Gaussian 16 GINC-FLAMENCA ALCAMI Optimization saflufenacil CONF81 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 128 128 822 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C17H17ClF4N4O5S)] C1[X(C17H17ClF4N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 483.71731279999983 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1203,1.3863,2.0457;-4.3972,-.8291,-1.6782;1.7833,2.2936,2.4272;7.13,-.9925,.0429;6.6335,-.3252,-1.9303;7.2551,1.0953,-.4274;-3.7384,-1.5541,-2.7301;-5.2809,.2786,-1.9544;-2.0391,-1.9142,-.1667;2.2282,1.9129,-1.2126;2.8158,-.9022,2.2849;-5.125,-1.879,-.6834;-3.2046,-.0582,-.7255;2.5188,.4831,.5133;4.3088,1.0403,-.9126;-5.9491,-1.355,.4164;-5.4564,-1.8518,1.7694;-7.4181,-1.6807,.183;-4.8152,-3.2984,-.7165;1.158,.671,.869;-1.1826,.1536,.584;-2.1784,-.7176,-.119;.155,-.0613,.2723;2.9664,1.1997,-.5856;5.1029,.169,-.203;3.2898,-.3594,1.3221;.8187,1.6028,1.8346;4.6563,-.5088,.8639;-1.488,1.1017,1.5549;-.493,1.8249,2.1936;4.7644,1.796,-2.0808;6.5443,-.0154,-.6365;-5.8471,-.269,.4095;-4.3977,-1.6396,1.9145;-6.0087,-1.351,2.5646;-5.6103,-2.924,1.8952;-7.755,-1.2785,-.7711;-8.0324,-1.2455,.972;-7.5998,-2.7567,.1873;-4.1224,-3.5876,.0717;-4.3767,-3.5659,-1.6713;-5.7422,-3.8611,-.6059;-3.2452,.951,-.7274;.4122,-.8124,-.4624;5.2862,-1.183,1.4202;-.7331,2.5473,2.961;4.7477,1.1832,-2.98;5.7605,2.1935,-1.9238;4.0906,2.6315,-2.2264; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484917/Gau-2783111.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484917/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 saflufenacil CONF81 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 19 19 19 19 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 3 4 5 6 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 25 25 26 27 28 29 30 31 31 31 29 7 8 12 13 27 32 32 32 22 24 26 16 19 22 43 20 24 26 24 25 31 17 18 33 34 35 36 37 38 39 40 41 42 23 27 22 23 29 44 28 32 28 30 45 30 46 47 48 49 1.7282 1.4374 1.4437 1.6191 1.7099 1.3263 1.3263 1.3334 1.3351 1.2057 1.2028 1.2026 1.4708 1.4531 1.3623 1.01 1.4191 1.3862 1.3995 1.3907 1.3759 1.4641 1.5232 1.5227 1.0909 1.0895 1.0901 1.0905 1.0888 1.0905 1.0912 1.0886 1.0842 1.09 1.3777 1.3841 1.4983 1.3901 1.3909 1.0818 1.3405 1.5165 1.449 1.378 1.0774 1.386 1.0809 1.0883 1.0839 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 7 7 8 8 12 2 2 16 2 2 22 20 20 24 24 24 25 12 12 12 17 17 18 16 16 16 34 34 35 16 16 16 37 37 38 12 12 12 40 40 41 14 14 23 22 22 23 9 9 13 20 20 21 10 10 14 15 15 28 11 11 14 3 3 20 25 25 26 1 1 21 27 27 29 15 15 15 47 47 48 4 4 4 5 5 6 2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 8 12 13 12 13 13 16 19 19 22 43 43 24 26 26 25 31 31 17 18 33 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 27 27 23 29 29 13 21 21 21 44 44 14 15 15 28 32 32 14 28 28 20 30 30 26 45 45 21 30 30 29 46 46 47 48 49 48 49 49 5 6 25 6 25 25 121.8411 109.1772 108.3879 109.8751 100.8116 105.2802 118.6994 121.5736 118.976 123.7276 114.9204 120.9796 116.1012 117.5941 126.2608 120.5559 115.392 123.9694 111.5158 110.4685 107.3115 112.2405 107.465 107.5882 111.6594 109.5234 112.1805 107.8018 108.2611 107.2227 110.7186 110.3109 111.7723 108.1974 108.437 107.2689 112.254 110.3204 108.702 108.3407 109.3082 107.814 121.2827 119.9338 118.7833 116.3897 125.3044 118.234 123.3556 121.254 115.3526 121.4154 119.347 119.2343 121.4378 122.533 116.0291 122.5707 118.5675 118.8567 121.1446 125.3389 113.5077 118.9567 119.468 121.5751 120.9117 122.1856 116.9025 121.1875 117.4676 121.3171 118.6286 120.274 121.097 111.3349 111.0812 108.1666 109.898 108.2867 107.9547 107.2378 107.3084 111.2787 108.0414 111.6652 111.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 8 8 13 13 7 7 8 8 12 12 2 2 2 19 19 19 2 2 2 16 16 16 2 2 43 43 24 24 26 26 20 20 26 26 20 20 24 24 25 25 31 31 24 24 31 31 24 24 24 25 25 25 12 12 12 18 18 18 33 33 33 12 12 12 17 17 17 33 33 33 14 14 27 27 14 14 23 23 23 23 29 29 22 22 29 29 22 22 23 23 15 15 32 32 15 15 15 28 28 28 11 11 14 14 3 3 20 20 1 1 21 21 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 26 26 26 26 24 24 24 24 25 25 25 25 31 31 31 31 31 31 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 22 22 22 22 23 23 23 23 29 29 29 29 28 28 28 28 32 32 32 32 32 32 28 28 28 28 30 30 30 30 30 30 30 30 16 19 16 19 16 19 22 43 22 43 22 43 17 18 33 17 18 33 40 41 42 40 41 42 9 21 9 21 23 27 23 27 10 15 10 15 11 28 11 28 10 14 10 14 28 32 28 32 47 48 49 47 48 49 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 21 44 21 44 3 30 3 30 9 13 9 13 20 44 20 44 1 30 1 30 26 45 26 45 4 5 6 4 5 6 25 45 25 45 29 46 29 46 27 46 27 46 -175.5276 14.5039 -39.5007 150.5308 68.2896 -101.679 -56.2286 116.8086 174.7596 -12.2032 60.4937 -126.4691 -122.271 112.1791 -4.8331 47.9623 -77.5876 165.4001 99.6933 -21.243 -139.2628 -70.2483 168.8154 50.7956 -2.2394 175.5444 -174.8721 2.9118 85.371 -94.7639 -96.8883 82.9768 -1.631 178.4506 -179.1477 0.9339 -0.1368 178.8415 177.3469 -3.6749 -177.1469 2.7706 -0.3251 179.5923 -3.4874 177.3383 179.975 0.8007 -96.0023 141.1667 22.8593 80.6975 -42.1335 -160.4409 53.786 173.1154 -67.9498 178.3485 -62.3221 56.6127 -63.559 55.7704 174.7052 -57.2554 -176.9922 63.7537 177.605 57.8682 -61.3859 59.5856 -60.1512 -179.4053 -177.6785 1.6488 2.4549 -178.2177 -0.9905 179.1535 178.8779 -0.9781 48.8289 -129.0058 -128.0202 54.1451 -179.2703 1.4016 -2.1888 178.4831 -0.7912 177.2418 -177.5874 0.4456 0.4212 -179.4519 179.5933 -0.2799 -172.7925 -52.9973 67.7003 8.002 127.7972 -111.5052 -178.1423 1.7373 2.9297 -177.1906 179.4439 -0.7763 -0.7008 179.079 179.0675 -0.7104 0.964 -178.8139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 854 A 822 A 1319 854 3836.5568620073 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 822 RedAO= T EigKep= 1.21D-06 NBF= 822 NBsUse= 819 1.00D-06 EigRej= 6.20D-07 NBFU= 819 Berny optimization. local minimum Step number 43 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00139 0.00262 0.00315 0.00417 0.00467 0.00618 0.00813 0.00954 0.01054 0.01400 0.01436 0.01548 0.01599 0.01753 0.01800 0.02006 0.02066 0.02088 0.02204 0.02247 0.02266 0.02303 0.02318 0.02327 0.02335 0.02402 0.02461 0.02524 0.03832 0.03939 0.04385 0.04870 0.05129 0.05511 0.05604 0.05731 0.05736 0.06145 0.07384 0.07526 0.07851 0.07863 0.10779 0.11436 0.11911 0.12589 0.14998 0.15531 0.15800 0.15939 0.15971 0.15995 0.15998 0.16001 0.16005 0.16014 0.16044 0.16063 0.16121 0.16227 0.16323 0.16569 0.16811 0.17692 0.18353 0.19672 0.21591 0.22590 0.23470 0.23560 0.24391 0.24606 0.24824 0.24843 0.24911 0.24926 0.24974 0.24981 0.25022 0.25044 0.25123 0.25354 0.25549 0.25623 0.27444 0.29172 0.30009 0.30425 0.30904 0.31276 0.31486 0.32190 0.33183 0.34682 0.34734 0.34748 0.34751 0.34777 0.34834 0.34907 0.34963 0.35053 0.35233 0.35483 0.35555 0.35785 0.35855 0.35893 0.36072 0.36385 0.36995 0.37805 0.37897 0.39062 0.40403 0.42106 0.42820 0.43780 0.45523 0.45850 0.46248 0.47453 0.48260 0.48823 0.49085 0.50686 0.52202 0.53306 0.55885 0.56684 0.58141 0.58997 0.59752 0.62728 0.68970 0.93752 0.99237 1.00562 1.03505 1.05791 -3.82390076e-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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 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-3.13135 0.00787 0.01377 -3.13020 3.12143 -0.02716 -0.02621 3.10838 3.10663 -0.02784 0.00823 -3.12624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001596 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.577100e-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 R49 R50 1 2 2 2 2 3 4 5 6 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 25 25 26 27 28 29 30 31 31 31 29 7 8 12 13 27 32 32 32 22 24 26 16 19 22 43 20 24 26 24 25 31 17 18 33 34 35 36 37 38 39 40 41 42 23 27 22 23 29 44 28 32 28 30 45 30 46 47 48 49 1.7604 1.4482 1.4557 1.6345 1.7394 1.3416 1.3394 1.3526 1.3506 1.2167 1.2107 1.2119 1.4897 1.4712 1.37 1.0113 1.4334 1.4006 1.4204 1.405 1.3822 1.4782 1.5309 1.53 1.0914 1.0905 1.0925 1.0927 1.0911 1.0933 1.0935 1.0899 1.0868 1.0909 1.3827 1.3907 1.5081 1.3986 1.401 1.0824 1.3471 1.5218 1.4516 1.3823 1.0778 1.3922 1.0811 1.0868 1.0897 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 7 7 8 8 12 2 2 16 2 2 22 20 20 24 24 24 25 12 12 12 17 17 18 16 16 16 34 34 35 16 16 16 37 37 38 12 12 12 40 40 41 14 14 23 22 22 23 9 9 13 20 20 21 10 10 14 15 15 28 11 11 14 3 3 20 25 25 26 1 1 21 27 27 29 15 15 15 47 47 48 4 4 4 5 5 6 2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 8 12 13 12 13 13 16 19 19 22 43 43 24 26 26 25 31 31 17 18 33 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 27 27 23 29 29 13 21 21 21 44 44 14 15 15 28 32 32 14 28 28 20 30 30 26 45 45 21 30 30 29 46 46 47 48 49 48 49 49 5 6 25 6 25 25 121.9254 108.9072 108.5752 109.7067 100.1269 106.3155 117.6883 120.0524 119.4286 125.3117 113.2299 121.4038 116.5335 117.2704 126.0559 120.5956 116.0898 123.1701 111.7461 109.7567 106.0702 112.7753 108.4025 107.7792 111.5472 109.4162 111.472 108.37 108.1641 107.7467 110.3588 110.0107 111.3201 108.7435 108.6601 107.6668 111.789 109.2455 107.6664 109.0918 110.4945 108.4852 121.3582 119.9496 118.6857 115.3244 126.6294 117.9762 123.062 120.7859 116.13 121.5966 119.7445 118.6589 121.927 122.465 115.6056 123.1095 117.8371 119.0507 121.0922 125.2664 113.641 119.1598 119.1127 121.7266 120.854 121.8511 117.2948 122.1017 116.5166 121.3335 118.6385 119.8871 121.4731 110.0493 110.3533 107.2958 110.0055 109.628 109.4634 107.2701 107.3864 111.6172 107.4643 111.3306 111.5377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 7 7 8 8 13 13 7 7 8 8 12 12 2 2 2 19 19 19 2 2 2 16 16 16 2 2 43 43 24 24 26 26 20 20 26 26 20 20 24 24 25 25 31 31 24 24 31 31 24 24 24 25 25 25 12 12 12 18 18 18 33 33 33 12 12 12 17 17 17 33 33 33 14 14 27 27 14 14 23 23 23 23 29 29 22 22 29 29 22 22 23 23 15 15 32 32 15 15 15 28 28 28 11 11 14 14 3 3 20 20 1 1 21 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 26 26 26 26 24 24 24 24 25 25 25 25 31 31 31 31 31 31 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 22 22 22 22 23 23 23 23 29 29 29 29 28 28 28 28 32 32 32 32 32 32 28 28 28 28 30 30 30 30 30 30 30 16 19 16 19 16 19 22 43 22 43 22 43 17 18 33 17 18 33 40 41 42 40 41 42 9 21 9 21 23 27 23 27 10 15 10 15 11 28 11 28 10 14 10 14 28 32 28 32 47 48 49 47 48 49 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 21 44 21 44 3 30 3 30 9 13 9 13 20 44 20 44 1 30 1 30 26 45 26 45 4 5 6 4 5 6 25 45 25 45 29 46 29 46 27 46 27 179.4428 18.5928 -44.7963 154.3536 62.6283 -98.2218 -64.3059 118.3612 166.8849 -10.4479 52.7305 -124.6024 -114.4897 119.6288 3.4542 46.4837 -79.3978 164.4275 88.4607 -32.3806 -150.0031 -72.0573 167.1013 49.4788 3.5084 -178.1897 -179.3633 -1.0615 81.5611 -99.3834 -102.4786 76.5768 -0.4331 -179.888 -175.9908 4.5543 1.5759 -178.6166 177.1044 -3.0881 176.835 -3.7133 1.069 -179.4793 1.8351 -178.7611 177.2917 -3.3046 -135.0537 103.3578 -15.8343 49.3006 -72.288 168.52 53.536 173.4329 -67.4932 177.7421 -62.361 56.7129 -63.0022 56.8947 175.9685 -57.0082 -177.0017 63.7337 177.6991 57.7055 -61.5591 58.0826 -61.911 178.8244 -179.6215 0.4467 1.3114 -178.6204 1.2022 -178.4496 -179.7173 0.631 41.007 -137.3363 -135.8681 45.7885 -179.4374 0.4951 -2.2767 177.6558 0.7808 178.1678 -176.0208 1.3661 -0.2862 179.856 -179.683 0.4592 177.0733 -63.0876 56.9445 -3.4981 116.341 -123.6269 -179.4179 0.4461 0.784 -179.352 178.8457 -1.5557 -1.5023 178.0962 177.9977 -1.5942 0.4713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0656107800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 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0.000000 4.517239 0.000000 5.001477 8.050142 0.000000 10.711613 11.656105 6.713444 0.000000 10.671188 11.045025 7.026421 2.141327 0.000000 10.670042 11.876164 6.286878 2.143721 2.159456 0.000000 5.642355 1.437447 8.478968 11.230606 10.474964 11.540295 0.000000 4.679259 1.443680 8.553473 12.634648 11.929644 12.654992 2.517953 0.000000 4.117895 3.003790 6.248628 9.217660 8.991538 9.772734 3.096472 4.302741 0.000000 6.284931 7.185484 3.686606 5.834801 4.993074 5.153109 7.065662 7.720579 5.826683 0.000000 6.366451 8.230329 3.361481 4.862832 5.716250 5.572589 8.278414 9.215294 5.532102 4.527945 0.000000 4.704160 1.619136 8.649416 12.308448 11.926010 12.734919 2.493377 2.509021 3.129068 8.290245 8.533517 0.000000 3.126253 1.709934 6.352275 10.405202 9.915201 10.527377 2.557505 2.436023 2.261748 5.799876 6.783853 2.646650 0.000000 5.913000 7.372628 2.735302 4.864337 4.853379 4.867443 7.336395 8.183298 5.194606 2.259960 2.268430 8.089472 5.880976 0.000000 8.003896 8.937229 4.370713 3.606153 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2.360696 4.237517 4.471556 4.613056 2.418360 3.716727 5.760301 5.002324 4.867426 6.512095 5.177216 2.413921 0.000000 3.162141 2.714107 5.589846 9.313905 9.004694 9.611094 3.154541 3.739812 1.205662 5.247283 5.545720 3.217089 1.362262 4.889346 6.767836 3.861429 3.949322 5.336025 3.737691 3.746400 1.498271 0.000000 3.995973 5.011624 3.583397 7.040635 6.847778 7.227636 5.138245 5.884078 2.905163 3.225004 3.440543 5.665312 3.504705 2.437646 4.457724 6.241320 6.077371 7.744852 6.013305 1.377696 1.390125 2.455352 0.000000 6.633776 7.715746 3.416644 4.747190 4.192960 4.292837 7.558918 8.410708 5.909902 1.202813 3.560937 8.657898 6.299550 1.386159 1.390749 9.328288 9.262899 10.804017 8.989127 2.380335 4.435858 5.510307 3.198496 0.000000 8.611571 9.665582 4.738287 2.349214 2.360224 2.353791 9.355385 10.530968 7.439655 3.510551 3.545127 10.441946 8.327040 2.699845 1.375923 11.173715 10.930312 12.662785 10.519292 4.118683 6.334573 7.335575 4.975998 2.402702 0.000000 6.682918 8.265144 3.244961 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8634,2.7043,-.6665;-4.6236,-1.4199,-.9252;2.1534,3.0923,-.574;7.1177,-.5978,1.7218;6.6065,-2.3262,.5175;7.3878,-.5245,-.4279;-4.1912,-2.791,-1.1005;-5.45,-.7411,-1.9128;-2.1715,-1.2113,.9038;2.6157,-.3851,-2.0564;2.6705,1.3885,2.1633;-5.294,-1.2614,.557;-3.2216,-.3906,-.94;2.616,.4479,.0714;4.5026,-.7071,-.7907;-5.7974,.0848,.9487;-4.9971,.6727,2.1139;-7.298,.0119,1.2379;-5.0214,-2.2627,1.5998;1.2872,.9467,-.1289;-1.1153,.604,-.2016;-2.2146,-.4107,-.0113;.183,.1245,.0002;3.2014,-.2244,-1.009;5.16,-.4458,.3967;3.2473,.7552,1.3061;1.0885,2.2873,-.4408;4.6,.2393,1.4125;-1.2752,1.9648,-.4941;-.1782,2.8141,-.6105;5.1353,-1.4081,-1.9281;6.5782,-.9744,.5552;-5.6569,.7255,.0764;-3.9274,.6789,1.9024;-5.3186,1.7013,2.293;-5.1589,.108,3.0354;-7.8337,-.3738,.3691;-7.6823,1.0078,1.4741;-7.5069,-.636,2.0937;-4.1289,-2.0157,2.1745;-4.887,-3.2361,1.1354;-5.895,-2.3081,2.2516;-3.2274,.2805,-1.6965;.3165,-.9166,.2647;5.1307,.4296,2.331;-.2997,3.8672,-.8222;5.617,-2.3191,-1.5829;5.8656,-.761,-2.4133;4.348,-1.6564,-2.6322; 0.2676761 0.0484627 0.0459810 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= 823 823 823 823 823 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 822 RedAO= T EigKep= 1.20D-06 NBF= 822 NBsUse= 819 1.00D-06 EigRej= 6.38D-07 NBFU= 819 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= 820 820 820 820 820 MxSgAt= 49 MxSgA2= 49. 1 6.29472853e-01 8.19987978e-01 2.46536951e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 9 9 9 9 8 8 8 8 8 7 7 7 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 -0.013705006 0.003183510 0.005516042 -0.000944660 -0.001694826 0.001976603 0.009325464 0.007835988 0.005962081 0.006311090 -0.010383037 0.007837821 0.000424277 -0.002205968 -0.015235135 0.007698528 0.013781224 0.000825097 0.005582398 -0.007136863 -0.010293484 -0.009288010 0.011376193 -0.002553314 0.000785147 -0.016200336 0.000127477 -0.009457172 0.010703688 -0.009542261 -0.005927011 -0.008490661 0.015035679 -0.001834371 -0.001759940 -0.001215307 -0.000305496 0.006815107 -0.000439689 -0.000784906 0.000171232 -0.000348664 0.004165967 0.000958861 -0.001970246 -0.003383773 0.004223516 0.005556926 0.002148880 -0.000754864 0.004419989 -0.004568764 -0.000258040 -0.001126724 0.001686944 -0.009386203 -0.000689342 -0.005354353 -0.000568226 0.000665805 0.000778230 -0.001730852 -0.000692251 0.004832828 0.007395376 0.002626727 0.001598625 -0.003406770 -0.004211003 0.001932809 -0.002297740 0.001551965 0.001378931 -0.001084319 0.000181107 0.009994217 -0.000132535 -0.005756246 -0.005854707 -0.002874365 -0.002096324 0.000864086 -0.004315380 0.005405710 0.004653925 0.000187574 -0.001452700 -0.000198597 0.003736938 0.004048980 0.003314966 0.005289059 -0.006360545 -0.009683349 -0.000422679 0.003885546 0.001124075 0.000555565 -0.001903169 0.001829398 0.000370733 -0.000558481 -0.001163126 0.001050619 0.001078116 -0.000254887 -0.001602425 -0.000602321 0.000053281 0.000754891 -0.001794827 -0.000697361 0.000935587 0.001714084 0.000457392 -0.001665681 -0.000048221 0.002020557 0.001144293 0.001158177 0.000978376 0.001026431 -0.001767914 -0.001619853 -0.000317251 -0.000033771 -0.000999303 0.000964180 -0.000380087 -0.000238203 -0.000693623 -0.000494952 0.000529128 -0.000101788 -0.000267265 0.000699834 0.000275827 0.000383612 0.000510511 -0.002236783 -0.000556695 0.002877476 -0.001598995 0.001636167 -0.002294431 0.000583758 0.000797226 0.016200336 0.004809670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2511.48315661813 -2511.48315793302 -0.000001314889 -2511.48315790215 0.000000030873 -2511.48315795342 -0.000000051274 -2511.48315795493 -0.000000001502 -2511.48315795492 0.000000000009 -2511.48315795504 -0.000000000121 -2511.48315795501 0.000000000032 -2511.48315795523 -0.000000000222 -2511.48315796 9 2.503977309607e+03 -1.354808584339e+04 4.716993844727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548272704 LenY= 7547542534 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) PT235386.400S 2024-09-17T11:48:57.000 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 48 49 Cl S F F F F O O O O O N N N 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 0.551988 0.719726 -0.099303 -0.126884 -0.066872 -0.057619 -0.085049 -0.218451 -0.147189 -0.200811 -0.179966 -0.175136 -0.414983 0.537615 -0.141539 -0.137149 -0.542951 -0.479324 -0.347080 -1.405092 0.889467 -1.092466 0.478935 0.059465 -0.060531 -0.025315 0.146080 -0.271177 -0.680740 0.118033 -0.179170 0.565596 0.197194 0.170710 0.152827 0.151809 0.167603 0.143699 0.138982 0.184410 0.200862 0.158659 0.364984 0.145113 0.168702 0.155823 0.194038 0.177970 0.194502 -0.00000 -101.58864 -89.09921 -24.75524 -24.75305 -24.75273 -24.72776 -19.13576 -19.13443 -19.13284 -19.13147 -19.12646 -14.42163 -14.40944 -14.37729 -14.36363 -10.47862 -10.35460 -10.32106 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5.05223 5.05402 5.05944 5.07462 5.09219 5.09785 5.14874 5.16653 5.18546 5.26104 5.30458 5.33906 5.34727 5.78811 5.79156 5.82507 6.28060 6.31672 6.33005 6.34009 6.35561 6.37717 6.40212 6.45538 6.47517 6.69262 6.74662 6.77099 8.19646 9.81683 17.37047 17.42074 17.58319 23.48405 23.50489 23.69907 23.80211 23.83421 23.85011 23.87437 23.89612 23.91066 23.93356 23.95547 23.96642 23.99123 24.00375 24.05786 24.13117 24.14450 25.91756 26.34957 26.71762 35.48059 35.54890 35.55956 35.57807 49.89354 49.92638 50.01733 50.02930 50.04472 66.71398 66.73205 66.79755 66.80286 189.30421 215.81999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S F F F F O O O O O N N N 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 0.557008 0.747644 -0.103272 -0.126278 -0.069269 -0.073496 -0.104215 -0.254325 -0.140026 -0.209012 -0.187555 -0.179073 -0.387179 0.518833 -0.126555 -0.152406 -0.548887 -0.434394 -0.354577 -1.332005 0.654986 -0.945255 0.294017 0.114468 -0.079354 -0.041725 0.127341 -0.258629 -0.590453 0.201148 -0.180344 0.572970 0.203066 0.174091 0.153571 0.151786 0.168656 0.144791 0.138925 0.192479 0.196457 0.155892 0.351130 0.152434 0.170518 0.158264 0.183540 0.193415 0.200850 -0.00000 8.97106034e-01 6.84699360e-01 4.47490570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2802 1.7403 1.1374 3.0857 -185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533 13.4533 -4.3216 -9.1317 -18.2269 -26.0493 -8.3533 102.0841 13.6290 -0.5503 38.9578 14.5726 85.8821 42.8671 -14.7972 -1.2466 37.9311 -22624.7526 -2941.1069 -1875.6979 -230.4146 -830.1839 -172.9180 -71.3677 -5.3537 -44.7517 -4327.6236 -4069.0953 -810.4500 -79.7618 -91.4890 -74.7145 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0.000000322 0.000000711 -0.000000554 0.000000706 -0.000000406 -0.000001309 -0.000000362 0.000000385 -0.000000816 0.000000274 0.000000245 -0.000000783 0.000000759 -0.000000478 -0.000002437 -0.000001439 -0.000000753 -0.000000636 0.000000908 -0.000000013 0.000000563 0.000001496 0.000000753 0.000000883 -0.000001509 0.000000265 0.000000270 -0.000000639 -0.000000784 0.000000669 -0.000000291 -0.000000352 0.000000888 -0.000001252 0.000003357 0.000001318 0.000000331 0.000002106 0.000002249 -0.000000378 0.000002213 -0.000000294 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2598,1.6348,1.9311;-4.7073,-.5553,-1.7135;1.6959,2.39,2.3775;7.1361,-.8713,.5613;6.6465,-.8419,-1.5502;7.1872,1.0039,-.5251;-4.1879,-1.0812,-2.9588;-5.6774,.5296,-1.6811;-2.1115,-1.6718,-.5233;2.2822,1.8469,-1.346;2.6115,-.7442,2.4133;-5.2393,-1.798,-.7946;-3.3987,.1782,-.8331;2.4259,.5044,.4974;4.3037,.8507,-.9136;-5.806,-1.4755,.5448;-4.9439,-2.0408,1.6765;-7.2605,-1.9443,.6175;-4.7878,-3.1693,-1.0774;1.0488,.7707,.7928;-1.3148,.3497,.4314;-2.307,-.4853,-.3385;.0306,.0885,.1527;2.9534,1.127,-.641;5.0519,.0757,-.0475;3.1493,-.2891,1.4272;.7157,1.7183,1.7546;4.5422,-.4828,1.0674;-1.6091,1.2966,1.4211;-.599,1.9816,2.0909;4.8747,1.5118,-2.106;6.5159,-.1602,-.3893;-5.8026,-.3866,.6201;-3.9039,-1.7264,1.5832;-5.3261,-1.6857,2.6364;-4.9695,-3.1332,1.6914;-7.847,-1.4872,-.1811;-7.6969,-1.6622,1.5794;-7.3329,-3.0315,.5263;-3.8653,-3.4087,-.5485;-4.6236,-3.2792,-2.1461;-5.5869,-3.8492,-.7784;-3.5316,1.1677,-.672;.2709,-.6686,-.5826;5.144,-1.0858,1.7276;-.823,2.7025,2.8648;5.4581,.7995,-2.6834;5.5007,2.3531,-1.8097;4.0441,1.8721,-2.7039; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization saflufenacil CONF81 gas EM64L-G16RevC.01 141 C1[X(C17H17ClF4N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2598,1.6348,1.9311;-4.7073,-.5553,-1.7135;1.6959,2.39,2.3775;7.1361,-.8713,.5613;6.6465,-.8419,-1.5502;7.1872,1.0039,-.5251;-4.1879,-1.0812,-2.9588;-5.6774,.5296,-1.6811;-2.1115,-1.6718,-.5233;2.2822,1.8469,-1.346;2.6115,-.7442,2.4133;-5.2393,-1.798,-.7946;-3.3987,.1782,-.8331;2.4259,.5044,.4974;4.3037,.8507,-.9136;-5.806,-1.4755,.5448;-4.9439,-2.0408,1.6765;-7.2605,-1.9443,.6175;-4.7878,-3.1693,-1.0774;1.0488,.7707,.7928;-1.3148,.3497,.4314;-2.307,-.4853,-.3385;.0306,.0885,.1527;2.9534,1.127,-.641;5.0519,.0757,-.0475;3.1493,-.2891,1.4272;.7157,1.7184,1.7546;4.5422,-.4828,1.0674;-1.6091,1.2966,1.4211;-.599,1.9816,2.0909;4.8747,1.5118,-2.106;6.5159,-.1602,-.3893;-5.8026,-.3866,.6201;-3.9039,-1.7264,1.5832;-5.3261,-1.6857,2.6364;-4.9695,-3.1332,1.6914;-7.847,-1.4872,-.1811;-7.6969,-1.6622,1.5794;-7.3329,-3.0315,.5263;-3.8653,-3.4087,-.5485;-4.6236,-3.2792,-2.1461;-5.5869,-3.8492,-.7784;-3.5316,1.1677,-.672;.2709,-.6686,-.5826;5.144,-1.0858,1.7276;-.823,2.7025,2.8648;5.4581,.7995,-2.6834;5.5007,2.3531,-1.8097;4.0441,1.8721,-2.7039; Optimization saflufenacil CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 19 19 19 19 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 2 2 2 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 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 3 4 5 6 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 25 25 26 27 28 29 30 31 31 31 29 7 8 12 13 27 32 32 32 22 24 26 16 19 22 43 20 24 26 24 25 31 17 18 33 34 35 36 37 38 39 40 41 42 23 27 22 23 29 44 28 32 28 30 45 30 46 47 48 49 1.7604 1.4482 1.4557 1.6345 1.7394 1.3416 1.3394 1.3526 1.3506 1.2167 1.2107 1.2119 1.4897 1.4712 1.37 1.0113 1.4334 1.4006 1.4204 1.405 1.3822 1.4782 1.5309 1.53 1.0914 1.0905 1.0925 1.0927 1.0911 1.0933 1.0935 1.0899 1.0868 1.0909 1.3827 1.3907 1.5081 1.3986 1.401 1.0824 1.3471 1.5218 1.4516 1.3823 1.0778 1.3922 1.0811 1.0868 1.0897 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 7 7 7 8 8 12 2 2 16 2 2 22 20 20 24 24 24 25 12 12 12 17 17 18 16 16 16 34 34 35 16 16 16 37 37 38 12 12 12 40 40 41 14 14 23 22 22 23 9 9 13 20 20 21 10 10 14 15 15 28 11 11 14 3 3 20 25 25 26 1 1 21 27 27 29 15 15 15 47 47 48 4 4 4 5 5 6 2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 8 12 13 12 13 13 16 19 19 22 43 43 24 26 26 25 31 31 17 18 33 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 27 27 23 29 29 13 21 21 21 44 44 14 15 15 28 32 32 14 28 28 20 30 30 26 45 45 21 30 30 29 46 46 47 48 49 48 49 49 5 6 25 6 25 25 121.9254 108.9072 108.5752 109.7067 100.1269 106.3155 117.6883 120.0524 119.4286 125.3117 113.2299 121.4038 116.5335 117.2704 126.0559 120.5956 116.0898 123.1701 111.7461 109.7567 106.0702 112.7753 108.4025 107.7792 111.5472 109.4162 111.472 108.37 108.1641 107.7467 110.3588 110.0107 111.3201 108.7435 108.6601 107.6668 111.789 109.2455 107.6664 109.0918 110.4945 108.4852 121.3582 119.9496 118.6857 115.3244 126.6294 117.9762 123.062 120.7859 116.13 121.5966 119.7445 118.6589 121.927 122.465 115.6056 123.1095 117.8371 119.0507 121.0922 125.2664 113.641 119.1598 119.1127 121.7266 120.854 121.8511 117.2948 122.1017 116.5166 121.3335 118.6385 119.8871 121.4731 110.0493 110.3533 107.2958 110.0055 109.628 109.4634 107.2701 107.3864 111.6172 107.4643 111.3306 111.5377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 8 8 13 13 7 7 8 8 12 12 2 2 2 19 19 19 2 2 2 16 16 16 2 2 43 43 24 24 26 26 20 20 26 26 20 20 24 24 25 25 31 31 24 24 31 31 24 24 24 25 25 25 12 12 12 18 18 18 33 33 33 12 12 12 17 17 17 33 33 33 14 14 27 27 14 14 23 23 23 23 29 29 22 22 29 29 22 22 23 23 15 15 32 32 15 15 15 28 28 28 11 11 14 14 3 3 20 20 1 1 21 21 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 26 26 26 26 24 24 24 24 25 25 25 25 31 31 31 31 31 31 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 27 27 27 27 22 22 22 22 23 23 23 23 29 29 29 29 28 28 28 28 32 32 32 32 32 32 28 28 28 28 30 30 30 30 30 30 30 30 16 19 16 19 16 19 22 43 22 43 22 43 17 18 33 17 18 33 40 41 42 40 41 42 9 21 9 21 23 27 23 27 10 15 10 15 11 28 11 28 10 14 10 14 28 32 28 32 47 48 49 47 48 49 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 21 44 21 44 3 30 3 30 9 13 9 13 20 44 20 44 1 30 1 30 26 45 26 45 4 5 6 4 5 6 25 45 25 45 29 46 29 46 27 46 27 46 179.4428 18.5928 -44.7963 154.3536 62.6283 -98.2218 -64.3059 118.3612 166.8849 -10.4479 52.7305 -124.6024 -114.4897 119.6288 3.4542 46.4837 -79.3978 164.4275 88.4607 -32.3806 -150.0031 -72.0573 167.1013 49.4788 3.5084 -178.1897 -179.3633 -1.0615 81.5611 -99.3834 -102.4786 76.5768 -0.4331 -179.888 -175.9908 4.5543 1.5759 -178.6166 177.1044 -3.0881 176.835 -3.7133 1.069 -179.4793 1.8351 -178.7611 177.2917 -3.3046 -135.0537 103.3578 -15.8343 49.3006 -72.288 168.52 53.536 173.4329 -67.4932 177.7421 -62.361 56.7129 -63.0022 56.8947 175.9685 -57.0082 -177.0017 63.7337 177.6991 57.7055 -61.5591 58.0826 -61.911 178.8244 -179.6215 0.4467 1.3114 -178.6204 1.2022 -178.4496 -179.7173 0.631 41.007 -137.3363 -135.8681 45.7885 -179.4374 0.4951 -2.2767 177.6558 0.7808 178.1678 -176.0208 1.3661 -0.2862 179.856 -179.683 0.4592 177.0733 -63.0876 56.9445 -3.4981 116.341 -123.6269 -179.4179 0.4461 0.784 -179.352 178.8457 -1.5557 -1.5023 178.0962 177.9977 -1.5942 0.4713 -179.1206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00122 0.00147 0.00202 0.00235 0.00304 0.00342 0.00414 0.00450 0.00606 0.00622 0.00685 0.00871 0.00980 0.01155 0.01345 0.01432 0.01467 0.01656 0.01719 0.01837 0.01869 0.01951 0.02083 0.02267 0.02519 0.02698 0.03099 0.03457 0.04076 0.04449 0.04478 0.04539 0.04614 0.04677 0.05013 0.05223 0.05367 0.05589 0.06119 0.06150 0.06202 0.06229 0.10423 0.10929 0.10993 0.11574 0.11734 0.11922 0.12138 0.12391 0.12548 0.12554 0.13142 0.13272 0.13711 0.13815 0.14757 0.14822 0.15161 0.15221 0.15725 0.16665 0.17469 0.17625 0.17665 0.18045 0.18336 0.18608 0.18805 0.18964 0.19634 0.19658 0.19847 0.20161 0.20336 0.20794 0.21124 0.21323 0.21633 0.21667 0.22531 0.22692 0.23307 0.23793 0.24237 0.24548 0.25050 0.25598 0.25875 0.27371 0.28238 0.29115 0.31042 0.31328 0.32000 0.32945 0.33231 0.33407 0.33449 0.33571 0.33670 0.33700 0.33795 0.33940 0.34031 0.34344 0.34485 0.34563 0.35106 0.35127 0.35363 0.35409 0.35838 0.35864 0.36309 0.36388 0.36608 0.36865 0.37336 0.37565 0.39833 0.40046 0.41676 0.43056 0.43539 0.45585 0.46029 0.46873 0.47632 0.48556 0.51716 0.51889 0.53916 0.55687 0.60002 0.61288 0.62296 0.82211 0.82829 0.84154 Angle between quadratic step and forces= 75.99 degrees. 1 2 0.00094611 0.00000040 0.00000021 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.32669 2.73678 2.75091 3.08871 3.28696 2.53529 2.53104 2.55607 2.55235 2.29914 2.28798 2.29020 2.81517 2.78008 2.58883 1.91100 2.70870 2.64682 2.68413 2.65504 2.61198 2.79345 2.89301 2.89123 2.06248 2.06071 2.06453 2.06496 2.06196 2.06608 2.06634 2.05960 2.05378 2.06154 2.61299 2.62803 2.84992 2.64298 2.64750 2.04544 2.54557 2.87577 2.74318 2.61217 2.03666 2.63090 2.04295 2.05370 2.05932 2.05031 2.12800 1.90079 1.89499 1.91474 1.74754 1.85556 2.05405 2.09531 2.08442 2.18710 1.97623 2.11890 2.03389 2.04676 2.20009 2.10479 2.02615 2.14972 1.95034 1.91562 1.85127 1.96830 1.89198 1.88110 1.94687 1.90967 1.94555 1.89141 1.88782 1.88054 1.92612 1.92005 1.94290 1.89793 1.89648 1.87914 1.95109 1.90669 1.87913 1.90401 1.92849 1.89342 2.11810 2.09351 2.07146 2.01279 2.21010 2.05907 2.14784 2.10811 2.02685 2.12226 2.08994 2.07099 2.12803 2.13742 2.01770 2.14867 2.05665 2.07783 2.11346 2.18631 1.98341 2.07973 2.07891 2.12453 2.10930 2.12670 2.04718 2.13108 2.03360 2.11767 2.07063 2.09242 2.12011 1.92072 1.92603 1.87267 1.91996 1.91337 1.91050 1.87222 1.87425 1.94809 1.87561 1.94309 1.94670 3.13187 0.32451 -0.78184 2.69398 1.09307 -1.71429 -1.12235 2.06579 2.91269 -0.18235 0.92032 -2.17472 -1.99822 2.08792 0.06029 0.81129 -1.38575 2.86980 1.54393 -0.56515 -2.61805 -1.25764 2.91647 0.86357 0.06123 -3.11000 -3.13048 -0.01853 1.42351 -1.73457 -1.78859 1.33652 -0.00756 -3.13964 -3.07162 0.07949 0.02750 -3.11745 3.09105 -0.05390 3.08635 -0.06481 0.01866 -3.13251 0.03203 -3.11997 3.09432 -0.05768 -2.35713 1.80393 -0.27636 0.86046 -1.26166 2.94123 0.93438 3.02698 -1.17798 3.10219 -1.08840 0.98983 -1.09960 0.99300 3.07123 -0.99498 -3.08926 1.11236 3.10143 1.00715 -1.07441 1.01373 -1.08055 3.12107 -3.13499 0.00780 0.02289 -3.11751 0.02098 -3.11453 -3.13666 0.01101 0.71571 -2.39697 -2.37135 0.79916 -3.13177 0.00864 -0.03974 3.10068 0.01363 3.10961 -3.07214 0.02384 -0.00500 3.13908 -3.13606 0.00801 3.09051 -1.10109 0.99387 -0.06105 2.03053 -2.15770 -3.13143 0.00779 0.01368 -3.13028 3.12145 -0.02715 -0.02622 3.10837 3.10665 -0.02782 0.00823 -3.12624 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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2.08995 2.07097 2.12802 2.13742 2.01770 2.14867 2.05665 2.07783 2.11347 2.18631 1.98340 2.07972 2.07892 2.12452 2.10930 2.12671 2.04717 2.13110 2.03357 2.11767 2.07064 2.09243 2.12009 1.92073 1.92602 1.87268 1.91996 1.91338 1.91047 1.87221 1.87426 1.94808 1.87561 1.94311 1.94668 3.13152 0.32463 -0.78222 2.69407 1.09266 -1.71423 -1.12120 2.06550 2.91383 -0.18265 0.92148 -2.17501 -1.99741 2.08870 0.06111 0.81162 -1.38546 2.87014 1.54264 -0.56652 -2.61938 -1.25844 2.91559 0.86272 0.06013 -3.11099 -3.13003 -0.01797 1.42482 -1.73322 -1.78761 1.33753 -0.00767 -3.13968 -3.07136 0.07982 0.02758 -3.11735 3.09075 -0.05417 3.08621 -0.06502 0.01861 -3.13263 0.03211 -3.11985 3.09430 -0.05765 -2.35747 1.80359 -0.27667 0.86022 -1.26191 2.94101 0.93473 3.02732 -1.17762 3.10256 -1.08803 0.99021 -1.09923 0.99336 3.07160 -0.99469 -3.08897 1.11265 3.10167 1.00739 -1.07417 1.01398 -1.08031 3.12132 -3.13494 0.00785 0.02290 -3.11749 0.02091 -3.11461 -3.13670 0.01096 0.71537 -2.39741 -2.37179 0.79862 -3.13184 0.00856 -0.03971 3.10070 0.01373 3.10968 -3.07215 0.02381 -0.00502 3.13912 -3.13613 0.00801 3.09049 -1.10111 0.99385 -0.06103 2.03056 -2.15767 -3.13130 0.00786 0.01379 -3.13024 3.12148 -0.02713 -0.02618 3.10840 3.10662 -0.02784 0.00823 -3.12623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003081 0.000946 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.081583e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 854 A 822 A 822 1319 854 128 128 3815.6978985782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663674733 0.000000 4.491573 0.000000 5.032703 8.149340 0.000000 10.781059 12.064064 6.597817 0.000000 10.788257 11.358575 7.097928 2.167749 0.000000 10.750311 12.054985 6.364008 2.167777 2.179530 0.000000 5.670010 1.448240 8.668596 11.860365 10.928141 11.817909 0.000000 4.484866 1.455721 8.619694 13.083514 12.400679 12.925172 2.538947 0.000000 4.275042 3.066159 6.277705 9.345378 8.856949 9.676025 3.254503 4.347696 0.000000 6.441835 7.399898 3.808341 5.881150 5.130181 5.044208 7.282622 8.074834 5.688852 0.000000 6.353255 8.404220 3.265419 4.890626 5.656837 5.711971 8.672064 9.332359 5.638353 4.577670 0.000000 4.809504 1.634476 8.700442 12.483887 11.948035 12.741264 2.510572 2.528891 3.142024 8.376229 8.546085 0.000000 3.127509 1.739385 6.415225 10.678452 10.122309 10.622549 2.593788 2.456624 2.274996 5.943096 6.892959 2.700798 0.000000 5.971582 7.542797 2.761002 4.907442 4.880422 4.895379 7.629016 8.391102 5.134797 2.285018 2.294369 8.107101 5.983571 0.000000 8.118625 9.155030 4.472265 3.628119 2.959537 2.913599 8.945489 10.015731 6.904345 2.294802 4.058928 9.904397 7.732132 2.374172 0.000000 4.251855 2.674624 8.635875 12.956207 12.643334 13.270801 3.879340 2.998544 3.850783 8.946038 8.653314 1.489723 3.229247 8.466758 10.475816 0.000000 4.051047 3.708773 8.013108 12.187609 12.090711 12.699605 4.793655 4.291708 3.605244 8.744501 7.701146 2.500579 3.689157 7.885571 10.029278 1.530913 0.000000 5.526396 3.725781 10.104504 14.436708 14.118040 14.789657 4.793339 3.729520 5.280922 10.454267 10.105563 2.470016 4.639236 9.991882 11.995281 1.529974 2.549112 0.000000 5.870628 2.691504 9.213022 12.253391 11.678295 12.693333 2.874008 3.851970 3.116373 8.672890 8.533173 1.471157 3.632488 8.247025 9.941917 2.556800 2.980217 3.238467 0.000000 4.539370 6.416577 2.356298 6.309159 6.278867 6.282593 6.702767 7.170805 4.205442 2.693343 2.713488 6.975504 4.772331 1.433384 3.675899 7.217661 6.678158 8.743390 7.286068 0.000000 2.771850 4.114414 4.124859 8.539695 8.290279 8.580603 4.668568 4.850482 2.373378 4.282403 4.532196 4.638637 2.443560 3.744501 5.798892 4.849198 4.520550 6.375635 5.169272 2.427863 0.000000 3.248541 2.767119 5.627357 9.493778 9.042161 9.612116 3.280107 3.767267 1.216655 5.245504 5.641902 3.244864 1.369952 4.907025 6.768827 3.742079 3.665074 5.251627 3.728796 3.757509 1.508113 0.000000 4.047246 5.132712 3.608349 7.181691 6.894567 7.246658 5.370763 6.011566 2.853816 3.226122 3.530555 5.676921 3.569336 2.455472 4.469554 6.055185 5.621519 7.583455 5.944982 1.382733 1.398605 2.456610 0.000000 6.743600 7.916207 3.505393 4.788986 4.282795 4.237201 7.825976 8.713752 5.787950 1.210745 3.598188 8.700471 6.425444 1.400636 1.404986 9.214389 8.818870 10.739659 8.864202 2.410412 4.468942 5.510250 3.201718 0.000000 8.684966 9.920457 4.743350 2.368871 2.375479 2.376811 9.756396 10.862453 7.388802 3.534817 3.561321 10.486958 8.487674 2.715962 1.382202 10.984069 10.361795 12.494719 10.411988 4.148949 6.390555 7.385992 5.025277 2.421012 0.000000 6.710532 8.465295 3.192654 4.121105 4.626090 4.667712 8.584809 9.393779 5.778650 3.606296 1.211920 8.808027 6.942927 1.420378 2.847923 9.076520 8.284343 10.571676 8.807150 2.436754 4.618250 5.738263 3.390179 2.514182 2.434642 0.000000 3.980239 6.826839 1.341616 7.025132 7.256087 6.898371 7.355189 7.354518 4.967421 3.476235 3.176836 7.370505 5.098682 2.445193 4.554714 7.361792 6.794714 8.850307 7.886518 1.390692 2.783335 4.286457 2.385797 3.331015 4.974772 3.171675 0.000000 8.130260 9.658818 4.251007 2.671208 3.377667 3.426641 9.632416 10.631126 6.943822 4.044778 2.368017 10.043634 8.191944 2.403818 2.399821 10.408845 9.632488 11.901432 9.943174 3.721665 5.950024 6.992061 4.638743 2.834528 1.347056 1.451631 4.467636 0.000000 1.760407 4.780599 3.610141 9.050873 9.030871 9.013774 5.611441 5.173334 3.583977 4.806468 4.791950 5.259650 3.087899 4.214513 6.372642 5.105475 4.724856 6.564121 6.024168 2.781332 1.400997 2.599697 2.399428 5.009719 6.929369 5.015667 2.386151 6.413296 0.000000 2.688065 6.147175 2.348454 8.385158 8.586417 8.271847 6.910953 6.490543 4.740239 4.486828 4.223908 6.644097 4.431795 3.724416 5.860180 6.438541 5.935501 7.871482 7.356371 2.422102 2.435082 3.860710 2.781596 4.562096 6.335412 4.432416 1.382299 5.792497 1.392212 0.000000 9.081987 9.810286 5.565815 4.231788 2.997998 2.846949 9.464719 10.606260 7.838843 2.722338 5.534962 10.722232 8.476345 3.713387 1.478230 11.402947 11.105542 12.908351 10.785833 4.856944 6.789601 7.660930 5.531070 2.446610 2.516235 4.324788 5.678410 3.762910 7.384233 6.913466 0.000000 10.206348 11.307981 6.114845 1.339367 1.352614 1.350645 11.046349 12.280978 8.759874 4.782129 4.841453 11.875630 9.930348 4.237461 2.488126 12.427035 11.795370 13.927921 11.717576 5.670381 7.890106 8.829074 6.512660 3.796323 1.521794 3.827545 6.462794 2.474117 8.450782 7.833282 2.904573 0.000000 3.502944 2.583330 8.186896 12.947925 12.645021 13.114088 3.987302 2.480023 4.072243 8.614973 8.610478 2.076203 2.865190 8.277508 10.296580 1.091417 2.142391 2.133490 3.413842 6.950593 4.551700 3.625944 5.871144 8.974864 10.884797 8.988738 6.943049 10.354941 4.589142 5.903362 11.182132 12.361855 0.000000 3.439974 3.589543 6.995229 11.120128 11.041302 11.615124 4.596373 4.346291 2.766375 7.721155 6.641092 2.728039 3.117864 6.798656 8.957620 2.181535 1.090479 3.499599 3.153012 5.602619 3.512886 2.789780 4.562926 7.753112 9.279665 7.199848 5.765089 8.552757 3.798791 4.992992 10.057806 10.719865 2.515465 0.000000 3.973971 4.536746 8.123178 12.660008 12.711476 13.183720 5.741745 4.865330 4.507493 9.285716 7.996333 3.433964 4.384762 8.334570 10.572008 2.156212 1.092505 2.808052 4.035204 7.076136 5.009529 4.405144 6.165271 9.338184 10.863128 8.674379 6.990559 10.064415 4.917990 6.007689 11.694877 12.317237 2.445414 1.770205 0.000000 5.070860 4.278723 8.683489 12.366837 12.275512 13.031213 5.142591 5.028980 3.899808 9.306654 7.981189 2.834774 4.450351 8.327623 10.423440 2.182303 1.092729 2.795697 2.774959 7.229612 5.203358 4.268502 6.143893 9.293039 10.665267 8.606583 7.474105 9.893767 5.566671 6.739595 11.528390 12.044984 3.063528 1.768089 1.765048 0.000000 5.937212 3.615850 10.613476 15.014174 14.572315 15.243078 4.611957 3.320283 5.748686 10.727246 10.801096 2.696942 4.794356 10.486177 12.395224 2.166329 3.490805 1.091141 3.604423 9.229416 6.813155 5.632056 8.040588 11.121774 12.993925 11.177722 9.345703 12.492458 7.016271 8.350381 13.211404 14.425607 2.456169 4.326457 3.785881 3.807360 0.000000 5.539136 4.583254 10.260704 14.888971 14.703756 15.266753 5.766013 4.417369 5.968119 10.975182 10.382758 3.419746 5.261351 10.408490 12.511748 2.163559 2.780664 1.093320 4.218157 9.111830 6.789499 5.840744 8.050786 11.231144 12.969154 10.933865 9.068122 12.306515 6.770602 7.995010 13.479700 14.426929 2.477074 3.793583 2.595890 3.100842 1.775560 0.000000 6.351175 4.247531 10.692885 14.629392 14.301317 15.107001 5.083353 4.504889 5.496613 10.943183 10.377032 2.765771 5.256177 10.379642 12.351243 2.180132 2.830513 1.093458 3.011306 9.207599 6.903521 5.699977 8.005889 11.156254 12.781446 10.872366 9.425966 12.157578 7.231488 8.539606 13.288891 14.172889 3.057086 3.818128 3.207970 2.636949 1.774747 1.765396 0.000000 5.652508 3.194958 8.550620 11.344695 10.866917 11.900829 3.366097 4.480632 2.468418 8.127063 7.604008 2.131315 3.628267 7.482371 9.219980 2.949342 2.825760 3.877024 1.089893 6.588998 4.646594 3.319395 5.282029 8.189967 9.586889 7.927199 7.250943 9.047614 5.577576 6.833074 10.150115 10.878793 3.775056 2.715759 3.904612 2.512414 4.436321 4.717954 3.649795 0.000000 6.529173 2.759346 9.619707 12.305255 11.546010 12.667595 2.383624 3.979166 3.395234 8.637556 8.919684 2.097499 3.895907 8.426126 9.913208 3.448527 4.030929 4.046306 1.086815 7.564063 5.546225 4.054622 6.187661 8.893297 10.453446 9.062419 8.288478 10.107386 6.538365 7.862970 10.638289 11.700579 4.172362 4.103199 5.089673 3.855795 4.178877 5.093051 3.813486 1.773105 0.000000 6.544471 3.535195 10.095816 13.135333 12.621164 13.667223 3.791160 4.471739 4.109006 9.730851 9.329575 2.080508 4.583746 9.207930 10.951237 2.726442 3.116143 2.894551 1.090921 8.236746 6.111042 4.718733 6.922991 9.885179 11.363166 9.688123 8.782685 10.832284 6.865818 8.192099 11.829900 12.658474 3.740520 3.593822 4.050897 2.644608 3.323294 3.846373 2.327939 1.791800 1.767231 0.000000 2.658572 2.331448 6.174127 10.930614 10.411630 10.721011 3.273826 2.455638 3.178294 5.891951 7.135248 3.424382 1.011257 6.107283 7.845368 3.693215 4.219594 5.025158 4.533414 4.825245 2.607764 2.084024 3.812330 6.485129 8.675135 7.152829 4.922472 8.422348 2.844958 4.110519 8.534629 10.138789 3.040240 3.687859 4.723096 5.113783 5.090426 5.516119 5.789548 4.590156 4.810447 5.422588 0.000000 4.908133 5.106294 4.488683 6.962836 6.450904 7.115884 5.069235 6.166441 2.585692 3.309999 3.802588 5.628691 3.774403 2.680785 4.322165 6.233014 5.846415 7.732402 5.664657 2.137439 2.140037 2.595947 1.082402 3.228525 4.868076 3.531110 3.370181 4.582741 3.378109 3.863733 5.316945 6.268659 6.197846 4.820617 6.536260 6.221471 8.168962 8.315518 8.039269 4.961587 5.763307 6.668396 4.223597 0.000000 8.835466 10.448470 4.938886 2.318387 3.614016 3.689966 10.442520 11.460001 7.619214 5.122307 2.645793 10.708906 9.007382 3.380829 3.381061 11.020547 10.133089 12.483659 10.528487 4.592478 6.742182 7.755433 5.477764 3.912213 2.123293 2.168788 5.241521 1.077753 7.167541 6.520918 4.638599 2.686995 11.024643 9.071670 10.526536 10.318681 13.136616 12.854690 12.684663 9.578338 10.734179 11.360800 9.279080 5.409085 0.000000 2.819499 6.830907 2.584577 9.023668 9.372759 8.862279 7.717087 6.996553 5.681045 5.301451 4.886688 7.290306 5.165329 4.581667 6.632365 6.904146 6.394713 8.251316 8.107878 3.395399 3.420367 4.756588 3.862323 5.388313 7.063718 5.176461 2.137469 6.493291 2.163011 1.081085 7.654481 8.523153 6.275139 5.545218 6.291702 7.254283 8.727373 8.243366 8.984713 7.632318 8.679515 8.882081 4.711777 4.944287 7.158857 0.000000 9.899083 10.301052 6.503604 4.016924 2.321768 2.773106 9.831451 11.183806 8.250599 3.601695 6.038414 11.169049 9.069348 4.404411 2.113702 11.936331 11.630882 13.423397 11.104449 5.614868 7.468354 8.212591 6.164941 3.248445 2.763525 4.838656 6.559761 4.068367 8.187777 7.802532 1.086769 2.702447 11.795039 10.593887 12.279040 11.972430 13.730134 14.045859 13.732695 10.449538 10.888780 12.133843 9.219279 5.785816 4.807290 8.593985 0.000000 9.552737 10.614686 5.657795 4.323579 3.404163 2.512960 10.343283 11.326629 8.706362 3.290918 5.981174 11.558916 9.213244 4.265528 2.119737 12.167270 11.855359 13.682386 11.699842 5.394107 7.448960 8.436931 6.237099 3.059101 2.914372 4.794548 6.000272 4.151942 7.880596 7.249726 1.089747 3.060261 11.881682 10.798155 12.381382 12.328079 13.984341 14.205143 14.112082 11.068484 11.590432 12.746212 9.180480 6.163398 4.946274 7.871626 1.782959 0.000000 8.653592 9.135639 5.621612 5.267703 3.933112 3.921767 8.749404 9.866925 7.430047 2.224551 5.923062 10.163413 7.859038 3.838904 2.077500 10.898785 10.736954 12.385078 10.298698 4.734068 6.392563 7.175591 5.239187 2.449543 3.361437 4.747321 5.565919 4.473943 7.021769 6.675293 1.084978 3.949412 10.635194 9.721008 11.356760 11.207826 12.611396 12.988031 12.802877 9.751463 10.098332 11.366417 7.874946 5.019153 5.440299 7.442324 1.774937 1.775572 0.000000 C17H17ClF4N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8634,2.7043,-.6665;-4.6236,-1.4199,-.9252;2.1534,3.0923,-.574;7.1177,-.5978,1.7218;6.6065,-2.3262,.5175;7.3878,-.5245,-.4279;-4.1912,-2.791,-1.1005;-5.45,-.7411,-1.9128;-2.1715,-1.2113,.9038;2.6157,-.3851,-2.0564;2.6705,1.3885,2.1633;-5.294,-1.2614,.557;-3.2216,-.3906,-.94;2.616,.4479,.0714;4.5026,-.7071,-.7907;-5.7974,.0848,.9487;-4.9971,.6727,2.1139;-7.298,.0119,1.2379;-5.0214,-2.2627,1.5998;1.2872,.9467,-.1289;-1.1153,.604,-.2016;-2.2146,-.4107,-.0113;.183,.1245,.0002;3.2014,-.2244,-1.009;5.16,-.4458,.3967;3.2473,.7552,1.3061;1.0885,2.2873,-.4408;4.6,.2393,1.4125;-1.2752,1.9648,-.4941;-.1782,2.8141,-.6105;5.1353,-1.4081,-1.9281;6.5782,-.9744,.5552;-5.6569,.7255,.0764;-3.9274,.6789,1.9024;-5.3186,1.7013,2.293;-5.1589,.108,3.0354;-7.8337,-.3738,.3691;-7.6823,1.0078,1.4741;-7.5069,-.636,2.0937;-4.1289,-2.0157,2.1745;-4.887,-3.2361,1.1354;-5.895,-2.3081,2.2516;-3.2274,.2805,-1.6965;.3165,-.9166,.2647;5.1307,.4296,2.331;-.2997,3.8672,-.8222;5.617,-2.3191,-1.5829;5.8656,-.761,-2.4133;4.348,-1.6564,-2.6322; 0.2676761 0.0484627 0.0459810 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= 822 RedAO= T EigKep= 1.20D-06 NBF= 822 NBsUse= 819 1.00D-06 EigRej= 6.38D-07 NBFU= 819 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= 820 820 820 820 820 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2511.48315795495 -2511.48315795529 -0.000000000337 -2511.48315796 2 2.503977309902e+03 -1.354808584319e+04 4.716993844228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548272704 LenY= 7547542534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15310 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= 670000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 65.99% of shell-pairs survive, threshold= 0.20 IRatSp=66. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 8.84D-14 1.00D-09 XBig12= 2.96D+02 6.90D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.84D-14 1.00D-09 XBig12= 8.04D+01 1.72D+00. 147 vectors produced by pass 2 Test12= 8.84D-14 1.00D-09 XBig12= 8.45D-01 9.76D-02. 147 vectors produced by pass 3 Test12= 8.84D-14 1.00D-09 XBig12= 4.63D-03 5.91D-03. 147 vectors produced by pass 4 Test12= 8.84D-14 1.00D-09 XBig12= 1.72D-05 3.75D-04. 139 vectors produced by pass 5 Test12= 8.84D-14 1.00D-09 XBig12= 3.42D-08 1.10D-05. 76 vectors produced by pass 6 Test12= 8.84D-14 1.00D-09 XBig12= 4.97D-11 4.51D-07. 5 vectors produced by pass 7 Test12= 8.84D-14 1.00D-09 XBig12= 6.55D-14 2.41D-08. 1 vectors produced by pass 8 Test12= 8.84D-14 1.00D-09 XBig12= 7.85D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 956 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.212 -14.351 249.056 -2.677 8.818 235.072 452.856 -27.766 408.172 5.553 10.249 395.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71953.800S 2024-09-17T14:34:10.000 -101.58864 -89.09921 -24.75524 -24.75305 -24.75273 -24.72776 -19.13576 -19.13443 -19.13284 -19.13147 -19.12646 -14.42163 -14.40944 -14.37729 -14.36363 -10.47862 -10.35460 -10.32106 -10.31878 -10.30596 -10.29913 -10.28607 -10.26101 -10.23825 -10.23532 -10.23339 -10.22740 -10.22592 -10.22554 -10.20831 -10.17552 -10.17371 -9.50350 -8.15769 -7.26817 -7.25833 -7.25778 -6.12096 -6.11976 -6.11954 -1.36309 -1.27513 -1.27188 -1.26986 -1.15128 -1.11761 -1.08365 -1.07989 -1.03332 -1.01995 -0.98671 -0.96046 -0.94846 -0.93043 -0.87975 -0.85942 -0.81199 -0.80234 -0.80099 -0.76520 -0.75611 -0.73866 -0.71055 -0.70715 -0.69817 -0.68294 -0.66777 -0.65691 -0.64473 -0.64048 -0.63778 -0.62520 -0.60575 -0.59227 -0.58342 -0.57503 -0.56609 -0.55693 -0.53791 -0.52937 -0.51981 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1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S F F F F O O O O O N N N 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 0.557008 0.747644 -0.103272 -0.126278 -0.069269 -0.073496 -0.104215 -0.254325 -0.140026 -0.209012 -0.187555 -0.179073 -0.387179 0.518833 -0.126555 -0.152406 -0.548887 -0.434394 -0.354577 -1.332004 0.654986 -0.945255 0.294017 0.114468 -0.079354 -0.041726 0.127341 -0.258629 -0.590453 0.201148 -0.180344 0.572970 0.203066 0.174091 0.153571 0.151786 0.168656 0.144791 0.138925 0.192479 0.196457 0.155892 0.351131 0.152434 0.170518 0.158264 0.183540 0.193415 0.200850 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S F F F F O O O O O N N N N C C C C C C C C C C C C C C C C C 0.557008 0.747644 -0.103272 -0.126278 -0.069269 -0.073496 -0.104215 -0.254325 -0.140026 -0.209012 -0.187555 -0.179073 -0.036049 0.518833 -0.126555 0.050661 -0.069439 0.017978 0.190251 -1.332004 0.654986 -0.945255 0.446450 0.114468 -0.079354 -0.041726 0.127341 -0.088111 -0.590453 0.359413 0.397461 0.572970 -0.00000 8.97106158e-01 6.84699374e-01 4.47490514e-01 3.64211911e+02 -1.43512357e+01 2.49056351e+02 -2.67742972e+00 8.81769841e+00 2.35071975e+02 -1.9679 -1.1473 -0.0019 -0.0017 -0.0010 4.2728 10.6092 13.3609 16.9531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5514 13.3499 16.9051 24.8980 39.7365 42.2004 44.3891 59.8865 67.8795 79.1535 90.6456 97.6313 101.6552 113.8630 139.5109 160.7157 161.2998 174.4414 178.6467 186.3638 204.5383 208.3530 220.5915 237.4387 243.2841 252.2148 258.5099 268.7712 289.1911 296.3245 309.6047 315.0155 340.2042 346.6385 356.5343 359.4994 384.3256 411.8258 421.4567 433.3635 439.1207 444.2011 470.5844 481.7479 484.2149 490.7152 517.2318 520.3998 536.0123 538.8276 551.4265 574.8129 614.4227 629.6699 658.3846 686.5337 691.2868 701.2257 711.4359 723.3677 727.6515 740.2086 762.4351 770.0346 786.2537 851.0955 863.2548 867.8790 872.4018 873.1135 903.8002 931.9299 938.8402 955.6373 956.1615 995.0690 1049.3255 1065.7981 1081.2862 1108.4131 1117.9030 1141.3017 1144.8292 1149.0489 1149.8968 1160.9042 1174.4274 1188.9251 1204.8272 1217.8577 1221.3306 1230.1114 1249.3590 1259.5651 1265.9235 1278.5249 1304.3033 1318.5871 1329.2418 1344.6338 1375.4520 1408.1302 1410.1714 1423.0052 1441.4080 1445.8474 1461.2336 1465.7479 1479.9229 1484.9517 1489.8452 1493.6477 1505.4995 1508.7584 1509.6827 1519.8021 1520.1999 1525.1681 1614.1724 1647.5218 1678.1530 1735.7374 1744.9684 1785.0043 3029.7911 3039.7720 3055.0187 3072.5857 3074.2131 3092.3183 3106.0118 3115.3934 3124.7834 3125.6752 3154.9550 3160.9131 3186.1239 3205.4542 3218.3669 3256.9816 3599.5762 7.6181 5.6476 7.1170 7.7060 9.0191 3.4897 4.6857 6.5181 4.8317 4.3918 3.7838 6.9035 3.2604 5.1451 8.8029 3.1224 4.2412 10.2096 2.2190 1.7453 4.0159 5.9609 7.3107 3.5438 1.3091 2.6831 1.7049 7.7397 4.7723 13.6624 12.0386 3.3089 4.4109 5.3212 9.0892 8.1015 7.7931 4.3790 5.8612 3.7221 4.5949 3.3017 4.4196 2.3293 4.7485 2.7176 9.2403 14.4317 12.9141 12.9744 4.5644 5.9440 8.3242 8.8204 7.0525 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction saflufenacil CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 19 19 19 19 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 2 2 2 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 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 854 A 822 A 822 1319 854 128 128 3815.6978985782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663674733 0.000000 4.491573 0.000000 5.032703 8.149340 0.000000 10.781059 12.064064 6.597817 0.000000 10.788257 11.358575 7.097928 2.167749 0.000000 10.750311 12.054985 6.364008 2.167777 2.179530 0.000000 5.670010 1.448240 8.668596 11.860365 10.928141 11.817909 0.000000 4.484866 1.455721 8.619694 13.083514 12.400679 12.925172 2.538947 0.000000 4.275042 3.066159 6.277705 9.345378 8.856949 9.676025 3.254503 4.347696 0.000000 6.441835 7.399898 3.808341 5.881150 5.130181 5.044208 7.282622 8.074834 5.688852 0.000000 6.353255 8.404220 3.265419 4.890626 5.656837 5.711971 8.672064 9.332359 5.638353 4.577670 0.000000 4.809504 1.634476 8.700442 12.483887 11.948035 12.741264 2.510572 2.528891 3.142024 8.376229 8.546085 0.000000 3.127509 1.739385 6.415225 10.678452 10.122309 10.622549 2.593788 2.456624 2.274996 5.943096 6.892959 2.700798 0.000000 5.971582 7.542797 2.761002 4.907442 4.880422 4.895379 7.629016 8.391102 5.134797 2.285018 2.294369 8.107101 5.983571 0.000000 8.118625 9.155030 4.472265 3.628119 2.959537 2.913599 8.945489 10.015731 6.904345 2.294802 4.058928 9.904397 7.732132 2.374172 0.000000 4.251855 2.674624 8.635875 12.956207 12.643334 13.270801 3.879340 2.998544 3.850783 8.946038 8.653314 1.489723 3.229247 8.466758 10.475816 0.000000 4.051047 3.708773 8.013108 12.187609 12.090711 12.699605 4.793655 4.291708 3.605244 8.744501 7.701146 2.500579 3.689157 7.885571 10.029278 1.530913 0.000000 5.526396 3.725781 10.104504 14.436708 14.118040 14.789657 4.793339 3.729520 5.280922 10.454267 10.105563 2.470016 4.639236 9.991882 11.995281 1.529974 2.549112 0.000000 5.870628 2.691504 9.213022 12.253391 11.678295 12.693333 2.874008 3.851970 3.116373 8.672890 8.533173 1.471157 3.632488 8.247025 9.941917 2.556800 2.980217 3.238467 0.000000 4.539370 6.416577 2.356298 6.309159 6.278867 6.282593 6.702767 7.170805 4.205442 2.693343 2.713488 6.975504 4.772331 1.433384 3.675899 7.217661 6.678158 8.743390 7.286068 0.000000 2.771850 4.114414 4.124859 8.539695 8.290279 8.580603 4.668568 4.850482 2.373378 4.282403 4.532196 4.638637 2.443560 3.744501 5.798892 4.849198 4.520550 6.375635 5.169272 2.427863 0.000000 3.248541 2.767119 5.627357 9.493778 9.042161 9.612116 3.280107 3.767267 1.216655 5.245504 5.641902 3.244864 1.369952 4.907025 6.768827 3.742079 3.665074 5.251627 3.728796 3.757509 1.508113 0.000000 4.047246 5.132712 3.608349 7.181691 6.894567 7.246658 5.370763 6.011566 2.853816 3.226122 3.530555 5.676921 3.569336 2.455472 4.469554 6.055185 5.621519 7.583455 5.944982 1.382733 1.398605 2.456610 0.000000 6.743600 7.916207 3.505393 4.788986 4.282795 4.237201 7.825976 8.713752 5.787950 1.210745 3.598188 8.700471 6.425444 1.400636 1.404986 9.214389 8.818870 10.739659 8.864202 2.410412 4.468942 5.510250 3.201718 0.000000 8.684966 9.920457 4.743350 2.368871 2.375479 2.376811 9.756396 10.862453 7.388802 3.534817 3.561321 10.486958 8.487674 2.715962 1.382202 10.984069 10.361795 12.494719 10.411988 4.148949 6.390555 7.385992 5.025277 2.421012 0.000000 6.710532 8.465295 3.192654 4.121105 4.626090 4.667712 8.584809 9.393779 5.778650 3.606296 1.211920 8.808027 6.942927 1.420378 2.847923 9.076520 8.284343 10.571676 8.807150 2.436754 4.618250 5.738263 3.390179 2.514182 2.434642 0.000000 3.980239 6.826839 1.341616 7.025132 7.256087 6.898371 7.355189 7.354518 4.967421 3.476235 3.176836 7.370505 5.098682 2.445193 4.554714 7.361792 6.794714 8.850307 7.886518 1.390692 2.783335 4.286457 2.385797 3.331015 4.974772 3.171675 0.000000 8.130260 9.658818 4.251007 2.671208 3.377667 3.426641 9.632416 10.631126 6.943822 4.044778 2.368017 10.043634 8.191944 2.403818 2.399821 10.408845 9.632488 11.901432 9.943174 3.721665 5.950024 6.992061 4.638743 2.834528 1.347056 1.451631 4.467636 0.000000 1.760407 4.780599 3.610141 9.050873 9.030871 9.013774 5.611441 5.173334 3.583977 4.806468 4.791950 5.259650 3.087899 4.214513 6.372642 5.105475 4.724856 6.564121 6.024168 2.781332 1.400997 2.599697 2.399428 5.009719 6.929369 5.015667 2.386151 6.413296 0.000000 2.688065 6.147175 2.348454 8.385158 8.586417 8.271847 6.910953 6.490543 4.740239 4.486828 4.223908 6.644097 4.431795 3.724416 5.860180 6.438541 5.935501 7.871482 7.356371 2.422102 2.435082 3.860710 2.781596 4.562096 6.335412 4.432416 1.382299 5.792497 1.392212 0.000000 9.081987 9.810286 5.565815 4.231788 2.997998 2.846949 9.464719 10.606260 7.838843 2.722338 5.534962 10.722232 8.476345 3.713387 1.478230 11.402947 11.105542 12.908351 10.785833 4.856944 6.789601 7.660930 5.531070 2.446610 2.516235 4.324788 5.678410 3.762910 7.384233 6.913466 0.000000 10.206348 11.307981 6.114845 1.339367 1.352614 1.350645 11.046349 12.280978 8.759874 4.782129 4.841453 11.875630 9.930348 4.237461 2.488126 12.427035 11.795370 13.927921 11.717576 5.670381 7.890106 8.829074 6.512660 3.796323 1.521794 3.827545 6.462794 2.474117 8.450782 7.833282 2.904573 0.000000 3.502944 2.583330 8.186896 12.947925 12.645021 13.114088 3.987302 2.480023 4.072243 8.614973 8.610478 2.076203 2.865190 8.277508 10.296580 1.091417 2.142391 2.133490 3.413842 6.950593 4.551700 3.625944 5.871144 8.974864 10.884797 8.988738 6.943049 10.354941 4.589142 5.903362 11.182132 12.361855 0.000000 3.439974 3.589543 6.995229 11.120128 11.041302 11.615124 4.596373 4.346291 2.766375 7.721155 6.641092 2.728039 3.117864 6.798656 8.957620 2.181535 1.090479 3.499599 3.153012 5.602619 3.512886 2.789780 4.562926 7.753112 9.279665 7.199848 5.765089 8.552757 3.798791 4.992992 10.057806 10.719865 2.515465 0.000000 3.973971 4.536746 8.123178 12.660008 12.711476 13.183720 5.741745 4.865330 4.507493 9.285716 7.996333 3.433964 4.384762 8.334570 10.572008 2.156212 1.092505 2.808052 4.035204 7.076136 5.009529 4.405144 6.165271 9.338184 10.863128 8.674379 6.990559 10.064415 4.917990 6.007689 11.694877 12.317237 2.445414 1.770205 0.000000 5.070860 4.278723 8.683489 12.366837 12.275512 13.031213 5.142591 5.028980 3.899808 9.306654 7.981189 2.834774 4.450351 8.327623 10.423440 2.182303 1.092729 2.795697 2.774959 7.229612 5.203358 4.268502 6.143893 9.293039 10.665267 8.606583 7.474105 9.893767 5.566671 6.739595 11.528390 12.044984 3.063528 1.768089 1.765048 0.000000 5.937212 3.615850 10.613476 15.014174 14.572315 15.243078 4.611957 3.320283 5.748686 10.727246 10.801096 2.696942 4.794356 10.486177 12.395224 2.166329 3.490805 1.091141 3.604423 9.229416 6.813155 5.632056 8.040588 11.121774 12.993925 11.177722 9.345703 12.492458 7.016271 8.350381 13.211404 14.425607 2.456169 4.326457 3.785881 3.807360 0.000000 5.539136 4.583254 10.260704 14.888971 14.703756 15.266753 5.766013 4.417369 5.968119 10.975182 10.382758 3.419746 5.261351 10.408490 12.511748 2.163559 2.780664 1.093320 4.218157 9.111830 6.789499 5.840744 8.050786 11.231144 12.969154 10.933865 9.068122 12.306515 6.770602 7.995010 13.479700 14.426929 2.477074 3.793583 2.595890 3.100842 1.775560 0.000000 6.351175 4.247531 10.692885 14.629392 14.301317 15.107001 5.083353 4.504889 5.496613 10.943183 10.377032 2.765771 5.256177 10.379642 12.351243 2.180132 2.830513 1.093458 3.011306 9.207599 6.903521 5.699977 8.005889 11.156254 12.781446 10.872366 9.425966 12.157578 7.231488 8.539606 13.288891 14.172889 3.057086 3.818128 3.207970 2.636949 1.774747 1.765396 0.000000 5.652508 3.194958 8.550620 11.344695 10.866917 11.900829 3.366097 4.480632 2.468418 8.127063 7.604008 2.131315 3.628267 7.482371 9.219980 2.949342 2.825760 3.877024 1.089893 6.588998 4.646594 3.319395 5.282029 8.189967 9.586889 7.927199 7.250943 9.047614 5.577576 6.833074 10.150115 10.878793 3.775056 2.715759 3.904612 2.512414 4.436321 4.717954 3.649795 0.000000 6.529173 2.759346 9.619707 12.305255 11.546010 12.667595 2.383624 3.979166 3.395234 8.637556 8.919684 2.097499 3.895907 8.426126 9.913208 3.448527 4.030929 4.046306 1.086815 7.564063 5.546225 4.054622 6.187661 8.893297 10.453446 9.062419 8.288478 10.107386 6.538365 7.862970 10.638289 11.700579 4.172362 4.103199 5.089673 3.855795 4.178877 5.093051 3.813486 1.773105 0.000000 6.544471 3.535195 10.095816 13.135333 12.621164 13.667223 3.791160 4.471739 4.109006 9.730851 9.329575 2.080508 4.583746 9.207930 10.951237 2.726442 3.116143 2.894551 1.090921 8.236746 6.111042 4.718733 6.922991 9.885179 11.363166 9.688123 8.782685 10.832284 6.865818 8.192099 11.829900 12.658474 3.740520 3.593822 4.050897 2.644608 3.323294 3.846373 2.327939 1.791800 1.767231 0.000000 2.658572 2.331448 6.174127 10.930614 10.411630 10.721011 3.273826 2.455638 3.178294 5.891951 7.135248 3.424382 1.011257 6.107283 7.845368 3.693215 4.219594 5.025158 4.533414 4.825245 2.607764 2.084024 3.812330 6.485129 8.675135 7.152829 4.922472 8.422348 2.844958 4.110519 8.534629 10.138789 3.040240 3.687859 4.723096 5.113783 5.090426 5.516119 5.789548 4.590156 4.810447 5.422588 0.000000 4.908133 5.106294 4.488683 6.962836 6.450904 7.115884 5.069235 6.166441 2.585692 3.309999 3.802588 5.628691 3.774403 2.680785 4.322165 6.233014 5.846415 7.732402 5.664657 2.137439 2.140037 2.595947 1.082402 3.228525 4.868076 3.531110 3.370181 4.582741 3.378109 3.863733 5.316945 6.268659 6.197846 4.820617 6.536260 6.221471 8.168962 8.315518 8.039269 4.961587 5.763307 6.668396 4.223597 0.000000 8.835466 10.448470 4.938886 2.318387 3.614016 3.689966 10.442520 11.460001 7.619214 5.122307 2.645793 10.708906 9.007382 3.380829 3.381061 11.020547 10.133089 12.483659 10.528487 4.592478 6.742182 7.755433 5.477764 3.912213 2.123293 2.168788 5.241521 1.077753 7.167541 6.520918 4.638599 2.686995 11.024643 9.071670 10.526536 10.318681 13.136616 12.854690 12.684663 9.578338 10.734179 11.360800 9.279080 5.409085 0.000000 2.819499 6.830907 2.584577 9.023668 9.372759 8.862279 7.717087 6.996553 5.681045 5.301451 4.886688 7.290306 5.165329 4.581667 6.632365 6.904146 6.394713 8.251316 8.107878 3.395399 3.420367 4.756588 3.862323 5.388313 7.063718 5.176461 2.137469 6.493291 2.163011 1.081085 7.654481 8.523153 6.275139 5.545218 6.291702 7.254283 8.727373 8.243366 8.984713 7.632318 8.679515 8.882081 4.711777 4.944287 7.158857 0.000000 9.899083 10.301052 6.503604 4.016924 2.321768 2.773106 9.831451 11.183806 8.250599 3.601695 6.038414 11.169049 9.069348 4.404411 2.113702 11.936331 11.630882 13.423397 11.104449 5.614868 7.468354 8.212591 6.164941 3.248445 2.763525 4.838656 6.559761 4.068367 8.187777 7.802532 1.086769 2.702447 11.795039 10.593887 12.279040 11.972430 13.730134 14.045859 13.732695 10.449538 10.888780 12.133843 9.219279 5.785816 4.807290 8.593985 0.000000 9.552737 10.614686 5.657795 4.323579 3.404163 2.512960 10.343283 11.326629 8.706362 3.290918 5.981174 11.558916 9.213244 4.265528 2.119737 12.167270 11.855359 13.682386 11.699842 5.394107 7.448960 8.436931 6.237099 3.059101 2.914372 4.794548 6.000272 4.151942 7.880596 7.249726 1.089747 3.060261 11.881682 10.798155 12.381382 12.328079 13.984341 14.205143 14.112082 11.068484 11.590432 12.746212 9.180480 6.163398 4.946274 7.871626 1.782959 0.000000 8.653592 9.135639 5.621612 5.267703 3.933112 3.921767 8.749404 9.866925 7.430047 2.224551 5.923062 10.163413 7.859038 3.838904 2.077500 10.898785 10.736954 12.385078 10.298698 4.734068 6.392563 7.175591 5.239187 2.449543 3.361437 4.747321 5.565919 4.473943 7.021769 6.675293 1.084978 3.949412 10.635194 9.721008 11.356760 11.207826 12.611396 12.988031 12.802877 9.751463 10.098332 11.366417 7.874946 5.019153 5.440299 7.442324 1.774937 1.775572 0.000000 C17H17ClF4N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8634,2.7043,-.6665;-4.6236,-1.4199,-.9252;2.1534,3.0923,-.574;7.1177,-.5978,1.7218;6.6065,-2.3262,.5175;7.3878,-.5245,-.4279;-4.1912,-2.791,-1.1005;-5.45,-.7411,-1.9128;-2.1715,-1.2113,.9038;2.6157,-.3851,-2.0564;2.6705,1.3885,2.1633;-5.294,-1.2614,.557;-3.2216,-.3906,-.94;2.616,.4479,.0714;4.5026,-.7071,-.7907;-5.7974,.0848,.9487;-4.9971,.6727,2.1139;-7.298,.0119,1.2379;-5.0214,-2.2627,1.5998;1.2872,.9467,-.1289;-1.1153,.604,-.2016;-2.2146,-.4107,-.0113;.183,.1245,.0002;3.2014,-.2244,-1.009;5.16,-.4458,.3967;3.2473,.7552,1.3061;1.0885,2.2873,-.4408;4.6,.2393,1.4125;-1.2752,1.9648,-.4941;-.1782,2.8141,-.6105;5.1353,-1.4081,-1.9281;6.5782,-.9744,.5552;-5.6569,.7255,.0764;-3.9274,.6789,1.9024;-5.3186,1.7013,2.293;-5.1589,.108,3.0354;-7.8337,-.3738,.3691;-7.6823,1.0078,1.4741;-7.5069,-.636,2.0937;-4.1289,-2.0157,2.1745;-4.887,-3.2361,1.1354;-5.895,-2.3081,2.2516;-3.2274,.2805,-1.6965;.3165,-.9166,.2647;5.1307,.4296,2.331;-.2997,3.8672,-.8222;5.617,-2.3191,-1.5829;5.8656,-.761,-2.4133;4.348,-1.6564,-2.6322; 0.2676761 0.0484627 0.0459810 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= 822 RedAO= T EigKep= 1.20D-06 NBF= 822 NBsUse= 819 1.00D-06 EigRej= 6.38D-07 NBFU= 819 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= 820 820 820 820 820 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2511.48315795513 -2511.48315795500 0.000000000124 -2511.48315796 2 2.503977309745e+03 -1.354808584165e+04 4.716993842846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548272704 LenY= 7547542534 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. PT712.800S 2024-09-17T14:36:04.000 -101.58864 -89.09921 -24.75524 -24.75305 -24.75273 -24.72776 -19.13576 -19.13443 -19.13284 -19.13147 -19.12646 -14.42163 -14.40944 -14.37729 -14.36363 -10.47862 -10.35460 -10.32106 -10.31878 -10.30596 -10.29913 -10.28607 -10.26101 -10.23825 -10.23532 -10.23339 -10.22740 -10.22592 -10.22554 -10.20831 -10.17552 -10.17371 -9.50350 -8.15769 -7.26817 -7.25833 -7.25778 -6.12096 -6.11976 -6.11954 -1.36309 -1.27513 -1.27188 -1.26986 -1.15128 -1.11761 -1.08365 -1.07989 -1.03332 -1.01995 -0.98671 -0.96046 -0.94846 -0.93043 -0.87975 -0.85942 -0.81199 -0.80234 -0.80099 -0.76520 -0.75611 -0.73866 -0.71055 -0.70715 -0.69817 -0.68294 -0.66777 -0.65691 -0.64473 -0.64048 -0.63778 -0.62520 -0.60575 -0.59227 -0.58342 -0.57503 -0.56609 -0.55693 -0.53791 -0.52937 -0.51981 -0.51678 -0.51174 -0.50926 -0.50020 -0.49720 -0.49046 -0.48658 -0.48281 -0.47807 -0.47753 -0.47127 -0.46938 -0.46578 -0.46405 -0.46094 -0.45913 -0.45664 -0.45454 -0.44764 -0.44499 -0.44107 -0.43003 -0.42587 -0.42500 -0.42193 -0.41851 -0.40749 -0.40030 -0.39428 -0.38748 -0.37169 -0.36935 -0.36817 -0.36250 -0.35455 -0.35112 -0.34566 -0.33195 -0.32547 -0.32036 -0.31002 -0.30581 -0.30210 -0.29065 -0.28462 -0.28197 -0.26859 -0.09281 -0.07317 -0.06291 -0.02793 -0.02295 -0.01299 -0.00870 -0.00157 0.00321 0.00773 0.01366 0.01596 0.01938 0.02192 0.02704 0.03235 0.03566 0.03820 0.04137 0.04299 0.04760 0.04855 0.05092 0.05166 0.05489 0.05760 0.06064 0.06202 0.06732 0.06931 0.07319 0.07678 0.07737 0.07992 0.08064 0.08265 0.08618 0.08680 0.09413 0.09555 0.09947 0.10087 0.10160 0.10309 0.10744 0.10878 0.11061 0.11265 0.11404 0.11815 0.12008 0.12195 0.12445 0.12726 0.13153 0.13289 0.13693 0.13829 0.14045 0.14301 0.14589 0.14881 0.14998 0.15091 0.15280 0.15672 0.15982 0.16293 0.16582 0.16916 0.17067 0.17252 0.17729 0.17832 0.18188 0.18401 0.18721 0.18884 0.18959 0.19133 0.19523 0.19648 0.19901 0.20195 0.20550 0.20708 0.20769 0.20948 0.21205 0.21588 0.21672 0.22045 0.22503 0.22577 0.22827 0.23184 0.23274 0.23474 0.23662 0.23942 0.24225 0.24344 0.24646 0.24716 0.24888 0.25359 0.25611 0.26028 0.26382 0.26462 0.26724 0.26896 0.27472 0.27876 0.27966 0.28229 0.28371 0.28513 0.28672 0.29076 0.29494 0.29861 0.30183 0.30374 0.30716 0.30842 0.30906 0.31479 0.31930 0.32084 0.32241 0.32640 0.32811 0.33008 0.33553 0.33596 0.33960 0.34186 0.34463 0.34575 0.34935 0.35133 0.35441 0.35704 0.36170 0.36225 0.36432 0.36509 0.36824 0.37214 0.37390 0.38161 0.38325 0.38775 0.38890 0.39522 0.39623 0.39825 0.40142 0.40494 0.40875 0.41115 0.41299 0.41967 0.42429 0.42782 0.43246 0.43865 0.44360 0.44511 0.45160 0.45529 0.45580 0.46000 0.46327 0.46632 0.47393 0.48142 0.48319 0.48588 0.48934 0.49904 0.50568 0.51158 0.51520 0.51772 0.52241 0.52308 0.52655 0.53050 0.53635 0.53785 0.54232 0.55303 0.55551 0.55601 0.56076 0.56659 0.56838 0.57110 0.57605 0.58625 0.59289 0.59639 0.60797 0.61401 0.62113 0.62345 0.62776 0.63231 0.63421 0.64371 0.64435 0.64674 0.65823 0.65938 0.66470 0.66527 0.67162 0.67728 0.68051 0.68196 0.68550 0.68918 0.69518 0.69709 0.70206 0.70803 0.71205 0.71849 0.72132 0.72759 0.73229 0.73420 0.74177 0.74798 0.74940 0.75308 0.75797 0.75967 0.76454 0.76613 0.77282 0.78119 0.78635 0.79482 0.79690 0.80207 0.81061 0.82511 0.83257 0.84996 0.85394 0.85874 0.86080 0.86943 0.87165 0.87642 0.88274 0.88486 0.89149 0.89320 0.90599 0.91588 0.92071 0.92208 0.92566 0.93695 0.94314 0.95283 0.95752 0.96332 0.97904 0.98411 0.98804 0.98934 0.99953 1.00579 1.00686 1.01539 1.02808 1.03432 1.03982 1.04449 1.05040 1.05537 1.06327 1.06624 1.07702 1.08187 1.09449 1.09915 1.11576 1.11739 1.12453 1.12988 1.14009 1.14300 1.14620 1.15810 1.16372 1.16573 1.17198 1.19065 1.19925 1.20106 1.20708 1.21153 1.21397 1.22232 1.22877 1.23096 1.24053 1.24157 1.24869 1.25012 1.25656 1.27352 1.27475 1.28267 1.28922 1.29396 1.31027 1.31886 1.32569 1.33710 1.34064 1.35978 1.36575 1.37428 1.37859 1.38621 1.38915 1.40004 1.40839 1.41201 1.42116 1.42640 1.43387 1.43905 1.43966 1.44574 1.45639 1.46091 1.46575 1.46823 1.47238 1.47536 1.47631 1.48489 1.49597 1.49977 1.50582 1.50708 1.51375 1.51762 1.52087 1.52492 1.53022 1.53797 1.54465 1.54704 1.55139 1.56184 1.56739 1.57078 1.57920 1.58322 1.59126 1.59745 1.60238 1.60715 1.61631 1.62259 1.63375 1.64028 1.64229 1.65048 1.65364 1.66916 1.67073 1.67517 1.68049 1.68891 1.69399 1.69975 1.70532 1.70903 1.71498 1.73157 1.73797 1.74283 1.74780 1.76504 1.77380 1.78316 1.78595 1.79353 1.79903 1.82266 1.82723 1.83265 1.83766 1.84650 1.84872 1.85824 1.86310 1.86640 1.88221 1.88963 1.89955 1.91265 1.91812 1.92199 1.93037 1.93696 1.94386 1.94706 1.95913 1.96564 1.97253 1.98467 1.99039 2.00447 2.01078 2.01891 2.02731 2.03057 2.05028 2.06859 2.07557 2.08224 2.09423 2.10494 2.10671 2.11566 2.12582 2.12899 2.13387 2.15176 2.15788 2.17103 2.17660 2.19022 2.19991 2.20276 2.21695 2.22704 2.26861 2.27179 2.27517 2.29358 2.29438 2.29678 2.31175 2.34277 2.34980 2.36326 2.37063 2.40575 2.41472 2.41900 2.43004 2.43404 2.44499 2.45656 2.46746 2.47716 2.48138 2.49794 2.50315 2.52255 2.52434 2.53291 2.54076 2.54667 2.54773 2.56091 2.56451 2.58634 2.59119 2.59955 2.60407 2.61013 2.61924 2.63145 2.63654 2.64309 2.65364 2.65737 2.67487 2.67834 2.68119 2.69147 2.70495 2.71363 2.72218 2.72575 2.73439 2.73713 2.74511 2.75072 2.75347 2.76097 2.76905 2.77535 2.77823 2.80219 2.80611 2.81319 2.81934 2.82559 2.83056 2.84174 2.86422 2.86545 2.87669 2.88290 2.88669 2.89003 2.89962 2.91224 2.91579 2.92782 2.93429 2.93989 2.94664 2.95606 2.96154 2.97419 2.97824 2.98395 2.99325 3.01066 3.02638 3.03316 3.05328 3.06127 3.07842 3.08828 3.10850 3.12788 3.14592 3.17614 3.18011 3.20263 3.22385 3.23967 3.28503 3.33862 3.34081 3.35554 3.36070 3.36859 3.38687 3.41847 3.43293 3.45492 3.47218 3.50262 3.51555 3.52624 3.52923 3.56309 3.58403 3.59108 3.59692 3.61859 3.63635 3.65908 3.66669 3.67460 3.70090 3.70887 3.72262 3.73132 3.73908 3.75341 3.76364 3.76704 3.77217 3.78140 3.79588 3.79843 3.80554 3.82748 3.83622 3.84201 3.84847 3.86573 3.87510 3.88736 3.91009 3.92723 3.93084 3.94602 3.95194 3.96358 3.99635 4.00177 4.01547 4.05653 4.09769 4.09904 4.10837 4.15028 4.15619 4.17767 4.21426 4.25050 4.30788 4.32374 4.44635 4.63570 4.71130 4.82380 4.82492 4.85699 4.87434 4.88521 4.89333 4.92173 5.00372 5.05223 5.05402 5.05944 5.07462 5.09219 5.09785 5.14874 5.16653 5.18546 5.26104 5.30458 5.33906 5.34727 5.78811 5.79156 5.82507 6.28060 6.31672 6.33005 6.34009 6.35561 6.37717 6.40212 6.45538 6.47517 6.69262 6.74662 6.77099 8.19646 9.81683 17.37047 17.42074 17.58319 23.48405 23.50489 23.69907 23.80211 23.83421 23.85011 23.87437 23.89612 23.91066 23.93356 23.95547 23.96642 23.99123 24.00375 24.05786 24.13117 24.14450 25.91756 26.34957 26.71762 35.48059 35.54890 35.55956 35.57807 49.89354 49.92638 50.01733 50.02930 50.04472 66.71398 66.73205 66.79755 66.80286 189.30421 215.81999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S F F F F O O O O O N N N 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 0.557008 0.747644 -0.103272 -0.126278 -0.069269 -0.073496 -0.104215 -0.254325 -0.140026 -0.209012 -0.187555 -0.179073 -0.387179 0.518833 -0.126555 -0.152406 -0.548887 -0.434394 -0.354577 -1.332005 0.654986 -0.945255 0.294017 0.114468 -0.079354 -0.041726 0.127341 -0.258629 -0.590453 0.201148 -0.180344 0.572970 0.203066 0.174091 0.153571 0.151786 0.168656 0.144791 0.138925 0.192479 0.196457 0.155892 0.351130 0.152434 0.170518 0.158264 0.183540 0.193415 0.200850 -0.00000 2.2802 1.7403 1.1374 3.0857 -185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533 13.4533 -4.3216 -9.1317 -18.2269 -26.0493 -8.3533 102.0841 13.6290 -0.5503 38.9577 14.5726 85.8821 42.8671 -14.7972 -1.2466 37.9311 -22624.7526 -2941.1069 -1875.6979 -230.4146 -830.1839 -172.9180 -71.3677 -5.3537 -44.7517 -4327.6236 -4069.0952 -810.4500 -79.7618 -91.4890 -74.7145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction saflufenacil CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2511.483158 RMSD=4.938e-10 Dipole=0.8801257,0.0999634,0.8302087 Quadrupole=8.193954,2.2654971,-10.4594511,10.0788174,-21.9167631,1.6593609 PG=C01 [X(C17H17Cl1F4N4O5S1)] 0 -3.2597616779 1.6347517888 1.9310515656 0 -4.7073209515 -0.5552845106 -1.7134703966 0 1.6958806482 2.389992498 2.3775074993 0 7.1361271576 -0.8713307527 0.561282092 0 6.646464272 -0.841902526 -1.5502342015 0 7.1871859804 1.0039030566 -0.5250645734 0 -4.1878710213 -1.0812332512 -2.9588410909 0 -5.6774450982 0.5295811572 -1.6810708754 0 -2.1115161851 -1.6718376438 -0.523327963 0 2.2821570158 1.8469414322 -1.3460441849 0 2.6115058468 -0.74422404 2.4132712608 0 -5.2392635859 -1.7979713722 -0.7946248273 0 -3.3987434478 0.1782157611 -0.8330939697 0 2.4259025221 0.5044190658 0.4973973838 0 4.3036715681 0.8506753589 -0.9135538732 0 -5.8059767165 -1.4754575364 0.5448142538 0 -4.9438668927 -2.0408424208 1.6765385139 0 -7.2605467577 -1.9442510088 0.6174644018 0 -4.7877907988 -3.1692989596 -1.0773528354 0 1.0487950853 0.7707022873 0.7927923985 0 -1.3148191972 0.3497420301 0.4313514685 0 -2.3070331344 -0.4853118339 -0.3384543612 0 0.0306005791 0.0884596748 0.1526549529 0 2.9533603545 1.1270086002 -0.6410009937 0 5.0518740399 0.0756796038 -0.0474951833 0 3.1493102582 -0.2890870234 1.4271842155 0 0.7156844639 1.7183495194 1.7545746976 0 4.5422400798 -0.482787445 1.0673807412 0 -1.6091061074 1.2965826222 1.4211401534 0 -0.5989697002 1.9816373384 2.0909003765 0 4.8746835644 1.511787736 -2.1060472518 0 6.5159075328 -0.1602219198 -0.3892733961 0 -5.8025895723 -0.3866453894 0.6200984843 0 -3.9038836422 -1.7264230732 1.583155124 0 -5.3260759896 -1.6856806283 2.6364044935 0 -4.9694725073 -3.1331704863 1.6914162175 0 -7.84703287 -1.487154191 -0.1810875673 0 -7.6969211748 -1.6622171423 1.5794327297 0 -7.3328591458 -3.0314978351 0.5262690735 0 -3.8653496572 -3.4086506869 -0.5485049829 0 -4.6236204101 -3.2792250685 -2.1460578114 0 -5.5868683199 -3.8491714214 -0.7784248002 0 -3.5315670259 1.1676872265 -0.6720188356 0 0.2708931284 -0.6686360322 -0.5826412173 0 5.1439820438 -1.0857539079 1.7276001355 0 -0.8230343125 2.70248136 2.8648014416 0 5.4580810187 0.7995064269 -2.6834282146 0 5.5006881843 2.3531243358 -1.8097019376 0 4.0440595174 1.8721327764 -2.703869775 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H17ClF4N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2598,1.6348,1.9311;-4.7073,-.5553,-1.7135;1.6959,2.39,2.3775;7.1361,-.8713,.5613;6.6465,-.8419,-1.5502;7.1872,1.0039,-.5251;-4.1879,-1.0812,-2.9588;-5.6774,.5296,-1.6811;-2.1115,-1.6718,-.5233;2.2822,1.8469,-1.346;2.6115,-.7442,2.4133;-5.2393,-1.798,-.7946;-3.3987,.1782,-.8331;2.4259,.5044,.4974;4.3037,.8507,-.9136;-5.806,-1.4755,.5448;-4.9439,-2.0408,1.6765;-7.2605,-1.9443,.6175;-4.7878,-3.1693,-1.0774;1.0488,.7707,.7928;-1.3148,.3497,.4314;-2.307,-.4853,-.3385;.0306,.0885,.1527;2.9534,1.127,-.641;5.0519,.0757,-.0475;3.1493,-.2891,1.4272;.7157,1.7184,1.7546;4.5422,-.4828,1.0674;-1.6091,1.2966,1.4211;-.599,1.9816,2.0909;4.8747,1.5118,-2.106;6.5159,-.1602,-.3893;-5.8026,-.3866,.6201;-3.9039,-1.7264,1.5832;-5.3261,-1.6857,2.6364;-4.9695,-3.1332,1.6914;-7.847,-1.4872,-.1811;-7.6969,-1.6622,1.5794;-7.3329,-3.0315,.5263;-3.8653,-3.4087,-.5485;-4.6236,-3.2792,-2.1461;-5.5869,-3.8492,-.7784;-3.5316,1.1677,-.672;.2709,-.6686,-.5826;5.144,-1.0858,1.7276;-.823,2.7025,2.8648;5.4581,.7995,-2.6834;5.5007,2.3531,-1.8097;4.0441,1.8721,-2.7039; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 saflufenacil CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 19 19 19 19 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 2 2 2 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 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 854 A 822 A 822 1319 854 128 128 3815.6978985782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663674733 0.000000 4.491573 0.000000 5.032703 8.149340 0.000000 10.781059 12.064064 6.597817 0.000000 10.788257 11.358575 7.097928 2.167749 0.000000 10.750311 12.054985 6.364008 2.167777 2.179530 0.000000 5.670010 1.448240 8.668596 11.860365 10.928141 11.817909 0.000000 4.484866 1.455721 8.619694 13.083514 12.400679 12.925172 2.538947 0.000000 4.275042 3.066159 6.277705 9.345378 8.856949 9.676025 3.254503 4.347696 0.000000 6.441835 7.399898 3.808341 5.881150 5.130181 5.044208 7.282622 8.074834 5.688852 0.000000 6.353255 8.404220 3.265419 4.890626 5.656837 5.711971 8.672064 9.332359 5.638353 4.577670 0.000000 4.809504 1.634476 8.700442 12.483887 11.948035 12.741264 2.510572 2.528891 3.142024 8.376229 8.546085 0.000000 3.127509 1.739385 6.415225 10.678452 10.122309 10.622549 2.593788 2.456624 2.274996 5.943096 6.892959 2.700798 0.000000 5.971582 7.542797 2.761002 4.907442 4.880422 4.895379 7.629016 8.391102 5.134797 2.285018 2.294369 8.107101 5.983571 0.000000 8.118625 9.155030 4.472265 3.628119 2.959537 2.913599 8.945489 10.015731 6.904345 2.294802 4.058928 9.904397 7.732132 2.374172 0.000000 4.251855 2.674624 8.635875 12.956207 12.643334 13.270801 3.879340 2.998544 3.850783 8.946038 8.653314 1.489723 3.229247 8.466758 10.475816 0.000000 4.051047 3.708773 8.013108 12.187609 12.090711 12.699605 4.793655 4.291708 3.605244 8.744501 7.701146 2.500579 3.689157 7.885571 10.029278 1.530913 0.000000 5.526396 3.725781 10.104504 14.436708 14.118040 14.789657 4.793339 3.729520 5.280922 10.454267 10.105563 2.470016 4.639236 9.991882 11.995281 1.529974 2.549112 0.000000 5.870628 2.691504 9.213022 12.253391 11.678295 12.693333 2.874008 3.851970 3.116373 8.672890 8.533173 1.471157 3.632488 8.247025 9.941917 2.556800 2.980217 3.238467 0.000000 4.539370 6.416577 2.356298 6.309159 6.278867 6.282593 6.702767 7.170805 4.205442 2.693343 2.713488 6.975504 4.772331 1.433384 3.675899 7.217661 6.678158 8.743390 7.286068 0.000000 2.771850 4.114414 4.124859 8.539695 8.290279 8.580603 4.668568 4.850482 2.373378 4.282403 4.532196 4.638637 2.443560 3.744501 5.798892 4.849198 4.520550 6.375635 5.169272 2.427863 0.000000 3.248541 2.767119 5.627357 9.493778 9.042161 9.612116 3.280107 3.767267 1.216655 5.245504 5.641902 3.244864 1.369952 4.907025 6.768827 3.742079 3.665074 5.251627 3.728796 3.757509 1.508113 0.000000 4.047246 5.132712 3.608349 7.181691 6.894567 7.246658 5.370763 6.011566 2.853816 3.226122 3.530555 5.676921 3.569336 2.455472 4.469554 6.055185 5.621519 7.583455 5.944982 1.382733 1.398605 2.456610 0.000000 6.743600 7.916207 3.505393 4.788986 4.282795 4.237201 7.825976 8.713752 5.787950 1.210745 3.598188 8.700471 6.425444 1.400636 1.404986 9.214389 8.818870 10.739659 8.864202 2.410412 4.468942 5.510250 3.201718 0.000000 8.684966 9.920457 4.743350 2.368871 2.375479 2.376811 9.756396 10.862453 7.388802 3.534817 3.561321 10.486958 8.487674 2.715962 1.382202 10.984069 10.361795 12.494719 10.411988 4.148949 6.390555 7.385992 5.025277 2.421012 0.000000 6.710532 8.465295 3.192654 4.121105 4.626090 4.667712 8.584809 9.393779 5.778650 3.606296 1.211920 8.808027 6.942927 1.420378 2.847923 9.076520 8.284343 10.571676 8.807150 2.436754 4.618250 5.738263 3.390179 2.514182 2.434642 0.000000 3.980239 6.826839 1.341616 7.025132 7.256087 6.898371 7.355189 7.354518 4.967421 3.476235 3.176836 7.370505 5.098682 2.445193 4.554714 7.361792 6.794714 8.850307 7.886518 1.390692 2.783335 4.286457 2.385797 3.331015 4.974772 3.171675 0.000000 8.130260 9.658818 4.251007 2.671208 3.377667 3.426641 9.632416 10.631126 6.943822 4.044778 2.368017 10.043634 8.191944 2.403818 2.399821 10.408845 9.632488 11.901432 9.943174 3.721665 5.950024 6.992061 4.638743 2.834528 1.347056 1.451631 4.467636 0.000000 1.760407 4.780599 3.610141 9.050873 9.030871 9.013774 5.611441 5.173334 3.583977 4.806468 4.791950 5.259650 3.087899 4.214513 6.372642 5.105475 4.724856 6.564121 6.024168 2.781332 1.400997 2.599697 2.399428 5.009719 6.929369 5.015667 2.386151 6.413296 0.000000 2.688065 6.147175 2.348454 8.385158 8.586417 8.271847 6.910953 6.490543 4.740239 4.486828 4.223908 6.644097 4.431795 3.724416 5.860180 6.438541 5.935501 7.871482 7.356371 2.422102 2.435082 3.860710 2.781596 4.562096 6.335412 4.432416 1.382299 5.792497 1.392212 0.000000 9.081987 9.810286 5.565815 4.231788 2.997998 2.846949 9.464719 10.606260 7.838843 2.722338 5.534962 10.722232 8.476345 3.713387 1.478230 11.402947 11.105542 12.908351 10.785833 4.856944 6.789601 7.660930 5.531070 2.446610 2.516235 4.324788 5.678410 3.762910 7.384233 6.913466 0.000000 10.206348 11.307981 6.114845 1.339367 1.352614 1.350645 11.046349 12.280978 8.759874 4.782129 4.841453 11.875630 9.930348 4.237461 2.488126 12.427035 11.795370 13.927921 11.717576 5.670381 7.890106 8.829074 6.512660 3.796323 1.521794 3.827545 6.462794 2.474117 8.450782 7.833282 2.904573 0.000000 3.502944 2.583330 8.186896 12.947925 12.645021 13.114088 3.987302 2.480023 4.072243 8.614973 8.610478 2.076203 2.865190 8.277508 10.296580 1.091417 2.142391 2.133490 3.413842 6.950593 4.551700 3.625944 5.871144 8.974864 10.884797 8.988738 6.943049 10.354941 4.589142 5.903362 11.182132 12.361855 0.000000 3.439974 3.589543 6.995229 11.120128 11.041302 11.615124 4.596373 4.346291 2.766375 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4.794356 10.486177 12.395224 2.166329 3.490805 1.091141 3.604423 9.229416 6.813155 5.632056 8.040588 11.121774 12.993925 11.177722 9.345703 12.492458 7.016271 8.350381 13.211404 14.425607 2.456169 4.326457 3.785881 3.807360 0.000000 5.539136 4.583254 10.260704 14.888971 14.703756 15.266753 5.766013 4.417369 5.968119 10.975182 10.382758 3.419746 5.261351 10.408490 12.511748 2.163559 2.780664 1.093320 4.218157 9.111830 6.789499 5.840744 8.050786 11.231144 12.969154 10.933865 9.068122 12.306515 6.770602 7.995010 13.479700 14.426929 2.477074 3.793583 2.595890 3.100842 1.775560 0.000000 6.351175 4.247531 10.692885 14.629392 14.301317 15.107001 5.083353 4.504889 5.496613 10.943183 10.377032 2.765771 5.256177 10.379642 12.351243 2.180132 2.830513 1.093458 3.011306 9.207599 6.903521 5.699977 8.005889 11.156254 12.781446 10.872366 9.425966 12.157578 7.231488 8.539606 13.288891 14.172889 3.057086 3.818128 3.207970 2.636949 1.774747 1.765396 0.000000 5.652508 3.194958 8.550620 11.344695 10.866917 11.900829 3.366097 4.480632 2.468418 8.127063 7.604008 2.131315 3.628267 7.482371 9.219980 2.949342 2.825760 3.877024 1.089893 6.588998 4.646594 3.319395 5.282029 8.189967 9.586889 7.927199 7.250943 9.047614 5.577576 6.833074 10.150115 10.878793 3.775056 2.715759 3.904612 2.512414 4.436321 4.717954 3.649795 0.000000 6.529173 2.759346 9.619707 12.305255 11.546010 12.667595 2.383624 3.979166 3.395234 8.637556 8.919684 2.097499 3.895907 8.426126 9.913208 3.448527 4.030929 4.046306 1.086815 7.564063 5.546225 4.054622 6.187661 8.893297 10.453446 9.062419 8.288478 10.107386 6.538365 7.862970 10.638289 11.700579 4.172362 4.103199 5.089673 3.855795 4.178877 5.093051 3.813486 1.773105 0.000000 6.544471 3.535195 10.095816 13.135333 12.621164 13.667223 3.791160 4.471739 4.109006 9.730851 9.329575 2.080508 4.583746 9.207930 10.951237 2.726442 3.116143 2.894551 1.090921 8.236746 6.111042 4.718733 6.922991 9.885179 11.363166 9.688123 8.782685 10.832284 6.865818 8.192099 11.829900 12.658474 3.740520 3.593822 4.050897 2.644608 3.323294 3.846373 2.327939 1.791800 1.767231 0.000000 2.658572 2.331448 6.174127 10.930614 10.411630 10.721011 3.273826 2.455638 3.178294 5.891951 7.135248 3.424382 1.011257 6.107283 7.845368 3.693215 4.219594 5.025158 4.533414 4.825245 2.607764 2.084024 3.812330 6.485129 8.675135 7.152829 4.922472 8.422348 2.844958 4.110519 8.534629 10.138789 3.040240 3.687859 4.723096 5.113783 5.090426 5.516119 5.789548 4.590156 4.810447 5.422588 0.000000 4.908133 5.106294 4.488683 6.962836 6.450904 7.115884 5.069235 6.166441 2.585692 3.309999 3.802588 5.628691 3.774403 2.680785 4.322165 6.233014 5.846415 7.732402 5.664657 2.137439 2.140037 2.595947 1.082402 3.228525 4.868076 3.531110 3.370181 4.582741 3.378109 3.863733 5.316945 6.268659 6.197846 4.820617 6.536260 6.221471 8.168962 8.315518 8.039269 4.961587 5.763307 6.668396 4.223597 0.000000 8.835466 10.448470 4.938886 2.318387 3.614016 3.689966 10.442520 11.460001 7.619214 5.122307 2.645793 10.708906 9.007382 3.380829 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11.795039 10.593887 12.279040 11.972430 13.730134 14.045859 13.732695 10.449538 10.888780 12.133843 9.219279 5.785816 4.807290 8.593985 0.000000 9.552737 10.614686 5.657795 4.323579 3.404163 2.512960 10.343283 11.326629 8.706362 3.290918 5.981174 11.558916 9.213244 4.265528 2.119737 12.167270 11.855359 13.682386 11.699842 5.394107 7.448960 8.436931 6.237099 3.059101 2.914372 4.794548 6.000272 4.151942 7.880596 7.249726 1.089747 3.060261 11.881682 10.798155 12.381382 12.328079 13.984341 14.205143 14.112082 11.068484 11.590432 12.746212 9.180480 6.163398 4.946274 7.871626 1.782959 0.000000 8.653592 9.135639 5.621612 5.267703 3.933112 3.921767 8.749404 9.866925 7.430047 2.224551 5.923062 10.163413 7.859038 3.838904 2.077500 10.898785 10.736954 12.385078 10.298698 4.734068 6.392563 7.175591 5.239187 2.449543 3.361437 4.747321 5.565919 4.473943 7.021769 6.675293 1.084978 3.949412 10.635194 9.721008 11.356760 11.207826 12.611396 12.988031 12.802877 9.751463 10.098332 11.366417 7.874946 5.019153 5.440299 7.442324 1.774937 1.775572 0.000000 C17H17ClF4N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8634,2.7043,-.6665;-4.6236,-1.4199,-.9252;2.1534,3.0923,-.574;7.1177,-.5978,1.7218;6.6065,-2.3262,.5175;7.3878,-.5245,-.4279;-4.1912,-2.791,-1.1005;-5.45,-.7411,-1.9128;-2.1715,-1.2113,.9038;2.6157,-.3851,-2.0564;2.6705,1.3885,2.1633;-5.294,-1.2614,.557;-3.2216,-.3906,-.94;2.616,.4479,.0714;4.5026,-.7071,-.7907;-5.7974,.0848,.9487;-4.9971,.6727,2.1139;-7.298,.0119,1.2379;-5.0214,-2.2627,1.5998;1.2872,.9467,-.1289;-1.1153,.604,-.2016;-2.2146,-.4107,-.0113;.183,.1245,.0002;3.2014,-.2244,-1.009;5.16,-.4458,.3967;3.2473,.7552,1.3061;1.0885,2.2873,-.4408;4.6,.2393,1.4125;-1.2752,1.9648,-.4941;-.1782,2.8141,-.6105;5.1353,-1.4081,-1.9281;6.5782,-.9744,.5552;-5.6569,.7255,.0764;-3.9274,.6789,1.9024;-5.3186,1.7013,2.293;-5.1589,.108,3.0354;-7.8337,-.3738,.3691;-7.6823,1.0078,1.4741;-7.5069,-.636,2.0937;-4.1289,-2.0157,2.1745;-4.887,-3.2361,1.1354;-5.895,-2.3081,2.2516;-3.2274,.2805,-1.6965;.3165,-.9166,.2647;5.1307,.4296,2.331;-.2997,3.8672,-.8222;5.617,-2.3191,-1.5829;5.8656,-.761,-2.4133;4.348,-1.6564,-2.6322; 0.2676761 0.0484627 0.0459810 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= 822 RedAO= T EigKep= 1.20D-06 NBF= 822 NBsUse= 819 1.00D-06 EigRej= 6.38D-07 NBFU= 819 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= 820 820 820 820 820 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2511.48315795514 -2511.48315796 1 2.503977309565e+03 -1.354808584165e+04 4.716993843029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548272704 LenY= 7547542534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3586 284.46 0.0020 0.000 124 129 0.52370 125 129 -0.22590 126 129 0.32121 128 129 0.21212 -2511.32298191 2 Singlet-A 4.4591 278.05 0.0014 0.000 124 129 -0.21672 128 129 0.65672 3 Singlet-A 4.6704 265.47 0.0049 0.000 124 129 -0.20982 125 130 0.19220 126 129 0.52637 127 129 -0.19215 128 130 -0.22505 4 Singlet-A 4.6939 264.14 0.1482 0.000 124 129 -0.15574 125 129 -0.15805 127 129 0.52542 128 130 -0.35184 5 Singlet-A 4.7108 263.19 0.0426 0.000 124 129 -0.16012 126 129 0.24363 127 129 0.26952 128 129 -0.10404 128 130 0.55768 6 Singlet-A 4.7514 260.95 0.0244 0.000 123 130 0.24503 124 129 0.12013 125 129 0.16391 125 130 0.40659 126 129 -0.17045 126 130 0.28940 127 129 0.23805 7 Singlet-A 4.8525 255.51 0.0187 0.000 123 130 -0.16625 124 129 0.17096 125 129 0.53423 126 130 -0.25942 126 131 -0.16458 127 129 0.14275 8 Singlet-A 4.9394 251.01 0.0084 0.000 123 130 0.18276 125 129 0.27649 125 130 -0.29213 126 130 0.25241 126 131 0.33248 127 130 0.11409 128 131 0.26985 9 Singlet-A 5.1159 242.35 0.0057 0.000 125 130 0.11013 126 130 -0.10571 126 131 -0.20914 127 130 -0.15527 128 131 0.62915 10 Singlet-A 5.1505 240.72 0.0039 0.000 125 130 0.17885 127 130 0.66092 PT28437.100S 2024-09-17T15:45:11.000 -101.58864 -89.09921 -24.75524 -24.75305 -24.75273 -24.72776 -19.13576 -19.13443 -19.13284 -19.13147 -19.12646 -14.42163 -14.40944 -14.37729 -14.36363 -10.47862 -10.35460 -10.32106 -10.31878 -10.30596 -10.29913 -10.28607 -10.26101 -10.23825 -10.23532 -10.23339 -10.22740 -10.22592 -10.22554 -10.20831 -10.17552 -10.17371 -9.50350 -8.15769 -7.26817 -7.25833 -7.25778 -6.12096 -6.11976 -6.11954 -1.36309 -1.27513 -1.27188 -1.26986 -1.15128 -1.11761 -1.08365 -1.07989 -1.03332 -1.01995 -0.98671 -0.96046 -0.94846 -0.93043 -0.87975 -0.85942 -0.81199 -0.80234 -0.80099 -0.76520 -0.75611 -0.73866 -0.71055 -0.70715 -0.69817 -0.68294 -0.66777 -0.65691 -0.64473 -0.64048 -0.63778 -0.62520 -0.60575 -0.59227 -0.58342 -0.57503 -0.56609 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0.15982 0.16293 0.16582 0.16916 0.17067 0.17252 0.17729 0.17832 0.18188 0.18401 0.18721 0.18884 0.18959 0.19133 0.19523 0.19648 0.19901 0.20195 0.20550 0.20708 0.20769 0.20948 0.21205 0.21588 0.21672 0.22045 0.22503 0.22577 0.22827 0.23184 0.23274 0.23474 0.23662 0.23942 0.24225 0.24344 0.24646 0.24716 0.24888 0.25359 0.25611 0.26028 0.26382 0.26462 0.26724 0.26896 0.27472 0.27876 0.27966 0.28229 0.28371 0.28513 0.28672 0.29076 0.29494 0.29861 0.30183 0.30374 0.30716 0.30842 0.30906 0.31479 0.31930 0.32084 0.32241 0.32640 0.32811 0.33008 0.33553 0.33596 0.33960 0.34186 0.34463 0.34575 0.34935 0.35133 0.35441 0.35704 0.36170 0.36225 0.36432 0.36509 0.36824 0.37214 0.37390 0.38161 0.38325 0.38775 0.38890 0.39522 0.39623 0.39825 0.40142 0.40494 0.40875 0.41115 0.41299 0.41967 0.42429 0.42782 0.43246 0.43865 0.44360 0.44511 0.45160 0.45529 0.45580 0.46000 0.46327 0.46632 0.47393 0.48142 0.48319 0.48588 0.48934 0.49904 0.50568 0.51158 0.51520 0.51772 0.52241 0.52308 0.52655 0.53050 0.53635 0.53785 0.54232 0.55303 0.55551 0.55601 0.56076 0.56659 0.56838 0.57110 0.57605 0.58625 0.59289 0.59639 0.60797 0.61401 0.62113 0.62345 0.62776 0.63231 0.63421 0.64371 0.64435 0.64674 0.65823 0.65938 0.66470 0.66527 0.67162 0.67728 0.68051 0.68196 0.68550 0.68918 0.69518 0.69709 0.70206 0.70803 0.71205 0.71849 0.72132 0.72759 0.73229 0.73420 0.74177 0.74798 0.74940 0.75308 0.75797 0.75967 0.76454 0.76613 0.77282 0.78119 0.78635 0.79482 0.79690 0.80207 0.81061 0.82511 0.83257 0.84996 0.85394 0.85874 0.86080 0.86943 0.87165 0.87642 0.88274 0.88486 0.89149 0.89320 0.90599 0.91588 0.92071 0.92208 0.92566 0.93695 0.94314 0.95283 0.95752 0.96332 0.97904 0.98411 0.98804 0.98934 0.99953 1.00579 1.00686 1.01539 1.02808 1.03432 1.03982 1.04449 1.05040 1.05537 1.06327 1.06624 1.07702 1.08187 1.09449 1.09915 1.11576 1.11739 1.12453 1.12988 1.14009 1.14300 1.14620 1.15810 1.16372 1.16573 1.17198 1.19065 1.19925 1.20106 1.20708 1.21153 1.21397 1.22232 1.22877 1.23096 1.24053 1.24157 1.24869 1.25012 1.25656 1.27352 1.27475 1.28267 1.28922 1.29396 1.31027 1.31886 1.32569 1.33710 1.34064 1.35978 1.36575 1.37428 1.37859 1.38621 1.38915 1.40004 1.40839 1.41201 1.42116 1.42640 1.43387 1.43905 1.43966 1.44574 1.45639 1.46091 1.46575 1.46823 1.47238 1.47536 1.47631 1.48489 1.49597 1.49977 1.50582 1.50708 1.51375 1.51762 1.52087 1.52492 1.53022 1.53797 1.54465 1.54704 1.55139 1.56184 1.56739 1.57078 1.57920 1.58322 1.59126 1.59745 1.60238 1.60715 1.61631 1.62259 1.63375 1.64028 1.64229 1.65048 1.65364 1.66916 1.67073 1.67517 1.68049 1.68891 1.69399 1.69975 1.70532 1.70903 1.71498 1.73157 1.73797 1.74283 1.74780 1.76504 1.77380 1.78316 1.78595 1.79353 1.79903 1.82266 1.82723 1.83265 1.83766 1.84650 1.84872 1.85824 1.86310 1.86640 1.88221 1.88963 1.89955 1.91265 1.91812 1.92199 1.93037 1.93696 1.94386 1.94706 1.95913 1.96564 1.97253 1.98467 1.99039 2.00447 2.01078 2.01891 2.02731 2.03057 2.05028 2.06859 2.07557 2.08224 2.09423 2.10494 2.10671 2.11566 2.12582 2.12899 2.13387 2.15176 2.15788 2.17103 2.17660 2.19022 2.19991 2.20276 2.21695 2.22704 2.26861 2.27179 2.27517 2.29358 2.29438 2.29678 2.31175 2.34277 2.34980 2.36326 2.37063 2.40575 2.41472 2.41900 2.43004 2.43404 2.44499 2.45656 2.46746 2.47716 2.48138 2.49794 2.50315 2.52255 2.52434 2.53291 2.54076 2.54667 2.54773 2.56091 2.56451 2.58634 2.59119 2.59955 2.60407 2.61013 2.61924 2.63145 2.63654 2.64309 2.65364 2.65737 2.67487 2.67834 2.68119 2.69147 2.70495 2.71363 2.72218 2.72575 2.73439 2.73713 2.74511 2.75072 2.75347 2.76097 2.76905 2.77535 2.77823 2.80219 2.80611 2.81319 2.81934 2.82559 2.83056 2.84174 2.86422 2.86545 2.87669 2.88290 2.88669 2.89003 2.89962 2.91224 2.91579 2.92782 2.93429 2.93989 2.94664 2.95606 2.96154 2.97419 2.97824 2.98395 2.99325 3.01066 3.02638 3.03316 3.05328 3.06127 3.07842 3.08828 3.10850 3.12788 3.14592 3.17614 3.18011 3.20263 3.22385 3.23967 3.28503 3.33862 3.34081 3.35554 3.36070 3.36859 3.38687 3.41847 3.43293 3.45492 3.47218 3.50262 3.51555 3.52624 3.52923 3.56309 3.58403 3.59108 3.59692 3.61859 3.63635 3.65908 3.66669 3.67460 3.70090 3.70887 3.72262 3.73132 3.73908 3.75341 3.76364 3.76704 3.77217 3.78140 3.79588 3.79843 3.80554 3.82748 3.83622 3.84201 3.84847 3.86573 3.87510 3.88736 3.91009 3.92723 3.93084 3.94602 3.95194 3.96358 3.99635 4.00177 4.01547 4.05653 4.09769 4.09904 4.10837 4.15028 4.15619 4.17767 4.21426 4.25050 4.30788 4.32374 4.44635 4.63570 4.71130 4.82380 4.82492 4.85699 4.87434 4.88521 4.89333 4.92173 5.00372 5.05223 5.05402 5.05944 5.07462 5.09219 5.09785 5.14874 5.16653 5.18546 5.26104 5.30458 5.33906 5.34727 5.78811 5.79156 5.82507 6.28060 6.31672 6.33005 6.34009 6.35561 6.37717 6.40212 6.45538 6.47517 6.69262 6.74662 6.77099 8.19646 9.81683 17.37047 17.42074 17.58319 23.48405 23.50489 23.69907 23.80211 23.83421 23.85011 23.87437 23.89612 23.91066 23.93356 23.95547 23.96642 23.99123 24.00375 24.05786 24.13117 24.14450 25.91756 26.34957 26.71762 35.48059 35.54890 35.55956 35.57807 49.89354 49.92638 50.01733 50.02930 50.04472 66.71398 66.73205 66.79755 66.80286 189.30421 215.81999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S F F F F O O O O O N N N 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 0.557008 0.747644 -0.103272 -0.126278 -0.069269 -0.073496 -0.104215 -0.254325 -0.140026 -0.209012 -0.187555 -0.179073 -0.387179 0.518833 -0.126555 -0.152406 -0.548887 -0.434394 -0.354577 -1.332004 0.654986 -0.945255 0.294017 0.114468 -0.079354 -0.041726 0.127341 -0.258629 -0.590453 0.201148 -0.180344 0.572970 0.203066 0.174091 0.153571 0.151786 0.168656 0.144791 0.138925 0.192479 0.196457 0.155892 0.351130 0.152434 0.170518 0.158264 0.183540 0.193415 0.200850 -0.00000 2.2802 1.7403 1.1374 3.0857 -185.0735 -202.8485 -207.6586 -18.2269 -26.0493 -8.3533 13.4533 -4.3216 -9.1317 -18.2269 -26.0493 -8.3533 102.0841 13.6290 -0.5503 38.9577 14.5726 85.8821 42.8671 -14.7972 -1.2466 37.9311 -22624.7526 -2941.1069 -1875.6979 -230.4146 -830.1839 -172.9180 -71.3677 -5.3537 -44.7517 -4327.6236 -4069.0952 -810.4500 -79.7617 -91.4890 -74.7145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum saflufenacil CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2511.483158 RMSD=5.384e-09 PG=C01 [X(C17H17Cl1F4N4O5S1)] 0 -3.2597616779 1.6347517888 1.9310515656 0 -4.7073209515 -0.5552845106 -1.7134703966 0 1.6958806482 2.389992498 2.3775074993 0 7.1361271576 -0.8713307527 0.561282092 0 6.646464272 -0.841902526 -1.5502342015 0 7.1871859804 1.0039030566 -0.5250645734 0 -4.1878710213 -1.0812332512 -2.9588410909 0 -5.6774450982 0.5295811572 -1.6810708754 0 -2.1115161851 -1.6718376438 -0.523327963 0 2.2821570158 1.8469414322 -1.3460441849 0 2.6115058468 -0.74422404 2.4132712608 0 -5.2392635859 -1.7979713722 -0.7946248273 0 -3.3987434478 0.1782157611 -0.8330939697 0 2.4259025221 0.5044190658 0.4973973838 0 4.3036715681 0.8506753589 -0.9135538732 0 -5.8059767165 -1.4754575364 0.5448142538 0 -4.9438668927 -2.0408424208 1.6765385139 0 -7.2605467577 -1.9442510088 0.6174644018 0 -4.7877907988 -3.1692989596 -1.0773528354 0 1.0487950853 0.7707022873 0.7927923985 0 -1.3148191972 0.3497420301 0.4313514685 0 -2.3070331344 -0.4853118339 -0.3384543612 0 0.0306005791 0.0884596748 0.1526549529 0 2.9533603545 1.1270086002 -0.6410009937 0 5.0518740399 0.0756796038 -0.0474951833 0 3.1493102582 -0.2890870234 1.4271842155 0 0.7156844639 1.7183495194 1.7545746976 0 4.5422400798 -0.482787445 1.0673807412 0 -1.6091061074 1.2965826222 1.4211401534 0 -0.5989697002 1.9816373384 2.0909003765 0 4.8746835644 1.511787736 -2.1060472518 0 6.5159075328 -0.1602219198 -0.3892733961 0 -5.8025895723 -0.3866453894 0.6200984843 0 -3.9038836422 -1.7264230732 1.583155124 0 -5.3260759896 -1.6856806283 2.6364044935 0 -4.9694725073 -3.1331704863 1.6914162175 0 -7.84703287 -1.487154191 -0.1810875673 0 -7.6969211748 -1.6622171423 1.5794327297 0 -7.3328591458 -3.0314978351 0.5262690735 0 -3.8653496572 -3.4086506869 -0.5485049829 0 -4.6236204101 -3.2792250685 -2.1460578114 0 -5.5868683199 -3.8491714214 -0.7784248002 0 -3.5315670259 1.1676872265 -0.6720188356 0 0.2708931284 -0.6686360322 -0.5826412173 0 5.1439820438 -1.0857539079 1.7276001355 0 -0.8230343125 2.70248136 2.8648014416 0 5.4580810187 0.7995064269 -2.6834282146 0 5.5006881843 2.3531243358 -1.8097019376 0 4.0440595174 1.8721327764 -2.703869775 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H17ClF4N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2598,1.6348,1.9311;-4.7073,-.5553,-1.7135;1.6959,2.39,2.3775;7.1361,-.8713,.5613;6.6465,-.8419,-1.5502;7.1872,1.0039,-.5251;-4.1879,-1.0812,-2.9588;-5.6774,.5296,-1.6811;-2.1115,-1.6718,-.5233;2.2822,1.8469,-1.346;2.6115,-.7442,2.4133;-5.2393,-1.798,-.7946;-3.3987,.1782,-.8331;2.4259,.5044,.4974;4.3037,.8507,-.9136;-5.806,-1.4755,.5448;-4.9439,-2.0408,1.6765;-7.2605,-1.9443,.6175;-4.7878,-3.1693,-1.0774;1.0488,.7707,.7928;-1.3148,.3497,.4314;-2.307,-.4853,-.3385;.0306,.0885,.1527;2.9534,1.127,-.641;5.0519,.0757,-.0475;3.1493,-.2891,1.4272;.7157,1.7184,1.7546;4.5422,-.4828,1.0674;-1.6091,1.2966,1.4211;-.599,1.9816,2.0909;4.8747,1.5118,-2.106;6.5159,-.1602,-.3893;-5.8026,-.3866,.6201;-3.9039,-1.7264,1.5832;-5.3261,-1.6857,2.6364;-4.9695,-3.1332,1.6914;-7.847,-1.4872,-.1811;-7.6969,-1.6622,1.5794;-7.3329,-3.0315,.5263;-3.8653,-3.4087,-.5485;-4.6236,-3.2792,-2.1461;-5.5869,-3.8492,-.7784;-3.5316,1.1677,-.672;.2709,-.6686,-.5826;5.144,-1.0858,1.7276;-.823,2.7025,2.8648;5.4581,.7995,-2.6834;5.5007,2.3531,-1.8097;4.0441,1.8721,-2.7039; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point saflufenacil CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 19 19 19 19 16 16 16 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 2 2 2 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 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1609 A 1417 A 1417 2074 1609 128 128 3815.6978985782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0663674733 0.000000 4.491573 0.000000 5.032703 8.149340 0.000000 10.781059 12.064064 6.597817 0.000000 10.788257 11.358575 7.097928 2.167749 0.000000 10.750311 12.054985 6.364008 2.167777 2.179530 0.000000 5.670010 1.448240 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3.980239 6.826839 1.341616 7.025132 7.256087 6.898371 7.355189 7.354518 4.967421 3.476235 3.176836 7.370505 5.098682 2.445193 4.554714 7.361792 6.794714 8.850307 7.886518 1.390692 2.783335 4.286457 2.385797 3.331015 4.974772 3.171675 0.000000 8.130260 9.658818 4.251007 2.671208 3.377667 3.426641 9.632416 10.631126 6.943822 4.044778 2.368017 10.043634 8.191944 2.403818 2.399821 10.408845 9.632488 11.901432 9.943174 3.721665 5.950024 6.992061 4.638743 2.834528 1.347056 1.451631 4.467636 0.000000 1.760407 4.780599 3.610141 9.050873 9.030871 9.013774 5.611441 5.173334 3.583977 4.806468 4.791950 5.259650 3.087899 4.214513 6.372642 5.105475 4.724856 6.564121 6.024168 2.781332 1.400997 2.599697 2.399428 5.009719 6.929369 5.015667 2.386151 6.413296 0.000000 2.688065 6.147175 2.348454 8.385158 8.586417 8.271847 6.910953 6.490543 4.740239 4.486828 4.223908 6.644097 4.431795 3.724416 5.860180 6.438541 5.935501 7.871482 7.356371 2.422102 2.435082 3.860710 2.781596 4.562096 6.335412 4.432416 1.382299 5.792497 1.392212 0.000000 9.081987 9.810286 5.565815 4.231788 2.997998 2.846949 9.464719 10.606260 7.838843 2.722338 5.534962 10.722232 8.476345 3.713387 1.478230 11.402947 11.105542 12.908351 10.785833 4.856944 6.789601 7.660930 5.531070 2.446610 2.516235 4.324788 5.678410 3.762910 7.384233 6.913466 0.000000 10.206348 11.307981 6.114845 1.339367 1.352614 1.350645 11.046349 12.280978 8.759874 4.782129 4.841453 11.875630 9.930348 4.237461 2.488126 12.427035 11.795370 13.927921 11.717576 5.670381 7.890106 8.829074 6.512660 3.796323 1.521794 3.827545 6.462794 2.474117 8.450782 7.833282 2.904573 0.000000 3.502944 2.583330 8.186896 12.947925 12.645021 13.114088 3.987302 2.480023 4.072243 8.614973 8.610478 2.076203 2.865190 8.277508 10.296580 1.091417 2.142391 2.133490 3.413842 6.950593 4.551700 3.625944 5.871144 8.974864 10.884797 8.988738 6.943049 10.354941 4.589142 5.903362 11.182132 12.361855 0.000000 3.439974 3.589543 6.995229 11.120128 11.041302 11.615124 4.596373 4.346291 2.766375 7.721155 6.641092 2.728039 3.117864 6.798656 8.957620 2.181535 1.090479 3.499599 3.153012 5.602619 3.512886 2.789780 4.562926 7.753112 9.279665 7.199848 5.765089 8.552757 3.798791 4.992992 10.057806 10.719865 2.515465 0.000000 3.973971 4.536746 8.123178 12.660008 12.711476 13.183720 5.741745 4.865330 4.507493 9.285716 7.996333 3.433964 4.384762 8.334570 10.572008 2.156212 1.092505 2.808052 4.035204 7.076136 5.009529 4.405144 6.165271 9.338184 10.863128 8.674379 6.990559 10.064415 4.917990 6.007689 11.694877 12.317237 2.445414 1.770205 0.000000 5.070860 4.278723 8.683489 12.366837 12.275512 13.031213 5.142591 5.028980 3.899808 9.306654 7.981189 2.834774 4.450351 8.327623 10.423440 2.182303 1.092729 2.795697 2.774959 7.229612 5.203358 4.268502 6.143893 9.293039 10.665267 8.606583 7.474105 9.893767 5.566671 6.739595 11.528390 12.044984 3.063528 1.768089 1.765048 0.000000 5.937212 3.615850 10.613476 15.014174 14.572315 15.243078 4.611957 3.320283 5.748686 10.727246 10.801096 2.696942 4.794356 10.486177 12.395224 2.166329 3.490805 1.091141 3.604423 9.229416 6.813155 5.632056 8.040588 11.121774 12.993925 11.177722 9.345703 12.492458 7.016271 8.350381 13.211404 14.425607 2.456169 4.326457 3.785881 3.807360 0.000000 5.539136 4.583254 10.260704 14.888971 14.703756 15.266753 5.766013 4.417369 5.968119 10.975182 10.382758 3.419746 5.261351 10.408490 12.511748 2.163559 2.780664 1.093320 4.218157 9.111830 6.789499 5.840744 8.050786 11.231144 12.969154 10.933865 9.068122 12.306515 6.770602 7.995010 13.479700 14.426929 2.477074 3.793583 2.595890 3.100842 1.775560 0.000000 6.351175 4.247531 10.692885 14.629392 14.301317 15.107001 5.083353 4.504889 5.496613 10.943183 10.377032 2.765771 5.256177 10.379642 12.351243 2.180132 2.830513 1.093458 3.011306 9.207599 6.903521 5.699977 8.005889 11.156254 12.781446 10.872366 9.425966 12.157578 7.231488 8.539606 13.288891 14.172889 3.057086 3.818128 3.207970 2.636949 1.774747 1.765396 0.000000 5.652508 3.194958 8.550620 11.344695 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2.702447 11.795039 10.593887 12.279040 11.972430 13.730134 14.045859 13.732695 10.449538 10.888780 12.133843 9.219279 5.785816 4.807290 8.593985 0.000000 9.552737 10.614686 5.657795 4.323579 3.404163 2.512960 10.343283 11.326629 8.706362 3.290918 5.981174 11.558916 9.213244 4.265528 2.119737 12.167270 11.855359 13.682386 11.699842 5.394107 7.448960 8.436931 6.237099 3.059101 2.914372 4.794548 6.000272 4.151942 7.880596 7.249726 1.089747 3.060261 11.881682 10.798155 12.381382 12.328079 13.984341 14.205143 14.112082 11.068484 11.590432 12.746212 9.180480 6.163398 4.946274 7.871626 1.782959 0.000000 8.653592 9.135639 5.621612 5.267703 3.933112 3.921767 8.749404 9.866925 7.430047 2.224551 5.923062 10.163413 7.859038 3.838904 2.077500 10.898785 10.736954 12.385078 10.298698 4.734068 6.392563 7.175591 5.239187 2.449543 3.361437 4.747321 5.565919 4.473943 7.021769 6.675293 1.084978 3.949412 10.635194 9.721008 11.356760 11.207826 12.611396 12.988031 12.802877 9.751463 10.098332 11.366417 7.874946 5.019153 5.440299 7.442324 1.774937 1.775572 0.000000 C17H17ClF4N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.71731279999983 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;3;4;5;6;12;13;14;15;7;8;9;10;11;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0F0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8634,2.7043,-.6665;-4.6236,-1.4199,-.9252;2.1534,3.0923,-.574;7.1177,-.5978,1.7218;6.6065,-2.3262,.5175;7.3878,-.5245,-.4279;-4.1912,-2.791,-1.1005;-5.45,-.7411,-1.9128;-2.1715,-1.2113,.9038;2.6157,-.3851,-2.0564;2.6705,1.3885,2.1633;-5.294,-1.2614,.557;-3.2216,-.3906,-.94;2.616,.4479,.0714;4.5026,-.7071,-.7907;-5.7974,.0848,.9487;-4.9971,.6727,2.1139;-7.298,.0119,1.2379;-5.0214,-2.2627,1.5998;1.2872,.9467,-.1289;-1.1153,.604,-.2016;-2.2146,-.4107,-.0113;.183,.1245,.0002;3.2014,-.2244,-1.009;5.16,-.4458,.3967;3.2473,.7552,1.3061;1.0885,2.2873,-.4408;4.6,.2393,1.4125;-1.2752,1.9648,-.4941;-.1782,2.8141,-.6105;5.1353,-1.4081,-1.9281;6.5782,-.9744,.5552;-5.6569,.7255,.0764;-3.9274,.6789,1.9024;-5.3186,1.7013,2.293;-5.1589,.108,3.0354;-7.8337,-.3738,.3691;-7.6823,1.0078,1.4741;-7.5069,-.636,2.0937;-4.1289,-2.0157,2.1745;-4.887,-3.2361,1.1354;-5.895,-2.3081,2.2516;-3.2274,.2805,-1.6965;.3165,-.9166,.2647;5.1307,.4296,2.331;-.2997,3.8672,-.8222;5.617,-2.3191,-1.5829;5.8656,-.761,-2.4133;4.348,-1.6564,-2.6322; 0.2676761 0.0484627 0.0459810 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= 1417 RedAO= T EigKep= 1.14D-06 NBF= 1417 NBsUse= 1412 1.00D-06 EigRej= 6.88D-07 NBFU= 1412 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= 1511 1511 1511 1511 1511 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2511.48786514336 -2511.57192090442 -0.084055761058 -2511.65006930593 -0.078148401510 -2511.65793010582 -0.007860799898 -2511.65835057346 -0.000420467642 -2511.65838862092 -0.000038047455 -2511.65839494228 -0.000006321358 -2511.65839561211 -0.000000669833 -2511.65839566356 -0.000000051453 -2511.65839566733 -0.000000003763 -2511.65839566821 -0.000000000884 -2511.65839566846 -0.000000000250 -2511.65839566853 -0.000000000074 -2511.65839567 13 2.503265042460e+03 -1.354882483338e+04 4.718269864149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7544542296 LenY= 7541951806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.03661 1.03755 1.04222 1.04453 1.05091 1.05336 1.05537 1.06182 1.06805 1.07526 1.07717 1.08168 1.08451 1.09031 1.09452 1.09617 1.10099 1.10385 1.10696 1.10894 1.11287 1.11857 1.12515 1.12737 1.13104 1.13144 1.13431 1.13776 1.14181 1.14442 1.15174 1.15286 1.15601 1.16149 1.16215 1.16605 1.17460 1.17706 1.17840 1.18348 1.18757 1.18855 1.19117 1.19431 1.19805 1.19916 1.20637 1.21144 1.21280 1.22149 1.22244 1.22374 1.22600 1.22805 1.23162 1.23505 1.23816 1.24116 1.24377 1.24832 1.25327 1.25572 1.26217 1.26385 1.26602 1.27276 1.27586 1.27740 1.27831 1.28348 1.28974 1.29190 1.29730 1.30085 1.30148 1.30427 1.30594 1.30919 1.31383 1.31657 1.32135 1.32829 1.33017 1.33129 1.33526 1.33985 1.34363 1.34626 1.34812 1.35157 1.35212 1.35637 1.36019 1.36352 1.36612 1.36911 1.37314 1.37546 1.37823 1.37948 1.38816 1.39095 1.39830 1.39891 1.40419 1.40701 1.40904 1.41558 1.42203 1.43015 1.43481 1.43755 1.43828 1.44132 1.44303 1.45213 1.45429 1.45703 1.45885 1.46353 1.46705 1.46963 1.47624 1.48015 1.48207 1.48627 1.49462 1.49882 1.50153 1.50525 1.50958 1.51027 1.51810 1.52020 1.52225 1.52445 1.52984 1.53218 1.53304 1.54459 1.55265 1.55478 1.56024 1.56386 1.56804 1.57078 1.57336 1.58131 1.58408 1.58959 1.59107 1.60048 1.60287 1.60888 1.61261 1.62093 1.62839 1.63352 1.63687 1.64513 1.64712 1.65369 1.65841 1.66498 1.67281 1.67477 1.68231 1.68707 1.69104 1.69822 1.70335 1.70636 1.71629 1.72177 1.73423 1.73635 1.74325 1.74653 1.75245 1.75647 1.76553 1.77147 1.77295 1.77614 1.77992 1.78979 1.80339 1.80827 1.80881 1.81527 1.82462 1.82807 1.84125 1.84703 1.84992 1.85726 1.86569 1.87125 1.87527 1.88798 1.89181 1.90408 1.90864 1.91344 1.91676 1.91999 1.92673 1.94013 1.94457 1.94629 1.95452 1.96931 1.97025 1.97797 1.98572 1.99055 1.99741 2.00026 2.01140 2.01190 2.01881 2.02324 2.03339 2.03495 2.04402 2.04817 2.05855 2.06029 2.06293 2.07429 2.07918 2.09205 2.09353 2.10268 2.10613 2.10977 2.11301 2.11990 2.12579 2.12820 2.13383 2.14545 2.15344 2.15933 2.17814 2.18131 2.18508 2.18844 2.20339 2.20412 2.20930 2.21742 2.22394 2.22884 2.23774 2.24331 2.25167 2.25465 2.25648 2.26411 2.27403 2.27915 2.29805 2.30129 2.31476 2.31921 2.32089 2.32599 2.34317 2.35238 2.35444 2.35965 2.36514 2.37579 2.37716 2.38513 2.39664 2.40067 2.41086 2.42057 2.43058 2.43778 2.44195 2.45454 2.46141 2.47016 2.47671 2.48129 2.49094 2.49741 2.51265 2.51879 2.54003 2.54618 2.55437 2.56372 2.57884 2.59635 2.60085 2.60875 2.62051 2.65394 2.66226 2.67012 2.67287 2.67781 2.68590 2.69342 2.70292 2.71224 2.73752 2.73946 2.74192 2.74730 2.76609 2.77710 2.78129 2.78698 2.79163 2.79715 2.80627 2.81248 2.82587 2.82673 2.82994 2.83812 2.84179 2.84789 2.85263 2.85955 2.86814 2.87251 2.87680 2.87978 2.89088 2.89928 2.90386 2.90724 2.91126 2.92001 2.92419 2.93509 2.94078 2.94919 2.95150 2.96026 2.96469 2.96951 2.97395 2.98043 2.98635 2.99366 2.99582 3.00674 3.00785 3.01494 3.02052 3.02692 3.03398 3.03621 3.03786 3.05043 3.05638 3.06239 3.06380 3.07852 3.07944 3.10780 3.11052 3.12149 3.12388 3.13566 3.13970 3.14521 3.15836 3.16388 3.16714 3.17391 3.18279 3.18756 3.19245 3.20279 3.20441 3.21027 3.21824 3.22350 3.23306 3.23424 3.23573 3.24131 3.25579 3.26596 3.27215 3.27864 3.28429 3.29159 3.29443 3.29619 3.30221 3.30587 3.32236 3.32852 3.33786 3.34150 3.34561 3.35365 3.35800 3.37140 3.37750 3.38274 3.38944 3.39619 3.40792 3.41168 3.41524 3.42016 3.42608 3.43553 3.44406 3.44864 3.45351 3.45688 3.46827 3.47606 3.48238 3.49792 3.50107 3.50945 3.51457 3.52243 3.52770 3.53562 3.54200 3.54654 3.55402 3.55602 3.56740 3.57134 3.57572 3.59469 3.59685 3.59968 3.60324 3.60835 3.61543 3.62638 3.63327 3.64342 3.64577 3.64772 3.65204 3.66236 3.67690 3.68124 3.69179 3.69778 3.70710 3.70787 3.71443 3.71861 3.72849 3.73665 3.73880 3.74620 3.76216 3.76782 3.77223 3.77786 3.78259 3.78615 3.80099 3.81619 3.82417 3.82878 3.84146 3.84498 3.85298 3.86160 3.88048 3.88450 3.89236 3.90956 3.91427 3.92281 3.93608 3.96118 3.96763 3.97659 4.00726 4.00980 4.01409 4.02491 4.03066 4.03451 4.05751 4.06409 4.06955 4.08265 4.09219 4.10075 4.11432 4.11857 4.12358 4.13014 4.13246 4.13890 4.14680 4.15890 4.17085 4.18265 4.19463 4.20753 4.20900 4.22063 4.22424 4.23428 4.24136 4.25242 4.26871 4.28199 4.29111 4.29716 4.30199 4.30614 4.31358 4.31942 4.32944 4.33369 4.34211 4.34858 4.35432 4.36433 4.36776 4.37511 4.38909 4.39146 4.39717 4.40543 4.41135 4.41144 4.42017 4.42821 4.43589 4.44615 4.45220 4.45707 4.46749 4.47127 4.48896 4.49676 4.50209 4.51162 4.52885 4.54238 4.54600 4.55697 4.55905 4.56992 4.58145 4.58574 4.59306 4.60038 4.60358 4.60663 4.62545 4.63590 4.64173 4.65669 4.66119 4.66627 4.67899 4.68665 4.69309 4.69582 4.70128 4.70827 4.70917 4.71908 4.72118 4.72556 4.73499 4.73771 4.74328 4.75573 4.76967 4.77437 4.77766 4.78741 4.79008 4.80615 4.81546 4.82085 4.83560 4.84640 4.84924 4.85927 4.86526 4.87332 4.88804 4.89174 4.90328 4.91733 4.92425 4.93509 4.94966 4.96161 4.96650 4.97164 4.98987 4.99856 5.00912 5.03041 5.05402 5.05866 5.06460 5.08246 5.09249 5.10683 5.11320 5.11581 5.12288 5.12948 5.14296 5.15894 5.16275 5.17070 5.18236 5.19655 5.19963 5.22412 5.23011 5.23532 5.23808 5.25661 5.26977 5.27894 5.28820 5.29349 5.32185 5.32898 5.33768 5.35296 5.35433 5.37311 5.39983 5.40699 5.43254 5.44530 5.46005 5.47001 5.48451 5.50409 5.50986 5.51769 5.52905 5.55922 5.59703 5.60866 5.61521 5.64825 5.65443 5.66063 5.66871 5.69418 5.70194 5.72468 5.73966 5.74452 5.75393 5.76594 5.77644 5.77829 5.79568 5.79876 5.80586 5.82116 5.82592 5.84278 5.84801 5.85491 5.85847 5.87663 5.89495 5.91648 5.93245 5.95238 5.97059 5.99022 6.00573 6.01561 6.04710 6.05764 6.20495 6.21751 6.28954 6.32298 6.33442 6.34572 6.37960 6.43797 6.46370 6.47067 6.49524 6.50910 6.51610 6.52030 6.54141 6.56051 6.56444 6.57277 6.58004 6.58200 6.59698 6.60592 6.61350 6.63574 6.64702 6.66754 6.69628 6.70256 6.70609 6.71160 6.72361 6.74087 6.74808 6.76489 6.79843 6.81046 6.81221 6.83278 6.85101 6.87384 6.87617 6.89638 6.91981 6.92907 6.93838 6.96259 7.03671 7.04936 7.11287 7.11856 7.15093 7.16392 7.17305 7.18328 7.20127 7.23376 7.24407 7.25318 7.25868 7.27760 7.28668 7.29278 7.29559 7.30453 7.30778 7.31749 7.32811 7.33630 7.34410 7.34754 7.36471 7.37981 7.38627 7.39395 7.39835 7.40980 7.41805 7.45633 7.46476 7.47255 7.49992 7.50468 7.50810 7.52992 7.54496 7.57545 7.59002 7.61156 7.63775 7.64438 7.65447 7.66734 7.67314 7.68159 7.68482 7.70098 7.71089 7.75064 7.75404 7.76548 7.81003 7.83250 7.86436 7.88690 7.88883 7.90618 7.93454 7.94036 7.95084 7.96136 7.97788 7.98587 8.00326 8.01912 8.03896 8.05982 8.08005 8.10885 8.11244 8.12229 8.13552 8.17064 8.20950 8.22258 8.26240 8.28125 8.33355 8.36194 8.37132 8.38608 8.44233 8.49343 8.51701 8.54155 8.57153 8.62742 8.92794 8.95367 9.04962 9.12890 9.20516 9.35040 10.06668 10.31674 10.45316 10.47587 10.51003 10.52272 10.55307 10.56494 10.61839 10.62537 10.74545 10.80386 10.91192 11.02260 11.05767 11.07963 11.12290 11.15252 11.34171 11.48160 11.57453 14.34741 14.36846 14.37313 14.39828 14.40287 14.41426 14.44565 14.46096 14.46834 14.47839 14.48594 14.49555 14.51226 14.54198 14.66186 14.67331 14.68199 14.69158 14.81299 14.85499 14.86608 14.88352 15.08348 15.09527 15.10145 17.86343 17.97156 18.27955 19.25678 19.28778 19.29919 19.31157 19.32685 19.33042 19.33491 19.34560 19.35915 19.36364 19.38206 19.38395 19.41110 19.43256 19.43845 19.49165 19.60802 19.75599 19.81942 19.85031 24.09090 24.26821 24.34554 24.36417 24.37397 24.39872 24.50791 24.51548 24.93292 24.96229 25.16278 25.16510 25.22445 25.33523 25.42001 25.69692 25.78014 26.20576 27.20064 28.43555 35.93371 36.03060 36.06833 36.15850 50.08503 50.21045 50.46513 50.48173 50.49624 66.98303 67.00943 67.03320 67.03713 190.31523 216.09388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S F F F F O O O O O N N N 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 -0.444164 0.940931 -0.531934 -0.519661 -0.443740 -0.457694 -0.595758 -0.568219 -0.687491 -0.761544 -0.745622 -0.253206 -0.524767 -0.262146 -0.895901 -0.017482 -0.554623 -0.329836 -0.152898 0.465223 -0.253514 0.517819 -0.490758 1.194743 -0.001057 1.092154 0.326014 -0.209116 0.799412 -0.253255 -0.258153 1.951686 0.156250 0.213614 0.160823 0.165390 0.153859 0.152480 0.153483 0.169375 0.172910 0.143301 0.266987 0.172575 0.161047 0.159225 0.172442 0.153800 0.196995 -0.00000 2.4136 1.7029 1.0493 3.1347 -182.7005 -201.2883 -206.4803 -18.0405 -25.1672 -8.2677 14.1225 -4.4653 -9.6573 -18.0405 -25.1672 -8.2677 110.6113 11.0882 -2.0002 39.8874 12.6604 82.2628 41.4873 -14.6790 -1.9695 36.1137 -22383.2532 -2918.5954 -1868.3593 -235.2088 -784.9887 -165.7446 -67.7528 9.3307 -43.6528 -4296.3082 -4043.2979 -807.0755 -82.6185 -84.1747 -72.9016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-17T00:00:00.000 0 Single Point saflufenacil CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2511.6583957 RMSD=3.083e-09 Dipole=0.929934,0.127776,0.7999321 Quadrupole=8.7843734,1.7928045,-10.5771779,9.7186507,-21.4554021,1.812992 PG=C01 [X(C17H17Cl1F4N4O5S1)] 0 -3.2597616779 1.6347517888 1.9310515656 0 -4.7073209515 -0.5552845106 -1.7134703966 0 1.6958806482 2.389992498 2.3775074993 0 7.1361271576 -0.8713307527 0.561282092 0 6.646464272 -0.841902526 -1.5502342015 0 7.1871859804 1.0039030566 -0.5250645734 0 -4.1878710213 -1.0812332512 -2.9588410909 0 -5.6774450982 0.5295811572 -1.6810708754 0 -2.1115161851 -1.6718376438 -0.523327963 0 2.2821570158 1.8469414322 -1.3460441849 0 2.6115058468 -0.74422404 2.4132712608 0 -5.2392635859 -1.7979713722 -0.7946248273 0 -3.3987434478 0.1782157611 -0.8330939697 0 2.4259025221 0.5044190658 0.4973973838 0 4.3036715681 0.8506753589 -0.9135538732 0 -5.8059767165 -1.4754575364 0.5448142538 0 -4.9438668927 -2.0408424208 1.6765385139 0 -7.2605467577 -1.9442510088 0.6174644018 0 -4.7877907988 -3.1692989596 -1.0773528354 0 1.0487950853 0.7707022873 0.7927923985 0 -1.3148191972 0.3497420301 0.4313514685 0 -2.3070331344 -0.4853118339 -0.3384543612 0 0.0306005791 0.0884596748 0.1526549529 0 2.9533603545 1.1270086002 -0.6410009937 0 5.0518740399 0.0756796038 -0.0474951833 0 3.1493102582 -0.2890870234 1.4271842155 0 0.7156844639 1.7183495194 1.7545746976 0 4.5422400798 -0.482787445 1.0673807412 0 -1.6091061074 1.2965826222 1.4211401534 0 -0.5989697002 1.9816373384 2.0909003765 0 4.8746835644 1.511787736 -2.1060472518 0 6.5159075328 -0.1602219198 -0.3892733961 0 -5.8025895723 -0.3866453894 0.6200984843 0 -3.9038836422 -1.7264230732 1.583155124 0 -5.3260759896 -1.6856806283 2.6364044935 0 -4.9694725073 -3.1331704863 1.6914162175 0 -7.84703287 -1.487154191 -0.1810875673 0 -7.6969211748 -1.6622171423 1.5794327297 0 -7.3328591458 -3.0314978351 0.5262690735 0 -3.8653496572 -3.4086506869 -0.5485049829 0 -4.6236204101 -3.2792250685 -2.1460578114 0 -5.5868683199 -3.8491714214 -0.7784248002 0 -3.5315670259 1.1676872265 -0.6720188356 0 0.2708931284 -0.6686360322 -0.5826412173 0 5.1439820438 -1.0857539079 1.7276001355 0 -0.8230343125 2.70248136 2.8648014416 0 5.4580810187 0.7995064269 -2.6834282146 0 5.5006881843 2.3531243358 -1.8097019376 0 4.0440595174 1.8721327764 -2.703869775