.3262 112.3491 108.1843 108.3669 108.9838 108.5233 112.3301 110.3233 108.3834 108.1875 108.988 112.1099 112.1057 107.092 108.8047 108.2937 108.2874 121.3596 120.486 118.1544 121.5919 119.8182 118.5898 118.3088 120.9101 120.7714 120.8501 119.5753 119.5742 120.6491 119.797 119.5535 122.2929 123.3625 114.3446 107.1258 108.2764 108.3438 111.3688 111.3963 110.1842 121.1943 123.3775 115.4282 116.0082 121.2971 122.6947 123.6403 114.7851 121.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 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 5 179.5109 59.2927 -60.201 -179.7132 0.2935 179.8679 -0.1508 -118.7846 118.585 -0.1153 61.2335 -61.3969 179.9029 -179.7588 0.262 0.2216 -179.7576 -0.0569 179.9666 -120.7482 59.3903 -0.507 179.6315 119.7571 -60.1043 179.925 -60.2875 60.3885 57.1847 176.9723 -62.3518 -60.5689 59.2186 179.8946 -179.8515 -60.6386 60.9515 -59.0337 60.1792 -178.2307 59.326 178.5389 -59.871 -179.974 -60.4357 60.2223 60.5145 -179.9472 -59.2892 -57.2247 62.3136 -177.0284 176.291 57.925 -63.903 -63.0618 178.5722 56.7443 57.0718 -61.2942 176.8778 -176.4031 63.7827 -58.0355 62.9635 -56.8506 -178.6689 -57.162 -176.9762 61.2055 61.3617 -61.3591 -179.9937 -179.8077 57.4715 -61.1631 -57.5061 179.7732 61.1386 179.9903 -0.0509 -0.145 179.8138 -180.0078 0.0681 0.1228 -179.8013 0.2741 -179.9821 -179.6857 0.0581 -0.2277 -179.9909 179.6974 -0.0658 -0.3648 179.8914 -179.2421 1.0141 0.3418 -179.8944 179.2207 -1.0155 90.5134 -151.2614 -27.809 -88.3362 29.889 153.3415 -0.1398 179.8336 179.8391 -0.1875 -0.0101 -179.9821 179.9837 0.0117 -179.8852 0.0897 0.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0543333060 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:-1.5844,-1.7487,2.4498;.2275,-.4957,.2418;-4.4058,-1.1263,2.1134;-4.2175,.1039,.1825;-3.4713,.6128,-.7781;6.6492,.4841,-.8421;-5.6923,.391,.0822;5.129,.4555,-.9493;7.0548,.3558,.6314;7.3072,-.6517,-1.6224;7.1689,1.8156,-1.3975;-6.1502,1.1804,1.3085;-6.4646,-.9184,-.0737;-5.9612,1.2469,-1.1516;4.4382,-.5038,-1.6854;4.3703,1.4288,-.2918;2.3095,.4835,-1.1153;3.0504,-.4935,-1.7651;2.9891,1.4431,-.369;-3.7072,-.65,1.226;.8131,.4927,-1.1796;-1.4966,-.2832,.2103;-2.276,-.8246,1.1847;-2.1927,.447,-.7917;8.1424,.3703,.7281;6.6619,1.1732,1.2375;6.6949,-.581,1.0609;8.3913,-.5881,-1.5155;7.0017,-1.6342,-1.258;7.0828,-.6025,-2.6895;8.2585,1.8528,-1.336;6.8905,1.9432,-2.4453;6.7815,2.6713,-.8428;-7.2005,1.4439,1.1803;-5.5876,2.1098,1.405;-6.0641,.6251,2.2377;-7.5201,-.6851,-.216;-6.388,-1.5722,.7902;-6.1277,-1.466,-.9549;-5.6839,.7506,-2.0799;-5.4621,2.2137,-1.1108;-7.0348,1.4332,-1.1857;4.9737,-1.2797,-2.2151;4.8622,2.1964,.293;2.5442,-1.2541,-2.348;2.4307,2.2127,.151;.4283,1.5084,-1.0934;.451,.0496,-2.1066;-1.6822,.9028,-1.6266; 0.000000 3.118983 0.000000 2.908784 5.036637 0.000000 3.937771 4.485603 2.297214 0.000000 4.422246 3.993707 3.501188 1.318513 0.000000 9.144064 6.585868 11.556019 10.921521 10.121532 0.000000 5.201786 5.987907 2.843035 1.505817 2.392083 12.376409 0.000000 7.841035 5.133085 10.138772 9.421337 8.603445 1.524254 10.870530 0.000000 9.075775 6.891181 11.650605 11.283970 10.623084 1.533650 12.758884 2.493392 0.000000 9.841075 7.322732 12.303507 11.689616 10.885209 1.527059 13.152165 2.534454 2.481670 0.000000 10.204191 7.497501 12.448058 11.622201 10.725834 1.533464 13.024139 2.492368 2.502129 2.481396 0.000000 5.543365 6.679965 3.001893 2.482400 3.442789 12.997517 1.528651 11.525806 13.247980 13.894214 13.606034 0.000000 5.556424 6.712830 3.010849 2.481978 3.435213 13.210977 1.528163 11.707531 13.597548 13.861191 13.967789 2.532640 0.000000 6.410981 6.578655 4.325671 2.475273 2.596468 12.637341 1.525491 11.120335 13.167749 13.411902 13.144760 2.468226 2.470589 0.000000 7.410833 4.630782 9.645421 8.875740 8.039262 2.564319 10.322362 1.392566 3.598984 2.873515 3.594330 11.131669 11.029067 10.559303 0.000000 7.285007 4.599077 9.451632 8.702318 7.898906 2.527628 10.122854 1.398355 3.034810 3.837276 3.033846 10.644422 11.088375 10.368867 2.383630 0.000000 5.731858 2.671157 7.623016 6.665541 5.792035 4.348335 8.091383 2.824555 5.058125 5.150057 5.046586 8.827615 8.946209 8.305996 2.414769 2.412206 0.000000 6.389165 3.463568 8.428366 7.547940 6.688043 3.841815 8.979331 2.426303 4.743384 4.262177 4.735971 9.843757 9.673463 9.198646 1.390161 2.758306 1.387687 0.000000 6.248940 3.429028 8.212644 7.350629 6.526313 3.813189 8.756476 2.427270 4.325829 4.960426 4.320602 9.295648 9.748614 8.986614 2.761037 1.383464 1.392723 2.388186 0.000000 2.685397 4.058871 1.225675 1.384788 2.380482 10.621648 2.516405 9.166973 10.825209 11.376809 11.456518 3.053699 3.060127 3.785730 8.651329 8.477718 6.554931 7.391641 7.194800 0.000000 4.893280 1.827631 6.379787 5.226194 4.304825 5.845892 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9.813709 9.537041 8.747997 8.293673 9.885952 4.941772 2.448183 4.287126 0.000000 5.334958 2.432197 6.511131 5.140009 4.114311 6.354761 6.483560 4.850985 6.987648 7.280281 6.814954 7.179305 7.495036 6.551383 4.550008 4.052789 2.153865 3.382198 2.683995 5.329277 1.089400 3.016603 4.338722 2.924878 8.053954 6.700381 6.981961 8.297560 7.322377 7.211010 7.903057 6.682486 6.514616 8.139170 6.713799 7.484604 8.425092 7.794753 7.276091 6.354779 6.096443 7.626189 5.472469 4.730088 3.707352 2.482615 0.000000 5.343086 2.433064 6.522831 5.154106 4.127116 6.368053 6.499516 4.851433 7.185079 6.939566 7.024333 7.505411 7.200859 6.568086 4.053717 4.551035 2.154135 2.676467 3.391376 5.341527 1.089308 3.025626 4.349116 2.935236 8.234158 7.166668 7.049032 8.020593 6.832922 6.718998 8.093051 6.765081 7.000475 8.436436 7.280991 7.805790 8.161689 7.503437 6.740172 6.116999 6.366939 7.643487 4.719350 5.482350 2.468627 3.718884 1.786700 0.000000 4.908995 3.013913 5.082215 3.233571 2.010467 8.415616 4.435480 6.882914 9.090242 9.144678 8.961633 5.388843 5.388079 4.380729 6.272287 6.267066 4.053174 4.914431 4.915320 3.845621 2.568528 2.195324 3.366442 1.080156 10.167604 8.884681 8.956113 10.210640 9.054122 8.967990 10.051697 8.730929 8.748724 6.265580 5.108696 5.848877 6.265537 5.846729 5.107883 4.083251 4.084434 5.461984 7.005049 7.008297 4.745162 4.744375 2.299024 2.305360 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:2.1488,2.8713,-.0134;-.0883,.5959,-.0328;4.8774,1.7733,.0042;4.3159,-.4709,.0048;3.3941,-1.4371,-.0047;-6.7143,.0069,.0183;5.7702,-.9388,.0217;-5.2051,-.2756,-.0285;-6.9604,1.3435,.7528;-7.3358,.106,-1.3846;-7.4229,-1.1329,.7835;6.4438,-.4238,1.3029;6.4718,-.4307,-1.2471;5.815,-2.4701,.0265;-4.4954,-.4334,-1.225;-4.4794,-.3887,1.1695;-2.4142,-.8018,-.0307;-3.1231,-.6892,-1.2273;-3.1127,-.6439,1.1719;4.0041,.8954,-.0004;-.9336,-1.0605,-.0318;1.6293,.1996,-.0195;2.5858,1.1838,-.0111;2.1266,-1.1385,-.0167;-8.0331,1.557,.7917;-6.5863,1.316,1.7791;-6.4668,2.1695,.232;-8.4061,.3099,-1.293;-6.8908,.9164,-1.9687;-7.221,-.8255,-1.9459;-8.5001,-.9436,.8236;-7.2638,-2.0933,.2843;-7.0584,-1.2182,1.81;7.4625,-.8166,1.3414;5.9065,-.7821,2.1848;6.4938,.6623,1.3359;7.4916,-.8223,-1.2602;6.5207,.6552,-1.2856;5.9549,-.7953,-2.1387;5.3526,-2.8971,-.864;5.3335,-2.892,.9094;6.868,-2.7604,.0387;-5.0025,-.3597,-2.1778;-4.9877,-.2772,2.12;-2.6015,-.8062,-2.1718;-2.581,-.7257,2.1145;-.6245,-1.6013,.8619;-.6257,-1.6031,-.9248;1.4611,-1.9892,-.0243; 0.6004288 0.0646286 0.0611836 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= 697 697 697 697 697 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= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 -1.81627238e+00 -2.80442733e+00 -8.94658443e-02 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 0.004927715 -0.008410249 0.012280691 0.007302390 -0.004226325 0.004059115 -0.014514688 -0.006655202 0.012531815 -0.005799184 -0.000557209 0.002475948 -0.004833896 0.008697353 -0.012864569 0.000117906 -0.000736887 -0.000325687 -0.005804691 0.001833300 -0.001276238 0.000710331 0.000107419 0.000168403 0.001971498 -0.000030961 0.005555874 0.003236741 -0.003899987 -0.002682982 0.002556301 0.005283396 -0.001678902 -0.002025175 0.002491048 0.004850948 -0.003129735 -0.005001437 -0.000222200 -0.002890844 0.003376306 -0.004510238 0.002043999 -0.004213531 -0.002883724 0.001516448 0.003962633 0.003086957 -0.002486395 0.000796021 -0.001030358 -0.001344652 -0.003522395 -0.003187385 -0.001601946 0.004009209 0.002287714 0.011813870 -0.000031063 -0.002781284 0.000490828 0.004459813 -0.006426410 -0.000352405 0.002636417 -0.004274921 -0.006266054 0.001802410 -0.001226763 0.010293139 0.000405530 -0.002786623 0.001877458 0.000070771 -0.000339963 -0.000763128 0.001144652 0.000341834 -0.000939205 -0.001699397 0.000096599 0.001710079 0.000385115 0.000387221 -0.000895296 -0.001091849 0.000892870 -0.000697300 0.000509962 -0.001394272 0.001854295 -0.000411431 0.000310144 -0.000838523 -0.000394567 -0.001712179 -0.000893027 0.000691522 0.000954221 -0.001493853 0.000171831 -0.000691249 0.001766402 0.001080574 -0.000357907 0.001411996 -0.002107066 0.000705449 -0.001451197 0.000851826 -0.000188697 0.001799699 0.000005179 0.002091191 0.001516401 -0.000391546 -0.001349628 0.001228456 -0.001175117 -0.000463251 0.001547515 0.000567632 0.000640313 -0.001782104 0.000012809 0.000263745 0.000115058 -0.000255923 -0.000148082 0.000471411 0.000255556 0.000111019 -0.000855362 -0.000689608 -0.000574632 -0.000825693 0.000695213 0.000504990 -0.000343139 0.000212077 0.000999202 -0.000192800 -0.001040685 0.000004807 0.000740354 0.000026860 -0.000222925 0.014514688 0.003578031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1782.55018724849 -1782.55019980031 -0.000012551815 -1782.55019989342 -0.000000093109 -1782.55019992126 -0.000000027840 -1782.55019992860 -0.000000007343 -1782.55019992919 -0.000000000588 -1782.55019992926 -0.000000000070 -1782.55019992929 -0.000000000027 -1782.55019992932 -0.000000000036 -1782.55019993 9 1.776648290537e+03 -8.702313827597e+03 2.885614550727e+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) PT55516.100S Thu Sep 5 22:28:20 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 0.278385 -0.656344 -0.397563 0.319780 0.121569 0.413611 -0.402652 0.752685 -0.614354 -0.581724 -0.622093 -0.344229 -0.337001 -0.475756 -0.438368 -0.375399 0.406293 -0.410271 -0.540809 -0.779427 -0.377601 -0.075734 1.080850 -0.142761 0.150748 0.153951 0.149107 0.159436 0.152825 0.151327 0.150979 0.149179 0.153697 0.167510 0.161893 0.171351 0.167353 0.171401 0.161529 0.163401 0.164583 0.176586 0.160462 0.158297 0.150973 0.153153 0.243635 0.243722 0.211812 -0.00000 -101.57244 -88.87524 -19.10340 -14.41104 -14.37410 -10.29864 -10.25671 -10.24799 -10.23197 -10.22851 -10.21155 -10.18856 -10.18526 -10.18219 -10.17562 -10.17544 -10.17148 -10.17147 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2.25436 2.27786 2.28487 2.29486 2.31857 2.32883 2.33221 2.34605 2.38009 2.39237 2.40375 2.41356 2.42297 2.42397 2.43258 2.43916 2.44258 2.45728 2.46329 2.46461 2.49720 2.50344 2.50667 2.52400 2.52954 2.53200 2.53269 2.53517 2.54007 2.54360 2.54845 2.55379 2.55567 2.55906 2.56919 2.57458 2.58070 2.59515 2.59905 2.60258 2.60656 2.60974 2.61074 2.62983 2.64313 2.65948 2.66251 2.66751 2.66874 2.68597 2.68971 2.70310 2.70680 2.71623 2.72214 2.74363 2.75730 2.76175 2.76409 2.77328 2.77674 2.78885 2.78898 2.79237 2.80288 2.81614 2.81799 2.83857 2.84756 2.85316 2.86137 2.86888 2.87548 2.89819 2.89914 2.91268 2.93461 2.93926 2.94967 2.95424 2.97184 2.97233 2.99594 3.00538 3.01214 3.02858 3.05918 3.06985 3.08986 3.11298 3.12555 3.14912 3.17563 3.18683 3.19623 3.20006 3.20825 3.22184 3.23638 3.24515 3.27875 3.28125 3.30715 3.33909 3.35312 3.39219 3.41331 3.45404 3.48283 3.50850 3.56058 3.56407 3.62455 3.64664 3.67854 3.73811 3.77484 3.77999 3.78195 3.78671 3.79490 3.80375 3.80840 3.81649 3.81807 3.82504 3.83143 3.84542 3.85291 3.85818 3.86545 3.87489 3.90399 4.00929 4.01442 4.04780 4.16136 4.17543 4.19869 4.25841 4.27988 4.28791 4.30529 4.30828 4.36096 4.45995 4.60205 4.85560 4.89145 5.08540 5.26051 5.51885 5.80638 7.99770 9.79514 17.33386 17.54331 17.61088 23.56055 23.61912 23.77287 23.82244 23.87550 23.88317 23.95715 23.96814 23.97911 23.97945 23.98232 23.98717 23.99077 24.00129 24.02193 24.03862 24.06656 24.10815 24.18959 25.85782 26.27830 26.65898 35.51039 35.60637 50.03970 189.18033 215.79202 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 0.307644 -0.653288 -0.396836 0.330152 0.106413 0.420500 -0.383287 0.726984 -0.612699 -0.582186 -0.617898 -0.343764 -0.340283 -0.479509 -0.455211 -0.373993 0.397510 -0.429415 -0.486013 -0.858987 -0.363963 -0.103920 1.082330 -0.117457 0.151728 0.154504 0.149799 0.160291 0.153347 0.152191 0.151906 0.149462 0.154269 0.167703 0.162109 0.172664 0.167549 0.172661 0.162035 0.165028 0.164912 0.178086 0.162335 0.160346 0.153520 0.155020 0.246180 0.243313 0.216216 -0.00000 -1.94372881e+00 -2.86021910e+00 3.42312771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9405 -7.2700 0.0870 8.7902 -150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058 8.7657 -13.4392 4.6736 -25.2226 -0.3094 0.2058 -70.1429 -5.6519 1.4942 -17.5129 -119.0256 3.9195 -2.7850 -4.0502 -2.0533 -1.3190 -19904.8945 -1857.1946 -772.6691 -827.1721 -14.3681 -81.7336 -0.3771 -9.8871 1.5136 -4161.0324 -3633.0648 -443.9908 6.2947 13.2975 9.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1782.5501999 4.119E-9 6.359E-6 11.408672,-1.9176892,-9.4909828,-8.8486787,12.9885829,8.3641536 C01 [X(C19H25Cl1N2O1S1)] 1.5235814 1.7276699 -2.5795277 0.000003578 -0.000001754 0.000008639 0.000002545 -0.000008803 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;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:-1.66,-1.6489,2.6204;.234,-.2784,.4486;-4.5134,-1.1562,2.1035;-4.2723,.1293,.1953;-3.496,.7088,-.7238;6.7096,.4261,-.9014;-5.7763,.3324,.0197;5.175,.4699,-.9539;7.1662,.2973,.5689;7.2895,-.7583,-1.6919;7.2777,1.7327,-1.4986;-6.326,1.0696,1.2505;-6.4437,-1.0366,-.1824;-6.0352,1.1917,-1.2218;4.4088,-.4667,-1.658;4.4829,1.4876,-.2755;2.3396,.6228,-1.0066;3.015,-.3942,-1.6822;3.0949,1.5639,-.2974;-3.7724,-.6246,1.2658;.8382,.6925,-1.0179;-1.5208,-.1315,.3652;-2.329,-.7237,1.303;-2.2003,.5952,-.6585;8.2589,.2636,.6197;6.828,1.1425,1.173;6.7754,-.6207,1.0178;8.3804,-.7431,-1.6191;6.9423,-1.7176,-1.2978;7.0257,-.7065,-2.752;8.3715,1.7139,-1.4675;6.9682,1.8498,-2.5414;6.9409,2.6111,-.9428;-7.3877,1.2704,1.0894;-5.8137,2.0265,1.3802;-6.222,.4862,2.1627;-7.5082,-.8793,-.3713;-6.3412,-1.679,.6894;-6.0144,-1.5437,-1.0504;-5.6685,.7177,-2.1328;-5.5871,2.1822,-1.136;-7.1174,1.3116,-1.3093;4.8877,-1.2705,-2.2013;5.0348,2.2366,.2801;2.4495,-1.1359,-2.2372;2.5902,2.3625,.2368;.4877,1.7189,-.916;.4263,.2425,-1.9203;-1.6613,1.0988,-1.4475; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Pyridaben CONF192 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:-1.66,-1.6489,2.6204;.234,-.2784,.4486;-4.5134,-1.1562,2.1035;-4.2723,.1293,.1953;-3.496,.7088,-.7238;6.7096,.4261,-.9014;-5.7763,.3324,.0197;5.175,.4699,-.9539;7.1662,.2973,.5689;7.2895,-.7583,-1.6919;7.2777,1.7327,-1.4986;-6.326,1.0696,1.2505;-6.4437,-1.0366,-.1824;-6.0352,1.1917,-1.2218;4.4088,-.4667,-1.658;4.4829,1.4876,-.2755;2.3396,.6228,-1.0066;3.015,-.3942,-1.6822;3.0949,1.5639,-.2974;-3.7724,-.6246,1.2658;.8382,.6925,-1.0179;-1.5208,-.1315,.3652;-2.329,-.7237,1.303;-2.2003,.5952,-.6585;8.2589,.2636,.6197;6.828,1.1425,1.173;6.7754,-.6207,1.0178;8.3804,-.7431,-1.6191;6.9423,-1.7176,-1.2978;7.0257,-.7065,-2.752;8.3715,1.7139,-1.4675;6.9682,1.8498,-2.5414;6.9409,2.6111,-.9428;-7.3877,1.2704,1.0894;-5.8137,2.0265,1.3802;-6.222,.4862,2.1627;-7.5082,-.8793,-.3713;-6.3412,-1.679,.6894;-6.0144,-1.5437,-1.0504;-5.6685,.7177,-2.1328;-5.5871,2.1822,-1.136;-7.1174,1.3116,-1.3093;4.8877,-1.2705,-2.2013;5.0348,2.2366,.2801;2.4495,-1.1359,-2.2372;2.5902,2.3625,.2368;.4877,1.7189,-.916;.4263,.2425,-1.9203;-1.6613,1.0988,-1.4475; Optimization Pyridaben CONF192 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 1.7433 1.8596 1.7628 1.2383 1.3354 1.5278 1.4014 1.3023 1.5361 1.5449 1.5376 1.5449 1.5364 1.5363 1.5319 1.4 1.4053 1.0944 1.0926 1.0941 1.0934 1.0936 1.0936 1.0944 1.0941 1.0927 1.0925 1.0931 1.0878 1.0925 1.0878 1.0931 1.0905 1.0905 1.0923 1.3959 1.0819 1.3903 1.0836 1.3953 1.3997 1.503 1.0853 1.0853 1.4474 1.0894 1.0893 1.3724 1.4276 1.0802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49 104.0451 115.8153 123.4932 120.6915 120.3985 109.2793 112.407 109.2706 108.2792 109.2522 108.3021 108.8988 108.9228 109.5177 112.1814 108.6385 108.6523 123.013 119.7474 117.2394 109.987 111.7311 110.7874 107.8864 108.169 108.16 109.3492 111.7539 111.7746 107.7521 107.7289 108.3207 110.0005 110.7913 111.7089 108.1615 107.9036 108.1556 108.5244 110.3262 112.3491 108.1843 108.3669 108.9838 108.5233 112.3301 110.3233 108.3834 108.1875 108.988 112.1099 112.1057 107.092 108.8047 108.2937 108.2874 121.3596 120.486 118.1544 121.5919 119.8182 118.5898 118.3088 120.9101 120.7714 120.8501 119.5753 119.5742 120.6491 119.797 119.5535 122.2929 123.3625 114.3446 107.1258 108.2764 108.3438 111.3688 111.3963 110.1842 121.1943 123.3775 115.4282 116.0082 121.2971 122.6947 123.6403 114.7851 121.5746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49 179.5109 59.2927 -60.201 -179.7132 0.2935 179.8679 -0.1508 -118.7846 118.585 -0.1153 61.2335 -61.3969 179.9029 -179.7588 0.262 0.2216 -179.7576 -0.0569 179.9666 -120.7482 59.3903 -0.507 179.6315 119.7571 -60.1043 179.925 -60.2875 60.3885 57.1847 176.9723 -62.3518 -60.5689 59.2186 179.8946 -179.8515 -60.6386 60.9515 -59.0337 60.1792 -178.2307 59.326 178.5389 -59.871 -179.974 -60.4357 60.2223 60.5145 -179.9472 -59.2892 -57.2247 62.3136 -177.0284 176.291 57.925 -63.903 -63.0618 178.5722 56.7443 57.0718 -61.2942 176.8778 -176.4031 63.7827 -58.0355 62.9635 -56.8506 -178.6689 -57.162 -176.9762 61.2055 61.3617 -61.3591 -179.9937 -179.8077 57.4715 -61.1631 -57.5061 179.7732 61.1386 179.9903 -0.0509 -0.145 179.8138 179.9922 0.0681 0.1228 -179.8013 0.2741 -179.9821 -179.6857 0.0581 -0.2277 -179.9909 179.6974 -0.0658 -0.3648 179.8914 -179.2421 1.0141 0.3418 -179.8944 179.2207 -1.0155 90.5134 -151.2614 -27.809 -88.3362 29.889 153.3415 -0.1398 179.8336 179.8391 -0.1875 -0.0101 -179.9821 179.9837 0.0117 -179.8852 0.0897 0.1211 -179.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00142 0.00245 0.00280 0.00288 0.00317 0.00372 0.00402 0.00687 0.00726 0.00963 0.01305 0.01496 0.01614 0.01633 0.01732 0.01787 0.02013 0.02224 0.02267 0.02333 0.02456 0.02553 0.02660 0.02784 0.02984 0.03493 0.04234 0.04401 0.04426 0.04495 0.04505 0.04545 0.04554 0.04571 0.04593 0.04628 0.04701 0.04732 0.04814 0.04847 0.05105 0.05213 0.05334 0.05921 0.06052 0.06065 0.06505 0.08688 0.11513 0.11776 0.11824 0.11832 0.12000 0.12047 0.12102 0.12334 0.12531 0.12752 0.12830 0.12881 0.13067 0.13283 0.13607 0.14146 0.14543 0.14588 0.14638 0.14650 0.14669 0.15137 0.15249 0.15522 0.15756 0.15977 0.16887 0.17191 0.17588 0.17929 0.18166 0.18368 0.19096 0.19359 0.19502 0.19802 0.19924 0.20835 0.21053 0.22997 0.23480 0.25138 0.25241 0.26783 0.26850 0.27247 0.27473 0.27727 0.27919 0.30220 0.31377 0.32386 0.32837 0.32937 0.33059 0.33083 0.33127 0.33223 0.33275 0.33364 0.33439 0.33489 0.33662 0.33818 0.33963 0.34007 0.34009 0.34020 0.34086 0.34180 0.34525 0.34543 0.34823 0.35061 0.35325 0.35547 0.35760 0.36032 0.36180 0.37222 0.38640 0.40965 0.42308 0.42415 0.45944 0.46162 0.48516 0.49814 0.50676 0.52356 0.57449 0.69639 Angle between quadratic step and forces= 74.19 degrees. 1 2 3 0.00171024 0.00000124 0.00000000 0.00000061 0.00000001 0.00000001 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 D87 D88 D89 D90 D91 D92 D93 D94 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-1.54152 0.52177 2.67648 -0.00251 3.13843 3.13854 -0.00371 -0.00013 -3.14104 3.14113 0.00022 -3.13950 0.00155 0.00243 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006536 0.001710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.846919e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2257.5417123209 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 -0.0543315345 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.191044 0.000000 2.941357 5.103589 0.000000 3.983325 4.531701 2.313362 0.000000 4.484786 4.032536 3.536472 1.335355 0.000000 9.314476 6.652238 11.725516 11.040461 10.211035 0.000000 5.256717 6.056429 2.855338 1.527834 2.427828 12.520181 0.000000 7.998966 5.190462 10.288681 9.523019 8.677354 1.536087 10.995392 0.000000 9.268154 6.957110 11.869269 11.445761 10.748114 1.544880 12.954179 2.512622 0.000000 9.974159 7.388673 12.404482 11.748339 10.927764 1.537551 13.222498 2.554251 2.498149 0.000000 10.406054 7.579623 12.662991 11.783159 10.849977 1.544929 13.216449 2.512527 2.519405 2.498551 0.000000 5.571175 6.744854 2.994522 2.493087 3.469450 13.227659 1.536417 11.725713 13.531423 14.049214 13.894560 0.000000 5.577992 6.750093 2.994258 2.493373 3.468161 13.253847 1.536310 11.741328 13.695670 13.818671 14.059816 2.550124 0.000000 6.478753 6.652359 4.345819 2.499008 2.632293 12.771809 1.531935 11.236656 13.352277 13.474848 13.326823 2.492361 2.492489 0.000000 7.518872 4.680000 9.707190 8.896688 8.046148 2.581301 10.353269 1.400047 3.625677 2.895580 3.618527 11.227458 10.967158 10.583895 0.000000 7.480654 4.657945 9.673808 8.872417 8.029349 2.544896 10.328286 1.405277 3.054446 3.863549 3.060561 10.924101 11.214737 10.564763 2.394991 0.000000 5.857775 2.713557 7.733112 6.738324 5.843078 4.375673 8.185713 2.840026 5.087621 5.184436 5.085186 8.965876 8.976570 8.396890 2.427546 2.424075 0.000000 6.476378 3.505403 8.461014 7.543417 6.672916 3.864283 8.983954 2.437811 4.772633 4.289996 4.767434 9.899370 9.598352 9.199635 1.395939 2.770310 1.395273 0.000000 6.437824 3.483584 8.429059 7.521690 6.659785 3.837380 8.961890 2.440237 4.350881 4.993201 4.355179 9.559987 9.887358 9.184329 2.775085 1.390301 1.399694 2.399625 0.000000 2.710453 4.103513 1.238299 1.401430 2.410934 10.755135 2.546377 9.283407 10.999470 11.451277 11.632055 3.064497 3.066351 3.821937 8.689414 8.659529 6.639026 7.403568 7.375163 0.000000 4.996103 1.859614 6.465320 5.282634 4.344219 5.878549 6.705113 4.342970 6.535805 6.646641 6.540668 7.524225 7.530862 6.894579 3.808236 3.803542 1.503032 2.521995 2.524064 5.311115 0.000000 2.721749 1.762834 3.609324 2.769039 2.406975 8.345894 4.294677 6.850945 8.699904 9.068917 9.184935 5.031566 5.035264 4.964865 6.274204 6.251109 4.165750 4.983382 4.961649 2.474681 2.856027 0.000000 1.743262 2.738070 2.366316 2.393973 2.742641 9.374257 3.827090 7.926425 9.578040 10.073998 10.303975 4.381215 4.385807 4.876493 7.364185 7.333712 5.379885 6.130110 6.100233 1.447351 4.174144 1.372363 0.000000 4.009911 2.813268 4.005747 2.288870 1.302255 8.914841 3.649195 7.382341 9.451280 9.641408 9.582990 4.570602 4.571127 3.921669 6.768137 6.753438 4.553358 5.406153 5.395203 2.768049 3.061301 1.427558 2.367217 0.000000 10.297848 8.045000 12.936298 12.539019 11.839738 2.177179 14.048158 3.468227 1.094383 2.706942 2.758220 14.620712 14.781685 14.442056 4.532528 4.069034 6.149090 5.764522 5.403544 12.081314 7.611246 9.790917 10.655688 10.542218 0.000000 9.051765 6.784200 11.609359 11.189221 10.505765 2.197823 12.682886 2.776427 1.092622 3.469036 2.772747 13.154429 13.517520 13.084356 4.056700 2.777912 5.016654 5.005323 4.034348 10.747121 6.393748 8.483991 9.346120 9.228498 1.768049 0.000000 8.647632 6.575043 11.353459 11.103554 10.502449 2.187112 12.627320 2.763743 1.094102 2.761539 3.481897 13.211988 13.279918 13.130573 3.575487 3.372391 5.031969 4.634892 4.477551 10.550697 6.412345 8.336127 9.109361 9.211499 1.772416 1.770889 0.000000 10.936389 8.417565 13.426747 12.811806 11.998227 2.161867 14.291755 3.491158 2.709996 1.093420 2.712920 15.092974 14.896396 14.550284 3.981343 4.687352 6.223475 5.377094 5.916549 12.491087 7.701056 10.116534 11.100866 10.708189 2.457743 3.709667 3.089448 0.000000 9.452948 7.079791 11.963169 11.463314 10.731981 2.192378 12.949998 2.833155 2.755731 1.093639 3.472363 13.795320 13.449659 13.299893 2.848344 4.167334 5.171777 4.162145 5.154782 11.071256 6.568637 8.769568 9.680339 9.452318 3.055308 3.781286 2.567665 1.766583 0.000000 10.256386 7.520283 12.527105 11.705945 10.808450 2.192625 13.139759 2.835886 3.472121 1.093625 2.753993 14.051422 13.716257 13.286558 2.846484 4.172859 5.174253 4.162667 5.160542 11.521663 6.576412 9.115358 10.195746 9.549716 3.718874 4.343273 3.779116 1.766310 1.773125 0.000000 11.342507 8.594217 13.675178 12.850744 11.933214 2.177410 14.292730 3.468289 2.757995 2.707980 1.094404 14.960614 15.123064 14.418315 4.527110 4.073495 6.147125 5.760453 5.406903 12.665507 7.615516 10.228503 11.318943 10.661641 2.544037 3.111461 3.765000 2.461697 3.721089 3.052845 0.000000 10.645805 7.669384 12.745135 11.696080 10.682007 2.187206 13.087590 2.764063 3.481919 2.761763 1.094104 13.846425 13.920306 13.086778 3.563364 3.382650 5.028444 4.626199 4.485537 11.660996 6.421623 9.188975 10.384631 9.443616 3.764886 3.783811 4.336986 3.093234 3.778068 2.565665 1.772351 0.000000 10.238216 7.434262 12.436778 11.540812 10.611132 2.197626 12.955588 2.775467 2.773011 3.469245 1.092671 13.535063 13.893568 13.056531 4.049223 2.783769 5.012946 4.999146 4.037962 11.407159 6.397619 8.990736 10.104235 9.365228 3.112660 2.577984 3.783676 3.712143 4.343199 3.779834 1.768299 1.770882 0.000000 6.608533 7.803812 3.895942 3.436227 4.329989 14.262207 2.149591 12.752989 14.595686 15.075549 14.899252 1.092512 2.798338 2.679014 12.236191 11.950844 9.971656 10.893543 10.578037 4.085630 8.511238 6.075450 5.441811 5.515440 15.685982 14.216570 14.288969 16.125243 14.831643 15.046982 15.971511 14.819313 14.534031 0.000000 5.683307 6.538693 3.513345 2.716497 3.396298 12.829633 2.173080 11.341201 13.119660 13.743596 13.407435 1.093120 3.495841 2.741534 10.952006 10.442802 8.610667 9.653165 9.076959 3.347860 7.195719 4.910864 4.439959 4.388746 14.202921 12.674275 12.869486 14.769501 13.561201 13.762064 14.471619 13.371138 12.977611 1.770277 0.000000 5.057672 6.723304 2.370743 2.792786 3.976533 13.289817 2.194261 11.815523 13.484074 14.105617 14.042903 1.087760 2.804897 3.462297 11.336706 11.024697 9.130455 10.043971 9.696335 2.835300 7.746368 5.070954 4.166422 4.913770 14.564581 13.103979 13.094598 15.134202 13.788859 14.180256 15.088347 14.070228 13.690258 1.767972 1.775311 0.000000 6.613890 7.808582 3.894869 3.436476 4.329404 14.287398 2.149490 12.768059 14.751430 14.856969 15.057111 2.797495 1.092521 2.679916 11.993354 12.222825 9.981918 10.615594 10.881156 4.086650 8.517695 6.078696 5.445360 5.516309 15.839433 14.560186 14.353255 15.938058 14.504442 14.728584 16.127356 14.890374 14.875683 2.601734 3.792401 3.152736 0.000000 5.063936 6.727029 2.369412 2.791892 3.974157 13.314863 2.193929 11.829718 13.651742 13.867751 14.209270 2.805370 1.087754 3.462280 11.069916 11.319029 9.139562 9.737250 10.026496 2.835993 7.751353 5.073120 4.169834 4.912813 14.728926 13.476797 13.163307 14.930861 13.431437 13.837030 15.252196 14.143266 14.052926 3.155011 3.806110 2.621661 1.768160 0.000000 5.696213 6.549079 3.514308 2.717721 3.394558 12.876449 2.172953 11.369607 13.406699 13.342506 13.697362 3.495861 1.093124 2.740928 10.496338 10.953701 8.630508 9.124197 9.654230 3.352037 7.208388 4.918455 4.449029 4.390440 14.483866 13.307444 12.988769 14.428260 12.960300 13.177298 14.756094 13.501420 13.605720 3.792628 4.323735 3.806294 1.770324 1.775357 0.000000 6.653026 6.518848 4.774134 2.777810 2.589501 12.442660 2.189426 10.910287 13.122728 13.049273 13.001492 3.464592 2.735422 1.090504 10.157840 10.348651 8.087514 8.766008 8.993479 4.116749 6.601666 4.915844 5.003592 3.770570 14.204048 12.933416 12.906160 14.133996 12.870995 12.788885 14.091100 12.693942 12.806253 3.693782 3.751699 4.337254 3.006260 3.763197 2.530901 0.000000 6.649090 6.515361 4.774125 2.777742 2.591081 12.423655 2.189398 10.898996 13.004044 13.219748 12.877775 2.734892 3.464655 1.090535 10.354107 10.130543 8.079664 8.996200 8.744264 4.115798 6.596811 4.913465 5.000905 3.770507 14.088058 12.670722 12.857903 14.278676 13.123307 13.039881 13.970405 12.638074 12.536839 3.004404 2.531158 3.763161 3.694340 4.337057 3.751385 1.773456 0.000000 7.347784 7.724004 4.951535 3.428765 3.717622 13.861304 2.126858 12.326317 14.442172 14.559834 14.402529 2.690283 2.690268 1.092291 11.667795 11.647608 9.486873 10.281708 10.265386 4.644181 7.984992 6.017362 5.822013 5.011397 15.532157 14.165616 14.218219 15.636437 14.382350 14.359004 15.494958 14.149625 14.123011 2.414244 3.073086 3.679359 2.415013 3.679769 3.071872 1.769201 1.769156 0.000000 8.140326 5.446376 10.340407 9.571178 8.739920 2.808445 11.010118 2.160430 3.914469 2.508063 3.901951 11.963997 11.512172 11.239734 1.081874 3.388080 3.391795 2.131736 3.856485 9.350670 4.653137 6.996585 8.041081 7.490054 4.655746 4.579672 3.787891 3.579929 2.288645 2.278693 4.645670 3.765709 4.567950 12.960334 11.756540 12.064665 12.536315 11.602200 10.966088 10.742037 11.080454 12.311953 0.000000 8.086714 5.422270 10.295765 9.542980 8.724424 2.734739 10.980575 2.159502 2.896082 4.235803 2.906630 11.461681 11.944946 11.220146 3.384639 1.083621 3.394664 3.853700 2.132852 9.312590 4.656138 6.970672 8.002139 7.478077 3.795086 2.282563 3.426132 4.866068 4.665173 4.671108 3.802789 3.442199 2.295450 12.486270 10.906115 11.546592 12.940555 12.037962 11.753532 11.076543 10.715953 12.290496 4.298615 0.000000 6.383472 3.585746 8.205143 7.259513 6.406448 4.729937 8.655304 3.413777 5.672281 4.885178 5.664457 9.697348 9.128053 8.856648 2.149904 3.855580 2.149293 1.085313 3.386494 7.158578 2.725104 4.852288 5.961319 5.206774 6.623340 5.999343 5.438146 5.975875 4.626686 4.624997 6.616954 5.424535 5.990678 10.659671 9.558630 9.858341 10.134283 9.281023 8.556492 8.327668 8.764128 9.918533 2.442115 4.939006 0.000000 6.311703 3.545527 8.144097 7.216801 6.379593 4.691969 8.612023 3.417745 5.031394 5.961783 5.037994 9.066280 9.661267 8.825871 3.860338 2.147184 2.153024 3.385617 1.085288 7.103817 2.726257 4.810067 5.904202 5.184024 6.056852 4.508198 5.198583 6.827546 6.159796 6.166496 6.062115 5.210433 4.514662 10.073665 8.487964 9.213309 10.623364 9.813709 9.537041 8.747997 8.293673 9.885952 4.941772 2.448183 4.287126 0.000000 5.334958 2.432197 6.511131 5.140009 4.114311 6.354761 6.483560 4.850985 6.987648 7.280281 6.814954 7.179305 7.495036 6.551383 4.550008 4.052789 2.153865 3.382198 2.683995 5.329277 1.089400 3.016603 4.338722 2.924878 8.053954 6.700381 6.981961 8.297560 7.322377 7.211010 7.903057 6.682486 6.514616 8.139170 6.713799 7.484604 8.425092 7.794753 7.276091 6.354779 6.096443 7.626189 5.472469 4.730088 3.707352 2.482615 0.000000 5.343086 2.433064 6.522831 5.154106 4.127116 6.368053 6.499516 4.851433 7.185079 6.939566 7.024333 7.505411 7.200859 6.568086 4.053717 4.551035 2.154135 2.676467 3.391376 5.341527 1.089308 3.025626 4.349116 2.935236 8.234158 7.166668 7.049032 8.020593 6.832922 6.718998 8.093051 6.765081 7.000475 8.436436 7.280991 7.805790 8.161689 7.503437 6.740172 6.116999 6.366939 7.643487 4.719350 5.482350 2.468627 3.718884 1.786700 0.000000 4.908995 3.013913 5.082215 3.233571 2.010467 8.415616 4.435480 6.882914 9.090242 9.144678 8.961633 5.388843 5.388079 4.380729 6.272287 6.267066 4.053174 4.914431 4.915320 3.845621 2.568528 2.195324 3.366442 1.080156 10.167604 8.884681 8.956113 10.210640 9.054122 8.967990 10.051697 8.730929 8.748724 6.265580 5.108696 5.848877 6.265537 5.846729 5.107883 4.083251 4.084434 5.461984 7.005049 7.008297 4.745162 4.744375 2.299024 2.305360 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:2.1488,2.8713,-.0134;-.0883,.5959,-.0328;4.8774,1.7733,.0042;4.3159,-.4709,.0048;3.3941,-1.4371,-.0047;-6.7143,.0069,.0183;5.7702,-.9388,.0217;-5.2051,-.2756,-.0285;-6.9604,1.3435,.7528;-7.3358,.106,-1.3846;-7.4229,-1.1329,.7835;6.4438,-.4238,1.3029;6.4718,-.4307,-1.2471;5.815,-2.4701,.0265;-4.4954,-.4334,-1.225;-4.4794,-.3887,1.1695;-2.4142,-.8018,-.0307;-3.1231,-.6892,-1.2273;-3.1127,-.6439,1.1719;4.0041,.8954,-.0004;-.9336,-1.0605,-.0318;1.6293,.1996,-.0195;2.5858,1.1838,-.0111;2.1266,-1.1385,-.0167;-8.0331,1.557,.7917;-6.5863,1.316,1.7791;-6.4668,2.1695,.232;-8.4061,.3099,-1.293;-6.8908,.9164,-1.9687;-7.221,-.8255,-1.9459;-8.5001,-.9436,.8236;-7.2638,-2.0933,.2843;-7.0584,-1.2182,1.81;7.4625,-.8166,1.3414;5.9065,-.7821,2.1848;6.4938,.6623,1.3359;7.4916,-.8223,-1.2602;6.5207,.6552,-1.2856;5.9549,-.7953,-2.1387;5.3526,-2.8971,-.864;5.3335,-2.892,.9094;6.868,-2.7604,.0387;-5.0025,-.3597,-2.1778;-4.9877,-.2772,2.12;-2.6015,-.8062,-2.1718;-2.581,-.7257,2.1145;-.6245,-1.6013,.8619;-.6257,-1.6031,-.9248;1.4611,-1.9892,-.0243; 0.6004288 0.0646286 0.0611836 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= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55019992934 -1782.55019992944 -0.000000000101 -1782.55019993 2 1.776648290196e+03 -8.702313825947e+03 2.885614549417e+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. 15359 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= 660000000 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= 5.76D-14 1.00D-09 XBig12= 4.17D+02 8.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.76D-14 1.00D-09 XBig12= 6.11D+01 1.52D+00. 147 vectors produced by pass 2 Test12= 5.76D-14 1.00D-09 XBig12= 5.68D-01 7.74D-02. 147 vectors produced by pass 3 Test12= 5.76D-14 1.00D-09 XBig12= 2.13D-03 4.09D-03. 147 vectors produced by pass 4 Test12= 5.76D-14 1.00D-09 XBig12= 8.05D-06 4.36D-04. 123 vectors produced by pass 5 Test12= 5.76D-14 1.00D-09 XBig12= 2.03D-08 1.80D-05. 45 vectors produced by pass 6 Test12= 5.76D-14 1.00D-09 XBig12= 3.25D-11 4.11D-07. 3 vectors produced by pass 7 Test12= 5.76D-14 1.00D-09 XBig12= 4.21D-14 1.90D-08. 1 vectors produced by pass 8 Test12= 5.76D-14 1.00D-09 XBig12= 6.78D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 417.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.196 5.798 374.067 -0.194 1.427 333.177 531.436 5.674 402.467 -0.105 1.648 351.771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53100.100S Fri Sep 6 00:25:33 2024 -101.57244 -88.87524 -19.10340 -14.41104 -14.37410 -10.29864 -10.25671 -10.24799 -10.23197 -10.22851 -10.21155 -10.18856 -10.18526 -10.18219 -10.17562 -10.17544 -10.17148 -10.17147 -10.15560 -10.15468 -10.15464 -10.15031 -10.15022 -10.14874 -9.48698 -7.96096 -7.25157 -7.24200 -7.24126 -5.92493 -5.92059 -5.91519 -1.07783 -1.02970 -0.90883 -0.87410 -0.87051 -0.83494 -0.81648 -0.80140 -0.78262 -0.74959 -0.73932 -0.69608 -0.69095 -0.68471 -0.68041 -0.67948 -0.66174 -0.63540 -0.60787 -0.59590 -0.58531 -0.56270 -0.54798 -0.51408 -0.49659 -0.48842 -0.47937 -0.47806 -0.46525 -0.45378 -0.44594 -0.44139 -0.44106 -0.43539 -0.43365 -0.42829 -0.42719 -0.42230 -0.40984 -0.39631 -0.39169 -0.39143 -0.38384 -0.38112 -0.37574 -0.37261 -0.36976 -0.36815 -0.36259 -0.35974 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1.78905 1.79805 1.80963 1.81476 1.83162 1.83975 1.84149 1.85003 1.85211 1.86143 1.86479 1.89337 1.90199 1.91265 1.92738 1.92864 1.93287 1.93604 1.94961 1.96013 1.97515 1.98340 1.99570 2.00045 2.00318 2.00593 2.01159 2.01800 2.02891 2.03347 2.04241 2.05778 2.07246 2.07769 2.08674 2.09086 2.11043 2.12160 2.12934 2.13218 2.14099 2.14515 2.16512 2.18562 2.18787 2.20919 2.21140 2.21871 2.21987 2.22554 2.23418 2.25121 2.25436 2.27786 2.28487 2.29486 2.31857 2.32883 2.33221 2.34605 2.38009 2.39237 2.40375 2.41356 2.42297 2.42397 2.43258 2.43916 2.44258 2.45728 2.46329 2.46461 2.49720 2.50344 2.50667 2.52400 2.52954 2.53200 2.53269 2.53517 2.54007 2.54360 2.54845 2.55379 2.55567 2.55906 2.56919 2.57458 2.58070 2.59515 2.59905 2.60258 2.60656 2.60974 2.61074 2.62983 2.64313 2.65948 2.66251 2.66751 2.66874 2.68597 2.68971 2.70310 2.70680 2.71623 2.72214 2.74363 2.75730 2.76175 2.76409 2.77328 2.77674 2.78885 2.78898 2.79237 2.80288 2.81614 2.81799 2.83857 2.84756 2.85316 2.86137 2.86888 2.87548 2.89819 2.89914 2.91268 2.93461 2.93926 2.94967 2.95424 2.97184 2.97233 2.99594 3.00538 3.01214 3.02858 3.05918 3.06985 3.08986 3.11298 3.12555 3.14912 3.17563 3.18683 3.19623 3.20006 3.20825 3.22184 3.23638 3.24515 3.27875 3.28125 3.30715 3.33909 3.35312 3.39219 3.41331 3.45404 3.48283 3.50850 3.56058 3.56407 3.62455 3.64664 3.67854 3.73811 3.77484 3.77999 3.78195 3.78671 3.79490 3.80375 3.80840 3.81649 3.81807 3.82504 3.83143 3.84542 3.85291 3.85818 3.86545 3.87489 3.90399 4.00929 4.01442 4.04780 4.16136 4.17543 4.19869 4.25841 4.27988 4.28791 4.30529 4.30828 4.36096 4.45995 4.60205 4.85560 4.89145 5.08540 5.26051 5.51885 5.80638 7.99770 9.79514 17.33386 17.54331 17.61088 23.56055 23.61912 23.77287 23.82244 23.87550 23.88317 23.95715 23.96814 23.97911 23.97945 23.98232 23.98717 23.99077 24.00129 24.02193 24.03862 24.06656 24.10815 24.18959 25.85782 26.27830 26.65898 35.51039 35.60637 50.03970 189.18033 215.79202 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 0.307644 -0.653288 -0.396836 0.330152 0.106413 0.420500 -0.383287 0.726984 -0.612699 -0.582186 -0.617898 -0.343764 -0.340283 -0.479509 -0.455211 -0.373993 0.397510 -0.429415 -0.486013 -0.858987 -0.363963 -0.103920 1.082330 -0.117457 0.151728 0.154504 0.149799 0.160291 0.153347 0.152191 0.151906 0.149462 0.154269 0.167703 0.162109 0.172664 0.167549 0.172661 0.162035 0.165028 0.164912 0.178086 0.162335 0.160346 0.153520 0.155020 0.246180 0.243313 0.216216 -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 0.307644 -0.653288 -0.396836 0.330152 0.106413 0.420500 -0.383287 0.726984 -0.156668 -0.116356 -0.162262 0.158712 0.161962 0.028517 -0.292876 -0.213647 0.397510 -0.275894 -0.330993 -0.858987 0.125530 -0.103920 1.082330 0.098760 0.00000 -1.94372877e+00 -2.86021891e+00 3.42311822e-02 5.46195550e+02 5.79779820e+00 3.74066690e+02 -1.94070435e-01 1.42665486e+00 3.33176677e+02 -9.4809 -3.0170 0.0010 0.0014 0.0017 7.6118 14.9215 22.9860 25.0362 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 12.6078 22.2632 25.0349 40.6574 54.3849 58.8782 68.4957 80.0548 110.5726 111.5652 174.4772 177.3431 193.1678 214.3806 235.9945 241.7661 250.0197 267.3243 269.3743 283.3787 294.3499 313.0568 317.3232 347.4101 350.0043 354.3642 357.1576 371.8991 382.3601 388.0479 394.7686 417.9649 436.4477 445.7809 459.3319 479.3627 498.3197 533.2194 547.1385 565.8879 569.5342 635.6247 642.8500 651.6675 654.0662 678.9945 696.3067 768.8383 771.1903 789.7748 825.4135 844.7535 851.1014 857.6862 866.7611 877.1179 923.7139 934.3233 940.7981 942.0052 947.4629 951.2004 970.7233 977.2963 979.9820 996.6042 1035.8799 1047.2647 1047.4468 1055.3076 1057.2859 1110.6128 1127.0151 1139.4690 1156.2345 1173.4601 1202.0142 1215.4102 1219.4762 1226.1540 1228.0638 1243.3959 1246.6065 1272.3053 1284.1275 1284.9631 1289.6681 1327.6905 1356.7733 1396.8949 1397.8178 1398.4879 1402.2161 1421.5153 1423.8990 1434.1210 1439.1361 1464.8000 1474.1154 1475.3439 1478.0603 1479.3889 1479.8187 1480.4083 1485.7231 1491.6226 1493.6683 1495.5217 1500.5327 1503.4163 1507.5920 1542.9786 1589.2997 1604.9445 1613.9234 1647.0529 3016.9817 3018.3830 3025.7367 3039.3940 3040.9370 3048.9198 3074.9112 3080.7508 3081.7811 3088.8336 3089.0403 3093.1424 3095.5298 3101.8555 3102.4725 3114.8218 3126.1486 3140.8622 3145.5363 3147.5943 3163.8798 3165.5444 3186.1824 3203.2104 3231.3940 4.6495 3.5695 5.1600 3.1828 3.5651 5.3215 5.2260 4.9601 9.2723 5.0684 1.4467 6.8113 5.2242 2.9000 1.5945 1.0886 2.4993 5.1130 1.9063 2.6801 1.1933 4.5565 2.8332 2.8095 1.1604 1.0650 3.2255 3.6461 2.5596 2.5007 4.4194 2.8542 3.2089 3.6908 3.7326 2.8866 3.9586 3.0224 6.9828 3.6154 3.0690 6.1338 7.6322 6.7491 6.8241 4.5713 4.2598 11.4325 3.9019 6.1052 3.4071 3.3754 1.3274 2.4157 2.0233 1.3190 1.4346 1.7801 1.6984 1.6422 1.7039 11.3477 1.2242 1.3220 1.1971 1.3586 2.8661 1.4392 1.5153 1.3772 1.3731 7.0905 2.7161 1.4179 4.5178 1.1390 2.0449 1.2997 2.6851 2.3405 2.6543 2.5465 2.7704 3.2346 2.3390 2.0284 4.1093 3.9000 1.4594 1.2072 1.2268 1.2359 1.2467 1.2147 1.2197 1.5906 2.5298 1.0463 1.0446 1.0553 1.0455 1.0471 1.0516 1.1116 1.1986 1.0648 1.0504 1.0499 2.7587 1.0614 1.2464 2.3032 7.8743 5.9073 9.3951 5.7365 1.0348 1.0348 1.0359 1.0385 1.0378 1.0372 1.0566 1.1028 1.1026 1.1026 1.1020 1.1021 1.1013 1.1028 1.1025 1.1016 1.1040 1.1118 1.0991 1.0987 1.0890 1.0904 1.0930 1.0915 1.0914 0.0004 0.0010 0.0019 0.0031 0.0062 0.0109 0.0144 0.0187 0.0668 0.0372 0.0259 0.1262 0.1149 0.0785 0.0523 0.0375 0.0920 0.2153 0.0815 0.1268 0.0609 0.2631 0.1681 0.1998 0.0838 0.0788 0.2424 0.2971 0.2205 0.2219 0.4058 0.2938 0.3601 0.4321 0.4640 0.3908 0.5792 0.5063 1.2316 0.6821 0.5865 1.4601 1.8583 1.6887 1.7200 1.2417 1.2169 3.9816 1.3673 2.2437 1.3677 1.4192 0.5665 1.0470 0.8956 0.5979 0.7212 0.9155 0.8857 0.8586 0.9012 6.0493 0.6796 0.7440 0.6773 0.7950 1.8120 0.9300 0.9795 0.9037 0.9044 5.1529 2.0326 1.0847 3.5585 0.9241 1.7408 1.1312 2.3527 2.0732 2.3586 2.3196 2.5366 3.0850 2.2725 1.9732 4.0269 4.0505 1.5828 1.3879 1.4123 1.4241 1.4442 1.4462 1.4570 1.9274 3.0870 1.3227 1.3374 1.3533 1.3457 1.3502 1.3568 1.4353 1.5589 1.3958 1.3808 1.3835 3.6596 1.4134 1.6691 3.2307 11.7186 8.9652 14.4184 9.1687 5.5493 5.5545 5.5878 5.6524 5.6544 5.6807 5.8860 6.1670 6.1698 6.1980 6.1955 6.2124 6.2179 6.2513 6.2525 6.2970 6.3568 6.4621 6.4073 6.4135 6.4229 6.4376 6.5372 6.5988 6.7147 0.2404 0.4597 0.5365 0.3136 0.0850 1.1875 0.3531 0.1787 4.7382 0.2967 0.0092 1.8774 5.6228 2.4736 2.0631 0.0449 0.3398 3.6809 4.6684 1.7656 1.7932 0.7222 4.1578 7.6947 1.7823 0.0813 13.0426 5.4680 4.7905 0.3167 3.0902 0.0449 1.3143 0.6558 2.3109 0.3076 14.0364 15.0483 0.8137 9.8110 26.6226 14.1668 20.7430 0.8762 0.0571 11.4844 48.6290 17.7133 6.0444 66.1714 4.9264 28.3292 8.3069 10.6169 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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:-1.66,-1.6489,2.6204;.234,-.2784,.4486;-4.5134,-1.1562,2.1035;-4.2723,.1293,.1953;-3.496,.7088,-.7238;6.7096,.4261,-.9014;-5.7763,.3324,.0197;5.175,.4699,-.9539;7.1662,.2973,.5689;7.2895,-.7583,-1.6919;7.2777,1.7327,-1.4986;-6.326,1.0696,1.2505;-6.4437,-1.0366,-.1824;-6.0352,1.1917,-1.2218;4.4088,-.4667,-1.658;4.4829,1.4876,-.2755;2.3396,.6228,-1.0066;3.015,-.3942,-1.6822;3.0949,1.5639,-.2974;-3.7724,-.6246,1.2658;.8382,.6925,-1.0179;-1.5208,-.1315,.3652;-2.329,-.7237,1.303;-2.2003,.5952,-.6585;8.2589,.2636,.6197;6.828,1.1425,1.173;6.7754,-.6207,1.0178;8.3804,-.7431,-1.6191;6.9423,-1.7176,-1.2978;7.0257,-.7065,-2.752;8.3715,1.7139,-1.4675;6.9682,1.8498,-2.5414;6.9409,2.6111,-.9428;-7.3877,1.2704,1.0894;-5.8137,2.0265,1.3802;-6.222,.4862,2.1627;-7.5082,-.8793,-.3713;-6.3412,-1.679,.6894;-6.0144,-1.5437,-1.0504;-5.6685,.7177,-2.1328;-5.5871,2.1822,-1.136;-7.1174,1.3116,-1.3093;4.8877,-1.2705,-2.2013;5.0348,2.2366,.2801;2.4495,-1.1359,-2.2372;2.5902,2.3625,.2368;.4877,1.7189,-.916;.4263,.2425,-1.9203;-1.6613,1.0988,-1.4475; 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 CONF192 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 2257.5417123209 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 -0.0543315345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191044 0.000000 2.941357 5.103589 0.000000 3.983325 4.531701 2.313362 0.000000 4.484786 4.032536 3.536472 1.335355 0.000000 9.314476 6.652238 11.725516 11.040461 10.211035 0.000000 5.256717 6.056429 2.855338 1.527834 2.427828 12.520181 0.000000 7.998966 5.190462 10.288681 9.523019 8.677354 1.536087 10.995392 0.000000 9.268154 6.957110 11.869269 11.445761 10.748114 1.544880 12.954179 2.512622 0.000000 9.974159 7.388673 12.404482 11.748339 10.927764 1.537551 13.222498 2.554251 2.498149 0.000000 10.406054 7.579623 12.662991 11.783159 10.849977 1.544929 13.216449 2.512527 2.519405 2.498551 0.000000 5.571175 6.744854 2.994522 2.493087 3.469450 13.227659 1.536417 11.725713 13.531423 14.049214 13.894560 0.000000 5.577992 6.750093 2.994258 2.493373 3.468161 13.253847 1.536310 11.741328 13.695670 13.818671 14.059816 2.550124 0.000000 6.478753 6.652359 4.345819 2.499008 2.632293 12.771809 1.531935 11.236656 13.352277 13.474848 13.326823 2.492361 2.492489 0.000000 7.518872 4.680000 9.707190 8.896688 8.046148 2.581301 10.353269 1.400047 3.625677 2.895580 3.618527 11.227458 10.967158 10.583895 0.000000 7.480654 4.657945 9.673808 8.872417 8.029349 2.544896 10.328286 1.405277 3.054446 3.863549 3.060561 10.924101 11.214737 10.564763 2.394991 0.000000 5.857775 2.713557 7.733112 6.738324 5.843078 4.375673 8.185713 2.840026 5.087621 5.184436 5.085186 8.965876 8.976570 8.396890 2.427546 2.424075 0.000000 6.476378 3.505403 8.461014 7.543417 6.672916 3.864283 8.983954 2.437811 4.772633 4.289996 4.767434 9.899370 9.598352 9.199635 1.395939 2.770310 1.395273 0.000000 6.437824 3.483584 8.429059 7.521690 6.659785 3.837380 8.961890 2.440237 4.350881 4.993201 4.355179 9.559987 9.887358 9.184329 2.775085 1.390301 1.399694 2.399625 0.000000 2.710453 4.103513 1.238299 1.401430 2.410934 10.755135 2.546377 9.283407 10.999470 11.451277 11.632055 3.064497 3.066351 3.821937 8.689414 8.659529 6.639026 7.403568 7.375163 0.000000 4.996103 1.859614 6.465320 5.282634 4.344219 5.878549 6.705113 4.342970 6.535805 6.646641 6.540668 7.524225 7.530862 6.894579 3.808236 3.803542 1.503032 2.521995 2.524064 5.311115 0.000000 2.721749 1.762834 3.609324 2.769039 2.406975 8.345894 4.294677 6.850945 8.699904 9.068917 9.184935 5.031566 5.035264 4.964865 6.274204 6.251109 4.165750 4.983382 4.961649 2.474681 2.856027 0.000000 1.743262 2.738070 2.366316 2.393973 2.742641 9.374257 3.827090 7.926425 9.578040 10.073998 10.303975 4.381215 4.385807 4.876493 7.364185 7.333712 5.379885 6.130110 6.100233 1.447351 4.174144 1.372363 0.000000 4.009911 2.813268 4.005747 2.288870 1.302255 8.914841 3.649195 7.382341 9.451280 9.641408 9.582990 4.570602 4.571127 3.921669 6.768137 6.753438 4.553358 5.406153 5.395203 2.768049 3.061301 1.427558 2.367217 0.000000 10.297848 8.045000 12.936298 12.539019 11.839738 2.177179 14.048158 3.468227 1.094383 2.706942 2.758220 14.620712 14.781685 14.442056 4.532528 4.069034 6.149090 5.764522 5.403544 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4.908995 3.013913 5.082215 3.233571 2.010467 8.415616 4.435480 6.882914 9.090242 9.144678 8.961633 5.388843 5.388079 4.380729 6.272287 6.267066 4.053174 4.914431 4.915320 3.845621 2.568528 2.195324 3.366442 1.080156 10.167604 8.884681 8.956113 10.210640 9.054122 8.967990 10.051697 8.730929 8.748724 6.265580 5.108696 5.848877 6.265537 5.846729 5.107883 4.083251 4.084434 5.461984 7.005049 7.008297 4.745162 4.744375 2.299024 2.305360 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:2.1488,2.8713,-.0134;-.0883,.5959,-.0328;4.8774,1.7733,.0042;4.3159,-.4709,.0048;3.3941,-1.4371,-.0047;-6.7143,.0069,.0183;5.7702,-.9388,.0217;-5.2051,-.2756,-.0285;-6.9604,1.3435,.7528;-7.3358,.106,-1.3846;-7.4229,-1.1329,.7835;6.4438,-.4238,1.3029;6.4718,-.4307,-1.2471;5.815,-2.4701,.0265;-4.4954,-.4334,-1.225;-4.4794,-.3887,1.1695;-2.4142,-.8018,-.0307;-3.1231,-.6892,-1.2273;-3.1127,-.6439,1.1719;4.0041,.8954,-.0004;-.9336,-1.0605,-.0318;1.6293,.1996,-.0195;2.5858,1.1838,-.0111;2.1266,-1.1385,-.0167;-8.0331,1.557,.7917;-6.5863,1.316,1.7791;-6.4668,2.1695,.232;-8.4061,.3099,-1.293;-6.8908,.9164,-1.9687;-7.221,-.8255,-1.9459;-8.5001,-.9436,.8236;-7.2638,-2.0933,.2843;-7.0584,-1.2182,1.81;7.4625,-.8166,1.3414;5.9065,-.7821,2.1848;6.4938,.6623,1.3359;7.4916,-.8223,-1.2602;6.5207,.6552,-1.2856;5.9549,-.7953,-2.1387;5.3526,-2.8971,-.864;5.3335,-2.892,.9094;6.868,-2.7604,.0387;-5.0025,-.3597,-2.1778;-4.9877,-.2772,2.12;-2.6015,-.8062,-2.1718;-2.581,-.7257,2.1145;-.6245,-1.6013,.8619;-.6257,-1.6031,-.9248;1.4611,-1.9892,-.0243; 0.6004288 0.0646286 0.0611836 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= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55019992919 -1782.55019992932 -0.000000000131 -1782.55019993 2 1.776648290207e+03 -8.702313825567e+03 2.885614549027e+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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0.01164 0.02042 0.02505 0.03070 0.03288 0.03319 0.03660 0.04126 0.04298 0.04550 0.04870 0.05590 0.05692 0.05947 0.06023 0.06305 0.06386 0.06601 0.06939 0.07306 0.07520 0.07916 0.07969 0.08035 0.08745 0.09255 0.09313 0.09532 0.09912 0.10039 0.10626 0.10788 0.10986 0.11105 0.11293 0.12018 0.12216 0.12617 0.12739 0.12785 0.12966 0.13300 0.13557 0.13912 0.14430 0.14551 0.14926 0.15123 0.15269 0.15548 0.15763 0.16068 0.16155 0.16425 0.16812 0.17224 0.17540 0.17959 0.18346 0.18560 0.18892 0.19047 0.19423 0.19581 0.19645 0.19862 0.19975 0.20316 0.20702 0.21108 0.21164 0.21267 0.21531 0.21550 0.21845 0.22089 0.22251 0.22612 0.22705 0.22734 0.23281 0.23564 0.23787 0.23848 0.24195 0.24630 0.24764 0.25043 0.25111 0.25470 0.25718 0.25979 0.26052 0.26376 0.26511 0.26700 0.26989 0.27163 0.27404 0.27829 0.27957 0.28056 0.28385 0.28414 0.28635 0.29024 0.29310 0.29790 0.30367 0.30527 0.30677 0.31141 0.31718 0.31902 0.32179 0.32410 0.32557 0.32974 0.33285 0.33464 0.34096 0.34937 0.35000 0.35307 0.35441 0.35896 0.36178 0.36427 0.36789 0.37197 0.37743 0.38600 0.39203 0.39694 0.41145 0.41608 0.41920 0.42768 0.43447 0.44145 0.44235 0.45227 0.46387 0.46528 0.46684 0.47462 0.47929 0.48305 0.49298 0.49818 0.49906 0.50085 0.51239 0.52246 0.52863 0.53451 0.54114 0.54550 0.55191 0.55267 0.55383 0.55676 0.55824 0.56191 0.57058 0.57339 0.57944 0.58798 0.59016 0.59764 0.60163 0.60346 0.60578 0.61562 0.62034 0.62278 0.62922 0.63085 0.63506 0.63989 0.64558 0.65233 0.65784 0.65873 0.66171 0.66364 0.66875 0.67063 0.67861 0.67985 0.68155 0.68651 0.69276 0.69733 0.70072 0.70512 0.70965 0.71721 0.72207 0.72532 0.72904 0.73243 0.73341 0.73576 0.73991 0.74730 0.75108 0.75494 0.75582 0.76245 0.76440 0.76914 0.77413 0.78062 0.78168 0.78761 0.79041 0.79400 0.79894 0.81539 0.83068 0.83166 0.84252 0.84836 0.85153 0.85301 0.86383 0.86455 0.86845 0.87143 0.87390 0.87919 0.88058 0.89884 0.91087 0.91993 0.92338 0.92795 0.93288 0.94181 0.94482 0.94965 0.96051 0.96707 0.96804 0.97838 0.98582 0.98953 0.99314 1.01168 1.01435 1.01993 1.02929 1.04002 1.04348 1.05239 1.07234 1.07822 1.08802 1.09082 1.09303 1.09700 1.10981 1.11901 1.13791 1.14172 1.15348 1.16060 1.16427 1.17417 1.18318 1.19780 1.20307 1.21961 1.23447 1.23972 1.24485 1.25352 1.25465 1.25978 1.27348 1.28108 1.29630 1.31266 1.31802 1.34382 1.36570 1.38384 1.39497 1.40140 1.41366 1.43738 1.44287 1.44319 1.45319 1.46515 1.46548 1.46628 1.47731 1.47905 1.48039 1.49074 1.49963 1.51083 1.51331 1.52105 1.52290 1.52700 1.53054 1.53843 1.54110 1.54514 1.55345 1.57074 1.57219 1.57445 1.57641 1.57984 1.58402 1.58693 1.59100 1.60611 1.61672 1.63424 1.64184 1.64714 1.65910 1.66140 1.66321 1.67044 1.67274 1.67667 1.67873 1.68773 1.69714 1.70165 1.70756 1.71048 1.71109 1.71823 1.71939 1.73009 1.74047 1.75516 1.76766 1.77611 1.77862 1.78006 1.78365 1.78626 1.78905 1.79805 1.80963 1.81476 1.83162 1.83975 1.84149 1.85003 1.85211 1.86143 1.86479 1.89337 1.90199 1.91265 1.92738 1.92864 1.93287 1.93604 1.94961 1.96013 1.97515 1.98340 1.99570 2.00045 2.00318 2.00593 2.01159 2.01800 2.02891 2.03347 2.04241 2.05778 2.07246 2.07769 2.08674 2.09086 2.11043 2.12160 2.12934 2.13218 2.14099 2.14515 2.16512 2.18562 2.18787 2.20919 2.21140 2.21871 2.21987 2.22554 2.23418 2.25121 2.25436 2.27786 2.28487 2.29486 2.31857 2.32883 2.33221 2.34605 2.38009 2.39237 2.40375 2.41356 2.42297 2.42397 2.43258 2.43916 2.44258 2.45728 2.46329 2.46461 2.49720 2.50344 2.50667 2.52400 2.52954 2.53200 2.53269 2.53517 2.54007 2.54360 2.54845 2.55379 2.55567 2.55906 2.56919 2.57458 2.58070 2.59515 2.59905 2.60258 2.60656 2.60974 2.61074 2.62983 2.64313 2.65948 2.66251 2.66751 2.66874 2.68597 2.68971 2.70310 2.70680 2.71623 2.72214 2.74363 2.75730 2.76175 2.76409 2.77328 2.77674 2.78885 2.78898 2.79237 2.80288 2.81614 2.81799 2.83857 2.84756 2.85316 2.86137 2.86888 2.87548 2.89819 2.89914 2.91268 2.93461 2.93926 2.94967 2.95424 2.97184 2.97233 2.99594 3.00538 3.01214 3.02858 3.05918 3.06985 3.08986 3.11298 3.12555 3.14912 3.17563 3.18683 3.19623 3.20006 3.20825 3.22184 3.23638 3.24515 3.27875 3.28125 3.30715 3.33909 3.35312 3.39219 3.41331 3.45404 3.48283 3.50850 3.56058 3.56407 3.62455 3.64664 3.67854 3.73811 3.77484 3.77999 3.78195 3.78671 3.79490 3.80375 3.80840 3.81649 3.81807 3.82504 3.83143 3.84542 3.85291 3.85818 3.86545 3.87489 3.90399 4.00929 4.01442 4.04780 4.16136 4.17543 4.19869 4.25841 4.27988 4.28791 4.30529 4.30828 4.36096 4.45995 4.60205 4.85560 4.89145 5.08540 5.26051 5.51885 5.80638 7.99770 9.79514 17.33386 17.54331 17.61088 23.56055 23.61912 23.77287 23.82244 23.87550 23.88317 23.95715 23.96814 23.97911 23.97945 23.98232 23.98717 23.99077 24.00129 24.02193 24.03862 24.06656 24.10815 24.18959 25.85782 26.27830 26.65898 35.51039 35.60637 50.03970 189.18033 215.79202 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 0.307644 -0.653288 -0.396836 0.330152 0.106413 0.420500 -0.383287 0.726984 -0.612699 -0.582186 -0.617898 -0.343764 -0.340283 -0.479509 -0.455211 -0.373993 0.397510 -0.429415 -0.486013 -0.858987 -0.363963 -0.103920 1.082330 -0.117457 0.151728 0.154504 0.149799 0.160291 0.153347 0.152191 0.151906 0.149462 0.154269 0.167703 0.162109 0.172664 0.167549 0.172661 0.162035 0.165028 0.164912 0.178086 0.162335 0.160346 0.153520 0.155020 0.246180 0.243313 0.216216 -0.00000 -4.9405 -7.2700 0.0870 8.7902 -150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058 8.7657 -13.4392 4.6736 -25.2226 -0.3094 0.2058 -70.1429 -5.6519 1.4942 -17.5129 -119.0256 3.9195 -2.7850 -4.0502 -2.0533 -1.3190 -19904.8944 -1857.1945 -772.6691 -827.1720 -14.3682 -81.7336 -0.3771 -9.8871 1.5136 -4161.0324 -3633.0648 -443.9908 6.2947 13.2975 9.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction PyridabenCONF192 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5501999 RMSD=3.443e-10 Dipole=1.5235814,1.7276698,-2.5795275 Quadrupole=11.4086728,-1.9176902,-9.4909826,-8.8486759,12.9885814,8.3641525 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.6600483411 -1.6489271017 2.6204431948 0 0.2339579349 -0.2783608666 0.4485656097 0 -4.5133868022 -1.1561896458 2.1034830647 0 -4.2722612364 0.1292818424 0.1953251045 0 -3.4959895286 0.7087704396 -0.7237881771 0 6.7095867522 0.4260754402 -0.9013508656 0 -5.7763169094 0.3323878138 0.0197120134 0 5.1750237987 0.469915638 -0.9538757224 0 7.1661686357 0.2972729883 0.5688865834 0 7.2894821973 -0.7583104138 -1.6919291656 0 7.2777382398 1.7327205909 -1.4985856602 0 -6.3259867978 1.0696009787 1.2505479812 0 -6.4436735987 -1.0365654471 -0.1824010368 0 -6.0352228114 1.1917437045 -1.2217792106 0 4.4088190154 -0.4667432624 -1.6579585745 0 4.4829180611 1.4875671006 -0.2755101079 0 2.3396059224 0.6227944057 -1.0066178764 0 3.0149805085 -0.3941534437 -1.682244914 0 3.0948870961 1.5639136256 -0.2974016891 0 -3.772426896 -0.6245784861 1.2657766167 0 0.8382342105 0.692509432 -1.0178671509 0 -1.5207734906 -0.1315477186 0.3652091608 0 -2.3289572647 -0.7237321694 1.3030448677 0 -2.2003403669 0.5952038208 -0.6584810927 0 8.2588554413 0.2636401577 0.6196655493 0 6.8280118073 1.1425404426 1.1730357174 0 6.7753559171 -0.6207493048 1.0178396311 0 8.3803700202 -0.7430836265 -1.6191383112 0 6.9423461672 -1.7175673145 -1.2977610588 0 7.0256968213 -0.7065219995 -2.7520002725 0 8.3715381954 1.7139209678 -1.467464807 0 6.9682064174 1.8498416305 -2.5414354266 0 6.9409311179 2.6110982696 -0.9427591357 0 -7.3877375526 1.270361278 1.0894189359 0 -5.8137025693 2.0265107464 1.3801624188 0 -6.2220461391 0.4861859609 2.1627124799 0 -7.508180567 -0.8792514121 -0.371293445 0 -6.3412290309 -1.6790226931 0.689357628 0 -6.0144273084 -1.5437425947 -1.0504102502 0 -5.6685453164 0.7177094231 -2.1328438473 0 -5.5870803963 2.1822384691 -1.1360158345 0 -7.1173880268 1.3115789484 -1.309286221 0 4.8876793072 -1.2704563047 -2.2012717664 0 5.0347543571 2.2365902867 0.2800757247 0 2.4495388363 -1.1359023966 -2.2372117886 0 2.5901929013 2.3624892814 0.236837414 0 0.4877487929 1.7189440227 -0.9159663143 0 0.426263201 0.2425170149 -1.9202963346 0 -1.6613002346 1.0988068611 -1.44750312 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:-1.66,-1.6489,2.6204;.234,-.2784,.4486;-4.5134,-1.1562,2.1035;-4.2723,.1293,.1953;-3.496,.7088,-.7238;6.7096,.4261,-.9014;-5.7763,.3324,.0197;5.175,.4699,-.9539;7.1662,.2973,.5689;7.2895,-.7583,-1.6919;7.2777,1.7327,-1.4986;-6.326,1.0696,1.2505;-6.4437,-1.0366,-.1824;-6.0352,1.1917,-1.2218;4.4088,-.4667,-1.658;4.4829,1.4876,-.2755;2.3396,.6228,-1.0066;3.015,-.3942,-1.6822;3.0949,1.5639,-.2974;-3.7724,-.6246,1.2658;.8382,.6925,-1.0179;-1.5208,-.1315,.3652;-2.329,-.7237,1.303;-2.2003,.5952,-.6585;8.2589,.2636,.6197;6.828,1.1425,1.173;6.7754,-.6207,1.0178;8.3804,-.7431,-1.6191;6.9423,-1.7176,-1.2978;7.0257,-.7065,-2.752;8.3715,1.7139,-1.4675;6.9682,1.8498,-2.5414;6.9409,2.6111,-.9428;-7.3877,1.2704,1.0894;-5.8137,2.0265,1.3802;-6.222,.4862,2.1627;-7.5082,-.8793,-.3713;-6.3412,-1.679,.6894;-6.0144,-1.5437,-1.0504;-5.6685,.7177,-2.1328;-5.5871,2.1822,-1.136;-7.1174,1.3116,-1.3093;4.8877,-1.2705,-2.2013;5.0348,2.2366,.2801;2.4495,-1.1359,-2.2372;2.5902,2.3625,.2368;.4877,1.7189,-.916;.4263,.2425,-1.9203;-1.6613,1.0988,-1.4475; 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 CONF192 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 2257.5417123209 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 -0.0543315345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191044 0.000000 2.941357 5.103589 0.000000 3.983325 4.531701 2.313362 0.000000 4.484786 4.032536 3.536472 1.335355 0.000000 9.314476 6.652238 11.725516 11.040461 10.211035 0.000000 5.256717 6.056429 2.855338 1.527834 2.427828 12.520181 0.000000 7.998966 5.190462 10.288681 9.523019 8.677354 1.536087 10.995392 0.000000 9.268154 6.957110 11.869269 11.445761 10.748114 1.544880 12.954179 2.512622 0.000000 9.974159 7.388673 12.404482 11.748339 10.927764 1.537551 13.222498 2.554251 2.498149 0.000000 10.406054 7.579623 12.662991 11.783159 10.849977 1.544929 13.216449 2.512527 2.519405 2.498551 0.000000 5.571175 6.744854 2.994522 2.493087 3.469450 13.227659 1.536417 11.725713 13.531423 14.049214 13.894560 0.000000 5.577992 6.750093 2.994258 2.493373 3.468161 13.253847 1.536310 11.741328 13.695670 13.818671 14.059816 2.550124 0.000000 6.478753 6.652359 4.345819 2.499008 2.632293 12.771809 1.531935 11.236656 13.352277 13.474848 13.326823 2.492361 2.492489 0.000000 7.518872 4.680000 9.707190 8.896688 8.046148 2.581301 10.353269 1.400047 3.625677 2.895580 3.618527 11.227458 10.967158 10.583895 0.000000 7.480654 4.657945 9.673808 8.872417 8.029349 2.544896 10.328286 1.405277 3.054446 3.863549 3.060561 10.924101 11.214737 10.564763 2.394991 0.000000 5.857775 2.713557 7.733112 6.738324 5.843078 4.375673 8.185713 2.840026 5.087621 5.184436 5.085186 8.965876 8.976570 8.396890 2.427546 2.424075 0.000000 6.476378 3.505403 8.461014 7.543417 6.672916 3.864283 8.983954 2.437811 4.772633 4.289996 4.767434 9.899370 9.598352 9.199635 1.395939 2.770310 1.395273 0.000000 6.437824 3.483584 8.429059 7.521690 6.659785 3.837380 8.961890 2.440237 4.350881 4.993201 4.355179 9.559987 9.887358 9.184329 2.775085 1.390301 1.399694 2.399625 0.000000 2.710453 4.103513 1.238299 1.401430 2.410934 10.755135 2.546377 9.283407 10.999470 11.451277 11.632055 3.064497 3.066351 3.821937 8.689414 8.659529 6.639026 7.403568 7.375163 0.000000 4.996103 1.859614 6.465320 5.282634 4.344219 5.878549 6.705113 4.342970 6.535805 6.646641 6.540668 7.524225 7.530862 6.894579 3.808236 3.803542 1.503032 2.521995 2.524064 5.311115 0.000000 2.721749 1.762834 3.609324 2.769039 2.406975 8.345894 4.294677 6.850945 8.699904 9.068917 9.184935 5.031566 5.035264 4.964865 6.274204 6.251109 4.165750 4.983382 4.961649 2.474681 2.856027 0.000000 1.743262 2.738070 2.366316 2.393973 2.742641 9.374257 3.827090 7.926425 9.578040 10.073998 10.303975 4.381215 4.385807 4.876493 7.364185 7.333712 5.379885 6.130110 6.100233 1.447351 4.174144 1.372363 0.000000 4.009911 2.813268 4.005747 2.288870 1.302255 8.914841 3.649195 7.382341 9.451280 9.641408 9.582990 4.570602 4.571127 3.921669 6.768137 6.753438 4.553358 5.406153 5.395203 2.768049 3.061301 1.427558 2.367217 0.000000 10.297848 8.045000 12.936298 12.539019 11.839738 2.177179 14.048158 3.468227 1.094383 2.706942 2.758220 14.620712 14.781685 14.442056 4.532528 4.069034 6.149090 5.764522 5.403544 12.081314 7.611246 9.790917 10.655688 10.542218 0.000000 9.051765 6.784200 11.609359 11.189221 10.505765 2.197823 12.682886 2.776427 1.092622 3.469036 2.772747 13.154429 13.517520 13.084356 4.056700 2.777912 5.016654 5.005323 4.034348 10.747121 6.393748 8.483991 9.346120 9.228498 1.768049 0.000000 8.647632 6.575043 11.353459 11.103554 10.502449 2.187112 12.627320 2.763743 1.094102 2.761539 3.481897 13.211988 13.279918 13.130573 3.575487 3.372391 5.031969 4.634892 4.477551 10.550697 6.412345 8.336127 9.109361 9.211499 1.772416 1.770889 0.000000 10.936389 8.417565 13.426747 12.811806 11.998227 2.161867 14.291755 3.491158 2.709996 1.093420 2.712920 15.092974 14.896396 14.550284 3.981343 4.687352 6.223475 5.377094 5.916549 12.491087 7.701056 10.116534 11.100866 10.708189 2.457743 3.709667 3.089448 0.000000 9.452948 7.079791 11.963169 11.463314 10.731981 2.192378 12.949998 2.833155 2.755731 1.093639 3.472363 13.795320 13.449659 13.299893 2.848344 4.167334 5.171777 4.162145 5.154782 11.071256 6.568637 8.769568 9.680339 9.452318 3.055308 3.781286 2.567665 1.766583 0.000000 10.256386 7.520283 12.527105 11.705945 10.808450 2.192625 13.139759 2.835886 3.472121 1.093625 2.753993 14.051422 13.716257 13.286558 2.846484 4.172859 5.174253 4.162667 5.160542 11.521663 6.576412 9.115358 10.195746 9.549716 3.718874 4.343273 3.779116 1.766310 1.773125 0.000000 11.342507 8.594217 13.675178 12.850744 11.933214 2.177410 14.292730 3.468289 2.757995 2.707980 1.094404 14.960614 15.123064 14.418315 4.527110 4.073495 6.147125 5.760453 5.406903 12.665507 7.615516 10.228503 11.318943 10.661641 2.544037 3.111461 3.765000 2.461697 3.721089 3.052845 0.000000 10.645805 7.669384 12.745135 11.696080 10.682007 2.187206 13.087590 2.764063 3.481919 2.761763 1.094104 13.846425 13.920306 13.086778 3.563364 3.382650 5.028444 4.626199 4.485537 11.660996 6.421623 9.188975 10.384631 9.443616 3.764886 3.783811 4.336986 3.093234 3.778068 2.565665 1.772351 0.000000 10.238216 7.434262 12.436778 11.540812 10.611132 2.197626 12.955588 2.775467 2.773011 3.469245 1.092671 13.535063 13.893568 13.056531 4.049223 2.783769 5.012946 4.999146 4.037962 11.407159 6.397619 8.990736 10.104235 9.365228 3.112660 2.577984 3.783676 3.712143 4.343199 3.779834 1.768299 1.770882 0.000000 6.608533 7.803812 3.895942 3.436227 4.329989 14.262207 2.149591 12.752989 14.595686 15.075549 14.899252 1.092512 2.798338 2.679014 12.236191 11.950844 9.971656 10.893543 10.578037 4.085630 8.511238 6.075450 5.441811 5.515440 15.685982 14.216570 14.288969 16.125243 14.831643 15.046982 15.971511 14.819313 14.534031 0.000000 5.683307 6.538693 3.513345 2.716497 3.396298 12.829633 2.173080 11.341201 13.119660 13.743596 13.407435 1.093120 3.495841 2.741534 10.952006 10.442802 8.610667 9.653165 9.076959 3.347860 7.195719 4.910864 4.439959 4.388746 14.202921 12.674275 12.869486 14.769501 13.561201 13.762064 14.471619 13.371138 12.977611 1.770277 0.000000 5.057672 6.723304 2.370743 2.792786 3.976533 13.289817 2.194261 11.815523 13.484074 14.105617 14.042903 1.087760 2.804897 3.462297 11.336706 11.024697 9.130455 10.043971 9.696335 2.835300 7.746368 5.070954 4.166422 4.913770 14.564581 13.103979 13.094598 15.134202 13.788859 14.180256 15.088347 14.070228 13.690258 1.767972 1.775311 0.000000 6.613890 7.808582 3.894869 3.436476 4.329404 14.287398 2.149490 12.768059 14.751430 14.856969 15.057111 2.797495 1.092521 2.679916 11.993354 12.222825 9.981918 10.615594 10.881156 4.086650 8.517695 6.078696 5.445360 5.516309 15.839433 14.560186 14.353255 15.938058 14.504442 14.728584 16.127356 14.890374 14.875683 2.601734 3.792401 3.152736 0.000000 5.063936 6.727029 2.369412 2.791892 3.974157 13.314863 2.193929 11.829718 13.651742 13.867751 14.209270 2.805370 1.087754 3.462280 11.069916 11.319029 9.139562 9.737250 10.026496 2.835993 7.751353 5.073120 4.169834 4.912813 14.728926 13.476797 13.163307 14.930861 13.431437 13.837030 15.252196 14.143266 14.052926 3.155011 3.806110 2.621661 1.768160 0.000000 5.696213 6.549079 3.514308 2.717721 3.394558 12.876449 2.172953 11.369607 13.406699 13.342506 13.697362 3.495861 1.093124 2.740928 10.496338 10.953701 8.630508 9.124197 9.654230 3.352037 7.208388 4.918455 4.449029 4.390440 14.483866 13.307444 12.988769 14.428260 12.960300 13.177298 14.756094 13.501420 13.605720 3.792628 4.323735 3.806294 1.770324 1.775357 0.000000 6.653026 6.518848 4.774134 2.777810 2.589501 12.442660 2.189426 10.910287 13.122728 13.049273 13.001492 3.464592 2.735422 1.090504 10.157840 10.348651 8.087514 8.766008 8.993479 4.116749 6.601666 4.915844 5.003592 3.770570 14.204048 12.933416 12.906160 14.133996 12.870995 12.788885 14.091100 12.693942 12.806253 3.693782 3.751699 4.337254 3.006260 3.763197 2.530901 0.000000 6.649090 6.515361 4.774125 2.777742 2.591081 12.423655 2.189398 10.898996 13.004044 13.219748 12.877775 2.734892 3.464655 1.090535 10.354107 10.130543 8.079664 8.996200 8.744264 4.115798 6.596811 4.913465 5.000905 3.770507 14.088058 12.670722 12.857903 14.278676 13.123307 13.039881 13.970405 12.638074 12.536839 3.004404 2.531158 3.763161 3.694340 4.337057 3.751385 1.773456 0.000000 7.347784 7.724004 4.951535 3.428765 3.717622 13.861304 2.126858 12.326317 14.442172 14.559834 14.402529 2.690283 2.690268 1.092291 11.667795 11.647608 9.486873 10.281708 10.265386 4.644181 7.984992 6.017362 5.822013 5.011397 15.532157 14.165616 14.218219 15.636437 14.382350 14.359004 15.494958 14.149625 14.123011 2.414244 3.073086 3.679359 2.415013 3.679769 3.071872 1.769201 1.769156 0.000000 8.140326 5.446376 10.340407 9.571178 8.739920 2.808445 11.010118 2.160430 3.914469 2.508063 3.901951 11.963997 11.512172 11.239734 1.081874 3.388080 3.391795 2.131736 3.856485 9.350670 4.653137 6.996585 8.041081 7.490054 4.655746 4.579672 3.787891 3.579929 2.288645 2.278693 4.645670 3.765709 4.567950 12.960334 11.756540 12.064665 12.536315 11.602200 10.966088 10.742037 11.080454 12.311953 0.000000 8.086714 5.422270 10.295765 9.542980 8.724424 2.734739 10.980575 2.159502 2.896082 4.235803 2.906630 11.461681 11.944946 11.220146 3.384639 1.083621 3.394664 3.853700 2.132852 9.312590 4.656138 6.970672 8.002139 7.478077 3.795086 2.282563 3.426132 4.866068 4.665173 4.671108 3.802789 3.442199 2.295450 12.486270 10.906115 11.546592 12.940555 12.037962 11.753532 11.076543 10.715953 12.290496 4.298615 0.000000 6.383472 3.585746 8.205143 7.259513 6.406448 4.729937 8.655304 3.413777 5.672281 4.885178 5.664457 9.697348 9.128053 8.856648 2.149904 3.855580 2.149293 1.085313 3.386494 7.158578 2.725104 4.852288 5.961319 5.206774 6.623340 5.999343 5.438146 5.975875 4.626686 4.624997 6.616954 5.424535 5.990678 10.659671 9.558630 9.858341 10.134283 9.281023 8.556492 8.327668 8.764128 9.918533 2.442115 4.939006 0.000000 6.311703 3.545527 8.144097 7.216801 6.379593 4.691969 8.612023 3.417745 5.031394 5.961783 5.037994 9.066280 9.661267 8.825871 3.860338 2.147184 2.153024 3.385617 1.085288 7.103817 2.726257 4.810067 5.904202 5.184024 6.056852 4.508198 5.198583 6.827546 6.159796 6.166496 6.062115 5.210433 4.514662 10.073665 8.487964 9.213309 10.623364 9.813709 9.537041 8.747997 8.293673 9.885952 4.941772 2.448183 4.287126 0.000000 5.334958 2.432197 6.511131 5.140009 4.114311 6.354761 6.483560 4.850985 6.987648 7.280281 6.814954 7.179305 7.495036 6.551383 4.550008 4.052789 2.153865 3.382198 2.683995 5.329277 1.089400 3.016603 4.338722 2.924878 8.053954 6.700381 6.981961 8.297560 7.322377 7.211010 7.903057 6.682486 6.514616 8.139170 6.713799 7.484604 8.425092 7.794753 7.276091 6.354779 6.096443 7.626189 5.472469 4.730088 3.707352 2.482615 0.000000 5.343086 2.433064 6.522831 5.154106 4.127116 6.368053 6.499516 4.851433 7.185079 6.939566 7.024333 7.505411 7.200859 6.568086 4.053717 4.551035 2.154135 2.676467 3.391376 5.341527 1.089308 3.025626 4.349116 2.935236 8.234158 7.166668 7.049032 8.020593 6.832922 6.718998 8.093051 6.765081 7.000475 8.436436 7.280991 7.805790 8.161689 7.503437 6.740172 6.116999 6.366939 7.643487 4.719350 5.482350 2.468627 3.718884 1.786700 0.000000 4.908995 3.013913 5.082215 3.233571 2.010467 8.415616 4.435480 6.882914 9.090242 9.144678 8.961633 5.388843 5.388079 4.380729 6.272287 6.267066 4.053174 4.914431 4.915320 3.845621 2.568528 2.195324 3.366442 1.080156 10.167604 8.884681 8.956113 10.210640 9.054122 8.967990 10.051697 8.730929 8.748724 6.265580 5.108696 5.848877 6.265537 5.846729 5.107883 4.083251 4.084434 5.461984 7.005049 7.008297 4.745162 4.744375 2.299024 2.305360 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:2.1488,2.8713,-.0134;-.0883,.5959,-.0328;4.8774,1.7733,.0042;4.3159,-.4709,.0048;3.3941,-1.4371,-.0047;-6.7143,.0069,.0183;5.7702,-.9388,.0217;-5.2051,-.2756,-.0285;-6.9604,1.3435,.7528;-7.3358,.106,-1.3846;-7.4229,-1.1329,.7835;6.4438,-.4238,1.3029;6.4718,-.4307,-1.2471;5.815,-2.4701,.0265;-4.4954,-.4334,-1.225;-4.4794,-.3887,1.1695;-2.4142,-.8018,-.0307;-3.1231,-.6892,-1.2273;-3.1127,-.6439,1.1719;4.0041,.8954,-.0004;-.9336,-1.0605,-.0318;1.6293,.1996,-.0195;2.5858,1.1838,-.0111;2.1266,-1.1385,-.0167;-8.0331,1.557,.7917;-6.5863,1.316,1.7791;-6.4668,2.1695,.232;-8.4061,.3099,-1.293;-6.8908,.9164,-1.9687;-7.221,-.8255,-1.9459;-8.5001,-.9436,.8236;-7.2638,-2.0933,.2843;-7.0584,-1.2182,1.81;7.4625,-.8166,1.3414;5.9065,-.7821,2.1848;6.4938,.6623,1.3359;7.4916,-.8223,-1.2602;6.5207,.6552,-1.2856;5.9549,-.7953,-2.1387;5.3526,-2.8971,-.864;5.3335,-2.892,.9094;6.868,-2.7604,.0387;-5.0025,-.3597,-2.1778;-4.9877,-.2772,2.12;-2.6015,-.8062,-2.1718;-2.581,-.7257,2.1145;-.6245,-1.6013,.8619;-.6257,-1.6031,-.9248;1.4611,-1.9892,-.0243; 0.6004288 0.0646286 0.0611836 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= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55019992919 -1782.55019992927 -0.000000000084 -1782.55019993 2 1.776648290207e+03 -8.702313825567e+03 2.885614549027e+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 4.0945 302.81 0.1809 0.000 97 98 0.69862 -1782.39973040 2 Singlet-A 4.1895 295.94 0.0002 0.000 93 98 0.23749 96 98 0.66369 3 Singlet-A 4.3446 285.38 0.0033 0.000 93 98 0.65632 96 98 -0.23759 4 Singlet-A 4.3835 282.85 0.2561 0.000 94 98 -0.14159 95 98 0.66818 97 100 0.12354 5 Singlet-A 4.6647 265.79 0.0095 0.000 94 98 0.68403 95 98 0.15956 6 Singlet-A 5.0651 244.78 0.0022 0.000 94 99 -0.13744 95 99 -0.20849 96 100 -0.15639 96 101 0.25187 97 99 0.57269 7 Singlet-A 5.2142 237.78 0.0064 0.000 94 99 0.38055 95 99 0.15543 96 100 0.22288 96 101 -0.34416 97 99 0.34407 97 102 -0.16562 8 Singlet-A 5.2938 234.21 0.6797 0.000 94 100 0.10468 95 98 -0.10942 95 100 -0.14590 96 99 -0.10930 97 100 0.65132 9 Singlet-A 5.3026 233.82 0.0011 0.000 94 99 0.10323 97 99 0.10176 97 102 0.63219 97 104 0.12847 97 105 -0.12802 10 Singlet-A 5.3688 230.94 0.0021 0.000 91 98 0.41580 93 100 0.48411 93 101 0.17219 96 100 0.13741 PT20824.900S Fri Sep 6 01:14:21 2024 -101.57244 -88.87524 -19.10340 -14.41104 -14.37410 -10.29864 -10.25671 -10.24799 -10.23197 -10.22851 -10.21155 -10.18856 -10.18526 -10.18219 -10.17562 -10.17544 -10.17148 -10.17147 -10.15560 -10.15468 -10.15464 -10.15031 -10.15022 -10.14874 -9.48698 -7.96096 -7.25157 -7.24200 -7.24126 -5.92493 -5.92059 -5.91519 -1.07783 -1.02970 -0.90883 -0.87410 -0.87051 -0.83494 -0.81648 -0.80140 -0.78262 -0.74959 -0.73932 -0.69608 -0.69095 -0.68471 -0.68041 -0.67948 -0.66174 -0.63540 -0.60787 -0.59590 -0.58531 -0.56270 -0.54798 -0.51408 -0.49659 -0.48842 -0.47937 -0.47806 -0.46525 -0.45378 -0.44594 -0.44139 -0.44106 -0.43539 -0.43365 -0.42829 -0.42719 -0.42230 -0.40984 -0.39631 -0.39169 -0.39143 -0.38384 -0.38112 -0.37574 -0.37261 -0.36976 -0.36815 -0.36259 -0.35974 -0.35294 -0.35026 -0.34363 -0.34085 -0.32918 -0.32681 -0.32253 -0.32161 -0.31532 -0.31444 -0.27278 -0.26175 -0.25507 -0.24609 -0.24061 -0.07312 -0.02669 -0.02288 -0.01457 -0.00860 0.00256 0.00509 0.01164 0.02042 0.02505 0.03070 0.03288 0.03319 0.03660 0.04126 0.04298 0.04550 0.04870 0.05590 0.05692 0.05947 0.06023 0.06305 0.06386 0.06601 0.06939 0.07306 0.07520 0.07916 0.07969 0.08035 0.08745 0.09255 0.09313 0.09532 0.09912 0.10039 0.10626 0.10788 0.10986 0.11105 0.11293 0.12018 0.12216 0.12617 0.12739 0.12785 0.12966 0.13300 0.13557 0.13912 0.14430 0.14551 0.14926 0.15123 0.15269 0.15548 0.15763 0.16068 0.16155 0.16425 0.16812 0.17224 0.17540 0.17959 0.18346 0.18560 0.18892 0.19047 0.19423 0.19581 0.19645 0.19862 0.19975 0.20316 0.20702 0.21108 0.21164 0.21267 0.21531 0.21550 0.21845 0.22089 0.22251 0.22612 0.22705 0.22734 0.23281 0.23564 0.23787 0.23848 0.24195 0.24630 0.24764 0.25043 0.25111 0.25470 0.25718 0.25979 0.26052 0.26376 0.26511 0.26700 0.26989 0.27163 0.27404 0.27829 0.27957 0.28056 0.28385 0.28414 0.28635 0.29024 0.29310 0.29790 0.30367 0.30527 0.30677 0.31141 0.31718 0.31902 0.32179 0.32410 0.32557 0.32974 0.33285 0.33464 0.34096 0.34937 0.35000 0.35307 0.35441 0.35896 0.36178 0.36427 0.36789 0.37197 0.37743 0.38600 0.39203 0.39694 0.41145 0.41608 0.41920 0.42768 0.43447 0.44145 0.44235 0.45227 0.46387 0.46528 0.46684 0.47462 0.47929 0.48305 0.49298 0.49818 0.49906 0.50085 0.51239 0.52246 0.52863 0.53451 0.54114 0.54550 0.55191 0.55267 0.55383 0.55676 0.55824 0.56191 0.57058 0.57339 0.57944 0.58798 0.59016 0.59764 0.60163 0.60346 0.60578 0.61562 0.62034 0.62278 0.62922 0.63085 0.63506 0.63989 0.64558 0.65233 0.65784 0.65873 0.66171 0.66364 0.66875 0.67063 0.67861 0.67985 0.68155 0.68651 0.69276 0.69733 0.70072 0.70512 0.70965 0.71721 0.72207 0.72532 0.72904 0.73243 0.73341 0.73576 0.73991 0.74730 0.75108 0.75494 0.75582 0.76245 0.76440 0.76914 0.77413 0.78062 0.78168 0.78761 0.79041 0.79400 0.79894 0.81539 0.83068 0.83166 0.84252 0.84836 0.85153 0.85301 0.86383 0.86455 0.86845 0.87143 0.87390 0.87919 0.88058 0.89884 0.91087 0.91993 0.92338 0.92795 0.93288 0.94181 0.94482 0.94965 0.96051 0.96707 0.96804 0.97838 0.98582 0.98953 0.99314 1.01168 1.01435 1.01993 1.02929 1.04002 1.04348 1.05239 1.07234 1.07822 1.08802 1.09082 1.09303 1.09700 1.10981 1.11901 1.13791 1.14172 1.15348 1.16060 1.16427 1.17417 1.18318 1.19780 1.20307 1.21961 1.23447 1.23972 1.24485 1.25352 1.25465 1.25978 1.27348 1.28108 1.29630 1.31266 1.31802 1.34382 1.36570 1.38384 1.39497 1.40140 1.41366 1.43738 1.44287 1.44319 1.45319 1.46515 1.46548 1.46628 1.47731 1.47905 1.48039 1.49074 1.49963 1.51083 1.51331 1.52105 1.52290 1.52700 1.53054 1.53843 1.54110 1.54514 1.55345 1.57074 1.57219 1.57445 1.57641 1.57984 1.58402 1.58693 1.59100 1.60611 1.61672 1.63424 1.64184 1.64714 1.65910 1.66140 1.66321 1.67044 1.67274 1.67667 1.67873 1.68773 1.69714 1.70165 1.70756 1.71048 1.71109 1.71823 1.71939 1.73009 1.74047 1.75516 1.76766 1.77611 1.77862 1.78006 1.78365 1.78626 1.78905 1.79805 1.80963 1.81476 1.83162 1.83975 1.84149 1.85003 1.85211 1.86143 1.86479 1.89337 1.90199 1.91265 1.92738 1.92864 1.93287 1.93604 1.94961 1.96013 1.97515 1.98340 1.99570 2.00045 2.00318 2.00593 2.01159 2.01800 2.02891 2.03347 2.04241 2.05778 2.07246 2.07769 2.08674 2.09086 2.11043 2.12160 2.12934 2.13218 2.14099 2.14515 2.16512 2.18562 2.18787 2.20919 2.21140 2.21871 2.21987 2.22554 2.23418 2.25121 2.25436 2.27786 2.28487 2.29486 2.31857 2.32883 2.33221 2.34605 2.38009 2.39237 2.40375 2.41356 2.42297 2.42397 2.43258 2.43916 2.44258 2.45728 2.46329 2.46461 2.49720 2.50344 2.50667 2.52400 2.52954 2.53200 2.53269 2.53517 2.54007 2.54360 2.54845 2.55379 2.55567 2.55906 2.56919 2.57458 2.58070 2.59515 2.59905 2.60258 2.60656 2.60974 2.61074 2.62983 2.64313 2.65948 2.66251 2.66751 2.66874 2.68597 2.68971 2.70310 2.70680 2.71623 2.72214 2.74363 2.75730 2.76175 2.76409 2.77328 2.77674 2.78885 2.78898 2.79237 2.80288 2.81614 2.81799 2.83857 2.84756 2.85316 2.86137 2.86888 2.87548 2.89819 2.89914 2.91268 2.93461 2.93926 2.94967 2.95424 2.97184 2.97233 2.99594 3.00538 3.01214 3.02858 3.05918 3.06985 3.08986 3.11298 3.12555 3.14912 3.17563 3.18683 3.19623 3.20006 3.20825 3.22184 3.23638 3.24515 3.27875 3.28125 3.30715 3.33909 3.35312 3.39219 3.41331 3.45404 3.48283 3.50850 3.56058 3.56407 3.62455 3.64664 3.67854 3.73811 3.77484 3.77999 3.78195 3.78671 3.79490 3.80375 3.80840 3.81649 3.81807 3.82504 3.83143 3.84542 3.85291 3.85818 3.86545 3.87489 3.90399 4.00929 4.01442 4.04780 4.16136 4.17543 4.19869 4.25841 4.27988 4.28791 4.30529 4.30828 4.36096 4.45995 4.60205 4.85560 4.89145 5.08540 5.26051 5.51885 5.80638 7.99770 9.79514 17.33386 17.54331 17.61088 23.56055 23.61912 23.77287 23.82244 23.87550 23.88317 23.95715 23.96814 23.97911 23.97945 23.98232 23.98717 23.99077 24.00129 24.02193 24.03862 24.06656 24.10815 24.18959 25.85782 26.27830 26.65898 35.51039 35.60637 50.03970 189.18033 215.79202 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 0.307644 -0.653288 -0.396836 0.330152 0.106413 0.420500 -0.383287 0.726984 -0.612699 -0.582186 -0.617898 -0.343764 -0.340283 -0.479509 -0.455211 -0.373993 0.397510 -0.429415 -0.486013 -0.858987 -0.363963 -0.103920 1.082330 -0.117457 0.151728 0.154504 0.149799 0.160291 0.153347 0.152191 0.151906 0.149462 0.154269 0.167703 0.162109 0.172664 0.167549 0.172661 0.162035 0.165028 0.164912 0.178086 0.162335 0.160346 0.153520 0.155020 0.246180 0.243313 0.216216 -0.00000 -4.9405 -7.2700 0.0870 8.7902 -150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058 8.7657 -13.4392 4.6736 -25.2226 -0.3094 0.2058 -70.1429 -5.6519 1.4942 -17.5129 -119.0256 3.9195 -2.7850 -4.0502 -2.0533 -1.3190 -19904.8944 -1857.1945 -772.6691 -827.1720 -14.3682 -81.7336 -0.3771 -9.8871 1.5136 -4161.0324 -3633.0648 -443.9908 6.2947 13.2975 9.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Pyridaben CONF192 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5501999 RMSD=4.096e-10 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.6600483411 -1.6489271017 2.6204431948 0 0.2339579349 -0.2783608666 0.4485656097 0 -4.5133868022 -1.1561896458 2.1034830647 0 -4.2722612364 0.1292818424 0.1953251045 0 -3.4959895286 0.7087704396 -0.7237881771 0 6.7095867522 0.4260754402 -0.9013508656 0 -5.7763169094 0.3323878138 0.0197120134 0 5.1750237987 0.469915638 -0.9538757224 0 7.1661686357 0.2972729883 0.5688865834 0 7.2894821973 -0.7583104138 -1.6919291656 0 7.2777382398 1.7327205909 -1.4985856602 0 -6.3259867978 1.0696009787 1.2505479812 0 -6.4436735987 -1.0365654471 -0.1824010368 0 -6.0352228114 1.1917437045 -1.2217792106 0 4.4088190154 -0.4667432624 -1.6579585745 0 4.4829180611 1.4875671006 -0.2755101079 0 2.3396059224 0.6227944057 -1.0066178764 0 3.0149805085 -0.3941534437 -1.682244914 0 3.0948870961 1.5639136256 -0.2974016891 0 -3.772426896 -0.6245784861 1.2657766167 0 0.8382342105 0.692509432 -1.0178671509 0 -1.5207734906 -0.1315477186 0.3652091608 0 -2.3289572647 -0.7237321694 1.3030448677 0 -2.2003403669 0.5952038208 -0.6584810927 0 8.2588554413 0.2636401577 0.6196655493 0 6.8280118073 1.1425404426 1.1730357174 0 6.7753559171 -0.6207493048 1.0178396311 0 8.3803700202 -0.7430836265 -1.6191383112 0 6.9423461672 -1.7175673145 -1.2977610588 0 7.0256968213 -0.7065219995 -2.7520002725 0 8.3715381954 1.7139209678 -1.467464807 0 6.9682064174 1.8498416305 -2.5414354266 0 6.9409311179 2.6110982696 -0.9427591357 0 -7.3877375526 1.270361278 1.0894189359 0 -5.8137025693 2.0265107464 1.3801624188 0 -6.2220461391 0.4861859609 2.1627124799 0 -7.508180567 -0.8792514121 -0.371293445 0 -6.3412290309 -1.6790226931 0.689357628 0 -6.0144273084 -1.5437425947 -1.0504102502 0 -5.6685453164 0.7177094231 -2.1328438473 0 -5.5870803963 2.1822384691 -1.1360158345 0 -7.1173880268 1.3115789484 -1.309286221 0 4.8876793072 -1.2704563047 -2.2012717664 0 5.0347543571 2.2365902867 0.2800757247 0 2.4495388363 -1.1359023966 -2.2372117886 0 2.5901929013 2.3624892814 0.236837414 0 0.4877487929 1.7189440227 -0.9159663143 0 0.426263201 0.2425170149 -1.9202963346 0 -1.6613002346 1.0988068611 -1.44750312 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:-1.66,-1.6489,2.6204;.234,-.2784,.4486;-4.5134,-1.1562,2.1035;-4.2723,.1293,.1953;-3.496,.7088,-.7238;6.7096,.4261,-.9014;-5.7763,.3324,.0197;5.175,.4699,-.9539;7.1662,.2973,.5689;7.2895,-.7583,-1.6919;7.2777,1.7327,-1.4986;-6.326,1.0696,1.2505;-6.4437,-1.0366,-.1824;-6.0352,1.1917,-1.2218;4.4088,-.4667,-1.658;4.4829,1.4876,-.2755;2.3396,.6228,-1.0066;3.015,-.3942,-1.6822;3.0949,1.5639,-.2974;-3.7724,-.6246,1.2658;.8382,.6925,-1.0179;-1.5208,-.1315,.3652;-2.329,-.7237,1.303;-2.2003,.5952,-.6585;8.2589,.2636,.6197;6.828,1.1425,1.173;6.7754,-.6207,1.0178;8.3804,-.7431,-1.6191;6.9423,-1.7176,-1.2978;7.0257,-.7065,-2.752;8.3715,1.7139,-1.4675;6.9682,1.8498,-2.5414;6.9409,2.6111,-.9428;-7.3877,1.2704,1.0894;-5.8137,2.0265,1.3802;-6.222,.4862,2.1627;-7.5082,-.8793,-.3713;-6.3412,-1.679,.6894;-6.0144,-1.5437,-1.0504;-5.6685,.7177,-2.1328;-5.5871,2.1822,-1.136;-7.1174,1.3116,-1.3093;4.8877,-1.2705,-2.2013;5.0348,2.2366,.2801;2.4495,-1.1359,-2.2372;2.5902,2.3625,.2368;.4877,1.7189,-.916;.4263,.2425,-1.9203;-1.6613,1.0988,-1.4475; 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 CONF192 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 2257.5417123209 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 -0.0543315345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191044 0.000000 2.941357 5.103589 0.000000 3.983325 4.531701 2.313362 0.000000 4.484786 4.032536 3.536472 1.335355 0.000000 9.314476 6.652238 11.725516 11.040461 10.211035 0.000000 5.256717 6.056429 2.855338 1.527834 2.427828 12.520181 0.000000 7.998966 5.190462 10.288681 9.523019 8.677354 1.536087 10.995392 0.000000 9.268154 6.957110 11.869269 11.445761 10.748114 1.544880 12.954179 2.512622 0.000000 9.974159 7.388673 12.404482 11.748339 10.927764 1.537551 13.222498 2.554251 2.498149 0.000000 10.406054 7.579623 12.662991 11.783159 10.849977 1.544929 13.216449 2.512527 2.519405 2.498551 0.000000 5.571175 6.744854 2.994522 2.493087 3.469450 13.227659 1.536417 11.725713 13.531423 14.049214 13.894560 0.000000 5.577992 6.750093 2.994258 2.493373 3.468161 13.253847 1.536310 11.741328 13.695670 13.818671 14.059816 2.550124 0.000000 6.478753 6.652359 4.345819 2.499008 2.632293 12.771809 1.531935 11.236656 13.352277 13.474848 13.326823 2.492361 2.492489 0.000000 7.518872 4.680000 9.707190 8.896688 8.046148 2.581301 10.353269 1.400047 3.625677 2.895580 3.618527 11.227458 10.967158 10.583895 0.000000 7.480654 4.657945 9.673808 8.872417 8.029349 2.544896 10.328286 1.405277 3.054446 3.863549 3.060561 10.924101 11.214737 10.564763 2.394991 0.000000 5.857775 2.713557 7.733112 6.738324 5.843078 4.375673 8.185713 2.840026 5.087621 5.184436 5.085186 8.965876 8.976570 8.396890 2.427546 2.424075 0.000000 6.476378 3.505403 8.461014 7.543417 6.672916 3.864283 8.983954 2.437811 4.772633 4.289996 4.767434 9.899370 9.598352 9.199635 1.395939 2.770310 1.395273 0.000000 6.437824 3.483584 8.429059 7.521690 6.659785 3.837380 8.961890 2.440237 4.350881 4.993201 4.355179 9.559987 9.887358 9.184329 2.775085 1.390301 1.399694 2.399625 0.000000 2.710453 4.103513 1.238299 1.401430 2.410934 10.755135 2.546377 9.283407 10.999470 11.451277 11.632055 3.064497 3.066351 3.821937 8.689414 8.659529 6.639026 7.403568 7.375163 0.000000 4.996103 1.859614 6.465320 5.282634 4.344219 5.878549 6.705113 4.342970 6.535805 6.646641 6.540668 7.524225 7.530862 6.894579 3.808236 3.803542 1.503032 2.521995 2.524064 5.311115 0.000000 2.721749 1.762834 3.609324 2.769039 2.406975 8.345894 4.294677 6.850945 8.699904 9.068917 9.184935 5.031566 5.035264 4.964865 6.274204 6.251109 4.165750 4.983382 4.961649 2.474681 2.856027 0.000000 1.743262 2.738070 2.366316 2.393973 2.742641 9.374257 3.827090 7.926425 9.578040 10.073998 10.303975 4.381215 4.385807 4.876493 7.364185 7.333712 5.379885 6.130110 6.100233 1.447351 4.174144 1.372363 0.000000 4.009911 2.813268 4.005747 2.288870 1.302255 8.914841 3.649195 7.382341 9.451280 9.641408 9.582990 4.570602 4.571127 3.921669 6.768137 6.753438 4.553358 5.406153 5.395203 2.768049 3.061301 1.427558 2.367217 0.000000 10.297848 8.045000 12.936298 12.539019 11.839738 2.177179 14.048158 3.468227 1.094383 2.706942 2.758220 14.620712 14.781685 14.442056 4.532528 4.069034 6.149090 5.764522 5.403544 12.081314 7.611246 9.790917 10.655688 10.542218 0.000000 9.051765 6.784200 11.609359 11.189221 10.505765 2.197823 12.682886 2.776427 1.092622 3.469036 2.772747 13.154429 13.517520 13.084356 4.056700 2.777912 5.016654 5.005323 4.034348 10.747121 6.393748 8.483991 9.346120 9.228498 1.768049 0.000000 8.647632 6.575043 11.353459 11.103554 10.502449 2.187112 12.627320 2.763743 1.094102 2.761539 3.481897 13.211988 13.279918 13.130573 3.575487 3.372391 5.031969 4.634892 4.477551 10.550697 6.412345 8.336127 9.109361 9.211499 1.772416 1.770889 0.000000 10.936389 8.417565 13.426747 12.811806 11.998227 2.161867 14.291755 3.491158 2.709996 1.093420 2.712920 15.092974 14.896396 14.550284 3.981343 4.687352 6.223475 5.377094 5.916549 12.491087 7.701056 10.116534 11.100866 10.708189 2.457743 3.709667 3.089448 0.000000 9.452948 7.079791 11.963169 11.463314 10.731981 2.192378 12.949998 2.833155 2.755731 1.093639 3.472363 13.795320 13.449659 13.299893 2.848344 4.167334 5.171777 4.162145 5.154782 11.071256 6.568637 8.769568 9.680339 9.452318 3.055308 3.781286 2.567665 1.766583 0.000000 10.256386 7.520283 12.527105 11.705945 10.808450 2.192625 13.139759 2.835886 3.472121 1.093625 2.753993 14.051422 13.716257 13.286558 2.846484 4.172859 5.174253 4.162667 5.160542 11.521663 6.576412 9.115358 10.195746 9.549716 3.718874 4.343273 3.779116 1.766310 1.773125 0.000000 11.342507 8.594217 13.675178 12.850744 11.933214 2.177410 14.292730 3.468289 2.757995 2.707980 1.094404 14.960614 15.123064 14.418315 4.527110 4.073495 6.147125 5.760453 5.406903 12.665507 7.615516 10.228503 11.318943 10.661641 2.544037 3.111461 3.765000 2.461697 3.721089 3.052845 0.000000 10.645805 7.669384 12.745135 11.696080 10.682007 2.187206 13.087590 2.764063 3.481919 2.761763 1.094104 13.846425 13.920306 13.086778 3.563364 3.382650 5.028444 4.626199 4.485537 11.660996 6.421623 9.188975 10.384631 9.443616 3.764886 3.783811 4.336986 3.093234 3.778068 2.565665 1.772351 0.000000 10.238216 7.434262 12.436778 11.540812 10.611132 2.197626 12.955588 2.775467 2.773011 3.469245 1.092671 13.535063 13.893568 13.056531 4.049223 2.783769 5.012946 4.999146 4.037962 11.407159 6.397619 8.990736 10.104235 9.365228 3.112660 2.577984 3.783676 3.712143 4.343199 3.779834 1.768299 1.770882 0.000000 6.608533 7.803812 3.895942 3.436227 4.329989 14.262207 2.149591 12.752989 14.595686 15.075549 14.899252 1.092512 2.798338 2.679014 12.236191 11.950844 9.971656 10.893543 10.578037 4.085630 8.511238 6.075450 5.441811 5.515440 15.685982 14.216570 14.288969 16.125243 14.831643 15.046982 15.971511 14.819313 14.534031 0.000000 5.683307 6.538693 3.513345 2.716497 3.396298 12.829633 2.173080 11.341201 13.119660 13.743596 13.407435 1.093120 3.495841 2.741534 10.952006 10.442802 8.610667 9.653165 9.076959 3.347860 7.195719 4.910864 4.439959 4.388746 14.202921 12.674275 12.869486 14.769501 13.561201 13.762064 14.471619 13.371138 12.977611 1.770277 0.000000 5.057672 6.723304 2.370743 2.792786 3.976533 13.289817 2.194261 11.815523 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4.908995 3.013913 5.082215 3.233571 2.010467 8.415616 4.435480 6.882914 9.090242 9.144678 8.961633 5.388843 5.388079 4.380729 6.272287 6.267066 4.053174 4.914431 4.915320 3.845621 2.568528 2.195324 3.366442 1.080156 10.167604 8.884681 8.956113 10.210640 9.054122 8.967990 10.051697 8.730929 8.748724 6.265580 5.108696 5.848877 6.265537 5.846729 5.107883 4.083251 4.084434 5.461984 7.005049 7.008297 4.745162 4.744375 2.299024 2.305360 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:2.1488,2.8713,-.0134;-.0883,.5959,-.0328;4.8774,1.7733,.0042;4.3159,-.4709,.0048;3.3941,-1.4371,-.0047;-6.7143,.0069,.0183;5.7702,-.9388,.0217;-5.2051,-.2756,-.0285;-6.9604,1.3435,.7528;-7.3358,.106,-1.3846;-7.4229,-1.1329,.7835;6.4438,-.4238,1.3029;6.4718,-.4307,-1.2471;5.815,-2.4701,.0265;-4.4954,-.4334,-1.225;-4.4794,-.3887,1.1695;-2.4142,-.8018,-.0307;-3.1231,-.6892,-1.2273;-3.1127,-.6439,1.1719;4.0041,.8954,-.0004;-.9336,-1.0605,-.0318;1.6293,.1996,-.0195;2.5858,1.1838,-.0111;2.1266,-1.1385,-.0167;-8.0331,1.557,.7917;-6.5863,1.316,1.7791;-6.4668,2.1695,.232;-8.4061,.3099,-1.293;-6.8908,.9164,-1.9687;-7.221,-.8255,-1.9459;-8.5001,-.9436,.8236;-7.2638,-2.0933,.2843;-7.0584,-1.2182,1.81;7.4625,-.8166,1.3414;5.9065,-.7821,2.1848;6.4938,.6623,1.3359;7.4916,-.8223,-1.2602;6.5207,.6552,-1.2856;5.9549,-.7953,-2.1387;5.3526,-2.8971,-.864;5.3335,-2.892,.9094;6.868,-2.7604,.0387;-5.0025,-.3597,-2.1778;-4.9877,-.2772,2.12;-2.6015,-.8062,-2.1718;-2.581,-.7257,2.1145;-.6245,-1.6013,.8619;-.6257,-1.6031,-.9248;1.4611,-1.9892,-.0243; 0.6004288 0.0646286 0.0611836 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= 1.06D-06 NBF= 1177 NBsUse= 1172 1.00D-06 EigRej= 8.99D-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= 1246 1246 1246 1246 1246 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55691957546 -1782.62249790616 -0.065578330700 -1782.62241226458 0.000085641579 -1782.62283531674 -0.000423052159 -1782.62290040328 -0.000065086547 -1782.62290380436 -0.000003401076 -1782.62290423202 -0.000000427663 -1782.62290424723 -0.000000015204 -1782.62290424975 -0.000000002525 -1782.62290424980 -0.000000000048 -1782.62290424993 -0.000000000131 -1782.62290425001 -0.000000000074 -1782.62290425 12 1.776354645549e+03 -8.702463540274e+03 2.885985204071e+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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0.75491 0.75847 0.75954 0.76475 0.76549 0.77145 0.77496 0.77899 0.78122 0.78635 0.78941 0.79607 0.79617 0.80162 0.80299 0.80745 0.81006 0.81569 0.82145 0.82473 0.82970 0.83511 0.84581 0.84640 0.84918 0.85316 0.85724 0.85986 0.86071 0.86878 0.87357 0.87554 0.88053 0.88416 0.89348 0.89743 0.90876 0.91034 0.91406 0.91855 0.92725 0.93074 0.93659 0.93735 0.94957 0.95293 0.95738 0.96559 0.97012 0.97324 0.97538 0.98813 0.99100 0.99676 1.00474 1.00602 1.01256 1.01573 1.01969 1.02439 1.03317 1.03540 1.03629 1.03689 1.04654 1.04918 1.05662 1.05681 1.06263 1.06448 1.06954 1.07603 1.07779 1.08896 1.09189 1.09965 1.10166 1.10523 1.10606 1.11352 1.11735 1.12715 1.12898 1.12948 1.13099 1.13652 1.14074 1.15175 1.15488 1.16173 1.17021 1.17418 1.17612 1.17860 1.18237 1.18359 1.19178 1.19385 1.19727 1.19865 1.20197 1.20216 1.20797 1.21025 1.21293 1.21674 1.21878 1.22340 1.22735 1.23329 1.23512 1.23968 1.24434 1.25074 1.25363 1.25531 1.25760 1.26029 1.26548 1.27095 1.27577 1.28419 1.28630 1.29087 1.29326 1.29755 1.29807 1.30599 1.31135 1.31636 1.31805 1.32996 1.33273 1.33772 1.33916 1.34191 1.34608 1.35152 1.35502 1.35852 1.36143 1.36744 1.37136 1.37285 1.38350 1.38898 1.39351 1.39551 1.40177 1.40486 1.40965 1.41573 1.41895 1.42341 1.42528 1.42921 1.43308 1.43676 1.43944 1.44525 1.44620 1.45133 1.45706 1.45924 1.46787 1.47749 1.48055 1.48354 1.48513 1.49008 1.49663 1.49938 1.50320 1.50638 1.50959 1.51579 1.51688 1.52719 1.53080 1.53442 1.53833 1.54490 1.54883 1.55187 1.55963 1.56409 1.57023 1.57175 1.57338 1.57926 1.58589 1.59040 1.59103 1.59597 1.59866 1.60568 1.60952 1.61679 1.62274 1.62648 1.63418 1.64358 1.64924 1.65289 1.65774 1.66315 1.67100 1.68621 1.69129 1.70290 1.70449 1.72051 1.72586 1.72871 1.73420 1.74746 1.74775 1.75514 1.76007 1.76428 1.76685 1.77943 1.78136 1.79338 1.80359 1.80793 1.81369 1.81825 1.83020 1.83327 1.83966 1.84567 1.85672 1.86459 1.87280 1.87476 1.87893 1.89232 1.90463 1.90893 1.91496 1.92147 1.92654 1.93556 1.93864 1.95494 1.96476 1.96860 1.97379 1.98328 1.98904 2.00190 2.00561 2.01041 2.01719 2.02587 2.03087 2.04612 2.04697 2.06623 2.07036 2.07512 2.07873 2.08053 2.08518 2.09079 2.09396 2.09965 2.11267 2.11754 2.12359 2.13402 2.13580 2.14656 2.15095 2.15589 2.16499 2.17246 2.17775 2.17907 2.18993 2.19731 2.20133 2.20520 2.21264 2.21735 2.22470 2.23105 2.24024 2.24849 2.25882 2.26516 2.27616 2.28746 2.29019 2.31177 2.32343 2.32954 2.33316 2.34661 2.35301 2.35906 2.37102 2.37240 2.38489 2.39690 2.40191 2.40761 2.41134 2.41699 2.46051 2.47727 2.48888 2.49142 2.49477 2.49933 2.50726 2.52246 2.54123 2.54573 2.55375 2.55998 2.56508 2.57218 2.58477 2.58981 2.59559 2.66557 2.67444 2.68739 2.69038 2.70494 2.72244 2.73674 2.74456 2.75943 2.76437 2.78465 2.79000 2.79303 2.79903 2.80567 2.81383 2.82437 2.82883 2.83217 2.83812 2.84303 2.84656 2.85657 2.87119 2.87422 2.87769 2.87952 2.88486 2.89208 2.89403 2.89664 2.90142 2.90353 2.91104 2.91786 2.92125 2.92584 2.93260 2.93794 2.94079 2.95089 2.95427 2.96158 2.96678 2.96816 2.97837 2.98447 2.99035 2.99103 2.99705 3.00488 3.00529 3.01650 3.01989 3.02720 3.04354 3.04798 3.05267 3.06050 3.06416 3.06898 3.09232 3.09600 3.10556 3.10788 3.11247 3.12164 3.12776 3.13230 3.14397 3.14753 3.15392 3.15623 3.15893 3.16338 3.16852 3.17997 3.18295 3.18532 3.18740 3.20964 3.22340 3.23305 3.23915 3.24541 3.25297 3.25559 3.26169 3.26683 3.27530 3.27931 3.28099 3.28190 3.28631 3.28797 3.28964 3.29386 3.29701 3.30583 3.31597 3.31689 3.32640 3.34007 3.34325 3.34667 3.36103 3.36487 3.37513 3.38364 3.38621 3.39178 3.39989 3.41331 3.41675 3.42204 3.42684 3.43874 3.44198 3.46062 3.46826 3.47258 3.47663 3.48008 3.48392 3.49809 3.50504 3.50961 3.52634 3.53454 3.53695 3.54430 3.56083 3.56401 3.57298 3.58448 3.58615 3.59789 3.60479 3.61470 3.63317 3.63933 3.64966 3.65283 3.65957 3.67282 3.68099 3.68311 3.68994 3.71593 3.72673 3.73634 3.75097 3.76228 3.77456 3.77854 3.80174 3.80221 3.82057 3.82443 3.82750 3.83795 3.84840 3.86353 3.86569 3.86712 3.87187 3.90074 3.90396 3.90507 3.90864 3.93283 3.93746 3.94004 3.94293 3.95100 3.96497 3.97169 3.97837 3.99061 3.99148 3.99552 4.01105 4.04374 4.04891 4.05352 4.05438 4.07584 4.08913 4.09967 4.10189 4.13096 4.13354 4.13959 4.16117 4.16501 4.19395 4.20842 4.20994 4.22246 4.23926 4.24938 4.26154 4.27144 4.27487 4.28013 4.29687 4.30466 4.31915 4.32413 4.32740 4.33688 4.34342 4.34644 4.35866 4.36048 4.36184 4.36689 4.36990 4.37140 4.37717 4.38445 4.38821 4.39753 4.39794 4.41220 4.41798 4.42409 4.42602 4.43061 4.44055 4.44187 4.45044 4.46568 4.46812 4.48559 4.48692 4.50046 4.50487 4.51536 4.51818 4.52514 4.52845 4.54265 4.55318 4.56108 4.56177 4.57252 4.58632 4.58645 4.58945 4.60243 4.60842 4.62186 4.62370 4.62719 4.63035 4.64424 4.65558 4.66245 4.67408 4.67489 4.69085 4.69582 4.71323 4.71944 4.72848 4.73252 4.73611 4.75658 4.76601 4.77857 4.78831 4.79144 4.79214 4.80709 4.81099 4.82544 4.83504 4.84711 4.86508 4.88254 4.88853 4.90832 4.91957 4.92965 4.96721 4.97016 4.99767 5.00724 5.02844 5.04540 5.11702 5.12123 5.14045 5.14104 5.15562 5.16132 5.21301 5.24388 5.26403 5.26475 5.31534 5.32761 5.34799 5.37858 5.41742 5.43021 5.43741 5.47015 5.47537 5.48438 5.49138 5.51504 5.56125 5.56237 5.58458 5.58896 5.68933 5.71658 5.74216 5.75396 5.76977 5.80367 5.80655 5.82266 5.82572 5.83612 5.84186 5.84779 5.85301 5.86333 5.88340 5.88440 5.89616 5.90033 5.90094 5.94022 5.95099 5.96495 5.98910 6.05961 6.05967 6.10621 6.19343 6.26530 6.60103 6.72828 6.88628 7.01942 7.09287 7.10179 7.14522 7.15923 7.16760 7.18986 7.19511 7.21403 7.21507 7.22265 7.26191 7.26544 7.27257 7.27654 7.28438 7.28671 7.29849 7.30513 7.31287 7.32782 7.33476 7.33549 7.34667 7.35636 7.36202 7.36407 7.38663 7.39611 7.44384 7.45459 7.45803 7.47092 7.48302 7.50103 7.51903 7.53381 7.54598 7.55816 7.57709 7.60093 7.60534 7.62652 7.63054 7.64599 7.64805 7.67568 7.68013 7.70119 7.72054 7.75990 7.76337 7.78978 7.80469 7.82644 7.83024 7.84546 7.87365 7.88428 7.89203 7.90593 7.92494 7.95109 7.97063 7.97503 7.97605 7.99609 8.01043 8.01197 8.01402 8.03617 8.06612 8.09416 8.13439 8.15043 8.19734 8.27462 8.28993 8.30642 8.32729 8.33404 8.34951 8.35115 8.37763 8.40333 8.42807 8.44557 8.48439 8.62071 8.64066 8.67227 8.70081 8.71092 8.71877 8.75627 8.93977 9.39271 10.07415 10.19381 10.44313 10.50048 10.51762 10.85107 10.86555 10.99896 11.09702 11.49268 11.92309 14.45038 14.49058 14.66840 14.83418 15.09714 17.51877 17.98110 18.12933 24.05265 24.26310 24.29651 24.34015 24.39549 24.39739 24.40708 24.44529 24.44902 24.51713 24.52761 24.94688 24.99515 25.11961 25.16643 25.34472 25.42690 25.51317 25.77947 26.08160 27.20415 28.34514 36.10528 36.29610 50.45295 189.79190 216.08694 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 -0.465083 -0.410505 -0.904632 -0.108847 -0.589269 -0.108535 -0.649052 0.766285 -0.448700 -0.529189 -0.454087 -0.235710 -0.234247 -0.204399 -0.476317 -0.498375 0.912086 -0.505918 -0.670007 0.405019 -0.087348 0.684083 0.924984 -0.310180 0.156111 0.164475 0.152824 0.153322 0.164806 0.163860 0.155955 0.153003 0.163180 0.173102 0.163713 0.182018 0.173074 0.181955 0.163589 0.174685 0.174521 0.173065 0.154614 0.153865 0.149973 0.153054 0.199545 0.195575 0.204059 -0.00000 -4.8944 -7.2099 0.0879 8.7147 -150.5264 -172.3367 -154.4949 -24.9563 -0.3130 0.1985 8.5929 -13.2174 4.6244 -24.9563 -0.3130 0.1985 -67.6265 -5.6244 1.4989 -17.0536 -117.8744 3.8778 -1.2171 -3.7012 -2.0472 -1.2796 -19917.5210 -1855.0178 -773.3590 -813.5590 -14.1939 -78.6117 -0.3861 -10.0117 1.4501 -4150.2082 -3631.3660 -443.0252 6.1896 13.3438 9.7412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Pyridaben CONF192 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.6229043 RMSD=2.844e-09 Dipole=1.5089735,1.713823,-2.5575817 Quadrupole=11.2313395,-1.8748989,-9.3564406,-8.7590888,12.8686461,8.247313 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.6600483411 -1.6489271017 2.6204431948 0 0.2339579349 -0.2783608666 0.4485656097 0 -4.5133868022 -1.1561896458 2.1034830647 0 -4.2722612364 0.1292818424 0.1953251045 0 -3.4959895286 0.7087704396 -0.7237881771 0 6.7095867522 0.4260754402 -0.9013508656 0 -5.7763169094 0.3323878138 0.0197120134 0 5.1750237987 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