Gaussian 16 GINC-GRINYON ALCAMI Optimization Bensultap CONF349 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 113 113 730 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C17H21NO4S4)] C1[X(C17H21NO4S4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 410.4461999999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.151,-.781,1.1898;2.348,2.6792,.9254;-1.5375,-1.673,-.6504;1.3953,3.1656,-.8627;-.5423,-1.2759,-1.6381;-2.9429,-1.3672,-.8817;1.6163,2.1319,-1.8669;1.8724,4.5167,-1.1311;2.9099,-.4661,.5741;1.5311,-.0429,.7157;.6308,-1.1034,1.3738;1.3861,1.254,1.5037;3.5324,-.9265,1.801;3.0785,-1.436,-.4899;-1.3579,-3.4056,-.3509;-.3273,3.2035,-.4699;-.2409,-4.0747,-.8304;-.7925,4.2052,.3747;-2.3572,-4.056,.3638;-1.1693,2.238,-.9999;-.1296,-5.4366,-.5859;-2.1403,4.2356,.6853;-2.229,-5.4135,.5977;-2.519,2.286,-.6807;-1.1182,-6.1021,.1233;-3.0012,3.279,.1575;1.1567,.1274,-.2935;.8466,-2.1076,1.0021;.7825,-1.1452,2.4549;.339,1.5554,1.5675;1.723,1.134,2.5367;3.422,-.1942,2.6006;4.603,-1.0532,1.6356;3.1469,-1.8865,2.1694;2.6906,-1.0374,-1.4279;2.592,-2.4045,-.305;4.1415,-1.6345,-.6331;.531,-3.5589,-1.3851;-.1239,4.9477,.7908;-3.221,-3.5223,.7375;-.7937,1.4603,-1.649;.7327,-5.9748,-.9549;-2.5207,5.0075,1.3401;-2.9983,-5.9353,1.15;-3.1887,1.5399,-1.0851;-1.0251,-7.1635,.3098;-4.0535,3.3091,.4064; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461384/Gau-3594543.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461384/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bensultap CONF349 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 32 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 -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 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.0812 1.8201 2.0836 1.8141 1.4573 1.4567 1.7675 1.458 1.4577 1.7672 1.4493 1.4508 1.4496 1.5389 1.5244 1.0897 1.0923 1.0925 1.0915 1.0932 1.0898 1.0907 1.0982 1.0905 1.0995 1.0908 1.3875 1.3901 1.3904 1.3864 1.3881 1.0815 1.3835 1.0823 1.3835 1.082 1.3877 1.0804 1.3868 1.0813 1.391 1.0813 1.3903 1.0813 1.386 1.0811 1.0818 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 101.2602 102.3874 110.8321 103.2754 104.565 119.6059 108.21 109.3146 110.8691 102.9905 105.069 118.7289 108.4197 109.8806 114.7257 112.1931 111.012 113.3964 112.9183 106.3778 108.0348 107.6229 108.2462 114.0406 108.7728 104.0454 111.8729 111.6139 105.9083 116.9452 108.0855 102.9479 110.8768 111.4531 105.7085 111.3337 109.2549 114.2346 106.7882 107.7958 107.0921 110.2105 114.4888 109.3534 108.011 107.4767 107.033 119.738 118.2059 122.056 118.4604 119.483 122.0553 118.4792 121.4538 120.0669 118.563 121.4058 120.0305 118.6469 121.3807 119.9721 118.5992 121.3155 120.0853 120.2433 119.482 120.2745 120.1796 119.6246 120.1958 120.1477 119.6007 120.2515 120.1511 119.5088 120.3388 120.4267 119.8458 119.7275 120.4502 119.7128 119.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -47.3308 -176.5933 69.0495 86.5661 -39.0588 -151.6066 -68.5678 163.4167 48.3588 69.9376 -55.974 -167.5249 -106.4476 73.6992 11.7353 -168.1178 143.5249 -36.3283 67.563 -112.0252 -173.8489 6.5629 -42.6132 137.7986 -53.5386 69.7713 -171.6367 74.355 -162.3351 -43.7431 -52.378 -170.0807 70.0084 179.1339 61.4312 -58.4797 55.5401 -66.4477 173.4766 -174.6222 63.39 -56.6856 -165.5082 -41.5357 76.938 68.5403 -167.4872 -49.0134 -48.1341 75.8384 -165.6879 53.9933 178.5055 -64.029 -179.7747 -55.2625 62.203 -63.5055 61.0068 178.4722 -179.6848 0.1738 0.1626 -179.9789 179.687 -0.5087 -0.1625 179.6417 -179.8962 -0.2201 -0.3192 179.357 -179.9244 0.0553 0.5028 -179.5175 -0.0452 179.8043 -179.9058 -0.0563 -0.0088 -179.9607 -179.6895 0.3585 0.0448 -179.8626 -179.7623 0.3303 -0.3591 -179.9388 179.661 0.0812 -0.0678 179.9712 -179.9162 0.1228 0.1421 179.921 -179.9062 -0.1274 0.068 -179.9709 179.9748 -0.0641 0.0457 -179.7329 179.6219 -0.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 756 A 730 A 1160 756 3309.5098231576 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= 730 RedAO= T EigKep= 1.14D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 Berny optimization. local minimum Step number 18 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00503 0.00625 0.00653 0.00829 0.00911 0.01017 0.01159 0.01272 0.01418 0.01716 0.01729 0.02221 0.02228 0.02238 0.02246 0.02251 0.02255 0.02256 0.02259 0.02260 0.02262 0.02269 0.02272 0.02277 0.02293 0.02317 0.02344 0.02811 0.03858 0.04580 0.04884 0.05308 0.05358 0.05613 0.06421 0.07215 0.07235 0.07628 0.07660 0.08255 0.10960 0.11360 0.11498 0.11973 0.12235 0.12750 0.14039 0.15311 0.15559 0.15835 0.15952 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16019 0.16046 0.16097 0.16136 0.16268 0.16727 0.17471 0.18157 0.18244 0.18796 0.20924 0.21218 0.21541 0.21930 0.21987 0.22003 0.22031 0.22966 0.23548 0.23747 0.24212 0.24405 0.24833 0.24915 0.25104 0.25413 0.26106 0.26338 0.28172 0.28711 0.28935 0.31199 0.32486 0.33795 0.33938 0.34503 0.34541 0.34587 0.34674 0.34735 0.34758 0.34814 0.35039 0.35296 0.35731 0.35763 0.35784 0.35799 0.35834 0.35842 0.35851 0.35869 0.35934 0.36025 0.37573 0.38825 0.42968 0.43123 0.43369 0.43418 0.43516 0.47286 0.47494 0.47553 0.47602 0.47790 0.47881 0.48217 0.52039 0.69353 0.80446 0.92320 0.92445 0.92751 1.07999 -2.22898070e-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 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 4.03881 3.48245 4.03635 3.47404 2.78427 2.78767 3.38284 2.78591 2.78998 3.38483 2.77659 2.77133 2.76885 2.92682 2.89720 2.05833 2.06079 2.06542 2.06193 2.06518 2.06162 2.06441 2.07999 2.06295 2.07958 2.06523 2.63170 2.63593 2.63659 2.62954 2.63376 2.04318 2.62774 2.04638 2.62807 2.04647 2.63350 2.04223 2.63442 2.04711 2.64197 2.04711 2.64079 2.04702 2.63335 2.04708 2.04791 2.04801 1.76310 1.77594 1.93221 1.81030 1.84322 2.06946 1.88284 1.91306 1.93246 1.81115 1.84731 2.06214 1.88620 1.91293 2.00239 1.95794 1.92731 1.96407 1.97047 1.85587 1.89277 1.88676 1.89068 2.02453 1.87933 1.79242 1.94230 1.94596 1.86770 2.04425 1.87575 1.78688 1.93260 1.94790 1.86352 1.93642 1.89983 1.97746 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-0.00022 0.00009 0.00007 -0.00003 -0.00004 -0.00011 -0.00011 0.00001 0.00001 0.00021 0.00027 0.00005 0.00011 -0.00022 -0.00025 -0.00006 -0.00009 0.00005 0.00001 0.00006 0.00002 -0.00001 0.00002 -0.00006 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00006 -0.00001 -0.00004 -0.00006 -0.00000 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00004 0.00008 0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 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 0.00001 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 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00010 0.00009 0.00010 -0.00005 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 0.00010 0.00013 0.00014 0.00009 0.00010 0.00011 0.00011 0.00010 0.00011 -0.00023 -0.00026 -0.00024 -0.00028 -0.00023 -0.00026 0.00003 0.00005 0.00004 -0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 0.00012 0.00008 0.00008 0.00012 0.00008 0.00008 0.00012 0.00008 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 4.03880 3.48247 4.03640 3.47405 2.78426 2.78767 3.38284 2.78591 2.78998 3.38483 2.77658 2.77133 2.76886 2.92682 2.89719 2.05833 2.06079 2.06542 2.06193 2.06517 2.06161 2.06441 2.07999 2.06295 2.07958 2.06523 2.63170 2.63593 2.63659 2.62954 2.63376 2.04318 2.62775 2.04638 2.62807 2.04647 2.63350 2.04223 2.63443 2.04711 2.64197 2.04711 2.64079 2.04702 2.63335 2.04708 2.04792 2.04801 1.76312 1.77592 1.93223 1.81030 1.84322 2.06946 1.88284 1.91306 1.93245 1.81115 1.84730 2.06216 1.88620 1.91292 2.00238 1.95792 1.92730 1.96406 1.97048 1.85587 1.89279 1.88677 1.89068 2.02453 1.87934 1.79242 1.94231 1.94595 1.86770 2.04423 1.87573 1.78690 1.93260 1.94792 1.86351 1.93643 1.89983 1.97744 1.87823 1.89084 1.87771 1.92002 1.98014 1.90392 1.89167 1.88908 1.87657 2.07390 2.06835 2.14082 2.06951 2.07255 2.14101 2.06347 2.10772 2.11199 2.06276 2.11216 2.10826 2.06360 2.11147 2.10812 2.06454 2.10480 2.11384 2.09700 2.08531 2.10088 2.09730 2.08733 2.09856 2.09708 2.08741 2.09869 2.09633 2.08402 2.10280 2.10439 2.09030 2.08849 2.10439 2.08810 2.09069 -0.95606 3.08935 1.07746 1.36593 -0.82278 -2.79049 -1.13463 2.91904 0.90529 1.26059 -0.92671 -2.88601 -1.81918 1.30627 0.24761 -2.91013 2.52387 -0.63387 1.23161 -1.89441 -2.98073 0.17644 -0.71146 2.44571 -0.90923 1.24055 -2.97175 1.30845 -2.82496 -0.75407 -0.90622 -2.96985 1.22513 -3.13945 1.08010 -1.00810 0.89392 -1.22827 2.96357 -3.13191 1.02909 -1.06226 -2.87975 -0.72348 1.36040 1.21083 -2.91610 -0.83221 -0.83550 1.32076 -2.87854 1.00948 -3.11507 -1.04162 -3.08486 -0.92622 1.14722 -1.04104 1.11760 -3.09214 3.13127 -0.01417 0.00653 -3.13890 -3.13185 0.01094 -0.00706 3.13573 -3.13338 0.00743 -0.00801 3.13280 3.13477 -0.00638 0.00943 -3.13173 -0.00350 3.13924 -3.14123 0.00151 0.00342 -3.13772 -3.13740 0.00465 0.00455 -3.13494 -3.13824 0.00545 -0.00625 -3.13906 3.13491 0.00210 0.00126 -3.13997 -3.14149 0.00047 -0.00059 3.13810 3.14055 -0.00395 -0.00181 3.13942 3.13767 -0.00428 0.00203 -3.13665 3.13474 -0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.000995 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.685906e-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 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1372 1.8428 2.1359 1.8384 1.4734 1.4752 1.7901 1.4742 1.4764 1.7912 1.4693 1.4665 1.4652 1.5488 1.5331 1.0892 1.0905 1.093 1.0911 1.0928 1.091 1.0924 1.1007 1.0917 1.1005 1.0929 1.3926 1.3949 1.3952 1.3915 1.3937 1.0812 1.3905 1.0829 1.3907 1.0829 1.3936 1.0807 1.3941 1.0833 1.3981 1.0833 1.3974 1.0832 1.3935 1.0833 1.0837 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 101.0182 101.7541 110.7076 103.7227 105.6089 118.5713 107.8786 109.6104 110.7216 103.7712 105.8431 118.1522 108.0713 109.6026 114.7283 112.1815 110.4269 112.533 112.8997 106.3336 108.4479 108.1036 108.3281 115.9972 107.6774 102.6984 111.2856 111.4952 107.0112 117.1268 107.4725 102.3805 110.7297 111.6065 106.7719 110.9486 108.8524 113.2999 107.6148 108.3369 107.5844 110.0094 113.454 109.0868 108.3848 108.2364 107.519 118.8258 118.5078 122.6595 118.575 118.7479 122.6707 118.228 120.7634 121.0082 118.1876 121.0181 120.7943 118.2357 120.9782 120.7861 118.2895 120.5963 121.1142 120.149 119.4794 120.3716 120.1666 119.595 120.2383 120.1539 119.6 120.246 120.1111 119.4056 120.4814 120.5726 119.7655 119.6618 120.5726 119.6397 119.7875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 -54.7836 177.0013 61.7281 78.2648 -47.1381 -159.8794 -65.0072 167.2516 51.8718 72.2205 -53.104 -165.3644 -104.2365 74.8378 14.1807 -166.745 144.6012 -36.3244 70.5793 -108.5264 -170.7691 10.1252 -40.7504 140.1438 -52.0968 71.0757 -170.271 74.9688 -161.8588 -43.2055 -51.9198 -170.1569 70.1976 -179.8768 61.8861 -57.7594 51.2191 -70.3739 169.8015 -179.442 58.965 -60.8595 -164.9942 -41.4508 77.9474 69.379 -167.0775 -47.6793 -47.8671 75.6764 -164.9254 57.832 -178.4848 -59.6852 -176.7563 -53.0731 65.7265 -59.6541 64.0291 -177.1713 179.4095 -0.8115 0.3757 -179.8453 -179.4426 0.627 -0.4059 179.6638 -179.5273 0.4278 -0.4587 179.4964 179.6063 -0.3675 0.5392 -179.4346 -0.2012 179.8651 -179.9797 0.0866 0.196 -179.7784 -179.7592 0.2664 0.2612 -179.6185 -179.8083 0.312 -0.3571 -179.8541 179.6166 0.1196 0.0727 -179.9064 -179.9942 0.0267 -0.0339 179.7999 179.9404 -0.2258 -0.1037 179.8755 179.7752 -0.2457 0.1161 -179.7175 179.6076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0700287464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.151,-.781,1.1898;2.348,2.6792,.9254;-1.5375,-1.673,-.6504;1.3953,3.1656,-.8627;-.5423,-1.2759,-1.6381;-2.9429,-1.3672,-.8817;1.6163,2.1319,-1.8669;1.8724,4.5167,-1.1311;2.91,-.4661,.5741;1.5311,-.0429,.7157;.6308,-1.1034,1.3738;1.3861,1.254,1.5037;3.5324,-.9265,1.801;3.0785,-1.436,-.4899;-1.3579,-3.4056,-.3509;-.3273,3.2035,-.4699;-.2409,-4.0747,-.8304;-.7925,4.2052,.3747;-2.3572,-4.056,.3637;-1.1693,2.238,-.9999;-.1296,-5.4366,-.5859;-2.1403,4.2356,.6853;-2.229,-5.4136,.5977;-2.519,2.286,-.6807;-1.1182,-6.1021,.1233;-3.0012,3.279,.1575;1.1567,.1274,-.2935;.8466,-2.1076,1.0021;.7825,-1.1452,2.4549;.339,1.5554,1.5675;1.723,1.134,2.5367;3.422,-.1942,2.6006;4.603,-1.0532,1.6356;3.1469,-1.8865,2.1694;2.6906,-1.0374,-1.4279;2.5921,-2.4045,-.3051;4.1415,-1.6345,-.6331;.531,-3.5589,-1.3851;-.1239,4.9477,.7908;-3.2209,-3.5222,.7375;-.7937,1.4603,-1.649;.7327,-5.9748,-.9549;-2.5207,5.0075,1.3401;-2.9983,-5.9353,1.15;-3.1887,1.5399,-1.0851;-1.0251,-7.1635,.3098;-4.0535,3.3091,.4064; 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5.190819 7.010104 5.646951 5.820351 5.016105 7.942034 7.720991 6.902417 2.747624 7.916578 2.404955 7.366087 2.403981 9.206552 1.390995 8.737873 1.386046 9.568229 0.000000 2.889775 3.068612 3.260006 3.100288 2.581395 4.402994 2.589391 4.525462 2.044201 1.089740 2.138006 2.133442 3.337888 2.485167 4.336886 3.419897 4.460865 4.568860 5.502736 3.219355 5.718223 5.357745 6.554344 4.280261 6.644907 5.236854 0.000000 2.405308 5.017338 2.933189 5.620118 3.096974 4.296143 5.176624 7.034529 2.671210 2.194029 1.092322 3.441379 3.040947 2.767471 2.893961 5.634942 2.900004 6.552252 3.803632 5.191952 3.815327 7.018375 4.533415 5.784738 4.537388 6.673423 2.601935 0.000000 2.339134 4.406374 3.912032 5.474033 4.304025 5.006074 5.487490 6.790023 2.919710 2.190973 1.092538 2.650519 2.835078 3.745450 4.190890 5.356971 4.519134 5.952698 4.764809 5.214539 5.338040 6.373896 5.544132 5.701353 5.798222 6.258449 3.051756 1.743853 0.000000 2.796595 2.389906 4.343060 3.100722 4.366684 5.030919 3.709269 4.289905 3.418072 2.168185 2.681725 1.091493 4.051215 4.548230 5.583094 2.703906 6.146843 3.118415 6.340775 3.054895 7.331039 3.756097 7.490042 3.708931 7.927471 4.014453 2.484158 3.740961 2.877024 0.000000 3.706855 2.318338 5.354181 3.973738 5.326091 6.301702 4.516473 4.991791 2.796577 2.176655 2.747888 1.093187 2.839128 4.195537 6.199830 4.186425 6.505711 4.520428 6.950191 4.700208 7.506987 5.288894 7.889739 5.447340 8.139805 5.707899 3.056748 3.692008 2.466930 1.741414 0.000000 4.821472 3.495164 6.111654 5.233557 5.903521 7.349393 5.350684 6.206432 2.107806 2.674215 3.181530 2.728645 1.089839 3.348348 6.470819 5.918559 6.344017 6.486226 7.301743 6.321354 7.088715 7.364102 7.949004 7.225922 7.851898 7.699979 3.689251 3.584555 2.809336 3.692346 2.157468 0.000000 5.777661 4.418094 6.581495 5.859053 6.102481 7.960882 5.597537 6.792216 2.082739 3.362112 3.981108 3.960937 1.090655 2.643568 6.709118 6.845418 6.218869 7.638806 7.686279 7.148247 6.822535 8.622388 8.171095 8.199906 7.778832 8.875633 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0.2580744 0.1150241 0.0930424 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= 745 745 745 745 745 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= 730 RedAO= T EigKep= 1.16D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 749 749 749 749 749 MxSgAt= 47 MxSgA2= 47. 1 -4.20132291e+00 4.13631085e-01 -4.14113405e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 8 8 8 8 7 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 -0.005224075 0.006919765 0.012418953 0.010047427 0.003297804 0.010797389 0.005187820 -0.005223581 0.005745113 -0.005126091 -0.004223121 0.007610029 0.010737601 0.005396230 -0.012048139 -0.018770715 0.004173857 -0.005685002 0.001945202 -0.011198303 -0.013809702 0.005898585 0.018615453 -0.006763805 0.004428760 0.001239695 -0.001041777 -0.005743727 0.002276945 -0.003269602 0.004034783 -0.005184958 0.003324654 -0.004027835 -0.000996899 0.005510515 0.005604657 -0.000937757 0.007740639 0.002253286 -0.004301953 -0.007919452 -0.000510733 -0.004107899 -0.001753848 -0.003753652 0.000764981 -0.001216509 0.005262619 0.001816474 -0.002650155 0.002643725 0.004682879 0.002749307 -0.004907429 0.001643768 0.002388470 0.000325107 -0.005140383 -0.003660234 0.003838769 -0.002234463 -0.001649257 -0.001942857 0.003254773 0.003024421 -0.003161969 -0.002437920 0.002550959 -0.002764086 -0.003056939 -0.001984399 0.000513151 -0.005115044 0.000959191 -0.004865402 0.000194783 0.001286789 -0.000297145 0.000158786 -0.000671465 -0.000665597 0.000632980 -0.001034831 -0.000390087 0.000779112 0.000254569 0.000059313 0.000329461 -0.001095622 0.001066877 0.000212496 -0.000200421 -0.000622103 0.000929665 0.000476600 0.001466960 -0.000290284 -0.000811876 -0.001742711 -0.001960259 -0.000322550 -0.001248185 0.000504924 -0.000860411 -0.001352014 -0.001050927 0.001373434 0.001618204 -0.000146737 0.000132764 -0.000444266 0.001777852 -0.000104727 0.001205714 -0.000087308 -0.000442296 -0.000242817 0.001355294 -0.000379110 0.001789351 -0.000439937 -0.000136711 0.001226965 -0.000595727 -0.000499961 -0.000387342 0.001091631 0.000871207 -0.001110708 -0.000696652 0.000696019 -0.000564303 -0.001207075 -0.000493997 0.000183692 -0.001448671 0.000236723 -0.001472720 0.000033192 0.000358116 0.018770715 0.004466609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2609.20364408249 -2609.20387569064 -0.000231608157 -2609.20387277172 0.000002918921 -2609.20387781824 -0.000005046520 -2609.20387785910 -0.000000040856 -2609.20387788274 -0.000000023639 -2609.20387788447 -0.000000001730 -2609.20387788422 0.000000000242 -2609.20387788442 -0.000000000196 -2609.20387788478 -0.000000000361 -2609.20387788441 0.000000000374 -2609.20387788420 0.000000000208 -2609.20387788 12 2.602709094702e+03 -1.274265927460e+04 4.237056846732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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) PT109363.300S 2024-08-23T01:45:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S S O O O O N 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 0.536814 0.200415 -0.653091 -0.050600 -0.101449 -0.122160 -0.139327 -0.198462 0.371972 -0.041148 -1.441716 -0.878284 -0.374051 -0.228484 0.893056 0.694026 -0.423102 -0.120223 -0.046514 -0.338584 -0.342427 -0.314632 -0.281889 -0.332254 -0.160959 -0.212935 0.171008 0.293149 0.279432 0.256309 0.277559 0.176434 0.160245 0.150154 0.166040 0.144010 0.158178 0.196526 0.205456 0.199475 0.199482 0.177549 0.178133 0.178006 0.185808 0.177100 0.175954 -0.00000 -89.07827 -89.07642 -88.88460 -88.88252 -19.14679 -19.14590 -19.14450 -19.14367 -14.31105 -10.22800 -10.22662 -10.21556 -10.21417 -10.21387 -10.20240 -10.20175 -10.20174 -10.19939 -10.19308 -10.19229 -10.19148 -10.19099 -10.19085 -10.18963 -10.17974 -10.17843 -8.14223 -8.14039 -7.97029 -7.96812 -6.10484 -6.10424 -6.10297 -6.10292 -6.10238 -6.10113 -5.93494 -5.93287 -5.93030 -5.92811 -5.92337 -5.92114 -1.13544 -1.13286 -1.03310 -1.03009 -0.92878 -0.88716 -0.88620 -0.83162 -0.81620 -0.79192 -0.78285 -0.77164 -0.77067 -0.74423 -0.70454 -0.70029 -0.68024 -0.65032 -0.64354 -0.62956 -0.62873 -0.59876 -0.59514 -0.57169 -0.55018 -0.54900 -0.51791 -0.50680 -0.50108 -0.49634 -0.49523 -0.49399 -0.48798 -0.47110 -0.47034 -0.46680 -0.46035 -0.45858 -0.45670 -0.44469 -0.44352 -0.43613 -0.43011 -0.41848 -0.39773 -0.39494 -0.39061 -0.38732 -0.38582 -0.38193 -0.37195 -0.36909 -0.36791 -0.36583 -0.36194 -0.36090 -0.35799 -0.34979 -0.34846 -0.34739 -0.33633 -0.33389 -0.31274 -0.31102 -0.29542 -0.28738 -0.27998 -0.27772 -0.26834 -0.26176 -0.22046 -0.07815 -0.07386 -0.03754 -0.03538 -0.03226 -0.03191 -0.00086 0.00243 0.00366 0.01106 0.02019 0.02103 0.02533 0.02838 0.03475 0.03612 0.03740 0.03943 0.04370 0.04621 0.04831 0.04964 0.05601 0.05765 0.06018 0.06204 0.06420 0.06611 0.07069 0.07461 0.07573 0.07710 0.07955 0.08101 0.08485 0.08613 0.09154 0.09365 0.09570 0.10165 0.10359 0.10485 0.10964 0.11217 0.11387 0.11504 0.11825 0.12128 0.12408 0.12671 0.12704 0.13243 0.13457 0.13498 0.13833 0.13881 0.14543 0.14982 0.15191 0.15259 0.15628 0.15891 0.16100 0.16294 0.16843 0.16936 0.17286 0.17426 0.17681 0.17881 0.18231 0.18336 0.18821 0.19025 0.19317 0.19486 0.19583 0.19890 0.20195 0.20257 0.20685 0.20706 0.20814 0.21089 0.21318 0.21542 0.21666 0.21791 0.22071 0.22127 0.22506 0.22702 0.23112 0.23212 0.23506 0.23836 0.24119 0.24233 0.24374 0.24493 0.24801 0.25191 0.25499 0.25603 0.26138 0.26205 0.26651 0.26779 0.27075 0.27311 0.27558 0.27659 0.27862 0.27919 0.28163 0.28468 0.28649 0.29010 0.29163 0.29374 0.29464 0.29915 0.30444 0.30537 0.30884 0.31228 0.31429 0.31626 0.32072 0.32285 0.32560 0.32618 0.33186 0.33343 0.33413 0.34028 0.34329 0.34547 0.35245 0.35527 0.35691 0.36462 0.37059 0.37143 0.37634 0.37898 0.38390 0.39215 0.39383 0.39631 0.40820 0.41155 0.42004 0.42361 0.42562 0.42966 0.43526 0.44158 0.44449 0.44615 0.45259 0.45933 0.46227 0.47148 0.47515 0.47906 0.48936 0.49593 0.49921 0.50410 0.51659 0.51903 0.52501 0.52896 0.53597 0.54056 0.54947 0.55039 0.55288 0.55530 0.56065 0.56100 0.56495 0.57265 0.57448 0.58021 0.58169 0.59131 0.59534 0.59810 0.60720 0.60876 0.61572 0.61720 0.62130 0.62673 0.63364 0.64053 0.64595 0.65132 0.65903 0.66048 0.67227 0.67411 0.67824 0.68188 0.68798 0.68981 0.69612 0.70033 0.70225 0.70437 0.70799 0.71358 0.71491 0.72413 0.72780 0.73060 0.73469 0.73836 0.74106 0.74684 0.74871 0.75468 0.76227 0.77104 0.77273 0.78044 0.78852 0.79147 0.79674 0.80283 0.80513 0.80878 0.81915 0.82036 0.82400 0.82935 0.83374 0.83689 0.84043 0.84323 0.84971 0.85477 0.85804 0.86450 0.86918 0.87469 0.87600 0.88577 0.89250 0.89871 0.90016 0.90713 0.91903 0.92493 0.93112 0.94075 0.94445 0.95297 0.95731 0.96774 0.97654 0.98007 0.98395 0.99314 0.99678 1.00079 1.01341 1.01647 1.01870 1.02476 1.03509 1.03862 1.04233 1.04787 1.05231 1.05813 1.06153 1.06905 1.07690 1.08320 1.09234 1.09885 1.10514 1.10999 1.11764 1.12268 1.12727 1.13210 1.13936 1.15737 1.16428 1.17079 1.17887 1.18275 1.18524 1.19524 1.19945 1.20728 1.21708 1.22661 1.23615 1.25303 1.25744 1.26495 1.26860 1.27993 1.28666 1.30782 1.32245 1.32450 1.33815 1.35287 1.37147 1.38578 1.39330 1.41193 1.42546 1.44622 1.48261 1.48934 1.49406 1.50470 1.51037 1.51293 1.51889 1.52363 1.52775 1.53700 1.55039 1.55817 1.56196 1.56251 1.56539 1.57054 1.57206 1.58787 1.59842 1.60257 1.61081 1.62170 1.62524 1.63445 1.63657 1.64351 1.64538 1.64997 1.65328 1.65869 1.66260 1.66902 1.67446 1.68589 1.69138 1.70445 1.71761 1.72017 1.72290 1.73234 1.73759 1.74547 1.74900 1.75211 1.75753 1.76456 1.76740 1.77206 1.78232 1.79393 1.80478 1.81106 1.81451 1.82541 1.83181 1.83825 1.84565 1.85918 1.86175 1.87733 1.88241 1.89272 1.90904 1.91036 1.91956 1.92047 1.92617 1.92935 1.93121 1.93572 1.94273 1.94893 1.95696 1.96465 1.97037 1.97380 1.97455 1.98522 1.99290 1.99851 2.01220 2.02144 2.03035 2.04226 2.04585 2.04718 2.05669 2.06509 2.06968 2.08684 2.08903 2.09209 2.10370 2.10537 2.12823 2.13685 2.15273 2.17447 2.19538 2.20870 2.22143 2.24798 2.28592 2.29029 2.30088 2.31614 2.32378 2.32498 2.33318 2.33858 2.34539 2.36931 2.39183 2.39959 2.40581 2.40758 2.42280 2.44414 2.46424 2.46841 2.48731 2.50729 2.51055 2.51537 2.53650 2.54667 2.56218 2.58103 2.60018 2.60649 2.61780 2.61892 2.63140 2.65247 2.65637 2.66193 2.67312 2.67751 2.68114 2.69258 2.70530 2.71991 2.72080 2.73206 2.74165 2.74263 2.74538 2.75798 2.76125 2.76267 2.77184 2.77535 2.78461 2.79183 2.80070 2.80164 2.80666 2.81406 2.81841 2.82139 2.82473 2.82624 2.83054 2.83952 2.84254 2.84639 2.85102 2.85734 2.86302 2.86664 2.86857 2.87583 2.88609 2.88973 2.89875 2.90363 2.91208 2.91975 2.92357 2.93403 2.94225 2.94737 2.97212 2.98277 2.98424 3.00128 3.00497 3.02516 3.04127 3.07260 3.07656 3.08141 3.09970 3.12258 3.16001 3.17069 3.17610 3.18196 3.20642 3.23463 3.25818 3.28327 3.34517 3.35098 3.37350 3.37885 3.38177 3.45351 3.46487 3.50187 3.51941 3.52701 3.54080 3.56069 3.57268 3.58146 3.60998 3.63778 3.64251 3.72668 3.74891 3.76339 3.78315 3.79342 3.80391 3.81886 3.83460 3.85653 3.98616 3.99189 4.03434 4.03565 4.07891 4.13702 4.14162 4.15197 4.15370 4.16956 4.30101 4.82842 4.82995 4.86619 4.89902 5.02573 5.04068 5.06490 5.07873 5.10435 5.11543 5.13067 5.13943 5.15607 5.17685 5.27947 5.30438 7.95455 7.99873 8.15562 8.20916 17.33821 17.34223 17.35701 17.40024 17.41545 17.41972 17.43861 17.46760 17.49137 17.49509 17.55299 17.56851 23.57509 23.58616 23.82344 23.87739 23.88547 23.94163 23.94534 23.95628 23.96843 23.97479 23.97807 24.05705 24.06180 24.08304 24.08466 24.18041 24.18223 35.55969 49.87537 49.89108 49.90933 49.92846 189.14396 189.19701 189.27422 189.34207 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 S S S S O O O O N 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 0.405764 0.276658 -0.537172 -0.111362 -0.104421 -0.173394 -0.151713 -0.215938 0.345349 -0.142143 -1.300690 -0.853877 -0.359672 -0.249433 0.846031 0.789980 -0.431614 -0.115574 -0.025303 -0.302493 -0.324111 -0.227865 -0.250394 -0.361129 -0.191422 -0.392883 0.185196 0.297668 0.277996 0.250717 0.272881 0.174916 0.160849 0.151155 0.169026 0.152164 0.160241 0.201744 0.204873 0.201130 0.214021 0.179986 0.180422 0.180874 0.184797 0.179705 0.178461 -0.00000 -3.87376150e+00 5.12366385e-01 -4.38651057e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8461 1.3023 -11.1494 14.9315 -161.4170 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801 16.1367 -3.9019 -12.2347 -31.0844 -21.0884 -0.4801 -313.5226 11.6664 -37.2349 12.2472 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GRINYON ALCAMI Optimization Bensultap CONF349 water EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] 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 0 410.4461999999998 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Optimization Bensultap CONF349 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 32 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1372 1.8428 2.1359 1.8384 1.4734 1.4752 1.7901 1.4742 1.4764 1.7912 1.4693 1.4665 1.4652 1.5488 1.5331 1.0892 1.0905 1.093 1.0911 1.0928 1.091 1.0924 1.1007 1.0917 1.1005 1.0929 1.3926 1.3949 1.3952 1.3915 1.3937 1.0812 1.3905 1.0829 1.3907 1.0829 1.3936 1.0807 1.3941 1.0833 1.3981 1.0833 1.3974 1.0832 1.3935 1.0833 1.0837 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 101.0182 101.7541 110.7076 103.7227 105.6089 118.5713 107.8786 109.6104 110.7216 103.7712 105.8431 118.1522 108.0713 109.6026 114.7283 112.1815 110.4269 112.533 112.8997 106.3336 108.4479 108.1036 108.3281 115.9972 107.6774 102.6984 111.2856 111.4952 107.0112 117.1268 107.4725 102.3805 110.7297 111.6065 106.7719 110.9486 108.8524 113.2999 107.6148 108.3369 107.5844 110.0094 113.454 109.0868 108.3848 108.2364 107.519 118.8258 118.5078 122.6595 118.575 118.7479 122.6707 118.228 120.7634 121.0082 118.1876 121.0181 120.7943 118.2357 120.9782 120.7861 118.2895 120.5963 121.1142 120.149 119.4794 120.3716 120.1666 119.595 120.2383 120.1539 119.6 120.246 120.1111 119.4056 120.4814 120.5726 119.7655 119.6618 120.5726 119.6397 119.7875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -54.7836 177.0013 61.7281 78.2648 -47.1381 -159.8794 -65.0072 167.2516 51.8718 72.2205 -53.104 -165.3644 -104.2365 74.8378 14.1807 -166.745 144.6012 -36.3244 70.5793 -108.5264 -170.7691 10.1252 -40.7504 140.1438 -52.0968 71.0757 -170.271 74.9688 -161.8588 -43.2055 -51.9198 -170.1569 70.1976 -179.8768 61.8861 -57.7594 51.2191 -70.3739 169.8015 -179.442 58.965 -60.8595 -164.9942 -41.4508 77.9474 69.379 -167.0775 -47.6793 -47.8671 75.6764 -164.9254 57.832 -178.4848 -59.6852 -176.7563 -53.0731 65.7265 -59.6541 64.0291 -177.1713 179.4095 -0.8115 0.3757 -179.8453 -179.4426 0.627 -0.4059 179.6638 -179.5273 0.4278 -0.4587 179.4964 179.6063 -0.3675 0.5392 -179.4346 -0.2012 179.8651 -179.9797 0.0866 0.196 -179.7784 -179.7592 0.2664 0.2612 -179.6185 -179.8083 0.312 -0.3571 -179.8541 179.6166 0.1196 0.0727 -179.9064 -179.9942 0.0267 -0.0339 179.7999 179.9404 -0.2258 -0.1037 179.8755 179.7752 -0.2457 0.1161 -179.7175 179.6076 -0.226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00217 0.00353 0.00421 0.00559 0.00622 0.00830 0.01080 0.01200 0.01209 0.01309 0.01562 0.01687 0.01691 0.01739 0.01773 0.01988 0.02023 0.02234 0.02312 0.02323 0.02521 0.02523 0.02712 0.02726 0.02816 0.02819 0.02922 0.02924 0.03476 0.04163 0.04172 0.04654 0.05035 0.05583 0.05871 0.06160 0.06183 0.06239 0.06258 0.07720 0.08855 0.09248 0.09773 0.10125 0.10751 0.10767 0.11174 0.11361 0.11397 0.11730 0.11738 0.11971 0.12187 0.12195 0.12388 0.12476 0.12536 0.12709 0.13019 0.13077 0.13311 0.14001 0.15028 0.15209 0.16263 0.16630 0.16802 0.16825 0.17227 0.17535 0.17659 0.17814 0.18708 0.18952 0.19188 0.19328 0.19350 0.19512 0.19627 0.19812 0.19920 0.20342 0.20533 0.21173 0.21841 0.22435 0.23352 0.25211 0.26615 0.27163 0.27945 0.28494 0.28670 0.29858 0.30979 0.31372 0.33014 0.33247 0.33535 0.33574 0.33599 0.33979 0.34222 0.34350 0.34533 0.35336 0.35785 0.35808 0.35843 0.35857 0.36009 0.36021 0.36039 0.36111 0.36134 0.36661 0.36786 0.38655 0.41000 0.41010 0.41337 0.41394 0.46124 0.46180 0.46325 0.46364 0.50410 0.50460 0.51764 0.52167 0.53142 0.53438 0.73182 0.94233 Angle between quadratic step and forces= 82.42 degrees. 1 2 3 0.00442091 0.00000966 0.00000000 0.00000310 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 4.03881 3.48245 4.03635 3.47404 2.78427 2.78767 3.38284 2.78591 2.78998 3.38483 2.77659 2.77133 2.76885 2.92682 2.89720 2.05833 2.06079 2.06542 2.06193 2.06518 2.06162 2.06441 2.07999 2.06295 2.07958 2.06523 2.63170 2.63593 2.63659 2.62954 2.63376 2.04318 2.62774 2.04638 2.62807 2.04647 2.63350 2.04223 2.63442 2.04711 2.64197 2.04711 2.64079 2.04702 2.63335 2.04708 2.04791 2.04801 1.76310 1.77594 1.93221 1.81030 1.84322 2.06946 1.88284 1.91306 1.93246 1.81115 1.84731 2.06214 1.88620 1.91293 2.00239 1.95794 1.92731 1.96407 1.97047 1.85587 1.89277 1.88676 1.89068 2.02453 1.87933 1.79242 1.94230 1.94596 1.86770 2.04425 1.87575 1.78688 1.93260 1.94790 1.86352 1.93642 1.89983 1.97746 1.87823 1.89084 1.87770 1.92003 1.98015 1.90392 1.89167 1.88908 1.87656 2.07390 2.06835 2.14081 2.06953 2.07254 2.14101 2.06347 2.10772 2.11199 2.06276 2.11216 2.10826 2.06360 2.11147 2.10811 2.06454 2.10480 2.11384 2.09700 2.08531 2.10088 2.09730 2.08733 2.09855 2.09708 2.08741 2.09869 2.09633 2.08402 2.10280 2.10439 2.09030 2.08849 2.10439 2.08811 2.09069 -0.95615 3.08926 1.07736 1.36598 -0.82272 -2.79042 -1.13459 2.91909 0.90533 1.26049 -0.92684 -2.88615 -1.81927 1.30617 0.24750 -2.91025 2.52377 -0.63398 1.23184 -1.89414 -2.98048 0.17672 -0.71123 2.44597 -0.90926 1.24050 -2.97179 1.30845 -2.82497 -0.75408 -0.90617 -2.96980 1.22518 -3.13944 1.08012 -1.00809 0.89394 -1.22826 2.96360 -3.13185 1.02913 -1.06220 -2.87969 -0.72345 1.36044 1.21089 -2.91605 -0.83216 -0.83544 1.32080 -2.87849 1.00936 -3.11515 -1.04170 -3.08498 -0.92630 1.14714 -1.04116 1.11752 -3.09222 3.13129 -0.01416 0.00656 -3.13889 -3.13186 0.01094 -0.00708 3.13572 -3.13334 0.00747 -0.00801 3.13280 3.13472 -0.00641 0.00941 -3.13172 -0.00351 3.13924 -3.14124 0.00151 0.00342 -3.13773 -3.13739 0.00465 0.00456 -3.13493 -3.13825 0.00545 -0.00623 -3.13905 3.13490 0.00209 0.00127 -3.13996 -3.14149 0.00047 -0.00059 3.13810 3.14055 -0.00394 -0.00181 3.13942 3.13767 -0.00429 0.00203 -3.13666 3.13474 -0.00394 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 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0.015342 0.004421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.044623e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 730 A 730 1160 756 113 113 3293.7534551032 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 -0.0707435429 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.012897 0.000000 2.137247 5.948427 0.000000 5.144372 2.135944 5.448364 0.000000 2.994261 5.277227 1.473373 4.493280 0.000000 2.870504 6.950769 1.475171 6.209728 2.534936 0.000000 4.945932 2.993991 4.719198 1.474242 3.504287 5.594063 0.000000 6.590576 2.871124 6.876283 1.476395 5.856718 7.560023 2.531206 0.000000 4.177580 3.288274 4.761439 4.359222 4.257513 6.169045 3.976720 5.522416 0.000000 2.880449 2.881037 3.706343 3.650783 3.355234 4.999562 3.406255 5.009443 1.469307 0.000000 1.842835 4.221810 3.077234 4.914071 3.370299 4.308733 4.648674 6.337453 2.510342 1.548807 0.000000 3.352204 1.838383 4.637118 3.088968 4.344014 5.686706 3.498150 4.303554 2.502487 1.533130 2.500419 0.000000 4.761225 4.027879 5.707847 5.531074 5.478134 7.090899 5.359061 6.614556 1.466522 2.472306 2.939755 3.118907 0.000000 4.651278 4.478302 4.618309 5.084021 3.982273 6.087246 4.284965 6.244287 1.465215 2.435426 3.118356 3.786390 2.407786 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3.395457 8.143398 3.395297 9.990852 2.151226 9.523449 2.148700 10.361209 1.083758 6.458772 7.582547 7.000943 5.000911 6.634329 8.672367 9.979506 9.230067 8.569917 9.161928 9.938973 8.575054 4.295858 7.578908 4.296850 10.816892 2.479587 10.044322 2.481411 11.424473 0.000000 C17H21NO4S4 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 0 410.4461999999998 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0.2580744 0.1150241 0.0930424 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= 730 RedAO= T EigKep= 1.16D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 749 749 749 749 749 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20387788427 -2609.20387788467 -0.000000000403 -2609.20387788 2 2.602709094772e+03 -1.274265927473e+04 4.237056846793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14553 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 3.48D+02 4.55D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 6.38D+01 9.12D-01. 141 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 5.37D-01 6.60D-02. 141 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 2.91D-03 3.57D-03. 141 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 1.11D-05 2.07D-04. 133 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 2.06D-08 1.32D-05. 61 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 3.00D-11 4.51D-07. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 4.29D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 903 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 443.86 Bohr**3. 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1.60257 1.61081 1.62170 1.62524 1.63445 1.63657 1.64351 1.64538 1.64997 1.65328 1.65869 1.66260 1.66902 1.67446 1.68589 1.69138 1.70445 1.71761 1.72017 1.72290 1.73234 1.73759 1.74547 1.74900 1.75211 1.75753 1.76456 1.76740 1.77206 1.78232 1.79393 1.80478 1.81106 1.81451 1.82541 1.83181 1.83825 1.84565 1.85918 1.86175 1.87733 1.88241 1.89272 1.90904 1.91036 1.91956 1.92047 1.92617 1.92935 1.93121 1.93572 1.94273 1.94893 1.95696 1.96465 1.97037 1.97380 1.97455 1.98522 1.99290 1.99851 2.01220 2.02144 2.03035 2.04226 2.04585 2.04718 2.05669 2.06509 2.06968 2.08684 2.08903 2.09209 2.10370 2.10537 2.12823 2.13685 2.15273 2.17447 2.19538 2.20870 2.22143 2.24798 2.28592 2.29029 2.30088 2.31614 2.32378 2.32498 2.33318 2.33858 2.34539 2.36931 2.39183 2.39959 2.40581 2.40758 2.42280 2.44414 2.46424 2.46841 2.48731 2.50729 2.51055 2.51537 2.53650 2.54667 2.56218 2.58103 2.60018 2.60649 2.61780 2.61892 2.63140 2.65247 2.65637 2.66193 2.67312 2.67751 2.68114 2.69258 2.70530 2.71991 2.72080 2.73206 2.74165 2.74263 2.74538 2.75798 2.76125 2.76267 2.77184 2.77535 2.78461 2.79183 2.80070 2.80164 2.80666 2.81406 2.81841 2.82139 2.82473 2.82624 2.83054 2.83952 2.84254 2.84639 2.85102 2.85734 2.86302 2.86664 2.86857 2.87583 2.88609 2.88973 2.89875 2.90363 2.91208 2.91975 2.92357 2.93403 2.94225 2.94737 2.97212 2.98277 2.98424 3.00128 3.00497 3.02516 3.04127 3.07260 3.07656 3.08141 3.09970 3.12258 3.16001 3.17069 3.17610 3.18196 3.20642 3.23463 3.25818 3.28327 3.34517 3.35098 3.37350 3.37885 3.38177 3.45351 3.46487 3.50187 3.51941 3.52701 3.54080 3.56069 3.57268 3.58146 3.60998 3.63778 3.64251 3.72668 3.74891 3.76339 3.78315 3.79342 3.80391 3.81886 3.83460 3.85653 3.98616 3.99189 4.03434 4.03565 4.07891 4.13702 4.14162 4.15197 4.15370 4.16956 4.30101 4.82842 4.82995 4.86619 4.89902 5.02573 5.04068 5.06490 5.07873 5.10435 5.11543 5.13067 5.13943 5.15607 5.17685 5.27947 5.30438 7.95455 7.99873 8.15562 8.20916 17.33821 17.34223 17.35701 17.40024 17.41545 17.41972 17.43861 17.46760 17.49137 17.49509 17.55299 17.56851 23.57509 23.58616 23.82344 23.87739 23.88547 23.94163 23.94534 23.95628 23.96843 23.97479 23.97807 24.05705 24.06180 24.08304 24.08466 24.18041 24.18223 35.55969 49.87537 49.89108 49.90933 49.92846 189.14396 189.19701 189.27422 189.34207 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 S S S S O O O O N 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 0.405764 0.276658 -0.537172 -0.111362 -0.104421 -0.173394 -0.151713 -0.215938 0.345349 -0.142143 -1.300690 -0.853877 -0.359672 -0.249433 0.846031 0.789980 -0.431614 -0.115574 -0.025303 -0.302493 -0.324111 -0.227865 -0.250394 -0.361129 -0.191422 -0.392883 0.185196 0.297668 0.277996 0.250717 0.272881 0.174916 0.160849 0.151155 0.169026 0.152164 0.160241 0.201744 0.204873 0.201130 0.214021 0.179986 0.180422 0.180874 0.184797 0.179705 0.178461 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S S O O O O N C C C C C C C C C C C C C C C C C 0.405764 0.276658 -0.537172 -0.111362 -0.104421 -0.173394 -0.151713 -0.215938 0.345349 0.043052 -0.725026 -0.330280 0.127248 0.231998 0.846031 0.789980 -0.229871 0.089298 0.175828 -0.088472 -0.144125 -0.047442 -0.069520 -0.176332 -0.011717 -0.214422 0.00000 -3.87376148e+00 5.12366348e-01 -4.38651056e+00 4.77363520e+02 -3.13445816e+00 4.69890514e+02 -1.15267080e+01 3.07699155e+01 3.84315678e+02 -9.4077 -6.1878 -0.0014 0.0019 0.0030 6.9057 9.2845 13.0062 24.2260 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 6.9038 12.5964 24.1999 32.7349 49.4007 59.7906 62.9393 71.2965 87.4775 92.6823 96.6080 138.0088 153.1650 175.1980 181.8135 189.6831 214.0804 237.4483 241.8127 246.2369 263.2842 279.2150 292.5493 306.9560 308.5420 317.1354 341.0835 348.2899 360.5818 390.5601 406.8647 411.5233 413.6048 418.1633 448.2784 460.9298 464.3139 485.0483 509.5436 510.6300 526.8660 570.7795 574.6718 623.4516 623.5023 688.4763 690.1026 692.4727 711.9313 713.4061 728.2659 755.5344 758.4695 759.1023 839.6057 853.9123 855.2549 921.8838 950.3157 952.7115 1001.8226 1003.5700 1008.0221 1009.7266 1009.9191 1021.0643 1022.1520 1024.1523 1030.2669 1031.3120 1051.4839 1053.4152 1064.4745 1087.6189 1092.1788 1093.8437 1107.4948 1109.1683 1126.1832 1182.0214 1183.5535 1183.6470 1189.2247 1197.6645 1201.6417 1202.5034 1205.0417 1211.8103 1278.7052 1290.7226 1316.6900 1319.3801 1332.9274 1333.2985 1348.5279 1350.5030 1384.7002 1425.7134 1449.8283 1456.2493 1465.1838 1472.3805 1472.9968 1475.1377 1487.1506 1490.5177 1501.9034 1502.0988 1509.5622 1517.3011 1613.4222 1613.5170 1621.6086 1621.8365 2966.7785 2970.3390 3062.2840 3064.5341 3066.3884 3070.7285 3105.4189 3108.1582 3115.0004 3117.4927 3124.2717 3181.1674 3182.1934 3191.1769 3191.7381 3198.5642 3198.8236 3205.8851 3206.0035 3223.6299 3225.9893 6.4957 5.8229 5.0883 7.3284 5.6823 4.6528 6.4154 4.6411 3.2936 5.6170 4.7895 6.5596 6.9476 5.4846 7.0730 6.2565 5.8390 5.6297 5.0813 3.2959 1.3807 2.0413 1.6407 4.2134 7.6988 6.2227 10.5181 5.8291 2.8165 5.2747 6.0876 3.1166 3.2061 4.1368 2.8381 4.8031 4.8552 4.1753 11.6800 8.4871 3.1489 8.8148 9.2278 6.4682 6.4779 2.6203 3.6994 2.5318 6.5403 6.4561 4.5435 1.4702 2.3000 1.5219 2.0143 1.2457 1.2419 2.3264 1.3045 1.3097 1.3852 1.3902 3.8827 5.0225 6.1951 2.8776 1.3336 1.3205 5.9578 5.1072 3.1346 3.2137 1.6841 2.6060 3.4154 3.6095 1.6012 1.6323 1.2601 1.6381 1.1021 1.1013 1.4538 2.0864 1.1772 1.1513 3.6184 4.1438 1.3641 1.6572 1.4606 1.2567 3.1353 3.2345 1.7136 1.6634 1.2243 1.2496 1.1110 1.0809 1.1289 2.1276 2.1820 1.0568 1.0897 1.1085 1.9659 1.9615 1.0543 1.0493 5.3618 5.3624 5.8016 5.7897 1.0563 1.0556 1.0785 1.0630 1.0618 1.0748 1.0978 1.1000 1.0992 1.1021 1.0967 1.0878 1.0878 1.0901 1.0899 1.0942 1.0940 1.0974 1.0977 1.0935 1.0933 0.0002 0.0005 0.0018 0.0046 0.0082 0.0098 0.0150 0.0139 0.0148 0.0284 0.0263 0.0736 0.0960 0.0992 0.1378 0.1326 0.1577 0.1870 0.1751 0.1177 0.0564 0.0938 0.0827 0.2339 0.4318 0.3687 0.7210 0.4166 0.2158 0.4741 0.5937 0.3110 0.3232 0.4262 0.3360 0.6012 0.6167 0.5788 1.7867 1.3038 0.5150 1.6920 1.7955 1.4813 1.4838 0.7318 1.0380 0.7153 1.9531 1.9359 1.4198 0.4945 0.7796 0.5167 0.8366 0.5352 0.5352 1.1649 0.6941 0.7004 0.8191 0.8250 2.3245 3.0170 3.7228 1.7676 0.8210 0.8160 3.7259 3.2005 2.0419 2.1011 1.1243 1.8162 2.4004 2.5445 1.1571 1.1832 0.9416 1.3484 0.9096 0.9091 1.2114 1.7633 1.0015 0.9809 3.0958 3.5852 1.3141 1.6267 1.4920 1.2890 3.2821 3.3877 1.8360 1.7875 1.3831 1.4965 1.3759 1.3505 1.4279 2.7175 2.7894 1.3548 1.4199 1.4510 2.6127 2.6076 1.4155 1.4233 8.2236 8.2254 8.9886 8.9726 5.4778 5.4875 5.9589 5.8817 5.8826 5.9711 6.2375 6.2611 6.2839 6.3107 6.3071 6.4861 6.4903 6.5405 6.5420 6.5958 6.5956 6.6451 6.6475 6.6949 6.7038 2.3221 3.1886 1.1050 2.2897 0.6063 1.6116 3.7494 0.3433 0.4338 1.7546 2.5090 1.7493 0.5096 2.9304 4.6424 3.1494 0.2972 4.3389 1.2496 2.8387 1.5789 0.4752 0.0666 6.3064 4.8712 3.6487 3.3364 1.9216 5.5325 3.9107 14.8144 2.4497 1.4411 4.4644 12.1930 21.0311 1.4604 16.4732 172.4695 137.3383 16.2280 326.8302 518.1016 0.1976 0.3128 46.9738 33.0679 57.4518 70.5776 87.2624 10.6272 47.7231 14.5752 58.3202 29.3702 0.9277 0.2117 4.0269 3.6028 1.2527 2.7066 0.2877 57.1887 32.8686 22.1298 85.2823 2.1910 0.8071 56.8403 169.8449 36.7910 274.5614 25.7310 56.0616 247.9929 236.3103 29.7731 36.7016 7.2676 25.2245 0.9513 0.3716 26.1786 221.4700 18.5750 2.8890 254.7550 388.1564 19.5784 9.1925 12.6587 29.2314 3.5358 3.6123 11.0493 12.8044 1.3033 9.2362 9.7052 12.3394 6.2563 36.1146 34.6608 5.5133 9.9717 24.9771 6.5257 6.5037 27.7589 18.5951 4.8981 9.6303 0.1099 0.1504 83.7346 178.4701 60.2744 7.6723 4.3998 46.3087 17.7687 24.9109 31.7042 15.1272 0.5509 1.6404 1.1678 9.5603 8.7588 4.7648 3.5960 6.4560 8.0219 6.6531 26.6789 0.04 0.02 0.03 -0.02 -0.00 0.11 0.06 0.06 0.05 -0.07 -0.08 0.05 0.04 0.12 0.03 0.10 0.06 0.10 -0.11 -0.14 0.02 -0.09 -0.10 0.11 -0.02 0.08 -0.11 -0.02 0.06 -0.03 0.01 0.02 -0.03 0.01 0.02 0.03 0.01 0.01 -0.17 -0.05 0.13 -0.15 0.04 0.02 0.04 -0.04 -0.05 -0.03 0.02 0.06 -0.04 -0.06 0.04 -0.10 0.05 -0.06 0.10 0.01 -0.11 -0.01 0.01 0.02 -0.06 -0.03 0.07 -0.16 0.03 -0.10 0.08 0.04 -0.08 -0.07 0.02 -0.06 0.01 0.02 0.01 -0.14 -0.05 0.11 -0.00 0.00 0.02 -0.07 0.04 -0.02 -0.04 0.00 0.02 0.05 0.07 0.02 0.03 0.03 -0.03 -0.14 -0.00 0.03 -0.22 0.02 -0.01 -0.18 -0.07 0.18 -0.11 -0.04 0.10 -0.16 -0.07 0.14 -0.21 0.02 0.11 -0.09 -0.10 0.09 -0.11 0.06 -0.09 0.16 0.02 -0.18 0.04 -0.00 0.05 -0.11 -0.04 0.14 -0.21 0.04 -0.16 0.13 0.08 -0.13 -0.06 0.00 -0.08 -0.01 0.05 0.03 -0.19 -0.02 -0.05 -0.02 -0.06 -0.01 0.02 -0.02 -0.05 -0.01 -0.05 -0.01 0.02 0.04 -0.11 -0.01 -0.09 -0.04 -0.04 -0.09 -0.06 -0.02 -0.08 0.05 0.07 -0.06 -0.03 -0.06 -0.05 -0.03 -0.03 -0.03 -0.05 -0.04 -0.03 -0.03 -0.00 -0.05 -0.05 -0.08 -0.08 -0.02 -0.07 0.02 0.04 0.02 0.04 0.00 0.01 0.08 0.01 0.10 0.10 0.04 0.07 -0.02 0.14 -0.02 0.05 -0.03 -0.07 0.10 0.08 0.13 0.18 0.05 0.05 0.01 0.21 0.01 0.13 -0.03 -0.09 0.07 0.18 0.09 0.19 0.01 -0.02 -0.06 -0.02 -0.02 -0.04 -0.05 -0.06 -0.01 -0.07 -0.04 -0.02 -0.03 0.01 -0.02 -0.04 -0.01 -0.04 -0.06 -0.06 -0.06 -0.05 -0.09 -0.04 -0.07 -0.09 -0.08 -0.00 -0.06 -0.07 -0.03 -0.08 -0.09 -0.01 -0.09 0.11 -0.06 0.13 0.09 0.07 0.13 -0.07 0.16 -0.08 0.01 -0.07 -0.11 0.15 0.06 0.19 0.22 0.08 0.10 -0.02 0.29 -0.02 0.14 -0.05 -0.15 0.09 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2802,-.7549,1.3714;2.3972,2.574,.6474;-1.666,-1.6013,-.5528;1.2633,2.9572,-1.1216;-.7595,-1.0305,-1.5643;-3.12,-1.4238,-.728;1.2782,1.7846,-2.015;1.8214,4.2264,-1.6288;2.8397,-.6841,.6834;1.4737,-.1518,.7805;.5213,-1.0983,1.5524;1.4183,1.2328,1.4365;3.4324,-1.0899,1.962;2.942,-1.7699,-.2951;-1.288,-3.3441,-.397;-.4224,3.2179,-.5751;-.1016,-3.8255,-.9448;-.7239,4.3868,.1246;-2.1875,-4.1619,.2871;-1.3735,2.2396,-.8483;.1862,-5.182,-.8054;-2.0329,4.5763,.5538;-1.8825,-5.5127,.415;-2.6802,2.4484,-.4114;-.6992,-6.0197,-.1287;-3.0069,3.6095,.2865;1.1067,-.0617,-.241;.6892,-2.1399,1.2767;.6726,-1.0251,2.6324;.3876,1.5821,1.5148;1.8228,1.2137,2.4516;3.3589,-.2879,2.6979;4.4931,-1.3012,1.8082;2.9716,-1.9941,2.388;2.5079,-1.4573,-1.2467;2.4436,-2.6971,.0258;3.9967,-2.0037,-.4606;.575,-3.1634,-1.4671;.0394,5.1271,.3295;-3.1001,-3.7575,.7071;-1.1009,1.3423,-1.3854;1.1025,-5.5785,-1.2256;-2.2931,5.4774,1.0959;-2.5685,-6.1691,.9366;-3.4346,1.6974,-.6122;-.4685,-7.0732,-.0226;-4.0237,3.7645,.6278; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2802,-.7549,1.3714;2.3972,2.574,.6474;-1.666,-1.6013,-.5528;1.2633,2.9572,-1.1216;-.7595,-1.0305,-1.5643;-3.12,-1.4238,-.728;1.2782,1.7846,-2.015;1.8214,4.2264,-1.6288;2.8397,-.6841,.6834;1.4737,-.1518,.7805;.5213,-1.0983,1.5524;1.4183,1.2328,1.4365;3.4324,-1.0899,1.962;2.942,-1.7699,-.2951;-1.288,-3.3441,-.397;-.4224,3.2179,-.5751;-.1016,-3.8255,-.9448;-.7239,4.3868,.1246;-2.1875,-4.1619,.2871;-1.3735,2.2396,-.8483;.1862,-5.182,-.8054;-2.0329,4.5763,.5538;-1.8825,-5.5127,.415;-2.6802,2.4484,-.4114;-.6992,-6.0197,-.1287;-3.0069,3.6095,.2865;1.1067,-.0617,-.241;.6892,-2.1399,1.2767;.6726,-1.0251,2.6324;.3876,1.5821,1.5148;1.8228,1.2137,2.4516;3.3589,-.2879,2.6979;4.4931,-1.3012,1.8082;2.9716,-1.9941,2.388;2.5079,-1.4573,-1.2467;2.4436,-2.6971,.0258;3.9967,-2.0037,-.4606;.575,-3.1634,-1.4671;.0394,5.1271,.3295;-3.1001,-3.7575,.7071;-1.1009,1.3423,-1.3854;1.1025,-5.5785,-1.2256;-2.2931,5.4774,1.0959;-2.5685,-6.1691,.9366;-3.4346,1.6974,-.6122;-.4685,-7.0732,-.0226;-4.0237,3.7645,.6278; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bensultap CONF349 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 32 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 756 A 730 A 730 1160 756 113 113 3293.7534551032 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 -0.0707435429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.012897 0.000000 2.137247 5.948427 0.000000 5.144372 2.135944 5.448364 0.000000 2.994261 5.277227 1.473373 4.493280 0.000000 2.870504 6.950769 1.475171 6.209728 2.534936 0.000000 4.945932 2.993991 4.719198 1.474242 3.504287 5.594063 0.000000 6.590576 2.871124 6.876283 1.476395 5.856718 7.560023 2.531206 0.000000 4.177580 3.288274 4.761439 4.359222 4.257513 6.169045 3.976720 5.522416 0.000000 2.880449 2.881037 3.706343 3.650783 3.355234 4.999562 3.406255 5.009443 1.469307 0.000000 1.842835 4.221810 3.077234 4.914071 3.370299 4.308733 4.648674 6.337453 2.510342 1.548807 0.000000 3.352204 1.838383 4.637118 3.088968 4.344014 5.686706 3.498150 4.303554 2.502487 1.533130 2.500419 0.000000 4.761225 4.027879 5.707847 5.531074 5.478134 7.090899 5.359061 6.614556 1.466522 2.472306 2.939755 3.118907 0.000000 4.651278 4.478302 4.618309 5.084021 3.982273 6.087246 4.284965 6.244287 1.465215 2.435426 3.118356 3.786390 2.407786 0.000000 3.135484 7.049562 1.790124 6.836766 2.644771 2.674557 5.958799 8.276481 5.028058 4.382364 3.481054 5.624466 5.738369 4.514617 0.000000 4.506465 3.139985 4.977163 1.791174 4.375100 5.370790 2.649517 2.676279 5.239434 4.097302 4.903731 3.372765 6.312971 6.023008 6.621300 0.000000 4.022708 7.052152 2.747353 6.920920 2.937397 3.863360 5.875538 8.306601 4.601149 4.353691 3.749894 5.793730 5.331240 3.729738 1.392633 7.060393 0.000000 5.319901 3.647032 6.099493 2.746930 5.674581 6.342755 3.918883 3.094982 6.223040 5.085107 5.803045 4.032099 7.116519 7.177768 7.769000 1.395223 8.304945 0.000000 3.688674 8.156083 2.744768 8.035788 3.907974 3.065462 7.257480 9.492442 6.125767 5.452448 4.280704 6.589840 6.620107 5.689662 1.394876 7.636771 2.445749 8.674568 0.000000 3.728649 4.070232 3.863328 2.746276 3.403400 4.060148 2.932469 3.842431 5.352102 4.059288 4.527106 3.745367 6.486823 5.916518 5.602555 1.391493 6.197707 2.445183 6.552110 0.000000 5.146626 8.194837 4.039295 8.216282 4.324941 5.006091 7.154662 9.584960 5.430346 5.429208 4.727402 6.906115 5.911152 4.415561 2.391228 8.425112 1.393726 9.656868 2.805104 7.583808 0.000000 5.445834 4.862484 6.286648 4.036492 6.127342 6.231005 5.035437 4.443215 7.171593 5.890877 6.302555 4.885591 7.997383 8.108331 8.011982 2.390214 8.750163 1.390543 8.743600 2.803743 10.099320 0.000000 4.890185 9.152314 4.035120 9.164957 5.026776 4.422314 8.315343 10.618250 6.759194 6.335423 5.153564 7.578988 7.085395 6.147225 2.390662 8.907057 2.804861 9.971275 1.390712 7.870981 2.424474 10.091056 0.000000 3.924285 5.188138 4.177197 4.039088 4.137812 3.909935 4.322152 4.990813 6.440591 5.043480 5.165789 4.657278 7.450922 7.029738 5.957519 2.390896 6.804077 2.805623 6.665335 1.393588 8.160578 2.424524 8.043540 0.000000 5.505049 9.167433 4.542740 9.242398 5.191934 5.228913 8.268897 10.657731 6.453812 6.323042 5.341915 7.715746 6.763440 5.598786 2.752681 9.252526 2.416119 10.409580 2.416487 8.317901 1.394077 10.701365 1.397445 8.701326 0.000000 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2.403070 4.315854 3.099774 4.197936 5.135031 3.646063 4.350958 3.440983 2.173771 2.684008 1.091126 4.075593 4.586638 5.543527 2.774825 5.960807 3.321795 6.413422 3.019550 7.153844 3.968302 7.529904 3.724513 7.853013 4.140228 2.510449 3.741833 2.850888 0.000000 3.830194 2.331407 5.396487 4.015084 5.275581 6.441775 4.535736 5.072129 2.786129 2.186027 2.801324 1.092844 2.852539 4.207017 6.210074 4.268335 6.374303 4.687132 7.047263 4.707159 7.361456 5.456660 7.944868 5.477032 8.083301 5.809751 3.064243 3.729867 2.523405 1.753010 0.000000 4.847513 3.649649 6.127128 5.432442 5.973174 7.416358 5.553032 6.439240 2.117763 2.692349 3.165526 2.769387 1.090960 3.365785 6.364958 6.107512 6.144821 6.718927 7.182067 6.431055 6.803774 7.571596 7.744829 7.322949 7.570412 7.843957 3.709577 3.546385 2.786383 3.704765 2.162180 0.000000 5.815488 4.556011 6.602958 6.095033 6.247906 8.025329 5.871470 7.035995 2.092718 3.390257 3.985177 4.001701 1.092436 2.655072 6.515980 7.089759 5.921348 7.899663 7.424821 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3.395457 8.143398 3.395297 9.990852 2.151226 9.523449 2.148700 10.361209 1.083758 6.458772 7.582547 7.000943 5.000911 6.634329 8.672367 9.979506 9.230067 8.569917 9.161928 9.938973 8.575054 4.295858 7.578908 4.296850 10.816892 2.479587 10.044322 2.481411 11.424473 0.000000 C17H21NO4S4 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9512,-.9567,-1.506;2.9196,2.071,-.5167;-1.7877,-1.4486,.3982;3.1791,.6828,1.0857;-1.055,-.7685,1.4805;-1.8286,-2.9232,.3921;2.0501,.7598,2.0306;4.5333,.9804,1.5928;-.2326,2.9905,-.3417;.0822,1.5835,-.6249;-1.0214,.8842,-1.4566;1.4216,1.406,-1.3494;-.582,3.7902,-1.5203;-1.26,3.1299,.6937;-3.4565,-.8013,.373;3.1632,-.9422,.3323;-3.7346,.3662,1.0795;4.2506,-1.3239,-.454;-4.4222,-1.4785,-.3717;2.0601,-1.7648,.5389;-5.035,.866,1.0411;4.2254,-2.5832,-1.0431;-5.714,-.9641,-.3969;2.054,-3.0239,-.0586;-6.018,.2046,.3065;3.1301,-3.4293,-.8457;.1462,1.0836,.3407;-2.0164,1.1685,-1.1126;-.9588,1.1554,-2.5135;1.6072,.3528,-1.5655;1.4335,1.9314,-2.3076;.1767,3.6908,-2.2979;-.6244,4.8432,-1.2325;-1.5584,3.5242,-1.9531;-.9884,2.54,1.5712;-2.2616,2.8174,.3618;-1.3252,4.1788,.9935;-2.9616,.8677,1.6451;5.0921,-.6588,-.6033;-4.1745,-2.3817,-.9154;1.2315,-1.4315,1.1474;-5.2743,1.7717,1.5852;5.0594,-2.9043,-1.6553;-6.4827,-1.4758,-.9631;1.2033,-3.6782,.0883;-7.0268,.5995,.2797;3.1178,-4.4078,-1.3115; 0.2580744 0.1150241 0.0930424 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= 730 RedAO= T EigKep= 1.16D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 749 749 749 749 749 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20387788455 -2609.20387788451 0.000000000036 -2609.20387788 2 2.602709094749e+03 -1.274265927454e+04 4.237056846623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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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2.86664 2.86857 2.87583 2.88609 2.88973 2.89875 2.90363 2.91208 2.91975 2.92357 2.93403 2.94225 2.94737 2.97212 2.98277 2.98424 3.00128 3.00497 3.02516 3.04127 3.07260 3.07656 3.08141 3.09970 3.12258 3.16001 3.17069 3.17610 3.18196 3.20642 3.23463 3.25818 3.28327 3.34517 3.35098 3.37350 3.37885 3.38177 3.45351 3.46487 3.50187 3.51941 3.52701 3.54080 3.56069 3.57268 3.58146 3.60998 3.63778 3.64251 3.72668 3.74891 3.76339 3.78315 3.79342 3.80391 3.81886 3.83460 3.85653 3.98616 3.99189 4.03434 4.03565 4.07891 4.13702 4.14162 4.15197 4.15370 4.16956 4.30101 4.82842 4.82995 4.86619 4.89902 5.02573 5.04068 5.06490 5.07873 5.10435 5.11543 5.13067 5.13943 5.15607 5.17685 5.27947 5.30438 7.95455 7.99873 8.15562 8.20916 17.33821 17.34223 17.35701 17.40024 17.41545 17.41972 17.43861 17.46760 17.49137 17.49509 17.55299 17.56851 23.57509 23.58616 23.82344 23.87739 23.88547 23.94163 23.94534 23.95628 23.96843 23.97479 23.97807 24.05705 24.06180 24.08304 24.08466 24.18041 24.18223 35.55969 49.87537 49.89108 49.90933 49.92846 189.14396 189.19701 189.27422 189.34207 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 S S S S O O O O N 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 0.405764 0.276658 -0.537172 -0.111362 -0.104421 -0.173394 -0.151713 -0.215938 0.345349 -0.142143 -1.300690 -0.853877 -0.359672 -0.249433 0.846031 0.789980 -0.431614 -0.115575 -0.025303 -0.302493 -0.324111 -0.227865 -0.250394 -0.361129 -0.191422 -0.392883 0.185196 0.297668 0.277996 0.250717 0.272881 0.174916 0.160849 0.151155 0.169026 0.152164 0.160241 0.201744 0.204873 0.201130 0.214021 0.179986 0.180422 0.180874 0.184797 0.179705 0.178461 -0.00000 -9.8461 1.3023 -11.1494 14.9315 -161.4169 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801 16.1367 -3.9019 -12.2347 -31.0844 -21.0884 -0.4801 -313.5226 11.6664 -37.2349 12.2472 -58.6059 -102.8279 -21.0232 12.9652 -41.8512 -26.3631 -9141.8535 -4058.4881 -1415.0804 -350.2492 -348.2393 -225.8375 72.6660 -51.1805 -42.5081 -2337.6577 -2076.1682 -884.4671 153.7788 -79.1688 -48.9716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Bensultap CONF349water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.2038779 RMSD=8.484e-10 Dipole=-0.6042712,-3.6889054,4.5317607 Quadrupole=-10.1976261,19.8623151,-9.664689,-21.2898643,3.6753352,11.6132672 PG=C01 [X(C17H21N1O4S4)] 0 -1.2801793421 -0.7549431568 1.3714383871 0 2.3971880037 2.5740120013 0.6474457571 0 -1.6660354189 -1.6013304707 -0.5527678201 0 1.2632622261 2.9572094495 -1.1216295178 0 -0.7594815331 -1.0305369255 -1.5642931553 0 -3.1199618548 -1.4237864177 -0.728000349 0 1.2781736097 1.784575919 -2.0149934449 0 1.8214310125 4.2264469947 -1.6288044268 0 2.8397407017 -0.6841470982 0.6833795265 0 1.4737244834 -0.1517688923 0.7805209219 0 0.5213199025 -1.0982930915 1.5524158981 0 1.4183109354 1.2328164413 1.4365249648 0 3.4323925121 -1.0898861712 1.9619830141 0 2.9419970944 -1.7699448975 -0.2951094677 0 -1.2880497072 -3.3441427432 -0.3969628683 0 -0.4224465251 3.2179164886 -0.5750739649 0 -0.1016201014 -3.8254860985 -0.9447962267 0 -0.7239246725 4.3867769472 0.1245852121 0 -2.1875173081 -4.1618848976 0.2870949797 0 -1.3734549367 2.2395518898 -0.8482731528 0 0.186182189 -5.1820266725 -0.8053663034 0 -2.0329249937 4.576279234 0.5537889626 0 -1.8825173471 -5.5127011503 0.4149660293 0 -2.6802018264 2.4484161774 -0.4113790661 0 -0.6992075868 -6.0196914073 -0.1287171269 0 -3.0068545818 3.6095350502 0.286451119 0 1.1066926891 -0.0617141464 -0.2410347939 0 0.6892412045 -2.1399237611 1.2766507868 0 0.6725513925 -1.0250626063 2.6323981716 0 0.3875757171 1.5821167133 1.514825403 0 1.8227602572 1.2136649197 2.4515924052 0 3.3588587082 -0.2879134666 2.6979354754 0 4.4931042619 -1.3011813013 1.808157586 0 2.9715711574 -1.9941366556 2.3879903641 0 2.5079342269 -1.4573176068 -1.2467329355 0 2.4436009391 -2.6971213944 0.0257907593 0 3.9966686108 -2.003699033 -0.4606371162 0 0.5749750184 -3.1633632947 -1.4671126564 0 0.039359868 5.1271074308 0.3294590813 0 -3.1001330471 -3.7575257895 0.7070964579 0 -1.100891363 1.3422595339 -1.3853888165 0 1.1025187699 -5.5785230805 -1.225634068 0 -2.2930534137 5.477372702 1.0958833163 0 -2.5684693725 -6.1690663154 0.9365584092 0 -3.4346006448 1.6974035335 -0.6121995174 0 -0.4684996239 -7.0732316933 -0.0226350274 0 -4.023723248 3.764477226 0.6277762707 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2802,-.7549,1.3714;2.3972,2.574,.6474;-1.666,-1.6013,-.5528;1.2633,2.9572,-1.1216;-.7595,-1.0305,-1.5643;-3.12,-1.4238,-.728;1.2782,1.7846,-2.015;1.8214,4.2264,-1.6288;2.8397,-.6841,.6834;1.4737,-.1518,.7805;.5213,-1.0983,1.5524;1.4183,1.2328,1.4365;3.4324,-1.0899,1.962;2.942,-1.7699,-.2951;-1.288,-3.3441,-.397;-.4224,3.2179,-.5751;-.1016,-3.8255,-.9448;-.7239,4.3868,.1246;-2.1875,-4.1619,.2871;-1.3735,2.2396,-.8483;.1862,-5.182,-.8054;-2.0329,4.5763,.5538;-1.8825,-5.5127,.415;-2.6802,2.4484,-.4114;-.6992,-6.0197,-.1287;-3.0069,3.6095,.2865;1.1067,-.0617,-.241;.6892,-2.1399,1.2767;.6726,-1.0251,2.6324;.3876,1.5821,1.5148;1.8228,1.2137,2.4516;3.3589,-.2879,2.6979;4.4931,-1.3012,1.8082;2.9716,-1.9941,2.388;2.5079,-1.4573,-1.2467;2.4436,-2.6971,.0258;3.9967,-2.0037,-.4606;.575,-3.1634,-1.4671;.0394,5.1271,.3295;-3.1001,-3.7575,.7071;-1.1009,1.3423,-1.3854;1.1025,-5.5785,-1.2256;-2.2931,5.4774,1.0959;-2.5685,-6.1691,.9366;-3.4346,1.6974,-.6122;-.4685,-7.0732,-.0226;-4.0237,3.7645,.6278; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bensultap CONF349 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 32 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 756 A 730 A 730 1160 756 113 113 3293.7534551032 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 -0.0707435429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.012897 0.000000 2.137247 5.948427 0.000000 5.144372 2.135944 5.448364 0.000000 2.994261 5.277227 1.473373 4.493280 0.000000 2.870504 6.950769 1.475171 6.209728 2.534936 0.000000 4.945932 2.993991 4.719198 1.474242 3.504287 5.594063 0.000000 6.590576 2.871124 6.876283 1.476395 5.856718 7.560023 2.531206 0.000000 4.177580 3.288274 4.761439 4.359222 4.257513 6.169045 3.976720 5.522416 0.000000 2.880449 2.881037 3.706343 3.650783 3.355234 4.999562 3.406255 5.009443 1.469307 0.000000 1.842835 4.221810 3.077234 4.914071 3.370299 4.308733 4.648674 6.337453 2.510342 1.548807 0.000000 3.352204 1.838383 4.637118 3.088968 4.344014 5.686706 3.498150 4.303554 2.502487 1.533130 2.500419 0.000000 4.761225 4.027879 5.707847 5.531074 5.478134 7.090899 5.359061 6.614556 1.466522 2.472306 2.939755 3.118907 0.000000 4.651278 4.478302 4.618309 5.084021 3.982273 6.087246 4.284965 6.244287 1.465215 2.435426 3.118356 3.786390 2.407786 0.000000 3.135484 7.049562 1.790124 6.836766 2.644771 2.674557 5.958799 8.276481 5.028058 4.382364 3.481054 5.624466 5.738369 4.514617 0.000000 4.506465 3.139985 4.977163 1.791174 4.375100 5.370790 2.649517 2.676279 5.239434 4.097302 4.903731 3.372765 6.312971 6.023008 6.621300 0.000000 4.022708 7.052152 2.747353 6.920920 2.937397 3.863360 5.875538 8.306601 4.601149 4.353691 3.749894 5.793730 5.331240 3.729738 1.392633 7.060393 0.000000 5.319901 3.647032 6.099493 2.746930 5.674581 6.342755 3.918883 3.094982 6.223040 5.085107 5.803045 4.032099 7.116519 7.177768 7.769000 1.395223 8.304945 0.000000 3.688674 8.156083 2.744768 8.035788 3.907974 3.065462 7.257480 9.492442 6.125767 5.452448 4.280704 6.589840 6.620107 5.689662 1.394876 7.636771 2.445749 8.674568 0.000000 3.728649 4.070232 3.863328 2.746276 3.403400 4.060148 2.932469 3.842431 5.352102 4.059288 4.527106 3.745367 6.486823 5.916518 5.602555 1.391493 6.197707 2.445183 6.552110 0.000000 5.146626 8.194837 4.039295 8.216282 4.324941 5.006091 7.154662 9.584960 5.430346 5.429208 4.727402 6.906115 5.911152 4.415561 2.391228 8.425112 1.393726 9.656868 2.805104 7.583808 0.000000 5.445834 4.862484 6.286648 4.036492 6.127342 6.231005 5.035437 4.443215 7.171593 5.890877 6.302555 4.885591 7.997383 8.108331 8.011982 2.390214 8.750163 1.390543 8.743600 2.803743 10.099320 0.000000 4.890185 9.152314 4.035120 9.164957 5.026776 4.422314 8.315343 10.618250 6.759194 6.335423 5.153564 7.578988 7.085395 6.147225 2.390662 8.907057 2.804861 9.971275 1.390712 7.870981 2.424474 10.091056 0.000000 3.924285 5.188138 4.177197 4.039088 4.137812 3.909935 4.322152 4.990813 6.440591 5.043480 5.165789 4.657278 7.450922 7.029738 5.957519 2.390896 6.804077 2.805623 6.665335 1.393588 8.160578 2.424524 8.043540 0.000000 5.505049 9.167433 4.542740 9.242398 5.191934 5.228913 8.268897 10.657731 6.453812 6.323042 5.341915 7.715746 6.763440 5.598786 2.752681 9.252526 2.416119 10.409580 2.416487 8.317901 1.394077 10.701365 1.397445 8.701326 0.000000 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7.349145 6.359327 8.871699 7.767009 8.392982 7.278456 9.092860 4.147680 3.931331 3.918193 5.025417 3.724137 1.762081 0.000000 4.543827 4.922133 5.505429 6.304885 5.519948 6.865965 6.044215 7.493539 2.153869 2.867372 2.739425 3.705554 1.100685 2.692612 5.265249 6.889456 4.889357 7.713349 5.977381 6.875811 5.302694 8.460475 6.311521 7.714615 6.001127 8.459266 3.758165 2.542707 2.506857 4.497670 3.407903 1.776867 1.769592 0.000000 4.658106 4.455535 4.233716 4.588345 3.310437 5.651851 3.551395 5.737808 2.105522 2.623701 3.451198 3.952717 3.359388 1.091666 4.323391 5.558423 3.536829 6.817541 5.631570 5.375016 4.411212 7.763090 6.203503 6.547467 5.687792 7.644380 2.218697 3.184503 4.313135 4.621719 4.613157 4.201427 3.646592 3.703289 0.000000 4.410143 5.307867 4.292388 5.889077 3.945327 5.756980 5.060497 7.145669 2.154394 2.826499 2.929505 4.299512 2.703656 1.100469 3.810849 6.600223 2.948457 7.760451 4.864264 6.301162 3.458542 8.556893 5.176316 7.274684 4.576089 8.339624 2.967135 2.225511 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11.650785 0.000000 3.819732 6.030332 3.743394 4.890455 3.937563 3.139145 4.917893 5.920761 6.835032 5.426856 5.305732 5.288087 7.845444 7.265263 5.483721 3.374376 6.459233 3.888875 6.057657 2.144289 7.776499 3.407660 7.446452 1.083267 8.201810 2.155641 4.884220 5.941288 5.899825 4.375678 6.104152 7.813422 8.814655 7.979201 6.757856 7.366962 8.303306 6.358823 4.971719 5.622158 2.483978 8.596561 4.302191 8.064129 0.000000 6.520969 10.086153 5.626441 10.237995 6.243039 6.280448 9.245600 11.640717 7.229337 7.233529 6.257829 8.641738 7.413238 6.311147 3.836390 10.306068 3.396003 11.463800 3.395128 9.393006 2.148938 11.768211 2.150859 9.782869 1.083710 10.984548 7.189597 5.231256 6.703100 8.832424 8.946750 8.251710 7.828530 6.591086 6.472717 5.256712 6.769766 4.296793 12.215980 4.295568 8.548538 2.479810 12.731761 2.479403 9.277359 0.000000 5.339029 6.530367 5.978651 5.627106 6.201016 5.438106 6.246147 6.282627 8.179272 6.751463 6.720038 6.056329 8.996589 8.944429 7.685472 3.835984 8.686968 3.395457 8.143398 3.395297 9.990852 2.151226 9.523449 2.148700 10.361209 1.083758 6.458772 7.582547 7.000943 5.000911 6.634329 8.672367 9.979506 9.230067 8.569917 9.161928 9.938973 8.575054 4.295858 7.578908 4.296850 10.816892 2.479587 10.044322 2.481411 11.424473 0.000000 C17H21NO4S4 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9512,-.9567,-1.506;2.9196,2.071,-.5167;-1.7877,-1.4486,.3982;3.1791,.6828,1.0857;-1.055,-.7685,1.4805;-1.8286,-2.9232,.3921;2.0501,.7598,2.0306;4.5333,.9804,1.5928;-.2326,2.9905,-.3417;.0822,1.5835,-.6249;-1.0214,.8842,-1.4566;1.4216,1.406,-1.3494;-.582,3.7902,-1.5203;-1.26,3.1299,.6937;-3.4565,-.8013,.373;3.1632,-.9422,.3323;-3.7346,.3662,1.0795;4.2506,-1.3239,-.454;-4.4222,-1.4785,-.3717;2.0601,-1.7648,.5389;-5.035,.866,1.0411;4.2254,-2.5832,-1.0431;-5.714,-.9641,-.3969;2.054,-3.0239,-.0586;-6.018,.2046,.3065;3.1301,-3.4293,-.8457;.1462,1.0836,.3407;-2.0164,1.1685,-1.1126;-.9588,1.1554,-2.5135;1.6072,.3528,-1.5655;1.4335,1.9314,-2.3076;.1767,3.6908,-2.2979;-.6244,4.8432,-1.2325;-1.5584,3.5242,-1.9531;-.9884,2.54,1.5712;-2.2616,2.8174,.3618;-1.3252,4.1788,.9935;-2.9616,.8677,1.6451;5.0921,-.6588,-.6033;-4.1745,-2.3817,-.9154;1.2315,-1.4315,1.1474;-5.2743,1.7717,1.5852;5.0594,-2.9043,-1.6553;-6.4827,-1.4758,-.9631;1.2033,-3.6782,.0883;-7.0268,.5995,.2797;3.1178,-4.4078,-1.3115; 0.2580744 0.1150241 0.0930424 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= 730 RedAO= T EigKep= 1.16D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 749 749 749 749 749 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20387788457 -2609.20387788437 0.000000000198 -2609.20387788 2 2.602709094747e+03 -1.274265927454e+04 4.237056846625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.2108 386.14 0.0023 0.000 113 114 0.70101 -2609.08588196 2 Singlet-A 3.3347 371.80 0.0089 0.000 113 115 0.70109 3 Singlet-A 4.0550 305.76 0.0134 0.000 111 115 -0.24242 112 114 0.46441 112 115 -0.41802 4 Singlet-A 4.1677 297.49 0.0269 0.000 107 114 -0.14513 109 114 -0.10103 111 114 -0.36339 112 114 0.36494 112 115 0.37939 113 116 -0.13008 5 Singlet-A 4.3814 282.98 0.0015 0.000 112 114 0.10814 113 116 0.68677 6 Singlet-A 4.4507 278.57 0.0022 0.000 113 117 0.69192 7 Singlet-A 4.5797 270.73 0.0014 0.000 113 118 0.64626 113 119 -0.24040 8 Singlet-A 4.5935 269.91 0.0140 0.000 111 114 0.50655 111 115 -0.21497 112 114 0.10035 112 115 0.33665 113 118 0.15736 9 Singlet-A 4.6398 267.22 0.0074 0.000 111 114 -0.19050 111 115 -0.30031 112 114 -0.20907 113 118 0.16281 113 119 0.52700 10 Singlet-A 4.6575 266.20 0.0090 0.000 111 114 0.11410 111 115 0.48234 112 114 0.23077 113 118 0.13834 113 119 0.38913 PT20409.200S 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0.28468 0.28649 0.29010 0.29163 0.29374 0.29464 0.29915 0.30444 0.30537 0.30884 0.31228 0.31429 0.31626 0.32072 0.32285 0.32560 0.32618 0.33186 0.33343 0.33413 0.34028 0.34329 0.34547 0.35245 0.35527 0.35691 0.36462 0.37059 0.37143 0.37634 0.37898 0.38390 0.39215 0.39383 0.39631 0.40820 0.41155 0.42004 0.42361 0.42562 0.42966 0.43526 0.44158 0.44449 0.44615 0.45259 0.45933 0.46227 0.47148 0.47515 0.47906 0.48936 0.49593 0.49921 0.50410 0.51659 0.51903 0.52501 0.52896 0.53597 0.54056 0.54947 0.55039 0.55288 0.55530 0.56065 0.56100 0.56495 0.57265 0.57448 0.58021 0.58169 0.59131 0.59534 0.59810 0.60720 0.60876 0.61572 0.61720 0.62130 0.62673 0.63364 0.64053 0.64595 0.65132 0.65903 0.66048 0.67227 0.67411 0.67824 0.68188 0.68798 0.68981 0.69612 0.70033 0.70225 0.70437 0.70799 0.71358 0.71491 0.72413 0.72780 0.73060 0.73469 0.73836 0.74106 0.74684 0.74871 0.75468 0.76227 0.77104 0.77273 0.78044 0.78852 0.79147 0.79674 0.80283 0.80513 0.80878 0.81915 0.82036 0.82400 0.82935 0.83374 0.83689 0.84043 0.84323 0.84971 0.85477 0.85804 0.86450 0.86918 0.87469 0.87600 0.88577 0.89250 0.89871 0.90016 0.90713 0.91903 0.92493 0.93112 0.94075 0.94445 0.95297 0.95731 0.96774 0.97654 0.98007 0.98395 0.99314 0.99678 1.00079 1.01341 1.01647 1.01870 1.02476 1.03509 1.03862 1.04233 1.04787 1.05231 1.05813 1.06153 1.06905 1.07690 1.08320 1.09234 1.09885 1.10514 1.10999 1.11764 1.12268 1.12727 1.13210 1.13936 1.15737 1.16428 1.17079 1.17887 1.18275 1.18524 1.19524 1.19945 1.20728 1.21708 1.22661 1.23615 1.25303 1.25744 1.26495 1.26860 1.27993 1.28666 1.30782 1.32245 1.32450 1.33815 1.35287 1.37147 1.38578 1.39330 1.41193 1.42546 1.44622 1.48261 1.48934 1.49406 1.50470 1.51037 1.51293 1.51889 1.52363 1.52775 1.53700 1.55039 1.55817 1.56196 1.56251 1.56539 1.57054 1.57206 1.58787 1.59842 1.60257 1.61081 1.62170 1.62524 1.63445 1.63657 1.64351 1.64538 1.64997 1.65328 1.65869 1.66260 1.66902 1.67446 1.68589 1.69138 1.70445 1.71761 1.72017 1.72290 1.73234 1.73759 1.74547 1.74900 1.75211 1.75753 1.76456 1.76740 1.77206 1.78232 1.79393 1.80478 1.81106 1.81451 1.82541 1.83181 1.83825 1.84565 1.85918 1.86175 1.87733 1.88241 1.89272 1.90904 1.91036 1.91956 1.92047 1.92617 1.92935 1.93121 1.93572 1.94273 1.94893 1.95696 1.96465 1.97037 1.97380 1.97455 1.98522 1.99290 1.99851 2.01220 2.02144 2.03035 2.04226 2.04585 2.04718 2.05669 2.06509 2.06968 2.08684 2.08903 2.09209 2.10370 2.10537 2.12823 2.13685 2.15273 2.17447 2.19538 2.20870 2.22143 2.24798 2.28592 2.29029 2.30088 2.31614 2.32378 2.32498 2.33318 2.33858 2.34539 2.36931 2.39183 2.39959 2.40581 2.40758 2.42280 2.44414 2.46424 2.46841 2.48731 2.50729 2.51055 2.51537 2.53650 2.54667 2.56218 2.58103 2.60018 2.60649 2.61780 2.61892 2.63140 2.65247 2.65637 2.66193 2.67312 2.67751 2.68114 2.69258 2.70530 2.71991 2.72080 2.73206 2.74165 2.74263 2.74538 2.75798 2.76125 2.76267 2.77184 2.77535 2.78461 2.79183 2.80070 2.80164 2.80666 2.81406 2.81841 2.82139 2.82473 2.82624 2.83054 2.83952 2.84254 2.84639 2.85102 2.85734 2.86302 2.86664 2.86857 2.87583 2.88609 2.88973 2.89875 2.90363 2.91208 2.91975 2.92357 2.93403 2.94225 2.94737 2.97212 2.98277 2.98424 3.00128 3.00497 3.02516 3.04127 3.07260 3.07656 3.08141 3.09970 3.12258 3.16001 3.17069 3.17610 3.18196 3.20642 3.23463 3.25818 3.28327 3.34517 3.35098 3.37350 3.37885 3.38177 3.45351 3.46487 3.50187 3.51941 3.52701 3.54080 3.56069 3.57268 3.58146 3.60998 3.63778 3.64251 3.72668 3.74891 3.76339 3.78315 3.79342 3.80391 3.81886 3.83460 3.85653 3.98616 3.99189 4.03434 4.03565 4.07891 4.13702 4.14162 4.15197 4.15370 4.16956 4.30101 4.82842 4.82995 4.86619 4.89902 5.02573 5.04068 5.06490 5.07873 5.10435 5.11543 5.13067 5.13943 5.15607 5.17685 5.27947 5.30438 7.95455 7.99873 8.15562 8.20916 17.33821 17.34223 17.35701 17.40024 17.41545 17.41972 17.43861 17.46760 17.49137 17.49509 17.55299 17.56851 23.57509 23.58616 23.82344 23.87739 23.88547 23.94163 23.94534 23.95628 23.96843 23.97479 23.97807 24.05705 24.06180 24.08304 24.08466 24.18041 24.18223 35.55969 49.87537 49.89108 49.90933 49.92846 189.14396 189.19701 189.27422 189.34207 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 S S S S O O O O N 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 0.405764 0.276658 -0.537172 -0.111362 -0.104421 -0.173394 -0.151713 -0.215938 0.345349 -0.142143 -1.300690 -0.853877 -0.359672 -0.249433 0.846031 0.789980 -0.431614 -0.115574 -0.025303 -0.302493 -0.324111 -0.227865 -0.250394 -0.361129 -0.191422 -0.392883 0.185196 0.297668 0.277996 0.250717 0.272881 0.174916 0.160849 0.151155 0.169026 0.152164 0.160241 0.201744 0.204873 0.201130 0.214021 0.179986 0.180422 0.180874 0.184797 0.179705 0.178461 -0.00000 -9.8461 1.3023 -11.1494 14.9315 -161.4169 -181.4555 -189.7883 -31.0844 -21.0884 -0.4801 16.1367 -3.9019 -12.2347 -31.0844 -21.0884 -0.4801 -313.5226 11.6664 -37.2349 12.2472 -58.6059 -102.8279 -21.0232 12.9652 -41.8512 -26.3631 -9141.8535 -4058.4881 -1415.0804 -350.2492 -348.2393 -225.8375 72.6660 -51.1805 -42.5081 -2337.6577 -2076.1682 -884.4671 153.7788 -79.1688 -48.9716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Electronicspectrum Bensultap CONF349 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.2038779 RMSD=3.394e-10 PG=C01 [X(C17H21N1O4S4)] 0 -1.2801793421 -0.7549431568 1.3714383871 0 2.3971880037 2.5740120013 0.6474457571 0 -1.6660354189 -1.6013304707 -0.5527678201 0 1.2632622261 2.9572094495 -1.1216295178 0 -0.7594815331 -1.0305369255 -1.5642931553 0 -3.1199618548 -1.4237864177 -0.728000349 0 1.2781736097 1.784575919 -2.0149934449 0 1.8214310125 4.2264469947 -1.6288044268 0 2.8397407017 -0.6841470982 0.6833795265 0 1.4737244834 -0.1517688923 0.7805209219 0 0.5213199025 -1.0982930915 1.5524158981 0 1.4183109354 1.2328164413 1.4365249648 0 3.4323925121 -1.0898861712 1.9619830141 0 2.9419970944 -1.7699448975 -0.2951094677 0 -1.2880497072 -3.3441427432 -0.3969628683 0 -0.4224465251 3.2179164886 -0.5750739649 0 -0.1016201014 -3.8254860985 -0.9447962267 0 -0.7239246725 4.3867769472 0.1245852121 0 -2.1875173081 -4.1618848976 0.2870949797 0 -1.3734549367 2.2395518898 -0.8482731528 0 0.186182189 -5.1820266725 -0.8053663034 0 -2.0329249937 4.576279234 0.5537889626 0 -1.8825173471 -5.5127011503 0.4149660293 0 -2.6802018264 2.4484161774 -0.4113790661 0 -0.6992075868 -6.0196914073 -0.1287171269 0 -3.0068545818 3.6095350502 0.286451119 0 1.1066926891 -0.0617141464 -0.2410347939 0 0.6892412045 -2.1399237611 1.2766507868 0 0.6725513925 -1.0250626063 2.6323981716 0 0.3875757171 1.5821167133 1.514825403 0 1.8227602572 1.2136649197 2.4515924052 0 3.3588587082 -0.2879134666 2.6979354754 0 4.4931042619 -1.3011813013 1.808157586 0 2.9715711574 -1.9941366556 2.3879903641 0 2.5079342269 -1.4573176068 -1.2467329355 0 2.4436009391 -2.6971213944 0.0257907593 0 3.9966686108 -2.003699033 -0.4606371162 0 0.5749750184 -3.1633632947 -1.4671126564 0 0.039359868 5.1271074308 0.3294590813 0 -3.1001330471 -3.7575257895 0.7070964579 0 -1.100891363 1.3422595339 -1.3853888165 0 1.1025187699 -5.5785230805 -1.225634068 0 -2.2930534137 5.477372702 1.0958833163 0 -2.5684693725 -6.1690663154 0.9365584092 0 -3.4346006448 1.6974035335 -0.6121995174 0 -0.4684996239 -7.0732316933 -0.0226350274 0 -4.023723248 3.764477226 0.6277762707 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2802,-.7549,1.3714;2.3972,2.574,.6474;-1.666,-1.6013,-.5528;1.2633,2.9572,-1.1216;-.7595,-1.0305,-1.5643;-3.12,-1.4238,-.728;1.2782,1.7846,-2.015;1.8214,4.2264,-1.6288;2.8397,-.6841,.6834;1.4737,-.1518,.7805;.5213,-1.0983,1.5524;1.4183,1.2328,1.4365;3.4324,-1.0899,1.962;2.942,-1.7699,-.2951;-1.288,-3.3441,-.397;-.4224,3.2179,-.5751;-.1016,-3.8255,-.9448;-.7239,4.3868,.1246;-2.1875,-4.1619,.2871;-1.3735,2.2396,-.8483;.1862,-5.182,-.8054;-2.0329,4.5763,.5538;-1.8825,-5.5127,.415;-2.6802,2.4484,-.4114;-.6992,-6.0197,-.1287;-3.0069,3.6095,.2865;1.1067,-.0617,-.241;.6892,-2.1399,1.2767;.6726,-1.0251,2.6324;.3876,1.5821,1.5148;1.8228,1.2137,2.4516;3.3589,-.2879,2.6979;4.4931,-1.3012,1.8082;2.9716,-1.9941,2.388;2.5079,-1.4573,-1.2467;2.4436,-2.6971,.0258;3.9967,-2.0037,-.4606;.575,-3.1634,-1.4671;.0394,5.1271,.3295;-3.1001,-3.7575,.7071;-1.1009,1.3423,-1.3854;1.1025,-5.5785,-1.2256;-2.2931,5.4774,1.0959;-2.5685,-6.1691,.9366;-3.4346,1.6974,-.6122;-.4685,-7.0732,-.0226;-4.0237,3.7645,.6278; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bensultap CONF349 water Redundant internal coordinates found in file. 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9512,-.9567,-1.506;2.9196,2.071,-.5167;-1.7877,-1.4486,.3982;3.1791,.6828,1.0857;-1.055,-.7685,1.4805;-1.8286,-2.9232,.3921;2.0501,.7598,2.0306;4.5333,.9804,1.5928;-.2326,2.9905,-.3417;.0822,1.5835,-.6249;-1.0214,.8842,-1.4566;1.4216,1.406,-1.3494;-.582,3.7902,-1.5203;-1.26,3.1299,.6937;-3.4565,-.8013,.373;3.1632,-.9422,.3323;-3.7346,.3662,1.0795;4.2506,-1.3239,-.454;-4.4222,-1.4785,-.3717;2.0601,-1.7648,.5389;-5.035,.866,1.0411;4.2254,-2.5832,-1.0431;-5.714,-.9641,-.3969;2.054,-3.0239,-.0586;-6.018,.2046,.3065;3.1301,-3.4293,-.8457;.1462,1.0836,.3407;-2.0164,1.1685,-1.1126;-.9588,1.1554,-2.5135;1.6072,.3528,-1.5655;1.4335,1.9314,-2.3076;.1767,3.6908,-2.2979;-.6244,4.8432,-1.2325;-1.5584,3.5242,-1.9531;-.9884,2.54,1.5712;-2.2616,2.8174,.3618;-1.3252,4.1788,.9935;-2.9616,.8677,1.6451;5.0921,-.6588,-.6033;-4.1745,-2.3817,-.9154;1.2315,-1.4315,1.1474;-5.2743,1.7717,1.5852;5.0594,-2.9043,-1.6553;-6.4827,-1.4758,-.9631;1.2033,-3.6782,.0883;-7.0268,.5995,.2797;3.1178,-4.4078,-1.3115; 0.2580744 0.1150241 0.0930424 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= 1235 RedAO= T EigKep= 1.06D-06 NBF= 1235 NBsUse= 1233 1.00D-06 EigRej= 9.06D-07 NBFU= 1233 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= 1351 1351 1351 1351 1351 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20990553692 -2609.37194792874 -0.162042391818 -2609.36253316935 0.009414759388 -2609.37741276681 -0.014879597466 -2609.37776119777 -0.000348430962 -2609.37779209741 -0.000030899640 -2609.37779430492 -0.000002207509 -2609.37779443514 -0.000000130212 -2609.37779445235 -0.000000017217 -2609.37779445301 -0.000000000654 -2609.37779445370 -0.000000000695 -2609.37779445354 0.000000000158 -2609.37779445315 0.000000000389 -2609.37779445 13 2.602051006089e+03 -1.274344541104e+04 4.238327155220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7545853658 LenY= 7543917386 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. PT24407.400S 2024-08-23T05:39:43.000 -89.05963 -89.05790 -88.88191 -88.88000 -19.14375 -19.14338 -19.14154 -19.14127 -14.31074 -10.22364 -10.22219 -10.21312 -10.21098 -10.21079 -10.19957 -10.19888 -10.19883 -10.19635 -10.19117 -10.19032 -10.18929 -10.18874 -10.18860 -10.18727 -10.17814 -10.17688 -8.11749 -8.11580 -7.96643 -7.96446 -6.08047 -6.07981 -6.07922 -6.07875 -6.07810 -6.07755 -5.93043 -5.92856 -5.92655 -5.92456 -5.92053 -5.91853 -1.12016 -1.11762 -1.02172 -1.01878 -0.92681 -0.88339 -0.88239 -0.82676 -0.80943 -0.78708 -0.77844 -0.76900 -0.76794 -0.73871 -0.70209 -0.69534 -0.67505 -0.64530 -0.64035 -0.62677 -0.62588 -0.59507 -0.59142 -0.56897 -0.54494 -0.54398 -0.51143 -0.50031 -0.49700 -0.49109 -0.49000 -0.48867 -0.48347 -0.46775 -0.46679 -0.46367 -0.45801 -0.45655 -0.45472 -0.44245 -0.44109 -0.43405 -0.42805 -0.41680 -0.39636 -0.39350 -0.38854 -0.38505 -0.38353 -0.38096 -0.37002 -0.36692 -0.36608 -0.36408 -0.36080 -0.35934 -0.35623 -0.34844 -0.34657 -0.34579 -0.33499 -0.33262 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0.64293 0.64868 0.65445 0.65711 0.65851 0.66060 0.66626 0.66953 0.67331 0.67728 0.68150 0.68349 0.68660 0.68989 0.69594 0.69807 0.70155 0.70450 0.70688 0.70818 0.71200 0.71726 0.71996 0.72922 0.73184 0.73936 0.74138 0.74408 0.74832 0.75126 0.75545 0.75697 0.76097 0.76613 0.76829 0.77305 0.78021 0.78481 0.78610 0.78890 0.79419 0.79797 0.80175 0.80847 0.81151 0.81549 0.81994 0.82547 0.82778 0.83091 0.83381 0.83994 0.84471 0.85009 0.85425 0.86279 0.86424 0.86883 0.87448 0.87727 0.88525 0.88797 0.89222 0.90362 0.90464 0.91504 0.91572 0.92597 0.93181 0.93308 0.93924 0.94609 0.94874 0.95752 0.95999 0.96265 0.97085 0.97434 0.97957 0.98362 0.98875 0.98955 0.99379 1.00170 1.00998 1.01423 1.01718 1.02174 1.02587 1.02706 1.03456 1.03579 1.04420 1.04805 1.05374 1.06135 1.06801 1.07020 1.07423 1.07687 1.07983 1.08290 1.08592 1.08801 1.09237 1.09517 1.10187 1.10508 1.10924 1.11037 1.11461 1.11661 1.12114 1.12319 1.12673 1.12901 1.13188 1.13390 1.14115 1.14348 1.14543 1.15039 1.15152 1.15821 1.15977 1.16553 1.16799 1.17277 1.17413 1.17784 1.17880 1.18022 1.18505 1.18997 1.19403 1.19870 1.20204 1.20563 1.20797 1.21081 1.21355 1.21893 1.22186 1.22576 1.22626 1.22831 1.23250 1.23700 1.24386 1.24744 1.25025 1.25181 1.25424 1.25690 1.26048 1.26526 1.26702 1.27078 1.27308 1.27707 1.27868 1.28217 1.28775 1.28895 1.29102 1.29469 1.29777 1.30039 1.31141 1.31172 1.31868 1.32390 1.32668 1.33018 1.33182 1.33894 1.34111 1.34350 1.35163 1.35549 1.35977 1.36283 1.36617 1.36791 1.37019 1.37330 1.37524 1.37784 1.38230 1.38614 1.39451 1.39886 1.40157 1.40379 1.41204 1.41414 1.41619 1.42116 1.42323 1.42484 1.42739 1.43138 1.43845 1.44240 1.44623 1.45209 1.45688 1.46235 1.46887 1.47041 1.47535 1.47858 1.48359 1.49275 1.49351 1.49593 1.50284 1.50952 1.51123 1.51297 1.52274 1.52857 1.53112 1.53540 1.54119 1.54363 1.55151 1.55442 1.56106 1.56700 1.57451 1.58466 1.58844 1.60005 1.60721 1.60853 1.61208 1.61417 1.62230 1.62773 1.63559 1.63916 1.64350 1.64779 1.65557 1.66010 1.66853 1.67812 1.67956 1.68642 1.69362 1.69886 1.70608 1.71720 1.71838 1.73078 1.74024 1.75228 1.75547 1.75834 1.77272 1.77409 1.78323 1.78949 1.79449 1.80391 1.81553 1.82358 1.83156 1.84586 1.85233 1.85606 1.86056 1.87047 1.87267 1.88158 1.89080 1.89377 1.89928 1.90795 1.90908 1.91429 1.92155 1.92594 1.93665 1.93936 1.94821 1.95488 1.96077 1.96550 1.97058 1.97289 1.98745 1.99202 1.99623 1.99829 2.01117 2.01380 2.01817 2.02365 2.02563 2.03428 2.03527 2.04753 2.05315 2.05958 2.06370 2.06707 2.07115 2.08544 2.08929 2.10089 2.10781 2.11926 2.12277 2.13569 2.13659 2.15017 2.15161 2.15551 2.16231 2.17046 2.17400 2.17587 2.18046 2.18717 2.19274 2.20775 2.21727 2.22201 2.22966 2.23483 2.24344 2.24648 2.27371 2.28571 2.29424 2.30677 2.31139 2.31890 2.32237 2.34016 2.34865 2.36122 2.36659 2.37630 2.38758 2.40471 2.41173 2.41577 2.41862 2.42625 2.43453 2.43886 2.44936 2.45532 2.46386 2.47320 2.47910 2.48769 2.49583 2.49657 2.50759 2.51873 2.53577 2.53863 2.54772 2.55751 2.56770 2.57789 2.59301 2.59708 2.63629 2.63861 2.64228 2.65404 2.65772 2.66933 2.68508 2.69215 2.70319 2.70833 2.72359 2.73596 2.77947 2.78299 2.79211 2.79362 2.79799 2.80436 2.81028 2.81150 2.81615 2.81958 2.83208 2.84783 2.85066 2.85549 2.85682 2.86438 2.86739 2.87318 2.87903 2.88761 2.88978 2.89570 2.90479 2.90647 2.91617 2.92145 2.92685 2.93333 2.93581 2.93716 2.94851 2.96373 2.96831 2.97492 2.98203 2.99105 2.99801 3.00482 3.02077 3.03073 3.04470 3.05483 3.05656 3.06202 3.07441 3.08378 3.09251 3.09898 3.11379 3.11966 3.12275 3.13946 3.15053 3.16272 3.17165 3.17864 3.19148 3.19842 3.21087 3.21450 3.21688 3.22765 3.23268 3.23909 3.24277 3.24416 3.25304 3.25601 3.25719 3.25905 3.26666 3.26981 3.28087 3.28218 3.28572 3.29748 3.30447 3.31353 3.32042 3.33895 3.34783 3.35308 3.36056 3.36217 3.38017 3.38291 3.38850 3.39249 3.40710 3.40814 3.41207 3.41939 3.42290 3.42775 3.43488 3.43885 3.44962 3.45276 3.45647 3.46076 3.46618 3.47648 3.49802 3.50376 3.51389 3.51878 3.53295 3.53704 3.54266 3.55070 3.55303 3.56393 3.56645 3.56984 3.58251 3.58638 3.59265 3.59778 3.60585 3.60764 3.61090 3.61512 3.61882 3.62925 3.63875 3.64337 3.64606 3.64898 3.65201 3.66532 3.67454 3.68240 3.68812 3.69222 3.69939 3.71027 3.71836 3.71972 3.73852 3.74873 3.75808 3.76324 3.76746 3.77346 3.78266 3.78793 3.79190 3.79379 3.80725 3.81169 3.82332 3.83396 3.83924 3.84728 3.85069 3.86680 3.87184 3.88407 3.91158 3.91964 3.92137 3.94340 3.95000 3.95958 4.00230 4.03441 4.03617 4.05961 4.07440 4.07959 4.10353 4.13531 4.16469 4.16796 4.18034 4.18768 4.19071 4.19563 4.19709 4.23190 4.23875 4.24087 4.24903 4.26262 4.27149 4.27507 4.28223 4.31615 4.31779 4.32697 4.33193 4.33887 4.34066 4.34617 4.35688 4.35852 4.36877 4.37011 4.37774 4.38187 4.38832 4.41320 4.44265 4.44591 4.45801 4.46463 4.46652 4.47128 4.47432 4.47865 4.48110 4.48532 4.49081 4.51336 4.53307 4.53641 4.54252 4.55401 4.55893 4.56354 4.58011 4.58453 4.58957 4.60068 4.60318 4.60827 4.61464 4.61690 4.62394 4.63616 4.64617 4.64976 4.67149 4.69402 4.69986 4.71187 4.71291 4.71940 4.72232 4.72899 4.75842 4.76879 4.77077 4.78520 4.79450 4.80553 4.81337 4.82194 4.83076 4.83434 4.84863 4.86512 4.87676 4.88642 4.89044 4.90880 4.92130 4.94280 4.95794 4.96681 4.98510 4.98719 4.99587 4.99859 5.00275 5.00930 5.01429 5.02509 5.02992 5.03742 5.04203 5.04945 5.05781 5.06256 5.06676 5.06843 5.08284 5.09052 5.09534 5.11230 5.11775 5.14216 5.14383 5.15165 5.20640 5.21179 5.21503 5.23270 5.25420 5.25645 5.27157 5.28137 5.28885 5.30202 5.32057 5.33395 5.34661 5.36953 5.38386 5.39375 5.40452 5.44197 5.45510 5.46740 5.47838 5.50457 5.55461 5.63507 5.64196 5.65789 5.66325 5.67131 5.69599 5.71379 5.79991 5.80342 5.80804 5.81372 5.81864 5.83166 5.83729 5.84636 5.85138 5.87188 5.87609 5.87823 5.89854 5.90557 5.91613 5.91958 5.92658 5.92808 5.93556 5.93897 5.98082 5.98572 5.99855 6.18254 6.18652 6.34281 6.35693 6.58847 6.59131 6.68700 6.68861 7.08214 7.08762 7.09647 7.11721 7.13519 7.14376 7.14868 7.15984 7.19259 7.20738 7.21122 7.21813 7.22804 7.24523 7.26624 7.28255 7.29215 7.30381 7.30426 7.30845 7.31883 7.33518 7.34150 7.34881 7.36217 7.36626 7.37460 7.41231 7.42114 7.42622 7.43571 7.44107 7.44869 7.45401 7.47920 7.48262 7.50106 7.53858 7.54701 7.55976 7.62598 7.62851 7.63092 7.63332 7.63941 7.73055 7.76446 7.79782 7.84636 7.85106 7.85454 7.85688 7.86378 7.88242 7.88581 7.92483 7.93146 7.94529 7.94924 7.95182 7.95492 7.96373 7.97055 7.97124 7.99524 8.00408 8.05354 8.07835 8.12069 8.15969 8.25109 8.25305 8.26527 8.26860 8.28948 8.32073 8.37233 8.37429 8.40812 8.43197 8.43420 8.46614 8.51485 8.51778 8.61387 9.08474 9.10819 9.36039 9.36251 10.62926 10.65028 10.78677 11.29367 11.35712 14.33413 14.33871 14.33937 14.36187 14.36841 14.38959 14.40052 14.42269 14.43009 14.43965 14.44856 14.46090 14.47364 14.48573 14.50276 14.51726 14.64868 14.66203 14.74889 14.77377 17.51289 17.58289 17.64087 17.65166 17.86269 17.90597 17.95223 17.96078 17.98300 18.01248 18.17108 18.19565 23.93485 23.93523 24.16355 24.35496 24.37920 24.38759 24.49306 24.93357 24.93842 24.94889 24.95164 25.36843 25.37339 25.38707 25.38972 25.78883 25.79332 36.05090 50.06905 50.08591 50.14390 50.15783 189.40036 189.46118 190.03175 190.05870 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 S S S S O O O O N 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 -0.557776 -0.345333 1.114122 0.809484 -0.336009 -0.580214 -0.433260 -0.570804 -0.515065 0.907666 -0.727105 -0.850233 -0.270758 -0.201802 0.558064 0.552120 -0.065932 -0.623348 -0.427649 0.038325 -0.071109 -0.254818 -0.265675 0.199700 -0.425235 -0.495860 0.213355 0.254337 0.207076 0.243932 0.209360 0.164480 0.153680 0.156624 0.181708 0.184045 0.146670 0.194919 0.168870 0.170957 0.206190 0.162278 0.162934 0.163120 0.168518 0.163003 0.162443 -0.00000 -9.5134 1.3227 -10.8270 14.4734 -160.8302 -179.9855 -188.3099 -29.9463 -20.3810 -0.3628 15.5450 -3.6102 -11.9347 -29.9463 -20.3810 -0.3628 -298.9967 9.1661 -33.8701 12.7180 -56.0257 -98.3824 -19.4795 12.7562 -40.0571 -25.3605 -9107.8851 -4040.5506 -1405.6792 -326.6208 -326.6171 -206.9357 71.4306 -45.3818 -40.3691 -2329.3923 -2064.1052 -883.0598 150.5895 -74.8528 -44.6690 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Single Point Bensultap CONF349 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.3777945 RMSD=4.386e-09 Dipole=-0.5615002,-3.5669472,4.402983 Quadrupole=-9.7038443,19.1422719,-9.4384276,-20.5358771,3.503483,11.2382422 PG=C01 [X(C17H21N1O4S4)] 0 -1.2801793421 -0.7549431568 1.3714383871 0 2.3971880037 2.5740120013 0.6474457571 0 -1.6660354189 -1.6013304707 -0.5527678201 0 1.2632622261 2.9572094495 -1.1216295178 0 -0.7594815331 -1.0305369255 -1.5642931553 0 -3.1199618548 -1.4237864177 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