Gaussian 16 GINC-HAMILTON26 APULGAR Optimization Cyfluthrin CONF2 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1982,-.4919,-2.1617;-4.5802,-1.1819,-.6908;4.1801,-3.0753,.4521;.9241,2.2618,-.088;1.1191,1.9376,2.1124;1.6248,-2.696,-.2549;2.8448,3.0353,-2.6502;-1.9428,3.1668,.5929;-1.8953,1.8165,-.0564;-1.0537,2.0882,1.1828;-3.1308,3.5602,1.4382;-1.3525,4.337,-.1565;-3.004,.8578,.0296;.4198,2.0916,1.1446;-3.2195,-.1363,-.8231;2.3287,2.1689,-.2395;2.8372,.7511,-.0832;2.5948,2.6593,-1.5944;1.9887,-.3197,-.3161;4.1527,.5304,.2993;2.4327,-1.6144,-.1016;4.6209,-.7654,.4522;3.7541,-1.8226,.2668;.3756,-2.6707,.317;-.6146,-3.4051,-.3191;.1029,-1.9788,1.4911;-1.8896,-3.4453,.2249;-1.1805,-2.0231,2.0176;-2.1814,-2.7509,1.3909;-1.3369,1.7853,-.984;-1.4198,1.665,2.1114;-3.4986,2.7521,2.0693;-2.8617,4.3862,2.0987;-3.9556,3.8963,.807;-.9106,5.0574,.5345;-.5936,4.0535,-.8818;-2.1437,4.852,-.7042;-3.7118,.961,.8433;2.8512,2.8314,.4596;.9665,-.1653,-.6394;4.8174,1.3645,.4848;5.6451,-.9537,.7468;-.3885,-3.9364,-1.2353;.8696,-1.4079,1.9994;-2.6612,-4.0152,-.2761;-1.3931,-1.4788,2.9288;-3.1797,-2.774,1.8061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499889/Gau-4187864.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499889/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyfluthrin CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7209 1.7211 1.3361 1.3426 1.4158 1.2039 1.3587 1.3742 1.1483 1.4991 1.5172 1.5101 1.5098 1.5224 1.4683 1.0832 1.474 1.0842 1.0893 1.0913 1.0917 1.0917 1.0873 1.0914 1.3273 1.0833 1.5142 1.4653 1.0957 1.386 1.3877 1.3854 1.0832 1.3863 1.0826 1.3875 1.3796 1.0822 1.3872 1.3898 1.3868 1.083 1.388 1.0826 1.3881 1.0821 1.3871 1.0825 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 117.5542 118.6159 120.1335 118.0804 115.3768 120.9898 112.5544 122.604 114.407 119.0981 114.6613 114.8763 125.0369 114.3722 122.1359 116.1579 111.1386 113.3738 109.9948 110.5457 107.105 107.9534 107.6481 110.8232 113.6998 109.3548 108.1631 107.4369 107.1155 125.0271 118.369 116.6029 122.4153 113.5523 124.0232 113.7972 123.9274 122.2705 112.5566 104.9003 111.4151 110.3536 109.8858 107.5111 120.0321 119.716 120.2513 119.9883 121.1785 118.8112 119.9507 120.4513 119.5973 122.4042 118.477 119.1135 119.2936 120.8144 119.859 118.7611 119.9678 121.2692 116.6356 122.6219 120.7237 119.4546 119.9124 120.6324 119.0772 121.3484 119.5744 120.5446 119.2864 120.1648 120.8329 119.0046 120.1625 119.3635 120.3851 120.2511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.5695 estimate D2E/DX2|estimate D2E/DX2 178.5088 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 4.0181 -174.9209 71.1371 -168.8462 -52.8183 -47.4969 133.3477 150.4861 -31.0824 3.4321 150.4242 -140.8938 6.0983 -138.5232 4.7202 2.747 145.9905 40.274 160.1571 -81.0982 -29.0884 90.7947 -150.4606 -173.5843 -53.7011 65.0436 -146.5967 -24.5118 95.1483 -75.7534 46.3315 165.9915 66.5055 -171.4096 -51.7496 132.4327 -9.1027 -9.3127 -150.8481 157.7499 -21.8789 -130.7691 49.6022 10.8979 -168.7308 -52.5575 128.5232 19.974 -158.9453 163.204 -15.7153 1.6667 -177.4795 -178.6986 2.1552 23.9615 -155.7538 -92.851 87.4337 148.7594 -30.9559 -176.4316 1.8453 3.2822 -178.4409 179.5825 -0.1051 -0.1322 -179.8198 176.912 -3.9378 -1.4055 177.7447 -2.2944 179.7985 177.3959 -0.5112 0.187 -179.3131 -178.9968 1.5032 -177.8804 1.6137 0.047 179.5411 178.5403 -1.7523 0.077 179.7844 -178.8352 1.2214 -0.4662 179.5905 0.4578 179.7151 -179.2474 0.0099 0.3292 -179.6323 -179.7264 0.3121 -0.592 179.2283 -179.8428 -0.0225 0.1944 -179.6261 -179.8446 0.3349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3169.2985571479 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.36D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.91D-07 NBFU= 759 Berny optimization. local minimum Step number 27 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00200 0.00260 0.00475 0.00829 0.00967 0.01599 0.01896 0.01913 0.02009 0.02079 0.02200 0.02232 0.02240 0.02251 0.02254 0.02256 0.02259 0.02261 0.02266 0.02282 0.02302 0.02315 0.02318 0.02329 0.02389 0.02414 0.02494 0.02858 0.03068 0.03191 0.03192 0.04318 0.04582 0.05348 0.05526 0.05717 0.05819 0.05977 0.06044 0.06316 0.06910 0.07586 0.07989 0.09629 0.10163 0.10964 0.12913 0.13344 0.15450 0.15929 0.15984 0.15996 0.16000 0.16001 0.16004 0.16004 0.16006 0.16008 0.16054 0.16062 0.16120 0.16208 0.16282 0.16929 0.18629 0.19025 0.20501 0.21987 0.22016 0.22371 0.22538 0.22941 0.23495 0.24056 0.24270 0.24565 0.24852 0.24996 0.25050 0.25198 0.25451 0.25955 0.27289 0.29692 0.30560 0.31220 0.31358 0.32725 0.32818 0.33367 0.34153 0.34339 0.34615 0.34634 0.34663 0.34793 0.35045 0.35123 0.35493 0.35598 0.35640 0.35647 0.35664 0.35692 0.35704 0.35727 0.35738 0.35789 0.35836 0.36050 0.37150 0.37993 0.40478 0.41237 0.43271 0.43637 0.44367 0.45728 0.47604 0.47794 0.47822 0.47943 0.48126 0.48433 0.48744 0.49964 0.51710 0.54165 0.56846 0.59763 0.66441 1.02229 1.35762 1.81489 -4.23450739e-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 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 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 3.30358 3.31162 2.56025 2.56857 2.72501 2.29331 2.59378 2.63106 2.17658 2.85711 2.89810 2.86782 2.86662 2.90416 2.77893 2.04493 2.78596 2.04636 2.06199 2.06756 2.06863 2.06890 2.05802 2.06817 2.51679 2.04817 2.87388 2.77597 2.06584 2.63171 2.63461 2.62813 2.04549 2.63131 2.04794 2.63456 2.61454 2.04673 2.63172 2.63427 2.63128 2.04793 2.63609 2.04577 2.63625 2.04911 2.63364 2.04913 2.04629 2.03540 2.09974 2.09893 2.05230 2.01498 2.10495 1.97187 2.13982 1.99172 2.08220 1.98285 2.01550 2.16577 2.00318 2.12920 2.03996 1.94058 1.97382 1.91396 1.92118 1.87842 1.88984 1.88406 1.92658 1.96901 1.90527 1.89245 1.88218 1.88599 2.19099 2.06160 2.03053 2.13495 1.97806 2.17016 1.98436 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-0.00002 -0.00009 -0.00005 -0.00008 -0.00004 -0.00009 -0.00005 0.00004 0.00004 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 3.30357 3.31160 2.56024 2.56859 2.72499 2.29331 2.59377 2.63105 2.17658 2.85709 2.89811 2.86781 2.86663 2.90418 2.77894 2.04493 2.78595 2.04636 2.06199 2.06757 2.06863 2.06890 2.05802 2.06817 2.51679 2.04817 2.87388 2.77598 2.06584 2.63170 2.63461 2.62813 2.04549 2.63131 2.04794 2.63456 2.61454 2.04673 2.63173 2.63427 2.63127 2.04793 2.63609 2.04577 2.63626 2.04911 2.63363 2.04914 2.04629 2.03542 2.09975 2.09898 2.05231 2.01495 2.10494 1.97185 2.13984 1.99174 2.08219 1.98286 2.01548 2.16579 2.00315 2.12918 2.03996 1.94060 1.97383 1.91396 1.92118 1.87841 1.88984 1.88406 1.92658 1.96901 1.90528 1.89245 1.88218 1.88598 2.19098 2.06161 2.03054 2.13495 1.97804 2.17018 1.98438 2.17081 2.12786 1.95312 1.83332 1.91914 1.95049 1.91993 1.88508 2.08578 2.09247 2.10490 2.09230 2.11051 2.07979 2.09091 2.10107 2.09114 2.14863 2.06057 2.07283 2.07676 2.12334 2.08278 2.07078 2.08462 2.12774 2.01744 2.15008 2.11450 2.08173 2.08115 2.12031 2.07416 2.10863 2.10039 2.10208 2.08372 2.09734 2.10760 2.07876 2.09682 2.08624 2.09870 2.09821 3.16327 3.11934 0.03011 -3.10574 1.34343 -2.82011 -0.79578 -0.86767 2.32623 2.75295 -0.44017 0.06491 2.64384 -2.45836 0.12056 -2.41331 0.07320 0.05822 2.54472 0.69377 2.79033 -1.42255 -0.51772 1.57885 -2.63403 -3.03984 -0.94327 1.12703 -2.61516 -0.49491 1.60208 -1.38523 0.73501 2.83201 1.10142 -3.06152 -0.96453 2.33226 -0.15665 -0.13901 -2.62792 2.63536 -0.49331 -2.39592 0.75860 0.06340 -3.06527 -0.92936 2.21811 0.32569 -2.81003 2.84735 -0.28837 0.03217 -3.09114 -3.12214 0.03773 0.54185 -2.59109 -1.50877 1.64147 2.68060 -0.45234 -3.09412 0.01039 0.03876 -3.13991 3.12759 -0.00096 -0.00525 -3.13380 -3.13282 -0.04388 0.04520 3.13414 -0.02207 -3.13684 3.10655 -0.00822 -0.04339 3.10819 -3.13500 0.01657 -3.11504 0.01650 0.00037 3.13190 3.08855 -0.04978 -0.00266 -3.14098 -3.09402 0.04577 -0.00673 3.13306 0.00683 3.13927 -3.13811 -0.00567 0.01214 -3.13358 -3.12766 0.00980 -0.00153 3.13060 -3.13389 -0.00177 -0.00810 -3.14023 3.13766 0.00554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000890 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.449424e-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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7482 1.7524 1.3548 1.3592 1.442 1.2136 1.3726 1.3923 1.1518 1.5119 1.5336 1.5176 1.5169 1.5368 1.4705 1.0821 1.4743 1.0829 1.0912 1.0941 1.0947 1.0948 1.0891 1.0944 1.3318 1.0838 1.5208 1.469 1.0932 1.3926 1.3942 1.3907 1.0824 1.3924 1.0837 1.3941 1.3836 1.0831 1.3926 1.394 1.3924 1.0837 1.395 1.0826 1.395 1.0843 1.3937 1.0844 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 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123.1899 121.1524 119.2737 119.2413 121.4847 118.8403 120.8148 120.3448 120.4405 119.3886 120.1688 120.7564 119.1048 120.1384 119.533 120.2464 120.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 1 -1 181.2415 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 1.7256 -177.9465 76.9698 -161.5838 -45.599 -49.7047 133.2914 157.7229 -25.2291 3.7178 151.4782 -140.8517 6.9086 -138.274 4.1901 3.3394 145.8035 39.7571 159.8817 -81.4985 -29.6548 90.4698 -150.9104 -174.1668 -54.0421 64.5776 -149.8568 -28.3757 91.7731 -79.3879 42.0932 162.242 63.092 -175.4269 -55.2781 133.6322 -8.9717 -7.9642 -150.5681 150.9917 -28.2674 -137.2794 43.4614 3.6314 -175.6278 -53.2491 127.0865 18.6605 -161.0039 163.1419 -16.5225 1.845 -177.1081 -178.8841 2.1628 31.0509 -148.4556 -86.4416 94.0519 153.5923 -25.9142 -177.2818 0.5931 2.221 -179.904 179.1993 -0.0537 -0.3017 -179.5547 -179.4973 -2.5135 2.5903 179.5741 -1.2644 -179.7276 177.9929 -0.4703 -2.4851 178.0856 -179.6222 0.9484 -178.4792 0.9458 0.0204 179.4453 176.9597 -2.8519 -0.1537 -179.9653 -177.2734 2.6229 -0.3846 179.5117 0.3917 179.8689 -179.8011 -0.3239 0.6955 -179.5418 -179.2013 0.5614 -0.0865 179.3723 -179.5596 -0.1007 -0.4653 -179.9243 179.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0625478996 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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2.206166 3.497940 2.682545 2.160400 2.776842 2.694977 3.760024 4.393593 4.073626 3.992080 5.775564 5.152329 6.638069 6.363946 4.947886 5.282414 4.729444 5.396888 4.851576 5.189466 0.000000 4.849500 5.093626 7.522142 3.269153 2.553436 5.821309 6.537357 2.198836 2.224514 1.084197 2.640542 3.505399 2.737774 2.121501 3.885274 4.453277 4.875809 5.553254 4.631399 5.968583 5.522101 6.719377 6.506541 5.024130 5.679907 3.997573 5.467612 3.696984 4.538627 3.098915 0.000000 5.487839 4.925883 9.774332 4.945181 4.689162 7.831616 7.911546 2.184544 2.822198 2.684078 1.089301 3.474492 2.827288 4.079857 4.097217 6.295103 6.984271 7.110633 6.725875 8.161628 7.678557 8.995287 8.762388 6.891131 7.206489 5.973869 6.663252 5.308347 5.699006 3.864062 2.346322 0.000000 6.510498 6.460467 10.390958 4.860695 4.673536 8.707799 7.545868 2.144365 3.490206 3.064008 1.091272 2.714032 4.092783 4.116202 5.396090 6.109283 7.102918 6.811286 7.176566 8.204060 8.299330 9.232504 9.255994 7.965834 8.461610 7.047767 8.110989 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0.1704758 0.1309287 0.0873059 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= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.48D-07 NBFU= 760 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 1.36256675e+00 1.21680398e+00 -1.64102708e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008687012 -0.003029766 -0.011694440 -0.012429434 -0.008535860 0.001355755 0.004888545 -0.013057991 0.002500488 -0.009403870 0.003191833 -0.009427429 0.010132083 -0.001791821 0.013899134 0.004445470 -0.008874901 -0.006516770 0.001557595 0.002560335 -0.007869103 -0.002608002 0.006142704 -0.000225099 -0.003458814 -0.004133987 -0.007733719 0.004912947 -0.003476703 0.007363008 -0.003199968 0.000883440 0.003086935 0.001879511 0.002892351 -0.003055407 -0.000391287 0.002927199 0.003774492 -0.012610382 0.000506343 -0.000400582 0.001629513 0.005456532 0.004522708 0.010681987 0.001881854 -0.002857004 0.000044397 -0.000528024 0.000290054 0.000042159 0.000335417 0.004011039 -0.004258358 0.002010953 -0.003058440 0.003762099 0.003068995 0.000799575 0.002969015 0.004396968 0.000976210 0.005457627 0.000143812 0.001912887 -0.001485979 0.008583144 -0.001991801 -0.008159756 0.000126235 0.002069139 0.000072052 -0.003386914 -0.003860623 0.003154591 0.002503234 0.003884851 -0.003238058 -0.002915153 -0.001933764 -0.001014564 0.002558358 0.004024096 -0.004157144 -0.000515645 0.002009742 0.001203956 0.000131689 0.001374302 0.001474144 0.000107164 -0.000332769 -0.000159205 -0.001452147 0.000622495 0.001020176 0.001679297 0.000973735 -0.001210057 0.000552973 -0.001687688 0.000763180 0.001038823 0.001827275 0.001900947 -0.002018306 -0.000060026 -0.002056060 0.000741235 -0.000726654 -0.000011338 -0.000115895 0.000243543 -0.001968255 -0.000539497 0.000804710 0.000302408 0.000142748 0.001376144 0.000522061 0.000854714 0.000191748 0.000517193 -0.001449308 0.000272062 0.001449320 0.000338670 -0.000513846 0.000937524 -0.000129350 -0.001085526 -0.001001392 -0.000511436 -0.000787528 -0.000252853 0.000705586 0.001309034 -0.001332737 0.000000098 0.000343058 0.013899134 0.004163691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.23516285196 -2150.23516537807 -0.000002526112 -2150.23516534842 0.000000029651 -2150.23516541296 -0.000000064546 -2150.23516541328 -0.000000000318 -2150.23516541345 -0.000000000171 -2150.23516541363 -0.000000000172 -2150.23516541344 0.000000000186 -2150.23516541378 -0.000000000344 -2150.23516541 9 2.143025714435e+03 -1.128789928284e+04 3.878264774676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT362743.800S Tue Oct 8 08:41:49 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.084768 0.069332 -0.182311 0.156047 -0.227221 -0.034037 -0.323149 0.544188 -0.121705 0.063291 -0.495354 -0.517050 -1.553602 -0.625326 0.893484 0.519528 0.664880 -0.458491 0.642383 -0.537050 -0.704340 0.039830 -0.234603 -0.622451 -0.008484 0.169606 -0.413934 -0.005042 0.009756 0.200620 0.208273 0.150823 0.168251 0.173118 0.164593 0.158969 0.163003 0.192619 0.252586 0.205888 0.163661 0.177037 0.158235 0.185819 0.168710 0.157375 0.157482 -0.00000 -101.57217 -101.57104 -24.70457 -19.19461 -19.17963 -19.13333 -14.33725 -10.32652 -10.29550 -10.28897 -10.27377 -10.25797 -10.24577 -10.23636 -10.21206 -10.21104 -10.20366 -10.20306 -10.20209 -10.19620 -10.19522 -10.19457 -10.18018 -10.17933 -10.17905 -10.17689 -10.17204 -10.16427 -10.16141 -9.48679 -9.48559 -7.25159 -7.25046 -7.24143 -7.24120 -7.24018 -7.24001 -1.24273 -1.13594 -1.09714 -1.04721 -0.93752 -0.92399 -0.89837 -0.88958 -0.86297 -0.84319 -0.82150 -0.78285 -0.77523 -0.76103 -0.75583 -0.74306 -0.73256 -0.69633 -0.67501 -0.66016 -0.64132 -0.61889 -0.60655 -0.60401 -0.58582 -0.56726 -0.56487 -0.55434 -0.54526 -0.52627 -0.51274 -0.50880 -0.50072 -0.49422 -0.49168 -0.48863 -0.47575 -0.47257 -0.46481 -0.45652 -0.44806 -0.44180 -0.44023 -0.43369 -0.43085 -0.42517 -0.41973 -0.41192 -0.41094 -0.40503 -0.40292 -0.39699 -0.38987 -0.38757 -0.38246 -0.37773 -0.37590 -0.36934 -0.36696 -0.36224 -0.35306 -0.35075 -0.34614 -0.34316 -0.33785 -0.33530 -0.33365 -0.32199 -0.31085 -0.29193 -0.27647 -0.26499 -0.26336 -0.24607 -0.23513 -0.04382 -0.03723 -0.03380 -0.02141 -0.01656 -0.01263 -0.00560 -0.00351 0.00232 0.00842 0.01174 0.01516 0.01645 0.01951 0.02494 0.02882 0.03132 0.03482 0.03981 0.04097 0.04760 0.04954 0.05375 0.05559 0.06001 0.06193 0.06626 0.06765 0.07114 0.07752 0.07803 0.08491 0.08710 0.08920 0.09197 0.09336 0.09460 0.09766 0.10005 0.10314 0.10583 0.11074 0.11355 0.11598 0.11733 0.11932 0.12360 0.12555 0.12612 0.13002 0.13286 0.13577 0.13826 0.14068 0.14283 0.14479 0.14722 0.15069 0.15253 0.15406 0.15535 0.15866 0.16082 0.16596 0.16727 0.16916 0.17223 0.17390 0.17774 0.17888 0.18211 0.18654 0.18823 0.18953 0.19092 0.19571 0.19725 0.19940 0.20171 0.20437 0.20671 0.20870 0.20938 0.21238 0.21432 0.21561 0.21881 0.21928 0.22328 0.22501 0.22752 0.22816 0.23067 0.23266 0.23570 0.23820 0.23998 0.24149 0.24366 0.24598 0.24803 0.24855 0.25096 0.25206 0.25517 0.25895 0.26176 0.26280 0.26504 0.26632 0.26763 0.27070 0.27326 0.27439 0.27658 0.27938 0.28225 0.28656 0.28719 0.28891 0.29184 0.29634 0.29766 0.29948 0.30611 0.30991 0.31219 0.31384 0.31710 0.31942 0.32658 0.32763 0.33077 0.33191 0.33446 0.33713 0.34083 0.34383 0.34983 0.35141 0.35392 0.35871 0.35988 0.36166 0.36572 0.36868 0.37164 0.37357 0.37568 0.38224 0.38692 0.38832 0.39311 0.39906 0.40745 0.40821 0.41260 0.41672 0.42218 0.43248 0.43290 0.44087 0.44495 0.45232 0.46239 0.46544 0.47400 0.47588 0.48122 0.48598 0.49281 0.49636 0.50171 0.51351 0.51611 0.51866 0.52162 0.53166 0.53523 0.53658 0.54539 0.54924 0.55665 0.55832 0.56946 0.57327 0.57800 0.58268 0.58601 0.59166 0.59498 0.59855 0.60110 0.60333 0.60907 0.61662 0.61811 0.62343 0.63296 0.63555 0.64173 0.64593 0.65019 0.65337 0.65650 0.65989 0.66504 0.66855 0.67460 0.67706 0.68101 0.68198 0.68350 0.68853 0.69502 0.69868 0.70255 0.70541 0.70773 0.71161 0.71341 0.71949 0.72021 0.72497 0.72626 0.73267 0.73475 0.74090 0.74749 0.75076 0.75885 0.76430 0.76664 0.76896 0.77114 0.77641 0.77875 0.78231 0.78895 0.79568 0.79928 0.80483 0.81058 0.81873 0.82106 0.82557 0.83119 0.83242 0.83684 0.83973 0.84713 0.85052 0.85826 0.86021 0.86397 0.87294 0.88174 0.88673 0.89020 0.89459 0.90099 0.90928 0.91334 0.91861 0.92894 0.93063 0.93723 0.94352 0.94674 0.94908 0.95517 0.96308 0.96818 0.96962 0.97636 0.98359 0.98957 0.99338 1.00118 1.00992 1.01060 1.01930 1.02591 1.02904 1.03083 1.03694 1.04159 1.05124 1.05384 1.06211 1.07375 1.07784 1.07982 1.08579 1.09354 1.09675 1.10815 1.11615 1.11880 1.12807 1.13762 1.14452 1.14985 1.15702 1.16349 1.17464 1.19526 1.19754 1.20405 1.21424 1.23051 1.24109 1.24460 1.25758 1.26412 1.27122 1.28225 1.30523 1.31034 1.32196 1.32471 1.33818 1.34141 1.36147 1.36233 1.37159 1.38530 1.39321 1.39508 1.40531 1.42605 1.43731 1.44700 1.45286 1.45838 1.46576 1.47092 1.47845 1.48606 1.48988 1.50587 1.50906 1.51425 1.51571 1.51903 1.52507 1.53425 1.53989 1.54999 1.55483 1.56705 1.57218 1.57511 1.57689 1.58244 1.58917 1.59606 1.60297 1.60784 1.61459 1.62127 1.62813 1.63407 1.63884 1.64782 1.65371 1.66870 1.67290 1.67476 1.68561 1.69302 1.70169 1.70462 1.70994 1.71793 1.72207 1.72562 1.73360 1.73999 1.74518 1.75766 1.76375 1.77364 1.77519 1.78684 1.79595 1.80424 1.81569 1.81741 1.82895 1.83237 1.84103 1.84648 1.84817 1.85626 1.86937 1.88167 1.89496 1.90718 1.91326 1.91514 1.92970 1.93295 1.93957 1.94069 1.94842 1.95799 1.95963 1.97231 1.98150 1.98599 1.99162 1.99704 2.00228 2.01244 2.02114 2.02717 2.03353 2.04278 2.04962 2.05247 2.06345 2.07283 2.07882 2.08483 2.09442 2.09986 2.10410 2.10946 2.11357 2.13546 2.14015 2.15514 2.16854 2.18468 2.19896 2.20410 2.22203 2.22932 2.23319 2.23649 2.25285 2.27463 2.28010 2.30820 2.31620 2.32585 2.33532 2.33580 2.34369 2.34985 2.36197 2.38050 2.39696 2.40667 2.41535 2.43157 2.45016 2.45070 2.45643 2.47747 2.48575 2.48994 2.50402 2.51493 2.52642 2.53223 2.54333 2.56248 2.57137 2.57754 2.58962 2.60562 2.61944 2.62725 2.63567 2.63804 2.65290 2.65505 2.66330 2.68342 2.69127 2.70030 2.70908 2.72374 2.72858 2.73000 2.73936 2.74947 2.75142 2.76113 2.76729 2.77090 2.77910 2.78375 2.79493 2.79721 2.80551 2.81119 2.82530 2.83049 2.83460 2.84116 2.84540 2.84758 2.85864 2.86334 2.86847 2.88934 2.89101 2.90190 2.90899 2.91901 2.93041 2.93758 2.94722 2.95251 2.96534 2.97613 2.98840 2.99838 3.00622 3.01336 3.03921 3.04782 3.06318 3.08356 3.09117 3.10199 3.10442 3.10764 3.11662 3.12137 3.14412 3.15359 3.16089 3.17665 3.18445 3.19803 3.20503 3.21206 3.22558 3.24001 3.26920 3.27275 3.31828 3.34453 3.36248 3.37287 3.38116 3.40279 3.41371 3.42277 3.45750 3.46075 3.52942 3.55547 3.56526 3.57711 3.59596 3.63897 3.64641 3.65964 3.69390 3.70525 3.72694 3.77934 3.78315 3.79176 3.81369 3.82998 3.84149 3.85412 3.89274 3.90157 3.96901 3.97123 3.98045 3.99811 4.01619 4.03887 4.07042 4.08260 4.10512 4.13333 4.16145 4.16815 4.18031 4.18786 4.23056 4.25842 4.31140 4.32328 4.53466 4.56354 4.62731 4.84382 4.85445 4.87175 5.11876 5.13717 5.15402 5.25111 5.42562 5.43586 5.65680 5.88494 5.89389 6.33955 6.46227 6.74809 9.79960 9.83373 23.53309 23.55378 23.62489 23.77186 23.79944 23.86731 23.88685 23.91674 23.95435 23.95717 23.96740 23.98379 23.99490 24.01364 24.03968 24.07858 24.08708 24.10101 24.17026 24.18566 24.19823 24.35520 25.95382 25.99555 26.09988 26.18023 26.60977 26.69551 35.87887 49.93083 49.98626 50.02481 66.80587 215.79803 215.83779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.068540 0.091742 -0.190735 0.153374 -0.238280 -0.040673 -0.310420 0.565539 0.272429 -0.158954 -0.497805 -0.515201 -1.886854 -0.506089 0.898925 0.598239 0.813380 -0.525842 0.450801 -0.673168 -0.604206 0.060199 -0.170812 -0.533903 -0.184413 0.137269 -0.257933 0.171231 -0.188188 0.195975 0.205687 0.152739 0.170057 0.173309 0.164474 0.159094 0.165352 0.196095 0.247259 0.200322 0.166763 0.179878 0.159778 0.180692 0.163790 0.158934 0.161610 -0.00000 1.39370257e+00 1.28115651e+00 -1.51654182e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5424 3.2564 -3.8547 6.1653 -176.1213 -185.4706 -200.5479 -0.2855 -0.1926 -13.4305 11.2586 1.9093 -13.1679 -0.2855 -0.1926 -13.4305 -46.1703 0.8263 -38.0319 77.4314 74.3601 -68.1801 51.6816 -69.6822 -18.4970 31.7752 -8034.7583 -6493.2915 -1703.5743 -146.9293 120.4502 -1.4386 -327.6786 107.8340 -169.0529 -2505.2903 -1728.6222 -1556.6508 -117.1144 84.8623 179.7988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON26 APULGAR Optimization Cyfluthrin CONF2 octanol EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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Optimization Cyfluthrin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7482 1.7524 1.3548 1.3592 1.442 1.2136 1.3726 1.3923 1.1518 1.5119 1.5336 1.5176 1.5169 1.5368 1.4705 1.0821 1.4743 1.0829 1.0912 1.0941 1.0947 1.0948 1.0891 1.0944 1.3318 1.0838 1.5208 1.469 1.0932 1.3926 1.3942 1.3907 1.0824 1.3924 1.0837 1.3941 1.3836 1.0831 1.3926 1.394 1.3924 1.0837 1.395 1.0826 1.395 1.0843 1.3937 1.0844 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.6197 120.3062 120.2598 117.5879 115.4497 120.6048 112.9799 122.6027 114.1172 119.3014 113.6091 115.4794 124.0892 114.7735 121.9941 116.8813 111.1871 113.0916 109.6616 110.0756 107.6254 108.2798 107.9487 110.3852 112.8159 109.1641 108.4295 107.8409 108.0592 125.5343 118.1208 116.3411 122.3237 113.3344 124.341 113.6957 124.3791 121.9178 111.9061 105.0419 109.9573 111.754 110.0054 108.0068 119.5065 119.8893 120.6024 119.8794 120.9234 119.1637 119.8004 120.3818 119.8136 123.1081 118.0608 118.7651 118.9891 121.6584 119.3349 118.647 119.44 121.9105 115.5906 123.1899 121.1524 119.2737 119.2413 121.4847 118.8403 120.8148 120.3448 120.4405 119.3886 120.1688 120.7564 119.1048 120.1384 119.533 120.2464 120.2184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.2415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7254 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 1.7256 -177.9465 76.9698 -161.5838 -45.599 -49.7047 133.2914 157.7229 -25.2291 3.7178 151.4782 -140.8517 6.9086 -138.274 4.1901 3.3394 145.8035 39.7571 159.8817 -81.4985 -29.6548 90.4698 -150.9104 -174.1668 -54.0421 64.5776 -149.8568 -28.3757 91.7731 -79.3879 42.0932 162.242 63.092 -175.4269 -55.2781 133.6322 -8.9717 -7.9642 -150.5681 150.9917 -28.2674 -137.2794 43.4614 3.6314 -175.6278 -53.2491 127.0865 18.6605 -161.0039 163.1419 -16.5225 1.845 -177.1081 -178.8841 2.1628 31.0509 -148.4556 -86.4416 94.0519 153.5923 -25.9142 -177.2818 0.5931 2.221 -179.904 179.1993 -0.0537 -0.3017 -179.5547 -179.4973 -2.5135 2.5903 179.5741 -1.2644 -179.7276 177.9929 -0.4703 -2.4851 178.0856 -179.6222 0.9484 -178.4792 0.9458 0.0204 179.4453 176.9597 -2.8519 -0.1537 -179.9653 -177.2734 2.6229 -0.3846 179.5117 0.3917 179.8689 -179.8011 -0.3239 0.6955 -179.5418 -179.2013 0.5614 -0.0865 179.3723 -179.5596 -0.1007 -0.4653 -179.9243 179.7744 0.3154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00168 0.00228 0.00291 0.00377 0.00527 0.01222 0.01641 0.01701 0.01732 0.01751 0.01787 0.01837 0.01848 0.01882 0.01991 0.02047 0.02131 0.02224 0.02250 0.02371 0.02520 0.02569 0.02612 0.02709 0.02749 0.02863 0.02938 0.03027 0.03116 0.03141 0.03282 0.03617 0.04075 0.04390 0.04466 0.04581 0.04697 0.05379 0.06002 0.06056 0.06383 0.06533 0.07199 0.07546 0.08197 0.09885 0.10132 0.10711 0.10731 0.11096 0.11185 0.11498 0.11782 0.11908 0.12103 0.12171 0.12275 0.12357 0.12437 0.12535 0.13332 0.13853 0.14367 0.14851 0.15934 0.16180 0.16576 0.16953 0.17732 0.18156 0.18357 0.18694 0.18847 0.18972 0.19327 0.19353 0.19546 0.20221 0.21020 0.21873 0.22007 0.22884 0.24501 0.25202 0.25969 0.26405 0.26824 0.27235 0.29458 0.29934 0.30136 0.30907 0.31249 0.32086 0.32258 0.32838 0.32921 0.33040 0.33438 0.33514 0.33702 0.34278 0.34799 0.35305 0.35490 0.35573 0.35658 0.35724 0.35813 0.35924 0.35968 0.35985 0.36146 0.36201 0.36247 0.36487 0.37067 0.39711 0.41136 0.42259 0.42663 0.43645 0.44031 0.46131 0.46602 0.46762 0.47272 0.49160 0.51425 0.52462 0.62010 0.81665 1.25368 1.70063 Angle between quadratic step and forces= 76.84 degrees. 1 2 0.00021187 0.00000005 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 3.30358 3.31162 2.56025 2.56857 2.72501 2.29331 2.59378 2.63106 2.17658 2.85711 2.89810 2.86782 2.86662 2.90416 2.77893 2.04493 2.78596 2.04636 2.06199 2.06756 2.06863 2.06890 2.05802 2.06817 2.51679 2.04817 2.87388 2.77597 2.06584 2.63171 2.63461 2.62813 2.04549 2.63131 2.04794 2.63456 2.61454 2.04673 2.63172 2.63427 2.63128 2.04793 2.63609 2.04577 2.63625 2.04911 2.63364 2.04913 2.04629 2.03540 2.09974 2.09893 2.05230 2.01498 2.10495 1.97187 2.13982 1.99172 2.08220 1.98285 2.01550 2.16577 2.00318 2.12920 2.03996 1.94058 1.97382 1.91396 1.92118 1.87842 1.88984 1.88406 1.92658 1.96901 1.90527 1.89245 1.88218 1.88599 2.19099 2.06160 2.03053 2.13495 1.97806 2.17016 1.98436 2.17083 2.12787 1.95313 1.83333 1.91912 1.95048 1.91996 1.88507 2.08578 2.09246 2.10491 2.09229 2.11051 2.07980 2.09091 2.10106 2.09114 2.14864 2.06055 2.07284 2.07675 2.12334 2.08279 2.07078 2.08462 2.12774 2.01744 2.15007 2.11451 2.08172 2.08115 2.12031 2.07415 2.10862 2.10041 2.10208 2.08372 2.09734 2.10760 2.07877 2.09681 2.08624 2.09870 2.09821 3.16326 3.11935 0.03012 -3.10575 1.34338 -2.82017 -0.79585 -0.86751 2.32637 2.75278 -0.44033 0.06489 2.64379 -2.45833 0.12058 -2.41334 0.07313 0.05828 2.54475 0.69389 2.79046 -1.42242 -0.51757 1.57900 -2.63388 -3.03978 -0.94321 1.12709 -2.61549 -0.49525 1.60174 -1.38558 0.73466 2.83166 1.10116 -3.06178 -0.96478 2.33232 -0.15659 -0.13900 -2.62791 2.63530 -0.49336 -2.39598 0.75854 0.06338 -3.06528 -0.92937 2.21808 0.32569 -2.81005 2.84736 -0.28837 0.03220 -3.09112 -3.12212 0.03775 0.54194 -2.59104 -1.50869 1.64152 2.68069 -0.45229 -3.09415 0.01035 0.03876 -3.13992 3.12762 -0.00094 -0.00527 -3.13382 -3.13282 -0.04387 0.04521 3.13416 -0.02207 -3.13684 3.10656 -0.00821 -0.04337 3.10818 -3.13500 0.01655 -3.11505 0.01651 0.00036 3.13191 3.08853 -0.04977 -0.00268 -3.14099 -3.09400 0.04578 -0.00671 3.13307 0.00684 3.13930 -3.13812 -0.00565 0.01214 -3.13360 -3.12765 0.00980 -0.00151 3.13064 -3.13391 -0.00176 -0.00812 -3.14027 3.13766 0.00551 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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3.30356 3.31160 2.56024 2.56859 2.72498 2.29331 2.59377 2.63106 2.17659 2.85707 2.89814 2.86782 2.86662 2.90417 2.77895 2.04494 2.78595 2.04636 2.06199 2.06757 2.06863 2.06890 2.05803 2.06817 2.51680 2.04817 2.87388 2.77597 2.06584 2.63171 2.63462 2.62814 2.04550 2.63131 2.04794 2.63456 2.61455 2.04673 2.63173 2.63426 2.63126 2.04793 2.63610 2.04577 2.63627 2.04911 2.63363 2.04914 2.04629 2.03543 2.09975 2.09895 2.05234 2.01494 2.10495 1.97185 2.13985 1.99174 2.08221 1.98285 2.01546 2.16575 2.00315 2.12919 2.03998 1.94062 1.97383 1.91397 1.92117 1.87842 1.88984 1.88406 1.92659 1.96901 1.90528 1.89246 1.88218 1.88598 2.19098 2.06159 2.03054 2.13495 1.97803 2.17018 1.98440 2.17081 2.12785 1.95308 1.83334 1.91916 1.95053 1.91991 1.88508 2.08578 2.09248 2.10489 2.09230 2.11052 2.07978 2.09091 2.10107 2.09113 2.14862 2.06058 2.07283 2.07676 2.12333 2.08278 2.07079 2.08462 2.12773 2.01743 2.15008 2.11450 2.08173 2.08115 2.12031 2.07416 2.10864 2.10039 2.10209 2.08372 2.09735 2.10760 2.07875 2.09682 2.08623 2.09869 2.09822 3.16324 3.11933 0.03011 -3.10575 1.34355 -2.81995 -0.79561 -0.86792 2.32599 2.75318 -0.43994 0.06495 2.64385 -2.45834 0.12057 -2.41331 0.07316 0.05821 2.54468 0.69376 2.79034 -1.42254 -0.51770 1.57888 -2.63400 -3.03983 -0.94325 1.12706 -2.61512 -0.49488 1.60211 -1.38519 0.73506 2.83205 1.10145 -3.06148 -0.96450 2.33230 -0.15667 -0.13895 -2.62793 2.63528 -0.49340 -2.39597 0.75855 0.06334 -3.06533 -0.92939 2.21807 0.32562 -2.81010 2.84736 -0.28836 0.03214 -3.09117 -3.12216 0.03771 0.54202 -2.59086 -1.50863 1.64168 2.68075 -0.45213 -3.09406 0.01045 0.03875 -3.13993 3.12753 -0.00102 -0.00525 -3.13380 -3.13281 -0.04388 0.04522 3.13415 -0.02208 -3.13685 3.10655 -0.00823 -0.04340 3.10818 -3.13501 0.01657 -3.11503 0.01650 0.00038 3.13191 3.08857 -0.04975 -0.00264 -3.14096 -3.09404 0.04575 -0.00676 3.13303 0.00683 3.13927 -3.13811 -0.00567 0.01215 -3.13358 -3.12765 0.00980 -0.00154 3.13056 -3.13390 -0.00180 -0.00810 -3.14020 3.13768 0.00557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000775 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.280505e-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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7482 1.7524 1.3548 1.3592 1.442 1.2136 1.3726 1.3923 1.1518 1.5119 1.5336 1.5176 1.5169 1.5368 1.4705 1.0821 1.4743 1.0829 1.0912 1.0941 1.0947 1.0948 1.0891 1.0944 1.3318 1.0838 1.5208 1.469 1.0932 1.3926 1.3942 1.3907 1.0824 1.3924 1.0837 1.3941 1.3836 1.0831 1.3926 1.394 1.3924 1.0837 1.395 1.0826 1.395 1.0843 1.3937 1.0844 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.6197 120.3062 120.2598 117.5879 115.4497 120.6048 112.9799 122.6027 114.1172 119.3014 113.6091 115.4794 124.0892 114.7735 121.9941 116.8813 111.1871 113.0916 109.6616 110.0756 107.6254 108.2798 107.9487 110.3852 112.8159 109.1641 108.4295 107.8409 108.0592 125.5343 118.1208 116.3411 122.3237 113.3344 124.341 113.6957 124.3791 121.9178 111.9061 105.0419 109.9573 111.754 110.0054 108.0068 119.5065 119.8893 120.6024 119.8794 120.9234 119.1637 119.8004 120.3818 119.8136 123.1081 118.0608 118.7651 118.9891 121.6584 119.3349 118.647 119.44 121.9105 115.5906 123.1899 121.1524 119.2737 119.2413 121.4847 118.8403 120.8148 120.3448 120.4405 119.3886 120.1688 120.7564 119.1048 120.1384 119.533 120.2464 120.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 1 -1 181.2415 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 1.7256 -177.9465 76.9698 -161.5838 -45.599 -49.7047 133.2914 157.7229 -25.2291 3.7178 151.4782 -140.8517 6.9086 -138.274 4.1901 3.3394 145.8035 39.7571 159.8817 -81.4985 -29.6548 90.4698 -150.9104 -174.1668 -54.0421 64.5776 -149.8568 -28.3757 91.7731 -79.3879 42.0932 162.242 63.092 -175.4269 -55.2781 133.6322 -8.9717 -7.9642 -150.5681 150.9917 -28.2674 -137.2794 43.4614 3.6314 -175.6278 -53.2491 127.0865 18.6605 -161.0039 163.1419 -16.5225 1.845 -177.1081 -178.8841 2.1628 31.0509 -148.4556 -86.4416 94.0519 153.5923 -25.9142 -177.2818 0.5931 2.221 -179.904 179.1993 -0.0537 -0.3017 -179.5547 -179.4973 -2.5135 2.5903 179.5741 -1.2644 -179.7276 177.9929 -0.4703 -2.4851 178.0856 -179.6222 0.9484 -178.4792 0.9458 0.0204 179.4453 176.9597 -2.8519 -0.1537 -179.9653 -177.2734 2.6229 -0.3846 179.5117 0.3917 179.8689 -179.8011 -0.3239 0.6955 -179.5418 -179.2013 0.5614 -0.0865 179.3723 -179.5596 -0.1007 -0.4653 -179.9243 179.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3116.4324179784 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0602724055 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.930787 0.000000 7.684910 9.327457 0.000000 4.779013 6.598082 6.297479 0.000000 6.156376 7.208899 6.263907 2.254830 0.000000 5.098712 6.834348 2.689931 5.069954 5.601234 0.000000 6.440888 8.991161 7.057073 3.317283 5.173181 6.264650 0.000000 4.607453 5.268675 8.844795 3.086014 3.641833 7.153216 5.756991 0.000000 3.183443 4.109869 7.906818 2.857531 3.743271 5.938360 5.604197 1.511918 0.000000 4.500254 5.226176 7.508419 2.368210 2.380075 5.980694 5.574258 1.533608 1.536813 0.000000 5.503052 5.399888 10.070131 4.536630 4.615550 8.370814 7.219059 1.517582 2.627053 2.579776 0.000000 5.268647 6.430765 9.299215 3.064683 4.113210 7.737447 4.935938 1.516948 2.590619 2.649886 2.530158 0.000000 2.731168 2.704199 8.337192 4.183596 4.789168 6.139411 6.898223 2.616168 1.470549 2.595452 3.070965 3.868639 0.000000 5.115824 6.344033 6.531948 1.359231 1.213568 5.396445 4.614661 2.657040 2.633648 1.474266 3.865000 3.134217 3.827246 0.000000 1.748178 1.752432 8.294803 4.898272 5.753949 5.850196 7.265019 3.817099 2.492552 3.753030 4.328440 4.878805 1.331826 4.778574 0.000000 5.811283 7.844316 5.631079 1.442013 2.667532 4.947066 2.620481 4.476992 4.282956 3.699575 5.895996 4.242948 5.556919 2.383979 6.161182 0.000000 5.866600 7.898572 4.110683 2.455312 3.113913 3.686389 3.474337 5.447347 4.916142 4.375322 6.837563 5.508485 5.937526 3.090383 6.340743 1.520790 0.000000 6.020032 8.392092 6.347335 2.310153 4.049943 5.575990 1.151798 5.052321 4.880414 4.649576 6.525561 4.440356 6.193806 3.560381 6.661919 1.468983 2.475210 0.000000 4.866270 6.926328 3.627514 2.830879 3.671662 2.429706 4.135122 5.464996 4.573100 4.350946 6.838944 5.765170 5.322755 3.404890 5.478078 2.517634 1.392639 3.270159 0.000000 7.188810 9.135282 3.629118 3.686376 3.765790 4.166577 4.219025 6.643628 6.215346 5.497411 7.968924 6.677840 7.214294 4.117193 7.638238 2.523820 1.394174 3.342617 2.420742 0.000000 5.486932 7.367214 2.364371 4.183071 4.637763 1.372570 5.301679 6.656913 5.650060 5.435236 7.951605 7.091961 6.158031 4.565952 6.140368 3.798522 2.409015 4.522318 1.390745 2.795611 0.000000 7.630315 9.491887 2.364831 4.812730 4.737015 3.656395 5.350911 7.671199 7.061752 6.411101 8.962731 7.862787 7.869550 5.138436 8.142033 3.804336 2.410840 4.564868 2.795168 1.392431 2.428388 0.000000 6.876715 8.678947 1.354824 4.987548 5.082960 2.372322 5.794577 7.654761 6.800319 6.361744 8.933071 8.019345 7.390319 5.299625 7.468146 4.276524 2.755968 5.026486 2.396643 2.391741 1.394148 1.383555 0.000000 4.259397 5.589828 3.845088 5.104466 5.535401 1.392297 6.849924 6.610596 5.280805 5.465835 7.678861 7.414303 5.190050 5.215578 4.794250 5.361588 4.336810 6.101183 3.004475 5.050446 2.398151 4.727285 3.527704 0.000000 4.095164 5.282914 4.818553 6.138396 6.773049 2.356480 7.688203 7.332639 5.888094 6.361864 8.328529 8.159194 5.534442 6.319550 4.813783 6.499677 5.561307 7.068588 4.179722 6.328655 3.599100 5.969658 4.701149 1.392647 0.000000 4.241019 5.058004 4.418734 4.650577 4.653419 2.450842 7.009286 5.781295 4.544892 4.519985 6.704305 6.771799 4.393541 4.416608 4.257485 5.124950 4.283237 6.111414 3.152835 5.047728 2.894009 4.912119 3.936802 1.393997 2.427195 0.000000 3.889443 4.319562 6.040678 6.700268 7.218339 3.640496 8.582589 7.311118 5.840611 6.444703 8.098123 8.306952 5.149867 6.704245 4.280809 7.303670 6.532412 7.934277 5.184196 7.395722 4.778297 7.130224 5.908017 2.403057 1.392412 2.794734 0.000000 4.028076 4.030529 5.732771 5.372854 5.291724 3.701150 7.977486 5.755435 4.481784 4.641271 6.418590 6.948975 3.894414 4.958393 3.634216 6.115846 5.489783 7.094442 4.400117 6.341169 4.275077 6.278914 5.325726 2.401069 2.787496 1.394957 2.409387 0.000000 3.855700 3.579081 6.434349 6.367887 6.575415 4.169434 8.718521 6.569867 5.181541 5.666429 7.177513 7.739844 4.335930 6.109769 3.653210 7.141574 6.508396 7.951021 5.281112 7.407655 5.056101 7.268670 6.174306 2.780219 2.419348 2.424164 1.395045 1.393660 0.000000 2.743851 4.457533 7.513863 2.455823 3.960139 5.482070 4.755572 2.189506 1.082132 2.205645 3.515792 2.684042 2.168561 2.767779 2.713004 3.783162 4.418881 4.139754 4.028383 5.787953 5.177156 6.649466 6.373724 4.984590 5.556988 4.517673 5.692885 4.679376 5.286767 0.000000 5.007142 5.178253 7.694394 3.281531 2.566572 6.259669 6.565914 2.217294 2.244849 1.082886 2.669089 3.522899 2.769784 2.121338 3.968442 4.484021 4.965269 5.584079 4.886233 5.954030 5.790993 6.742663 6.649037 5.615240 6.518305 4.471263 6.463599 4.400415 5.500159 3.104038 0.000000 5.515659 4.928108 9.961501 4.962223 4.718387 8.247171 7.903481 2.189198 2.833314 2.700560 1.091156 3.491012 2.840855 4.095457 4.098997 6.326485 7.074975 7.119893 6.953497 8.168996 7.932151 9.040864 8.913679 7.428175 8.046001 6.339365 7.687934 5.882750 6.637217 3.874308 2.376887 0.000000 6.522812 6.469127 10.534840 4.869496 4.673126 9.046331 7.455155 2.148827 3.507646 3.078678 1.094107 2.731724 4.114284 4.118252 5.397119 6.106388 7.155258 6.755720 7.349981 8.178261 8.497273 9.244403 9.363963 8.444463 9.197894 7.428556 9.033871 7.229199 8.091227 4.325041 3.098511 1.763708 0.000000 5.524491 5.311548 10.849761 5.227656 5.609158 8.986617 7.625563 2.154493 3.068513 3.460877 1.094670 2.820059 3.298788 4.753456 4.376828 6.610339 7.593991 7.060795 7.521719 8.793869 8.652320 9.796959 9.712694 8.249072 8.759269 7.362286 8.448214 6.989273 7.579271 3.829312 3.653658 1.771504 1.770182 0.000000 6.310957 7.358066 9.682431 3.439298 4.063201 8.367355 5.199622 2.157951 3.461130 3.078002 2.812726 1.094817 4.735681 3.339068 5.843727 4.417849 5.781761 4.678755 6.258404 6.801276 7.591673 8.057036 8.378638 8.120521 8.974066 7.406181 9.164807 7.638389 8.541030 3.653035 3.803569 3.786147 2.568307 3.237689 0.000000 4.987205 6.625093 8.623191 2.399822 3.965931 7.103041 3.872300 2.183670 2.720823 2.860438 3.487910 1.089060 4.120525 2.926508 4.951108 3.445697 4.747820 3.435464 5.039102 5.944557 6.405593 7.146221 7.320477 6.932980 7.695859 6.460027 8.002594 6.821196 7.598836 2.393090 3.890507 4.346629 3.763184 3.792859 1.771595 0.000000 5.399199 6.467648 10.194442 4.019844 5.194705 8.477989 5.491484 2.142170 3.096435 3.531255 2.733095 1.094426 4.137470 4.181716 5.026607 5.182291 6.442742 5.178642 6.608691 7.654227 7.928770 8.828385 8.927081 8.093239 8.702002 7.507862 8.760551 7.573285 8.221633 3.146907 4.339341 3.768864 2.995571 2.577965 1.769346 1.767142 0.000000 3.696853 2.787834 8.970544 4.887104 5.076337 6.879923 7.787464 2.865167 2.199928 2.884833 2.782506 4.281745 1.083842 4.268929 2.056567 6.273431 6.668176 7.027563 6.119896 7.873285 6.898593 8.515176 8.064100 5.852344 6.206506 4.882491 5.671755 4.181500 4.653546 3.117310 2.685863 2.210028 3.792364 3.035456 5.002915 4.751283 4.525332 0.000000 6.765973 8.607163 6.086696 2.085806 2.467256 5.765384 3.131814 4.763663 4.864362 3.994397 6.055948 4.453761 6.186363 2.581040 6.941856 1.093193 2.155318 2.084666 3.378509 2.643544 4.528752 4.015195 4.757703 6.196597 7.409705 5.827600 8.189360 6.797265 7.924854 4.535678 4.665563 6.505012 6.073851 6.849497 4.356928 3.793918 5.452857 6.777428 0.000000 3.805903 5.985312 4.498838 2.527989 3.775378 2.676187 4.110850 4.785117 3.731912 3.818506 6.167276 5.142407 4.418853 3.177807 4.488206 2.726695 2.158797 3.320107 1.082428 3.405744 2.138455 3.877565 3.376494 2.830486 3.815606 2.932537 4.659509 3.966940 4.728290 3.100973 4.443390 6.298136 6.791619 6.751338 5.787091 4.440942 5.889735 5.299420 3.721863 0.000000 8.013159 9.939996 4.507818 4.028222 3.923921 5.250078 4.256287 6.937190 6.731502 5.876378 8.221955 6.818344 7.846762 4.418650 8.391983 2.727241 2.155571 3.440226 3.403108 1.083725 3.879120 2.147981 3.375273 6.109095 7.398027 6.016794 8.436647 7.263572 8.384448 6.343026 6.339405 8.494803 8.294004 9.071373 6.777453 6.106199 7.813161 8.459663 2.432343 4.303272 0.000000 8.703128 10.511824 2.590826 5.777266 5.500386 4.506383 6.124942 8.628826 8.085747 7.349653 9.886040 8.795009 8.897825 6.039919 9.192874 4.688360 3.403925 5.399732 3.877923 2.166799 3.399296 1.083083 2.134378 5.615453 6.829161 5.804128 8.003734 7.157698 8.152828 7.703796 7.624295 9.951074 10.104343 10.754446 8.910631 8.090329 9.782045 9.503526 4.727514 4.960226 2.499776 0.000000 4.603063 6.062219 4.842653 6.714861 7.535647 2.542979 7.825749 8.115528 6.666961 7.203519 9.187699 8.814785 6.389130 7.064154 5.591970 6.932195 5.931021 7.330259 4.554105 6.624347 3.860512 6.170054 4.861585 2.142056 1.083719 3.399990 2.165514 3.871014 3.409845 6.202185 7.453421 8.976819 10.061530 9.575493 9.650811 8.256123 9.322543 7.134124 7.884921 4.259670 7.703232 6.979886 0.000000 4.833060 5.701346 4.139611 4.108955 3.754419 2.721347 6.628472 5.472069 4.439637 4.063164 6.421256 6.418228 4.556536 3.728713 4.722534 4.476842 3.628632 5.632213 2.759737 4.288772 2.643907 4.241824 3.490575 2.159011 3.409478 1.082577 3.877282 2.154933 3.404644 4.476318 3.973743 6.092488 7.016162 7.200267 6.918636 6.115154 7.265862 4.985814 5.040055 2.786836 5.185705 5.111165 4.292704 0.000000 4.266612 4.494038 6.873321 7.621931 8.253255 4.499003 9.343714 8.088465 6.597852 7.343448 8.820505 9.064682 5.790773 7.681755 4.755006 8.246849 7.501585 8.776573 6.133105 8.378102 5.710725 8.084925 6.826569 3.384160 2.143937 3.879060 1.084342 3.394631 2.154615 6.422462 7.378998 8.406774 9.802185 9.069088 9.974158 8.767369 9.425145 6.294975 9.169139 5.564953 9.428838 8.944483 2.490617 4.961613 0.000000 4.493008 3.989426 6.385057 5.436247 5.016881 4.586316 8.335465 5.405868 4.307937 4.279325 5.863184 6.729177 3.649492 4.768245 3.675880 6.294455 5.826163 7.386525 4.922474 6.661711 4.949142 6.709490 5.910899 3.381647 3.871830 2.143184 3.394668 1.084355 2.153058 4.747675 3.809760 5.199625 6.618460 6.491807 7.335354 6.759520 7.369831 3.671030 6.848897 4.509424 7.488873 7.558685 4.955293 2.469369 4.294802 0.000000 4.209658 3.125637 7.481423 7.093643 7.230725 5.252050 9.562825 6.860035 5.528398 6.091356 7.260643 8.118883 4.445054 6.738346 3.704577 7.987473 7.462012 8.801047 6.276477 8.394722 6.120188 8.299773 7.232508 3.863053 3.400452 3.404283 2.154201 2.152657 1.082851 5.768493 5.821434 6.620646 8.202980 7.576686 8.931068 8.099614 8.514008 4.569377 8.742819 5.665043 9.343327 9.179478 4.307643 4.297629 2.485436 2.483107 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3582,-.9753,1.9037;4.5148,-1.7844,.0914;-4.7668,-2.3995,-.599;-.6593,2.3089,.1869;-.9744,2.3717,-2.045;-2.2754,-2.4913,.4112;-2.3848,3.2785,2.849;2.2781,2.9477,-.5112;2.0774,1.5216,-.0509;1.2353,2.0697,-1.2138;3.4889,3.3181,-1.3478;1.8464,4.0569,.4293;3.0598,.459,-.3121;-.2215,2.2649,-1.0992;3.2643,-.6113,.4537;-2.081,2.4518,.3809;-2.8205,1.1446,.142;-2.2318,2.9174,1.766;-2.1862,-.0633,.4216;-4.1198,1.1637,-.3631;-2.8338,-1.2644,.1529;-4.7891,-.0348,-.5969;-4.1353,-1.228,-.3455;-.9844,-2.7809,-.0222;-.3338,-3.8021,.6658;-.3849,-2.1487,-1.1104;.9363,-4.1983,.255;.8925,-2.5499,-1.5018;1.5552,-3.5745,-.8286;1.5276,1.4296,.8766;1.5099,1.7489,-2.211;3.7398,2.5636,-2.0951;3.2982,4.257,-1.8761;4.3607,3.4652,-.7024;1.5333,4.9386,-.1392;1.0279,3.7608,1.0839;2.695,4.3464,1.0568;3.6853,.5468,-1.1929;-2.4717,3.2289,-.2813;-1.1781,-.0841,.8153;-4.6074,2.1055,-.5862;-5.797,-.0552,-.9927;-.8289,-4.2727,1.5071;-.8988,-1.3608,-1.6461;1.4455,-4.9918,.7906;1.3659,-2.0559,-2.343;2.5472,-3.8782,-1.1391; 0.1704758 0.1309287 0.0873059 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.48D-07 NBFU= 760 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23516541379 -2150.23516541 1 2.143025714667e+03 -1.128789928328e+04 3.878264774887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.26D-14 1.00D-09 XBig12= 3.16D+02 5.39D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.26D-14 1.00D-09 XBig12= 6.12D+01 1.11D+00. 141 vectors produced by pass 2 Test12= 7.26D-14 1.00D-09 XBig12= 1.69D+00 7.37D-02. 141 vectors produced by pass 3 Test12= 7.26D-14 1.00D-09 XBig12= 8.30D-03 5.43D-03. 141 vectors produced by pass 4 Test12= 7.26D-14 1.00D-09 XBig12= 2.22D-05 2.34D-04. 133 vectors produced by pass 5 Test12= 7.26D-14 1.00D-09 XBig12= 4.24D-08 1.06D-05. 62 vectors produced by pass 6 Test12= 7.26D-14 1.00D-09 XBig12= 6.40D-11 5.63D-07. 3 vectors produced by pass 7 Test12= 7.26D-14 1.00D-09 XBig12= 9.34D-14 2.30D-08. 1 vectors produced by pass 8 Test12= 7.26D-14 1.00D-09 XBig12= 6.62D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 904 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.451 -46.914 423.403 -1.662 -27.019 337.879 466.998 -46.319 464.776 2.056 -38.565 411.926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT163515.400S Tue Oct 8 19:42:35 2024 -101.57217 -101.57104 -24.70457 -19.19461 -19.17963 -19.13333 -14.33725 -10.32652 -10.29550 -10.28897 -10.27377 -10.25797 -10.24577 -10.23636 -10.21206 -10.21104 -10.20366 -10.20306 -10.20209 -10.19620 -10.19522 -10.19457 -10.18018 -10.17933 -10.17905 -10.17689 -10.17204 -10.16427 -10.16141 -9.48679 -9.48559 -7.25159 -7.25046 -7.24143 -7.24120 -7.24018 -7.24001 -1.24273 -1.13594 -1.09714 -1.04721 -0.93752 -0.92399 -0.89837 -0.88958 -0.86297 -0.84319 -0.82150 -0.78285 -0.77523 -0.76103 -0.75583 -0.74306 -0.73256 -0.69633 -0.67501 -0.66016 -0.64132 -0.61889 -0.60655 -0.60401 -0.58582 -0.56726 -0.56487 -0.55434 -0.54526 -0.52627 -0.51274 -0.50880 -0.50072 -0.49422 -0.49168 -0.48863 -0.47575 -0.47257 -0.46481 -0.45652 -0.44806 -0.44180 -0.44023 -0.43369 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2.51493 2.52642 2.53223 2.54333 2.56248 2.57137 2.57754 2.58962 2.60562 2.61944 2.62725 2.63567 2.63804 2.65290 2.65505 2.66330 2.68342 2.69127 2.70030 2.70908 2.72374 2.72858 2.73000 2.73936 2.74947 2.75142 2.76113 2.76729 2.77090 2.77910 2.78375 2.79493 2.79721 2.80551 2.81119 2.82530 2.83049 2.83460 2.84116 2.84540 2.84758 2.85864 2.86334 2.86847 2.88934 2.89101 2.90190 2.90899 2.91901 2.93041 2.93758 2.94722 2.95251 2.96534 2.97613 2.98840 2.99838 3.00622 3.01336 3.03921 3.04782 3.06318 3.08356 3.09117 3.10199 3.10442 3.10764 3.11662 3.12137 3.14412 3.15359 3.16089 3.17665 3.18445 3.19803 3.20503 3.21206 3.22558 3.24001 3.26920 3.27275 3.31828 3.34453 3.36248 3.37287 3.38116 3.40279 3.41371 3.42277 3.45750 3.46075 3.52942 3.55547 3.56526 3.57711 3.59596 3.63897 3.64641 3.65964 3.69390 3.70525 3.72694 3.77934 3.78315 3.79176 3.81369 3.82998 3.84149 3.85412 3.89274 3.90157 3.96901 3.97123 3.98045 3.99811 4.01619 4.03887 4.07042 4.08260 4.10512 4.13333 4.16145 4.16815 4.18031 4.18786 4.23056 4.25842 4.31140 4.32328 4.53466 4.56354 4.62731 4.84382 4.85445 4.87175 5.11876 5.13717 5.15402 5.25111 5.42562 5.43586 5.65680 5.88494 5.89389 6.33955 6.46227 6.74809 9.79960 9.83373 23.53309 23.55378 23.62489 23.77186 23.79944 23.86731 23.88685 23.91674 23.95435 23.95717 23.96740 23.98379 23.99490 24.01364 24.03968 24.07858 24.08708 24.10101 24.17026 24.18566 24.19823 24.35520 25.95382 25.99555 26.09988 26.18023 26.60977 26.69551 35.87887 49.93083 49.98626 50.02481 66.80587 215.79803 215.83779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.068540 0.091742 -0.190735 0.153374 -0.238280 -0.040673 -0.310420 0.565539 0.272429 -0.158954 -0.497805 -0.515201 -1.886854 -0.506089 0.898925 0.598239 0.813380 -0.525842 0.450801 -0.673169 -0.604206 0.060199 -0.170812 -0.533902 -0.184413 0.137269 -0.257933 0.171231 -0.188188 0.195975 0.205687 0.152739 0.170057 0.173309 0.164474 0.159094 0.165352 0.196095 0.247259 0.200322 0.166763 0.179878 0.159778 0.180692 0.163790 0.158934 0.161610 -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 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.068540 0.091742 -0.190735 0.153374 -0.238280 -0.040673 -0.310420 0.565539 0.468404 0.046733 -0.001699 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1148 22.0914 26.8047 33.2307 41.8226 45.0367 56.9108 67.2138 77.1348 79.4952 81.7616 106.6731 132.7848 146.2700 152.8739 175.8817 193.1989 220.5281 227.0861 237.0057 243.4125 245.6228 266.2044 295.7350 313.9472 323.7532 339.8003 349.7843 366.7613 387.4657 401.8698 422.4261 436.2098 442.3055 467.1221 471.7013 492.0840 500.8079 506.9217 522.2932 570.1036 578.2560 595.8082 609.0576 629.7735 642.4668 656.7956 663.3877 702.8002 722.8485 737.3710 758.0340 767.4171 779.1495 810.2571 824.7844 834.9995 839.9547 845.1683 860.7739 891.7368 913.1207 916.6141 925.2315 953.6354 967.1369 974.8780 983.5154 988.3665 996.2648 1004.5662 1006.6690 1013.8134 1020.3532 1042.3470 1044.9485 1075.8186 1104.8817 1108.3602 1127.8684 1133.2046 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2150.2351654 5.759E-9 4.079E-6 0.3498776 0.3771926 -2149.8579728 -2149.8570286 -2149.9464988 8.2934475,1.7181831,-10.0116306,-0.7568661,1.2425578,9.7792758 C01 [X(C22H18Cl2F1N1O3)] -1.162971 1.497297 1.5130317 -0.29288 0.0813194 0.3824431 -0.0001318 -0.1754018 -0.163929 0.2837385 -0.3269736 -0.6485349 -0.7451804 -0.5256305 0.1305038 -0.4048278 -0.4018853 -0.0228621 0.2503626 0.0806314 -0.1771707 -0.4840217 0.4757433 -0.1284527 0.5696454 -1.5262207 0.2711926 -0.1631706 0.2850883 -0.225037 -1.4294983 0.279982 0.5464943 0.1389008 -0.5077376 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3116.4324179784 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0602724055 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930787 0.000000 7.684910 9.327457 0.000000 4.779013 6.598082 6.297479 0.000000 6.156376 7.208899 6.263907 2.254830 0.000000 5.098712 6.834348 2.689931 5.069954 5.601234 0.000000 6.440888 8.991161 7.057073 3.317283 5.173181 6.264650 0.000000 4.607453 5.268675 8.844795 3.086014 3.641833 7.153216 5.756991 0.000000 3.183443 4.109869 7.906818 2.857531 3.743271 5.938360 5.604197 1.511918 0.000000 4.500254 5.226176 7.508419 2.368210 2.380075 5.980694 5.574258 1.533608 1.536813 0.000000 5.503052 5.399888 10.070131 4.536630 4.615550 8.370814 7.219059 1.517582 2.627053 2.579776 0.000000 5.268647 6.430765 9.299215 3.064683 4.113210 7.737447 4.935938 1.516948 2.590619 2.649886 2.530158 0.000000 2.731168 2.704199 8.337192 4.183596 4.789168 6.139411 6.898223 2.616168 1.470549 2.595452 3.070965 3.868639 0.000000 5.115824 6.344033 6.531948 1.359231 1.213568 5.396445 4.614661 2.657040 2.633648 1.474266 3.865000 3.134217 3.827246 0.000000 1.748178 1.752432 8.294803 4.898272 5.753949 5.850196 7.265019 3.817099 2.492552 3.753030 4.328440 4.878805 1.331826 4.778574 0.000000 5.811283 7.844316 5.631079 1.442013 2.667532 4.947066 2.620481 4.476992 4.282956 3.699575 5.895996 4.242948 5.556919 2.383979 6.161182 0.000000 5.866600 7.898572 4.110683 2.455312 3.113913 3.686389 3.474337 5.447347 4.916142 4.375322 6.837563 5.508485 5.937526 3.090383 6.340743 1.520790 0.000000 6.020032 8.392092 6.347335 2.310153 4.049943 5.575990 1.151798 5.052321 4.880414 4.649576 6.525561 4.440356 6.193806 3.560381 6.661919 1.468983 2.475210 0.000000 4.866270 6.926328 3.627514 2.830879 3.671662 2.429706 4.135122 5.464996 4.573100 4.350946 6.838944 5.765170 5.322755 3.404890 5.478078 2.517634 1.392639 3.270159 0.000000 7.188810 9.135282 3.629118 3.686376 3.765790 4.166577 4.219025 6.643628 6.215346 5.497411 7.968924 6.677840 7.214294 4.117193 7.638238 2.523820 1.394174 3.342617 2.420742 0.000000 5.486932 7.367214 2.364371 4.183071 4.637763 1.372570 5.301679 6.656913 5.650060 5.435236 7.951605 7.091961 6.158031 4.565952 6.140368 3.798522 2.409015 4.522318 1.390745 2.795611 0.000000 7.630315 9.491887 2.364831 4.812730 4.737015 3.656395 5.350911 7.671199 7.061752 6.411101 8.962731 7.862787 7.869550 5.138436 8.142033 3.804336 2.410840 4.564868 2.795168 1.392431 2.428388 0.000000 6.876715 8.678947 1.354824 4.987548 5.082960 2.372322 5.794577 7.654761 6.800319 6.361744 8.933071 8.019345 7.390319 5.299625 7.468146 4.276524 2.755968 5.026486 2.396643 2.391741 1.394148 1.383555 0.000000 4.259397 5.589828 3.845088 5.104466 5.535401 1.392297 6.849924 6.610596 5.280805 5.465835 7.678861 7.414303 5.190050 5.215578 4.794250 5.361588 4.336810 6.101183 3.004475 5.050446 2.398151 4.727285 3.527704 0.000000 4.095164 5.282914 4.818553 6.138396 6.773049 2.356480 7.688203 7.332639 5.888094 6.361864 8.328529 8.159194 5.534442 6.319550 4.813783 6.499677 5.561307 7.068588 4.179722 6.328655 3.599100 5.969658 4.701149 1.392647 0.000000 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4.457533 7.513863 2.455823 3.960139 5.482070 4.755572 2.189506 1.082132 2.205645 3.515792 2.684042 2.168561 2.767779 2.713004 3.783162 4.418881 4.139754 4.028383 5.787953 5.177156 6.649466 6.373724 4.984590 5.556988 4.517673 5.692885 4.679376 5.286767 0.000000 5.007142 5.178253 7.694394 3.281531 2.566572 6.259669 6.565914 2.217294 2.244849 1.082886 2.669089 3.522899 2.769784 2.121338 3.968442 4.484021 4.965269 5.584079 4.886233 5.954030 5.790993 6.742663 6.649037 5.615240 6.518305 4.471263 6.463599 4.400415 5.500159 3.104038 0.000000 5.515659 4.928108 9.961501 4.962223 4.718387 8.247171 7.903481 2.189198 2.833314 2.700560 1.091156 3.491012 2.840855 4.095457 4.098997 6.326485 7.074975 7.119893 6.953497 8.168996 7.932151 9.040864 8.913679 7.428175 8.046001 6.339365 7.687934 5.882750 6.637217 3.874308 2.376887 0.000000 6.522812 6.469127 10.534840 4.869496 4.673126 9.046331 7.455155 2.148827 3.507646 3.078678 1.094107 2.731724 4.114284 4.118252 5.397119 6.106388 7.155258 6.755720 7.349981 8.178261 8.497273 9.244403 9.363963 8.444463 9.197894 7.428556 9.033871 7.229199 8.091227 4.325041 3.098511 1.763708 0.000000 5.524491 5.311548 10.849761 5.227656 5.609158 8.986617 7.625563 2.154493 3.068513 3.460877 1.094670 2.820059 3.298788 4.753456 4.376828 6.610339 7.593991 7.060795 7.521719 8.793869 8.652320 9.796959 9.712694 8.249072 8.759269 7.362286 8.448214 6.989273 7.579271 3.829312 3.653658 1.771504 1.770182 0.000000 6.310957 7.358066 9.682431 3.439298 4.063201 8.367355 5.199622 2.157951 3.461130 3.078002 2.812726 1.094817 4.735681 3.339068 5.843727 4.417849 5.781761 4.678755 6.258404 6.801276 7.591673 8.057036 8.378638 8.120521 8.974066 7.406181 9.164807 7.638389 8.541030 3.653035 3.803569 3.786147 2.568307 3.237689 0.000000 4.987205 6.625093 8.623191 2.399822 3.965931 7.103041 3.872300 2.183670 2.720823 2.860438 3.487910 1.089060 4.120525 2.926508 4.951108 3.445697 4.747820 3.435464 5.039102 5.944557 6.405593 7.146221 7.320477 6.932980 7.695859 6.460027 8.002594 6.821196 7.598836 2.393090 3.890507 4.346629 3.763184 3.792859 1.771595 0.000000 5.399199 6.467648 10.194442 4.019844 5.194705 8.477989 5.491484 2.142170 3.096435 3.531255 2.733095 1.094426 4.137470 4.181716 5.026607 5.182291 6.442742 5.178642 6.608691 7.654227 7.928770 8.828385 8.927081 8.093239 8.702002 7.507862 8.760551 7.573285 8.221633 3.146907 4.339341 3.768864 2.995571 2.577965 1.769346 1.767142 0.000000 3.696853 2.787834 8.970544 4.887104 5.076337 6.879923 7.787464 2.865167 2.199928 2.884833 2.782506 4.281745 1.083842 4.268929 2.056567 6.273431 6.668176 7.027563 6.119896 7.873285 6.898593 8.515176 8.064100 5.852344 6.206506 4.882491 5.671755 4.181500 4.653546 3.117310 2.685863 2.210028 3.792364 3.035456 5.002915 4.751283 4.525332 0.000000 6.765973 8.607163 6.086696 2.085806 2.467256 5.765384 3.131814 4.763663 4.864362 3.994397 6.055948 4.453761 6.186363 2.581040 6.941856 1.093193 2.155318 2.084666 3.378509 2.643544 4.528752 4.015195 4.757703 6.196597 7.409705 5.827600 8.189360 6.797265 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3582,-.9753,1.9037;4.5148,-1.7844,.0914;-4.7668,-2.3995,-.599;-.6593,2.3089,.1869;-.9744,2.3717,-2.045;-2.2754,-2.4913,.4112;-2.3848,3.2785,2.849;2.2781,2.9477,-.5112;2.0774,1.5216,-.0509;1.2353,2.0697,-1.2138;3.4889,3.3181,-1.3478;1.8464,4.0569,.4293;3.0598,.459,-.3121;-.2215,2.2649,-1.0992;3.2643,-.6113,.4537;-2.081,2.4518,.3809;-2.8205,1.1446,.142;-2.2318,2.9174,1.766;-2.1862,-.0633,.4216;-4.1198,1.1637,-.3631;-2.8338,-1.2644,.1529;-4.7891,-.0348,-.5969;-4.1353,-1.228,-.3455;-.9844,-2.7809,-.0222;-.3338,-3.8021,.6658;-.3849,-2.1487,-1.1104;.9363,-4.1983,.255;.8925,-2.5499,-1.5018;1.5552,-3.5745,-.8286;1.5276,1.4296,.8766;1.5099,1.7489,-2.211;3.7398,2.5636,-2.0951;3.2982,4.257,-1.8761;4.3607,3.4652,-.7024;1.5333,4.9386,-.1392;1.0279,3.7608,1.0839;2.695,4.3464,1.0568;3.6853,.5468,-1.1929;-2.4717,3.2289,-.2813;-1.1781,-.0841,.8153;-4.6074,2.1055,-.5862;-5.797,-.0552,-.9927;-.8289,-4.2727,1.5071;-.8988,-1.3608,-1.6461;1.4455,-4.9918,.7906;1.3659,-2.0559,-2.343;2.5472,-3.8782,-1.1391; 0.1704758 0.1309287 0.0873059 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.48D-07 NBFU= 760 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23516541334 -2150.23516541 1 2.143025714482e+03 -1.128789928248e+04 3.878264774275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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. PT1380.700S Tue Oct 8 19:46:31 2024 -101.57217 -101.57104 -24.70457 -19.19461 -19.17963 -19.13333 -14.33725 -10.32652 -10.29550 -10.28897 -10.27377 -10.25797 -10.24577 -10.23636 -10.21206 -10.21104 -10.20366 -10.20306 -10.20209 -10.19620 -10.19522 -10.19457 -10.18018 -10.17933 -10.17905 -10.17689 -10.17204 -10.16427 -10.16141 -9.48679 -9.48559 -7.25159 -7.25046 -7.24143 -7.24120 -7.24018 -7.24001 -1.24273 -1.13594 -1.09714 -1.04721 -0.93752 -0.92399 -0.89837 -0.88958 -0.86297 -0.84319 -0.82150 -0.78285 -0.77523 -0.76103 -0.75583 -0.74306 -0.73256 -0.69633 -0.67501 -0.66016 -0.64132 -0.61889 -0.60655 -0.60401 -0.58582 -0.56726 -0.56487 -0.55434 -0.54526 -0.52627 -0.51274 -0.50880 -0.50072 -0.49422 -0.49168 -0.48863 -0.47575 -0.47257 -0.46481 -0.45652 -0.44806 -0.44180 -0.44023 -0.43369 -0.43085 -0.42517 -0.41973 -0.41192 -0.41094 -0.40503 -0.40292 -0.39699 -0.38987 -0.38757 -0.38246 -0.37773 -0.37590 -0.36934 -0.36696 -0.36224 -0.35306 -0.35075 -0.34614 -0.34316 -0.33785 -0.33530 -0.33365 -0.32199 -0.31085 -0.29193 -0.27647 -0.26499 -0.26336 -0.24607 -0.23513 -0.04382 -0.03723 -0.03380 -0.02141 -0.01656 -0.01263 -0.00560 -0.00351 0.00232 0.00842 0.01174 0.01516 0.01645 0.01951 0.02494 0.02882 0.03132 0.03482 0.03981 0.04097 0.04760 0.04954 0.05375 0.05559 0.06001 0.06193 0.06626 0.06765 0.07114 0.07752 0.07803 0.08491 0.08710 0.08920 0.09197 0.09336 0.09460 0.09766 0.10005 0.10314 0.10583 0.11074 0.11355 0.11598 0.11733 0.11932 0.12360 0.12555 0.12612 0.13002 0.13286 0.13577 0.13826 0.14068 0.14283 0.14479 0.14722 0.15069 0.15253 0.15406 0.15535 0.15866 0.16082 0.16596 0.16727 0.16916 0.17223 0.17390 0.17774 0.17888 0.18211 0.18654 0.18823 0.18953 0.19092 0.19571 0.19725 0.19940 0.20171 0.20437 0.20671 0.20870 0.20938 0.21238 0.21432 0.21561 0.21881 0.21928 0.22328 0.22501 0.22752 0.22816 0.23067 0.23266 0.23570 0.23820 0.23998 0.24149 0.24366 0.24598 0.24803 0.24855 0.25096 0.25206 0.25517 0.25895 0.26176 0.26280 0.26504 0.26632 0.26763 0.27070 0.27326 0.27439 0.27658 0.27938 0.28225 0.28656 0.28719 0.28891 0.29184 0.29634 0.29766 0.29948 0.30611 0.30991 0.31219 0.31384 0.31710 0.31942 0.32658 0.32763 0.33077 0.33191 0.33446 0.33713 0.34083 0.34383 0.34983 0.35141 0.35392 0.35871 0.35988 0.36166 0.36572 0.36868 0.37164 0.37357 0.37568 0.38224 0.38692 0.38832 0.39311 0.39906 0.40745 0.40821 0.41260 0.41672 0.42218 0.43248 0.43290 0.44087 0.44495 0.45232 0.46239 0.46544 0.47400 0.47588 0.48122 0.48598 0.49281 0.49636 0.50171 0.51351 0.51611 0.51866 0.52162 0.53166 0.53523 0.53658 0.54539 0.54924 0.55665 0.55832 0.56946 0.57327 0.57800 0.58268 0.58601 0.59166 0.59498 0.59855 0.60110 0.60333 0.60907 0.61662 0.61811 0.62343 0.63296 0.63555 0.64173 0.64593 0.65019 0.65337 0.65650 0.65989 0.66504 0.66855 0.67460 0.67706 0.68101 0.68198 0.68350 0.68853 0.69502 0.69868 0.70255 0.70541 0.70773 0.71161 0.71341 0.71949 0.72021 0.72497 0.72626 0.73267 0.73475 0.74090 0.74749 0.75076 0.75885 0.76430 0.76664 0.76896 0.77114 0.77641 0.77875 0.78231 0.78895 0.79568 0.79928 0.80483 0.81058 0.81873 0.82106 0.82557 0.83119 0.83242 0.83684 0.83973 0.84713 0.85052 0.85826 0.86021 0.86397 0.87294 0.88174 0.88673 0.89020 0.89459 0.90099 0.90928 0.91334 0.91861 0.92894 0.93063 0.93723 0.94352 0.94674 0.94908 0.95517 0.96308 0.96818 0.96962 0.97636 0.98359 0.98957 0.99338 1.00118 1.00992 1.01060 1.01930 1.02591 1.02904 1.03083 1.03694 1.04159 1.05124 1.05384 1.06211 1.07375 1.07784 1.07982 1.08579 1.09354 1.09675 1.10815 1.11615 1.11880 1.12807 1.13762 1.14452 1.14985 1.15702 1.16349 1.17464 1.19526 1.19754 1.20405 1.21424 1.23051 1.24109 1.24460 1.25758 1.26412 1.27122 1.28225 1.30523 1.31034 1.32196 1.32471 1.33818 1.34141 1.36147 1.36233 1.37159 1.38530 1.39321 1.39508 1.40531 1.42605 1.43731 1.44700 1.45286 1.45838 1.46576 1.47092 1.47845 1.48606 1.48988 1.50587 1.50906 1.51425 1.51571 1.51903 1.52507 1.53425 1.53989 1.54999 1.55483 1.56705 1.57218 1.57511 1.57689 1.58244 1.58917 1.59606 1.60297 1.60784 1.61459 1.62127 1.62813 1.63407 1.63884 1.64782 1.65371 1.66870 1.67290 1.67476 1.68561 1.69302 1.70169 1.70462 1.70994 1.71793 1.72207 1.72562 1.73360 1.73999 1.74518 1.75766 1.76375 1.77364 1.77519 1.78684 1.79595 1.80424 1.81569 1.81741 1.82895 1.83237 1.84103 1.84648 1.84817 1.85626 1.86937 1.88167 1.89496 1.90718 1.91326 1.91514 1.92970 1.93295 1.93957 1.94069 1.94842 1.95799 1.95963 1.97231 1.98150 1.98599 1.99162 1.99704 2.00228 2.01244 2.02114 2.02717 2.03353 2.04278 2.04962 2.05247 2.06345 2.07283 2.07882 2.08483 2.09442 2.09986 2.10410 2.10946 2.11357 2.13546 2.14015 2.15514 2.16854 2.18468 2.19896 2.20410 2.22203 2.22932 2.23319 2.23649 2.25285 2.27463 2.28010 2.30820 2.31620 2.32585 2.33532 2.33580 2.34369 2.34985 2.36197 2.38050 2.39696 2.40667 2.41535 2.43157 2.45016 2.45070 2.45643 2.47747 2.48575 2.48994 2.50402 2.51493 2.52642 2.53223 2.54333 2.56248 2.57137 2.57754 2.58962 2.60562 2.61944 2.62725 2.63567 2.63804 2.65290 2.65505 2.66330 2.68342 2.69127 2.70030 2.70908 2.72374 2.72858 2.73000 2.73936 2.74947 2.75142 2.76113 2.76729 2.77090 2.77910 2.78375 2.79493 2.79721 2.80551 2.81119 2.82530 2.83049 2.83460 2.84116 2.84540 2.84758 2.85864 2.86334 2.86847 2.88934 2.89101 2.90190 2.90899 2.91901 2.93041 2.93758 2.94722 2.95251 2.96534 2.97613 2.98840 2.99838 3.00622 3.01336 3.03921 3.04782 3.06318 3.08356 3.09117 3.10199 3.10442 3.10764 3.11662 3.12137 3.14412 3.15359 3.16089 3.17665 3.18445 3.19803 3.20503 3.21206 3.22558 3.24001 3.26920 3.27275 3.31828 3.34453 3.36248 3.37287 3.38116 3.40279 3.41371 3.42277 3.45750 3.46075 3.52942 3.55547 3.56526 3.57711 3.59596 3.63897 3.64641 3.65964 3.69390 3.70525 3.72694 3.77934 3.78315 3.79176 3.81369 3.82998 3.84149 3.85412 3.89274 3.90157 3.96901 3.97123 3.98045 3.99811 4.01619 4.03887 4.07042 4.08260 4.10512 4.13333 4.16145 4.16815 4.18031 4.18786 4.23056 4.25842 4.31140 4.32328 4.53466 4.56354 4.62731 4.84382 4.85445 4.87175 5.11876 5.13717 5.15402 5.25111 5.42562 5.43586 5.65680 5.88494 5.89389 6.33955 6.46227 6.74809 9.79960 9.83373 23.53309 23.55378 23.62489 23.77186 23.79944 23.86731 23.88685 23.91674 23.95435 23.95717 23.96740 23.98379 23.99490 24.01364 24.03968 24.07858 24.08708 24.10101 24.17026 24.18566 24.19823 24.35520 25.95382 25.99555 26.09988 26.18023 26.60977 26.69551 35.87887 49.93083 49.98626 50.02481 66.80587 215.79803 215.83779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.068540 0.091742 -0.190735 0.153374 -0.238280 -0.040673 -0.310421 0.565539 0.272429 -0.158954 -0.497805 -0.515201 -1.886854 -0.506089 0.898925 0.598239 0.813380 -0.525841 0.450801 -0.673168 -0.604206 0.060199 -0.170812 -0.533903 -0.184413 0.137269 -0.257933 0.171231 -0.188187 0.195975 0.205687 0.152739 0.170057 0.173309 0.164474 0.159094 0.165352 0.196095 0.247259 0.200322 0.166763 0.179878 0.159778 0.180692 0.163790 0.158934 0.161610 -0.00000 3.5424 3.2564 -3.8547 6.1653 -176.1213 -185.4706 -200.5479 -0.2855 -0.1926 -13.4306 11.2586 1.9093 -13.1679 -0.2855 -0.1926 -13.4306 -46.1703 0.8263 -38.0320 77.4314 74.3601 -68.1801 51.6816 -69.6822 -18.4970 31.7752 -8034.7584 -6493.2915 -1703.5744 -146.9293 120.4502 -1.4386 -327.6786 107.8340 -169.0529 -2505.2903 -1728.6222 -1556.6509 -117.1144 84.8623 179.7988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cyfluthrin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2351654 RMSD=7.288e-09 Dipole=-1.1629723,1.4972966,1.5130332 Quadrupole=8.2934524,1.7181817,-10.0116341,-0.7568553,1.242562,9.7792802 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.6166570009 -0.5421998349 -1.7603681389 0 -4.8550356604 -0.9881003383 0.0782035701 0 4.2244229459 -3.0318144595 0.7011933305 0 0.8909729944 2.2498712549 -0.105122883 0 1.2336572998 2.2851055328 2.1232367205 0 1.7394100971 -2.7452445119 -0.2879067568 0 2.7203609621 2.9128624671 -2.7917844392 0 -1.9045493409 3.3445193199 0.6092192811 0 -1.9323111729 1.9000523549 0.1635294453 0 -1.0040729425 2.322107036 1.3133281987 0 -3.0349893401 3.9069179634 1.4511630739 0 -1.3148645933 4.3636209772 -0.347251103 0 -3.0653535449 1.0057676732 0.444568348 0 0.4641688094 2.2872960923 1.1848173846 0 -3.4410659051 -0.0273252286 -0.3073094118 0 2.3156978613 2.1680809177 -0.3121734818 0 2.845385767 0.7642173721 -0.0643846761 0 2.5236128056 2.5907195707 -1.7035964103 0 2.028443654 -0.3330781923 -0.3251361716 0 4.1367090261 0.5860977317 0.4300627237 0 2.4841562349 -1.6175049057 -0.0481055353 0 4.6138586259 -0.6994519685 0.6720429076 0 3.7802541036 -1.7789136073 0.439467166 0 0.4232995598 -2.8262553269 0.1590628675 0 -0.3846937514 -3.740703073 -0.5120546481 0 -0.0600999783 -2.0976751797 1.2447528684 0 -1.696864009 -3.93044829 -0.0865947544 0 -1.3804539493 -2.29154196 1.6509362665 0 -2.2008296009 -3.2073315564 0.9947331568 0 -1.4124965386 1.714441958 -0.767249881 0 -1.3155365662 2.0578078333 2.3162137196 0 -3.392781694 3.2080860186 2.2089497153 0 -2.695555069 4.8099924427 1.9672163655 0 -3.8795661612 4.1814086611 0.8111258896 0 -0.8630796345 5.1915766434 0.2086294025 0 -0.5587399759 3.9373790556 -1.0050080519 0 -2.1142107105 4.7753282059 -0.9711989599 0 -3.6610462676 1.1984977837 1.3292827358 0 2.8288014008 2.8815772614 0.337994967 0 1.0256221148 -0.2008621698 -0.7105178762 0 4.7668265086 1.4428131243 0.6385094594 0 5.6102022057 -0.8723506323 1.0599540873 0 0.0231517785 -4.2909025812 -1.351928789 0 0.5751794265 -1.3939499519 1.7674038235 0 -2.328284064 -4.6404263147 -0.6091252694 0 -1.7631826889 -1.721555973 2.4902580374 0 -3.2248552992 -3.3499947198 1.3165790195 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6167,-.5422,-1.7604;-4.855,-.9881,.0782;4.2244,-3.0318,.7012;.891,2.2499,-.1051;1.2337,2.2851,2.1232;1.7394,-2.7452,-.2879;2.7204,2.9129,-2.7918;-1.9045,3.3445,.6092;-1.9323,1.9001,.1635;-1.0041,2.3221,1.3133;-3.035,3.9069,1.4512;-1.3149,4.3636,-.3473;-3.0654,1.0058,.4446;.4642,2.2873,1.1848;-3.4411,-.0273,-.3073;2.3157,2.1681,-.3122;2.8454,.7642,-.0644;2.5236,2.5907,-1.7036;2.0284,-.3331,-.3251;4.1367,.5861,.4301;2.4842,-1.6175,-.0481;4.6139,-.6995,.672;3.7803,-1.7789,.4395;.4233,-2.8263,.1591;-.3847,-3.7407,-.5121;-.0601,-2.0977,1.2448;-1.6969,-3.9304,-.0866;-1.3805,-2.2915,1.6509;-2.2008,-3.2073,.9947;-1.4125,1.7144,-.7672;-1.3155,2.0578,2.3162;-3.3928,3.2081,2.209;-2.6956,4.81,1.9672;-3.8796,4.1814,.8111;-.8631,5.1916,.2086;-.5587,3.9374,-1.005;-2.1142,4.7753,-.9712;-3.661,1.1985,1.3293;2.8288,2.8816,.338;1.0256,-.2009,-.7105;4.7668,1.4428,.6385;5.6102,-.8724,1.06;.0232,-4.2909,-1.3519;.5752,-1.394,1.7674;-2.3283,-4.6404,-.6091;-1.7632,-1.7216,2.4903;-3.2249,-3.35,1.3166; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyfluthrin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3116.4324179784 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0602724055 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930787 0.000000 7.684910 9.327457 0.000000 4.779013 6.598082 6.297479 0.000000 6.156376 7.208899 6.263907 2.254830 0.000000 5.098712 6.834348 2.689931 5.069954 5.601234 0.000000 6.440888 8.991161 7.057073 3.317283 5.173181 6.264650 0.000000 4.607453 5.268675 8.844795 3.086014 3.641833 7.153216 5.756991 0.000000 3.183443 4.109869 7.906818 2.857531 3.743271 5.938360 5.604197 1.511918 0.000000 4.500254 5.226176 7.508419 2.368210 2.380075 5.980694 5.574258 1.533608 1.536813 0.000000 5.503052 5.399888 10.070131 4.536630 4.615550 8.370814 7.219059 1.517582 2.627053 2.579776 0.000000 5.268647 6.430765 9.299215 3.064683 4.113210 7.737447 4.935938 1.516948 2.590619 2.649886 2.530158 0.000000 2.731168 2.704199 8.337192 4.183596 4.789168 6.139411 6.898223 2.616168 1.470549 2.595452 3.070965 3.868639 0.000000 5.115824 6.344033 6.531948 1.359231 1.213568 5.396445 4.614661 2.657040 2.633648 1.474266 3.865000 3.134217 3.827246 0.000000 1.748178 1.752432 8.294803 4.898272 5.753949 5.850196 7.265019 3.817099 2.492552 3.753030 4.328440 4.878805 1.331826 4.778574 0.000000 5.811283 7.844316 5.631079 1.442013 2.667532 4.947066 2.620481 4.476992 4.282956 3.699575 5.895996 4.242948 5.556919 2.383979 6.161182 0.000000 5.866600 7.898572 4.110683 2.455312 3.113913 3.686389 3.474337 5.447347 4.916142 4.375322 6.837563 5.508485 5.937526 3.090383 6.340743 1.520790 0.000000 6.020032 8.392092 6.347335 2.310153 4.049943 5.575990 1.151798 5.052321 4.880414 4.649576 6.525561 4.440356 6.193806 3.560381 6.661919 1.468983 2.475210 0.000000 4.866270 6.926328 3.627514 2.830879 3.671662 2.429706 4.135122 5.464996 4.573100 4.350946 6.838944 5.765170 5.322755 3.404890 5.478078 2.517634 1.392639 3.270159 0.000000 7.188810 9.135282 3.629118 3.686376 3.765790 4.166577 4.219025 6.643628 6.215346 5.497411 7.968924 6.677840 7.214294 4.117193 7.638238 2.523820 1.394174 3.342617 2.420742 0.000000 5.486932 7.367214 2.364371 4.183071 4.637763 1.372570 5.301679 6.656913 5.650060 5.435236 7.951605 7.091961 6.158031 4.565952 6.140368 3.798522 2.409015 4.522318 1.390745 2.795611 0.000000 7.630315 9.491887 2.364831 4.812730 4.737015 3.656395 5.350911 7.671199 7.061752 6.411101 8.962731 7.862787 7.869550 5.138436 8.142033 3.804336 2.410840 4.564868 2.795168 1.392431 2.428388 0.000000 6.876715 8.678947 1.354824 4.987548 5.082960 2.372322 5.794577 7.654761 6.800319 6.361744 8.933071 8.019345 7.390319 5.299625 7.468146 4.276524 2.755968 5.026486 2.396643 2.391741 1.394148 1.383555 0.000000 4.259397 5.589828 3.845088 5.104466 5.535401 1.392297 6.849924 6.610596 5.280805 5.465835 7.678861 7.414303 5.190050 5.215578 4.794250 5.361588 4.336810 6.101183 3.004475 5.050446 2.398151 4.727285 3.527704 0.000000 4.095164 5.282914 4.818553 6.138396 6.773049 2.356480 7.688203 7.332639 5.888094 6.361864 8.328529 8.159194 5.534442 6.319550 4.813783 6.499677 5.561307 7.068588 4.179722 6.328655 3.599100 5.969658 4.701149 1.392647 0.000000 4.241019 5.058004 4.418734 4.650577 4.653419 2.450842 7.009286 5.781295 4.544892 4.519985 6.704305 6.771799 4.393541 4.416608 4.257485 5.124950 4.283237 6.111414 3.152835 5.047728 2.894009 4.912119 3.936802 1.393997 2.427195 0.000000 3.889443 4.319562 6.040678 6.700268 7.218339 3.640496 8.582589 7.311118 5.840611 6.444703 8.098123 8.306952 5.149867 6.704245 4.280809 7.303670 6.532412 7.934277 5.184196 7.395722 4.778297 7.130224 5.908017 2.403057 1.392412 2.794734 0.000000 4.028076 4.030529 5.732771 5.372854 5.291724 3.701150 7.977486 5.755435 4.481784 4.641271 6.418590 6.948975 3.894414 4.958393 3.634216 6.115846 5.489783 7.094442 4.400117 6.341169 4.275077 6.278914 5.325726 2.401069 2.787496 1.394957 2.409387 0.000000 3.855700 3.579081 6.434349 6.367887 6.575415 4.169434 8.718521 6.569867 5.181541 5.666429 7.177513 7.739844 4.335930 6.109769 3.653210 7.141574 6.508396 7.951021 5.281112 7.407655 5.056101 7.268670 6.174306 2.780219 2.419348 2.424164 1.395045 1.393660 0.000000 2.743851 4.457533 7.513863 2.455823 3.960139 5.482070 4.755572 2.189506 1.082132 2.205645 3.515792 2.684042 2.168561 2.767779 2.713004 3.783162 4.418881 4.139754 4.028383 5.787953 5.177156 6.649466 6.373724 4.984590 5.556988 4.517673 5.692885 4.679376 5.286767 0.000000 5.007142 5.178253 7.694394 3.281531 2.566572 6.259669 6.565914 2.217294 2.244849 1.082886 2.669089 3.522899 2.769784 2.121338 3.968442 4.484021 4.965269 5.584079 4.886233 5.954030 5.790993 6.742663 6.649037 5.615240 6.518305 4.471263 6.463599 4.400415 5.500159 3.104038 0.000000 5.515659 4.928108 9.961501 4.962223 4.718387 8.247171 7.903481 2.189198 2.833314 2.700560 1.091156 3.491012 2.840855 4.095457 4.098997 6.326485 7.074975 7.119893 6.953497 8.168996 7.932151 9.040864 8.913679 7.428175 8.046001 6.339365 7.687934 5.882750 6.637217 3.874308 2.376887 0.000000 6.522812 6.469127 10.534840 4.869496 4.673126 9.046331 7.455155 2.148827 3.507646 3.078678 1.094107 2.731724 4.114284 4.118252 5.397119 6.106388 7.155258 6.755720 7.349981 8.178261 8.497273 9.244403 9.363963 8.444463 9.197894 7.428556 9.033871 7.229199 8.091227 4.325041 3.098511 1.763708 0.000000 5.524491 5.311548 10.849761 5.227656 5.609158 8.986617 7.625563 2.154493 3.068513 3.460877 1.094670 2.820059 3.298788 4.753456 4.376828 6.610339 7.593991 7.060795 7.521719 8.793869 8.652320 9.796959 9.712694 8.249072 8.759269 7.362286 8.448214 6.989273 7.579271 3.829312 3.653658 1.771504 1.770182 0.000000 6.310957 7.358066 9.682431 3.439298 4.063201 8.367355 5.199622 2.157951 3.461130 3.078002 2.812726 1.094817 4.735681 3.339068 5.843727 4.417849 5.781761 4.678755 6.258404 6.801276 7.591673 8.057036 8.378638 8.120521 8.974066 7.406181 9.164807 7.638389 8.541030 3.653035 3.803569 3.786147 2.568307 3.237689 0.000000 4.987205 6.625093 8.623191 2.399822 3.965931 7.103041 3.872300 2.183670 2.720823 2.860438 3.487910 1.089060 4.120525 2.926508 4.951108 3.445697 4.747820 3.435464 5.039102 5.944557 6.405593 7.146221 7.320477 6.932980 7.695859 6.460027 8.002594 6.821196 7.598836 2.393090 3.890507 4.346629 3.763184 3.792859 1.771595 0.000000 5.399199 6.467648 10.194442 4.019844 5.194705 8.477989 5.491484 2.142170 3.096435 3.531255 2.733095 1.094426 4.137470 4.181716 5.026607 5.182291 6.442742 5.178642 6.608691 7.654227 7.928770 8.828385 8.927081 8.093239 8.702002 7.507862 8.760551 7.573285 8.221633 3.146907 4.339341 3.768864 2.995571 2.577965 1.769346 1.767142 0.000000 3.696853 2.787834 8.970544 4.887104 5.076337 6.879923 7.787464 2.865167 2.199928 2.884833 2.782506 4.281745 1.083842 4.268929 2.056567 6.273431 6.668176 7.027563 6.119896 7.873285 6.898593 8.515176 8.064100 5.852344 6.206506 4.882491 5.671755 4.181500 4.653546 3.117310 2.685863 2.210028 3.792364 3.035456 5.002915 4.751283 4.525332 0.000000 6.765973 8.607163 6.086696 2.085806 2.467256 5.765384 3.131814 4.763663 4.864362 3.994397 6.055948 4.453761 6.186363 2.581040 6.941856 1.093193 2.155318 2.084666 3.378509 2.643544 4.528752 4.015195 4.757703 6.196597 7.409705 5.827600 8.189360 6.797265 7.924854 4.535678 4.665563 6.505012 6.073851 6.849497 4.356928 3.793918 5.452857 6.777428 0.000000 3.805903 5.985312 4.498838 2.527989 3.775378 2.676187 4.110850 4.785117 3.731912 3.818506 6.167276 5.142407 4.418853 3.177807 4.488206 2.726695 2.158797 3.320107 1.082428 3.405744 2.138455 3.877565 3.376494 2.830486 3.815606 2.932537 4.659509 3.966940 4.728290 3.100973 4.443390 6.298136 6.791619 6.751338 5.787091 4.440942 5.889735 5.299420 3.721863 0.000000 8.013159 9.939996 4.507818 4.028222 3.923921 5.250078 4.256287 6.937190 6.731502 5.876378 8.221955 6.818344 7.846762 4.418650 8.391983 2.727241 2.155571 3.440226 3.403108 1.083725 3.879120 2.147981 3.375273 6.109095 7.398027 6.016794 8.436647 7.263572 8.384448 6.343026 6.339405 8.494803 8.294004 9.071373 6.777453 6.106199 7.813161 8.459663 2.432343 4.303272 0.000000 8.703128 10.511824 2.590826 5.777266 5.500386 4.506383 6.124942 8.628826 8.085747 7.349653 9.886040 8.795009 8.897825 6.039919 9.192874 4.688360 3.403925 5.399732 3.877923 2.166799 3.399296 1.083083 2.134378 5.615453 6.829161 5.804128 8.003734 7.157698 8.152828 7.703796 7.624295 9.951074 10.104343 10.754446 8.910631 8.090329 9.782045 9.503526 4.727514 4.960226 2.499776 0.000000 4.603063 6.062219 4.842653 6.714861 7.535647 2.542979 7.825749 8.115528 6.666961 7.203519 9.187699 8.814785 6.389130 7.064154 5.591970 6.932195 5.931021 7.330259 4.554105 6.624347 3.860512 6.170054 4.861585 2.142056 1.083719 3.399990 2.165514 3.871014 3.409845 6.202185 7.453421 8.976819 10.061530 9.575493 9.650811 8.256123 9.322543 7.134124 7.884921 4.259670 7.703232 6.979886 0.000000 4.833060 5.701346 4.139611 4.108955 3.754419 2.721347 6.628472 5.472069 4.439637 4.063164 6.421256 6.418228 4.556536 3.728713 4.722534 4.476842 3.628632 5.632213 2.759737 4.288772 2.643907 4.241824 3.490575 2.159011 3.409478 1.082577 3.877282 2.154933 3.404644 4.476318 3.973743 6.092488 7.016162 7.200267 6.918636 6.115154 7.265862 4.985814 5.040055 2.786836 5.185705 5.111165 4.292704 0.000000 4.266612 4.494038 6.873321 7.621931 8.253255 4.499003 9.343714 8.088465 6.597852 7.343448 8.820505 9.064682 5.790773 7.681755 4.755006 8.246849 7.501585 8.776573 6.133105 8.378102 5.710725 8.084925 6.826569 3.384160 2.143937 3.879060 1.084342 3.394631 2.154615 6.422462 7.378998 8.406774 9.802185 9.069088 9.974158 8.767369 9.425145 6.294975 9.169139 5.564953 9.428838 8.944483 2.490617 4.961613 0.000000 4.493008 3.989426 6.385057 5.436247 5.016881 4.586316 8.335465 5.405868 4.307937 4.279325 5.863184 6.729177 3.649492 4.768245 3.675880 6.294455 5.826163 7.386525 4.922474 6.661711 4.949142 6.709490 5.910899 3.381647 3.871830 2.143184 3.394668 1.084355 2.153058 4.747675 3.809760 5.199625 6.618460 6.491807 7.335354 6.759520 7.369831 3.671030 6.848897 4.509424 7.488873 7.558685 4.955293 2.469369 4.294802 0.000000 4.209658 3.125637 7.481423 7.093643 7.230725 5.252050 9.562825 6.860035 5.528398 6.091356 7.260643 8.118883 4.445054 6.738346 3.704577 7.987473 7.462012 8.801047 6.276477 8.394722 6.120188 8.299773 7.232508 3.863053 3.400452 3.404283 2.154201 2.152657 1.082851 5.768493 5.821434 6.620646 8.202980 7.576686 8.931068 8.099614 8.514008 4.569377 8.742819 5.665043 9.343327 9.179478 4.307643 4.297629 2.485436 2.483107 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3582,-.9753,1.9037;4.5148,-1.7844,.0914;-4.7668,-2.3995,-.599;-.6593,2.3089,.1869;-.9744,2.3717,-2.045;-2.2754,-2.4913,.4112;-2.3848,3.2785,2.849;2.2781,2.9477,-.5112;2.0774,1.5216,-.0509;1.2353,2.0697,-1.2138;3.4889,3.3181,-1.3478;1.8464,4.0569,.4293;3.0598,.459,-.3121;-.2215,2.2649,-1.0992;3.2643,-.6113,.4537;-2.081,2.4518,.3809;-2.8205,1.1446,.142;-2.2318,2.9174,1.766;-2.1862,-.0633,.4216;-4.1198,1.1637,-.3631;-2.8338,-1.2644,.1529;-4.7891,-.0348,-.5969;-4.1353,-1.228,-.3455;-.9844,-2.7809,-.0222;-.3338,-3.8021,.6658;-.3849,-2.1487,-1.1104;.9363,-4.1983,.255;.8925,-2.5499,-1.5018;1.5552,-3.5745,-.8286;1.5276,1.4296,.8766;1.5099,1.7489,-2.211;3.7398,2.5636,-2.0951;3.2982,4.257,-1.8761;4.3607,3.4652,-.7024;1.5333,4.9386,-.1392;1.0279,3.7608,1.0839;2.695,4.3464,1.0568;3.6853,.5468,-1.1929;-2.4717,3.2289,-.2813;-1.1781,-.0841,.8153;-4.6074,2.1055,-.5862;-5.797,-.0552,-.9927;-.8289,-4.2727,1.5071;-.8988,-1.3608,-1.6461;1.4455,-4.9918,.7906;1.3659,-2.0559,-2.343;2.5472,-3.8782,-1.1391; 0.1704758 0.1309287 0.0873059 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.48D-07 NBFU= 760 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23516541334 -2150.23516541363 -0.000000000297 -2150.23516541 2 2.143025714495e+03 -1.128789928349e+04 3.878264775269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.5089 274.98 0.0171 0.000 112 113 0.67823 -2150.06946803 2 Singlet-A 4.8146 257.52 0.0415 0.000 112 114 0.64226 112 115 0.25422 3 Singlet-A 4.8551 255.37 0.0862 0.000 112 113 -0.10386 112 114 -0.26751 112 115 0.63163 4 Singlet-A 4.9259 251.70 0.0708 0.000 111 113 0.60150 111 114 0.26403 111 116 -0.10459 5 Singlet-A 5.0455 245.73 0.0709 0.000 109 113 -0.12274 109 115 -0.13733 110 118 -0.11530 110 119 -0.12788 111 113 -0.10103 111 115 0.12527 112 116 0.53866 112 117 -0.24882 6 Singlet-A 5.0916 243.51 0.0977 0.000 111 113 -0.30077 111 114 0.59335 111 118 -0.11135 7 Singlet-A 5.1997 238.44 0.0016 0.000 109 113 -0.12891 111 113 0.14391 111 116 0.48649 111 117 0.41242 8 Singlet-A 5.2471 236.29 0.0666 0.000 108 113 0.16476 108 114 -0.11035 108 115 -0.19233 109 113 0.42216 110 113 0.30037 110 115 0.19051 111 116 0.12707 111 117 0.12603 112 113 0.10845 9 Singlet-A 5.2927 234.26 0.0047 0.000 111 115 0.61913 112 116 -0.24415 112 117 -0.19606 10 Singlet-A 5.3255 232.81 0.0010 0.000 111 115 0.28190 112 116 0.27195 112 117 0.56506 PT59092.700S Tue Oct 8 23:53:31 2024 -101.57217 -101.57104 -24.70457 -19.19461 -19.17963 -19.13333 -14.33725 -10.32652 -10.29550 -10.28897 -10.27377 -10.25797 -10.24577 -10.23636 -10.21206 -10.21104 -10.20366 -10.20306 -10.20209 -10.19620 -10.19522 -10.19457 -10.18018 -10.17933 -10.17905 -10.17689 -10.17204 -10.16427 -10.16141 -9.48679 -9.48559 -7.25159 -7.25046 -7.24143 -7.24120 -7.24018 -7.24001 -1.24273 -1.13594 -1.09714 -1.04721 -0.93752 -0.92399 -0.89837 -0.88958 -0.86297 -0.84319 -0.82150 -0.78285 -0.77523 -0.76103 -0.75583 -0.74306 -0.73256 -0.69633 -0.67501 -0.66016 -0.64132 -0.61889 -0.60655 -0.60401 -0.58582 -0.56726 -0.56487 -0.55434 -0.54526 -0.52627 -0.51274 -0.50880 -0.50072 -0.49422 -0.49168 -0.48863 -0.47575 -0.47257 -0.46481 -0.45652 -0.44806 -0.44180 -0.44023 -0.43369 -0.43085 -0.42517 -0.41973 -0.41192 -0.41094 -0.40503 -0.40292 -0.39699 -0.38987 -0.38757 -0.38246 -0.37773 -0.37590 -0.36934 -0.36696 -0.36224 -0.35306 -0.35075 -0.34614 -0.34316 -0.33785 -0.33530 -0.33365 -0.32199 -0.31085 -0.29193 -0.27647 -0.26499 -0.26336 -0.24607 -0.23513 -0.04382 -0.03723 -0.03380 -0.02141 -0.01656 -0.01263 -0.00560 -0.00351 0.00232 0.00842 0.01174 0.01516 0.01645 0.01951 0.02494 0.02882 0.03132 0.03482 0.03981 0.04097 0.04760 0.04954 0.05375 0.05559 0.06001 0.06193 0.06626 0.06765 0.07114 0.07752 0.07803 0.08491 0.08710 0.08920 0.09197 0.09336 0.09460 0.09766 0.10005 0.10314 0.10583 0.11074 0.11355 0.11598 0.11733 0.11932 0.12360 0.12555 0.12612 0.13002 0.13286 0.13577 0.13826 0.14068 0.14283 0.14479 0.14722 0.15069 0.15253 0.15406 0.15535 0.15866 0.16082 0.16596 0.16727 0.16916 0.17223 0.17390 0.17774 0.17888 0.18211 0.18654 0.18823 0.18953 0.19092 0.19571 0.19725 0.19940 0.20171 0.20437 0.20671 0.20870 0.20938 0.21238 0.21432 0.21561 0.21881 0.21928 0.22328 0.22501 0.22752 0.22816 0.23067 0.23266 0.23570 0.23820 0.23998 0.24149 0.24366 0.24598 0.24803 0.24855 0.25096 0.25206 0.25517 0.25895 0.26176 0.26280 0.26504 0.26632 0.26763 0.27070 0.27326 0.27439 0.27658 0.27938 0.28225 0.28656 0.28719 0.28891 0.29184 0.29634 0.29766 0.29948 0.30611 0.30991 0.31219 0.31384 0.31710 0.31942 0.32658 0.32763 0.33077 0.33191 0.33446 0.33713 0.34083 0.34383 0.34983 0.35141 0.35392 0.35871 0.35988 0.36166 0.36572 0.36868 0.37164 0.37357 0.37568 0.38224 0.38692 0.38832 0.39311 0.39906 0.40745 0.40821 0.41260 0.41672 0.42218 0.43248 0.43290 0.44087 0.44495 0.45232 0.46239 0.46544 0.47400 0.47588 0.48122 0.48598 0.49281 0.49636 0.50171 0.51351 0.51611 0.51866 0.52162 0.53166 0.53523 0.53658 0.54539 0.54924 0.55665 0.55832 0.56946 0.57327 0.57800 0.58268 0.58601 0.59166 0.59498 0.59855 0.60110 0.60333 0.60907 0.61662 0.61811 0.62343 0.63296 0.63555 0.64173 0.64593 0.65019 0.65337 0.65650 0.65989 0.66504 0.66855 0.67460 0.67706 0.68101 0.68198 0.68350 0.68853 0.69502 0.69868 0.70255 0.70541 0.70773 0.71161 0.71341 0.71949 0.72021 0.72497 0.72626 0.73267 0.73475 0.74090 0.74749 0.75076 0.75885 0.76430 0.76664 0.76896 0.77114 0.77641 0.77875 0.78231 0.78895 0.79568 0.79928 0.80483 0.81058 0.81873 0.82106 0.82557 0.83119 0.83242 0.83684 0.83973 0.84713 0.85052 0.85826 0.86021 0.86397 0.87294 0.88174 0.88673 0.89020 0.89459 0.90099 0.90928 0.91334 0.91861 0.92894 0.93063 0.93723 0.94352 0.94674 0.94908 0.95517 0.96308 0.96818 0.96962 0.97636 0.98359 0.98957 0.99338 1.00118 1.00992 1.01060 1.01930 1.02591 1.02904 1.03083 1.03694 1.04159 1.05124 1.05384 1.06211 1.07375 1.07784 1.07982 1.08579 1.09354 1.09675 1.10815 1.11615 1.11880 1.12807 1.13762 1.14452 1.14985 1.15702 1.16349 1.17464 1.19526 1.19754 1.20405 1.21424 1.23051 1.24109 1.24460 1.25758 1.26412 1.27122 1.28225 1.30523 1.31034 1.32196 1.32471 1.33818 1.34141 1.36147 1.36233 1.37159 1.38530 1.39321 1.39508 1.40531 1.42605 1.43731 1.44700 1.45286 1.45838 1.46576 1.47092 1.47845 1.48606 1.48988 1.50587 1.50906 1.51425 1.51571 1.51903 1.52507 1.53425 1.53989 1.54999 1.55483 1.56705 1.57218 1.57511 1.57689 1.58244 1.58917 1.59606 1.60297 1.60784 1.61459 1.62127 1.62813 1.63407 1.63884 1.64782 1.65371 1.66870 1.67290 1.67476 1.68561 1.69302 1.70169 1.70462 1.70994 1.71793 1.72207 1.72562 1.73360 1.73999 1.74518 1.75766 1.76375 1.77364 1.77519 1.78684 1.79595 1.80424 1.81569 1.81741 1.82895 1.83237 1.84103 1.84648 1.84817 1.85626 1.86937 1.88167 1.89496 1.90718 1.91326 1.91514 1.92970 1.93295 1.93957 1.94069 1.94842 1.95799 1.95963 1.97231 1.98150 1.98599 1.99162 1.99704 2.00228 2.01244 2.02114 2.02717 2.03353 2.04278 2.04962 2.05247 2.06345 2.07283 2.07882 2.08483 2.09442 2.09986 2.10410 2.10946 2.11357 2.13546 2.14015 2.15514 2.16854 2.18468 2.19896 2.20410 2.22203 2.22932 2.23319 2.23649 2.25285 2.27463 2.28010 2.30820 2.31620 2.32585 2.33532 2.33580 2.34369 2.34985 2.36197 2.38050 2.39696 2.40667 2.41535 2.43157 2.45016 2.45070 2.45643 2.47747 2.48575 2.48994 2.50402 2.51493 2.52642 2.53223 2.54333 2.56248 2.57137 2.57754 2.58962 2.60562 2.61944 2.62725 2.63567 2.63804 2.65290 2.65505 2.66330 2.68342 2.69127 2.70030 2.70908 2.72374 2.72858 2.73000 2.73936 2.74947 2.75142 2.76113 2.76729 2.77090 2.77910 2.78375 2.79493 2.79721 2.80551 2.81119 2.82530 2.83049 2.83460 2.84116 2.84540 2.84758 2.85864 2.86334 2.86847 2.88934 2.89101 2.90190 2.90899 2.91901 2.93041 2.93758 2.94722 2.95251 2.96534 2.97613 2.98840 2.99838 3.00622 3.01336 3.03921 3.04782 3.06318 3.08356 3.09117 3.10199 3.10442 3.10764 3.11662 3.12137 3.14412 3.15359 3.16089 3.17665 3.18445 3.19803 3.20503 3.21206 3.22558 3.24001 3.26920 3.27275 3.31828 3.34453 3.36248 3.37287 3.38116 3.40279 3.41371 3.42277 3.45750 3.46075 3.52942 3.55547 3.56526 3.57711 3.59596 3.63897 3.64641 3.65964 3.69390 3.70525 3.72694 3.77934 3.78315 3.79176 3.81369 3.82998 3.84149 3.85412 3.89274 3.90157 3.96901 3.97123 3.98045 3.99811 4.01619 4.03887 4.07042 4.08260 4.10512 4.13333 4.16145 4.16815 4.18031 4.18786 4.23056 4.25842 4.31140 4.32328 4.53466 4.56354 4.62731 4.84382 4.85445 4.87175 5.11876 5.13717 5.15402 5.25111 5.42562 5.43586 5.65680 5.88494 5.89389 6.33955 6.46227 6.74809 9.79960 9.83373 23.53309 23.55378 23.62489 23.77186 23.79944 23.86731 23.88685 23.91674 23.95435 23.95717 23.96740 23.98379 23.99490 24.01364 24.03968 24.07858 24.08708 24.10101 24.17026 24.18566 24.19823 24.35520 25.95382 25.99555 26.09988 26.18023 26.60977 26.69551 35.87887 49.93083 49.98626 50.02481 66.80587 215.79803 215.83779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.068540 0.091742 -0.190735 0.153374 -0.238280 -0.040673 -0.310420 0.565539 0.272429 -0.158954 -0.497805 -0.515201 -1.886854 -0.506089 0.898925 0.598239 0.813380 -0.525842 0.450801 -0.673168 -0.604206 0.060199 -0.170812 -0.533903 -0.184413 0.137269 -0.257933 0.171231 -0.188188 0.195975 0.205687 0.152739 0.170057 0.173309 0.164474 0.159094 0.165352 0.196095 0.247259 0.200322 0.166763 0.179878 0.159778 0.180692 0.163790 0.158934 0.161610 -0.00000 3.5424 3.2564 -3.8547 6.1653 -176.1213 -185.4706 -200.5479 -0.2855 -0.1926 -13.4305 11.2586 1.9093 -13.1679 -0.2855 -0.1926 -13.4305 -46.1703 0.8263 -38.0319 77.4314 74.3602 -68.1801 51.6816 -69.6822 -18.4969 31.7752 -8034.7583 -6493.2915 -1703.5743 -146.9293 120.4502 -1.4386 -327.6786 107.8340 -169.0529 -2505.2903 -1728.6222 -1556.6508 -117.1143 84.8623 179.7988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2351654 RMSD=2.882e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.6166570009 -0.5421998349 -1.7603681389 0 -4.8550356604 -0.9881003383 0.0782035701 0 4.2244229459 -3.0318144595 0.7011933305 0 0.8909729944 2.2498712549 -0.105122883 0 1.2336572998 2.2851055328 2.1232367205 0 1.7394100971 -2.7452445119 -0.2879067568 0 2.7203609621 2.9128624671 -2.7917844392 0 -1.9045493409 3.3445193199 0.6092192811 0 -1.9323111729 1.9000523549 0.1635294453 0 -1.0040729425 2.322107036 1.3133281987 0 -3.0349893401 3.9069179634 1.4511630739 0 -1.3148645933 4.3636209772 -0.347251103 0 -3.0653535449 1.0057676732 0.444568348 0 0.4641688094 2.2872960923 1.1848173846 0 -3.4410659051 -0.0273252286 -0.3073094118 0 2.3156978613 2.1680809177 -0.3121734818 0 2.845385767 0.7642173721 -0.0643846761 0 2.5236128056 2.5907195707 -1.7035964103 0 2.028443654 -0.3330781923 -0.3251361716 0 4.1367090261 0.5860977317 0.4300627237 0 2.4841562349 -1.6175049057 -0.0481055353 0 4.6138586259 -0.6994519685 0.6720429076 0 3.7802541036 -1.7789136073 0.439467166 0 0.4232995598 -2.8262553269 0.1590628675 0 -0.3846937514 -3.740703073 -0.5120546481 0 -0.0600999783 -2.0976751797 1.2447528684 0 -1.696864009 -3.93044829 -0.0865947544 0 -1.3804539493 -2.29154196 1.6509362665 0 -2.2008296009 -3.2073315564 0.9947331568 0 -1.4124965386 1.714441958 -0.767249881 0 -1.3155365662 2.0578078333 2.3162137196 0 -3.392781694 3.2080860186 2.2089497153 0 -2.695555069 4.8099924427 1.9672163655 0 -3.8795661612 4.1814086611 0.8111258896 0 -0.8630796345 5.1915766434 0.2086294025 0 -0.5587399759 3.9373790556 -1.0050080519 0 -2.1142107105 4.7753282059 -0.9711989599 0 -3.6610462676 1.1984977837 1.3292827358 0 2.8288014008 2.8815772614 0.337994967 0 1.0256221148 -0.2008621698 -0.7105178762 0 4.7668265086 1.4428131243 0.6385094594 0 5.6102022057 -0.8723506323 1.0599540873 0 0.0231517785 -4.2909025812 -1.351928789 0 0.5751794265 -1.3939499519 1.7674038235 0 -2.328284064 -4.6404263147 -0.6091252694 0 -1.7631826889 -1.721555973 2.4902580374 0 -3.2248552992 -3.3499947198 1.3165790195 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6167,-.5422,-1.7604;-4.855,-.9881,.0782;4.2244,-3.0318,.7012;.891,2.2499,-.1051;1.2337,2.2851,2.1232;1.7394,-2.7452,-.2879;2.7204,2.9129,-2.7918;-1.9045,3.3445,.6092;-1.9323,1.9001,.1635;-1.0041,2.3221,1.3133;-3.035,3.9069,1.4512;-1.3149,4.3636,-.3473;-3.0654,1.0058,.4446;.4642,2.2873,1.1848;-3.4411,-.0273,-.3073;2.3157,2.1681,-.3122;2.8454,.7642,-.0644;2.5236,2.5907,-1.7036;2.0284,-.3331,-.3251;4.1367,.5861,.4301;2.4842,-1.6175,-.0481;4.6139,-.6995,.672;3.7803,-1.7789,.4395;.4233,-2.8263,.1591;-.3847,-3.7407,-.5121;-.0601,-2.0977,1.2448;-1.6969,-3.9304,-.0866;-1.3805,-2.2915,1.6509;-2.2008,-3.2073,.9947;-1.4125,1.7144,-.7672;-1.3155,2.0578,2.3162;-3.3928,3.2081,2.209;-2.6956,4.81,1.9672;-3.8796,4.1814,.8111;-.8631,5.1916,.2086;-.5587,3.9374,-1.005;-2.1142,4.7753,-.9712;-3.661,1.1985,1.3293;2.8288,2.8816,.338;1.0256,-.2009,-.7105;4.7668,1.4428,.6385;5.6102,-.8724,1.06;.0232,-4.2909,-1.3519;.5752,-1.394,1.7674;-2.3283,-4.6404,-.6091;-1.7632,-1.7216,2.4903;-3.2249,-3.35,1.3166; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3116.4324179784 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0602724055 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.930787 0.000000 7.684910 9.327457 0.000000 4.779013 6.598082 6.297479 0.000000 6.156376 7.208899 6.263907 2.254830 0.000000 5.098712 6.834348 2.689931 5.069954 5.601234 0.000000 6.440888 8.991161 7.057073 3.317283 5.173181 6.264650 0.000000 4.607453 5.268675 8.844795 3.086014 3.641833 7.153216 5.756991 0.000000 3.183443 4.109869 7.906818 2.857531 3.743271 5.938360 5.604197 1.511918 0.000000 4.500254 5.226176 7.508419 2.368210 2.380075 5.980694 5.574258 1.533608 1.536813 0.000000 5.503052 5.399888 10.070131 4.536630 4.615550 8.370814 7.219059 1.517582 2.627053 2.579776 0.000000 5.268647 6.430765 9.299215 3.064683 4.113210 7.737447 4.935938 1.516948 2.590619 2.649886 2.530158 0.000000 2.731168 2.704199 8.337192 4.183596 4.789168 6.139411 6.898223 2.616168 1.470549 2.595452 3.070965 3.868639 0.000000 5.115824 6.344033 6.531948 1.359231 1.213568 5.396445 4.614661 2.657040 2.633648 1.474266 3.865000 3.134217 3.827246 0.000000 1.748178 1.752432 8.294803 4.898272 5.753949 5.850196 7.265019 3.817099 2.492552 3.753030 4.328440 4.878805 1.331826 4.778574 0.000000 5.811283 7.844316 5.631079 1.442013 2.667532 4.947066 2.620481 4.476992 4.282956 3.699575 5.895996 4.242948 5.556919 2.383979 6.161182 0.000000 5.866600 7.898572 4.110683 2.455312 3.113913 3.686389 3.474337 5.447347 4.916142 4.375322 6.837563 5.508485 5.937526 3.090383 6.340743 1.520790 0.000000 6.020032 8.392092 6.347335 2.310153 4.049943 5.575990 1.151798 5.052321 4.880414 4.649576 6.525561 4.440356 6.193806 3.560381 6.661919 1.468983 2.475210 0.000000 4.866270 6.926328 3.627514 2.830879 3.671662 2.429706 4.135122 5.464996 4.573100 4.350946 6.838944 5.765170 5.322755 3.404890 5.478078 2.517634 1.392639 3.270159 0.000000 7.188810 9.135282 3.629118 3.686376 3.765790 4.166577 4.219025 6.643628 6.215346 5.497411 7.968924 6.677840 7.214294 4.117193 7.638238 2.523820 1.394174 3.342617 2.420742 0.000000 5.486932 7.367214 2.364371 4.183071 4.637763 1.372570 5.301679 6.656913 5.650060 5.435236 7.951605 7.091961 6.158031 4.565952 6.140368 3.798522 2.409015 4.522318 1.390745 2.795611 0.000000 7.630315 9.491887 2.364831 4.812730 4.737015 3.656395 5.350911 7.671199 7.061752 6.411101 8.962731 7.862787 7.869550 5.138436 8.142033 3.804336 2.410840 4.564868 2.795168 1.392431 2.428388 0.000000 6.876715 8.678947 1.354824 4.987548 5.082960 2.372322 5.794577 7.654761 6.800319 6.361744 8.933071 8.019345 7.390319 5.299625 7.468146 4.276524 2.755968 5.026486 2.396643 2.391741 1.394148 1.383555 0.000000 4.259397 5.589828 3.845088 5.104466 5.535401 1.392297 6.849924 6.610596 5.280805 5.465835 7.678861 7.414303 5.190050 5.215578 4.794250 5.361588 4.336810 6.101183 3.004475 5.050446 2.398151 4.727285 3.527704 0.000000 4.095164 5.282914 4.818553 6.138396 6.773049 2.356480 7.688203 7.332639 5.888094 6.361864 8.328529 8.159194 5.534442 6.319550 4.813783 6.499677 5.561307 7.068588 4.179722 6.328655 3.599100 5.969658 4.701149 1.392647 0.000000 4.241019 5.058004 4.418734 4.650577 4.653419 2.450842 7.009286 5.781295 4.544892 4.519985 6.704305 6.771799 4.393541 4.416608 4.257485 5.124950 4.283237 6.111414 3.152835 5.047728 2.894009 4.912119 3.936802 1.393997 2.427195 0.000000 3.889443 4.319562 6.040678 6.700268 7.218339 3.640496 8.582589 7.311118 5.840611 6.444703 8.098123 8.306952 5.149867 6.704245 4.280809 7.303670 6.532412 7.934277 5.184196 7.395722 4.778297 7.130224 5.908017 2.403057 1.392412 2.794734 0.000000 4.028076 4.030529 5.732771 5.372854 5.291724 3.701150 7.977486 5.755435 4.481784 4.641271 6.418590 6.948975 3.894414 4.958393 3.634216 6.115846 5.489783 7.094442 4.400117 6.341169 4.275077 6.278914 5.325726 2.401069 2.787496 1.394957 2.409387 0.000000 3.855700 3.579081 6.434349 6.367887 6.575415 4.169434 8.718521 6.569867 5.181541 5.666429 7.177513 7.739844 4.335930 6.109769 3.653210 7.141574 6.508396 7.951021 5.281112 7.407655 5.056101 7.268670 6.174306 2.780219 2.419348 2.424164 1.395045 1.393660 0.000000 2.743851 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6.120188 8.299773 7.232508 3.863053 3.400452 3.404283 2.154201 2.152657 1.082851 5.768493 5.821434 6.620646 8.202980 7.576686 8.931068 8.099614 8.514008 4.569377 8.742819 5.665043 9.343327 9.179478 4.307643 4.297629 2.485436 2.483107 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3582,-.9753,1.9037;4.5148,-1.7844,.0914;-4.7668,-2.3995,-.599;-.6593,2.3089,.1869;-.9744,2.3717,-2.045;-2.2754,-2.4913,.4112;-2.3848,3.2785,2.849;2.2781,2.9477,-.5112;2.0774,1.5216,-.0509;1.2353,2.0697,-1.2138;3.4889,3.3181,-1.3478;1.8464,4.0569,.4293;3.0598,.459,-.3121;-.2215,2.2649,-1.0992;3.2643,-.6113,.4537;-2.081,2.4518,.3809;-2.8205,1.1446,.142;-2.2318,2.9174,1.766;-2.1862,-.0633,.4216;-4.1198,1.1637,-.3631;-2.8338,-1.2644,.1529;-4.7891,-.0348,-.5969;-4.1353,-1.228,-.3455;-.9844,-2.7809,-.0222;-.3338,-3.8021,.6658;-.3849,-2.1487,-1.1104;.9363,-4.1983,.255;.8925,-2.5499,-1.5018;1.5552,-3.5745,-.8286;1.5276,1.4296,.8766;1.5099,1.7489,-2.211;3.7398,2.5636,-2.0951;3.2982,4.257,-1.8761;4.3607,3.4652,-.7024;1.5333,4.9386,-.1392;1.0279,3.7608,1.0839;2.695,4.3464,1.0568;3.6853,.5468,-1.1929;-2.4717,3.2289,-.2813;-1.1781,-.0841,.8153;-4.6074,2.1055,-.5862;-5.797,-.0552,-.9927;-.8289,-4.2727,1.5071;-.8988,-1.3608,-1.6461;1.4455,-4.9918,.7906;1.3659,-2.0559,-2.343;2.5472,-3.8782,-1.1391; 0.1704758 0.1309287 0.0873059 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= 1309 RedAO= T EigKep= 1.27D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.86D-07 NBFU= 1303 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= 1469 1469 1469 1469 1469 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.24019818349 -2150.32954012195 -0.089341938456 -2150.32924866299 0.000291458960 -2150.33012183925 -0.000873176261 -2150.33017573389 -0.000053894643 -2150.33018085266 -0.000005118763 -2150.33018191758 -0.000001064927 -2150.33018199836 -0.000000080778 -2150.33018201872 -0.000000020358 -2150.33018201890 -0.000000000186 -2150.33018201894 -0.000000000034 -2150.33018201872 0.000000000215 -2150.33018201856 0.000000000162 -2150.33018202 13 2.142609277421e+03 -1.128807444064e+04 3.878761352888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.26783 0.27233 0.27357 0.27509 0.27896 0.28175 0.28237 0.28358 0.28757 0.29136 0.29405 0.29741 0.30135 0.30469 0.30571 0.30692 0.31065 0.31582 0.31757 0.31847 0.32083 0.32464 0.32901 0.33076 0.33390 0.33491 0.33802 0.33970 0.34322 0.34427 0.34677 0.34821 0.34974 0.35187 0.35625 0.35754 0.35900 0.36086 0.36439 0.36571 0.36918 0.37579 0.37719 0.38079 0.38505 0.38751 0.39157 0.39343 0.39697 0.39752 0.40149 0.40193 0.40861 0.41249 0.41422 0.41708 0.41859 0.42163 0.42357 0.42740 0.43033 0.43762 0.44087 0.44489 0.44742 0.44939 0.45201 0.45685 0.45753 0.45937 0.46354 0.46760 0.47105 0.47780 0.47997 0.48310 0.48752 0.49456 0.49616 0.49665 0.49996 0.50390 0.50566 0.50806 0.51174 0.51560 0.51792 0.52158 0.52192 0.52581 0.53001 0.53171 0.53815 0.54035 0.54597 0.54753 0.54834 0.55154 0.55619 0.55753 0.56000 0.56195 0.56683 0.56997 0.57141 0.57611 0.57715 0.57829 0.58115 0.58407 0.58861 0.59043 0.59404 0.59544 0.59769 0.60162 0.60613 0.60779 0.60997 0.61114 0.61481 0.61700 0.61960 0.62097 0.62264 0.62742 0.63366 0.63432 0.63527 0.63927 0.64239 0.64434 0.64649 0.65285 0.65417 0.65922 0.66169 0.66536 0.66811 0.67411 0.67771 0.67964 0.68051 0.68640 0.68774 0.69313 0.69753 0.69908 0.69930 0.70827 0.71056 0.71400 0.71533 0.72030 0.72347 0.72515 0.72888 0.73187 0.73433 0.73564 0.74413 0.74847 0.75082 0.75733 0.76028 0.76383 0.76728 0.77336 0.77403 0.77990 0.78401 0.78480 0.78873 0.79362 0.79654 0.80045 0.80201 0.81037 0.81339 0.81469 0.82080 0.82257 0.82735 0.83116 0.83337 0.84239 0.84405 0.84918 0.85043 0.85806 0.86196 0.86503 0.86603 0.87340 0.87965 0.88279 0.88546 0.89153 0.89462 0.90330 0.90565 0.91112 0.91968 0.92181 0.93133 0.93445 0.93624 0.93974 0.94836 0.95007 0.95491 0.95898 0.96602 0.97414 0.97481 0.97782 0.98732 0.99306 0.99351 1.00154 1.00579 1.00960 1.01062 1.01633 1.02096 1.02701 1.03196 1.04028 1.04755 1.05336 1.05692 1.06200 1.06454 1.07002 1.07343 1.07883 1.08217 1.08899 1.09194 1.09492 1.09842 1.09921 1.11196 1.11685 1.11906 1.12561 1.12959 1.13176 1.13579 1.13960 1.14620 1.14882 1.15528 1.15919 1.16098 1.16388 1.16788 1.17286 1.17365 1.17850 1.18372 1.18714 1.18941 1.18974 1.19545 1.19988 1.20618 1.20944 1.21279 1.21896 1.22197 1.22416 1.22725 1.22868 1.22990 1.23463 1.23633 1.24004 1.24425 1.24684 1.24971 1.26090 1.26234 1.26280 1.26585 1.27297 1.27722 1.28285 1.28534 1.28765 1.29298 1.29686 1.29748 1.29992 1.30397 1.30632 1.31230 1.31419 1.31627 1.31796 1.32588 1.33074 1.33334 1.33512 1.34112 1.34577 1.34794 1.35065 1.35263 1.35685 1.35844 1.36661 1.36882 1.37226 1.37489 1.38018 1.38136 1.38557 1.38839 1.39085 1.39229 1.40007 1.40235 1.40658 1.40999 1.41239 1.41561 1.41621 1.42239 1.42487 1.42672 1.43090 1.43498 1.43955 1.44315 1.44601 1.45765 1.46043 1.46404 1.46467 1.46755 1.47027 1.47518 1.48344 1.48754 1.49225 1.49338 1.49737 1.50615 1.50849 1.51453 1.51841 1.51985 1.52840 1.53398 1.53482 1.54058 1.54539 1.55095 1.55229 1.55575 1.56232 1.56614 1.56937 1.57501 1.58121 1.59087 1.59409 1.60159 1.60323 1.60962 1.61233 1.61681 1.62109 1.62902 1.63286 1.63674 1.63825 1.65032 1.65197 1.65741 1.66237 1.67047 1.67421 1.68326 1.68703 1.69394 1.69642 1.70471 1.71055 1.71529 1.72032 1.72763 1.73040 1.74126 1.74794 1.75184 1.76433 1.76792 1.77598 1.78147 1.79184 1.79245 1.79590 1.80576 1.81435 1.82358 1.82899 1.83729 1.84260 1.85048 1.85487 1.85977 1.86347 1.87380 1.87520 1.88100 1.88343 1.89597 1.90132 1.90387 1.92540 1.93044 1.93467 1.93615 1.94935 1.95347 1.95570 1.97371 1.97467 1.98405 1.98672 1.99086 2.00152 2.00835 2.01394 2.02856 2.03348 2.03552 2.04399 2.04685 2.05842 2.06284 2.06933 2.07652 2.07799 2.07978 2.08650 2.09011 2.09636 2.10497 2.11107 2.11366 2.12692 2.13417 2.13683 2.14048 2.14274 2.14999 2.15790 2.16116 2.17005 2.17979 2.18573 2.19478 2.19972 2.21374 2.21491 2.21935 2.22623 2.23205 2.23858 2.24959 2.26644 2.27215 2.28121 2.29473 2.30074 2.30877 2.31016 2.32331 2.33634 2.34161 2.35207 2.36114 2.37030 2.37335 2.38620 2.39271 2.39490 2.40344 2.40868 2.41848 2.42578 2.42676 2.42768 2.44021 2.44642 2.45031 2.45871 2.46198 2.46344 2.47626 2.48566 2.49495 2.50319 2.52653 2.52876 2.53217 2.54513 2.55529 2.56036 2.57081 2.58694 2.59403 2.60544 2.63815 2.64066 2.64348 2.65785 2.66404 2.67601 2.69025 2.70412 2.70933 2.72972 2.73368 2.75427 2.76683 2.77838 2.78294 2.78767 2.79481 2.80226 2.81033 2.81851 2.82370 2.82729 2.83457 2.83803 2.84377 2.84624 2.85034 2.85765 2.86391 2.86691 2.86967 2.87876 2.88344 2.88732 2.89614 2.90057 2.90730 2.91202 2.91443 2.92559 2.92822 2.93233 2.94043 2.94497 2.94805 2.95077 2.95901 2.96096 2.96513 2.96976 2.97289 2.97953 2.98564 2.99743 3.00285 3.00500 3.01275 3.01876 3.02174 3.02966 3.03490 3.04085 3.04709 3.05830 3.06625 3.07159 3.07956 3.08629 3.08905 3.09577 3.09848 3.10495 3.10601 3.11101 3.12169 3.12960 3.13826 3.14642 3.14840 3.15243 3.16441 3.16722 3.17801 3.18345 3.18998 3.19125 3.19894 3.20601 3.21296 3.22302 3.22818 3.23114 3.23853 3.25232 3.25370 3.26068 3.26478 3.26988 3.27556 3.27632 3.28431 3.28640 3.29348 3.29946 3.30669 3.31125 3.31592 3.32461 3.32507 3.33315 3.33961 3.34900 3.35461 3.35670 3.36841 3.37909 3.38554 3.39091 3.39531 3.39695 3.40910 3.41506 3.41610 3.42587 3.42792 3.43461 3.44531 3.45088 3.45366 3.46616 3.47808 3.48544 3.49057 3.49522 3.50288 3.51177 3.51939 3.53001 3.53706 3.53910 3.54191 3.55152 3.55883 3.56845 3.57497 3.58217 3.58570 3.59988 3.60306 3.60908 3.61449 3.62182 3.62552 3.63503 3.64024 3.64454 3.65487 3.66038 3.66629 3.67065 3.68033 3.68570 3.68805 3.69423 3.70556 3.70879 3.72455 3.72583 3.74213 3.74853 3.75528 3.76316 3.77078 3.77429 3.77634 3.78628 3.79633 3.80569 3.80928 3.81787 3.83034 3.83893 3.84680 3.84917 3.85085 3.86374 3.87283 3.89307 3.91118 3.91398 3.93790 3.94125 3.94616 3.97754 3.98580 3.98935 4.00131 4.00287 4.01229 4.03593 4.04495 4.05224 4.06921 4.07232 4.11153 4.11557 4.13630 4.16717 4.18359 4.19239 4.19588 4.20339 4.20950 4.22096 4.22597 4.22998 4.24605 4.25017 4.26873 4.27287 4.27785 4.28055 4.29604 4.30479 4.31064 4.32399 4.33381 4.33776 4.34634 4.34890 4.35065 4.35729 4.36038 4.37009 4.37167 4.37690 4.38376 4.39120 4.39296 4.39507 4.39763 4.40531 4.41004 4.41863 4.42714 4.42990 4.43786 4.45070 4.45456 4.46857 4.47141 4.48104 4.49111 4.50514 4.50727 4.51033 4.51996 4.52429 4.53127 4.53897 4.54812 4.55788 4.56497 4.56748 4.57844 4.58277 4.59173 4.59794 4.60253 4.61700 4.62874 4.63977 4.64224 4.65398 4.67803 4.68534 4.69564 4.70934 4.70943 4.73245 4.74421 4.75593 4.75897 4.76775 4.77595 4.78029 4.79133 4.80952 4.82349 4.83091 4.84223 4.87369 4.87718 4.90062 4.92099 4.93400 4.94289 4.97950 4.98436 4.99570 5.00834 5.02374 5.08342 5.09962 5.13197 5.15888 5.18712 5.19542 5.19863 5.20775 5.21601 5.22700 5.23647 5.25682 5.26152 5.27954 5.28282 5.30260 5.30701 5.32211 5.33518 5.35203 5.37258 5.37687 5.40744 5.44749 5.45758 5.47310 5.48362 5.49654 5.52722 5.54820 5.56735 5.57439 5.59861 5.62191 5.65221 5.65375 5.66430 5.68958 5.71318 5.72067 5.74424 5.75356 5.78461 5.79040 5.79820 5.80662 5.80901 5.83431 5.85239 5.86687 5.86931 5.88071 5.89893 5.90358 5.93896 5.95319 5.96848 5.97912 5.98897 6.00324 6.01611 6.02245 6.08041 6.13609 6.20420 6.22009 6.29643 6.34354 6.46231 6.47560 6.52193 6.54719 6.61278 6.62517 6.66056 6.69057 6.73937 6.74989 6.76651 6.81233 6.89727 6.91875 6.93062 6.94042 7.04588 7.06631 7.09731 7.10424 7.11821 7.12276 7.14066 7.15761 7.16263 7.18302 7.19257 7.19953 7.22585 7.23552 7.23967 7.24543 7.25313 7.26051 7.27763 7.28136 7.28730 7.30110 7.31038 7.31495 7.31711 7.33298 7.33736 7.35166 7.35558 7.36096 7.37323 7.38900 7.40538 7.42067 7.42621 7.44576 7.45065 7.46416 7.46584 7.47643 7.48542 7.49113 7.49896 7.50833 7.53042 7.53765 7.56128 7.57062 7.58897 7.59982 7.62058 7.63031 7.63420 7.63860 7.65769 7.67108 7.68704 7.69155 7.70261 7.71802 7.72156 7.73519 7.74983 7.77507 7.81375 7.83595 7.86171 7.86851 7.90916 7.91918 7.92207 7.95191 7.95951 7.96202 7.96812 7.97301 7.98811 8.00055 8.02144 8.03435 8.04741 8.05669 8.11098 8.12097 8.12893 8.14864 8.17177 8.21506 8.22363 8.25739 8.28094 8.28780 8.30229 8.30520 8.32054 8.34458 8.35543 8.40116 8.44762 8.46826 8.47384 8.51191 8.53363 8.60228 8.61849 8.67453 8.71000 8.73662 8.81419 8.97572 9.03410 9.37952 9.39933 10.06038 10.08980 10.19755 10.19986 10.88993 10.90053 11.18170 14.42138 14.45558 14.47350 14.48261 14.49625 14.49835 14.58445 14.61977 14.68794 14.80845 14.97716 15.07309 15.10922 15.12223 15.24130 19.33077 19.35911 19.39215 19.49108 19.74646 24.01527 24.07373 24.08995 24.33295 24.45039 24.57917 24.61483 24.65403 24.75599 24.97064 24.97594 24.98014 25.00192 25.15578 25.26009 25.37931 25.39083 25.40956 25.42894 25.71556 25.80627 25.81259 26.21574 26.35310 26.63286 26.72321 27.90295 28.41096 37.01804 50.25044 50.29272 50.50589 67.03597 216.08185 216.12423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.852687 -0.722929 -0.549555 -0.380693 -0.770168 -0.847413 -1.145458 0.423741 0.205635 -0.402035 -0.465668 -0.484224 0.016474 0.666162 0.796367 0.980890 0.591142 0.695024 -0.300018 -0.422337 0.652385 -0.290162 0.016715 0.558039 -0.188102 -0.594476 -0.203044 0.174060 -0.119061 0.174324 0.154881 0.166850 0.153647 0.161199 0.158568 0.179740 0.152928 0.176563 0.184841 0.198249 0.163557 0.168521 0.156782 0.179771 0.154429 0.138092 0.138451 -0.00000 3.4492 3.0215 -3.7841 5.9452 -175.5560 -184.8429 -200.0446 0.8193 0.0692 -13.3842 11.2585 1.9716 -13.2301 0.8193 0.0692 -13.3842 -47.0710 -1.7356 -38.0162 74.8569 69.9048 -66.6763 51.1050 -69.8563 -19.0472 31.6467 -8012.6241 -6484.9827 -1700.6512 -127.3241 123.2334 10.8903 -324.8763 110.3024 -169.2545 -2494.6898 -1723.7681 -1553.7214 -116.1617 86.8982 179.6336 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON26 APULGAR 2024-10-09T00:00:00.000 0 Single Point CyfluthrinCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.330182 RMSD=1.842e-09 Dipole=-1.1413779,1.4000252,1.486016 Quadrupole=8.0459705,2.0143209,-10.0602914,-1.5300712,1.4391931,9.7190075 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.6166570009 -0.5421998349 -1.7603681389 0 -4.8550356604 -0.9881003383 0.0782035701 0 4.2244229459 -3.0318144595 0.7011933305 0 0.8909729944 2.2498712549 -0.105122883 0 1.2336572998 2.2851055328 2.1232367205 0 1.7394100971 -2.7452445119 -0.2879067568 0 2.7203609621 2.9128624671 -2.7917844392 0 -1.9045493409 3.3445193199 0.6092192811 0 -1.9323111729 1.9000523549 0.1635294453 0 -1.0040729425 2.322107036 1.3133281987 0 -3.0349893401 3.9069179634 1.4511630739 0 -1.3148645933 4.3636209772 -0.347251103 0 -3.0653535449 1.0057676732 0.444568348 0 0.4641688094 2.2872960923 1.1848173846 0 -3.4410659051 -0.0273252286 -0.3073094118 0 2.3156978613 2.1680809177 -0.3121734818 0 2.845385767 0.7642173721 -0.0643846761 0 2.5236128056 2.5907195707 -1.7035964103 0 2.028443654 -0.3330781923 -0.3251361716 0 4.1367090261 0.5860977317 0.4300627237 0 2.4841562349 -1.6175049057 -0.0481055353 0 4.6138586259 -0.6994519685 0.6720429076 0 3.7802541036 -1.7789136073 0.439467166 0 0.4232995598 -2.8262553269 0.1590628675 0 -0.3846937514 -3.740703073 -0.5120546481 0 -0.0600999783 -2.0976751797 1.2447528684 0 -1.696864009 -3.93044829 -0.0865947544 0 -1.3804539493 -2.29154196 1.6509362665 0 -2.2008296009 -3.2073315564 0.9947331568 0 -1.4124965386 1.714441958 -0.767249881 0 -1.3155365662 2.0578078333 2.3162137196 0 -3.392781694 3.2080860186 2.2089497153 0 -2.695555069 4.8099924427 1.9672163655 0 -3.8795661612 4.1814086611 0.8111258896 0 -0.8630796345 5.1915766434 0.2086294025 0 -0.5587399759 3.9373790556 -1.0050080519 0 -2.1142107105 4.7753282059 -0.9711989599 0 -3.6610462676 1.1984977837 1.3292827358 0 2.8288014008 2.8815772614 0.337994967 0 1.0256221148 -0.2008621698 -0.7105178762 0 4.7668265086 1.4428131243 0.6385094594 0 5.6102022057 -0.8723506323 1.0599540873 0 0.0231517785 -4.2909025812 -1.351928789 0 0.5751794265 -1.3939499519 1.7674038235 0 -2.328284064 -4.6404263147 -0.6091252694 0 -1.7631826889 -1.721555973 2.4902580374 0 -3.2248552992 -3.3499947198 1.3165790195