Gaussian 16 GINC-BELVIS8 ALCAMI Optimization Tebufenpyrad CONF148 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4824,-1.7551,.4007;-2.0097,2.8084,.7492;-.5231,1.3169,-.0531;-4.1176,1.0165,-.0627;-4.9028,-.0454,-.1407;5.5963,-.9212,-.1129;4.2908,-.1369,-.0326;5.6781,-2.0233,.9413;6.7709,.0413,.1043;5.7188,-1.5717,-1.4968;3.3233,-.3707,.9436;4.0309,.8762,-.9571;1.9006,1.3749,.0651;2.1508,.371,.9936;2.8584,1.6144,-.9137;.6317,2.1786,.1193;-2.82,.6828,.1218;-4.1373,-1.1122,-.0006;-1.7562,1.6988,.2971;-2.8091,-.7005,.1607;-4.6696,-2.5053,-.0241;-4.7131,2.3309,-.1863;-6.1837,-2.5848,-.1314;5.6482,-1.6276,1.9583;4.8729,-2.7539,.8399;6.6203,-2.5639,.8337;6.7132,.5227,1.0826;7.7208,-.4959,.0549;6.8014,.8283,-.6511;5.7254,-.8347,-2.3013;6.6495,-2.1388,-1.5703;4.8943,-2.262,-1.6863;3.4712,-1.1403,1.6891;4.752,1.0998,-1.7338;1.4269,.162,1.7731;2.6893,2.3891,-1.6526;.5475,2.6847,1.083;.6492,2.9579,-.6477;-.3846,.4498,-.5485;-4.2118,-3.0455,-.858;-4.3358,-3.0255,.8781;-4.1842,2.9314,-.9221;-5.736,2.1868,-.5212;-4.7217,2.8527,.7676;-6.6751,-2.0959,.7101;-6.5018,-3.6272,-.1398;-6.5501,-2.1199,-1.0467; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476185/Gau-737921.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476185/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Tebufenpyrad CONF148 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.7118 1.2246 1.4511 1.3376 1.0082 1.3229 1.3525 1.4483 1.3204 1.5251 1.5273 1.534 1.534 1.3941 1.3959 1.0918 1.0919 1.0916 1.0919 1.0924 1.0914 1.091 1.0923 1.0919 1.3884 1.0816 1.3862 1.0833 1.3902 1.3903 1.503 1.0841 1.0839 1.0917 1.0936 1.4815 1.3838 1.3999 1.4915 1.52 1.0939 1.0936 1.0871 1.0859 1.0873 1.0902 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 39 39 17 22 22 18 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 13 37 38 37 38 38 19 20 20 20 21 21 3 17 17 17 18 18 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.2043 117.3721 120.0609 112.2973 118.648 129.0535 107.3504 112.3675 108.9851 109.5108 108.3002 108.2055 109.4287 123.0052 119.8468 117.1449 112.3334 112.2861 109.605 107.9875 107.1519 107.2207 111.2943 110.5431 112.0783 107.6514 107.6766 107.397 112.2868 110.4225 111.3661 107.2147 107.6729 107.6647 121.4484 120.4647 118.0867 121.551 120.0525 118.3963 118.0757 120.9289 120.9954 120.9127 119.1339 119.9528 120.8658 119.4279 119.7062 110.4877 108.5919 110.6467 110.1722 110.0084 106.8581 122.4015 104.9498 132.5789 108.9395 123.0997 127.9606 123.1043 121.0982 115.7933 128.7464 124.7717 106.46 113.917 108.8968 108.807 109.7068 109.7205 105.4421 111.0439 107.0488 111.3343 108.8398 109.4233 109.0753 111.778 109.9535 111.8273 107.6615 107.7801 107.6571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 41 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 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 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 47 162.0194 41.0833 -75.8993 -24.8979 -145.8339 97.1835 2.2033 -177.0618 -170.6984 10.0366 0.3724 -179.9951 -177.3486 -0.0345 3.0667 -179.6192 -129.42 -10.7418 108.3857 50.1421 168.8203 -72.0522 -0.5527 179.594 3.0303 -177.6324 -117.0127 62.3246 123.3109 -57.3518 -61.8546 60.095 179.1483 58.5847 -179.4657 -60.4124 177.1126 -60.9378 58.1155 60.2422 179.8201 -60.4069 -62.2821 57.2959 177.0688 179.9694 -60.4526 59.3203 60.4598 -179.9424 -60.3807 -176.7517 -57.1539 62.4078 -58.9439 60.6539 -179.7844 179.4284 -0.4044 0.0744 -179.7584 -179.7553 0.4274 -0.3799 179.8028 0.1267 -179.5863 179.9634 0.2504 0.491 -179.6211 -179.6888 0.1992 -0.0277 179.683 -179.9661 -0.2555 -0.2751 179.8373 179.6633 -0.2243 -61.2799 58.7109 176.2643 118.7835 -121.2257 -3.6724 26.2274 -154.4916 -150.2475 29.0335 -178.6346 -0.2965 -1.7147 176.6234 178.9562 0.5341 -1.1996 -179.6218 -3.8429 118.9571 -126.5938 176.333 -60.8669 53.5822 -60.2992 -179.8124 60.6482 177.3448 57.8315 -61.7079 61.9505 -57.5627 -177.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2008.2326083538 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.42D-06 NBF= 658 NBsUse= 654 1.00D-06 EigRej= 9.09D-07 NBFU= 654 Berny optimization. local minimum Step number 93 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00074 0.00098 0.00150 0.00203 0.00318 0.00334 0.00483 0.00499 0.00530 0.00799 0.00999 0.01285 0.01563 0.01690 0.01703 0.01985 0.02100 0.02195 0.02211 0.02231 0.02293 0.02311 0.02347 0.03118 0.03916 0.04482 0.04744 0.04789 0.05169 0.05374 0.05406 0.05446 0.05454 0.05542 0.05567 0.05600 0.05689 0.05694 0.05756 0.05915 0.06279 0.06704 0.07560 0.07973 0.09782 0.10074 0.12953 0.13133 0.14701 0.15078 0.15282 0.15456 0.15584 0.15767 0.15909 0.15948 0.15956 0.15984 0.15991 0.16006 0.16010 0.16031 0.16045 0.16068 0.16093 0.16171 0.16226 0.16432 0.16679 0.16913 0.18753 0.20722 0.21883 0.22033 0.22640 0.23243 0.23515 0.24170 0.24764 0.24914 0.25950 0.26993 0.28365 0.28481 0.28998 0.29543 0.29756 0.30584 0.31076 0.31251 0.32279 0.34110 0.34189 0.34392 0.34425 0.34535 0.34553 0.34577 0.34589 0.34619 0.34628 0.34701 0.34747 0.34794 0.34803 0.34824 0.34954 0.35110 0.35135 0.35257 0.35492 0.35612 0.35872 0.36083 0.36138 0.37211 0.37451 0.38333 0.39156 0.41358 0.42230 0.43000 0.44164 0.45804 0.46543 0.47367 0.48592 0.49418 0.52187 0.54166 0.56540 0.59143 0.63431 0.77719 -1.85697872e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 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2.63497 2.04509 2.63261 2.04849 2.63774 2.63893 2.86237 2.05152 2.05211 2.06113 2.06407 2.81064 2.62996 2.66027 2.83185 2.88852 2.07142 2.07160 2.05727 2.05717 2.06144 2.06570 2.06582 2.06585 2.16450 2.04142 2.07037 1.95650 2.08450 2.24215 1.86564 1.96136 1.90946 1.90719 1.88881 1.88938 1.90693 2.14716 2.09287 2.04315 1.95173 1.95265 1.91101 1.89000 1.87800 1.87747 1.93514 1.92283 1.95219 1.88642 1.88481 1.88023 1.95105 1.92332 1.93487 1.88114 1.88476 1.88654 2.11968 2.10214 2.06137 2.12266 2.09261 2.06789 2.06194 2.10860 2.11263 2.11081 2.08353 2.08882 2.10812 2.08615 2.08891 1.95702 1.87080 1.89815 1.93300 1.92375 1.87858 2.13783 1.83625 2.30673 1.90342 2.15160 2.22816 2.16599 2.10563 2.01157 2.23090 2.18865 1.86291 1.99409 1.89144 1.89035 1.91929 1.91876 1.84357 1.92028 1.87268 1.92810 1.91506 1.90907 1.91841 1.94347 1.91970 1.94355 1.88712 1.88108 1.88693 1.91915 -0.20575 -2.23208 -1.09449 3.06379 1.03746 0.14970 -2.99163 -3.12182 0.02003 0.00856 -3.12533 -3.07948 -0.00356 0.05355 3.12947 -2.44549 -0.36292 1.72814 0.70522 2.78779 -1.40434 -0.00995 3.13221 -0.01664 3.13081 -2.11511 1.03233 2.08101 -1.05473 -1.05916 1.06448 -3.13897 1.05122 -3.10832 -1.02859 3.11610 -1.04345 1.03629 1.04722 3.13471 -1.05772 -1.09508 0.99242 3.08317 3.13445 -1.06124 1.02950 1.05253 -3.13918 -1.05139 -3.08940 -0.99792 1.08987 -1.03609 1.05539 -3.14001 -3.13576 0.00560 0.00014 3.14149 3.13326 0.00040 -0.00282 -3.13568 0.00060 3.13622 -3.14076 -0.00514 0.00482 -3.13431 3.13780 -0.00133 0.00128 -3.13432 -3.13509 0.01249 -0.00394 3.13520 3.13243 -0.01163 -0.93349 1.15542 -3.05079 2.21347 -1.98080 0.09617 0.61898 -2.52286 -2.43707 0.70427 -3.10468 -0.00261 -0.03784 3.06423 3.11121 0.00791 -0.03098 -3.13428 0.01125 2.15757 -2.13356 -3.12967 -0.98334 1.00871 -1.05059 3.14093 1.04945 3.10145 1.00979 -1.08169 1.07873 -1.01293 -3.10441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000804 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.730330e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.7405 1.2358 1.4618 1.3478 1.0109 1.3465 1.3607 1.4591 1.3354 1.5373 1.5381 1.5451 1.5452 1.4017 1.4028 1.0939 1.0939 1.0938 1.0944 1.0948 1.093 1.093 1.0949 1.0944 1.3944 1.0822 1.3931 1.084 1.3958 1.3965 1.5147 1.0856 1.0859 1.0907 1.0923 1.4873 1.3917 1.4077 1.4986 1.5285 1.0961 1.0962 1.0887 1.0886 1.0909 1.0931 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 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115.2551 127.8207 125.4008 106.737 114.253 108.3718 108.3093 109.9675 109.9364 105.6285 110.0241 107.2974 110.4724 109.725 109.3813 109.9161 111.3529 109.9903 111.357 108.1239 107.7782 108.1134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 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 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 109.9546 -11.7945 -127.8946 -62.7132 175.5376 59.4376 8.5729 -171.4133 -178.8727 1.141 0.4905 -179.0715 -176.4376 -0.204 3.0751 179.3088 -140.1171 -20.7942 99.0138 40.4012 159.7242 -80.4678 -0.5698 179.4609 -0.9471 179.3884 -121.1811 59.1544 119.2389 -60.4256 -60.6876 60.9882 -179.8518 60.2288 -178.0953 -58.9354 178.5369 -59.7872 59.3727 60.0039 179.6084 -60.6 -62.7414 56.8631 176.6546 179.5933 -60.8022 58.9893 60.3064 -179.8608 -60.2393 -177.0082 -57.1755 62.446 -59.3632 60.4696 -179.909 -179.6666 0.3207 0.0068 179.9941 179.5238 0.0244 -0.1603 -179.6597 0.0344 179.6929 -179.9531 -0.2947 0.2757 -179.5832 179.782 -0.077 0.074 -179.5835 -179.6259 0.7167 -0.2258 179.633 179.4734 -0.6679 -53.4793 66.2086 -174.7899 126.8296 -113.4825 5.519 35.463 -144.5503 -139.6312 40.3556 -177.8854 -0.1489 -2.1724 175.564 178.2593 0.4529 -1.7731 -179.5795 0.6587 123.6344 -122.2299 -179.3047 -56.329 57.8067 -60.1946 179.962 60.129 177.6991 57.8557 -61.9773 61.8065 -58.0369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489317962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4824,-1.7551,.4007;-2.0097,2.8084,.7492;-.5231,1.3169,-.0531;-4.1176,1.0165,-.0627;-4.9028,-.0454,-.1407;5.5963,-.9212,-.1129;4.2908,-.137,-.0326;5.6781,-2.0233,.9413;6.7709,.0413,.1043;5.7188,-1.5717,-1.4968;3.3233,-.3707,.9436;4.0309,.8762,-.9571;1.9006,1.3749,.0651;2.1508,.371,.9936;2.8584,1.6144,-.9137;.6316,2.1786,.1193;-2.82,.6828,.1218;-4.1374,-1.1122,-.0006;-1.7562,1.6988,.2971;-2.8092,-.7004,.1607;-4.6696,-2.5053,-.0241;-4.7131,2.3309,-.1863;-6.1837,-2.5848,-.1314;5.6482,-1.6276,1.9583;4.8729,-2.7539,.8399;6.6203,-2.5639,.8337;6.7132,.5227,1.0826;7.7208,-.4959,.0549;6.8014,.8283,-.6511;5.7254,-.8347,-2.3013;6.6495,-2.1388,-1.5703;4.8943,-2.262,-1.6863;3.4713,-1.1403,1.6891;4.7521,1.0998,-1.7338;1.4269,.162,1.7731;2.6893,2.3891,-1.6526;.5475,2.6847,1.083;.6492,2.9579,-.6477;-.3846,.4498,-.5485;-4.2118,-3.0455,-.858;-4.3358,-3.0255,.8781;-4.1842,2.9314,-.9221;-5.736,2.1868,-.5212;-4.7217,2.8527,.7676;-6.6751,-2.0959,.7101;-6.5018,-3.6272,-.1398;-6.5501,-2.1199,-1.0467; 0.000000 4.607065 0.000000 3.250168 2.253453 0.000000 3.852401 2.883306 3.607047 0.000000 3.862023 4.160066 4.587475 1.322949 0.000000 7.146094 8.514900 6.516109 9.905394 10.535533 0.000000 6.011267 6.998663 5.028651 8.487155 9.194596 1.525109 0.000000 7.185820 9.082025 7.113389 10.305500 10.818334 1.527284 2.536009 0.000000 8.451673 9.228769 7.406341 10.933321 11.676500 1.534025 2.490263 2.481360 0.000000 7.449287 9.162921 7.027803 10.271858 10.816037 1.534002 2.498367 2.479859 2.504376 0.000000 5.030511 6.211672 4.316988 7.635713 8.303596 2.566272 1.394096 2.876804 3.572067 3.624428 0.000000 6.258071 6.567565 4.663709 8.198632 9.018072 2.528568 1.395931 3.837162 3.054674 3.022001 2.380731 0.000000 4.621061 4.220527 2.427258 6.030203 6.953058 4.354550 2.829868 5.156060 5.049723 5.069606 2.417252 2.414889 0.000000 4.251088 4.827994 3.023226 6.389426 7.156271 3.842649 2.427064 4.263501 4.716442 4.765228 1.388352 2.755930 1.390161 0.000000 5.650133 5.281031 3.501989 7.053150 7.974237 3.816585 2.427977 4.962256 4.337983 4.321207 2.757946 1.386166 1.390274 2.384244 0.000000 4.474668 2.787448 1.451116 4.892761 5.970224 5.857517 4.332888 6.618009 6.500638 6.523499 3.797824 3.796017 1.503022 2.517828 2.518751 0.000000 2.794716 2.359756 2.389210 1.352479 2.221965 8.570960 7.159489 8.956074 9.612281 8.978519 6.286915 6.937982 4.771365 5.056243 5.846747 3.761816 0.000000 2.761031 4.523304 4.355011 2.129687 1.320417 9.736150 8.484402 9.902501 10.969524 9.979691 7.556644 8.461001 6.530440 6.536727 7.563664 5.795451 2.229897 0.000000 3.466360 1.224604 1.337589 2.484190 3.624201 7.816153 6.328093 8.338942 8.688833 8.354110 5.522916 5.978332 3.678453 4.184819 4.771625 2.442079 1.481454 3.696000 0.000000 1.711809 3.646549 3.056374 2.170206 2.214292 8.412780 7.124851 8.625079 9.608840 8.731155 6.191021 7.107829 5.147599 5.142225 6.215650 4.486623 1.383820 1.399890 2.623707 0.000000 3.301747 5.992377 5.639465 3.565008 2.473676 10.387743 9.268059 10.403749 11.721146 10.533756 8.329433 9.380999 7.630935 7.471693 8.627539 7.075515 3.688678 1.491507 5.125022 2.598645 0.000000 5.241930 2.900295 4.312994 1.448311 2.384325 10.810405 9.337190 11.322840 11.713577 11.214845 8.553312 8.897606 6.687134 7.235042 7.640059 5.355637 2.528850 3.495857 3.062073 3.596458 4.839147 0.000000 4.803544 6.876373 6.875457 4.152440 2.844183 11.896891 10.757145 11.923402 13.220159 12.023378 9.820457 10.816566 9.004090 8.914369 10.000277 8.318782 4.696370 2.524525 6.175425 3.876054 1.520005 5.131270 0.000000 7.299850 8.932118 7.127491 10.317305 10.873464 2.189017 2.833443 1.091769 2.735455 3.456302 2.831008 4.169419 5.161794 4.142136 5.151875 6.560106 8.967784 9.993018 8.285552 8.695865 10.543124 11.297159 12.053123 0.000000 6.448213 8.849620 6.817997 9.790743 10.191169 2.188556 2.819273 1.091927 3.457771 2.751985 2.844524 4.137047 5.146019 4.147087 5.120017 6.544952 8.456128 9.197034 8.004120 7.980673 9.584705 10.899471 11.100445 1.766508 0.000000 8.154400 10.165801 8.177675 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0.4651338 0.1012402 0.0890623 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= 666 666 666 666 666 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.67D-06 NBF= 658 NBsUse= 654 1.00D-06 EigRej= 9.57D-07 NBFU= 654 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= 664 664 664 664 664 MxSgAt= 47 MxSgA2= 47. 1 1.25901857e+00 6.88036908e-01 8.26534835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010993012 -0.008478011 0.002195697 -0.003558846 0.016785662 0.007635731 0.003055462 -0.003386317 -0.002731928 0.000816943 0.014043039 0.000168587 -0.019377285 -0.003639190 -0.002495770 -0.000085282 -0.000509091 0.000466132 0.000536818 -0.000210468 -0.000107202 0.001080676 -0.004344209 0.003727198 0.004867997 0.003378197 0.000034966 0.001211553 -0.002122990 -0.005254629 -0.000068395 -0.003899082 0.003820284 0.002847263 0.001589498 -0.003916428 -0.001197599 0.001414679 -0.000031679 -0.002680811 -0.001076162 0.003816678 -0.000207481 0.003326199 -0.003483807 0.005204700 0.004807122 0.000455747 0.008791198 0.004706408 0.000609828 0.002850438 -0.011517317 0.000530530 -0.004222176 -0.011614168 -0.004682920 -0.003184922 -0.000946198 -0.000481315 0.000538183 -0.002331695 0.000168783 -0.004066681 0.007148078 -0.001252982 -0.003631608 -0.001862239 -0.000327536 -0.000173659 0.001070902 0.001181420 -0.001402833 -0.000666436 -0.000623609 0.001581970 -0.000676150 -0.000300251 -0.000772876 0.000572354 0.001681146 0.001381357 -0.001380279 -0.000209282 -0.000441502 0.000823987 -0.001077110 -0.000091008 0.001178238 -0.000690304 0.001654485 -0.000880488 0.000370800 -0.001715723 -0.000895647 0.000322064 0.000015566 -0.000229174 0.000270375 0.000387158 0.000051163 -0.000207993 -0.001220400 0.000125430 0.000461675 -0.000371528 0.000976489 -0.000811368 -0.001606143 0.000147246 0.001037394 -0.001044998 0.000687475 -0.000724817 0.000195125 -0.001668989 -0.000220140 0.001244013 -0.000424276 -0.001368543 0.000986061 -0.000299485 0.001522457 0.002398435 0.000555554 -0.000524055 -0.001627928 -0.001109485 -0.000702534 0.001407110 0.000405968 0.001865103 -0.000417771 0.001480840 0.001582973 -0.000625335 -0.002481302 -0.000025099 -0.000252737 0.001374321 -0.001674270 0.019377285 0.003792939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.41197080752 -1400.41197164670 -0.000000839181 -1400.41197165222 -0.000000005519 -1400.41197165354 -0.000000001325 -1400.41197165397 -0.000000000422 -1400.41197165404 -0.000000000070 -1400.41197165402 0.000000000011 -1400.41197165 7 1.395076566572e+03 -7.318879306220e+03 2.503647637579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414636941 LenY= 1414172499 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) PT748479.400S Thu Sep 5 20:08:02 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.448058 -0.475220 -0.028343 0.051213 -0.111035 0.430406 0.700234 -0.582288 -0.618210 -0.607136 -0.508644 -0.352907 0.567351 -0.331873 -0.455606 -0.461800 0.309718 -0.267797 -0.048667 -0.312703 -0.452266 -0.280795 -0.601147 0.150033 0.151193 0.157710 0.148661 0.148465 0.151470 0.149089 0.148720 0.148200 0.153902 0.147796 0.149486 0.147708 0.195802 0.182195 0.286667 0.182963 0.179472 0.182486 0.185172 0.190607 0.149209 0.153761 0.148685 -0.00000 -101.56908 -19.10614 -14.40536 -14.35231 -14.34324 -10.29819 -10.23362 -10.23103 -10.21122 -10.21064 -10.20410 -10.18550 -10.18153 -10.17930 -10.17578 -10.17281 -10.17110 -10.16964 -10.16953 -10.15517 -10.15115 -10.15095 -10.14963 -9.48350 -7.24819 -7.23822 -7.23802 -1.07240 -1.05225 -0.94220 -0.88872 -0.86431 -0.85750 -0.81730 -0.79538 -0.77124 -0.76028 -0.74668 -0.70303 -0.69630 -0.68072 -0.67990 -0.63553 -0.63326 -0.60580 -0.60128 -0.59590 -0.57539 -0.54711 -0.53372 -0.50355 -0.49610 -0.49112 -0.48077 -0.46661 -0.45591 -0.45214 -0.44941 -0.44418 -0.43692 -0.43479 -0.43343 -0.42300 -0.41915 -0.41434 -0.40502 -0.40274 -0.39711 -0.39039 -0.37736 -0.37220 -0.36985 -0.36127 -0.36059 -0.35964 -0.35634 -0.34999 -0.34782 -0.33787 -0.32748 -0.32211 -0.31436 -0.30419 -0.28932 -0.27784 -0.26156 -0.25646 -0.24726 -0.24070 -0.04263 -0.01757 -0.01036 -0.00356 0.00832 0.01171 0.01813 0.02128 0.02476 0.02902 0.03105 0.03639 0.03673 0.04106 0.04354 0.04778 0.05081 0.05236 0.05491 0.06064 0.06274 0.06527 0.06867 0.07019 0.07349 0.07546 0.07691 0.07897 0.08461 0.08585 0.08984 0.09287 0.10120 0.10542 0.10615 0.10902 0.11068 0.11684 0.11783 0.12110 0.12239 0.12828 0.12973 0.13205 0.13385 0.13839 0.14183 0.14365 0.14560 0.14911 0.15657 0.15724 0.15942 0.16247 0.16591 0.17184 0.17313 0.17690 0.17998 0.18113 0.18226 0.18436 0.19071 0.19180 0.19431 0.19668 0.19939 0.20068 0.20284 0.20500 0.20682 0.21216 0.21479 0.21514 0.21690 0.21819 0.21989 0.22154 0.22706 0.22864 0.23063 0.23325 0.24022 0.24195 0.24371 0.24671 0.24731 0.25015 0.25314 0.25534 0.25583 0.25643 0.26131 0.26322 0.26642 0.26835 0.27010 0.27270 0.27465 0.27521 0.28030 0.28321 0.28617 0.28896 0.29124 0.29328 0.29666 0.30087 0.30789 0.31184 0.31307 0.31777 0.31870 0.32313 0.32458 0.32657 0.32737 0.33350 0.33572 0.33903 0.34478 0.35011 0.35448 0.35919 0.36678 0.37272 0.37538 0.38779 0.39273 0.39546 0.39817 0.41037 0.41267 0.41486 0.41594 0.42184 0.43310 0.44710 0.45003 0.45134 0.46005 0.46493 0.47244 0.47619 0.48363 0.48940 0.49979 0.50490 0.50946 0.51851 0.52875 0.53447 0.53686 0.54041 0.54311 0.55145 0.55463 0.55603 0.55954 0.56409 0.57353 0.57836 0.58584 0.59073 0.59550 0.60018 0.60421 0.60849 0.61101 0.61732 0.61917 0.62520 0.63047 0.64158 0.64216 0.65109 0.65438 0.65962 0.66445 0.66452 0.66728 0.67396 0.67875 0.68262 0.68582 0.69006 0.69704 0.69823 0.70201 0.70383 0.70876 0.71161 0.71478 0.71895 0.72695 0.72880 0.72994 0.73448 0.73554 0.74145 0.74478 0.75175 0.75236 0.75503 0.76439 0.77140 0.78225 0.78574 0.79162 0.79781 0.80048 0.81312 0.81719 0.82893 0.84183 0.85066 0.85364 0.86046 0.86478 0.87309 0.88068 0.88443 0.88895 0.89418 0.89509 0.89865 0.90911 0.91329 0.92049 0.93053 0.93311 0.94054 0.94287 0.95416 0.95798 0.96835 0.97436 0.98162 0.98453 0.99278 1.00648 1.01275 1.02501 1.03614 1.04292 1.05091 1.06007 1.06773 1.07504 1.08982 1.09973 1.10597 1.11192 1.11303 1.12954 1.13861 1.16114 1.16719 1.17361 1.18683 1.19169 1.21699 1.23099 1.24746 1.24881 1.25478 1.26342 1.26890 1.27929 1.29355 1.30038 1.30396 1.31567 1.32470 1.33219 1.33905 1.35149 1.37811 1.40006 1.40808 1.41896 1.42986 1.44194 1.44508 1.45274 1.46176 1.46940 1.47511 1.47848 1.48822 1.49443 1.50310 1.51063 1.51202 1.51939 1.52648 1.53187 1.54331 1.54470 1.55470 1.55975 1.56489 1.57296 1.57642 1.57793 1.58461 1.59321 1.60507 1.60923 1.61361 1.62035 1.62798 1.63358 1.63607 1.64589 1.65135 1.66088 1.66431 1.67336 1.68693 1.69116 1.69614 1.69800 1.70072 1.70948 1.71352 1.72238 1.72850 1.73396 1.74664 1.75767 1.77045 1.77571 1.77788 1.78635 1.79338 1.79565 1.80008 1.80524 1.80989 1.81825 1.82864 1.84620 1.84900 1.87724 1.88432 1.89135 1.89702 1.90740 1.92042 1.92091 1.93227 1.93748 1.95250 1.95430 1.96538 1.97593 1.98418 1.99099 2.00403 2.00963 2.01424 2.02321 2.03226 2.04930 2.05531 2.07800 2.08049 2.09313 2.09878 2.10766 2.12595 2.13064 2.13859 2.14652 2.14926 2.15472 2.16652 2.17195 2.19175 2.20403 2.21435 2.22060 2.22995 2.24307 2.25352 2.27113 2.27818 2.28195 2.30067 2.31862 2.33965 2.34516 2.36556 2.37969 2.39344 2.41090 2.41851 2.43702 2.43850 2.44525 2.45496 2.45890 2.46550 2.47202 2.47908 2.48349 2.49326 2.50345 2.51728 2.52472 2.53074 2.53854 2.55441 2.55525 2.56189 2.56776 2.56989 2.57676 2.58618 2.59283 2.59736 2.60194 2.60371 2.61264 2.61620 2.62808 2.64237 2.64440 2.65920 2.66166 2.66824 2.67690 2.68384 2.70113 2.70876 2.71559 2.71677 2.72781 2.73756 2.74581 2.75974 2.76290 2.77214 2.78273 2.78472 2.79447 2.79700 2.80749 2.82407 2.83947 2.85033 2.85852 2.86373 2.87988 2.89737 2.89837 2.90134 2.91518 2.92963 2.94502 2.94894 2.95320 2.96784 2.97057 2.98102 2.98952 3.00780 3.01355 3.02464 3.03304 3.04079 3.05861 3.07297 3.12656 3.14488 3.15290 3.17213 3.19047 3.20304 3.21025 3.22896 3.26286 3.27337 3.28699 3.32023 3.34781 3.38560 3.40209 3.40855 3.44708 3.46567 3.51801 3.56209 3.57505 3.58938 3.62279 3.67486 3.68242 3.71266 3.74097 3.78013 3.79215 3.80453 3.81025 3.81090 3.81364 3.81579 3.83112 3.83437 3.85045 3.85866 3.87203 3.88173 3.90252 3.96324 3.98567 4.02432 4.02825 4.10947 4.16966 4.18523 4.21724 4.24215 4.27133 4.28751 4.32245 4.40005 4.45894 4.61399 4.82821 4.86688 4.95503 5.02975 5.13098 5.29114 5.47646 5.79310 9.84135 23.61679 23.62412 23.82242 23.88070 23.89581 23.90100 23.94474 23.95675 23.96563 23.97464 23.97853 23.98982 23.99423 24.00242 24.05385 24.07862 24.11384 24.19470 25.90351 26.32625 26.78185 35.51909 35.58349 35.60521 50.03069 215.84669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.461330 -0.437754 0.037938 0.145125 -0.199870 0.426412 0.686099 -0.574723 -0.606012 -0.619738 -0.482389 -0.481065 0.757568 -0.246218 -0.511657 -0.510890 0.186707 -0.061129 -0.148896 -0.540222 -0.412717 -0.280865 -0.600676 0.151475 0.150843 0.157661 0.149452 0.149003 0.149378 0.150255 0.148914 0.148465 0.154932 0.148788 0.159066 0.148898 0.206252 0.176702 0.274759 0.181837 0.183432 0.185145 0.186692 0.195913 0.150792 0.155259 0.149727 -0.00000 7.81547545e-01 3.11581799e-01 1.28403993e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9865 0.7920 3.2637 3.9019 -140.1405 -145.3567 -144.3529 2.4267 -1.5570 -9.7546 3.1428 -2.0733 -1.0695 2.4267 -1.5570 -9.7546 49.4379 15.6509 10.0008 -36.8706 -0.3602 14.4653 0.8939 -4.4087 22.6336 -11.8160 -13518.0090 -2568.0718 -738.7426 277.0976 29.1903 -26.6019 -49.6795 22.0233 -16.8088 -2497.3857 -2359.4515 -558.1516 -5.6972 -1.4772 -21.0955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1400.4119717 5.195E-9 3.096E-6 2.3856944,-0.3743754,-2.011319,-1.9988888,0.9661632,-7.1803597 C01 [X(C18H24Cl1N3O1)] 0.7609219 -0.2025181 -1.3178174 0.000005338 -0.000004020 -0.000000046 -0.000002085 0.000000022 -0.000001963 0.000004193 -0.000003093 -0.000001520 -0.000010103 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0.000001395 0.000001546 0.000001156 0.000001270 0.000000598 0.000000974 -0.000000401 0.000001685 0.000000835 0.000000388 0.000001421 0.000001184 -0.000001221 0.000000781 0.000000270 -0.000000655 -0.000000366 -0.000000861 -0.000003674 -0.000000157 -0.000001388 0.000000860 0.000002078 -0.000001450 -0.000004031 -0.000001571 -0.000002289 0.000001119 -0.000001946 0.000000836 0.000000717 -0.000000876 0.000001216 -0.000001909 -0.000003006 -0.000001848 -0.000001614 -0.000002807 -0.000002988 0.000000052 -0.000001962 -0.000002825 0.000000860 -0.000002499 0.000001054 0.000001278 -0.000003079 0.000001139 0.000000462 -0.000003205 0.000000606 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,-1.6154,-.8196;-1.5534,2.4567,1.1985;-.6117,1.6533,-.7197;-3.925,.9135,.4463;-4.7122,-.1683,.2946;5.3855,-.9542,.1191;4.1325,-.0816,-.0597;5.2874,-1.875,1.3472;6.623,-.0457,.294;5.5749,-1.8377,-1.1343;3.0265,-.148,.7988;4.0596,.8278,-1.1253;1.8427,1.5551,-.463;1.9034,.6546,.6018;2.9376,1.6287,-1.3266;.6247,2.4316,-.6695;-2.6352,.6617,.0936;-3.9329,-1.1553,-.1549;-1.554,1.672,.2437;-2.6186,-.6727,-.3013;-4.4382,-2.5369,-.44;-4.5023,2.1553,.95;-5.9342,-2.7229,-.1876;5.1775,-1.3055,2.2748;4.4463,-2.57,1.2694;6.2012,-2.4704,1.4309;6.5133,.5979,1.1723;7.5225,-.655,.4295;6.7833,.5955,-.5765;5.7043,-1.237,-2.0383;6.463,-2.468,-1.0218;4.7105,-2.492,-1.2842;3.0244,-.8306,1.6385;4.8869,.9128,-1.8206;1.0634,.572,1.2845;2.9146,2.3163,-2.1668;.5216,3.1483,.1462;.7206,2.9986,-1.5981;-.703,.986,-1.4735;-4.2008,-2.7836,-1.4813;-3.8653,-3.2457,.1694;-4.0843,3.0053,.4133;-5.5763,2.1054,.7797;-4.2998,2.2654,2.0162;-6.1898,-2.5217,.856;-6.227,-3.7508,-.4173;-6.5298,-2.0521,-.8124; Gaussian 16 GINC-BELVIS8 ALCAMI Optimization Tebufenpyrad CONF148 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,-1.6154,-.8196;-1.5534,2.4567,1.1985;-.6117,1.6533,-.7197;-3.925,.9135,.4463;-4.7122,-.1683,.2946;5.3855,-.9542,.1191;4.1325,-.0816,-.0597;5.2874,-1.875,1.3472;6.623,-.0457,.294;5.5749,-1.8377,-1.1343;3.0265,-.148,.7988;4.0596,.8278,-1.1253;1.8427,1.5551,-.463;1.9034,.6546,.6018;2.9376,1.6287,-1.3266;.6247,2.4316,-.6695;-2.6352,.6617,.0936;-3.9329,-1.1553,-.1549;-1.554,1.672,.2437;-2.6186,-.6727,-.3013;-4.4382,-2.5369,-.44;-4.5023,2.1553,.95;-5.9342,-2.7229,-.1876;5.1775,-1.3055,2.2748;4.4463,-2.57,1.2694;6.2012,-2.4704,1.4309;6.5133,.5979,1.1723;7.5225,-.655,.4295;6.7833,.5955,-.5765;5.7043,-1.237,-2.0383;6.463,-2.468,-1.0218;4.7105,-2.492,-1.2842;3.0244,-.8306,1.6385;4.8869,.9128,-1.8206;1.0634,.572,1.2845;2.9146,2.3163,-2.1668;.5216,3.1483,.1462;.7206,2.9986,-1.5981;-.703,.986,-1.4735;-4.2008,-2.7836,-1.4813;-3.8653,-3.2457,.1694;-4.0843,3.0053,.4133;-5.5763,2.1054,.7797;-4.2998,2.2654,2.0162;-6.1898,-2.5217,.856;-6.227,-3.7508,-.4173;-6.5298,-2.0521,-.8124; Optimization Tebufenpyrad CONF148 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.7405 1.2358 1.4618 1.3478 1.0109 1.3465 1.3607 1.4591 1.3354 1.5373 1.5381 1.5451 1.5452 1.4017 1.4028 1.0939 1.0939 1.0938 1.0944 1.0948 1.093 1.093 1.0949 1.0944 1.3944 1.0822 1.3931 1.084 1.3958 1.3965 1.5147 1.0856 1.0859 1.0907 1.0923 1.4873 1.3917 1.4077 1.4986 1.5285 1.0961 1.0962 1.0887 1.0886 1.0909 1.0931 1.0932 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 39 39 17 22 22 18 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 13 37 38 37 38 38 19 20 20 20 21 21 3 17 17 17 18 18 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 124.0175 116.9637 118.6238 112.0988 119.4331 128.4664 106.8934 112.3783 109.4042 109.2741 108.2206 108.2529 109.2589 123.023 119.9127 117.0635 111.8262 111.8784 109.4927 108.2894 107.6012 107.5715 110.8753 110.1707 111.8523 108.0835 107.9911 107.7291 111.7871 110.1978 110.8599 107.7812 107.9885 108.0909 121.449 120.4432 118.1078 121.6196 119.8977 118.4809 118.1403 120.8145 121.0445 120.9405 119.3778 119.6809 120.7866 119.5278 119.6855 112.1303 107.1901 108.754 110.7522 110.2221 107.6352 122.4883 105.2101 132.1655 109.0576 123.2778 127.6646 124.1022 120.6427 115.2551 127.8207 125.4008 106.737 114.253 108.3718 108.3093 109.9675 109.9364 105.6285 110.0241 107.2974 110.4724 109.725 109.3813 109.9161 111.3529 109.9903 111.357 108.1239 107.7782 108.1134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 41 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 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 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 47 109.9546 -11.7945 -127.8946 -62.7132 175.5376 59.4376 8.5729 -171.4133 -178.8727 1.141 0.4905 -179.0715 -176.4376 -0.204 3.0751 179.3088 -140.1171 -20.7942 99.0138 40.4012 159.7242 -80.4678 -0.5698 179.4609 -0.9471 179.3884 -121.1811 59.1544 119.2389 -60.4256 -60.6876 60.9882 -179.8518 60.2288 -178.0953 -58.9354 178.5369 -59.7872 59.3727 60.0039 179.6084 -60.6 -62.7414 56.8631 176.6546 179.5933 -60.8022 58.9893 60.3064 -179.8608 -60.2393 -177.0082 -57.1755 62.446 -59.3632 60.4696 -179.909 -179.6666 0.3207 0.0068 179.9941 179.5238 0.0244 -0.1603 -179.6597 0.0344 179.6929 -179.9531 -0.2947 0.2757 -179.5832 179.782 -0.077 0.074 -179.5835 -179.6259 0.7167 -0.2258 179.633 179.4734 -0.6679 -53.4793 66.2086 -174.7899 126.8296 -113.4825 5.519 35.463 -144.5503 -139.6312 40.3556 -177.8854 -0.1489 -2.1724 175.564 178.2593 0.4529 -1.7731 -179.5795 0.6587 123.6344 -122.2299 -179.3047 -56.329 57.8067 -60.1946 179.962 60.129 177.6991 57.8557 -61.9773 61.8065 -58.0369 -177.8699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00065 0.00088 0.00126 0.00208 0.00269 0.00297 0.00392 0.00487 0.00616 0.00657 0.00764 0.01104 0.01432 0.01542 0.01615 0.01748 0.02018 0.02040 0.02242 0.02334 0.02593 0.02643 0.02773 0.02907 0.03820 0.04237 0.04493 0.04512 0.04516 0.04544 0.04564 0.04570 0.04592 0.04647 0.04722 0.04843 0.04874 0.05019 0.05288 0.05339 0.05654 0.05857 0.05982 0.06011 0.08048 0.08857 0.11362 0.11596 0.11820 0.11845 0.11848 0.12043 0.12140 0.12204 0.12379 0.12766 0.13136 0.13191 0.13591 0.14062 0.14390 0.14415 0.14583 0.14636 0.14800 0.15513 0.16154 0.17015 0.17489 0.17637 0.17954 0.17984 0.18491 0.19044 0.19105 0.19483 0.19563 0.19639 0.19984 0.21344 0.22135 0.22603 0.23335 0.25099 0.25164 0.26147 0.26795 0.27149 0.27917 0.28966 0.29627 0.30540 0.32081 0.32201 0.32228 0.32629 0.32863 0.32946 0.32967 0.33007 0.33075 0.33146 0.33218 0.33284 0.33317 0.33320 0.33777 0.33944 0.33968 0.33985 0.34108 0.34183 0.34316 0.34945 0.35223 0.35300 0.35566 0.35674 0.36072 0.36178 0.37113 0.40503 0.40744 0.41549 0.42402 0.44064 0.45986 0.46086 0.46516 0.47873 0.49780 0.50347 0.54356 0.74273 Angle between quadratic step and forces= 79.89 degrees. 1 2 0.00043473 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.28910 2.33542 2.76240 2.54691 1.91028 2.54454 2.57135 2.75732 2.52352 2.90517 2.90655 2.91978 2.91998 2.64879 2.65087 2.06726 2.06714 2.06705 2.06804 2.06894 2.06554 2.06553 2.06900 2.06816 2.63497 2.04509 2.63262 2.04850 2.63775 2.63892 2.86237 2.05152 2.05211 2.06113 2.06406 2.81065 2.62995 2.66026 2.83185 2.88851 2.07142 2.07160 2.05727 2.05717 2.06145 2.06570 2.06582 2.06585 2.16451 2.04140 2.07038 1.95649 2.08450 2.24216 1.86564 1.96137 1.90946 1.90719 1.88881 1.88937 1.90693 2.14716 2.09287 2.04314 1.95174 1.95265 1.91101 1.89001 1.87800 1.87748 1.93514 1.92284 1.95219 1.88641 1.88480 1.88023 1.95105 1.92331 1.93487 1.88114 1.88475 1.88654 2.11969 2.10213 2.06137 2.12266 2.09261 2.06788 2.06194 2.10861 2.11262 2.11081 2.08354 2.08883 2.10812 2.08615 2.08891 1.95704 1.87082 1.89812 1.93299 1.92374 1.87859 2.13782 1.83626 2.30672 1.90341 2.15160 2.22817 2.16599 2.10561 2.01158 2.23089 2.18866 1.86291 1.99409 1.89144 1.89035 1.91929 1.91875 1.84357 1.92028 1.87269 1.92811 1.91506 1.90906 1.91840 1.94347 1.91969 1.94355 1.88712 1.88108 1.88694 1.91907 -0.20585 -2.23218 -1.09455 3.06371 1.03738 0.14963 -2.99173 -3.12192 0.01991 0.00856 -3.12539 -3.07942 -0.00356 0.05367 3.12953 -2.44551 -0.36293 1.72812 0.70513 2.78771 -1.40443 -0.00994 3.13218 -0.01653 3.13092 -2.11501 1.03244 2.08111 -1.05463 -1.05920 1.06445 -3.13901 1.05119 -3.10835 -1.02862 3.11606 -1.04348 1.03625 1.04727 3.13476 -1.05767 -1.09504 0.99245 3.08321 3.13449 -1.06120 1.02956 1.05255 -3.13916 -1.05137 -3.08938 -0.99790 1.08989 -1.03608 1.05539 -3.14000 -3.13577 0.00560 0.00012 3.14149 3.13328 0.00043 -0.00280 -3.13565 0.00060 3.13623 -3.14077 -0.00514 0.00481 -3.13432 3.13779 -0.00134 0.00129 -3.13432 -3.13506 0.01251 -0.00394 3.13519 3.13240 -0.01166 -0.93339 1.15556 -3.05066 2.21359 -1.98064 0.09632 0.61895 -2.52288 -2.43702 0.70434 -3.10469 -0.00260 -0.03792 3.06417 3.11121 0.00790 -0.03095 -3.13425 0.01150 2.15783 -2.13331 -3.12946 -0.98313 1.00892 -1.05059 3.14093 1.04945 3.10143 1.00977 -1.08171 1.07873 -1.01294 -3.10442 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-1.02855 3.11614 -1.04341 1.03633 1.04718 3.13468 -1.05777 -1.09512 0.99238 3.08311 3.13440 -1.06129 1.02945 1.05255 -3.13916 -1.05137 -3.08939 -0.99791 1.08988 -1.03609 1.05539 -3.14001 -3.13571 0.00565 0.00014 3.14150 3.13322 0.00035 -0.00282 -3.13569 0.00060 3.13622 -3.14076 -0.00514 0.00482 -3.13431 3.13781 -0.00133 0.00127 -3.13433 -3.13511 0.01247 -0.00393 3.13520 3.13244 -0.01161 -0.93361 1.15529 -3.05092 2.21335 -1.98094 0.09603 0.61906 -2.52277 -2.43704 0.70431 -3.10469 -0.00261 -0.03781 3.06427 3.11122 0.00792 -0.03098 -3.13428 0.01139 2.15771 -2.13342 -3.12952 -0.98320 1.00886 -1.05062 3.14090 1.04942 3.10142 1.00975 -1.08173 1.07870 -1.01297 -3.10445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001810 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.748668e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2019.7946355264 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496388136 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.554845 0.000000 3.332038 2.282883 0.000000 3.892580 2.927720 3.589520 0.000000 3.914065 4.205418 4.600082 1.346511 0.000000 6.734401 7.806840 6.593087 9.501593 10.129691 0.000000 5.648427 6.352545 5.094377 8.134448 8.852165 1.537348 0.000000 6.892306 8.098240 7.177754 9.667232 10.198611 1.538080 2.555309 0.000000 8.105122 8.598445 7.500351 10.592609 11.335814 1.545083 2.515758 2.497819 0.000000 6.836058 8.642669 7.115674 10.015750 10.519112 1.545186 2.513818 2.498412 2.519884 0.000000 4.802451 5.283837 4.334355 7.040870 7.755067 2.583960 1.401680 2.897434 3.633203 3.617528 0.000000 5.853011 6.289591 4.760987 8.138237 8.941579 2.545997 1.402780 3.863417 3.057582 3.066089 2.392006 0.000000 4.443618 3.886730 2.469696 5.874032 6.819802 4.380287 2.843342 5.187345 5.097789 5.088319 2.427753 2.425363 0.000000 4.137531 3.943701 3.011528 5.836196 6.673607 3.866019 2.438931 4.290220 4.781199 4.765020 1.394364 2.768050 1.395837 0.000000 5.321654 5.218310 3.600915 7.123899 8.023488 3.841020 2.440841 4.994647 4.360314 4.359804 2.771587 1.393121 1.396457 2.395222 0.000000 4.462774 2.869498 1.461800 4.924324 6.014210 5.894947 4.358020 6.659905 6.560887 6.553400 3.818170 3.818178 1.514699 2.531558 2.534965 0.000000 2.817252 2.369218 2.395650 1.360698 2.245696 8.181840 6.810076 8.412682 9.287318 8.669458 5.762559 6.806844 4.599888 4.566931 5.831630 3.787013 0.000000 2.801773 4.532076 4.386043 2.154391 1.335391 9.324576 8.137100 9.369522 10.623531 9.582432 7.096266 8.291807 6.387328 6.157138 7.505143 5.822517 2.246557 0.000000 3.468422 1.235850 1.347769 2.497547 3.655556 7.420839 5.958467 7.784819 8.355635 8.064614 4.959954 5.839488 3.471401 3.621723 4.758425 2.481480 1.487331 3.716335 0.000000 1.740516 3.630050 3.100484 2.186780 2.234429 8.020013 6.781188 8.164986 9.281910 8.317661 5.775120 6.894069 4.989168 4.798479 6.100719 4.504543 1.391708 1.407750 2.632108 0.000000 3.340031 5.995237 5.681399 3.599266 2.494991 9.966049 8.923562 9.910553 11.361976 10.061439 7.934919 9.165318 7.496272 7.175427 8.517085 7.097274 3.710336 1.498551 5.147890 2.608733 0.000000 5.284455 2.974654 4.263364 1.459112 2.423437 10.398426 8.976771 10.594294 11.359875 11.038015 7.874657 8.909255 6.528023 6.588327 7.798207 5.383739 2.539799 3.536232 3.069955 3.621076 4.894246 0.000000 4.854375 6.923941 6.911115 4.202686 2.872593 11.461156 10.408253 11.357776 12.848454 11.581857 9.375358 10.647200 8.880138 8.570809 9.947009 8.355836 4.734772 2.542415 6.219895 3.899962 1.528536 5.209782 0.000000 7.140577 7.785716 7.157962 9.545828 10.149863 2.193982 2.835497 1.093948 2.756786 3.473196 2.854024 4.166737 5.176874 4.166649 5.157215 6.585052 8.346581 9.430008 7.635707 8.234994 10.067156 10.364896 11.469192 0.000000 6.142191 7.827451 6.883056 9.104464 9.518186 2.194579 2.838582 1.093882 3.472944 2.754621 2.846726 4.174868 5.176573 4.160585 5.161849 6.586359 7.872342 8.616329 7.419598 7.481917 9.047498 10.124646 10.483387 1.773235 0.000000 7.830702 9.190362 8.248930 10.721898 11.211202 2.164477 3.493968 1.093835 2.710957 2.715307 3.983948 4.690271 6.227995 5.378090 5.920896 7.716079 9.469893 10.341334 8.871932 9.166206 10.802783 11.670145 12.245427 1.765468 1.765080 0.000000 8.315008 8.278069 7.447049 10.468221 11.285717 2.188594 2.765417 2.765581 1.094361 3.483251 3.585170 3.369352 5.040343 4.645386 4.482452 6.436606 9.212030 10.675066 8.191265 9.336811 11.504810 11.127317 12.954405 2.573480 3.783843 3.094936 0.000000 8.913151 9.625244 8.533111 11.554443 12.245051 2.180033 3.472782 2.706660 1.094836 2.763564 4.539551 4.075288 6.159679 5.772261 5.414833 7.636396 10.248140 11.481169 9.371887 10.167345 12.138979 12.359770 13.628624 3.054029 3.719598 2.458481 1.772035 0.000000 8.335838 8.724407 7.471666 10.761742 11.553700 2.199827 2.784295 3.470103 1.093039 2.773379 4.069150 2.788169 5.034265 5.020510 4.052116 6.427181 9.442524 10.866462 8.446467 9.491008 11.651288 11.494693 13.149085 3.784494 4.346194 3.710537 1.769544 1.766984 0.000000 7.070672 8.763176 7.069930 10.174499 10.727813 2.199101 2.778533 3.470216 2.775414 1.093030 4.050374 2.793149 5.018866 4.999464 4.046345 6.413577 8.814522 9.819814 8.145691 8.520840 10.349564 11.162927 11.878013 4.345657 3.781568 3.715295 3.785379 3.120027 2.580505 0.000000 7.762908 9.666681 8.193169 11.022728 11.485008 2.180491 3.471622 2.710354 2.761266 1.094867 4.528466 4.080377 6.151843 5.759937 5.413347 7.629944 9.685848 10.514250 9.111185 9.285293 10.916903 12.062366 12.427858 3.724435 3.054029 2.466648 3.770483 2.552599 3.112221 1.767587 0.000000 6.042781 8.359956 6.769625 9.442647 9.832496 2.188537 2.764696 2.763620 3.483178 1.094421 3.559361 3.386705 5.027670 4.619262 4.486073 6.427519 8.111865 8.818744 7.675744 7.615149 9.187640 10.557654 10.703528 3.780445 2.568371 3.097426 4.339526 3.770711 3.785463 1.769556 1.772191 0.000000 4.993111 5.652917 4.995190 7.263389 7.880261 2.810480 2.161733 2.509368 3.920950 3.899769 1.082214 3.385412 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4.655638 6.540291 7.340393 6.832612 8.249235 7.695807 8.600766 7.549975 6.805426 7.967816 6.437266 5.184428 5.601134 3.301253 3.916338 2.966185 2.468345 0.000000 3.241547 6.453697 5.757374 4.178573 3.202315 9.889604 8.874966 9.942394 11.304928 9.827434 8.023614 9.022303 7.508912 7.308969 8.393347 7.151340 4.098903 2.117226 5.461952 2.889879 1.096147 5.513161 2.163858 10.210026 9.076555 10.806432 11.544099 12.067154 11.527641 10.040499 10.678312 8.918200 8.108639 9.816513 6.827963 8.781110 7.754730 7.593903 5.142401 0.000000 3.236385 6.238686 5.947832 4.168860 3.194194 9.530558 8.604053 9.329467 10.966342 9.633285 7.582180 9.004111 7.485230 6.976939 8.501625 7.286650 4.097129 2.116495 5.434252 2.897591 1.096244 5.494196 2.163536 9.485260 8.411320 10.174831 11.112811 11.681683 11.344816 10.024271 10.425848 8.730737 7.447101 9.892170 6.333318 9.075342 7.754236 7.946461 5.532346 1.746635 0.000000 5.559039 2.706155 3.894934 2.098100 3.237327 10.268458 8.790246 10.607476 11.134170 10.915578 7.788143 8.569254 6.164423 6.435372 7.364081 4.865822 2.773974 4.201913 2.865129 4.023332 5.618706 1.088659 6.049437 10.384126 10.226879 11.696577 10.894057 12.170300 11.175529 10.946389 11.969240 10.509528 8.169999 9.478987 5.760116 7.491110 4.615828 5.208930 4.366999 6.092143 6.259589 0.000000 5.925956 4.059915 5.205772 2.063647 2.480329 11.399948 9.987426 11.583872 12.397053 11.981700 8.893050 9.905172 7.542458 7.621202 8.783563 6.376451 3.347477 3.769117 4.080946 4.199425 4.932997 1.088609 4.937243 11.380455 11.070358 12.651925 12.189543 13.391098 12.525179 12.098116 13.004120 11.454878 9.128508 10.847252 6.833156 8.990155 6.218776 6.789939 5.484459 5.559365 5.651034 1.780512 0.000000 5.692241 2.871914 4.632654 2.105331 3.009471 10.381162 8.995584 10.464405 11.296633 11.147632 7.808978 9.045156 6.661876 6.563108 7.997465 5.611671 3.006538 4.068019 3.321579 4.102418 5.395758 1.090871 5.693061 10.130989 10.021610 11.534273 10.973345 12.280552 11.504154 11.348392 12.143792 10.710255 7.960562 10.047156 5.671535 8.339526 5.246115 6.229369 5.172189 6.142818 5.828487 1.778591 1.784410 0.000000 5.294124 6.811616 7.143453 4.135004 2.834984 11.704173 10.646263 11.505901 13.061941 11.951465 9.517247 10.963353 9.103889 8.697908 10.261554 8.561516 4.832258 2.825377 6.281118 4.184732 2.179015 4.973083 1.093122 11.519883 10.644257 12.404401 13.084341 13.845331 13.419053 12.308390 12.791503 11.108454 9.400701 11.901843 7.897069 10.744073 8.814483 9.178822 6.916362 3.080263 2.529575 5.931042 4.668243 5.275835 0.000000 5.430417 7.936402 7.799204 5.272685 3.954195 11.956572 10.995959 11.798921 13.392420 11.977463 10.004348 11.281810 9.657865 9.303225 10.665656 9.232071 5.712462 3.474007 7.188905 4.744359 2.161934 6.302908 1.093185 11.970393 10.870128 12.629946 13.555560 14.119137 13.718040 12.300514 12.769019 11.043801 9.916784 12.134166 8.644840 11.110391 9.667371 9.757997 7.353085 2.484621 2.485339 7.136244 6.012592 6.769821 1.770147 0.000000 5.297519 7.009804 6.983006 4.142991 2.842144 12.001956 10.868941 12.014205 13.350861 12.110857 9.876434 10.978458 9.123141 8.969095 10.170752 8.444535 4.832530 2.824985 6.304157 4.178708 2.179127 4.991924 1.093201 12.130485 11.183776 12.933844 13.456694 14.176046 13.575861 12.322305 13.001125 11.258771 9.938862 11.838406 8.302974 10.493563 8.813866 8.871047 6.604448 2.531181 3.080211 5.749783 4.552882 5.622672 1.766281 1.770095 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3642,1.6524,.6336;-1.6828,-2.5717,-1.0405;-.7132,-1.6117,.7898;-4.0483,-.9793,-.3772;-4.8376,.109,-.301;5.2581,.9363,-.3587;4.012,.0775,-.0885;5.136,1.7536,-1.656;6.4965,.0203,-.4797;5.4642,1.9197,.8152;2.8918,.0704,-.931;3.9605,-.7421,1.0488;1.7361,-1.5275,.4851;1.7755,-.7168,-.6505;2.8454,-1.5272,1.3334;.5255,-2.3879,.7826;-2.754,-.6957,-.0677;-4.0553,1.1316,.0534;-1.6711,-1.7117,-.153;-2.7367,.6665,.2168;-4.5618,2.5304,.2334;-4.6285,-2.2598,-.7682;-6.0625,2.6908,-.0083;5.0133,1.1101,-2.5321;4.2933,2.4502,-1.6211;6.0457,2.3429,-1.8032;6.3751,-.6932,-1.3006;7.391,.6192,-.6793;6.6738,-.5473,.4375;5.611,1.3951,1.7628;6.3477,2.5414,.6369;4.5996,2.5815,.9256;2.873,.6822,-1.8234;4.7994,-.7677,1.7348;.9241,-.6926,-1.3236;2.8392,-2.1441,2.227;.4121,-3.169,.0299;.6391,-2.877,1.7526;-.795,-.8855,1.4881;-4.3084,2.8619,1.247;-4.0021,3.1888,-.4412;-4.1981,-3.0619,-.1711;-5.6998,-2.1993,-.5847;-4.443,-2.4558,-1.8252;-6.3343,2.4044,-1.0276;-6.356,3.7331,.1417;-6.6449,2.0714,.6789; 0.4651338 0.1012402 0.0890623 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= 658 RedAO= T EigKep= 1.67D-06 NBF= 658 NBsUse= 654 1.00D-06 EigRej= 9.57D-07 NBFU= 654 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= 664 664 664 664 664 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41197165397 -1400.41197165 1 1.395076566106e+03 -7.318879302761e+03 2.503647634586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414636941 LenY= 1414172499 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14623 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.03D-14 1.00D-09 XBig12= 2.70D+02 5.89D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.03D-14 1.00D-09 XBig12= 4.99D+01 1.37D+00. 141 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 4.28D-01 8.52D-02. 141 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 2.24D-03 5.00D-03. 141 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 5.60D-06 1.99D-04. 116 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 1.00D-08 6.55D-06. 37 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 1.46D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 5.03D-14 1.00D-09 XBig12= 1.88D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.266 22.081 338.364 28.995 -2.554 283.006 408.119 28.203 369.354 36.944 -1.077 329.665 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99326.900S Fri Sep 6 00:32:04 2024 -101.56908 -19.10614 -14.40536 -14.35231 -14.34324 -10.29819 -10.23362 -10.23103 -10.21122 -10.21064 -10.20410 -10.18550 -10.18153 -10.17930 -10.17578 -10.17281 -10.17110 -10.16964 -10.16953 -10.15517 -10.15115 -10.15095 -10.14963 -9.48350 -7.24819 -7.23822 -7.23802 -1.07240 -1.05225 -0.94220 -0.88872 -0.86431 -0.85750 -0.81730 -0.79538 -0.77124 -0.76028 -0.74668 -0.70303 -0.69630 -0.68072 -0.67990 -0.63553 -0.63326 -0.60580 -0.60128 -0.59590 -0.57539 -0.54711 -0.53372 -0.50355 -0.49610 -0.49112 -0.48077 -0.46661 -0.45591 -0.45214 -0.44941 -0.44418 -0.43692 -0.43479 -0.43343 -0.42300 -0.41915 -0.41434 -0.40502 -0.40274 -0.39711 -0.39039 -0.37736 -0.37220 -0.36985 -0.36127 -0.36059 -0.35964 -0.35634 -0.34999 -0.34782 -0.33787 -0.32748 -0.32211 -0.31436 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3.46567 3.51801 3.56209 3.57505 3.58938 3.62279 3.67486 3.68242 3.71266 3.74097 3.78013 3.79215 3.80453 3.81025 3.81090 3.81364 3.81579 3.83112 3.83437 3.85045 3.85866 3.87203 3.88173 3.90252 3.96324 3.98567 4.02432 4.02825 4.10947 4.16966 4.18523 4.21724 4.24215 4.27133 4.28751 4.32245 4.40005 4.45894 4.61399 4.82821 4.86688 4.95503 5.02975 5.13098 5.29114 5.47646 5.79310 9.84135 23.61679 23.62412 23.82242 23.88070 23.89581 23.90100 23.94474 23.95675 23.96563 23.97464 23.97853 23.98982 23.99423 24.00242 24.05385 24.07862 24.11384 24.19470 25.90351 26.32625 26.78185 35.51909 35.58349 35.60521 50.03069 215.84669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.461330 -0.437754 0.037938 0.145125 -0.199870 0.426412 0.686099 -0.574723 -0.606012 -0.619738 -0.482389 -0.481065 0.757568 -0.246218 -0.511657 -0.510890 0.186707 -0.061129 -0.148896 -0.540222 -0.412717 -0.280865 -0.600676 0.151475 0.150843 0.157661 0.149452 0.149003 0.149378 0.150255 0.148914 0.148465 0.154932 0.148788 0.159066 0.148898 0.206252 0.176702 0.274759 0.181837 0.183432 0.185145 0.186692 0.195913 0.150792 0.155259 0.149727 -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 Cl O N N N C C C C C C C C C C C C C C C C C C 0.461330 -0.437754 0.312696 0.145125 -0.199870 0.426412 0.686099 -0.114744 -0.158178 -0.172104 -0.327457 -0.332276 0.757568 -0.087152 -0.362759 -0.127936 0.186707 -0.061129 -0.148896 -0.540222 -0.047448 0.286885 -0.144899 -0.00000 7.81546999e-01 3.11581360e-01 1.28403995e+00 3.96265918e+02 2.20805310e+01 3.38364151e+02 2.89949571e+01 -2.55408153e+00 2.83006009e+02 -2.2015 -0.0021 -0.0018 -0.0017 5.3374 9.3105 13.8439 17.1637 19.1238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3715 16.5334 19.0912 31.6205 41.6688 54.9389 70.3780 82.6123 109.1497 131.0466 148.2165 157.5789 163.2447 200.7315 210.8500 234.3923 250.8335 254.8733 268.4700 275.9964 290.5883 296.4596 319.3310 336.5797 343.3511 348.6400 366.4526 382.9041 404.5570 413.4288 417.9388 455.9929 476.2648 517.1819 534.4436 568.3993 593.4138 605.8249 631.6267 653.1219 664.8528 677.8915 683.0551 757.3575 765.9920 793.9632 808.0077 822.5506 850.1465 854.7440 859.7727 861.6599 933.0475 945.4060 968.8366 974.1005 982.9443 991.8076 993.8567 1035.1958 1045.7736 1052.0289 1053.5815 1061.4177 1088.2670 1101.2228 1109.1709 1127.3082 1143.1920 1151.6456 1170.7553 1216.3987 1220.2463 1224.8175 1236.3111 1266.2193 1284.1435 1290.5467 1294.0069 1318.1422 1324.0133 1335.5817 1347.8987 1386.8226 1398.9941 1401.3037 1401.7673 1415.6965 1426.0561 1440.6337 1450.4804 1466.8793 1470.1257 1474.1896 1477.0391 1477.7262 1480.9207 1481.3809 1482.2282 1485.5360 1495.5153 1495.8478 1499.5879 1503.6320 1508.2318 1544.7675 1546.1683 1575.7925 1607.0632 1649.4418 1657.9115 3014.2874 3015.7551 3019.3440 3023.5023 3030.8362 3040.9111 3060.8307 3062.0513 3077.0575 3078.0580 3085.2703 3086.5378 3089.2093 3091.6376 3096.0060 3097.2417 3111.8293 3136.7685 3156.8717 3160.4691 3162.7634 3180.2002 3199.7357 3610.7814 4.1871 5.1503 3.3487 2.6986 3.4541 7.1114 4.4684 3.5950 1.1952 3.6242 2.8831 4.3480 4.1721 3.0705 2.7800 2.3177 1.5697 1.6606 3.6603 3.3033 1.3835 2.4325 2.8901 2.4605 1.2253 2.4947 2.4484 3.8912 3.9925 3.4508 2.8481 4.3016 3.0441 4.1079 2.9376 1.8580 2.8172 2.7550 3.1119 6.8423 4.9429 3.7318 4.6640 3.7378 6.2610 4.6381 1.3555 3.4411 2.0230 1.2573 2.5460 3.7258 1.7788 1.7058 1.2297 1.5056 2.3750 2.4656 1.3685 2.9203 1.5885 2.1138 1.4412 2.3588 2.6777 2.9104 1.5402 2.7575 1.3226 1.4728 3.3427 1.3904 2.6900 2.3685 1.9564 1.2865 2.9021 1.1451 2.7270 4.1097 3.9932 2.0284 1.4015 1.4771 1.2077 1.3893 1.9690 1.4409 1.2144 2.3757 1.6097 1.1756 1.0700 1.2075 1.0468 1.8463 1.0466 1.6090 1.0507 1.0388 1.0641 1.3148 1.0495 1.7291 1.0607 2.3217 5.0478 2.3145 5.5944 5.7332 7.6060 1.0350 1.0350 1.0604 1.0361 1.0352 1.1016 1.0337 1.0625 1.1025 1.1024 1.1015 1.1028 1.1020 1.1013 1.1026 1.1030 1.1026 1.1042 1.0886 1.1064 1.0898 1.0927 1.0915 1.0782 0.0003 0.0008 0.0007 0.0016 0.0035 0.0126 0.0130 0.0145 0.0084 0.0367 0.0373 0.0636 0.0655 0.0729 0.0728 0.0750 0.0582 0.0636 0.1554 0.1483 0.0688 0.1260 0.1736 0.1642 0.0851 0.1787 0.1937 0.3361 0.3850 0.3475 0.2931 0.5270 0.4068 0.6474 0.4944 0.3537 0.5845 0.5957 0.7315 1.7197 1.2873 1.0104 1.2821 1.2632 2.1644 1.7226 0.5214 1.3718 0.8615 0.5412 1.1089 1.6298 0.9124 0.8983 0.6801 0.8417 1.3520 1.4290 0.7964 1.8438 1.0235 1.3784 0.9426 1.5657 1.8684 2.0795 1.1164 2.0647 1.0184 1.1509 2.6995 1.2121 2.3599 2.0935 1.7618 1.2153 2.8196 1.1237 2.6904 4.2071 4.1243 2.1318 1.5002 1.6738 1.3927 1.6074 2.2796 1.7015 1.4550 2.9050 1.9954 1.4904 1.3625 1.5461 1.3455 2.3755 1.3523 2.0804 1.3601 1.3507 1.4022 1.7334 1.3906 2.3033 1.4216 3.2643 7.1099 3.3862 8.5127 9.1902 12.3176 5.5408 5.5461 5.6955 5.5804 5.6027 6.0017 5.7057 5.8697 6.1505 6.1538 6.1778 6.1898 6.1960 6.2020 6.2267 6.2339 6.2905 6.4010 6.3918 6.5112 6.4230 6.5110 6.5839 8.2820 0.2994 0.2861 0.2571 0.2898 0.2499 7.9072 0.1406 5.5736 0.2561 4.8992 2.9356 4.8076 0.7097 4.3735 2.4283 1.7898 2.7247 1.1975 5.1674 3.9004 0.7708 6.4834 12.8277 2.0910 0.8040 2.7975 1.7950 13.5413 2.3762 8.2181 0.2396 12.3107 3.8487 6.4156 6.4566 113.7504 67.3545 29.6806 21.0219 0.2582 5.5121 10.4372 1.5713 1.1773 18.7079 0.9417 8.3193 12.4598 27.5956 0.2397 29.7027 17.1659 2.6795 1.7813 0.5517 7.3151 12.4312 24.8567 0.0421 18.0447 2.5113 3.3490 0.4744 46.6613 20.1597 36.0935 1.2604 21.2022 7.3601 21.3194 15.9127 0.8168 8.7721 3.6345 2.1489 8.5533 34.4617 0.9638 259.6795 62.1631 26.8396 42.0589 12.3896 13.6755 12.3460 10.5203 10.5972 14.0847 1.2039 22.7928 39.9826 17.6753 19.6975 21.0078 0.0508 42.2269 0.0814 23.2946 0.2041 12.5220 10.5920 6.8852 11.8331 72.9766 13.3414 31.1442 26.3771 547.3526 4.6532 11.3809 666.3931 53.6152 40.8922 25.1117 36.3074 36.0668 11.9675 36.6698 40.7432 14.1331 26.5752 132.1897 41.2554 35.8362 83.0857 49.5942 50.2432 4.7315 10.8706 14.2910 5.7225 11.8044 25.2938 9.2556 87.0519 -0.09 0.04 0.08 0.07 0.05 0.01 -0.01 0.06 0.05 0.02 -0.01 -0.06 -0.01 -0.03 -0.07 0.05 -0.06 -0.04 0.03 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.12 -0.18 0.20 -0.13 -0.01 -0.00 0.04 0.05 0.05 -0.02 -0.01 0.00 0.05 0.07 -0.02 0.07 0.08 0.04 0.01 0.02 -0.00 0.07 0.10 -0.00 0.02 -0.01 -0.05 -0.02 -0.03 0.03 0.05 0.02 -0.05 0.01 0.01 -0.10 -0.03 -0.02 0.07 -0.02 -0.11 -0.10 -0.08 -0.02 -0.09 0.07 -0.02 0.03 0.05 0.10 0.02 -0.02 -0.02 -0.10 -0.07 -0.22 0.01 -0.16 -0.21 0.02 -0.19 -0.23 0.24 -0.18 -0.05 0.22 -0.17 -0.05 0.24 -0.09 0.09 -0.02 0.06 0.06 0.08 -0.06 -0.04 -0.04 0.11 0.11 0.05 -0.01 0.01 0.01 0.03 0.13 -0.01 0.12 0.12 -0.04 0.05 0.05 -0.11 -0.03 -0.02 -0.12 -0.01 -0.02 0.07 -0.02 -0.11 0.06 -0.05 -0.14 0.11 0.01 -0.10 -0.09 -0.08 -0.03 -0.13 -0.09 -0.02 -0.08 -0.10 -0.03 0.03 -0.05 0.19 0.06 0.01 0.00 -0.02 -0.06 0.08 0.05 0.03 -0.08 0.07 0.04 -0.09 -0.09 0.03 -0.06 -0.07 0.00 -0.03 -0.12 -0.02 -0.09 -0.07 0.06 -0.04 -0.11 0.07 -0.10 -0.07 -0.05 -0.01 -0.03 0.03 -0.00 -0.02 -0.04 0.05 -0.05 -0.07 0.02 -0.01 0.02 0.03 -0.01 -0.05 0.09 0.04 -0.01 0.01 0.06 0.01 -0.00 0.03 -0.02 0.03 0.04 -0.02 0.07 0.08 0.01 0.02 0.06 0.05 -0.18 0.11 0.07 -0.15 -0.11 -0.05 -0.07 -0.14 -0.04 -0.11 -0.14 -0.00 -0.12 -0.05 0.03 -0.02 -0.08 0.08 -0.07 -0.04 0.09 -0.02 -0.09 0.11 -0.08 -0.13 0.09 -0.12 -0.13 0.05 -0.11 -0.10 -0.08 -0.03 -0.03 0.07 -0.01 -0.06 -0.11 0.03 0.01 0.04 0.05 -0.00 -0.07 0.12 0.01 -0.01 0.11 -0.04 -0.08 0.10 -0.03 -0.05 0.07 0.17 0.04 0.12 0.02 0.02 -0.20 0.05 0.06 -0.22 0.10 0.11 -0.18 0.22 0.13 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0.07 0.10 -0.02 0.06 0.05 -0.16 -0.01 -0.13 -0.03 -0.13 -0.08 -0.10 -0.15 -0.14 0.17 -0.08 0.00 0.15 -0.09 -0.02 0.17 -0.00 0.11 0.11 -0.19 -0.15 -0.16 0.30 0.20 0.12 -0.23 -0.18 -0.15 0.27 0.17 0.02 0.01 -0.06 0.00 -0.03 -0.05 -0.01 -0.04 -0.01 -0.04 -0.06 0.09 0.06 0.01 0.13 0.00 -0.01 -0.02 -0.01 -0.01 0.03 -0.04 0.02 -0.00 0.09 0.06 -0.05 0.04 0.02 0.00 -0.02 0.00 -0.08 0.05 0.08 -0.15 0.22 0.24 -0.23 -0.02 -0.04 0.05 0.06 -0.00 0.06 0.02 -0.03 0.11 -0.09 -0.02 0.00 -0.05 -0.06 0.02 -0.14 -0.01 0.02 -0.06 0.03 -0.04 -0.10 -0.03 0.01 -0.07 -0.07 0.04 -0.01 -0.07 0.01 -0.02 -0.08 0.07 -0.06 -0.08 0.07 0.00 -0.08 0.04 -0.03 -0.05 0.12 0.07 0.06 -0.04 0.00 -0.00 0.05 0.10 0.10 -0.09 0.04 0.05 -0.04 -0.05 -0.03 0.10 0.11 -0.03 0.09 -0.03 -0.05 -0.02 -0.14 0.00 0.01 -0.16 -0.03 0.04 -0.17 0.03 0.00 -0.05 0.03 -0.04 -0.08 0.06 -0.05 -0.02 0.02 -0.05 -0.06 -0.04 -0.00 -0.13 0.01 -0.00 -0.12 -0.06 0.04 -0.10 -0.07 0.05 0.01 -0.07 -0.01 -0.07 -0.08 0.09 0.03 -0.08 0.04 -0.03 -0.10 0.17 -0.06 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,-1.6154,-.8196;-1.5534,2.4567,1.1985;-.6117,1.6533,-.7197;-3.925,.9135,.4463;-4.7122,-.1683,.2946;5.3855,-.9542,.1191;4.1325,-.0816,-.0597;5.2874,-1.875,1.3472;6.623,-.0457,.294;5.5749,-1.8377,-1.1343;3.0265,-.148,.7988;4.0596,.8278,-1.1253;1.8427,1.5551,-.463;1.9034,.6546,.6018;2.9376,1.6287,-1.3266;.6247,2.4316,-.6695;-2.6352,.6617,.0936;-3.9329,-1.1553,-.1549;-1.554,1.672,.2437;-2.6186,-.6727,-.3013;-4.4382,-2.5369,-.44;-4.5023,2.1553,.95;-5.9342,-2.7229,-.1876;5.1775,-1.3055,2.2748;4.4463,-2.57,1.2694;6.2012,-2.4704,1.4309;6.5133,.5979,1.1723;7.5225,-.655,.4295;6.7833,.5955,-.5765;5.7043,-1.237,-2.0383;6.463,-2.468,-1.0218;4.7105,-2.492,-1.2842;3.0244,-.8306,1.6385;4.8869,.9128,-1.8206;1.0634,.572,1.2845;2.9146,2.3163,-2.1668;.5216,3.1483,.1462;.7206,2.9986,-1.5981;-.703,.986,-1.4735;-4.2008,-2.7836,-1.4813;-3.8653,-3.2457,.1694;-4.0843,3.0053,.4133;-5.5763,2.1054,.7797;-4.2998,2.2654,2.0162;-6.1898,-2.5217,.856;-6.227,-3.7508,-.4173;-6.5298,-2.0521,-.8124; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tebufenpyrad CONF148 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2019.7946355264 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496388136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.554845 0.000000 3.332038 2.282883 0.000000 3.892580 2.927720 3.589520 0.000000 3.914065 4.205418 4.600082 1.346511 0.000000 6.734401 7.806840 6.593087 9.501593 10.129691 0.000000 5.648427 6.352545 5.094377 8.134448 8.852165 1.537348 0.000000 6.892306 8.098240 7.177754 9.667232 10.198611 1.538080 2.555309 0.000000 8.105122 8.598445 7.500351 10.592609 11.335814 1.545083 2.515758 2.497819 0.000000 6.836058 8.642669 7.115674 10.015750 10.519112 1.545186 2.513818 2.498412 2.519884 0.000000 4.802451 5.283837 4.334355 7.040870 7.755067 2.583960 1.401680 2.897434 3.633203 3.617528 0.000000 5.853011 6.289591 4.760987 8.138237 8.941579 2.545997 1.402780 3.863417 3.057582 3.066089 2.392006 0.000000 4.443618 3.886730 2.469696 5.874032 6.819802 4.380287 2.843342 5.187345 5.097789 5.088319 2.427753 2.425363 0.000000 4.137531 3.943701 3.011528 5.836196 6.673607 3.866019 2.438931 4.290220 4.781199 4.765020 1.394364 2.768050 1.395837 0.000000 5.321654 5.218310 3.600915 7.123899 8.023488 3.841020 2.440841 4.994647 4.360314 4.359804 2.771587 1.393121 1.396457 2.395222 0.000000 4.462774 2.869498 1.461800 4.924324 6.014210 5.894947 4.358020 6.659905 6.560887 6.553400 3.818170 3.818178 1.514699 2.531558 2.534965 0.000000 2.817252 2.369218 2.395650 1.360698 2.245696 8.181840 6.810076 8.412682 9.287318 8.669458 5.762559 6.806844 4.599888 4.566931 5.831630 3.787013 0.000000 2.801773 4.532076 4.386043 2.154391 1.335391 9.324576 8.137100 9.369522 10.623531 9.582432 7.096266 8.291807 6.387328 6.157138 7.505143 5.822517 2.246557 0.000000 3.468422 1.235850 1.347769 2.497547 3.655556 7.420839 5.958467 7.784819 8.355635 8.064614 4.959954 5.839488 3.471401 3.621723 4.758425 2.481480 1.487331 3.716335 0.000000 1.740516 3.630050 3.100484 2.186780 2.234429 8.020013 6.781188 8.164986 9.281910 8.317661 5.775120 6.894069 4.989168 4.798479 6.100719 4.504543 1.391708 1.407750 2.632108 0.000000 3.340031 5.995237 5.681399 3.599266 2.494991 9.966049 8.923562 9.910553 11.361976 10.061439 7.934919 9.165318 7.496272 7.175427 8.517085 7.097274 3.710336 1.498551 5.147890 2.608733 0.000000 5.284455 2.974654 4.263364 1.459112 2.423437 10.398426 8.976771 10.594294 11.359875 11.038015 7.874657 8.909255 6.528023 6.588327 7.798207 5.383739 2.539799 3.536232 3.069955 3.621076 4.894246 0.000000 4.854375 6.923941 6.911115 4.202686 2.872593 11.461156 10.408253 11.357776 12.848454 11.581857 9.375358 10.647200 8.880138 8.570809 9.947009 8.355836 4.734772 2.542415 6.219895 3.899962 1.528536 5.209782 0.000000 7.140577 7.785716 7.157962 9.545828 10.149863 2.193982 2.835497 1.093948 2.756786 3.473196 2.854024 4.166737 5.176874 4.166649 5.157215 6.585052 8.346581 9.430008 7.635707 8.234994 10.067156 10.364896 11.469192 0.000000 6.142191 7.827451 6.883056 9.104464 9.518186 2.194579 2.838582 1.093882 3.472944 2.754621 2.846726 4.174868 5.176573 4.160585 5.161849 6.586359 7.872342 8.616329 7.419598 7.481917 9.047498 10.124646 10.483387 1.773235 0.000000 7.830702 9.190362 8.248930 10.721898 11.211202 2.164477 3.493968 1.093835 2.710957 2.715307 3.983948 4.690271 6.227995 5.378090 5.920896 7.716079 9.469893 10.341334 8.871932 9.166206 10.802783 11.670145 12.245427 1.765468 1.765080 0.000000 8.315008 8.278069 7.447049 10.468221 11.285717 2.188594 2.765417 2.765581 1.094361 3.483251 3.585170 3.369352 5.040343 4.645386 4.482452 6.436606 9.212030 10.675066 8.191265 9.336811 11.504810 11.127317 12.954405 2.573480 3.783843 3.094936 0.000000 8.913151 9.625244 8.533111 11.554443 12.245051 2.180033 3.472782 2.706660 1.094836 2.763564 4.539551 4.075288 6.159679 5.772261 5.414833 7.636396 10.248140 11.481169 9.371887 10.167345 12.138979 12.359770 13.628624 3.054029 3.719598 2.458481 1.772035 0.000000 8.335838 8.724407 7.471666 10.761742 11.553700 2.199827 2.784295 3.470103 1.093039 2.773379 4.069150 2.788169 5.034265 5.020510 4.052116 6.427181 9.442524 10.866462 8.446467 9.491008 11.651288 11.494693 13.149085 3.784494 4.346194 3.710537 1.769544 1.766984 0.000000 7.070672 8.763176 7.069930 10.174499 10.727813 2.199101 2.778533 3.470216 2.775414 1.093030 4.050374 2.793149 5.018866 4.999464 4.046345 6.413577 8.814522 9.819814 8.145691 8.520840 10.349564 11.162927 11.878013 4.345657 3.781568 3.715295 3.785379 3.120027 2.580505 0.000000 7.762908 9.666681 8.193169 11.022728 11.485008 2.180491 3.471622 2.710354 2.761266 1.094867 4.528466 4.080377 6.151843 5.759937 5.413347 7.629944 9.685848 10.514250 9.111185 9.285293 10.916903 12.062366 12.427858 3.724435 3.054029 2.466648 3.770483 2.552599 3.112221 1.767587 0.000000 6.042781 8.359956 6.769625 9.442647 9.832496 2.188537 2.764696 2.763620 3.483178 1.094421 3.559361 3.386705 5.027670 4.619262 4.486073 6.427519 8.111865 8.818744 7.675744 7.615149 9.187640 10.557654 10.703528 3.780445 2.568371 3.097426 4.339526 3.770711 3.785463 1.769556 1.772191 0.000000 4.993111 5.652917 4.995190 7.263389 7.880261 2.810480 2.161733 2.509368 3.920950 3.899769 1.082214 3.385412 3.391835 2.130097 3.853278 4.661247 6.053436 7.192017 5.400912 5.969122 7.932302 8.126521 9.336576 2.294860 2.276801 3.581070 3.798735 4.661076 4.590195 4.567941 4.645738 3.761037 0.000000 6.712627 7.278438 5.656401 9.098802 9.888610 2.738079 2.158429 4.238828 2.899120 2.917147 3.383467 1.084017 3.394535 3.851753 2.134519 4.668835 7.765861 9.210884 6.806114 7.820106 10.038125 9.867947 11.531770 4.666713 4.676847 4.872995 3.420817 3.803658 2.290203 2.310245 3.814781 3.451348 4.298203 0.000000 3.816462 3.225958 2.826993 5.069822 5.906351 4.729469 3.413720 4.882001 5.680834 5.657828 2.146624 3.853575 2.151192 1.085616 3.383375 2.732865 3.886609 5.478881 3.023891 4.197733 6.550327 5.796166 7.873376 4.629445 4.617014 5.972797 5.451087 6.629971 6.015109 5.987584 6.611864 5.411793 2.436816 4.937334 0.000000 5.883918 5.595360 3.868957 7.454976 8.390461 4.693248 3.416533 5.961969 5.038539 5.039703 3.857431 2.147375 2.152058 3.383603 1.085932 2.738439 6.216713 7.936532 5.118082 6.559789 8.977750 8.046779 10.373690 6.161645 6.166830 6.830595 5.201194 6.066452 4.522927 4.519347 6.065624 5.208068 4.939191 2.445260 4.287324 0.000000 5.173502 2.427153 2.066133 4.985568 6.197871 6.363061 4.849018 7.027708 6.888476 7.213564 4.191134 4.418040 2.157475 2.887102 3.211785 1.090701 4.018821 6.201061 2.548924 4.965956 7.567312 5.183713 8.732649 6.785659 7.025968 8.091824 6.592253 7.972347 6.800638 7.131813 8.258794 7.169762 4.931788 5.284089 2.868180 3.430561 0.000000 5.077409 3.644954 2.087234 5.487150 6.567095 6.350931 4.847154 7.299460 6.905528 6.867949 4.578525 4.010572 2.151994 3.425297 2.620199 1.092255 4.425422 6.402561 3.213458 5.129387 7.654851 5.872159 8.888880 7.306753 7.287870 8.313904 6.855154 7.982833 6.601135 6.555209 7.949287 6.794434 5.517776 4.664518 3.783549 2.366996 1.761955 0.000000 2.737661 3.166322 1.010874 3.751292 4.531221 6.585637 5.149817 7.212957 7.606519 6.892048 4.512022 4.777922 2.797370 3.348125 3.699817 2.121032 2.508830 4.093430 2.035610 2.791942 5.237461 4.655638 6.540291 7.340393 6.832612 8.249235 7.695807 8.600766 7.549975 6.805426 7.967816 6.437266 5.184428 5.601134 3.301253 3.916338 2.966185 2.468345 0.000000 3.241547 6.453697 5.757374 4.178573 3.202315 9.889604 8.874966 9.942394 11.304928 9.827434 8.023614 9.022303 7.508912 7.308969 8.393347 7.151340 4.098903 2.117226 5.461952 2.889879 1.096147 5.513161 2.163858 10.210026 9.076555 10.806432 11.544099 12.067154 11.527641 10.040499 10.678312 8.918200 8.108639 9.816513 6.827963 8.781110 7.754730 7.593903 5.142401 0.000000 3.236385 6.238686 5.947832 4.168860 3.194194 9.530558 8.604053 9.329467 10.966342 9.633285 7.582180 9.004111 7.485230 6.976939 8.501625 7.286650 4.097129 2.116495 5.434252 2.897591 1.096244 5.494196 2.163536 9.485260 8.411320 10.174831 11.112811 11.681683 11.344816 10.024271 10.425848 8.730737 7.447101 9.892170 6.333318 9.075342 7.754236 7.946461 5.532346 1.746635 0.000000 5.559039 2.706155 3.894934 2.098100 3.237327 10.268458 8.790246 10.607476 11.134170 10.915578 7.788143 8.569254 6.164423 6.435372 7.364081 4.865822 2.773974 4.201913 2.865129 4.023332 5.618706 1.088659 6.049437 10.384126 10.226879 11.696577 10.894057 12.170300 11.175529 10.946389 11.969240 10.509528 8.169999 9.478987 5.760116 7.491110 4.615828 5.208930 4.366999 6.092143 6.259589 0.000000 5.925956 4.059915 5.205772 2.063647 2.480329 11.399948 9.987426 11.583872 12.397053 11.981700 8.893050 9.905172 7.542458 7.621202 8.783563 6.376451 3.347477 3.769117 4.080946 4.199425 4.932997 1.088609 4.937243 11.380455 11.070358 12.651925 12.189543 13.391098 12.525179 12.098116 13.004120 11.454878 9.128508 10.847252 6.833156 8.990155 6.218776 6.789939 5.484459 5.559365 5.651034 1.780512 0.000000 5.692241 2.871914 4.632654 2.105331 3.009471 10.381162 8.995584 10.464405 11.296633 11.147632 7.808978 9.045156 6.661876 6.563108 7.997465 5.611671 3.006538 4.068019 3.321579 4.102418 5.395758 1.090871 5.693061 10.130989 10.021610 11.534273 10.973345 12.280552 11.504154 11.348392 12.143792 10.710255 7.960562 10.047156 5.671535 8.339526 5.246115 6.229369 5.172189 6.142818 5.828487 1.778591 1.784410 0.000000 5.294124 6.811616 7.143453 4.135004 2.834984 11.704173 10.646263 11.505901 13.061941 11.951465 9.517247 10.963353 9.103889 8.697908 10.261554 8.561516 4.832258 2.825377 6.281118 4.184732 2.179015 4.973083 1.093122 11.519883 10.644257 12.404401 13.084341 13.845331 13.419053 12.308390 12.791503 11.108454 9.400701 11.901843 7.897069 10.744073 8.814483 9.178822 6.916362 3.080263 2.529575 5.931042 4.668243 5.275835 0.000000 5.430417 7.936402 7.799204 5.272685 3.954195 11.956572 10.995959 11.798921 13.392420 11.977463 10.004348 11.281810 9.657865 9.303225 10.665656 9.232071 5.712462 3.474007 7.188905 4.744359 2.161934 6.302908 1.093185 11.970393 10.870128 12.629946 13.555560 14.119137 13.718040 12.300514 12.769019 11.043801 9.916784 12.134166 8.644840 11.110391 9.667371 9.757997 7.353085 2.484621 2.485339 7.136244 6.012592 6.769821 1.770147 0.000000 5.297519 7.009804 6.983006 4.142991 2.842144 12.001956 10.868941 12.014205 13.350861 12.110857 9.876434 10.978458 9.123141 8.969095 10.170752 8.444535 4.832530 2.824985 6.304157 4.178708 2.179127 4.991924 1.093201 12.130485 11.183776 12.933844 13.456694 14.176046 13.575861 12.322305 13.001125 11.258771 9.938862 11.838406 8.302974 10.493563 8.813866 8.871047 6.604448 2.531181 3.080211 5.749783 4.552882 5.622672 1.766281 1.770095 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3642,1.6524,.6336;-1.6828,-2.5717,-1.0405;-.7132,-1.6117,.7898;-4.0483,-.9793,-.3772;-4.8376,.109,-.301;5.2581,.9363,-.3587;4.012,.0775,-.0885;5.136,1.7536,-1.656;6.4965,.0203,-.4797;5.4642,1.9197,.8152;2.8918,.0704,-.931;3.9605,-.7421,1.0488;1.7361,-1.5275,.4851;1.7755,-.7168,-.6505;2.8454,-1.5272,1.3334;.5255,-2.3879,.7826;-2.754,-.6957,-.0677;-4.0553,1.1316,.0534;-1.6711,-1.7117,-.153;-2.7367,.6665,.2168;-4.5618,2.5304,.2334;-4.6285,-2.2598,-.7682;-6.0625,2.6908,-.0083;5.0133,1.1101,-2.5321;4.2933,2.4502,-1.6211;6.0457,2.3429,-1.8032;6.3751,-.6932,-1.3006;7.391,.6192,-.6793;6.6738,-.5473,.4375;5.611,1.3951,1.7628;6.3477,2.5414,.6369;4.5996,2.5815,.9256;2.873,.6822,-1.8234;4.7994,-.7677,1.7348;.9241,-.6926,-1.3236;2.8392,-2.1441,2.227;.4121,-3.169,.0299;.6391,-2.877,1.7526;-.795,-.8855,1.4881;-4.3084,2.8619,1.247;-4.0021,3.1888,-.4412;-4.1981,-3.0619,-.1711;-5.6998,-2.1993,-.5847;-4.443,-2.4558,-1.8252;-6.3343,2.4044,-1.0276;-6.356,3.7331,.1417;-6.6449,2.0714,.6789; 0.4651338 0.1012402 0.0890623 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= 658 RedAO= T EigKep= 1.67D-06 NBF= 658 NBsUse= 654 1.00D-06 EigRej= 9.57D-07 NBFU= 654 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= 664 664 664 664 664 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41197165400 -1400.41197165 1 1.395076567843e+03 -7.318879306231e+03 2.503647636319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414636941 LenY= 1414172499 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. PT873.200S Fri Sep 6 00:33:58 2024 -101.56908 -19.10614 -14.40536 -14.35231 -14.34324 -10.29819 -10.23362 -10.23103 -10.21122 -10.21064 -10.20410 -10.18550 -10.18153 -10.17930 -10.17578 -10.17281 -10.17110 -10.16964 -10.16953 -10.15517 -10.15115 -10.15095 -10.14963 -9.48350 -7.24819 -7.23822 -7.23802 -1.07240 -1.05225 -0.94220 -0.88872 -0.86431 -0.85750 -0.81730 -0.79538 -0.77124 -0.76028 -0.74668 -0.70303 -0.69630 -0.68072 -0.67990 -0.63553 -0.63326 -0.60580 -0.60128 -0.59590 -0.57539 -0.54711 -0.53372 -0.50355 -0.49610 -0.49112 -0.48077 -0.46661 -0.45591 -0.45214 -0.44941 -0.44418 -0.43692 -0.43479 -0.43343 -0.42300 -0.41915 -0.41434 -0.40502 -0.40274 -0.39711 -0.39039 -0.37736 -0.37220 -0.36985 -0.36127 -0.36059 -0.35964 -0.35634 -0.34999 -0.34782 -0.33787 -0.32748 -0.32211 -0.31436 -0.30419 -0.28932 -0.27784 -0.26156 -0.25646 -0.24726 -0.24070 -0.04263 -0.01757 -0.01036 -0.00356 0.00832 0.01171 0.01813 0.02128 0.02476 0.02902 0.03105 0.03639 0.03673 0.04106 0.04354 0.04778 0.05081 0.05236 0.05491 0.06064 0.06274 0.06527 0.06867 0.07019 0.07349 0.07546 0.07691 0.07897 0.08461 0.08585 0.08984 0.09287 0.10120 0.10542 0.10615 0.10902 0.11068 0.11684 0.11783 0.12110 0.12239 0.12828 0.12973 0.13205 0.13385 0.13839 0.14183 0.14365 0.14560 0.14911 0.15657 0.15724 0.15942 0.16247 0.16591 0.17184 0.17313 0.17690 0.17998 0.18113 0.18226 0.18436 0.19071 0.19180 0.19431 0.19668 0.19939 0.20068 0.20284 0.20500 0.20682 0.21216 0.21479 0.21514 0.21690 0.21819 0.21989 0.22154 0.22706 0.22864 0.23063 0.23325 0.24022 0.24195 0.24371 0.24671 0.24731 0.25015 0.25314 0.25534 0.25583 0.25643 0.26131 0.26322 0.26642 0.26835 0.27010 0.27270 0.27465 0.27521 0.28030 0.28321 0.28617 0.28896 0.29124 0.29328 0.29666 0.30087 0.30789 0.31184 0.31307 0.31777 0.31870 0.32313 0.32458 0.32657 0.32737 0.33350 0.33572 0.33903 0.34478 0.35011 0.35448 0.35919 0.36678 0.37272 0.37538 0.38779 0.39273 0.39546 0.39817 0.41037 0.41267 0.41486 0.41594 0.42184 0.43310 0.44710 0.45003 0.45134 0.46005 0.46493 0.47244 0.47619 0.48363 0.48940 0.49979 0.50490 0.50946 0.51851 0.52875 0.53447 0.53686 0.54041 0.54311 0.55145 0.55463 0.55603 0.55954 0.56409 0.57353 0.57836 0.58584 0.59073 0.59550 0.60018 0.60421 0.60849 0.61101 0.61732 0.61917 0.62520 0.63047 0.64158 0.64216 0.65109 0.65438 0.65962 0.66445 0.66452 0.66728 0.67396 0.67875 0.68262 0.68582 0.69006 0.69704 0.69823 0.70201 0.70383 0.70876 0.71161 0.71478 0.71895 0.72695 0.72880 0.72994 0.73448 0.73554 0.74145 0.74478 0.75175 0.75236 0.75503 0.76439 0.77140 0.78225 0.78574 0.79162 0.79781 0.80048 0.81312 0.81719 0.82893 0.84183 0.85066 0.85364 0.86046 0.86478 0.87309 0.88068 0.88443 0.88895 0.89418 0.89509 0.89865 0.90911 0.91329 0.92049 0.93053 0.93311 0.94054 0.94287 0.95416 0.95798 0.96835 0.97436 0.98162 0.98453 0.99278 1.00648 1.01275 1.02501 1.03614 1.04292 1.05091 1.06007 1.06773 1.07504 1.08982 1.09973 1.10597 1.11192 1.11303 1.12954 1.13861 1.16114 1.16719 1.17361 1.18683 1.19169 1.21699 1.23099 1.24746 1.24881 1.25478 1.26342 1.26890 1.27929 1.29355 1.30038 1.30396 1.31567 1.32470 1.33219 1.33905 1.35149 1.37811 1.40006 1.40808 1.41896 1.42986 1.44194 1.44508 1.45274 1.46176 1.46940 1.47511 1.47848 1.48822 1.49443 1.50310 1.51063 1.51202 1.51939 1.52648 1.53187 1.54331 1.54470 1.55470 1.55975 1.56489 1.57296 1.57642 1.57793 1.58461 1.59321 1.60507 1.60923 1.61361 1.62035 1.62798 1.63358 1.63607 1.64589 1.65135 1.66088 1.66431 1.67336 1.68693 1.69116 1.69614 1.69800 1.70072 1.70948 1.71352 1.72238 1.72850 1.73396 1.74664 1.75767 1.77045 1.77571 1.77788 1.78635 1.79338 1.79565 1.80008 1.80524 1.80989 1.81825 1.82864 1.84620 1.84900 1.87724 1.88432 1.89135 1.89702 1.90740 1.92042 1.92091 1.93227 1.93748 1.95250 1.95430 1.96538 1.97593 1.98418 1.99099 2.00403 2.00963 2.01424 2.02321 2.03226 2.04930 2.05531 2.07800 2.08049 2.09313 2.09878 2.10766 2.12595 2.13064 2.13859 2.14652 2.14926 2.15472 2.16652 2.17195 2.19175 2.20403 2.21435 2.22060 2.22995 2.24307 2.25352 2.27113 2.27818 2.28195 2.30067 2.31862 2.33965 2.34516 2.36556 2.37969 2.39344 2.41090 2.41851 2.43702 2.43850 2.44525 2.45496 2.45890 2.46550 2.47202 2.47908 2.48349 2.49326 2.50345 2.51728 2.52472 2.53074 2.53854 2.55441 2.55525 2.56189 2.56776 2.56989 2.57676 2.58618 2.59283 2.59736 2.60194 2.60371 2.61264 2.61620 2.62808 2.64237 2.64440 2.65920 2.66166 2.66824 2.67690 2.68384 2.70113 2.70876 2.71559 2.71677 2.72781 2.73756 2.74581 2.75974 2.76290 2.77214 2.78273 2.78472 2.79447 2.79700 2.80749 2.82407 2.83947 2.85033 2.85852 2.86373 2.87988 2.89737 2.89837 2.90134 2.91518 2.92963 2.94502 2.94894 2.95320 2.96784 2.97057 2.98102 2.98952 3.00780 3.01355 3.02464 3.03304 3.04079 3.05861 3.07297 3.12656 3.14488 3.15290 3.17213 3.19047 3.20304 3.21025 3.22896 3.26286 3.27337 3.28699 3.32023 3.34781 3.38560 3.40209 3.40855 3.44708 3.46567 3.51801 3.56209 3.57505 3.58938 3.62279 3.67486 3.68242 3.71266 3.74097 3.78013 3.79215 3.80453 3.81025 3.81090 3.81364 3.81579 3.83112 3.83437 3.85045 3.85866 3.87203 3.88173 3.90252 3.96324 3.98567 4.02432 4.02825 4.10947 4.16966 4.18523 4.21724 4.24215 4.27133 4.28751 4.32245 4.40005 4.45894 4.61399 4.82821 4.86688 4.95503 5.02975 5.13098 5.29114 5.47646 5.79310 9.84135 23.61679 23.62412 23.82242 23.88070 23.89581 23.90100 23.94474 23.95675 23.96563 23.97464 23.97853 23.98982 23.99423 24.00242 24.05385 24.07862 24.11384 24.19470 25.90351 26.32625 26.78185 35.51909 35.58349 35.60521 50.03069 215.84669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.461330 -0.437754 0.037938 0.145125 -0.199870 0.426412 0.686100 -0.574723 -0.606012 -0.619738 -0.482389 -0.481065 0.757568 -0.246218 -0.511657 -0.510890 0.186707 -0.061129 -0.148896 -0.540222 -0.412717 -0.280865 -0.600676 0.151475 0.150843 0.157661 0.149452 0.149003 0.149378 0.150255 0.148914 0.148465 0.154932 0.148788 0.159066 0.148898 0.206252 0.176702 0.274759 0.181837 0.183432 0.185145 0.186692 0.195913 0.150792 0.155259 0.149727 -0.00000 1.9865 0.7920 3.2637 3.9019 -140.1406 -145.3567 -144.3529 2.4267 -1.5570 -9.7546 3.1428 -2.0733 -1.0695 2.4267 -1.5570 -9.7546 49.4379 15.6509 10.0008 -36.8706 -0.3602 14.4653 0.8939 -4.4087 22.6336 -11.8160 -13518.0096 -2568.0718 -738.7426 277.0976 29.1902 -26.6019 -49.6795 22.0233 -16.8088 -2497.3857 -2359.4516 -558.1516 -5.6971 -1.4772 -21.0955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction TebufenpyradCONF148 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4119717 RMSD=4.357e-09 Dipole=0.7609225,-0.2025184,-1.3178176 Quadrupole=2.385687,-0.3743727,-2.0113143,-1.9988903,0.9661681,-7.1803615 PG=C01 [X(C18H24Cl1N3O1)] 0 -1.2503010777 -1.6154371847 -0.8195894814 0 -1.5533758185 2.4566670129 1.1985105787 0 -0.6116995168 1.6533058421 -0.7196689424 0 -3.9249824961 0.913536297 0.4463302782 0 -4.7121502577 -0.168328689 0.2945831769 0 5.385488259 -0.9541757353 0.1191258364 0 4.1324964651 -0.0815537113 -0.0597112022 0 5.2873984236 -1.8749834985 1.347205904 0 6.6230007708 -0.0457434761 0.2940442257 0 5.5748904768 -1.8376786088 -1.1343292839 0 3.0264818816 -0.1479563593 0.7987921214 0 4.0595883294 0.8277821712 -1.1253490505 0 1.8426618361 1.5550824962 -0.4630379883 0 1.9033948902 0.6546075809 0.6017705076 0 2.9376101992 1.6286839932 -1.3266130895 0 0.6246863719 2.4315667385 -0.6694922038 0 -2.6351670357 0.6616638968 0.0935745214 0 -3.9328923655 -1.1552595204 -0.1548543126 0 -1.5540147812 1.6719660589 0.2437497418 0 -2.6185509585 -0.6727456588 -0.301302069 0 -4.4381757903 -2.5369390339 -0.4399928991 0 -4.5022735697 2.1553491473 0.9499602633 0 -5.9342122891 -2.7229075922 -0.187577295 0 5.1775052934 -1.30554797 2.2747778444 0 4.4463109717 -2.5700344869 1.2693975269 0 6.2011608254 -2.4703919317 1.4308901047 0 6.5132644527 0.5978890249 1.17229275 0 7.5224802085 -0.6550493833 0.4295027685 0 6.783317699 0.5954648712 -0.5765216077 0 5.7042618702 -1.2369855829 -2.038290485 0 6.4629938346 -2.4680335051 -1.0218209075 0 4.7104906371 -2.4919884826 -1.28415793 0 3.0243655843 -0.8306010976 1.6385418832 0 4.8868848852 0.9128415914 -1.8206462357 0 1.0633942881 0.5720131482 1.284515106 0 2.9146480953 2.3163293317 -2.1667703477 0 0.5215638501 3.1482682106 0.1461881782 0 0.7206230545 2.9986165611 -1.5980783005 0 -0.7030029017 0.9860316398 -1.4735097916 0 -4.2007607017 -2.7835726817 -1.4813110737 0 -3.8653489584 -3.2456849706 0.1693510612 0 -4.0843131421 3.0053161767 0.4132626585 0 -5.5763265646 2.1054088086 0.7797109986 0 -4.2997662642 2.2653639399 2.0162092022 0 -6.1898062291 -2.5217192843 0.856026934 0 -6.2270417377 -3.7507767435 -0.4173360015 0 -6.5297878064 -2.0520973932 -0.8123906564 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,-1.6154,-.8196;-1.5534,2.4567,1.1985;-.6117,1.6533,-.7197;-3.925,.9135,.4463;-4.7122,-.1683,.2946;5.3855,-.9542,.1191;4.1325,-.0816,-.0597;5.2874,-1.875,1.3472;6.623,-.0457,.294;5.5749,-1.8377,-1.1343;3.0265,-.148,.7988;4.0596,.8278,-1.1253;1.8427,1.5551,-.463;1.9034,.6546,.6018;2.9376,1.6287,-1.3266;.6247,2.4316,-.6695;-2.6352,.6617,.0936;-3.9329,-1.1553,-.1549;-1.554,1.672,.2437;-2.6186,-.6727,-.3013;-4.4382,-2.5369,-.44;-4.5023,2.1553,.95;-5.9342,-2.7229,-.1876;5.1775,-1.3055,2.2748;4.4463,-2.57,1.2694;6.2012,-2.4704,1.4309;6.5133,.5979,1.1723;7.5225,-.655,.4295;6.7833,.5955,-.5765;5.7043,-1.237,-2.0383;6.463,-2.468,-1.0218;4.7105,-2.492,-1.2842;3.0244,-.8306,1.6385;4.8869,.9128,-1.8206;1.0634,.572,1.2845;2.9146,2.3163,-2.1668;.5216,3.1483,.1462;.7206,2.9986,-1.5981;-.703,.986,-1.4735;-4.2008,-2.7836,-1.4813;-3.8653,-3.2457,.1694;-4.0843,3.0053,.4133;-5.5763,2.1054,.7797;-4.2998,2.2654,2.0162;-6.1898,-2.5217,.856;-6.227,-3.7508,-.4173;-6.5298,-2.0521,-.8124; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Tebufenpyrad CONF148 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2019.7946355264 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496388136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.554845 0.000000 3.332038 2.282883 0.000000 3.892580 2.927720 3.589520 0.000000 3.914065 4.205418 4.600082 1.346511 0.000000 6.734401 7.806840 6.593087 9.501593 10.129691 0.000000 5.648427 6.352545 5.094377 8.134448 8.852165 1.537348 0.000000 6.892306 8.098240 7.177754 9.667232 10.198611 1.538080 2.555309 0.000000 8.105122 8.598445 7.500351 10.592609 11.335814 1.545083 2.515758 2.497819 0.000000 6.836058 8.642669 7.115674 10.015750 10.519112 1.545186 2.513818 2.498412 2.519884 0.000000 4.802451 5.283837 4.334355 7.040870 7.755067 2.583960 1.401680 2.897434 3.633203 3.617528 0.000000 5.853011 6.289591 4.760987 8.138237 8.941579 2.545997 1.402780 3.863417 3.057582 3.066089 2.392006 0.000000 4.443618 3.886730 2.469696 5.874032 6.819802 4.380287 2.843342 5.187345 5.097789 5.088319 2.427753 2.425363 0.000000 4.137531 3.943701 3.011528 5.836196 6.673607 3.866019 2.438931 4.290220 4.781199 4.765020 1.394364 2.768050 1.395837 0.000000 5.321654 5.218310 3.600915 7.123899 8.023488 3.841020 2.440841 4.994647 4.360314 4.359804 2.771587 1.393121 1.396457 2.395222 0.000000 4.462774 2.869498 1.461800 4.924324 6.014210 5.894947 4.358020 6.659905 6.560887 6.553400 3.818170 3.818178 1.514699 2.531558 2.534965 0.000000 2.817252 2.369218 2.395650 1.360698 2.245696 8.181840 6.810076 8.412682 9.287318 8.669458 5.762559 6.806844 4.599888 4.566931 5.831630 3.787013 0.000000 2.801773 4.532076 4.386043 2.154391 1.335391 9.324576 8.137100 9.369522 10.623531 9.582432 7.096266 8.291807 6.387328 6.157138 7.505143 5.822517 2.246557 0.000000 3.468422 1.235850 1.347769 2.497547 3.655556 7.420839 5.958467 7.784819 8.355635 8.064614 4.959954 5.839488 3.471401 3.621723 4.758425 2.481480 1.487331 3.716335 0.000000 1.740516 3.630050 3.100484 2.186780 2.234429 8.020013 6.781188 8.164986 9.281910 8.317661 5.775120 6.894069 4.989168 4.798479 6.100719 4.504543 1.391708 1.407750 2.632108 0.000000 3.340031 5.995237 5.681399 3.599266 2.494991 9.966049 8.923562 9.910553 11.361976 10.061439 7.934919 9.165318 7.496272 7.175427 8.517085 7.097274 3.710336 1.498551 5.147890 2.608733 0.000000 5.284455 2.974654 4.263364 1.459112 2.423437 10.398426 8.976771 10.594294 11.359875 11.038015 7.874657 8.909255 6.528023 6.588327 7.798207 5.383739 2.539799 3.536232 3.069955 3.621076 4.894246 0.000000 4.854375 6.923941 6.911115 4.202686 2.872593 11.461156 10.408253 11.357776 12.848454 11.581857 9.375358 10.647200 8.880138 8.570809 9.947009 8.355836 4.734772 2.542415 6.219895 3.899962 1.528536 5.209782 0.000000 7.140577 7.785716 7.157962 9.545828 10.149863 2.193982 2.835497 1.093948 2.756786 3.473196 2.854024 4.166737 5.176874 4.166649 5.157215 6.585052 8.346581 9.430008 7.635707 8.234994 10.067156 10.364896 11.469192 0.000000 6.142191 7.827451 6.883056 9.104464 9.518186 2.194579 2.838582 1.093882 3.472944 2.754621 2.846726 4.174868 5.176573 4.160585 5.161849 6.586359 7.872342 8.616329 7.419598 7.481917 9.047498 10.124646 10.483387 1.773235 0.000000 7.830702 9.190362 8.248930 10.721898 11.211202 2.164477 3.493968 1.093835 2.710957 2.715307 3.983948 4.690271 6.227995 5.378090 5.920896 7.716079 9.469893 10.341334 8.871932 9.166206 10.802783 11.670145 12.245427 1.765468 1.765080 0.000000 8.315008 8.278069 7.447049 10.468221 11.285717 2.188594 2.765417 2.765581 1.094361 3.483251 3.585170 3.369352 5.040343 4.645386 4.482452 6.436606 9.212030 10.675066 8.191265 9.336811 11.504810 11.127317 12.954405 2.573480 3.783843 3.094936 0.000000 8.913151 9.625244 8.533111 11.554443 12.245051 2.180033 3.472782 2.706660 1.094836 2.763564 4.539551 4.075288 6.159679 5.772261 5.414833 7.636396 10.248140 11.481169 9.371887 10.167345 12.138979 12.359770 13.628624 3.054029 3.719598 2.458481 1.772035 0.000000 8.335838 8.724407 7.471666 10.761742 11.553700 2.199827 2.784295 3.470103 1.093039 2.773379 4.069150 2.788169 5.034265 5.020510 4.052116 6.427181 9.442524 10.866462 8.446467 9.491008 11.651288 11.494693 13.149085 3.784494 4.346194 3.710537 1.769544 1.766984 0.000000 7.070672 8.763176 7.069930 10.174499 10.727813 2.199101 2.778533 3.470216 2.775414 1.093030 4.050374 2.793149 5.018866 4.999464 4.046345 6.413577 8.814522 9.819814 8.145691 8.520840 10.349564 11.162927 11.878013 4.345657 3.781568 3.715295 3.785379 3.120027 2.580505 0.000000 7.762908 9.666681 8.193169 11.022728 11.485008 2.180491 3.471622 2.710354 2.761266 1.094867 4.528466 4.080377 6.151843 5.759937 5.413347 7.629944 9.685848 10.514250 9.111185 9.285293 10.916903 12.062366 12.427858 3.724435 3.054029 2.466648 3.770483 2.552599 3.112221 1.767587 0.000000 6.042781 8.359956 6.769625 9.442647 9.832496 2.188537 2.764696 2.763620 3.483178 1.094421 3.559361 3.386705 5.027670 4.619262 4.486073 6.427519 8.111865 8.818744 7.675744 7.615149 9.187640 10.557654 10.703528 3.780445 2.568371 3.097426 4.339526 3.770711 3.785463 1.769556 1.772191 0.000000 4.993111 5.652917 4.995190 7.263389 7.880261 2.810480 2.161733 2.509368 3.920950 3.899769 1.082214 3.385412 3.391835 2.130097 3.853278 4.661247 6.053436 7.192017 5.400912 5.969122 7.932302 8.126521 9.336576 2.294860 2.276801 3.581070 3.798735 4.661076 4.590195 4.567941 4.645738 3.761037 0.000000 6.712627 7.278438 5.656401 9.098802 9.888610 2.738079 2.158429 4.238828 2.899120 2.917147 3.383467 1.084017 3.394535 3.851753 2.134519 4.668835 7.765861 9.210884 6.806114 7.820106 10.038125 9.867947 11.531770 4.666713 4.676847 4.872995 3.420817 3.803658 2.290203 2.310245 3.814781 3.451348 4.298203 0.000000 3.816462 3.225958 2.826993 5.069822 5.906351 4.729469 3.413720 4.882001 5.680834 5.657828 2.146624 3.853575 2.151192 1.085616 3.383375 2.732865 3.886609 5.478881 3.023891 4.197733 6.550327 5.796166 7.873376 4.629445 4.617014 5.972797 5.451087 6.629971 6.015109 5.987584 6.611864 5.411793 2.436816 4.937334 0.000000 5.883918 5.595360 3.868957 7.454976 8.390461 4.693248 3.416533 5.961969 5.038539 5.039703 3.857431 2.147375 2.152058 3.383603 1.085932 2.738439 6.216713 7.936532 5.118082 6.559789 8.977750 8.046779 10.373690 6.161645 6.166830 6.830595 5.201194 6.066452 4.522927 4.519347 6.065624 5.208068 4.939191 2.445260 4.287324 0.000000 5.173502 2.427153 2.066133 4.985568 6.197871 6.363061 4.849018 7.027708 6.888476 7.213564 4.191134 4.418040 2.157475 2.887102 3.211785 1.090701 4.018821 6.201061 2.548924 4.965956 7.567312 5.183713 8.732649 6.785659 7.025968 8.091824 6.592253 7.972347 6.800638 7.131813 8.258794 7.169762 4.931788 5.284089 2.868180 3.430561 0.000000 5.077409 3.644954 2.087234 5.487150 6.567095 6.350931 4.847154 7.299460 6.905528 6.867949 4.578525 4.010572 2.151994 3.425297 2.620199 1.092255 4.425422 6.402561 3.213458 5.129387 7.654851 5.872159 8.888880 7.306753 7.287870 8.313904 6.855154 7.982833 6.601135 6.555209 7.949287 6.794434 5.517776 4.664518 3.783549 2.366996 1.761955 0.000000 2.737661 3.166322 1.010874 3.751292 4.531221 6.585637 5.149817 7.212957 7.606519 6.892048 4.512022 4.777922 2.797370 3.348125 3.699817 2.121032 2.508830 4.093430 2.035610 2.791942 5.237461 4.655638 6.540291 7.340393 6.832612 8.249235 7.695807 8.600766 7.549975 6.805426 7.967816 6.437266 5.184428 5.601134 3.301253 3.916338 2.966185 2.468345 0.000000 3.241547 6.453697 5.757374 4.178573 3.202315 9.889604 8.874966 9.942394 11.304928 9.827434 8.023614 9.022303 7.508912 7.308969 8.393347 7.151340 4.098903 2.117226 5.461952 2.889879 1.096147 5.513161 2.163858 10.210026 9.076555 10.806432 11.544099 12.067154 11.527641 10.040499 10.678312 8.918200 8.108639 9.816513 6.827963 8.781110 7.754730 7.593903 5.142401 0.000000 3.236385 6.238686 5.947832 4.168860 3.194194 9.530558 8.604053 9.329467 10.966342 9.633285 7.582180 9.004111 7.485230 6.976939 8.501625 7.286650 4.097129 2.116495 5.434252 2.897591 1.096244 5.494196 2.163536 9.485260 8.411320 10.174831 11.112811 11.681683 11.344816 10.024271 10.425848 8.730737 7.447101 9.892170 6.333318 9.075342 7.754236 7.946461 5.532346 1.746635 0.000000 5.559039 2.706155 3.894934 2.098100 3.237327 10.268458 8.790246 10.607476 11.134170 10.915578 7.788143 8.569254 6.164423 6.435372 7.364081 4.865822 2.773974 4.201913 2.865129 4.023332 5.618706 1.088659 6.049437 10.384126 10.226879 11.696577 10.894057 12.170300 11.175529 10.946389 11.969240 10.509528 8.169999 9.478987 5.760116 7.491110 4.615828 5.208930 4.366999 6.092143 6.259589 0.000000 5.925956 4.059915 5.205772 2.063647 2.480329 11.399948 9.987426 11.583872 12.397053 11.981700 8.893050 9.905172 7.542458 7.621202 8.783563 6.376451 3.347477 3.769117 4.080946 4.199425 4.932997 1.088609 4.937243 11.380455 11.070358 12.651925 12.189543 13.391098 12.525179 12.098116 13.004120 11.454878 9.128508 10.847252 6.833156 8.990155 6.218776 6.789939 5.484459 5.559365 5.651034 1.780512 0.000000 5.692241 2.871914 4.632654 2.105331 3.009471 10.381162 8.995584 10.464405 11.296633 11.147632 7.808978 9.045156 6.661876 6.563108 7.997465 5.611671 3.006538 4.068019 3.321579 4.102418 5.395758 1.090871 5.693061 10.130989 10.021610 11.534273 10.973345 12.280552 11.504154 11.348392 12.143792 10.710255 7.960562 10.047156 5.671535 8.339526 5.246115 6.229369 5.172189 6.142818 5.828487 1.778591 1.784410 0.000000 5.294124 6.811616 7.143453 4.135004 2.834984 11.704173 10.646263 11.505901 13.061941 11.951465 9.517247 10.963353 9.103889 8.697908 10.261554 8.561516 4.832258 2.825377 6.281118 4.184732 2.179015 4.973083 1.093122 11.519883 10.644257 12.404401 13.084341 13.845331 13.419053 12.308390 12.791503 11.108454 9.400701 11.901843 7.897069 10.744073 8.814483 9.178822 6.916362 3.080263 2.529575 5.931042 4.668243 5.275835 0.000000 5.430417 7.936402 7.799204 5.272685 3.954195 11.956572 10.995959 11.798921 13.392420 11.977463 10.004348 11.281810 9.657865 9.303225 10.665656 9.232071 5.712462 3.474007 7.188905 4.744359 2.161934 6.302908 1.093185 11.970393 10.870128 12.629946 13.555560 14.119137 13.718040 12.300514 12.769019 11.043801 9.916784 12.134166 8.644840 11.110391 9.667371 9.757997 7.353085 2.484621 2.485339 7.136244 6.012592 6.769821 1.770147 0.000000 5.297519 7.009804 6.983006 4.142991 2.842144 12.001956 10.868941 12.014205 13.350861 12.110857 9.876434 10.978458 9.123141 8.969095 10.170752 8.444535 4.832530 2.824985 6.304157 4.178708 2.179127 4.991924 1.093201 12.130485 11.183776 12.933844 13.456694 14.176046 13.575861 12.322305 13.001125 11.258771 9.938862 11.838406 8.302974 10.493563 8.813866 8.871047 6.604448 2.531181 3.080211 5.749783 4.552882 5.622672 1.766281 1.770095 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3642,1.6524,.6336;-1.6828,-2.5717,-1.0405;-.7132,-1.6117,.7898;-4.0483,-.9793,-.3772;-4.8376,.109,-.301;5.2581,.9363,-.3587;4.012,.0775,-.0885;5.136,1.7536,-1.656;6.4965,.0203,-.4797;5.4642,1.9197,.8152;2.8918,.0704,-.931;3.9605,-.7421,1.0488;1.7361,-1.5275,.4851;1.7755,-.7168,-.6505;2.8454,-1.5272,1.3334;.5255,-2.3879,.7826;-2.754,-.6957,-.0677;-4.0553,1.1316,.0534;-1.6711,-1.7117,-.153;-2.7367,.6665,.2168;-4.5618,2.5304,.2334;-4.6285,-2.2598,-.7682;-6.0625,2.6908,-.0083;5.0133,1.1101,-2.5321;4.2933,2.4502,-1.6211;6.0457,2.3429,-1.8032;6.3751,-.6932,-1.3006;7.391,.6192,-.6793;6.6738,-.5473,.4375;5.611,1.3951,1.7628;6.3477,2.5414,.6369;4.5996,2.5815,.9256;2.873,.6822,-1.8234;4.7994,-.7677,1.7348;.9241,-.6926,-1.3236;2.8392,-2.1441,2.227;.4121,-3.169,.0299;.6391,-2.877,1.7526;-.795,-.8855,1.4881;-4.3084,2.8619,1.247;-4.0021,3.1888,-.4412;-4.1981,-3.0619,-.1711;-5.6998,-2.1993,-.5847;-4.443,-2.4558,-1.8252;-6.3343,2.4044,-1.0276;-6.356,3.7331,.1417;-6.6449,2.0714,.6789; 0.4651338 0.1012402 0.0890623 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= 658 RedAO= T EigKep= 1.67D-06 NBF= 658 NBsUse= 654 1.00D-06 EigRej= 9.57D-07 NBFU= 654 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= 664 664 664 664 664 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41197165400 -1400.41197165 1 1.395076567843e+03 -7.318879306231e+03 2.503647636319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414636941 LenY= 1414172499 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 4.7956 258.54 0.0814 0.000 84 90 -0.11250 89 90 0.68722 -1400.23573602 2 Singlet-A 4.9373 251.12 0.1015 0.000 84 90 -0.10085 88 90 0.68369 3 Singlet-A 5.0715 244.47 0.1203 0.000 84 90 -0.35765 86 90 0.43043 87 90 -0.33189 88 90 -0.10067 89 90 -0.10022 89 92 0.13986 4 Singlet-A 5.1347 241.47 0.0395 0.000 84 90 -0.15147 86 90 0.27971 87 90 0.28806 87 91 -0.23772 87 92 -0.18616 89 91 0.36319 89 92 -0.26646 5 Singlet-A 5.3685 230.95 0.0246 0.000 86 90 0.19829 87 90 0.54103 87 91 0.19921 87 92 0.15981 89 91 -0.22199 89 92 0.20719 6 Singlet-A 5.5562 223.15 0.1806 0.000 84 90 0.52393 86 90 0.35915 89 91 0.16066 89 92 0.16412 7 Singlet-A 5.6531 219.32 0.0734 0.000 84 90 -0.12498 85 90 -0.18071 86 90 -0.16744 87 91 0.26623 87 92 -0.10330 88 91 -0.10509 89 91 0.43396 89 92 0.34204 8 Singlet-A 5.7486 215.68 0.0091 0.000 88 92 0.16362 88 93 0.50836 88 95 0.21219 89 93 -0.35427 9 Singlet-A 5.7690 214.92 0.0190 0.000 85 90 -0.13427 88 91 0.67366 10 Singlet-A 5.8274 212.76 0.0040 0.000 85 90 -0.23645 88 92 0.10700 88 93 0.29630 89 93 0.53242 89 94 0.13540 PT38721.300S Fri Sep 6 02:16:07 2024 -101.56908 -19.10614 -14.40536 -14.35231 -14.34324 -10.29819 -10.23362 -10.23103 -10.21122 -10.21064 -10.20410 -10.18550 -10.18153 -10.17930 -10.17578 -10.17281 -10.17110 -10.16964 -10.16953 -10.15517 -10.15115 -10.15095 -10.14963 -9.48350 -7.24819 -7.23822 -7.23802 -1.07240 -1.05225 -0.94220 -0.88872 -0.86431 -0.85750 -0.81730 -0.79538 -0.77124 -0.76028 -0.74668 -0.70303 -0.69630 -0.68072 -0.67990 -0.63553 -0.63326 -0.60580 -0.60128 -0.59590 -0.57539 -0.54711 -0.53372 -0.50355 -0.49610 -0.49112 -0.48077 -0.46661 -0.45591 -0.45214 -0.44941 -0.44418 -0.43692 -0.43479 -0.43343 -0.42300 -0.41915 -0.41434 -0.40502 -0.40274 -0.39711 -0.39039 -0.37736 -0.37220 -0.36985 -0.36127 -0.36059 -0.35964 -0.35634 -0.34999 -0.34782 -0.33787 -0.32748 -0.32211 -0.31436 -0.30419 -0.28932 -0.27784 -0.26156 -0.25646 -0.24726 -0.24070 -0.04263 -0.01757 -0.01036 -0.00356 0.00832 0.01171 0.01813 0.02128 0.02476 0.02902 0.03105 0.03639 0.03673 0.04106 0.04354 0.04778 0.05081 0.05236 0.05491 0.06064 0.06274 0.06527 0.06867 0.07019 0.07349 0.07546 0.07691 0.07897 0.08461 0.08585 0.08984 0.09287 0.10120 0.10542 0.10615 0.10902 0.11068 0.11684 0.11783 0.12110 0.12239 0.12828 0.12973 0.13205 0.13385 0.13839 0.14183 0.14365 0.14560 0.14911 0.15657 0.15724 0.15942 0.16247 0.16591 0.17184 0.17313 0.17690 0.17998 0.18113 0.18226 0.18436 0.19071 0.19180 0.19431 0.19668 0.19939 0.20068 0.20284 0.20500 0.20682 0.21216 0.21479 0.21514 0.21690 0.21819 0.21989 0.22154 0.22706 0.22864 0.23063 0.23325 0.24022 0.24195 0.24371 0.24671 0.24731 0.25015 0.25314 0.25534 0.25583 0.25643 0.26131 0.26322 0.26642 0.26835 0.27010 0.27270 0.27465 0.27521 0.28030 0.28321 0.28617 0.28896 0.29124 0.29328 0.29666 0.30087 0.30789 0.31184 0.31307 0.31777 0.31870 0.32313 0.32458 0.32657 0.32737 0.33350 0.33572 0.33903 0.34478 0.35011 0.35448 0.35919 0.36678 0.37272 0.37538 0.38779 0.39273 0.39546 0.39817 0.41037 0.41267 0.41486 0.41594 0.42184 0.43310 0.44710 0.45003 0.45134 0.46005 0.46493 0.47244 0.47619 0.48363 0.48940 0.49979 0.50490 0.50946 0.51851 0.52875 0.53447 0.53686 0.54041 0.54311 0.55145 0.55463 0.55603 0.55954 0.56409 0.57353 0.57836 0.58584 0.59073 0.59550 0.60018 0.60421 0.60849 0.61101 0.61732 0.61917 0.62520 0.63047 0.64158 0.64216 0.65109 0.65438 0.65962 0.66445 0.66452 0.66728 0.67396 0.67875 0.68262 0.68582 0.69006 0.69704 0.69823 0.70201 0.70383 0.70876 0.71161 0.71478 0.71895 0.72695 0.72880 0.72994 0.73448 0.73554 0.74145 0.74478 0.75175 0.75236 0.75503 0.76439 0.77140 0.78225 0.78574 0.79162 0.79781 0.80048 0.81312 0.81719 0.82893 0.84183 0.85066 0.85364 0.86046 0.86478 0.87309 0.88068 0.88443 0.88895 0.89418 0.89509 0.89865 0.90911 0.91329 0.92049 0.93053 0.93311 0.94054 0.94287 0.95416 0.95798 0.96835 0.97436 0.98162 0.98453 0.99278 1.00648 1.01275 1.02501 1.03614 1.04292 1.05091 1.06007 1.06773 1.07504 1.08982 1.09973 1.10597 1.11192 1.11303 1.12954 1.13861 1.16114 1.16719 1.17361 1.18683 1.19169 1.21699 1.23099 1.24746 1.24881 1.25478 1.26342 1.26890 1.27929 1.29355 1.30038 1.30396 1.31567 1.32470 1.33219 1.33905 1.35149 1.37811 1.40006 1.40808 1.41896 1.42986 1.44194 1.44508 1.45274 1.46176 1.46940 1.47511 1.47848 1.48822 1.49443 1.50310 1.51063 1.51202 1.51939 1.52648 1.53187 1.54331 1.54470 1.55470 1.55975 1.56489 1.57296 1.57642 1.57793 1.58461 1.59321 1.60507 1.60923 1.61361 1.62035 1.62798 1.63358 1.63607 1.64589 1.65135 1.66088 1.66431 1.67336 1.68693 1.69116 1.69614 1.69800 1.70072 1.70948 1.71352 1.72238 1.72850 1.73396 1.74664 1.75767 1.77045 1.77571 1.77788 1.78635 1.79338 1.79565 1.80008 1.80524 1.80989 1.81825 1.82864 1.84620 1.84900 1.87724 1.88432 1.89135 1.89702 1.90740 1.92042 1.92091 1.93227 1.93748 1.95250 1.95430 1.96538 1.97593 1.98418 1.99099 2.00403 2.00963 2.01424 2.02321 2.03226 2.04930 2.05531 2.07800 2.08049 2.09313 2.09878 2.10766 2.12595 2.13064 2.13859 2.14652 2.14926 2.15472 2.16652 2.17195 2.19175 2.20403 2.21435 2.22060 2.22995 2.24307 2.25352 2.27113 2.27818 2.28195 2.30067 2.31862 2.33965 2.34516 2.36556 2.37969 2.39344 2.41090 2.41851 2.43702 2.43850 2.44525 2.45496 2.45890 2.46550 2.47202 2.47908 2.48349 2.49326 2.50345 2.51728 2.52472 2.53074 2.53854 2.55441 2.55525 2.56189 2.56776 2.56989 2.57676 2.58618 2.59283 2.59736 2.60194 2.60371 2.61264 2.61620 2.62808 2.64237 2.64440 2.65920 2.66166 2.66824 2.67690 2.68384 2.70113 2.70876 2.71559 2.71677 2.72781 2.73756 2.74581 2.75974 2.76290 2.77214 2.78273 2.78472 2.79447 2.79700 2.80749 2.82407 2.83947 2.85033 2.85852 2.86373 2.87988 2.89737 2.89837 2.90134 2.91518 2.92963 2.94502 2.94894 2.95320 2.96784 2.97057 2.98102 2.98952 3.00780 3.01355 3.02464 3.03304 3.04079 3.05861 3.07297 3.12656 3.14488 3.15290 3.17213 3.19047 3.20304 3.21025 3.22896 3.26286 3.27337 3.28699 3.32023 3.34781 3.38560 3.40209 3.40855 3.44708 3.46567 3.51801 3.56209 3.57505 3.58938 3.62279 3.67486 3.68242 3.71266 3.74097 3.78013 3.79215 3.80453 3.81025 3.81090 3.81364 3.81579 3.83112 3.83437 3.85045 3.85866 3.87203 3.88173 3.90252 3.96324 3.98567 4.02432 4.02825 4.10947 4.16966 4.18523 4.21724 4.24215 4.27133 4.28751 4.32245 4.40005 4.45894 4.61399 4.82821 4.86688 4.95503 5.02975 5.13098 5.29114 5.47646 5.79310 9.84135 23.61679 23.62412 23.82242 23.88070 23.89581 23.90100 23.94474 23.95675 23.96563 23.97464 23.97853 23.98982 23.99423 24.00242 24.05385 24.07862 24.11384 24.19470 25.90351 26.32625 26.78185 35.51909 35.58349 35.60521 50.03069 215.84669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.461330 -0.437754 0.037938 0.145125 -0.199870 0.426412 0.686100 -0.574723 -0.606012 -0.619738 -0.482389 -0.481065 0.757568 -0.246218 -0.511657 -0.510890 0.186707 -0.061129 -0.148896 -0.540222 -0.412717 -0.280865 -0.600676 0.151475 0.150843 0.157661 0.149452 0.149003 0.149378 0.150255 0.148914 0.148465 0.154932 0.148788 0.159066 0.148898 0.206252 0.176702 0.274759 0.181837 0.183432 0.185145 0.186692 0.195913 0.150792 0.155259 0.149727 -0.00000 1.9865 0.7920 3.2637 3.9019 -140.1406 -145.3567 -144.3529 2.4267 -1.5570 -9.7546 3.1428 -2.0733 -1.0695 2.4267 -1.5570 -9.7546 49.4379 15.6509 10.0008 -36.8706 -0.3602 14.4653 0.8939 -4.4087 22.6336 -11.8160 -13518.0096 -2568.0718 -738.7426 277.0976 29.1902 -26.6019 -49.6795 22.0233 -16.8088 -2497.3857 -2359.4516 -558.1516 -5.6971 -1.4772 -21.0955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Tebufenpyrad CONF148 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4119717 RMSD=4.309e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 -1.2503010777 -1.6154371847 -0.8195894814 0 -1.5533758185 2.4566670129 1.1985105787 0 -0.6116995168 1.6533058421 -0.7196689424 0 -3.9249824961 0.913536297 0.4463302782 0 -4.7121502577 -0.168328689 0.2945831769 0 5.385488259 -0.9541757353 0.1191258364 0 4.1324964651 -0.0815537113 -0.0597112022 0 5.2873984236 -1.8749834985 1.347205904 0 6.6230007708 -0.0457434761 0.2940442257 0 5.5748904768 -1.8376786088 -1.1343292839 0 3.0264818816 -0.1479563593 0.7987921214 0 4.0595883294 0.8277821712 -1.1253490505 0 1.8426618361 1.5550824962 -0.4630379883 0 1.9033948902 0.6546075809 0.6017705076 0 2.9376101992 1.6286839932 -1.3266130895 0 0.6246863719 2.4315667385 -0.6694922038 0 -2.6351670357 0.6616638968 0.0935745214 0 -3.9328923655 -1.1552595204 -0.1548543126 0 -1.5540147812 1.6719660589 0.2437497418 0 -2.6185509585 -0.6727456588 -0.301302069 0 -4.4381757903 -2.5369390339 -0.4399928991 0 -4.5022735697 2.1553491473 0.9499602633 0 -5.9342122891 -2.7229075922 -0.187577295 0 5.1775052934 -1.30554797 2.2747778444 0 4.4463109717 -2.5700344869 1.2693975269 0 6.2011608254 -2.4703919317 1.4308901047 0 6.5132644527 0.5978890249 1.17229275 0 7.5224802085 -0.6550493833 0.4295027685 0 6.783317699 0.5954648712 -0.5765216077 0 5.7042618702 -1.2369855829 -2.038290485 0 6.4629938346 -2.4680335051 -1.0218209075 0 4.7104906371 -2.4919884826 -1.28415793 0 3.0243655843 -0.8306010976 1.6385418832 0 4.8868848852 0.9128415914 -1.8206462357 0 1.0633942881 0.5720131482 1.284515106 0 2.9146480953 2.3163293317 -2.1667703477 0 0.5215638501 3.1482682106 0.1461881782 0 0.7206230545 2.9986165611 -1.5980783005 0 -0.7030029017 0.9860316398 -1.4735097916 0 -4.2007607017 -2.7835726817 -1.4813110737 0 -3.8653489584 -3.2456849706 0.1693510612 0 -4.0843131421 3.0053161767 0.4132626585 0 -5.5763265646 2.1054088086 0.7797109986 0 -4.2997662642 2.2653639399 2.0162092022 0 -6.1898062291 -2.5217192843 0.856026934 0 -6.2270417377 -3.7507767435 -0.4173360015 0 -6.5297878064 -2.0520973932 -0.8123906564 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,-1.6154,-.8196;-1.5534,2.4567,1.1985;-.6117,1.6533,-.7197;-3.925,.9135,.4463;-4.7122,-.1683,.2946;5.3855,-.9542,.1191;4.1325,-.0816,-.0597;5.2874,-1.875,1.3472;6.623,-.0457,.294;5.5749,-1.8377,-1.1343;3.0265,-.148,.7988;4.0596,.8278,-1.1253;1.8427,1.5551,-.463;1.9034,.6546,.6018;2.9376,1.6287,-1.3266;.6247,2.4316,-.6695;-2.6352,.6617,.0936;-3.9329,-1.1553,-.1549;-1.554,1.672,.2437;-2.6186,-.6727,-.3013;-4.4382,-2.5369,-.44;-4.5023,2.1553,.95;-5.9342,-2.7229,-.1876;5.1775,-1.3055,2.2748;4.4463,-2.57,1.2694;6.2012,-2.4704,1.4309;6.5133,.5979,1.1723;7.5225,-.655,.4295;6.7833,.5955,-.5765;5.7043,-1.237,-2.0383;6.463,-2.468,-1.0218;4.7105,-2.492,-1.2842;3.0244,-.8306,1.6385;4.8869,.9128,-1.8206;1.0634,.572,1.2845;2.9146,2.3163,-2.1668;.5216,3.1483,.1462;.7206,2.9986,-1.5981;-.703,.986,-1.4735;-4.2008,-2.7836,-1.4813;-3.8653,-3.2457,.1694;-4.0843,3.0053,.4133;-5.5763,2.1054,.7797;-4.2998,2.2654,2.0162;-6.1898,-2.5217,.856;-6.227,-3.7508,-.4173;-6.5298,-2.0521,-.8124; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tebufenpyrad CONF148 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2019.7946355264 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496388136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.554845 0.000000 3.332038 2.282883 0.000000 3.892580 2.927720 3.589520 0.000000 3.914065 4.205418 4.600082 1.346511 0.000000 6.734401 7.806840 6.593087 9.501593 10.129691 0.000000 5.648427 6.352545 5.094377 8.134448 8.852165 1.537348 0.000000 6.892306 8.098240 7.177754 9.667232 10.198611 1.538080 2.555309 0.000000 8.105122 8.598445 7.500351 10.592609 11.335814 1.545083 2.515758 2.497819 0.000000 6.836058 8.642669 7.115674 10.015750 10.519112 1.545186 2.513818 2.498412 2.519884 0.000000 4.802451 5.283837 4.334355 7.040870 7.755067 2.583960 1.401680 2.897434 3.633203 3.617528 0.000000 5.853011 6.289591 4.760987 8.138237 8.941579 2.545997 1.402780 3.863417 3.057582 3.066089 2.392006 0.000000 4.443618 3.886730 2.469696 5.874032 6.819802 4.380287 2.843342 5.187345 5.097789 5.088319 2.427753 2.425363 0.000000 4.137531 3.943701 3.011528 5.836196 6.673607 3.866019 2.438931 4.290220 4.781199 4.765020 1.394364 2.768050 1.395837 0.000000 5.321654 5.218310 3.600915 7.123899 8.023488 3.841020 2.440841 4.994647 4.360314 4.359804 2.771587 1.393121 1.396457 2.395222 0.000000 4.462774 2.869498 1.461800 4.924324 6.014210 5.894947 4.358020 6.659905 6.560887 6.553400 3.818170 3.818178 1.514699 2.531558 2.534965 0.000000 2.817252 2.369218 2.395650 1.360698 2.245696 8.181840 6.810076 8.412682 9.287318 8.669458 5.762559 6.806844 4.599888 4.566931 5.831630 3.787013 0.000000 2.801773 4.532076 4.386043 2.154391 1.335391 9.324576 8.137100 9.369522 10.623531 9.582432 7.096266 8.291807 6.387328 6.157138 7.505143 5.822517 2.246557 0.000000 3.468422 1.235850 1.347769 2.497547 3.655556 7.420839 5.958467 7.784819 8.355635 8.064614 4.959954 5.839488 3.471401 3.621723 4.758425 2.481480 1.487331 3.716335 0.000000 1.740516 3.630050 3.100484 2.186780 2.234429 8.020013 6.781188 8.164986 9.281910 8.317661 5.775120 6.894069 4.989168 4.798479 6.100719 4.504543 1.391708 1.407750 2.632108 0.000000 3.340031 5.995237 5.681399 3.599266 2.494991 9.966049 8.923562 9.910553 11.361976 10.061439 7.934919 9.165318 7.496272 7.175427 8.517085 7.097274 3.710336 1.498551 5.147890 2.608733 0.000000 5.284455 2.974654 4.263364 1.459112 2.423437 10.398426 8.976771 10.594294 11.359875 11.038015 7.874657 8.909255 6.528023 6.588327 7.798207 5.383739 2.539799 3.536232 3.069955 3.621076 4.894246 0.000000 4.854375 6.923941 6.911115 4.202686 2.872593 11.461156 10.408253 11.357776 12.848454 11.581857 9.375358 10.647200 8.880138 8.570809 9.947009 8.355836 4.734772 2.542415 6.219895 3.899962 1.528536 5.209782 0.000000 7.140577 7.785716 7.157962 9.545828 10.149863 2.193982 2.835497 1.093948 2.756786 3.473196 2.854024 4.166737 5.176874 4.166649 5.157215 6.585052 8.346581 9.430008 7.635707 8.234994 10.067156 10.364896 11.469192 0.000000 6.142191 7.827451 6.883056 9.104464 9.518186 2.194579 2.838582 1.093882 3.472944 2.754621 2.846726 4.174868 5.176573 4.160585 5.161849 6.586359 7.872342 8.616329 7.419598 7.481917 9.047498 10.124646 10.483387 1.773235 0.000000 7.830702 9.190362 8.248930 10.721898 11.211202 2.164477 3.493968 1.093835 2.710957 2.715307 3.983948 4.690271 6.227995 5.378090 5.920896 7.716079 9.469893 10.341334 8.871932 9.166206 10.802783 11.670145 12.245427 1.765468 1.765080 0.000000 8.315008 8.278069 7.447049 10.468221 11.285717 2.188594 2.765417 2.765581 1.094361 3.483251 3.585170 3.369352 5.040343 4.645386 4.482452 6.436606 9.212030 10.675066 8.191265 9.336811 11.504810 11.127317 12.954405 2.573480 3.783843 3.094936 0.000000 8.913151 9.625244 8.533111 11.554443 12.245051 2.180033 3.472782 2.706660 1.094836 2.763564 4.539551 4.075288 6.159679 5.772261 5.414833 7.636396 10.248140 11.481169 9.371887 10.167345 12.138979 12.359770 13.628624 3.054029 3.719598 2.458481 1.772035 0.000000 8.335838 8.724407 7.471666 10.761742 11.553700 2.199827 2.784295 3.470103 1.093039 2.773379 4.069150 2.788169 5.034265 5.020510 4.052116 6.427181 9.442524 10.866462 8.446467 9.491008 11.651288 11.494693 13.149085 3.784494 4.346194 3.710537 1.769544 1.766984 0.000000 7.070672 8.763176 7.069930 10.174499 10.727813 2.199101 2.778533 3.470216 2.775414 1.093030 4.050374 2.793149 5.018866 4.999464 4.046345 6.413577 8.814522 9.819814 8.145691 8.520840 10.349564 11.162927 11.878013 4.345657 3.781568 3.715295 3.785379 3.120027 2.580505 0.000000 7.762908 9.666681 8.193169 11.022728 11.485008 2.180491 3.471622 2.710354 2.761266 1.094867 4.528466 4.080377 6.151843 5.759937 5.413347 7.629944 9.685848 10.514250 9.111185 9.285293 10.916903 12.062366 12.427858 3.724435 3.054029 2.466648 3.770483 2.552599 3.112221 1.767587 0.000000 6.042781 8.359956 6.769625 9.442647 9.832496 2.188537 2.764696 2.763620 3.483178 1.094421 3.559361 3.386705 5.027670 4.619262 4.486073 6.427519 8.111865 8.818744 7.675744 7.615149 9.187640 10.557654 10.703528 3.780445 2.568371 3.097426 4.339526 3.770711 3.785463 1.769556 1.772191 0.000000 4.993111 5.652917 4.995190 7.263389 7.880261 2.810480 2.161733 2.509368 3.920950 3.899769 1.082214 3.385412 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7.788143 8.569254 6.164423 6.435372 7.364081 4.865822 2.773974 4.201913 2.865129 4.023332 5.618706 1.088659 6.049437 10.384126 10.226879 11.696577 10.894057 12.170300 11.175529 10.946389 11.969240 10.509528 8.169999 9.478987 5.760116 7.491110 4.615828 5.208930 4.366999 6.092143 6.259589 0.000000 5.925956 4.059915 5.205772 2.063647 2.480329 11.399948 9.987426 11.583872 12.397053 11.981700 8.893050 9.905172 7.542458 7.621202 8.783563 6.376451 3.347477 3.769117 4.080946 4.199425 4.932997 1.088609 4.937243 11.380455 11.070358 12.651925 12.189543 13.391098 12.525179 12.098116 13.004120 11.454878 9.128508 10.847252 6.833156 8.990155 6.218776 6.789939 5.484459 5.559365 5.651034 1.780512 0.000000 5.692241 2.871914 4.632654 2.105331 3.009471 10.381162 8.995584 10.464405 11.296633 11.147632 7.808978 9.045156 6.661876 6.563108 7.997465 5.611671 3.006538 4.068019 3.321579 4.102418 5.395758 1.090871 5.693061 10.130989 10.021610 11.534273 10.973345 12.280552 11.504154 11.348392 12.143792 10.710255 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2.842144 12.001956 10.868941 12.014205 13.350861 12.110857 9.876434 10.978458 9.123141 8.969095 10.170752 8.444535 4.832530 2.824985 6.304157 4.178708 2.179127 4.991924 1.093201 12.130485 11.183776 12.933844 13.456694 14.176046 13.575861 12.322305 13.001125 11.258771 9.938862 11.838406 8.302974 10.493563 8.813866 8.871047 6.604448 2.531181 3.080211 5.749783 4.552882 5.622672 1.766281 1.770095 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3642,1.6524,.6336;-1.6828,-2.5717,-1.0405;-.7132,-1.6117,.7898;-4.0483,-.9793,-.3772;-4.8376,.109,-.301;5.2581,.9363,-.3587;4.012,.0775,-.0885;5.136,1.7536,-1.656;6.4965,.0203,-.4797;5.4642,1.9197,.8152;2.8918,.0704,-.931;3.9605,-.7421,1.0488;1.7361,-1.5275,.4851;1.7755,-.7168,-.6505;2.8454,-1.5272,1.3334;.5255,-2.3879,.7826;-2.754,-.6957,-.0677;-4.0553,1.1316,.0534;-1.6711,-1.7117,-.153;-2.7367,.6665,.2168;-4.5618,2.5304,.2334;-4.6285,-2.2598,-.7682;-6.0625,2.6908,-.0083;5.0133,1.1101,-2.5321;4.2933,2.4502,-1.6211;6.0457,2.3429,-1.8032;6.3751,-.6932,-1.3006;7.391,.6192,-.6793;6.6738,-.5473,.4375;5.611,1.3951,1.7628;6.3477,2.5414,.6369;4.5996,2.5815,.9256;2.873,.6822,-1.8234;4.7994,-.7677,1.7348;.9241,-.6926,-1.3236;2.8392,-2.1441,2.227;.4121,-3.169,.0299;.6391,-2.877,1.7526;-.795,-.8855,1.4881;-4.3084,2.8619,1.247;-4.0021,3.1888,-.4412;-4.1981,-3.0619,-.1711;-5.6998,-2.1993,-.5847;-4.443,-2.4558,-1.8252;-6.3343,2.4044,-1.0276;-6.356,3.7331,.1417;-6.6449,2.0714,.6789; 0.4651338 0.1012402 0.0890623 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= 1121 RedAO= T EigKep= 1.02D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 9.20D-07 NBFU= 1116 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= 1220 1220 1220 1220 1220 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41848013297 -1400.47956319269 -0.061083059723 -1400.47953904294 0.000024149752 -1400.47984018875 -0.000301145818 -1400.47987247851 -0.000032289750 -1400.47987665117 -0.000004172660 -1400.47987723034 -0.000000579176 -1400.47987725042 -0.000000020079 -1400.47987725377 -0.000000003351 -1400.47987725411 -0.000000000342 -1400.47987725426 -0.000000000143 -1400.47987725 11 1.394798565822e+03 -7.318988115679e+03 2.503966542188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412385653 LenY= 1410799313 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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0.86242 0.86537 0.86919 0.87180 0.87511 0.87721 0.88618 0.89070 0.89527 0.90221 0.90654 0.90879 0.91009 0.92393 0.92672 0.93128 0.93310 0.93997 0.94649 0.95047 0.95672 0.95829 0.96464 0.97337 0.97590 0.98699 0.99322 1.00195 1.00666 1.01231 1.01915 1.02547 1.02751 1.03186 1.03491 1.04367 1.04431 1.04891 1.05394 1.05705 1.06383 1.06853 1.07641 1.07878 1.08366 1.08939 1.09281 1.09771 1.10326 1.10728 1.11663 1.12263 1.12478 1.12913 1.13339 1.13665 1.13910 1.14040 1.14420 1.15530 1.15780 1.15972 1.16734 1.17251 1.17786 1.18291 1.19007 1.19207 1.19374 1.19756 1.19969 1.20309 1.20760 1.21193 1.21528 1.21849 1.21998 1.22644 1.22741 1.22875 1.23613 1.24191 1.24605 1.25165 1.25401 1.25802 1.26147 1.26271 1.26882 1.27208 1.27694 1.28376 1.28838 1.29032 1.29376 1.29642 1.30333 1.30469 1.31085 1.31503 1.32559 1.32837 1.33174 1.33355 1.33591 1.34728 1.34926 1.35399 1.36004 1.36070 1.37248 1.37458 1.38328 1.38651 1.38972 1.39269 1.39760 1.40117 1.40307 1.41529 1.41901 1.42477 1.42721 1.42981 1.43631 1.43717 1.44329 1.44786 1.45231 1.45738 1.46392 1.46715 1.47235 1.47457 1.47996 1.48464 1.49032 1.49221 1.49846 1.50270 1.50601 1.51300 1.51770 1.52111 1.52323 1.52850 1.53217 1.53600 1.54190 1.54376 1.55012 1.55080 1.55976 1.57035 1.57368 1.57693 1.58021 1.58683 1.58949 1.59756 1.60524 1.60771 1.61501 1.62381 1.62871 1.63588 1.64163 1.65125 1.65511 1.66031 1.66398 1.67180 1.67245 1.68288 1.69143 1.69972 1.70732 1.71014 1.71810 1.73136 1.74761 1.75822 1.76120 1.77031 1.77686 1.78890 1.79062 1.80145 1.81313 1.81911 1.82653 1.83446 1.83785 1.84178 1.84542 1.86092 1.87473 1.87826 1.89024 1.89515 1.90317 1.91469 1.92533 1.93368 1.93688 1.94144 1.95609 1.95798 1.96588 1.97606 1.98855 2.00136 2.00415 2.01528 2.02405 2.02818 2.03345 2.04741 2.05054 2.05465 2.06732 2.07466 2.07843 2.09416 2.09936 2.10041 2.10700 2.11424 2.11827 2.12958 2.13534 2.14450 2.14684 2.15523 2.16405 2.17414 2.18215 2.18654 2.18965 2.19987 2.20504 2.20909 2.21194 2.21328 2.22128 2.23082 2.23989 2.24972 2.26296 2.26654 2.27392 2.29006 2.29426 2.30881 2.31882 2.33201 2.33532 2.34983 2.35519 2.36678 2.37927 2.38307 2.39314 2.39657 2.41028 2.42833 2.43954 2.44998 2.46196 2.48589 2.49299 2.49944 2.50291 2.50952 2.53015 2.53449 2.54802 2.55906 2.56372 2.58822 2.60060 2.61470 2.61936 2.64512 2.66347 2.66845 2.68974 2.70239 2.71855 2.73171 2.74036 2.74470 2.75567 2.75865 2.76581 2.77117 2.78396 2.79968 2.80693 2.81120 2.81587 2.82049 2.82297 2.83022 2.83859 2.84695 2.85587 2.85956 2.87497 2.88100 2.88289 2.89107 2.89500 2.89644 2.90352 2.91474 2.91931 2.92259 2.92807 2.93753 2.93940 2.94683 2.94979 2.95533 2.95785 2.95928 2.96833 2.97230 2.97569 2.98548 2.99168 2.99246 3.00025 3.01057 3.01546 3.02285 3.02717 3.04149 3.05129 3.06289 3.06625 3.07169 3.08194 3.09745 3.10003 3.10405 3.10871 3.11157 3.11870 3.12911 3.13604 3.14896 3.15349 3.15808 3.16286 3.16818 3.18440 3.18675 3.19502 3.20729 3.21581 3.22515 3.23164 3.23344 3.24606 3.24874 3.25823 3.26194 3.26693 3.27214 3.27891 3.28129 3.28190 3.28651 3.28874 3.29631 3.30708 3.31420 3.31812 3.32571 3.32678 3.33516 3.34655 3.35299 3.36573 3.36983 3.37966 3.38316 3.39404 3.40295 3.41014 3.42296 3.42701 3.43268 3.44060 3.44177 3.44818 3.45477 3.46058 3.47061 3.49033 3.49413 3.50228 3.50809 3.51760 3.52306 3.53373 3.53844 3.54729 3.55270 3.56790 3.57251 3.58114 3.58440 3.59848 3.60096 3.61748 3.62430 3.63128 3.64092 3.64906 3.65374 3.68155 3.68415 3.69344 3.69992 3.70456 3.72662 3.73490 3.74628 3.75521 3.76696 3.77060 3.77726 3.80276 3.80542 3.81298 3.81860 3.83104 3.84038 3.85246 3.86187 3.86385 3.87969 3.89967 3.90539 3.92085 3.92594 3.93830 3.94484 3.94852 3.94885 3.96314 3.96644 3.97556 3.99598 4.00357 4.01520 4.02666 4.03653 4.04206 4.04729 4.06751 4.07426 4.08747 4.09396 4.11190 4.12728 4.13726 4.14466 4.15955 4.16630 4.18057 4.18693 4.20302 4.21049 4.21937 4.23084 4.23586 4.24763 4.25744 4.26271 4.27278 4.28371 4.29320 4.29816 4.30268 4.31830 4.32395 4.33113 4.33990 4.34918 4.35485 4.35940 4.36533 4.36986 4.37010 4.37447 4.37519 4.37744 4.38443 4.40238 4.41362 4.42082 4.42637 4.43103 4.43654 4.44113 4.44503 4.44695 4.44861 4.45375 4.46129 4.48721 4.49500 4.50029 4.50994 4.51387 4.52606 4.52757 4.53986 4.54232 4.54939 4.56163 4.57847 4.58194 4.59149 4.59614 4.60631 4.61588 4.61901 4.62456 4.63422 4.64258 4.65149 4.66222 4.66329 4.67052 4.68999 4.69687 4.70882 4.71045 4.71961 4.72440 4.75049 4.75612 4.76375 4.77343 4.77853 4.80495 4.82077 4.84166 4.84361 4.87131 4.88355 4.89122 4.90092 4.90991 4.93256 4.94022 4.95621 4.97078 4.99465 5.00320 5.02853 5.04692 5.07127 5.10039 5.14942 5.16207 5.19836 5.20921 5.24540 5.25021 5.26571 5.27907 5.30671 5.31711 5.34404 5.38959 5.40040 5.41552 5.45095 5.46670 5.48134 5.49916 5.50987 5.53048 5.56978 5.62689 5.63805 5.68240 5.71383 5.75718 5.76005 5.78072 5.80269 5.80576 5.80897 5.81605 5.82052 5.82389 5.83612 5.83917 5.85751 5.85990 5.86763 5.89544 5.90156 5.94053 5.96919 5.97430 6.00081 6.05808 6.07975 6.16462 6.21201 6.28314 6.34832 6.42285 6.60153 6.69446 6.85537 6.96040 7.11350 7.13409 7.15685 7.18961 7.19543 7.20069 7.20814 7.23392 7.23593 7.24489 7.26602 7.27201 7.27666 7.30634 7.31071 7.31414 7.31695 7.33354 7.33543 7.34324 7.35924 7.37062 7.41050 7.41806 7.43017 7.45436 7.46235 7.47104 7.47964 7.48122 7.49264 7.51876 7.54933 7.56177 7.57664 7.59840 7.61098 7.62831 7.63303 7.64354 7.65547 7.67545 7.68555 7.69750 7.70744 7.72706 7.75786 7.78713 7.80368 7.82668 7.82716 7.85562 7.89087 7.90795 7.92632 7.94723 7.96920 7.97409 7.97632 7.98355 8.00332 8.01397 8.01510 8.01647 8.07387 8.11825 8.14002 8.14724 8.15039 8.18285 8.19833 8.25734 8.28317 8.30933 8.32688 8.33524 8.36558 8.37648 8.40267 8.42492 8.45308 8.49044 8.51596 8.67392 8.68738 8.69805 8.75190 8.75776 8.94241 9.39628 10.15315 10.21195 10.38580 10.48183 10.53155 10.59011 10.66169 10.80631 10.82546 10.84724 10.96045 11.06917 11.19025 11.35942 11.48746 12.22921 14.45349 14.49041 14.67441 14.85069 15.10619 24.07141 24.29474 24.33445 24.39310 24.39405 24.44287 24.47120 24.48751 24.52531 24.61321 24.95946 24.99378 25.13898 25.26588 25.35224 25.40909 25.42891 25.78528 26.20106 27.12082 28.54111 36.12100 36.15137 36.25518 50.44690 216.19144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.342223 -0.869431 -0.578611 -0.395143 -0.828354 -0.129930 0.777487 -0.525425 -0.443506 -0.458506 -0.287811 -0.486164 0.360035 -0.182665 -0.559064 0.071613 0.124048 0.264999 0.995797 0.112316 0.152303 -0.088240 -0.573492 0.163342 0.164334 0.151103 0.152659 0.153937 0.160687 0.160877 0.154149 0.152577 0.152454 0.146718 0.156834 0.149501 0.192282 0.129483 0.234624 0.171843 0.172935 0.173844 0.160703 0.157624 0.165324 0.146908 0.165226 -0.00000 1.9052 0.7924 3.2133 3.8188 -139.6815 -145.1907 -144.0592 2.2694 -1.6569 -9.6506 3.2956 -2.2136 -1.0821 2.2694 -1.6569 -9.6506 46.1656 15.4257 9.9281 -36.5002 -0.4804 14.0557 -0.3492 -4.3603 22.3060 -11.0191 -13504.9608 -2566.0144 -738.4160 272.4695 25.9576 -27.0894 -49.0994 21.1477 -15.9732 -2499.4849 -2356.5567 -557.6040 -5.2819 -2.4246 -20.9197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 ALCAMI 2024-09-06T00:00:00.000 0 Single Point Tebufenpyrad CONF148 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4798773 RMSD=6.286e-09 Dipole=0.7292885,-0.2044323,-1.2975476 Quadrupole=2.5010683,-0.489628,-2.0114403,-1.8862868,1.0475803,-7.1132869 PG=C01 [X(C18H24Cl1N3O1)] 0 -1.2503010777 -1.6154371847 -0.8195894814 0 -1.5533758185 2.4566670129 1.1985105787 0 -0.6116995168 1.6533058421 -0.7196689424 0 -3.9249824961 0.913536297 0.4463302782 0 -4.7121502577 -0.168328689 0.2945831769 0 5.385488259 -0.9541757353 0.1191258364 0 4.1324964651 -0.0815537113 -0.0597112022 0 5.2873984236 -1.8749834985 1.347205904 0 6.6230007708 -0.0457434761 0.2940442257 0 5.5748904768 -1.8376786088 -1.1343292839 0 3.0264818816 -0.1479563593 0.7987921214 0 4.0595883294 0.8277821712 -1.1253490505 0 1.8426618361 1.5550824962 -0.4630379883 0 1.9033948902 0.6546075809 0.6017705076 0 2.9376101992 1.6286839932 -1.3266130895 0 0.6246863719 2.4315667385 -0.6694922038 0 -2.6351670357 0.6616638968 0.0935745214 0 -3.9328923655 -1.1552595204 -0.1548543126 0 -1.5540147812 1.6719660589 0.2437497418 0 -2.6185509585 -0.6727456588 -0.301302069 0 -4.4381757903 -2.5369390339 -0.4399928991 0 -4.5022735697 2.1553491473 0.9499602633 0 -5.9342122891 -2.7229075922 -0.187577295 0 5.1775052934 -1.30554797 2.2747778444 0 4.4463109717 -2.5700344869 1.2693975269 0 6.2011608254 -2.4703919317 1.4308901047 0 6.5132644527 0.5978890249 1.17229275 0 7.5224802085 -0.6550493833 0.4295027685 0 6.783317699 0.5954648712 -0.5765216077 0 5.7042618702 -1.2369855829 -2.038290485 0 6.4629938346 -2.4680335051 -1.0218209075 0 4.7104906371 -2.4919884826 -1.28415793 0 3.0243655843 -0.8306010976 1.6385418832 0 4.8868848852 0.9128415914 -1.8206462357 0 1.0633942881 0.5720131482 1.284515106 0 2.9146480953 2.3163293317 -2.1667703477 0 0.5215638501 3.1482682106 0.1461881782 0 0.7206230545 2.9986165611 -1.5980783005 0 -0.7030029017 0.9860316398 -1.4735097916 0 -4.2007607017 -2.7835726817 -1.4813110737 0 -3.8653489584 -3.2456849706 0.1693510612 0 -4.0843131421 3.0053161767 0.4132626585 0 -5.5763265646 2.1054088086 0.7797109986 0 -4.2997662642 2.2653639399 2.0162092022 0 -6.1898062291 -2.5217192843 0.856026934 0 -6.2270417377 -3.7507767435 -0.4173360015 0 -6.5297878064 -2.0520973932 -0.8123906564