Gaussian 16 GINC-HAMILTON13 ALCAMI Optimization Cypermethrin-zeta CONF43 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1877,1.4538,-1.8085;-4.9785,.8052,.3653;1.7967,1.2457,.5616;1.974,2.5353,2.3852;1.1797,-3.6807,.3579;4.6691,2.3788,-.7259;-.607,3.1179,-.0366;-1.0109,1.7167,.3081;-.0991,2.469,1.2422;.3056,3.3438,-1.2164;-1.6069,4.2316,.162;-2.3865,1.3837,.7399;1.3171,2.1139,1.4771;-3.3898,1.2456,-.1148;3.1354,.805,.6922;3.2181,-.6398,.2442;3.9964,1.6865,-.1037;2.1359,-1.4736,.4969;4.3689,-1.1457,-.3414;2.2017,-2.8128,.1391;4.429,-2.4927,-.6715;3.3529,-3.3298,-.4427;-.0937,-3.193,.4907;-.7758,-3.4404,1.6699;-.7006,-2.4988,-.5491;-2.0818,-2.9893,1.8079;-1.9996,-2.0434,-.3946;-2.6947,-2.2857,.7832;-.5386,.9418,-.2895;-.5483,2.8669,2.146;.9348,4.2217,-1.0612;-.2968,3.5232,-2.1082;.9559,2.4988,-1.4289;-2.2654,4.3106,-.7042;-1.0923,5.1861,.2797;-2.2348,4.0816,1.0396;-2.591,1.2167,1.7905;3.4574,.8877,1.7362;1.2407,-1.0845,.9619;5.214,-.5036,-.5518;5.3245,-2.89,-1.1299;3.3923,-4.3765,-.7134;-.2875,-3.9849,2.4674;-.1612,-2.3196,-1.4707;-2.6178,-3.1856,2.7271;-2.4733,-1.5008,-1.2023;-3.7087,-1.9272,.897; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491455/Gau-3674095.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491455/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-zeta CONF43 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7184 1.7171 1.3498 1.4155 1.1974 1.3585 1.3701 1.1484 1.4984 1.5213 1.5086 1.5098 1.5066 1.4797 1.0866 1.4788 1.0848 1.0912 1.091 1.0872 1.091 1.0908 1.0894 1.3253 1.0832 1.5149 1.467 1.0957 1.3893 1.3868 1.3878 1.0812 1.3881 1.0821 1.3896 1.3825 1.0816 1.0818 1.3845 1.3898 1.3886 1.0821 1.3852 1.0828 1.3858 1.082 1.3889 1.0822 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2738 119.1708 118.8825 118.7502 121.2876 115.1571 113.1448 121.881 115.038 119.6065 115.7226 113.8321 123.7528 113.932 123.9263 116.6851 110.6281 110.9816 109.2608 113.471 107.5997 107.9497 107.3541 110.4066 110.3201 112.7121 107.8834 107.5526 107.7919 122.619 119.5555 117.8039 123.0845 112.7666 124.1455 114.549 122.2776 123.1532 108.7414 108.5373 110.0247 112.3727 109.7386 107.4043 118.4281 121.2075 120.2784 119.6939 120.4778 119.826 119.3631 120.9087 119.7257 122.6388 116.9319 120.4152 120.9687 119.5388 119.4841 119.2627 119.6686 121.0681 118.4771 120.7411 120.7567 119.3338 119.6906 120.975 119.3557 120.1309 120.5132 120.4909 119.4307 120.0771 120.436 119.4724 120.0907 119.6218 120.3406 120.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 15 15 10 10 -1 -2 179.907 estimate D2E/DX2|estimate D2E/DX2 180.0988 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.6344 -178.718 144.7689 -92.7036 24.554 23.2791 -158.0842 -120.4993 61.3117 -139.9519 4.708 4.6007 149.2606 5.0875 144.5649 -137.4316 2.0458 -149.1753 92.3323 -27.4156 -78.807 162.7006 42.9526 64.3955 -54.0969 -173.8448 -84.41 156.4364 35.8908 -152.3709 88.4755 -32.0701 62.0674 -57.0861 -177.6317 135.4549 -8.9628 -6.6932 -151.1109 79.4008 -102.3287 151.5369 -30.1925 -65.6449 112.6256 -59.2306 121.425 13.9036 -165.4408 160.1576 -19.1868 -0.5081 177.7697 -178.8074 -0.5295 -34.5393 148.8233 -154.7184 28.6442 85.8526 -90.7848 -177.7969 2.7489 -1.1271 179.4186 176.5349 -4.0438 -0.0408 179.3805 -179.9986 1.4108 -0.5408 -179.1314 0.9487 179.8926 -178.4795 0.4643 -179.187 1.0982 -0.5182 179.767 -0.67 179.0407 -179.6145 0.0963 -178.0679 1.6515 0.1208 179.8402 178.6097 -1.2364 0.4622 -179.384 -0.6866 179.7296 179.5977 0.0139 -0.4875 179.8703 179.3581 -0.2841 0.6621 -179.4105 -179.7568 0.1707 -0.0691 -179.9968 179.5709 -0.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2913.2763970578 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= 746 RedAO= T EigKep= 1.22D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 8.57D-07 NBFU= 743 Berny optimization. local minimum Step number 66 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00150 0.00219 0.00338 0.00398 0.00556 0.01366 0.01747 0.01903 0.01992 0.02020 0.02164 0.02187 0.02225 0.02243 0.02253 0.02258 0.02264 0.02267 0.02278 0.02285 0.02287 0.02297 0.02333 0.02354 0.02458 0.02507 0.02858 0.02966 0.03238 0.03324 0.03804 0.03931 0.04910 0.05322 0.05553 0.05603 0.05856 0.05935 0.06800 0.07187 0.08060 0.08501 0.09037 0.09727 0.10323 0.11539 0.13149 0.13737 0.15333 0.15649 0.15764 0.15897 0.15976 0.15996 0.16002 0.16004 0.16010 0.16013 0.16023 0.16038 0.16052 0.16060 0.16086 0.16234 0.16403 0.17560 0.19010 0.20986 0.21550 0.21981 0.22126 0.22338 0.23018 0.23305 0.23484 0.23866 0.24000 0.24362 0.24797 0.25338 0.25577 0.26536 0.27410 0.28002 0.30618 0.31011 0.31408 0.31469 0.32758 0.33799 0.34173 0.34463 0.34647 0.34686 0.34706 0.34722 0.34849 0.34927 0.35038 0.35337 0.35426 0.35613 0.35662 0.35742 0.35761 0.35773 0.35775 0.35792 0.35809 0.35954 0.36213 0.36463 0.37613 0.40566 0.42519 0.43209 0.43340 0.43507 0.43923 0.46491 0.47258 0.47726 0.47864 0.48061 0.48186 0.48607 0.50347 0.52438 0.54387 0.60430 0.61788 1.05515 1.35739 2.67368 -1.73776663e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 3.29049 3.30624 2.58181 2.72876 2.27863 2.59705 2.62115 2.17718 2.86499 2.89412 2.86761 2.86907 2.88762 2.78423 2.04541 2.79923 2.04769 2.06866 2.06704 2.05729 2.06755 2.06670 2.06201 2.51783 2.04831 2.87225 2.77583 2.06566 2.63466 2.63198 2.63282 2.04484 2.63500 2.04810 2.63742 2.62692 2.04779 2.04632 2.63554 2.62897 2.63212 2.04699 2.63334 2.04665 2.63507 2.04768 2.63321 2.04836 2.04580 2.02335 2.10172 2.05485 2.08846 2.10345 2.02301 1.97557 2.14249 1.99041 2.08312 1.99377 2.00801 2.16375 2.00266 2.14090 2.04497 1.92888 1.92695 1.90965 1.96507 1.88158 1.89131 1.88701 1.92102 1.92025 1.97061 1.88533 1.88292 1.88121 2.18465 2.06705 2.03149 2.14348 1.96630 2.17341 1.99366 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0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00015 0.00016 0.00015 -0.00023 -0.00023 0.00031 0.00027 -0.00002 -0.00005 0.00002 -0.00001 -0.00015 -0.00011 -0.00012 -0.00009 0.00025 0.00026 0.00025 0.00027 0.00028 0.00027 0.00024 0.00024 0.00024 0.00015 0.00016 0.00014 0.00019 0.00019 0.00018 0.00022 0.00022 0.00021 0.00006 0.00009 0.00005 0.00008 -0.00064 -0.00065 -0.00065 -0.00067 -0.00063 -0.00064 0.00022 0.00028 0.00018 0.00024 0.00017 0.00023 0.00003 -0.00015 0.00004 -0.00014 0.00012 0.00005 0.00011 0.00005 0.00009 0.00003 -0.00012 -0.00007 -0.00005 -0.00001 0.00008 0.00007 0.00001 0.00001 0.00005 0.00005 0.00000 0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00000 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 3.29050 3.30623 2.58179 2.72878 2.27863 2.59705 2.62115 2.17718 2.86499 2.89412 2.86760 2.86909 2.88760 2.78425 2.04541 2.79923 2.04769 2.06866 2.06704 2.05729 2.06755 2.06670 2.06200 2.51783 2.04831 2.87224 2.77583 2.06566 2.63466 2.63198 2.63282 2.04484 2.63500 2.04810 2.63741 2.62693 2.04779 2.04632 2.63554 2.62896 2.63211 2.04699 2.63335 2.04665 2.63508 2.04767 2.63321 2.04836 2.04581 2.02334 2.10160 2.05493 2.08841 2.10345 2.02298 1.97558 2.14245 1.99046 2.08312 1.99381 2.00799 2.16372 2.00271 2.14084 2.04501 1.92888 1.92696 1.90964 1.96507 1.88158 1.89131 1.88702 1.92101 1.92025 1.97062 1.88533 1.88292 1.88121 2.18460 2.06707 2.03151 2.14349 1.96628 2.17341 1.99367 2.16448 2.12503 1.95150 1.84265 1.90562 1.95505 1.91028 1.89677 2.08437 2.09069 2.10806 2.08012 2.10313 2.09983 2.08331 2.09966 2.10015 2.14328 2.03410 2.10461 2.10342 2.09203 2.08755 2.08649 2.07344 2.12323 2.12524 2.04357 2.11211 2.07850 2.09219 2.11249 2.08219 2.07653 2.12445 2.10360 2.08740 2.09218 2.10119 2.08595 2.09602 2.08875 2.09405 2.10032 3.16347 3.15402 0.03374 -3.10814 1.43986 -2.71306 -0.67665 -0.55769 2.63620 -0.84519 2.36799 -2.46348 0.10147 0.05394 2.61889 0.07683 2.53582 -2.41228 0.04671 -2.64630 1.56878 -0.52997 -1.42471 2.79036 0.69161 1.08067 -0.98744 -3.08619 -1.45430 2.75326 0.65083 -2.65732 1.55024 -0.55218 1.08960 -0.98603 -3.08845 2.33324 -0.15984 -0.14173 -2.63481 2.25682 -0.88437 -2.77271 0.36928 -0.30289 2.83910 -0.98514 2.15617 0.28413 -2.85776 2.81465 -0.32724 -0.00965 3.12663 3.13155 -0.01535 0.66227 -2.49186 -1.40214 1.72691 2.77607 -0.37806 -3.13873 -0.01283 0.01552 3.14143 -3.12151 0.03258 0.00737 -3.12172 -3.11411 -0.02686 0.04315 3.13039 -0.01934 -3.14001 3.10975 -0.01092 3.10570 -0.04372 0.01516 -3.13425 0.00819 -3.12535 3.12892 -0.00463 -3.07114 0.06801 -0.00392 3.13524 3.06793 -0.06811 -0.00266 -3.13869 0.00775 -3.13774 -3.13137 0.00632 0.00548 3.14017 3.14136 -0.00714 -0.00499 -3.13472 3.14051 0.01079 -0.00170 3.12797 -3.13635 -0.00667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.001452 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.514742e-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 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7413 1.7496 1.3662 1.444 1.2058 1.3743 1.3871 1.1521 1.5161 1.5315 1.5175 1.5182 1.5281 1.4733 1.0824 1.4813 1.0836 1.0947 1.0938 1.0887 1.0941 1.0937 1.0912 1.3324 1.0839 1.5199 1.4689 1.0931 1.3942 1.3928 1.3932 1.0821 1.3944 1.0838 1.3957 1.3901 1.0836 1.0829 1.3947 1.3912 1.3929 1.0832 1.3935 1.083 1.3944 1.0836 1.3934 1.0839 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.9292 120.4195 117.7344 119.66 120.5189 115.9097 113.192 122.7557 114.042 119.3541 114.2346 115.0506 123.9738 114.744 122.6648 117.1682 110.5167 110.4063 109.4151 112.5903 107.8064 108.3642 108.1179 110.0663 110.0221 112.9078 108.0212 107.8835 107.7855 125.171 118.4331 116.3959 122.8122 112.6605 124.5273 114.2285 124.0176 121.7534 111.8126 105.5763 109.1855 112.0156 109.4506 108.6768 119.4251 119.7871 120.7838 119.1821 120.4996 120.3121 119.3642 120.3022 120.3296 122.8033 116.5439 120.5844 120.5171 119.8642 119.6079 119.5476 118.7985 121.6523 121.7683 117.0876 121.0143 119.0895 119.874 121.0364 119.3011 118.976 121.7221 120.5275 119.5989 119.8732 120.3893 119.5165 120.093 119.6767 119.9811 120.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 15 10 -1 181.2522 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 1.9349 -178.0847 82.4893 -155.4561 -38.7775 -31.9401 151.0563 -48.4436 135.6599 -141.146 5.8167 3.0896 150.0523 4.4104 145.2981 -138.2067 2.6811 -151.6362 89.8696 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0598012931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.1820672 0.1361966 0.0925742 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= 770 770 770 770 770 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= 746 RedAO= T EigKep= 1.17D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.03D-07 NBFU= 745 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= 764 764 764 764 764 MxSgAt= 47 MxSgA2= 47. 1 7.66414606e-01 1.04294590e+00 1.84677803e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 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 1 0.001769648 0.001554265 -0.014285852 -0.012739318 -0.003674323 0.004783917 -0.009331353 -0.004857091 -0.009390041 0.008768229 0.005313680 0.012310358 0.001942091 -0.012271011 0.000928996 0.004516832 0.004787132 -0.004437928 -0.000277287 0.005257028 -0.005083723 -0.002395027 -0.007619321 -0.001706099 0.002657736 0.000089528 0.008238346 0.002901878 -0.000084843 -0.003492439 -0.002739887 0.003448975 0.000806060 0.002364649 -0.000822776 0.004678951 -0.010815365 0.003026911 -0.000713562 0.004650100 0.000063395 0.004502939 0.010793204 -0.002154310 0.000121773 0.000084849 0.000239781 0.001033192 -0.000893493 -0.001320374 0.003321962 -0.004327372 0.002443831 0.003343697 0.004873895 0.002930468 -0.001290371 0.005304000 0.003551107 -0.002352563 0.004236661 -0.002106457 -0.002175163 0.001567707 -0.005195311 -0.001239624 -0.006331516 0.003192890 0.001229981 0.001367213 -0.003053806 0.004088258 0.001346013 0.000736190 -0.005164473 -0.002714759 -0.000756735 0.004694833 -0.002508843 0.002684635 -0.003997091 -0.005152570 0.001915255 0.000265557 0.001066203 0.000662942 0.000351967 0.001199008 -0.000400787 0.000065201 0.001045143 0.001645648 0.000671865 -0.001457902 0.000423060 -0.001426446 0.000994373 -0.001879519 0.001616099 -0.000973711 -0.000225665 -0.001738036 0.001308513 0.001606311 0.000025855 -0.000808511 -0.000711522 0.001070823 -0.000270815 0.000059793 0.000750837 -0.001811504 0.001302812 0.000380533 0.000174900 0.000265780 -0.000760157 0.000278223 0.000965001 -0.000069535 0.001269624 -0.000579408 -0.000687361 -0.001288032 -0.000886486 0.000146375 0.001497403 -0.000450756 -0.000108640 0.001516023 -0.000165515 0.000204424 -0.000784369 -0.000302651 0.001324545 -0.000632655 0.000734086 -0.000923383 -0.001239829 0.000618164 0.000085146 0.014285852 0.003837314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94539703643 -2050.94541083727 -0.000013800834 -2050.94541080133 0.000000035934 -2050.94541103746 -0.000000236123 -2050.94541105918 -0.000000021726 -2050.94541106222 -0.000000003040 -2050.94541106358 -0.000000001361 -2050.94541106354 0.000000000045 -2050.94541106350 0.000000000033 -2050.94541106309 0.000000000414 -2050.94541106 10 2.044049413405e+03 -1.063879856361e+04 3.633687709965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT810861.500S 2024-09-21T20:24:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H 0.121520 0.406969 0.161017 -0.194889 0.007530 -0.219369 0.542710 0.159930 -0.006026 -0.572204 -0.439506 -1.094438 -0.202550 -0.269804 0.218520 0.468172 -0.518969 0.118373 -0.397262 -0.183950 -0.244519 -0.191468 -0.288868 -0.151729 -0.193967 -0.120696 0.455656 -0.363128 0.204964 0.174681 0.160923 0.152992 0.160262 0.161892 0.159538 0.142781 0.161290 0.248777 0.173303 0.146669 0.133913 0.130916 0.128405 0.134925 0.130453 0.137217 0.149046 -0.00000 -101.58004 -101.57886 -19.19977 -19.17636 -19.13708 -14.33214 -10.33015 -10.30095 -10.30015 -10.25698 -10.24750 -10.22762 -10.22710 -10.21796 -10.21742 -10.21532 -10.21513 -10.19697 -10.19539 -10.19387 -10.19166 -10.18789 -10.18717 -10.18701 -10.18652 -10.18444 -10.18052 -10.17960 -9.49457 -9.49349 -7.25947 -7.25838 -7.24917 -7.24894 -7.24808 -7.24782 -1.14006 -1.09649 -1.05307 -0.93510 -0.93057 -0.91212 -0.88839 -0.86833 -0.85193 -0.82364 -0.78807 -0.78057 -0.76700 -0.76304 -0.75268 -0.73858 -0.71581 -0.68321 -0.65794 -0.63913 -0.62540 -0.61247 -0.60449 -0.59577 -0.57660 -0.56877 -0.55364 -0.52862 -0.52228 -0.51261 -0.50654 -0.50034 -0.49859 -0.49137 -0.48595 -0.47887 -0.46671 -0.46142 -0.45689 -0.45463 -0.44243 -0.43956 -0.43268 -0.42478 -0.42178 -0.41748 -0.41559 -0.40712 -0.40609 -0.39952 -0.39615 -0.38644 -0.38151 -0.37857 -0.37362 -0.37078 -0.36289 -0.35861 -0.35659 -0.35565 -0.34768 -0.34626 -0.34134 -0.33680 -0.32971 -0.31470 -0.30576 -0.27936 -0.27043 -0.26764 -0.25690 -0.23868 -0.04919 -0.04313 -0.03473 -0.02717 -0.02402 -0.02153 -0.01326 -0.01166 -0.00309 -0.00019 0.00478 0.00901 0.01103 0.01648 0.01732 0.02210 0.02310 0.02854 0.03428 0.03698 0.03832 0.04182 0.04511 0.04746 0.04887 0.05447 0.06024 0.06353 0.06489 0.07001 0.07103 0.07612 0.07762 0.07985 0.08482 0.08946 0.09054 0.09391 0.09586 0.09940 0.10088 0.10311 0.10617 0.10799 0.11091 0.11482 0.11573 0.11857 0.11968 0.12237 0.12505 0.12824 0.13161 0.13408 0.13650 0.13777 0.14176 0.14447 0.14514 0.14637 0.15024 0.15125 0.15422 0.15848 0.15959 0.16180 0.16351 0.16501 0.17180 0.17315 0.17374 0.17595 0.17971 0.18250 0.18713 0.18759 0.18829 0.19170 0.19433 0.19534 0.19913 0.20168 0.20337 0.20609 0.20687 0.20951 0.21126 0.21358 0.21505 0.21691 0.21847 0.21948 0.22291 0.22572 0.22749 0.22825 0.23163 0.23550 0.23627 0.23931 0.24002 0.24239 0.24347 0.24627 0.24928 0.25279 0.25499 0.25756 0.25923 0.26132 0.26240 0.26508 0.26581 0.26842 0.27065 0.27456 0.27773 0.27933 0.28170 0.28220 0.28536 0.29017 0.29140 0.29358 0.29883 0.30185 0.30384 0.30444 0.30992 0.31203 0.31360 0.32105 0.32175 0.32282 0.32553 0.32825 0.32999 0.33387 0.34407 0.34524 0.34545 0.34983 0.35071 0.35174 0.35515 0.36065 0.36215 0.37096 0.37323 0.37591 0.38201 0.38337 0.38551 0.39582 0.40428 0.40616 0.40969 0.41088 0.42313 0.43054 0.43660 0.44636 0.45208 0.45684 0.46220 0.46721 0.47633 0.48226 0.48441 0.48748 0.49001 0.49680 0.50821 0.51251 0.51849 0.51993 0.52379 0.53060 0.53693 0.54082 0.55262 0.55409 0.55833 0.56217 0.56437 0.56756 0.57386 0.58062 0.58211 0.59326 0.59616 0.59723 0.60049 0.60218 0.60850 0.61123 0.62060 0.62679 0.63042 0.63329 0.63802 0.65136 0.65386 0.65499 0.65577 0.65876 0.66319 0.66576 0.66942 0.67038 0.67716 0.68169 0.68212 0.69176 0.69313 0.69356 0.69778 0.70118 0.70484 0.70832 0.71439 0.71869 0.72219 0.72493 0.72986 0.73330 0.74055 0.74185 0.74620 0.75075 0.75419 0.75564 0.76132 0.76654 0.76957 0.77291 0.77908 0.78286 0.79096 0.79477 0.80119 0.80338 0.81032 0.81156 0.81767 0.82013 0.82767 0.83157 0.83379 0.83682 0.84124 0.84539 0.85339 0.85889 0.86690 0.87234 0.87551 0.88372 0.88764 0.90055 0.90252 0.90452 0.91561 0.91797 0.92345 0.93084 0.93607 0.93909 0.94224 0.94746 0.95301 0.96101 0.96975 0.97305 0.98249 0.98483 0.98601 0.99017 0.99801 1.00816 1.01051 1.02037 1.02468 1.03280 1.04137 1.04266 1.04703 1.04776 1.05715 1.06071 1.06453 1.07758 1.08778 1.08901 1.09791 1.10116 1.10749 1.11469 1.12772 1.12994 1.13769 1.14274 1.14757 1.17231 1.18038 1.18562 1.19749 1.20358 1.21076 1.22347 1.24079 1.25292 1.26134 1.28146 1.29388 1.29540 1.31148 1.32016 1.32586 1.33690 1.34366 1.35526 1.35868 1.36453 1.36627 1.38386 1.39089 1.40445 1.41507 1.42757 1.44157 1.44605 1.45381 1.46095 1.47606 1.48053 1.48699 1.49508 1.49995 1.50729 1.50993 1.51749 1.52022 1.52749 1.54273 1.54732 1.55299 1.55771 1.56376 1.56690 1.57413 1.58403 1.58842 1.59275 1.59965 1.61194 1.61437 1.62048 1.62640 1.63679 1.64360 1.65133 1.65376 1.66008 1.66367 1.67253 1.67789 1.68281 1.68703 1.70146 1.70700 1.71380 1.71837 1.72393 1.72756 1.73568 1.74281 1.74765 1.75781 1.76082 1.77151 1.78777 1.79102 1.80238 1.80342 1.80926 1.81349 1.82638 1.84261 1.84589 1.84645 1.85513 1.87075 1.87829 1.89194 1.90361 1.90980 1.91283 1.92190 1.93117 1.93533 1.93564 1.94727 1.95250 1.96120 1.96993 1.97571 1.97602 1.98629 1.99123 1.99736 2.00423 2.01107 2.01788 2.02979 2.03281 2.03607 2.04402 2.04832 2.05635 2.08087 2.08556 2.08678 2.08931 2.09169 2.09858 2.10839 2.11305 2.11962 2.14505 2.17006 2.18947 2.19923 2.20680 2.22151 2.22597 2.24345 2.25168 2.26746 2.28292 2.29623 2.30352 2.31755 2.33212 2.33815 2.34069 2.34986 2.36407 2.38251 2.39129 2.40077 2.40646 2.40858 2.42895 2.43885 2.44875 2.46507 2.47079 2.47429 2.49588 2.49705 2.50178 2.51170 2.51793 2.53421 2.54496 2.55931 2.59184 2.60419 2.60932 2.61654 2.62338 2.63358 2.63705 2.64817 2.65866 2.66283 2.67398 2.68162 2.70229 2.70589 2.71128 2.71827 2.72547 2.73224 2.74045 2.74777 2.75306 2.76110 2.76424 2.77397 2.77816 2.78444 2.78753 2.78979 2.79720 2.80262 2.81505 2.81735 2.82127 2.83503 2.84168 2.84646 2.86054 2.86497 2.87231 2.88196 2.89132 2.89871 2.90996 2.91404 2.92933 2.93321 2.94317 2.94780 2.96409 2.97596 2.98385 2.98981 2.99621 3.01176 3.02570 3.04092 3.04548 3.07344 3.08178 3.09401 3.10181 3.11255 3.11759 3.14082 3.14532 3.15723 3.16491 3.17649 3.17828 3.18823 3.20322 3.20822 3.24103 3.25562 3.27265 3.30628 3.33973 3.35973 3.36242 3.37950 3.38913 3.39639 3.40354 3.45137 3.46022 3.52503 3.54075 3.55042 3.56974 3.58517 3.61219 3.64498 3.65080 3.68535 3.70052 3.71051 3.71971 3.77079 3.78497 3.81007 3.82265 3.83836 3.89833 3.94941 3.97078 3.99030 4.01495 4.02563 4.03574 4.07257 4.09972 4.14020 4.14821 4.15164 4.17094 4.17662 4.21400 4.25024 4.29329 4.32417 4.52270 4.54784 4.63829 4.83880 4.84767 5.11617 5.14271 5.14819 5.24196 5.41222 5.43737 5.64860 5.88277 5.89411 9.79011 9.81948 23.52219 23.59533 23.62008 23.76430 23.78125 23.86074 23.88487 23.93786 23.94906 23.95509 23.96102 23.97475 23.97649 23.99271 24.06337 24.07274 24.08179 24.09609 24.17380 24.17452 24.19261 24.35981 25.93166 25.98630 26.10243 26.14698 26.62529 26.69448 35.88244 49.91614 49.98043 50.02302 215.78806 215.82155 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 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 H 0.188796 0.160286 0.129196 -0.144528 0.054026 -0.215947 0.504164 0.517576 -0.153795 -0.488990 -0.403305 -1.848241 -0.603702 0.498177 0.577417 1.116701 -0.587527 0.809240 -0.318740 -1.487633 -0.311107 -0.165642 -0.736534 0.075728 -0.049086 0.328092 -0.153003 -0.126377 0.189034 0.172446 0.151301 0.151398 0.162605 0.157561 0.158869 0.126529 0.154456 0.196317 0.168345 0.114482 0.135938 0.134881 0.133018 0.130441 0.122547 0.130369 0.144221 -0.00000 6.96386381e-01 -3.11718938e-01 1.06282170e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7700 -0.7923 2.7014 3.3254 -173.5495 -174.5407 -191.8039 -8.2512 -6.9559 -6.9340 6.4152 5.4240 -11.8392 -8.2512 -6.9559 -6.9340 -46.2790 -35.5635 37.5060 43.4554 1.7326 65.1313 66.7688 46.9086 -16.3214 2.2134 -7983.9766 -6200.5023 -1687.7191 -7.4843 -251.5716 -15.4719 -148.2550 -136.5857 -128.0680 -2338.8463 -1754.7856 -1364.9331 -35.7984 -58.0745 -131.3130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9454111 8.15E-9 2.69E-6 1.0374623,7.1363102,-8.1737725,-5.6554118,6.1190342,4.5128121 C01 [X(C22H19Cl2N1O3)] -0.5661739 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Gaussian 16 GINC-HAMILTON13 ALCAMI Optimization Cypermethrin-zeta CONF43 gas EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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Optimization Cypermethrin-zeta CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 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 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7413 1.7496 1.3662 1.444 1.2058 1.3743 1.3871 1.1521 1.5161 1.5315 1.5175 1.5182 1.5281 1.4733 1.0824 1.4813 1.0836 1.0947 1.0938 1.0887 1.0941 1.0937 1.0912 1.3324 1.0839 1.5199 1.4689 1.0931 1.3942 1.3928 1.3932 1.0821 1.3944 1.0838 1.3957 1.3901 1.0836 1.0829 1.3947 1.3912 1.3929 1.0832 1.3935 1.083 1.3944 1.0836 1.3934 1.0839 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.9292 120.4195 117.7344 119.66 120.5189 115.9097 113.192 122.7557 114.042 119.3541 114.2346 115.0506 123.9738 114.744 122.6648 117.1682 110.5167 110.4063 109.4151 112.5903 107.8064 108.3642 108.1179 110.0663 110.0221 112.9078 108.0212 107.8835 107.7855 125.171 118.4331 116.3959 122.8122 112.6605 124.5273 114.2285 124.0176 121.7534 111.8126 105.5763 109.1855 112.0156 109.4506 108.6768 119.4251 119.7871 120.7838 119.1821 120.4996 120.3121 119.3642 120.3022 120.3296 122.8033 116.5439 120.5844 120.5171 119.8642 119.6079 119.5476 118.7985 121.6523 121.7683 117.0876 121.0143 119.0895 119.874 121.0364 119.3011 118.976 121.7221 120.5275 119.5989 119.8732 120.3893 119.5165 120.093 119.6767 119.9811 120.3387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 15 15 10 10 -1 -2 181.2522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7123 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 1.9349 -178.0847 82.4893 -155.4561 -38.7775 -31.9401 151.0563 -48.4436 135.6599 -141.146 5.8167 3.0896 150.0523 4.4104 145.2981 -138.2067 2.6811 -151.6362 89.8696 -30.3798 -81.6456 159.8602 39.6108 61.9043 -56.5899 -176.8393 -83.3342 157.7411 37.2817 -152.264 88.8112 -31.6482 62.417 -56.5077 -176.9671 133.6811 -9.1631 -8.1237 -150.9679 129.343 -50.6334 -158.8272 21.1964 -17.3184 162.7052 -56.4568 123.5233 16.2688 -163.7512 161.2575 -18.7625 -0.555 179.1517 179.4218 -0.8715 37.9384 -142.7762 -80.3433 98.9421 159.0518 -21.6629 -179.8295 -0.7311 0.8925 179.9908 -178.8538 1.8627 0.4217 -178.8619 -178.4281 -1.5419 2.4719 179.358 -1.1096 -179.9092 178.1737 -0.6258 177.9442 -2.5039 0.8697 -179.5784 0.4708 -179.0679 179.2735 -0.2652 -175.9632 3.8984 -0.2263 179.6353 175.7772 -3.9033 -0.1522 -179.8327 0.4472 -179.7772 -179.4127 0.3629 0.3148 179.9193 179.9862 -0.4093 -0.2885 -179.6071 179.9365 0.6179 -0.0973 179.2188 -179.6995 -0.3834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00114 0.00178 0.00206 0.00239 0.00369 0.01201 0.01541 0.01691 0.01724 0.01739 0.01757 0.01796 0.01834 0.01914 0.01977 0.01990 0.02152 0.02217 0.02246 0.02290 0.02312 0.02501 0.02596 0.02623 0.02772 0.02783 0.02866 0.02882 0.02967 0.03078 0.03212 0.03516 0.04316 0.04441 0.04563 0.04617 0.04749 0.05665 0.05812 0.06182 0.06396 0.07107 0.07256 0.07409 0.08393 0.09394 0.10247 0.10798 0.10914 0.11160 0.11285 0.11460 0.11700 0.11827 0.11900 0.12121 0.12218 0.12407 0.12437 0.12630 0.12712 0.13010 0.13895 0.14343 0.15011 0.15795 0.16149 0.16602 0.17673 0.18164 0.18356 0.18398 0.18999 0.19300 0.19372 0.19637 0.19729 0.20213 0.20662 0.21755 0.22018 0.22558 0.23839 0.24464 0.25743 0.25931 0.27024 0.28693 0.29361 0.29696 0.29761 0.30503 0.31570 0.32544 0.32635 0.32915 0.33059 0.33086 0.33375 0.33518 0.33777 0.34323 0.34760 0.35382 0.35461 0.35497 0.35665 0.35697 0.35746 0.35817 0.35895 0.35982 0.36028 0.36059 0.36119 0.36406 0.36608 0.39093 0.39996 0.41226 0.43427 0.43841 0.46205 0.46380 0.46537 0.46725 0.48255 0.50135 0.50980 0.52130 0.62106 0.86193 1.25212 2.48536 Angle between quadratic step and forces= 81.84 degrees. 1 2 0.00094224 0.00000039 0.00000025 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 3.29049 3.30624 2.58181 2.72876 2.27863 2.59705 2.62115 2.17718 2.86499 2.89412 2.86761 2.86907 2.88762 2.78423 2.04541 2.79923 2.04769 2.06866 2.06704 2.05729 2.06755 2.06670 2.06201 2.51783 2.04831 2.87225 2.77583 2.06566 2.63466 2.63198 2.63282 2.04484 2.63500 2.04810 2.63742 2.62692 2.04779 2.04632 2.63554 2.62897 2.63212 2.04699 2.63334 2.04665 2.63507 2.04768 2.63321 2.04836 2.04580 2.02335 2.10172 2.05485 2.08846 2.10345 2.02301 1.97557 2.14249 1.99041 2.08312 1.99377 2.00801 2.16375 2.00266 2.14090 2.04497 1.92888 1.92695 1.90965 1.96507 1.88158 1.89131 1.88701 1.92102 1.92025 1.97061 1.88533 1.88292 1.88121 2.18465 2.06705 2.03149 2.14348 1.96630 2.17341 1.99366 2.16451 2.12500 1.95150 1.84265 1.90565 1.95504 1.91027 1.89677 2.08436 2.09068 2.10808 2.08012 2.10312 2.09984 2.08330 2.09967 2.10015 2.14332 2.03407 2.10459 2.10342 2.09202 2.08755 2.08650 2.07343 2.12323 2.12526 2.04356 2.11210 2.07850 2.09220 2.11248 2.08220 2.07652 2.12445 2.10360 2.08739 2.09218 2.10119 2.08596 2.09602 2.08875 2.09406 2.10031 3.16345 3.15402 0.03377 -3.10816 1.43971 -2.71322 -0.67680 -0.55746 2.63643 -0.84550 2.36771 -2.46346 0.10152 0.05392 2.61891 0.07698 2.53593 -2.41216 0.04679 -2.64655 1.56852 -0.53023 -1.42498 2.79009 0.69134 1.08043 -0.98768 -3.08643 -1.45446 2.75310 0.65069 -2.65751 1.55005 -0.55236 1.08938 -0.98624 -3.08866 2.33318 -0.15993 -0.14179 -2.63489 2.25746 -0.88372 -2.77206 0.36995 -0.30226 2.83974 -0.98536 2.15589 0.28394 -2.85800 2.81447 -0.32747 -0.00969 3.12679 3.13150 -0.01521 0.66215 -2.49192 -1.40225 1.72686 2.77598 -0.37809 -3.13862 -0.01276 0.01558 3.14143 -3.12159 0.03251 0.00736 -3.12173 -3.11416 -0.02691 0.04314 3.13039 -0.01937 -3.14001 3.10972 -0.01092 3.10571 -0.04370 0.01518 -3.13423 0.00822 -3.12532 3.12891 -0.00463 -3.07114 0.06804 -0.00395 3.13523 3.06789 -0.06812 -0.00266 -3.13867 0.00781 -3.13770 -3.13134 0.00633 0.00549 3.14018 3.14135 -0.00714 -0.00504 -3.13473 3.14048 0.01078 -0.00170 3.12796 -3.13635 -0.00669 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 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0.000026 0.000003 0.004120 0.000942 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.311839e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.1748551633 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 -0.0588259851 0.000000 2.931454 0.000000 5.056974 6.635885 0.000000 6.567322 7.316437 2.259638 0.000000 6.105321 7.237152 5.126181 5.954131 0.000000 6.713013 9.104916 3.326499 5.130174 6.151019 0.000000 4.397355 5.229104 3.103634 3.621778 7.344681 5.753171 0.000000 3.164252 4.107074 2.855341 3.745965 6.119178 5.640695 1.516086 0.000000 4.641056 5.253726 2.370704 2.381790 6.243049 5.572219 1.531500 1.528063 0.000000 4.941105 6.373758 3.093248 4.078240 7.833521 4.910846 1.517474 2.596640 2.647375 0.000000 5.152369 5.307043 4.559326 4.602920 8.612102 7.210147 1.518247 2.623296 2.585068 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0.1820672 0.1361966 0.0925742 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= 746 RedAO= T EigKep= 1.17D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.03D-07 NBFU= 745 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= 764 764 764 764 764 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94541106348 -2050.94541106336 0.000000000122 -2050.94541106 2 2.044049413737e+03 -1.063879856246e+04 3.633687708483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 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. 14497 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.30% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.33D+02 5.55D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 6.89D+01 1.31D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.96D+00 1.05D-01. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 9.00D-03 6.61D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.75D-05 3.74D-04. 134 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 4.72D-08 1.22D-05. 56 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 6.25D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 7.32D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 898 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.461 25.792 298.752 -8.488 -11.217 240.932 480.673 46.036 436.023 -25.967 -36.675 425.944 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133081.900S 2024-09-22T01:02:47.000 -101.58004 -101.57886 -19.19977 -19.17636 -19.13708 -14.33214 -10.33015 -10.30095 -10.30015 -10.25698 -10.24750 -10.22762 -10.22710 -10.21796 -10.21742 -10.21532 -10.21513 -10.19697 -10.19539 -10.19387 -10.19166 -10.18789 -10.18717 -10.18701 -10.18652 -10.18444 -10.18052 -10.17960 -9.49457 -9.49349 -7.25947 -7.25838 -7.24917 -7.24894 -7.24808 -7.24782 -1.14006 -1.09649 -1.05307 -0.93510 -0.93057 -0.91212 -0.88839 -0.86833 -0.85193 -0.82364 -0.78807 -0.78057 -0.76700 -0.76304 -0.75268 -0.73858 -0.71581 -0.68321 -0.65794 -0.63913 -0.62540 -0.61247 -0.60449 -0.59577 -0.57660 -0.56877 -0.55364 -0.52862 -0.52228 -0.51261 -0.50654 -0.50034 -0.49859 -0.49137 -0.48595 -0.47887 -0.46671 -0.46142 -0.45689 -0.45463 -0.44243 -0.43956 -0.43268 -0.42478 -0.42178 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2.60419 2.60932 2.61654 2.62338 2.63358 2.63705 2.64817 2.65866 2.66283 2.67398 2.68162 2.70229 2.70589 2.71128 2.71827 2.72547 2.73224 2.74045 2.74777 2.75306 2.76110 2.76424 2.77397 2.77816 2.78444 2.78753 2.78979 2.79720 2.80262 2.81505 2.81735 2.82127 2.83503 2.84168 2.84646 2.86054 2.86497 2.87231 2.88196 2.89132 2.89871 2.90996 2.91404 2.92933 2.93321 2.94317 2.94780 2.96409 2.97596 2.98385 2.98981 2.99621 3.01176 3.02570 3.04092 3.04548 3.07344 3.08178 3.09401 3.10181 3.11255 3.11759 3.14082 3.14532 3.15723 3.16491 3.17649 3.17828 3.18823 3.20322 3.20822 3.24103 3.25562 3.27265 3.30628 3.33973 3.35973 3.36242 3.37950 3.38913 3.39639 3.40354 3.45137 3.46022 3.52503 3.54075 3.55042 3.56974 3.58517 3.61219 3.64498 3.65080 3.68535 3.70052 3.71051 3.71971 3.77079 3.78497 3.81007 3.82265 3.83836 3.89833 3.94941 3.97078 3.99030 4.01495 4.02563 4.03574 4.07257 4.09972 4.14020 4.14821 4.15164 4.17094 4.17662 4.21400 4.25024 4.29329 4.32417 4.52270 4.54784 4.63829 4.83880 4.84767 5.11617 5.14271 5.14819 5.24196 5.41222 5.43737 5.64860 5.88277 5.89411 9.79011 9.81948 23.52219 23.59533 23.62008 23.76430 23.78125 23.86074 23.88487 23.93786 23.94906 23.95509 23.96102 23.97475 23.97649 23.99271 24.06337 24.07274 24.08179 24.09609 24.17380 24.17452 24.19261 24.35981 25.93166 25.98630 26.10243 26.14698 26.62529 26.69448 35.88244 49.91614 49.98043 50.02302 215.78806 215.82155 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 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 H 0.188796 0.160286 0.129196 -0.144528 0.054026 -0.215947 0.504164 0.517576 -0.153795 -0.488990 -0.403304 -1.848241 -0.603702 0.498177 0.577417 1.116701 -0.587527 0.809240 -0.318740 -1.487633 -0.311107 -0.165642 -0.736534 0.075728 -0.049086 0.328093 -0.153003 -0.126377 0.189034 0.172446 0.151301 0.151398 0.162605 0.157561 0.158869 0.126529 0.154456 0.196317 0.168345 0.114482 0.135938 0.134881 0.133018 0.130441 0.122547 0.130369 0.144221 -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 Cl Cl 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 0.188796 0.160286 0.129196 -0.144528 0.054026 -0.215947 0.504164 0.706609 0.018651 -0.023686 0.039654 -1.693785 -0.603702 0.498177 0.773734 1.116701 -0.587527 0.977585 -0.204257 -1.487633 -0.175170 -0.030761 -0.736534 0.208746 0.081355 0.450639 -0.022634 0.017844 0.00000 6.96386111e-01 -3.11718888e-01 1.06282166e+00 3.35461193e+02 2.57916399e+01 2.98751627e+02 -8.48846452e+00 -1.12166348e+01 2.40932313e+02 -2.6162 0.0012 0.0020 0.0028 1.3733 3.0924 8.7637 17.3613 20.8416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6779 17.3546 20.8395 37.7559 46.0682 49.8460 54.6885 67.3165 73.7601 84.9846 86.4296 104.9070 128.8461 154.5066 178.1888 199.6936 212.8578 218.6367 223.1856 236.3452 243.7811 272.8762 299.5428 314.3999 316.2817 329.5889 349.8673 380.3765 399.3593 410.9113 419.9526 423.8166 434.6256 470.5323 474.4850 494.0563 498.2151 542.9088 565.1998 582.3271 591.4525 628.6385 637.4347 652.9795 657.6046 660.8604 705.4133 710.1674 721.1106 756.3849 767.0248 790.1786 801.4444 829.4207 840.5316 852.0439 864.0957 880.1249 901.6068 910.3304 924.0173 932.2982 958.5208 974.8099 981.4831 982.3058 991.0890 998.4768 1005.2698 1007.8046 1015.7002 1017.6538 1022.2840 1041.6250 1045.1261 1079.7686 1101.6653 1110.7038 1112.9683 1136.3323 1153.6887 1166.9757 1189.3462 1192.0982 1195.6430 1227.9574 1241.2945 1260.6239 1270.7558 1289.1338 1307.6960 1310.7406 1321.7502 1330.8712 1349.1973 1353.0658 1365.5880 1376.4991 1418.9905 1432.9151 1451.6084 1476.5044 1487.3775 1488.3560 1494.2069 1512.7457 1515.2355 1516.9400 1521.6824 1628.5702 1629.0177 1639.7414 1645.5638 1674.4089 1784.1315 2358.7519 3023.5798 3027.6333 3066.8518 3078.5773 3085.4718 3105.9866 3136.7029 3165.5547 3170.3896 3171.2743 3173.6281 3175.9712 3184.0667 3185.5092 3189.9198 3194.6129 3199.7769 3200.7426 3201.9412 7.8076 6.3895 6.5375 5.8311 4.7507 7.2982 9.9280 6.8548 9.6983 6.6792 8.3061 6.6275 3.8497 3.4493 3.8336 1.9586 4.8044 2.1327 3.4362 2.3293 2.9043 5.1834 3.4031 6.0521 4.0188 5.6837 9.2310 5.1330 2.9740 4.0327 4.7494 3.1588 5.2403 4.5650 4.2014 3.4099 3.9096 3.9805 5.9184 7.5228 5.5759 6.0395 5.9677 5.5593 5.4649 5.4148 2.2251 1.9539 4.8640 3.0196 4.8512 2.2154 1.6625 4.8041 1.2812 4.5514 3.5359 1.9027 1.5538 1.4885 1.5156 4.0744 2.9570 4.7783 1.4448 1.3637 1.3241 1.7382 1.3252 1.8185 5.6706 5.2463 2.2234 3.2291 2.0497 1.4963 1.5010 1.6237 1.6558 2.1421 2.5824 1.7906 1.1698 1.1721 1.1870 3.0352 2.6171 2.4258 2.3885 2.8282 1.4094 1.7075 2.1746 1.7423 1.9157 2.0182 1.7179 1.4453 1.2829 1.3072 1.9242 2.6201 2.3427 1.0449 1.0492 1.0583 1.1137 2.3202 2.3717 5.6909 5.9582 6.1672 5.9088 7.5928 11.8723 12.6678 1.0387 1.0378 1.0832 1.1012 1.1016 1.1005 1.0972 1.0892 1.0863 1.0875 1.0893 1.0885 1.0864 1.0925 1.0923 1.0938 1.0957 1.0909 1.0976 0.0003 0.0011 0.0017 0.0049 0.0059 0.0107 0.0175 0.0183 0.0311 0.0284 0.0366 0.0430 0.0377 0.0485 0.0717 0.0460 0.1283 0.0601 0.1008 0.0767 0.1017 0.2274 0.1799 0.3525 0.2369 0.3638 0.6657 0.4376 0.2795 0.4012 0.4935 0.3343 0.5832 0.5955 0.5573 0.4904 0.5718 0.6913 1.1139 1.5030 1.1492 1.4062 1.4287 1.3966 1.3924 1.3933 0.6524 0.5806 1.4902 1.0179 1.6816 0.8150 0.6291 1.9472 0.5333 1.9468 1.5555 0.8684 0.7442 0.7267 0.7624 2.0865 1.6007 2.6752 0.8200 0.7753 0.7663 1.0210 0.7890 1.0882 3.4467 3.2011 1.3690 2.0642 1.3191 1.0278 1.0733 1.1802 1.2084 1.6296 2.0251 1.4367 0.9750 0.9814 0.9998 2.6966 2.3758 2.2713 2.2725 2.7692 1.4200 1.7284 2.2384 1.8182 2.0546 2.1770 1.8875 1.6135 1.5220 1.5814 2.3890 3.3654 3.0536 1.3637 1.3802 1.4269 1.5066 3.1457 3.2357 8.8930 9.3157 9.7698 9.4271 12.5423 22.2658 41.5255 5.5947 5.6052 6.0027 6.1491 6.1792 6.2549 6.3601 6.4304 6.4334 6.4439 6.4642 6.4692 6.4895 6.5317 6.5485 6.5770 6.6096 6.5848 6.6302 0.0727 0.3356 0.6898 1.1239 0.3008 0.8845 1.4518 0.5435 1.3394 0.2202 2.9841 3.5603 0.3075 2.1712 0.2165 0.9823 0.8069 0.7618 0.9584 0.2117 0.4151 6.2672 0.6075 2.8913 1.3718 2.2727 1.5338 2.3153 0.7221 0.9851 4.6410 0.9508 5.3822 2.7760 10.8091 18.2391 8.9456 9.0439 10.6943 0.4104 0.8231 1.8719 8.6939 6.1656 4.7081 4.0607 39.6476 23.0972 2.9313 10.7189 8.0125 68.9001 21.8332 22.5725 1.5591 30.8765 52.1047 36.7150 31.5387 5.7021 5.9903 40.7917 6.4842 18.0451 8.6917 0.5282 0.2516 12.4682 2.8507 39.5251 2.3154 1.4204 4.5822 136.7916 10.1500 38.2994 8.5502 3.6645 5.3915 98.4943 31.5551 14.0493 16.0791 18.1412 4.7741 71.9000 111.9011 102.2668 319.8745 132.2481 19.2869 21.5924 10.2399 19.6499 2.8809 14.2832 26.1407 9.6767 9.0835 8.9617 9.5776 37.5941 14.8486 2.2703 7.0243 5.8844 2.5997 157.9615 13.7410 127.2424 13.6978 21.3418 8.2765 15.3229 323.4500 2.2966 14.4468 47.7386 6.5005 8.8419 26.9281 21.9505 6.5096 1.9803 5.6722 3.2199 1.5627 5.5929 2.0861 9.3204 6.2099 7.9144 4.7835 0.7291 4.3392 0.22 -0.13 -0.00 0.01 0.01 0.11 -0.01 0.04 -0.02 -0.02 -0.06 -0.05 -0.06 0.02 0.15 0.01 0.14 -0.04 0.00 0.05 -0.03 -0.02 0.06 0.02 -0.02 0.01 -0.01 0.02 0.09 -0.07 0.00 0.05 -0.05 -0.03 0.05 0.07 -0.02 -0.01 -0.03 0.06 -0.02 0.06 -0.01 0.04 -0.02 -0.02 0.01 0.03 0.00 0.10 -0.03 -0.04 0.03 0.06 -0.02 -0.02 0.04 -0.05 0.01 0.11 -0.03 -0.04 0.08 -0.04 -0.03 0.11 -0.06 0.00 0.02 0.01 0.05 0.00 -0.12 -0.09 -0.09 0.01 0.02 -0.13 -0.12 -0.13 -0.22 -0.05 -0.08 -0.24 -0.01 0.08 0.03 -0.03 -0.03 -0.01 0.03 0.07 -0.11 0.03 0.13 -0.07 0.02 0.10 -0.05 0.01 0.08 -0.05 0.02 0.03 -0.08 -0.01 0.03 -0.03 -0.13 0.11 0.11 -0.01 0.01 -0.06 -0.04 0.05 0.06 -0.01 -0.03 0.01 -0.03 -0.06 0.09 -0.05 -0.04 0.15 0.05 0.12 0.08 -0.17 -0.13 -0.07 0.07 0.06 -0.14 -0.17 -0.20 -0.30 -0.05 -0.10 -0.34 0.04 0.04 0.08 -0.03 0.01 0.14 -0.04 -0.04 0.03 0.03 -0.10 0.03 0.02 -0.01 -0.20 -0.15 -0.13 0.11 0.00 0.02 -0.13 -0.03 0.03 -0.00 0.01 -0.07 -0.04 -0.00 0.11 -0.18 0.04 -0.01 -0.21 -0.04 0.01 0.05 0.00 -0.08 0.01 -0.01 0.02 0.08 -0.04 -0.03 0.08 -0.01 -0.01 0.05 -0.10 -0.09 0.10 -0.01 -0.02 -0.05 0.03 0.03 0.12 0.02 0.01 -0.08 0.06 0.06 0.09 0.06 0.05 -0.02 0.02 0.00 -0.12 -0.01 0.01 -0.09 0.06 0.02 -0.09 -0.02 0.03 -0.02 0.06 0.04 -0.02 0.02 0.05 0.01 -0.06 0.09 0.04 0.04 -0.15 -0.04 0.03 0.07 -0.25 -0.01 0.18 -0.21 -0.03 0.13 -0.12 0.02 0.07 -0.25 0.07 -0.04 -0.28 0.05 -0.07 -0.18 -0.07 -0.01 0.06 -0.04 -0.01 0.13 -0.03 -0.05 -0.10 0.03 0.05 0.20 0.09 0.09 0.14 0.08 0.07 -0.05 -0.04 -0.00 -0.11 0.09 0.01 -0.12 -0.05 0.04 0.01 0.08 0.05 0.00 0.02 0.06 0.06 -0.11 0.01 0.05 -0.10 0.02 0.04 0.02 -0.04 -0.04 -0.05 -0.07 -0.06 0.01 0.00 -0.06 0.08 0.18 -0.10 0.00 -0.08 0.05 0.00 -0.09 0.02 -0.02 -0.07 0.01 0.03 -0.11 0.06 -0.02 -0.07 0.10 -0.02 -0.06 0.02 -0.02 -0.06 -0.03 -0.07 -0.02 0.04 0.03 0.01 -0.07 0.05 -0.01 0.00 0.06 0.10 -0.08 0.02 0.00 -0.06 0.12 -0.03 0.13 0.05 -0.01 0.01 0.14 -0.04 0.20 0.11 -0.03 0.14 0.01 0.04 -0.07 0.04 0.02 -0.11 -0.03 0.10 -0.05 0.04 0.07 -0.12 -0.03 0.14 -0.06 0.00 0.12 -0.10 0.02 -0.11 -0.00 -0.05 -0.04 0.02 0.02 -0.11 0.07 0.04 -0.12 0.08 0.03 -0.12 0.04 -0.00 -0.09 0.12 -0.03 -0.06 0.12 -0.04 -0.05 0.09 0.00 -0.07 0.01 -0.01 -0.02 -0.13 -0.03 0.02 -0.16 0.15 -0.04 0.19 0.19 -0.06 0.31 0.13 -0.04 0.19 0.08 -0.03 -0.13 -0.05 0.11 -0.02 0.06 0.05 -0.15 -0.06 0.19 -0.05 -0.00 0.15 -0.11 0.13 -0.05 -0.06 0.05 -0.00 -0.01 -0.03 -0.03 -0.06 -0.04 0.16 -0.01 -0.03 -0.04 -0.13 -0.07 0.02 -0.05 -0.02 0.07 0.04 -0.02 0.07 -0.01 -0.04 0.10 -0.01 0.01 0.03 0.05 -0.04 0.10 0.09 -0.02 0.07 -0.01 -0.04 0.08 -0.03 0.04 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9894,.4832,-1.6056;-4.7449,.2965,.7347;1.7354,1.4616,-.0916;2.291,1.7906,2.0738;1.2637,-3.6426,-.1345;3.5414,1.3664,-2.8835;-.5657,3.4353,.5734;-1.031,2.0087,.3566;.0708,2.2964,1.3755;.1998,4.1071,-.5515;-1.4353,4.3974,1.3628;-2.338,1.5165,.8257;1.4671,1.8363,1.1946;-3.2247,.8609,.0779;3.0666,.9595,-.3384;3.1933,-.5097,.0299;3.3177,1.1928,-1.7667;2.1308,-1.3746,-.2283;4.3711,-.9795,.606;2.251,-2.7196,.1145;4.4868,-2.3335,.9182;3.4309,-3.2056,.6799;-.0712,-3.2665,-.1118;-.6063,-2.5212,.9386;-.88,-3.7388,-1.1405;-1.9717,-2.2463,.9471;-2.2458,-3.4632,-1.1154;-2.7954,-2.717,-.0749;-.6784,1.5653,-.5657;-.205,2.2702,2.4231;.8849,4.8607,-.1501;-.5038,4.6154,-1.2172;.777,3.4002,-1.145;-2.1996,4.8328,.7122;-.8253,5.213,1.761;-1.9427,3.92,2.2027;-2.6159,1.6938,1.8583;3.7845,1.5438,.2432;1.2178,-1.0046,-.676;5.1853,-.2969,.8202;5.399,-2.7075,1.368;3.4954,-4.2575,.9289;.0396,-2.1676,1.7331;-.4302,-4.3166,-1.9384;-2.3955,-1.6648,1.7573;-2.879,-3.8284,-1.9158;-3.8544,-2.4928,-.0628; Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9894,.4832,-1.6056;-4.7449,.2965,.7347;1.7354,1.4616,-.0916;2.291,1.7906,2.0738;1.2637,-3.6426,-.1345;3.5414,1.3664,-2.8835;-.5657,3.4353,.5734;-1.031,2.0087,.3566;.0708,2.2964,1.3755;.1998,4.1071,-.5515;-1.4353,4.3974,1.3628;-2.338,1.5165,.8257;1.4671,1.8362,1.1946;-3.2247,.8609,.0779;3.0666,.9595,-.3384;3.1933,-.5097,.0299;3.3177,1.1928,-1.7667;2.1308,-1.3746,-.2283;4.3711,-.9795,.606;2.251,-2.7196,.1145;4.4868,-2.3335,.9182;3.4309,-3.2056,.6799;-.0712,-3.2665,-.1118;-.6063,-2.5212,.9386;-.88,-3.7388,-1.1405;-1.9717,-2.2463,.9471;-2.2458,-3.4632,-1.1154;-2.7954,-2.717,-.0749;-.6784,1.5653,-.5657;-.205,2.2702,2.4231;.8849,4.8607,-.1501;-.5038,4.6154,-1.2172;.777,3.4002,-1.145;-2.1996,4.8328,.7122;-.8253,5.213,1.761;-1.9427,3.92,2.2027;-2.6159,1.6938,1.8583;3.7845,1.5438,.2432;1.2178,-1.0046,-.676;5.1853,-.2969,.8202;5.399,-2.7075,1.368;3.4954,-4.2575,.9289;.0396,-2.1676,1.7331;-.4302,-4.3166,-1.9384;-2.3955,-1.6648,1.7573;-2.879,-3.8284,-1.9158;-3.8544,-2.4928,-.0628; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-zeta CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.1748551633 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 -0.0588259851 0.000000 2.931454 0.000000 5.056974 6.635885 0.000000 6.567322 7.316437 2.259638 0.000000 6.105321 7.237152 5.126181 5.954131 0.000000 6.713013 9.104916 3.326499 5.130174 6.151019 0.000000 4.397355 5.229104 3.103634 3.621778 7.344681 5.753171 0.000000 3.164252 4.107074 2.855341 3.745965 6.119178 5.640695 1.516086 0.000000 4.641056 5.253726 2.370704 2.381790 6.243049 5.572219 1.531500 1.528063 0.000000 4.941105 6.373758 3.093248 4.078240 7.833521 4.910846 1.517474 2.596640 2.647375 0.000000 5.152369 5.307043 4.559326 4.602920 8.612102 7.210147 1.518247 2.623296 2.585068 2.534248 0.000000 2.720854 2.699972 4.175787 4.802177 6.364818 6.953320 2.624199 1.473349 2.590946 3.879225 3.066385 0.000000 5.434336 6.416535 1.366238 1.205797 5.641445 4.599404 2.659917 2.640553 1.481290 3.132386 3.874530 3.836323 0.000000 1.741255 1.749586 4.999206 5.938950 6.361806 7.403073 3.734030 2.491487 3.821630 4.760339 4.166447 1.332379 4.920507 0.000000 6.205451 7.912727 1.443997 2.666625 4.946890 2.620825 4.489360 4.286480 3.701305 4.262795 5.914422 5.556553 2.382650 6.305820 0.000000 6.471953 8.010171 2.454859 3.206721 3.683182 3.482596 5.476157 4.928866 4.408541 5.532986 6.876076 5.944282 3.136836 6.562903 1.519927 0.000000 6.348891 8.489169 2.319901 4.020108 5.501311 1.152116 5.058199 4.907623 4.651231 4.437462 6.531023 6.229956 3.550783 6.805525 1.468909 2.478248 0.000000 5.618218 7.141145 2.866956 3.917158 2.429899 4.068534 5.572164 4.667541 4.504743 5.820885 6.968867 5.425855 3.574207 5.811419 2.517168 1.394203 3.219811 0.000000 7.823503 9.205829 3.659598 3.762246 4.158923 4.285808 6.622937 6.178521 5.460453 6.679314 7.949739 7.161747 4.087539 7.833400 2.520577 1.392782 3.385046 2.423075 0.000000 6.377985 7.643662 4.217996 4.917569 1.374299 5.229633 6.784359 5.760865 5.612898 7.159316 8.111690 6.285698 4.747341 6.542568 3.795604 2.403979 4.470389 1.393231 2.786484 0.000000 8.378362 9.600866 4.795133 4.813023 3.634623 5.388524 7.676330 7.043913 6.414597 7.875317 8.976352 7.836439 5.155780 8.389166 3.800026 2.405986 4.583779 2.790153 1.394382 2.407033 0.000000 7.749219 8.894509 5.025260 5.310774 2.356028 5.797716 7.751491 6.870382 6.484352 8.089038 9.052747 7.456534 5.435239 7.822772 4.303269 2.783383 5.034415 2.422333 2.417699 1.395662 1.390108 0.000000 4.980711 5.937665 5.061580 5.994246 1.387052 6.495939 6.754842 5.382253 5.760095 7.391691 7.922783 5.375369 5.487368 5.197711 5.268447 4.275199 5.840291 2.905434 5.047750 2.396447 4.765173 3.590950 0.000000 4.601982 5.010980 4.733664 5.317353 2.430219 6.850185 5.967779 4.586856 4.884554 6.841375 6.980963 4.394840 4.832360 4.362983 5.218812 4.394190 6.042351 3.188702 5.221280 2.980363 5.096591 4.102910 1.394669 0.000000 4.742436 5.893865 5.914788 7.138675 2.369952 6.974941 7.382608 5.941174 6.607421 7.941700 8.530624 5.797369 6.484008 5.304619 6.188141 5.328114 6.506407 3.935232 6.183693 3.523774 5.917413 4.709743 1.391192 2.424861 0.000000 3.873218 3.768563 5.345114 5.978005 3.686121 7.623620 5.864862 4.397599 4.999177 6.879451 6.678233 3.782528 5.343583 3.461256 6.108541 5.525822 6.868037 4.355677 6.477072 4.329971 6.459185 5.493592 2.402920 1.392860 2.788771 0.000000 4.045680 4.879006 6.415012 7.639129 3.648389 7.742289 7.298228 5.795245 6.689188 7.975520 8.281764 5.345494 6.870687 4.591359 6.956007 6.294365 7.283891 4.929860 7.274303 4.720897 7.123186 5.959348 2.403080 2.791849 1.393503 2.410410 0.000000 3.552780 3.679391 6.163564 7.127881 4.163687 8.044744 6.575906 5.062814 5.954285 7.467742 7.384539 4.352362 6.364962 3.606863 6.924548 6.383409 7.451096 5.108100 7.405477 5.049942 7.359592 6.290820 2.779282 2.420244 2.418280 1.394419 1.393436 0.000000 2.755500 4.453917 2.462107 3.979375 5.574923 4.818570 2.192524 1.082382 2.205523 2.689302 3.508979 2.166283 2.788440 2.719171 3.800486 4.432869 4.189240 4.080244 5.774621 5.234957 6.639444 6.418661 4.890899 4.355146 5.338895 4.299914 5.295730 4.802159 0.000000 5.213095 5.230427 3.277596 2.565568 6.607582 6.558407 2.215602 2.240810 1.083590 3.519415 2.676348 2.769395 2.119789 4.074899 4.477392 5.000396 5.578951 5.076511 5.899423 6.021652 6.743322 6.800239 6.090890 5.032133 7.018734 5.069390 7.039779 6.150006 3.107107 0.000000 6.024165 7.301297 3.504343 4.043379 8.511758 5.170966 2.158582 3.472879 3.092846 1.094687 2.808374 4.745826 3.360739 5.739216 4.473762 5.848260 4.688839 6.359064 6.843484 7.707009 8.116172 8.499219 8.183337 7.609267 8.834381 7.737772 8.945422 8.424482 3.671012 3.810490 0.000000 4.837769 6.359992 4.028270 5.159582 8.514140 5.449413 2.145391 3.090193 3.525595 1.093832 2.751674 4.140168 4.174295 4.814203 5.185093 6.441253 5.159382 6.618075 7.641398 7.947639 8.817782 8.958159 7.970776 7.455770 8.362964 7.343127 8.264925 7.766647 3.123792 4.340603 1.768373 0.000000 4.786117 6.607427 2.405463 3.904376 7.131572 3.847154 2.181089 2.731276 2.840820 1.088671 3.489718 4.139530 2.897594 4.894612 3.442350 4.744043 3.422554 5.046983 5.930022 6.419638 7.134087 7.349175 6.799430 6.427901 7.328763 6.619328 7.499677 7.164364 2.412650 3.869471 1.770447 1.767004 0.000000 4.991438 5.201600 5.243579 5.592428 9.194785 7.609486 2.154532 3.076940 3.468141 2.807229 1.094100 3.321126 4.759944 4.150766 6.621102 7.621766 7.059370 7.626868 8.773164 8.786625 9.803432 9.814269 8.414741 7.528024 8.868215 7.086652 8.495076 7.614088 3.824102 3.670525 3.202865 2.577893 3.789704 0.000000 6.195831 6.370966 4.905298 4.639230 9.294051 7.445510 2.153637 3.504616 3.075399 2.760651 1.093652 4.102150 4.120498 5.247008 6.135648 7.203827 6.765391 7.489525 8.166001 8.666133 9.267106 9.495131 8.716578 7.780918 9.410434 7.590686 9.250374 8.374838 4.329113 3.079520 2.588594 3.054486 3.781319 1.770166 0.000000 5.235418 4.810099 4.983485 4.740780 8.540256 7.903483 2.187562 2.809295 2.715514 3.494343 1.091167 2.798036 4.121245 3.939057 6.349317 7.121876 7.131932 7.108838 8.149706 8.125997 9.060596 9.053614 7.778474 6.698687 8.423901 6.292865 8.100212 7.068536 3.847972 2.406194 3.796761 3.774836 4.344406 1.766612 1.765148 0.000000 3.688263 2.783460 4.773856 4.912595 6.891992 7.778460 2.981118 2.205990 2.795458 4.422597 2.991440 1.083919 4.139052 2.057718 6.136388 6.476519 6.971296 6.024957 7.585033 6.797484 8.218970 7.871219 5.912789 4.759231 6.443472 4.095035 5.964455 4.819181 3.105840 2.542385 5.130154 4.738730 4.841885 3.367563 3.949842 2.351137 0.000000 7.101230 8.634093 2.077841 2.375377 5.778875 3.141163 4.755068 4.839143 3.954725 4.477962 6.053332 6.150173 2.522045 7.044259 1.093100 2.147449 2.093065 3.387324 2.615832 4.532621 3.997795 4.782523 6.175011 6.023768 7.181704 6.927718 7.954843 7.845357 4.535617 4.603837 4.423153 5.473242 3.797118 6.844466 6.084118 6.502732 6.602677 0.000000 4.558262 6.263927 2.586889 4.065284 2.693360 3.986778 4.945147 3.899139 4.052324 5.213614 6.354317 4.610287 3.410558 4.876874 2.718489 2.155476 3.229283 1.082083 3.404077 2.152624 3.872232 3.403037 2.663788 2.869462 3.477328 3.787972 4.270110 4.404412 3.195624 4.727921 5.898262 5.902642 4.451622 6.905145 6.983708 6.521244 5.329242 3.731916 0.000000 8.562575 9.948286 3.978117 3.782280 5.242510 4.380241 6.860298 6.646235 5.761205 6.792056 8.134070 7.738742 4.302912 8.521668 2.722072 2.153545 3.521313 3.404519 1.083807 3.870067 2.155276 3.399742 6.108802 6.205091 7.244184 7.418777 8.306179 8.387406 6.306429 6.181756 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2.974786 4.630803 2.795541 4.524345 3.699681 2.150221 1.083222 3.401705 2.160839 3.874990 3.406969 4.442367 4.497820 7.325189 7.416785 6.310969 7.420398 7.431227 6.419395 4.688017 5.478901 2.923076 5.550766 5.398915 4.117850 0.000000 5.449641 6.858854 6.441194 7.797500 2.564684 6.997403 8.149819 6.755591 7.413903 8.560366 9.372421 6.730946 7.160555 6.219458 6.528830 5.612217 6.665593 4.258919 6.376765 3.735487 6.022464 4.795594 2.137341 3.395852 1.083040 3.871534 2.168392 3.409638 6.045057 7.903176 9.441966 8.961384 7.850893 9.688570 10.230164 9.342259 7.437556 7.541019 3.908808 7.436507 6.892120 4.861574 4.280072 0.000000 4.034289 3.226844 5.500733 5.831295 4.569545 8.122385 5.546269 4.161640 4.681923 6.736597 6.150457 3.315434 5.243519 3.144427 6.412047 5.962721 7.295618 4.951241 6.898042 5.040036 6.965514 6.122259 3.385478 2.145962 3.872353 1.083583 3.392520 2.150286 4.333434 4.552643 7.548644 7.201919 6.644060 6.584076 7.054878 5.620825 3.367343 7.126012 4.405986 7.760025 7.873616 6.489282 2.486605 4.955093 0.000000 4.324126 5.246127 7.252909 8.615039 4.513255 8.315267 8.019226 6.530745 7.552988 8.620447 8.971979 6.031281 7.787900 5.107230 7.795031 7.188362 7.977050 5.828072 8.187783 5.627494 8.032535 6.851278 3.384379 3.875790 2.145960 3.394484 1.083947 2.152037 5.979700 7.947920 9.632457 8.799244 8.137140 9.076541 9.974161 8.824715 6.693825 8.827387 5.127771 9.218971 8.975814 6.993488 4.958917 2.497105 4.290273 0.000000 3.461908 3.034671 6.847192 7.789620 5.246172 8.806128 6.808948 5.330196 6.357072 7.761030 7.440299 4.377556 6.974231 3.415188 7.739164 7.322003 8.241709 6.090994 8.390254 6.112212 8.400226 7.357648 3.861837 3.399106 3.400149 2.150612 2.153513 1.082593 5.177606 6.494900 8.748808 7.942616 7.572887 7.550006 8.478282 7.064712 4.769846 8.645186 5.321405 9.344352 9.365833 7.623419 4.300455 4.309269 2.475141 2.483774 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9763,.5692,-1.7095;4.6389,1.1202,.6412;-1.1738,-1.9443,-.2842;-1.5504,-2.59,1.8482;-2.3154,3.0406,.0696;-2.9822,-2.2105,-3.0634;1.6417,-3.1449,.2298;1.6348,-1.6325,.125;.7006,-2.3244,1.1167;1.0982,-3.9366,-.9452;2.7852,-3.8434,.9437;2.734,-.7932,.6332;-.7733,-2.3109,.9696;3.3554,.16,-.06;-2.6003,-1.8659,-.4936;-3.1697,-.5412,-.0128;-2.7985,-2.0592,-1.9362;-2.4353,.6288,-.2013;-4.4219,-.5065,.596;-2.9605,1.8398,.2446;-4.9463,.7167,1.0121;-4.2199,1.8899,.8439;-.9295,3.0993,.0654;-.1655,2.4823,1.0558;-.3313,3.8753,-.9221;1.2175,2.6475,1.0453;1.0526,4.0387,-.9161;1.8304,3.4262,.0644;1.141,-1.254,-.7607;.9781,-2.2912,2.1636;.691,-4.894,-.6046;1.9098,-4.1491,-1.6471;.3164,-3.4032,-1.4831;3.6322,-3.969,.2626;2.4685,-4.8359,1.2763;3.1375,-3.2952,1.8189;3.0764,-.951,1.6494;-3.0874,-2.6864,.0397;-1.4628,.5965,-.6747;-4.9781,-1.423,.7553;-5.9192,.7529,1.488;-4.6029,2.8476,1.1737;-.6511,1.887,1.8194;-.9565,4.3415,-1.6736;1.8194,2.1689,1.8087;1.5224,4.6415,-1.6847;2.9067,3.5434,.0609; 0.1820672 0.1361966 0.0925742 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= 746 RedAO= T EigKep= 1.17D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.03D-07 NBFU= 745 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= 764 764 764 764 764 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94541106333 -2050.94541106357 -0.000000000244 -2050.94541106 2 2.044049413686e+03 -1.063879856229e+04 3.633687708360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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. PT1303.100S 2024-09-22T01:05:31.000 -101.58004 -101.57886 -19.19977 -19.17636 -19.13708 -14.33214 -10.33015 -10.30095 -10.30015 -10.25698 -10.24750 -10.22762 -10.22710 -10.21796 -10.21742 -10.21532 -10.21513 -10.19697 -10.19539 -10.19387 -10.19166 -10.18789 -10.18717 -10.18701 -10.18652 -10.18444 -10.18052 -10.17960 -9.49457 -9.49349 -7.25947 -7.25838 -7.24917 -7.24894 -7.24808 -7.24782 -1.14006 -1.09649 -1.05307 -0.93510 -0.93057 -0.91212 -0.88839 -0.86833 -0.85193 -0.82364 -0.78807 -0.78057 -0.76700 -0.76304 -0.75268 -0.73858 -0.71581 -0.68321 -0.65794 -0.63913 -0.62540 -0.61247 -0.60449 -0.59577 -0.57660 -0.56877 -0.55364 -0.52862 -0.52228 -0.51261 -0.50654 -0.50034 -0.49859 -0.49137 -0.48595 -0.47887 -0.46671 -0.46142 -0.45689 -0.45463 -0.44243 -0.43956 -0.43268 -0.42478 -0.42178 -0.41748 -0.41559 -0.40712 -0.40609 -0.39952 -0.39615 -0.38644 -0.38151 -0.37857 -0.37362 -0.37078 -0.36289 -0.35861 -0.35659 -0.35565 -0.34768 -0.34626 -0.34134 -0.33680 -0.32971 -0.31470 -0.30576 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0.28170 0.28220 0.28536 0.29017 0.29140 0.29358 0.29883 0.30185 0.30384 0.30444 0.30992 0.31203 0.31360 0.32105 0.32175 0.32282 0.32553 0.32825 0.32999 0.33387 0.34407 0.34524 0.34545 0.34983 0.35071 0.35174 0.35515 0.36065 0.36215 0.37096 0.37323 0.37591 0.38201 0.38337 0.38551 0.39582 0.40428 0.40616 0.40969 0.41088 0.42313 0.43054 0.43660 0.44636 0.45208 0.45684 0.46220 0.46721 0.47633 0.48226 0.48441 0.48748 0.49001 0.49680 0.50821 0.51251 0.51849 0.51993 0.52379 0.53060 0.53693 0.54082 0.55262 0.55409 0.55833 0.56217 0.56437 0.56756 0.57386 0.58062 0.58211 0.59326 0.59616 0.59723 0.60049 0.60218 0.60850 0.61123 0.62060 0.62679 0.63042 0.63329 0.63802 0.65136 0.65386 0.65499 0.65577 0.65876 0.66319 0.66576 0.66942 0.67038 0.67716 0.68169 0.68212 0.69176 0.69313 0.69356 0.69778 0.70118 0.70484 0.70832 0.71439 0.71869 0.72219 0.72493 0.72986 0.73330 0.74055 0.74185 0.74620 0.75075 0.75419 0.75564 0.76132 0.76654 0.76957 0.77291 0.77908 0.78286 0.79096 0.79477 0.80119 0.80338 0.81032 0.81156 0.81767 0.82013 0.82767 0.83157 0.83379 0.83682 0.84124 0.84539 0.85339 0.85889 0.86690 0.87234 0.87551 0.88372 0.88764 0.90055 0.90252 0.90452 0.91561 0.91797 0.92345 0.93084 0.93607 0.93909 0.94224 0.94746 0.95301 0.96101 0.96975 0.97305 0.98249 0.98483 0.98601 0.99017 0.99801 1.00816 1.01051 1.02037 1.02468 1.03280 1.04137 1.04266 1.04703 1.04776 1.05715 1.06071 1.06453 1.07758 1.08778 1.08901 1.09791 1.10116 1.10749 1.11469 1.12772 1.12994 1.13769 1.14274 1.14757 1.17231 1.18038 1.18562 1.19749 1.20358 1.21076 1.22347 1.24079 1.25292 1.26134 1.28146 1.29388 1.29540 1.31148 1.32016 1.32586 1.33690 1.34366 1.35526 1.35868 1.36453 1.36627 1.38386 1.39089 1.40445 1.41507 1.42757 1.44157 1.44605 1.45381 1.46095 1.47606 1.48053 1.48699 1.49508 1.49995 1.50729 1.50993 1.51749 1.52022 1.52749 1.54273 1.54732 1.55299 1.55771 1.56376 1.56690 1.57413 1.58403 1.58842 1.59275 1.59965 1.61194 1.61437 1.62048 1.62640 1.63679 1.64360 1.65133 1.65376 1.66008 1.66367 1.67253 1.67789 1.68281 1.68703 1.70146 1.70700 1.71380 1.71837 1.72393 1.72756 1.73568 1.74281 1.74765 1.75781 1.76082 1.77151 1.78777 1.79102 1.80238 1.80342 1.80926 1.81349 1.82638 1.84261 1.84589 1.84645 1.85513 1.87075 1.87829 1.89194 1.90361 1.90980 1.91283 1.92190 1.93117 1.93533 1.93564 1.94727 1.95250 1.96120 1.96993 1.97571 1.97602 1.98629 1.99123 1.99736 2.00423 2.01107 2.01788 2.02979 2.03281 2.03607 2.04402 2.04832 2.05635 2.08087 2.08556 2.08678 2.08931 2.09169 2.09858 2.10839 2.11305 2.11962 2.14505 2.17006 2.18947 2.19923 2.20680 2.22151 2.22597 2.24345 2.25168 2.26746 2.28292 2.29623 2.30352 2.31755 2.33212 2.33815 2.34069 2.34986 2.36407 2.38251 2.39129 2.40077 2.40646 2.40858 2.42895 2.43885 2.44875 2.46507 2.47079 2.47429 2.49588 2.49705 2.50178 2.51170 2.51793 2.53421 2.54496 2.55931 2.59184 2.60419 2.60932 2.61654 2.62338 2.63358 2.63705 2.64817 2.65866 2.66283 2.67398 2.68162 2.70229 2.70589 2.71128 2.71827 2.72547 2.73224 2.74045 2.74777 2.75306 2.76110 2.76424 2.77397 2.77816 2.78444 2.78753 2.78979 2.79720 2.80262 2.81505 2.81735 2.82127 2.83503 2.84168 2.84646 2.86054 2.86497 2.87231 2.88196 2.89132 2.89871 2.90996 2.91404 2.92933 2.93321 2.94317 2.94780 2.96409 2.97596 2.98385 2.98981 2.99621 3.01176 3.02570 3.04092 3.04548 3.07344 3.08178 3.09401 3.10181 3.11255 3.11759 3.14082 3.14532 3.15723 3.16491 3.17649 3.17828 3.18823 3.20322 3.20822 3.24103 3.25562 3.27265 3.30628 3.33973 3.35973 3.36242 3.37950 3.38913 3.39639 3.40354 3.45137 3.46022 3.52503 3.54075 3.55042 3.56974 3.58517 3.61219 3.64498 3.65080 3.68535 3.70052 3.71051 3.71971 3.77079 3.78497 3.81007 3.82265 3.83836 3.89833 3.94941 3.97078 3.99030 4.01495 4.02563 4.03574 4.07257 4.09972 4.14020 4.14821 4.15164 4.17094 4.17662 4.21400 4.25024 4.29329 4.32417 4.52270 4.54784 4.63829 4.83880 4.84767 5.11617 5.14271 5.14819 5.24196 5.41222 5.43737 5.64860 5.88277 5.89411 9.79011 9.81948 23.52219 23.59533 23.62008 23.76430 23.78125 23.86074 23.88487 23.93786 23.94906 23.95509 23.96102 23.97475 23.97649 23.99271 24.06337 24.07274 24.08179 24.09609 24.17380 24.17452 24.19261 24.35981 25.93166 25.98630 26.10243 26.14698 26.62529 26.69448 35.88244 49.91614 49.98043 50.02302 215.78806 215.82155 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 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 H 0.188796 0.160286 0.129196 -0.144528 0.054026 -0.215947 0.504164 0.517576 -0.153795 -0.488990 -0.403304 -1.848241 -0.603702 0.498177 0.577417 1.116701 -0.587527 0.809240 -0.318740 -1.487633 -0.311107 -0.165642 -0.736534 0.075728 -0.049086 0.328093 -0.153003 -0.126377 0.189034 0.172446 0.151301 0.151398 0.162605 0.157561 0.158869 0.126529 0.154456 0.196317 0.168345 0.114482 0.135938 0.134881 0.133018 0.130441 0.122547 0.130369 0.144221 -0.00000 1.7700 -0.7923 2.7014 3.3254 -173.5495 -174.5407 -191.8039 -8.2512 -6.9559 -6.9340 6.4152 5.4240 -11.8392 -8.2512 -6.9559 -6.9340 -46.2790 -35.5635 37.5060 43.4554 1.7326 65.1313 66.7688 46.9086 -16.3214 2.2134 -7983.9765 -6200.5023 -1687.7191 -7.4844 -251.5716 -15.4719 -148.2549 -136.5857 -128.0680 -2338.8463 -1754.7856 -1364.9331 -35.7984 -58.0745 -131.3130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 ALCAMI 2024-09-22T00:00:00.000 0 Wavefunction Cypermethrin-zeta CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9454111 RMSD=7.870e-10 Dipole=-0.5661736,0.4295889,1.0984594 Quadrupole=1.0374628,7.1363094,-8.1737722,-5.6554136,6.1190354,4.5128116 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.9893694758 0.4832007851 -1.6055540051 0 -4.744936869 0.2965496314 0.7346521202 0 1.7354075722 1.461644323 -0.0915801329 0 2.2910226587 1.7905654394 2.0738453905 0 1.2637163118 -3.6426085315 -0.1345338058 0 3.5414300676 1.3664078507 -2.8834985571 0 -0.5657076091 3.4352704325 0.573408589 0 -1.0309679769 2.0087260909 0.3565691477 0 0.0708014587 2.2964396991 1.3755394021 0 0.1997811194 4.1071166618 -0.5514812464 0 -1.4353497504 4.3973732733 1.3628101548 0 -2.338012913 1.5164968273 0.8257178312 0 1.4671218171 1.8362500856 1.1946151125 0 -3.2246802998 0.8609186239 0.0778727344 0 3.0666147533 0.9595357161 -0.3383603496 0 3.1933337129 -0.5096583196 0.0298635025 0 3.3176777742 1.1928456145 -1.7667252226 0 2.130802146 -1.3746199391 -0.2283398457 0 4.3711208377 -0.979473435 0.6059999956 0 2.2510341763 -2.7196400333 0.1145259405 0 4.4868383019 -2.3335194722 0.9182030376 0 3.4308842205 -3.2056272766 0.6798966311 0 -0.0711787159 -3.2665081295 -0.1117899553 0 -0.606255194 -2.5211875961 0.9385870786 0 -0.8799931112 -3.738758633 -1.140484826 0 -1.971692924 -2.2462936821 0.9470939264 0 -2.2457569675 -3.4632347439 -1.1154341281 0 -2.795354827 -2.7170437031 -0.0748545891 0 -0.6783934152 1.5652764863 -0.5657074325 0 -0.2049918807 2.2702137981 2.4231162131 0 0.8848671382 4.8606998315 -0.1500968784 0 -0.5037669946 4.6153859499 -1.2171766086 0 0.7770380431 3.4002180224 -1.1450081228 0 -2.1996237273 4.83279445 0.7121584193 0 -0.8252523269 5.2130491229 1.7609658678 0 -1.9426559281 3.9199708234 2.2026747988 0 -2.6158867914 1.6937590551 1.8583085221 0 3.7844526824 1.543776017 0.243222649 0 1.2177662698 -1.0046325136 -0.6759771648 0 5.1852635418 -0.2968990989 0.8202477016 0 5.3990134423 -2.7075170598 1.3680271972 0 3.4953568002 -4.2574981189 0.9289049461 0 0.0395800603 -2.1676297501 1.7331077817 0 -0.4301761652 -4.3166230996 -1.9384281165 0 -2.3955446309 -1.6648484856 1.7572937767 0 -2.8789772509 -3.8283654862 -1.915842055 0 -3.8543920982 -2.4927645662 -0.0627722033 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9894,.4832,-1.6056;-4.7449,.2965,.7347;1.7354,1.4616,-.0916;2.291,1.7906,2.0738;1.2637,-3.6426,-.1345;3.5414,1.3664,-2.8835;-.5657,3.4353,.5734;-1.031,2.0087,.3566;.0708,2.2964,1.3755;.1998,4.1071,-.5515;-1.4353,4.3974,1.3628;-2.338,1.5165,.8257;1.4671,1.8362,1.1946;-3.2247,.8609,.0779;3.0666,.9595,-.3384;3.1933,-.5097,.0299;3.3177,1.1928,-1.7667;2.1308,-1.3746,-.2283;4.3711,-.9795,.606;2.251,-2.7196,.1145;4.4868,-2.3335,.9182;3.4309,-3.2056,.6799;-.0712,-3.2665,-.1118;-.6063,-2.5212,.9386;-.88,-3.7388,-1.1405;-1.9717,-2.2463,.9471;-2.2458,-3.4632,-1.1154;-2.7954,-2.717,-.0749;-.6784,1.5653,-.5657;-.205,2.2702,2.4231;.8849,4.8607,-.1501;-.5038,4.6154,-1.2172;.777,3.4002,-1.145;-2.1996,4.8328,.7122;-.8253,5.213,1.761;-1.9427,3.92,2.2027;-2.6159,1.6938,1.8583;3.7845,1.5438,.2432;1.2178,-1.0046,-.676;5.1853,-.2969,.8202;5.399,-2.7075,1.368;3.4954,-4.2575,.9289;.0396,-2.1676,1.7331;-.4302,-4.3166,-1.9384;-2.3955,-1.6648,1.7573;-2.879,-3.8284,-1.9158;-3.8544,-2.4928,-.0628; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-zeta CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2910.1748551633 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 -0.0588259851 0.000000 2.931454 0.000000 5.056974 6.635885 0.000000 6.567322 7.316437 2.259638 0.000000 6.105321 7.237152 5.126181 5.954131 0.000000 6.713013 9.104916 3.326499 5.130174 6.151019 0.000000 4.397355 5.229104 3.103634 3.621778 7.344681 5.753171 0.000000 3.164252 4.107074 2.855341 3.745965 6.119178 5.640695 1.516086 0.000000 4.641056 5.253726 2.370704 2.381790 6.243049 5.572219 1.531500 1.528063 0.000000 4.941105 6.373758 3.093248 4.078240 7.833521 4.910846 1.517474 2.596640 2.647375 0.000000 5.152369 5.307043 4.559326 4.602920 8.612102 7.210147 1.518247 2.623296 2.585068 2.534248 0.000000 2.720854 2.699972 4.175787 4.802177 6.364818 6.953320 2.624199 1.473349 2.590946 3.879225 3.066385 0.000000 5.434336 6.416535 1.366238 1.205797 5.641445 4.599404 2.659917 2.640553 1.481290 3.132386 3.874530 3.836323 0.000000 1.741255 1.749586 4.999206 5.938950 6.361806 7.403073 3.734030 2.491487 3.821630 4.760339 4.166447 1.332379 4.920507 0.000000 6.205451 7.912727 1.443997 2.666625 4.946890 2.620825 4.489360 4.286480 3.701305 4.262795 5.914422 5.556553 2.382650 6.305820 0.000000 6.471953 8.010171 2.454859 3.206721 3.683182 3.482596 5.476157 4.928866 4.408541 5.532986 6.876076 5.944282 3.136836 6.562903 1.519927 0.000000 6.348891 8.489169 2.319901 4.020108 5.501311 1.152116 5.058199 4.907623 4.651231 4.437462 6.531023 6.229956 3.550783 6.805525 1.468909 2.478248 0.000000 5.618218 7.141145 2.866956 3.917158 2.429899 4.068534 5.572164 4.667541 4.504743 5.820885 6.968867 5.425855 3.574207 5.811419 2.517168 1.394203 3.219811 0.000000 7.823503 9.205829 3.659598 3.762246 4.158923 4.285808 6.622937 6.178521 5.460453 6.679314 7.949739 7.161747 4.087539 7.833400 2.520577 1.392782 3.385046 2.423075 0.000000 6.377985 7.643662 4.217996 4.917569 1.374299 5.229633 6.784359 5.760865 5.612898 7.159316 8.111690 6.285698 4.747341 6.542568 3.795604 2.403979 4.470389 1.393231 2.786484 0.000000 8.378362 9.600866 4.795133 4.813023 3.634623 5.388524 7.676330 7.043913 6.414597 7.875317 8.976352 7.836439 5.155780 8.389166 3.800026 2.405986 4.583779 2.790153 1.394382 2.407033 0.000000 7.749219 8.894509 5.025260 5.310774 2.356028 5.797716 7.751491 6.870382 6.484352 8.089038 9.052747 7.456534 5.435239 7.822772 4.303269 2.783383 5.034415 2.422333 2.417699 1.395662 1.390108 0.000000 4.980711 5.937665 5.061580 5.994246 1.387052 6.495939 6.754842 5.382253 5.760095 7.391691 7.922783 5.375369 5.487368 5.197711 5.268447 4.275199 5.840291 2.905434 5.047750 2.396447 4.765173 3.590950 0.000000 4.601982 5.010980 4.733664 5.317353 2.430219 6.850185 5.967779 4.586856 4.884554 6.841375 6.980963 4.394840 4.832360 4.362983 5.218812 4.394190 6.042351 3.188702 5.221280 2.980363 5.096591 4.102910 1.394669 0.000000 4.742436 5.893865 5.914788 7.138675 2.369952 6.974941 7.382608 5.941174 6.607421 7.941700 8.530624 5.797369 6.484008 5.304619 6.188141 5.328114 6.506407 3.935232 6.183693 3.523774 5.917413 4.709743 1.391192 2.424861 0.000000 3.873218 3.768563 5.345114 5.978005 3.686121 7.623620 5.864862 4.397599 4.999177 6.879451 6.678233 3.782528 5.343583 3.461256 6.108541 5.525822 6.868037 4.355677 6.477072 4.329971 6.459185 5.493592 2.402920 1.392860 2.788771 0.000000 4.045680 4.879006 6.415012 7.639129 3.648389 7.742289 7.298228 5.795245 6.689188 7.975520 8.281764 5.345494 6.870687 4.591359 6.956007 6.294365 7.283891 4.929860 7.274303 4.720897 7.123186 5.959348 2.403080 2.791849 1.393503 2.410410 0.000000 3.552780 3.679391 6.163564 7.127881 4.163687 8.044744 6.575906 5.062814 5.954285 7.467742 7.384539 4.352362 6.364962 3.606863 6.924548 6.383409 7.451096 5.108100 7.405477 5.049942 7.359592 6.290820 2.779282 2.420244 2.418280 1.394419 1.393436 0.000000 2.755500 4.453917 2.462107 3.979375 5.574923 4.818570 2.192524 1.082382 2.205523 2.689302 3.508979 2.166283 2.788440 2.719171 3.800486 4.432869 4.189240 4.080244 5.774621 5.234957 6.639444 6.418661 4.890899 4.355146 5.338895 4.299914 5.295730 4.802159 0.000000 5.213095 5.230427 3.277596 2.565568 6.607582 6.558407 2.215602 2.240810 1.083590 3.519415 2.676348 2.769395 2.119789 4.074899 4.477392 5.000396 5.578951 5.076511 5.899423 6.021652 6.743322 6.800239 6.090890 5.032133 7.018734 5.069390 7.039779 6.150006 3.107107 0.000000 6.024165 7.301297 3.504343 4.043379 8.511758 5.170966 2.158582 3.472879 3.092846 1.094687 2.808374 4.745826 3.360739 5.739216 4.473762 5.848260 4.688839 6.359064 6.843484 7.707009 8.116172 8.499219 8.183337 7.609267 8.834381 7.737772 8.945422 8.424482 3.671012 3.810490 0.000000 4.837769 6.359992 4.028270 5.159582 8.514140 5.449413 2.145391 3.090193 3.525595 1.093832 2.751674 4.140168 4.174295 4.814203 5.185093 6.441253 5.159382 6.618075 7.641398 7.947639 8.817782 8.958159 7.970776 7.455770 8.362964 7.343127 8.264925 7.766647 3.123792 4.340603 1.768373 0.000000 4.786117 6.607427 2.405463 3.904376 7.131572 3.847154 2.181089 2.731276 2.840820 1.088671 3.489718 4.139530 2.897594 4.894612 3.442350 4.744043 3.422554 5.046983 5.930022 6.419638 7.134087 7.349175 6.799430 6.427901 7.328763 6.619328 7.499677 7.164364 2.412650 3.869471 1.770447 1.767004 0.000000 4.991438 5.201600 5.243579 5.592428 9.194785 7.609486 2.154532 3.076940 3.468141 2.807229 1.094100 3.321126 4.759944 4.150766 6.621102 7.621766 7.059370 7.626868 8.773164 8.786625 9.803432 9.814269 8.414741 7.528024 8.868215 7.086652 8.495076 7.614088 3.824102 3.670525 3.202865 2.577893 3.789704 0.000000 6.195831 6.370966 4.905298 4.639230 9.294051 7.445510 2.153637 3.504616 3.075399 2.760651 1.093652 4.102150 4.120498 5.247008 6.135648 7.203827 6.765391 7.489525 8.166001 8.666133 9.267106 9.495131 8.716578 7.780918 9.410434 7.590686 9.250374 8.374838 4.329113 3.079520 2.588594 3.054486 3.781319 1.770166 0.000000 5.235418 4.810099 4.983485 4.740780 8.540256 7.903483 2.187562 2.809295 2.715514 3.494343 1.091167 2.798036 4.121245 3.939057 6.349317 7.121876 7.131932 7.108838 8.149706 8.125997 9.060596 9.053614 7.778474 6.698687 8.423901 6.292865 8.100212 7.068536 3.847972 2.406194 3.796761 3.774836 4.344406 1.766612 1.765148 0.000000 3.688263 2.783460 4.773856 4.912595 6.891992 7.778460 2.981118 2.205990 2.795458 4.422597 2.991440 1.083919 4.139052 2.057718 6.136388 6.476519 6.971296 6.024957 7.585033 6.797484 8.218970 7.871219 5.912789 4.759231 6.443472 4.095035 5.964455 4.819181 3.105840 2.542385 5.130154 4.738730 4.841885 3.367563 3.949842 2.351137 0.000000 7.101230 8.634093 2.077841 2.375377 5.778875 3.141163 4.755068 4.839143 3.954725 4.477962 6.053332 6.150173 2.522045 7.044259 1.093100 2.147449 2.093065 3.387324 2.615832 4.532621 3.997795 4.782523 6.175011 6.023768 7.181704 6.927718 7.954843 7.845357 4.535617 4.603837 4.423153 5.473242 3.797118 6.844466 6.084118 6.502732 6.602677 0.000000 4.558262 6.263927 2.586889 4.065284 2.693360 3.986778 4.945147 3.899139 4.052324 5.213614 6.354317 4.610287 3.410558 4.876874 2.718489 2.155476 3.229283 1.082083 3.404077 2.152624 3.872232 3.403037 2.663788 2.869462 3.477328 3.787972 4.270110 4.404412 3.195624 4.727921 5.898262 5.902642 4.451622 6.905145 6.983708 6.521244 5.329242 3.731916 0.000000 8.562575 9.948286 3.978117 3.782280 5.242510 4.380241 6.860298 6.646235 5.761205 6.792056 8.134070 7.738742 4.302912 8.521668 2.722072 2.153545 3.521313 3.404519 1.083807 3.870067 2.155276 3.399742 6.108802 6.205091 7.244184 7.418777 8.306179 8.387406 6.306429 6.181756 6.784969 7.787600 6.079750 8.992330 8.207971 8.396448 8.117773 2.383970 4.298908 0.000000 9.454514 10.598363 5.738847 5.512761 4.498085 6.174379 8.599021 8.038076 7.309547 8.783835 9.858398 8.831646 6.011295 9.421588 4.668953 3.389143 5.419544 3.873785 2.150205 3.388390 1.083642 2.143635 5.694325 6.023486 6.839738 7.397109 8.073488 8.320437 7.676651 7.569405 8.942043 9.754538 8.061168 10.725006 10.081233 9.925741 9.156977 4.684601 4.955865 2.481296 0.000000 8.423146 9.416981 6.070206 6.272191 2.547393 6.794473 8.706165 7.751177 7.408182 9.111484 9.970303 8.208402 6.427916 8.490073 5.385835 3.865979 6.083111 3.392965 3.408325 2.139289 2.164450 1.082864 3.845164 4.453997 4.867767 5.825282 6.145776 6.553899 7.318385 7.650900 9.545702 9.966280 8.386357 10.729082 10.442761 9.902801 8.580708 5.848805 4.283013 4.307428 2.493828 0.000000 5.229541 5.473636 4.401925 4.566443 2.676221 6.787152 5.753587 4.525802 4.478476 6.679630 6.738828 4.477621 4.284729 4.750506 4.820071 3.949186 5.855557 2.974786 4.630803 2.795541 4.524345 3.699681 2.150221 1.083222 3.401705 2.160839 3.874990 3.406969 4.442367 4.497820 7.325189 7.416785 6.310969 7.420398 7.431227 6.419395 4.688017 5.478901 2.923076 5.550766 5.398915 4.117850 0.000000 5.449641 6.858854 6.441194 7.797500 2.564684 6.997403 8.149819 6.755591 7.413903 8.560366 9.372421 6.730946 7.160555 6.219458 6.528830 5.612217 6.665593 4.258919 6.376765 3.735487 6.022464 4.795594 2.137341 3.395852 1.083040 3.871534 2.168392 3.409638 6.045057 7.903176 9.441966 8.961384 7.850893 9.688570 10.230164 9.342259 7.437556 7.541019 3.908808 7.436507 6.892120 4.861574 4.280072 0.000000 4.034289 3.226844 5.500733 5.831295 4.569545 8.122385 5.546269 4.161640 4.681923 6.736597 6.150457 3.315434 5.243519 3.144427 6.412047 5.962721 7.295618 4.951241 6.898042 5.040036 6.965514 6.122259 3.385478 2.145962 3.872353 1.083583 3.392520 2.150286 4.333434 4.552643 7.548644 7.201919 6.644060 6.584076 7.054878 5.620825 3.367343 7.126012 4.405986 7.760025 7.873616 6.489282 2.486605 4.955093 0.000000 4.324126 5.246127 7.252909 8.615039 4.513255 8.315267 8.019226 6.530745 7.552988 8.620447 8.971979 6.031281 7.787900 5.107230 7.795031 7.188362 7.977050 5.828072 8.187783 5.627494 8.032535 6.851278 3.384379 3.875790 2.145960 3.394484 1.083947 2.152037 5.979700 7.947920 9.632457 8.799244 8.137140 9.076541 9.974161 8.824715 6.693825 8.827387 5.127771 9.218971 8.975814 6.993488 4.958917 2.497105 4.290273 0.000000 3.461908 3.034671 6.847192 7.789620 5.246172 8.806128 6.808948 5.330196 6.357072 7.761030 7.440299 4.377556 6.974231 3.415188 7.739164 7.322003 8.241709 6.090994 8.390254 6.112212 8.400226 7.357648 3.861837 3.399106 3.400149 2.150612 2.153513 1.082593 5.177606 6.494900 8.748808 7.942616 7.572887 7.550006 8.478282 7.064712 4.769846 8.645186 5.321405 9.344352 9.365833 7.623419 4.300455 4.309269 2.475141 2.483774 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9763,.5692,-1.7095;4.6389,1.1202,.6412;-1.1738,-1.9443,-.2842;-1.5504,-2.59,1.8482;-2.3154,3.0406,.0696;-2.9822,-2.2105,-3.0634;1.6417,-3.1449,.2298;1.6348,-1.6325,.125;.7006,-2.3244,1.1167;1.0982,-3.9366,-.9452;2.7852,-3.8434,.9437;2.734,-.7932,.6332;-.7733,-2.3109,.9696;3.3554,.16,-.06;-2.6003,-1.8659,-.4936;-3.1697,-.5412,-.0128;-2.7985,-2.0592,-1.9362;-2.4353,.6288,-.2013;-4.4219,-.5065,.596;-2.9605,1.8398,.2446;-4.9463,.7167,1.0121;-4.2199,1.8899,.8439;-.9295,3.0993,.0654;-.1655,2.4823,1.0558;-.3313,3.8753,-.9221;1.2175,2.6475,1.0453;1.0526,4.0387,-.9161;1.8304,3.4262,.0644;1.141,-1.254,-.7607;.9781,-2.2912,2.1636;.691,-4.894,-.6046;1.9098,-4.1491,-1.6471;.3164,-3.4032,-1.4831;3.6322,-3.969,.2626;2.4685,-4.8359,1.2763;3.1375,-3.2952,1.8189;3.0764,-.951,1.6494;-3.0874,-2.6864,.0397;-1.4628,.5965,-.6747;-4.9781,-1.423,.7553;-5.9192,.7529,1.488;-4.6029,2.8476,1.1737;-.6511,1.887,1.8194;-.9565,4.3415,-1.6736;1.8194,2.1689,1.8087;1.5224,4.6415,-1.6847;2.9067,3.5434,.0609; 0.1820672 0.1361966 0.0925742 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= 746 RedAO= T EigKep= 1.17D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.03D-07 NBFU= 745 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= 764 764 764 764 764 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94541106332 -2050.94541106296 0.000000000359 -2050.94541106 2 2.044049413686e+03 -1.063879856229e+04 3.633687708360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.4833 276.55 0.0289 0.000 104 111 -0.10143 108 109 0.67858 -2050.78065219 2 Singlet-A 4.7842 259.15 0.0066 0.000 108 110 0.70016 3 Singlet-A 4.9350 251.23 0.0947 0.000 108 111 0.67447 4 Singlet-A 5.0488 245.57 0.0274 0.000 104 111 0.12453 105 115 0.12660 106 109 -0.15051 106 111 0.13283 106 115 0.11186 108 112 0.39616 108 113 -0.34279 108 114 0.28400 5 Singlet-A 5.1342 241.49 0.0464 0.000 107 109 0.48569 107 110 -0.34787 107 111 -0.11103 107 112 0.25139 108 112 0.13601 6 Singlet-A 5.1981 238.52 0.0349 0.000 107 109 0.49407 107 110 0.35362 107 111 0.10902 107 112 -0.19136 108 112 -0.10118 108 113 -0.11818 108 114 0.10134 7 Singlet-A 5.2420 236.52 0.0066 0.000 107 110 0.19975 108 112 0.52215 108 113 0.25944 108 114 -0.28476 8 Singlet-A 5.2574 235.83 0.0118 0.000 104 111 -0.16625 105 109 -0.25177 105 111 0.13700 106 109 0.52999 108 113 -0.24100 9 Singlet-A 5.3133 233.35 0.0102 0.000 106 109 0.16864 107 111 0.10822 107 112 0.19343 107 113 0.26542 107 114 0.12971 108 113 0.32582 108 114 0.41189 10 Singlet-A 5.3676 230.99 0.0073 0.000 107 110 0.12873 107 112 0.29936 107 113 0.33740 107 114 0.19285 107 116 -0.13626 108 113 -0.29479 108 114 -0.27304 PT47750.300S 2024-09-22T02:45:17.000 -101.58004 -101.57886 -19.19977 -19.17636 -19.13708 -14.33214 -10.33015 -10.30095 -10.30015 -10.25698 -10.24750 -10.22762 -10.22710 -10.21796 -10.21742 -10.21532 -10.21513 -10.19697 -10.19539 -10.19387 -10.19166 -10.18789 -10.18717 -10.18701 -10.18652 -10.18444 -10.18052 -10.17960 -9.49457 -9.49349 -7.25947 -7.25838 -7.24917 -7.24894 -7.24808 -7.24782 -1.14006 -1.09649 -1.05307 -0.93510 -0.93057 -0.91212 -0.88839 -0.86833 -0.85193 -0.82364 -0.78807 -0.78057 -0.76700 -0.76304 -0.75268 -0.73858 -0.71581 -0.68321 -0.65794 -0.63913 -0.62540 -0.61247 -0.60449 -0.59577 -0.57660 -0.56877 -0.55364 -0.52862 -0.52228 -0.51261 -0.50654 -0.50034 -0.49859 -0.49137 -0.48595 -0.47887 -0.46671 -0.46142 -0.45689 -0.45463 -0.44243 -0.43956 -0.43268 -0.42478 -0.42178 -0.41748 -0.41559 -0.40712 -0.40609 -0.39952 -0.39615 -0.38644 -0.38151 -0.37857 -0.37362 -0.37078 -0.36289 -0.35861 -0.35659 -0.35565 -0.34768 -0.34626 -0.34134 -0.33680 -0.32971 -0.31470 -0.30576 -0.27936 -0.27043 -0.26764 -0.25690 -0.23868 -0.04919 -0.04313 -0.03473 -0.02717 -0.02402 -0.02153 -0.01326 -0.01166 -0.00309 -0.00019 0.00478 0.00901 0.01103 0.01648 0.01732 0.02210 0.02310 0.02854 0.03428 0.03698 0.03832 0.04182 0.04511 0.04746 0.04887 0.05447 0.06024 0.06353 0.06489 0.07001 0.07103 0.07612 0.07762 0.07985 0.08482 0.08946 0.09054 0.09391 0.09586 0.09940 0.10088 0.10311 0.10617 0.10799 0.11091 0.11482 0.11573 0.11857 0.11968 0.12237 0.12505 0.12824 0.13161 0.13408 0.13650 0.13777 0.14176 0.14447 0.14514 0.14637 0.15024 0.15125 0.15422 0.15848 0.15959 0.16180 0.16351 0.16501 0.17180 0.17315 0.17374 0.17595 0.17971 0.18250 0.18713 0.18759 0.18829 0.19170 0.19433 0.19534 0.19913 0.20168 0.20337 0.20609 0.20687 0.20951 0.21126 0.21358 0.21505 0.21691 0.21847 0.21948 0.22291 0.22572 0.22749 0.22825 0.23163 0.23550 0.23627 0.23931 0.24002 0.24239 0.24347 0.24627 0.24928 0.25279 0.25499 0.25756 0.25923 0.26132 0.26240 0.26508 0.26581 0.26842 0.27065 0.27456 0.27773 0.27933 0.28170 0.28220 0.28536 0.29017 0.29140 0.29358 0.29883 0.30185 0.30384 0.30444 0.30992 0.31203 0.31360 0.32105 0.32175 0.32282 0.32553 0.32825 0.32999 0.33387 0.34407 0.34524 0.34545 0.34983 0.35071 0.35174 0.35515 0.36065 0.36215 0.37096 0.37323 0.37591 0.38201 0.38337 0.38551 0.39582 0.40428 0.40616 0.40969 0.41088 0.42313 0.43054 0.43660 0.44636 0.45208 0.45684 0.46220 0.46721 0.47633 0.48226 0.48441 0.48748 0.49001 0.49680 0.50821 0.51251 0.51849 0.51993 0.52379 0.53060 0.53693 0.54082 0.55262 0.55409 0.55833 0.56217 0.56437 0.56756 0.57386 0.58062 0.58211 0.59326 0.59616 0.59723 0.60049 0.60218 0.60850 0.61123 0.62060 0.62679 0.63042 0.63329 0.63802 0.65136 0.65386 0.65499 0.65577 0.65876 0.66319 0.66576 0.66942 0.67038 0.67716 0.68169 0.68212 0.69176 0.69313 0.69356 0.69778 0.70118 0.70484 0.70832 0.71439 0.71869 0.72219 0.72493 0.72986 0.73330 0.74055 0.74185 0.74620 0.75075 0.75419 0.75564 0.76132 0.76654 0.76957 0.77291 0.77908 0.78286 0.79096 0.79477 0.80119 0.80338 0.81032 0.81156 0.81767 0.82013 0.82767 0.83157 0.83379 0.83682 0.84124 0.84539 0.85339 0.85889 0.86690 0.87234 0.87551 0.88372 0.88764 0.90055 0.90252 0.90452 0.91561 0.91797 0.92345 0.93084 0.93607 0.93909 0.94224 0.94746 0.95301 0.96101 0.96975 0.97305 0.98249 0.98483 0.98601 0.99017 0.99801 1.00816 1.01051 1.02037 1.02468 1.03280 1.04137 1.04266 1.04703 1.04776 1.05715 1.06071 1.06453 1.07758 1.08778 1.08901 1.09791 1.10116 1.10749 1.11469 1.12772 1.12994 1.13769 1.14274 1.14757 1.17231 1.18038 1.18562 1.19749 1.20358 1.21076 1.22347 1.24079 1.25292 1.26134 1.28146 1.29388 1.29540 1.31148 1.32016 1.32586 1.33690 1.34366 1.35526 1.35868 1.36453 1.36627 1.38386 1.39089 1.40445 1.41507 1.42757 1.44157 1.44605 1.45381 1.46095 1.47606 1.48053 1.48699 1.49508 1.49995 1.50729 1.50993 1.51749 1.52022 1.52749 1.54273 1.54732 1.55299 1.55771 1.56376 1.56690 1.57413 1.58403 1.58842 1.59275 1.59965 1.61194 1.61437 1.62048 1.62640 1.63679 1.64360 1.65133 1.65376 1.66008 1.66367 1.67253 1.67789 1.68281 1.68703 1.70146 1.70700 1.71380 1.71837 1.72393 1.72756 1.73568 1.74281 1.74765 1.75781 1.76082 1.77151 1.78777 1.79102 1.80238 1.80342 1.80926 1.81349 1.82638 1.84261 1.84589 1.84645 1.85513 1.87075 1.87829 1.89194 1.90361 1.90980 1.91283 1.92190 1.93117 1.93533 1.93564 1.94727 1.95250 1.96120 1.96993 1.97571 1.97602 1.98629 1.99123 1.99736 2.00423 2.01107 2.01788 2.02979 2.03281 2.03607 2.04402 2.04832 2.05635 2.08087 2.08556 2.08678 2.08931 2.09169 2.09858 2.10839 2.11305 2.11962 2.14505 2.17006 2.18947 2.19923 2.20680 2.22151 2.22597 2.24345 2.25168 2.26746 2.28292 2.29623 2.30352 2.31755 2.33212 2.33815 2.34069 2.34986 2.36407 2.38251 2.39129 2.40077 2.40646 2.40858 2.42895 2.43885 2.44875 2.46507 2.47079 2.47429 2.49588 2.49705 2.50178 2.51170 2.51793 2.53421 2.54496 2.55931 2.59184 2.60419 2.60932 2.61654 2.62338 2.63358 2.63705 2.64817 2.65866 2.66283 2.67398 2.68162 2.70229 2.70589 2.71128 2.71827 2.72547 2.73224 2.74045 2.74777 2.75306 2.76110 2.76424 2.77397 2.77816 2.78444 2.78753 2.78979 2.79720 2.80262 2.81505 2.81735 2.82127 2.83503 2.84168 2.84646 2.86054 2.86497 2.87231 2.88196 2.89132 2.89871 2.90996 2.91404 2.92933 2.93321 2.94317 2.94780 2.96409 2.97596 2.98385 2.98981 2.99621 3.01176 3.02570 3.04092 3.04548 3.07344 3.08178 3.09401 3.10181 3.11255 3.11759 3.14082 3.14532 3.15723 3.16491 3.17649 3.17828 3.18823 3.20322 3.20822 3.24103 3.25562 3.27265 3.30628 3.33973 3.35973 3.36242 3.37950 3.38913 3.39639 3.40354 3.45137 3.46022 3.52503 3.54075 3.55042 3.56974 3.58517 3.61219 3.64498 3.65080 3.68535 3.70052 3.71051 3.71971 3.77079 3.78497 3.81007 3.82265 3.83836 3.89833 3.94941 3.97078 3.99030 4.01495 4.02563 4.03574 4.07257 4.09972 4.14020 4.14821 4.15164 4.17094 4.17662 4.21400 4.25024 4.29329 4.32417 4.52270 4.54784 4.63829 4.83880 4.84767 5.11617 5.14271 5.14819 5.24196 5.41222 5.43737 5.64860 5.88277 5.89411 9.79011 9.81948 23.52219 23.59533 23.62008 23.76430 23.78125 23.86074 23.88487 23.93786 23.94906 23.95509 23.96102 23.97475 23.97649 23.99271 24.06337 24.07274 24.08179 24.09609 24.17380 24.17452 24.19261 24.35981 25.93166 25.98630 26.10243 26.14698 26.62529 26.69448 35.88244 49.91614 49.98043 50.02302 215.78806 215.82155 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 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 H 0.188796 0.160286 0.129196 -0.144528 0.054026 -0.215947 0.504164 0.517576 -0.153795 -0.488990 -0.403304 -1.848241 -0.603702 0.498177 0.577417 1.116701 -0.587527 0.809240 -0.318740 -1.487633 -0.311107 -0.165642 -0.736534 0.075728 -0.049086 0.328093 -0.153003 -0.126377 0.189034 0.172446 0.151301 0.151398 0.162605 0.157561 0.158869 0.126529 0.154456 0.196317 0.168345 0.114482 0.135938 0.134881 0.133018 0.130441 0.122547 0.130369 0.144221 -0.00000 1.7700 -0.7923 2.7014 3.3254 -173.5495 -174.5407 -191.8039 -8.2512 -6.9559 -6.9340 6.4152 5.4240 -11.8392 -8.2512 -6.9559 -6.9340 -46.2790 -35.5635 37.5060 43.4554 1.7326 65.1313 66.7688 46.9086 -16.3214 2.2134 -7983.9765 -6200.5023 -1687.7191 -7.4844 -251.5716 -15.4719 -148.2549 -136.5857 -128.0680 -2338.8463 -1754.7856 -1364.9331 -35.7984 -58.0745 -131.3130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 ALCAMI 2024-09-22T00:00:00.000 0 Electronic spectrum Cypermethrin-zeta CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9454111 RMSD=7.830e-10 PG=C01[X(C22H19Cl2N1O3)] 0 -2.9893694758 0.4832007851 -1.6055540051 0 -4.744936869 0.2965496314 0.7346521202 0 1.7354075722 1.461644323 -0.0915801329 0 2.2910226587 1.7905654394 2.0738453905 0 1.2637163118 -3.6426085315 -0.1345338058 0 3.5414300676 1.3664078507 -2.8834985571 0 -0.5657076091 3.4352704325 0.573408589 0 -1.0309679769 2.0087260909 0.3565691477 0 0.0708014587 2.2964396991 1.3755394021 0 0.1997811194 4.1071166618 -0.5514812464 0 -1.4353497504 4.3973732733 1.3628101548 0 -2.338012913 1.5164968273 0.8257178312 0 1.4671218171 1.8362500856 1.1946151125 0 -3.2246802998 0.8609186239 0.0778727344 0 3.0666147533 0.9595357161 -0.3383603496 0 3.1933337129 -0.5096583196 0.0298635025 0 3.3176777742 1.1928456145 -1.7667252226 0 2.130802146 -1.3746199391 -0.2283398457 0 4.3711208377 -0.979473435 0.6059999956 0 2.2510341763 -2.7196400333 0.1145259405 0 4.4868383019 -2.3335194722 0.9182030376 0 3.4308842205 -3.2056272766 0.6798966311 0 -0.0711787159 -3.2665081295 -0.1117899553 0 -0.606255194 -2.5211875961 0.9385870786 0 -0.8799931112 -3.738758633 -1.140484826 0 -1.971692924 -2.2462936821 0.9470939264 0 -2.2457569675 -3.4632347439 -1.1154341281 0 -2.795354827 -2.7170437031 -0.0748545891 0 -0.6783934152 1.5652764863 -0.5657074325 0 -0.2049918807 2.2702137981 2.4231162131 0 0.8848671382 4.8606998315 -0.1500968784 0 -0.5037669946 4.6153859499 -1.2171766086 0 0.7770380431 3.4002180224 -1.1450081228 0 -2.1996237273 4.83279445 0.7121584193 0 -0.8252523269 5.2130491229 1.7609658678 0 -1.9426559281 3.9199708234 2.2026747988 0 -2.6158867914 1.6937590551 1.8583085221 0 3.7844526824 1.543776017 0.243222649 0 1.2177662698 -1.0046325136 -0.6759771648 0 5.1852635418 -0.2968990989 0.8202477016 0 5.3990134423 -2.7075170598 1.3680271972 0 3.4953568002 -4.2574981189 0.9289049461 0 0.0395800603 -2.1676297501 1.7331077817 0 -0.4301761652 -4.3166230996 -1.9384281165 0 -2.3955446309 -1.6648484856 1.7572937767 0 -2.8789772509 -3.8283654862 -1.915842055 0 -3.8543920982 -2.4927645662 -0.0627722033 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9894,.4832,-1.6056;-4.7449,.2965,.7347;1.7354,1.4616,-.0916;2.291,1.7906,2.0738;1.2637,-3.6426,-.1345;3.5414,1.3664,-2.8835;-.5657,3.4353,.5734;-1.031,2.0087,.3566;.0708,2.2964,1.3755;.1998,4.1071,-.5515;-1.4353,4.3974,1.3628;-2.338,1.5165,.8257;1.4671,1.8362,1.1946;-3.2247,.8609,.0779;3.0666,.9595,-.3384;3.1933,-.5097,.0299;3.3177,1.1928,-1.7667;2.1308,-1.3746,-.2283;4.3711,-.9795,.606;2.251,-2.7196,.1145;4.4868,-2.3335,.9182;3.4309,-3.2056,.6799;-.0712,-3.2665,-.1118;-.6063,-2.5212,.9386;-.88,-3.7388,-1.1405;-1.9717,-2.2463,.9471;-2.2458,-3.4632,-1.1154;-2.7954,-2.717,-.0749;-.6784,1.5653,-.5657;-.205,2.2702,2.4231;.8849,4.8607,-.1501;-.5038,4.6154,-1.2172;.777,3.4002,-1.145;-2.1996,4.8328,.7122;-.8253,5.213,1.761;-1.9427,3.92,2.2027;-2.6159,1.6938,1.8583;3.7845,1.5438,.2432;1.2178,-1.0046,-.676;5.1853,-.2969,.8202;5.399,-2.7075,1.368;3.4954,-4.2575,.9289;.0396,-2.1676,1.7331;-.4302,-4.3166,-1.9384;-2.3955,-1.6648,1.7573;-2.879,-3.8284,-1.9158;-3.8544,-2.4928,-.0628; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-zeta CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 1 14.2400000 14.2400000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2910.1748551633 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 -0.0588259851 0.000000 2.931454 0.000000 5.056974 6.635885 0.000000 6.567322 7.316437 2.259638 0.000000 6.105321 7.237152 5.126181 5.954131 0.000000 6.713013 9.104916 3.326499 5.130174 6.151019 0.000000 4.397355 5.229104 3.103634 3.621778 7.344681 5.753171 0.000000 3.164252 4.107074 2.855341 3.745965 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7.873616 6.489282 2.486605 4.955093 0.000000 4.324126 5.246127 7.252909 8.615039 4.513255 8.315267 8.019226 6.530745 7.552988 8.620447 8.971979 6.031281 7.787900 5.107230 7.795031 7.188362 7.977050 5.828072 8.187783 5.627494 8.032535 6.851278 3.384379 3.875790 2.145960 3.394484 1.083947 2.152037 5.979700 7.947920 9.632457 8.799244 8.137140 9.076541 9.974161 8.824715 6.693825 8.827387 5.127771 9.218971 8.975814 6.993488 4.958917 2.497105 4.290273 0.000000 3.461908 3.034671 6.847192 7.789620 5.246172 8.806128 6.808948 5.330196 6.357072 7.761030 7.440299 4.377556 6.974231 3.415188 7.739164 7.322003 8.241709 6.090994 8.390254 6.112212 8.400226 7.357648 3.861837 3.399106 3.400149 2.150612 2.153513 1.082593 5.177606 6.494900 8.748808 7.942616 7.572887 7.550006 8.478282 7.064712 4.769846 8.645186 5.321405 9.344352 9.365833 7.623419 4.300455 4.309269 2.475141 2.483774 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9763,.5692,-1.7095;4.6389,1.1202,.6412;-1.1738,-1.9443,-.2842;-1.5504,-2.59,1.8482;-2.3154,3.0406,.0696;-2.9822,-2.2105,-3.0634;1.6417,-3.1449,.2298;1.6348,-1.6325,.125;.7006,-2.3244,1.1167;1.0982,-3.9366,-.9452;2.7852,-3.8434,.9437;2.734,-.7932,.6332;-.7733,-2.3109,.9696;3.3554,.16,-.06;-2.6003,-1.8659,-.4936;-3.1697,-.5412,-.0128;-2.7985,-2.0592,-1.9362;-2.4353,.6288,-.2013;-4.4219,-.5065,.596;-2.9605,1.8398,.2446;-4.9463,.7167,1.0121;-4.2199,1.8899,.8439;-.9295,3.0993,.0654;-.1655,2.4823,1.0558;-.3313,3.8753,-.9221;1.2175,2.6475,1.0453;1.0526,4.0387,-.9161;1.8304,3.4262,.0644;1.141,-1.254,-.7607;.9781,-2.2912,2.1636;.691,-4.894,-.6046;1.9098,-4.1491,-1.6471;.3164,-3.4032,-1.4831;3.6322,-3.969,.2626;2.4685,-4.8359,1.2763;3.1375,-3.2952,1.8189;3.0764,-.951,1.6494;-3.0874,-2.6864,.0397;-1.4628,.5965,-.6747;-4.9781,-1.423,.7553;-5.9192,.7529,1.488;-4.6029,2.8476,1.1737;-.6511,1.887,1.8194;-.9565,4.3415,-1.6736;1.8194,2.1689,1.8087;1.5224,4.6415,-1.6847;2.9067,3.5434,.0609; 0.1820672 0.1361966 0.0925742 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= 1279 RedAO= T EigKep= 1.02D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.77D-07 NBFU= 1275 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= 1423 1423 1423 1423 1423 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.95067242920 -2051.03509444493 -0.084422015729 -2051.03460141161 0.000493033314 -2051.03566882180 -0.001067410190 -2051.03570941688 -0.000040595072 -2051.03571751296 -0.000008096084 -2051.03572000079 -0.000002487827 -2051.03572023105 -0.000000230260 -2051.03572025149 -0.000000020436 -2051.03572025342 -0.000000001932 -2051.03572025349 -0.000000000069 -2051.03572025380 -0.000000000311 -2051.03572025 12 2.043666952185e+03 -1.063894822015e+04 3.634129518530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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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6.52590 6.59987 6.65287 6.68962 6.77072 6.87693 6.91359 7.04999 7.05874 7.08224 7.09433 7.09854 7.10420 7.12740 7.13625 7.14937 7.16942 7.17828 7.18512 7.19776 7.21441 7.22129 7.23136 7.24332 7.25375 7.25616 7.27387 7.28324 7.28742 7.30124 7.30655 7.32132 7.32654 7.33347 7.34204 7.35034 7.36079 7.36309 7.36855 7.38749 7.40651 7.43311 7.43411 7.44727 7.45306 7.45463 7.46171 7.47231 7.47340 7.48924 7.50293 7.50945 7.52938 7.54379 7.56456 7.57061 7.59360 7.61808 7.62711 7.63182 7.64313 7.64686 7.68232 7.68928 7.69198 7.70214 7.70736 7.73251 7.75740 7.80695 7.82778 7.86376 7.86510 7.89573 7.89950 7.90911 7.93731 7.94189 7.94650 7.95149 7.96871 7.97460 7.97605 7.99686 8.00766 8.02166 8.03729 8.05267 8.08935 8.09963 8.10263 8.11304 8.15313 8.19541 8.21099 8.25019 8.26728 8.28045 8.29307 8.30208 8.30996 8.32841 8.36640 8.40568 8.45764 8.46119 8.48692 8.49769 8.58240 8.59149 8.59996 8.69117 8.71882 8.72320 8.85656 9.02531 9.37822 9.39606 10.05992 10.08492 10.20430 10.20823 10.89585 10.90686 11.18754 14.41330 14.45302 14.46936 14.47971 14.48811 14.49765 14.58074 14.62633 14.69369 14.81405 14.95980 15.08552 15.10330 15.11077 15.23037 23.97530 24.06507 24.08378 24.31792 24.42987 24.55436 24.60862 24.64850 24.73168 24.96709 24.96979 24.97551 24.98843 25.14807 25.26496 25.37911 25.38996 25.40491 25.40959 25.69872 25.79751 25.80884 26.20732 26.33082 26.64283 26.72746 27.88750 28.43349 37.02015 50.23864 50.29354 50.51827 216.07924 216.11973 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 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 H -0.826966 -0.774368 -0.359138 -0.694536 -0.764762 -1.094894 0.202442 0.403264 -0.257055 -0.486640 -0.434497 0.361923 0.577841 0.412897 0.756292 1.072126 0.701643 -0.547389 -0.748753 0.384606 -0.041379 -0.445673 0.477893 -0.288106 -0.328184 0.258052 -0.094680 -0.262859 0.173973 0.141980 0.150527 0.144667 0.190082 0.150786 0.146787 0.148041 0.157179 0.166728 0.173617 0.135921 0.137778 0.145818 0.152906 0.145887 0.113271 0.134573 0.130382 -0.00000 1.7975 -0.6706 2.6614 3.2808 -173.3213 -173.9431 -191.3903 -8.6170 -7.0734 -6.8626 6.2302 5.6085 -11.8387 -8.6170 -7.0734 -6.8626 -41.8980 -33.4100 37.7268 42.5608 2.7951 63.3015 66.4750 46.5017 -15.1675 2.7523 -7972.3806 -6185.6397 -1685.0490 -9.7421 -248.2027 -20.2458 -143.9459 -138.0794 -127.5999 -2335.6818 -1750.9930 -1363.4985 -37.9408 -57.8713 -129.9347 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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) GINC-HAMILTON13 ALCAMI 2024-09-22T00:00:00.000 0 Single Point Cypermethrin-zeta CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0357203 RMSD=6.190e-09 Dipole=-0.5913666,0.3888369,1.0794415 Quadrupole=0.765181,7.4183993,-8.1835803,-5.7975269,6.1741686,4.4567718 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.9893694758 0.4832007851 -1.6055540051 0 -4.744936869 0.2965496314 0.7346521202 0 1.7354075722 1.461644323 -0.0915801329 0 2.2910226587 1.7905654394 2.0738453905 0 1.2637163118 -3.6426085315 -0.1345338058 0 3.5414300676 1.3664078507 -2.8834985571 0 -0.5657076091 3.4352704325 0.573408589 0 -1.0309679769 2.0087260909 0.3565691477 0 0.0708014587 2.2964396991 1.3755394021 0 0.1997811194 4.1071166618 -0.5514812464 0 -1.4353497504 4.3973732733 1.3628101548 0 -2.338012913 1.5164968273 0.8257178312 0 1.4671218171 1.8362500856 1.1946151125 0 -3.2246802998 0.8609186239 0.0778727344 0 3.0666147533 0.9595357161 -0.3383603496 0 3.1933337129 -0.5096583196 0.0298635025 0 3.3176777742 1.1928456145 -1.7667252226 0 2.130802146 -1.3746199391 -0.2283398457 0 4.3711208377 -0.979473435 0.6059999956 0 2.2510341763 -2.7196400333 0.1145259405 0 4.4868383019 -2.3335194722 0.9182030376 0 3.4308842205 -3.2056272766 0.6798966311 0 -0.0711787159 -3.2665081295 -0.1117899553 0 -0.606255194 -2.5211875961 0.9385870786 0 -0.8799931112 -3.738758633 -1.140484826 0 -1.971692924 -2.2462936821 0.9470939264 0 -2.2457569675 -3.4632347439 -1.1154341281 0 -2.795354827 -2.7170437031 -0.0748545891 0 -0.6783934152 1.5652764863 -0.5657074325 0 -0.2049918807 2.2702137981 2.4231162131 0 0.8848671382 4.8606998315 -0.1500968784 0 -0.5037669946 4.6153859499 -1.2171766086 0 0.7770380431 3.4002180224 -1.1450081228 0 -2.1996237273 4.83279445 0.7121584193 0 -0.8252523269 5.2130491229 1.7609658678 0 -1.9426559281 3.9199708234 2.2026747988 0 -2.6158867914 1.6937590551 1.8583085221 0 3.7844526824 1.543776017 0.243222649 0 1.2177662698 -1.0046325136 -0.6759771648 0 5.1852635418 -0.2968990989 0.8202477016 0 5.3990134423 -2.7075170598 1.3680271972 0 3.4953568002 -4.2574981189 0.9289049461 0 0.0395800603 -2.1676297501 1.7331077817 0 -0.4301761652 -4.3166230996 -1.9384281165 0 -2.3955446309 -1.6648484856 1.7572937767 0 -2.8789772509 -3.8283654862 -1.915842055 0 -3.8543920982 -2.4927645662 -0.0627722033