Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Cypermethrin CONF1 water EM64L-G16RevC.01 7-Oct-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 scrf=(smd,Solvent=Water) 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:-1.9754,.0382,2.1427;-4.5249,-.1316,.8082;1.7653,-1.6576,.0836;1.813,-1.2612,-2.113;.7666,3.2386,.2132;3.8557,-1.7734,2.6201;-.6694,-3.421,-.5587;-1.0483,-2.1268,.0905;-.1814,-2.1159,-1.1622;.2702,-4.3401,.1847;-1.6821,-4.1734,-1.3874;-2.4094,-1.579,.0311;1.2134,-1.6442,-1.1384;-2.8944,-.6778,.876;3.0609,-1.1034,.2225;3.0661,.4047,.0779;3.4895,-1.4898,1.5674;1.9029,1.1261,.2924;4.2435,1.0496,-.2799;1.9083,2.496,.0688;4.2464,2.4278,-.4315;3.076,3.1578,-.2784;-.4034,2.7895,-.3531;-1.5821,3.195,.2574;-.434,2.0072,-1.5021;-2.7996,2.8108,-.2832;-1.6616,1.6207,-2.0234;-2.8473,2.0187,-1.4226;-.5138,-1.9142,1.0083;-.6772,-1.836,-2.0847;.9108,-3.8266,.8975;.9064,-4.8894,-.5114;-.3125,-5.0728,.7454;-1.1739,-4.873,-2.0523;-2.2962,-3.5238,-2.0094;-2.3469,-4.7512,-.7428;-3.0776,-1.9368,-.7427;3.7664,-1.5501,-.4869;.9868,.6378,.6029;5.1482,.4786,-.4471;5.1611,2.9375,-.7044;3.0674,4.2287,-.4363;-1.5441,3.8026,1.1529;.4775,1.6934,-1.9942;-3.7155,3.1248,.1996;-1.683,1.0047,-2.9132;-3.7983,1.7094,-1.8341; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499875/Gau-3080003.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499875/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.721 1.7209 1.341 1.416 1.2067 1.3696 1.3752 1.1501 1.4966 1.5185 1.51 1.5094 1.5234 1.4684 1.0832 1.4725 1.0841 1.0873 1.0913 1.0913 1.0908 1.0891 1.0914 1.3271 1.0832 1.515 1.4634 1.0957 1.3855 1.3893 1.388 1.0836 1.3865 1.0828 1.3864 1.3879 1.0821 1.0825 1.388 1.3904 1.3864 1.0829 1.3885 1.0824 1.3884 1.082 1.3876 1.0824 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 117.5235 119.2574 118.0516 119.9569 121.2491 115.2083 112.6056 122.6635 114.3556 119.4426 114.4925 114.7318 124.9841 114.397 121.8732 116.1883 111.3607 113.7012 110.7984 109.226 108.2076 107.1482 107.5205 109.9847 113.2339 110.3852 107.2847 107.7154 108.0376 124.4974 118.5203 116.9769 122.3183 113.6615 124.0131 113.7592 123.7759 122.4612 112.5434 104.7623 111.4708 110.4603 109.9875 107.3832 120.0455 119.3126 120.6403 119.061 121.2988 119.6176 119.4296 120.2011 120.3671 120.9877 118.0199 120.9772 120.5966 119.8421 119.5289 119.135 120.135 120.7273 116.4865 122.8754 120.6039 119.558 119.8597 120.5814 119.1046 121.3497 119.5455 120.5469 119.2723 120.1766 120.8638 118.9852 120.1503 119.3163 120.3777 120.3048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 -1 -2 181.1991 estimate D2E/DX2|estimate D2E/DX2 178.6278 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 4.8538 -174.2163 70.553 -169.3955 -53.5694 -46.9157 134.4926 152.8413 -29.2794 -140.097 6.5946 3.9824 150.6739 2.4566 146.1202 -139.0412 4.6224 -24.9501 -147.0755 94.6616 46.0562 -76.0692 165.668 -171.5429 66.3318 -51.9311 160.2406 40.2285 -81.0375 90.9211 -29.091 -150.357 -53.8728 -173.8849 64.8491 132.4913 -9.1164 -9.2357 -150.8434 159.5816 -19.5523 -128.6371 52.2289 13.0032 -166.1307 -51.3621 129.586 20.8027 -158.2492 164.0475 -15.0044 2.5192 -176.7318 -178.3347 2.4143 22.025 -157.5186 -94.6762 85.7802 146.9633 -32.5804 -175.7908 2.4705 3.7467 -177.992 179.0894 -0.3788 -0.4515 -179.9196 177.1947 -4.2553 -1.0964 177.4536 -2.4309 179.6496 177.0364 -0.8832 -179.9701 -0.5649 1.438 -179.1568 1.9414 -177.4602 179.8674 0.4658 178.1656 -2.1785 0.2349 179.8908 -178.6284 1.5219 -0.8338 179.3166 0.4065 179.6567 -179.2469 0.0033 0.8069 -179.4879 -179.3407 0.3645 -0.4339 179.1574 -179.6774 -0.086 -0.1798 -179.7714 -179.8815 0.5269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2998.7663948154 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= 1.35D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.81D-07 NBFU= 743 Berny optimization. local minimum Step number 39 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00157 0.00206 0.00471 0.00570 0.00931 0.01503 0.01770 0.01968 0.02041 0.02080 0.02146 0.02171 0.02226 0.02230 0.02236 0.02245 0.02246 0.02250 0.02256 0.02258 0.02259 0.02261 0.02267 0.02270 0.02342 0.02365 0.02474 0.02829 0.03188 0.03512 0.03761 0.04136 0.04467 0.05198 0.05516 0.05571 0.05914 0.05936 0.06380 0.06869 0.07436 0.07765 0.08803 0.09536 0.10234 0.10951 0.12399 0.13372 0.15383 0.15608 0.15926 0.15981 0.15989 0.15991 0.15994 0.15999 0.16001 0.16006 0.16021 0.16035 0.16062 0.16072 0.16087 0.16297 0.16435 0.17913 0.19025 0.20410 0.21769 0.21977 0.22054 0.22395 0.22978 0.23406 0.23497 0.23872 0.24524 0.24854 0.25154 0.25373 0.26504 0.26686 0.27453 0.28865 0.29600 0.30746 0.31510 0.31612 0.32238 0.33489 0.34188 0.34375 0.34656 0.34663 0.34708 0.34779 0.35006 0.35490 0.35520 0.35573 0.35587 0.35643 0.35662 0.35686 0.35717 0.35731 0.35742 0.35783 0.35845 0.36127 0.36332 0.37043 0.37399 0.41633 0.42055 0.43050 0.43408 0.43601 0.44825 0.46826 0.47278 0.47591 0.47738 0.47900 0.48001 0.48373 0.50372 0.51287 0.55942 0.61611 0.70648 1.00883 1.34457 2.44234 -2.07166293e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30736 3.30936 2.56697 2.72042 2.29875 2.62557 2.63965 2.18022 2.85518 2.89776 2.86585 2.86690 2.90577 2.77843 2.04463 2.78279 2.04555 2.05771 2.06803 2.06751 2.06684 2.06149 2.06794 2.51584 2.04779 2.88126 2.77292 2.06586 2.62724 2.63755 2.63018 2.04394 2.63341 2.04847 2.62832 2.63596 2.04765 2.04687 2.62974 2.63660 2.63360 2.04734 2.63407 2.04536 2.63551 2.04757 2.63552 2.04855 2.04682 2.04082 2.07375 2.05403 2.09752 2.10511 2.01141 1.97323 2.13930 1.99410 2.08509 1.98006 2.01420 2.16680 2.00601 2.12157 2.03922 1.94378 1.96810 1.92442 1.90351 1.89370 1.88854 1.88342 1.91269 1.96986 1.91966 1.88209 1.88527 1.89205 2.18705 2.06283 2.03317 2.13382 1.98018 2.16910 1.98218 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-0.00005 0.00010 0.00009 0.00012 0.00011 0.00010 0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 3.30736 3.30935 2.56697 2.72045 2.29875 2.62558 2.63965 2.18022 2.85516 2.89776 2.86584 2.86690 2.90578 2.77843 2.04463 2.78280 2.04555 2.05771 2.06803 2.06751 2.06684 2.06149 2.06794 2.51585 2.04779 2.88125 2.77292 2.06586 2.62725 2.63755 2.63018 2.04394 2.63341 2.04847 2.62832 2.63596 2.04765 2.04687 2.62973 2.63659 2.63360 2.04734 2.63407 2.04536 2.63551 2.04757 2.63552 2.04855 2.04682 2.04080 2.07371 2.05405 2.09750 2.10511 2.01140 1.97323 2.13930 1.99410 2.08510 1.98004 2.01420 2.16679 2.00602 2.12157 2.03922 1.94378 1.96810 1.92442 1.90351 1.89370 1.88854 1.88342 1.91269 1.96985 1.91966 1.88209 1.88527 1.89205 2.18706 2.06283 2.03317 2.13381 1.98019 2.16910 1.98218 2.16855 2.13241 1.95838 1.83551 1.91979 1.94792 1.91604 1.88351 2.08750 2.08897 2.10630 2.07787 2.11254 2.09158 2.08281 2.09636 2.10394 2.11148 2.05658 2.11479 2.10520 2.09123 2.08624 2.07708 2.08748 2.11845 2.03409 2.13503 2.11306 2.08188 2.08339 2.11788 2.07687 2.10462 2.10161 2.10197 2.08380 2.09724 2.10530 2.07989 2.09800 2.08720 2.09751 2.09837 3.16078 3.11659 0.06291 -3.06519 1.29165 -2.87064 -0.84666 -0.72966 2.43947 2.57187 -0.61733 -2.45467 0.12495 0.07196 2.65158 0.04507 2.54473 -2.42384 0.07581 -0.49757 -2.61723 1.60085 0.73453 -1.38514 2.83295 -3.06630 1.09722 -0.96788 2.77662 0.67888 -1.43647 1.56583 -0.53192 -2.64726 -0.95360 -3.05134 1.11650 2.33029 -0.15136 -0.13868 -2.62033 2.66139 -0.46242 -2.36880 0.79058 0.08766 -3.03615 -0.91530 2.24010 0.33500 -2.79278 2.84873 -0.27905 0.04734 -3.08284 -3.11177 0.04124 0.31478 -2.79587 -1.74038 1.43216 2.45522 -0.65543 -3.05116 0.03758 0.05917 -3.13527 3.10384 -0.02538 -0.00647 -3.13569 3.09963 -0.07042 0.01023 3.12337 -0.03666 3.13988 3.09251 -0.01414 -3.14095 -0.01946 0.02823 -3.13346 0.02594 -3.09518 3.13269 0.01157 3.09726 -0.05378 0.00263 3.13478 -3.10460 0.05065 -0.01273 -3.14067 0.00743 3.12873 -3.12453 -0.00323 0.01295 -3.12780 3.14091 0.00016 -0.00718 3.11876 -3.12833 -0.00238 -0.00314 -3.12908 3.13759 0.01166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000461 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.944400e-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 1.7502 1.7512 1.3584 1.4396 1.2164 1.3894 1.3968 1.1537 1.5109 1.5334 1.5165 1.5171 1.5377 1.4703 1.082 1.4726 1.0825 1.0889 1.0944 1.0941 1.0937 1.0909 1.0943 1.3313 1.0836 1.5247 1.4674 1.0932 1.3903 1.3957 1.3918 1.0816 1.3935 1.084 1.3908 1.3949 1.0836 1.0832 1.3916 1.3952 1.3936 1.0834 1.3939 1.0824 1.3947 1.0835 1.3947 1.084 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.9302 118.8171 117.6873 120.1788 120.6137 115.2456 113.0577 122.5729 114.2534 119.467 113.449 115.405 124.1486 114.9358 121.5573 116.8386 111.3701 112.7641 110.2609 109.0633 108.501 108.2054 107.9118 109.589 112.8645 109.9882 107.8359 108.0183 108.4066 125.3089 118.1916 116.4922 122.259 113.456 124.2801 113.5703 124.2486 122.1782 112.2066 105.1684 109.9965 111.6065 109.7806 107.9169 119.6048 119.689 120.6822 119.0533 121.0395 119.8382 119.3362 120.1129 120.5471 120.9796 117.8333 121.1678 120.6191 119.8185 119.5324 119.0082 119.6039 121.3777 116.5452 122.3282 121.0693 119.283 119.3691 121.3456 118.9959 120.5857 120.4138 120.4339 119.393 120.1628 120.6246 119.169 120.2064 119.5878 120.1785 120.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.0994 -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 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91.7191 42.0812 -79.3666 162.3118 -175.6891 62.8631 -55.4584 159.0895 38.8977 -82.3027 89.716 -30.4758 -151.6762 -54.6369 -174.8287 63.9708 133.5141 -8.673 -7.9475 -150.1346 152.4797 -26.4989 -135.7286 45.2928 5.0162 -173.9624 -52.446 128.3447 19.1921 -160.0172 163.217 -15.9922 2.7099 -176.6283 -178.296 2.3658 18.0298 -160.1966 -99.7232 82.0505 140.6681 -37.5583 -174.8177 2.155 3.3907 -179.6366 177.8362 -1.4551 -0.3707 -179.662 177.5957 -4.0355 0.586 178.9547 -2.1007 179.9017 177.1875 -0.8101 -179.9635 -1.1152 1.618 -179.5337 1.4862 -177.341 179.4894 0.6623 177.4595 -3.082 0.1516 179.6101 -177.8801 2.9027 -0.7302 -179.9475 0.4257 179.2625 -179.0218 -0.1849 0.7418 -179.2093 179.9604 0.0093 -0.4124 178.6917 -179.2402 -0.1362 -0.1792 -179.2829 179.7713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0629897688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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3.509704 2.638089 2.746501 2.122873 3.875968 4.453533 4.869341 5.551543 4.591548 5.983147 5.485383 6.719820 6.502942 4.946650 5.622790 3.894771 5.416908 3.594659 4.472905 3.098332 0.000000 4.981704 6.573232 2.469267 4.056897 7.099684 3.981915 2.186833 2.716332 2.891672 1.087267 3.473351 4.101931 2.999944 4.939138 3.534766 4.818799 3.543897 5.087250 6.022490 6.454244 7.211790 7.406240 6.860295 7.478447 6.449809 7.695194 6.694899 7.326242 2.387256 3.921484 0.000000 6.295287 7.340076 3.396503 4.068241 8.161389 5.311733 2.154423 3.437255 3.049437 1.091344 2.824940 4.716709 3.319441 5.840270 4.417516 5.747927 4.748807 6.150255 6.816241 7.475601 8.043818 8.337767 7.791395 8.493595 7.095160 8.548640 7.159714 7.914701 3.630184 3.782345 1.764852 0.000000 5.553417 6.493325 4.052073 5.216976 8.398033 5.636979 2.134589 3.106291 3.521294 1.091318 2.689462 4.136851 4.199146 5.098980 5.235477 6.470237 5.288632 6.598542 7.700181 7.916909 8.855985 8.959544 7.939207 8.378960 7.429193 8.330360 7.368113 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0.1952573 0.1417789 0.1026937 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= 1.07D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 8.94D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 8.17393768e-01 9.35744703e-01 -1.72374163e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 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 0.007902887 0.006346709 0.011243827 -0.014516319 0.004068522 -0.001090332 -0.007797554 -0.006163121 0.008913630 0.008666524 0.005301534 -0.014454223 0.000119595 0.011161113 0.006746376 0.002497580 -0.001909001 0.007770767 -0.000475248 -0.006884211 0.000362746 -0.004282158 0.003012490 0.007934359 0.003359852 0.004889248 -0.007533225 0.002872461 -0.002071389 0.002941842 -0.002979944 -0.002061924 -0.003190770 0.000831422 -0.003115188 -0.003583651 -0.011920353 -0.005168795 0.001379777 0.002818995 -0.004735369 -0.004652122 0.010290040 0.001008934 0.002506288 0.000942184 0.000211009 -0.000128784 0.000395320 -0.000010329 -0.003570319 -0.004322082 -0.001925544 0.002782988 0.004391813 -0.002124236 -0.001005908 0.007602697 -0.003875075 -0.001413747 0.004447846 0.002209165 -0.001448519 0.000791617 0.004952128 -0.000137371 -0.007415812 -0.002865637 -0.002217955 -0.000944796 0.003264145 0.003884022 0.003837826 -0.001817102 -0.003609395 -0.004186934 0.001945277 0.001757507 -0.000169895 -0.002629042 -0.004223008 -0.003936771 -0.001291263 -0.001964217 0.001284977 0.000324210 -0.001565633 0.001388868 0.000352777 0.000568040 0.001001524 0.002669030 -0.000153238 0.000945109 -0.000736633 -0.001830749 -0.001743735 -0.001266512 0.000559243 0.001529019 -0.001290180 -0.001000968 -0.000596156 0.001316112 -0.000552842 -0.000936896 -0.000956984 0.001669910 -0.000061140 0.000307850 -0.000119763 -0.002203221 0.000195627 -0.000704890 0.000613626 -0.000054693 -0.001447154 0.000624005 -0.000760596 -0.000082848 0.000965540 0.000523772 -0.000381107 -0.001388033 0.000537524 -0.000039313 0.001393794 0.000047634 0.000486248 0.000607658 0.000332306 0.001215316 -0.001110070 0.000128638 0.000685291 -0.000007266 -0.000853792 -0.001036955 -0.001128395 -0.000539138 -0.000269164 0.014516319 0.004014093 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96075698396 -2050.96075887904 -0.000001895085 -2050.96075886621 0.000000012833 -2050.96075890761 -0.000000041397 -2050.96075890890 -0.000000001291 -2050.96075890957 -0.000000000669 -2050.96075890935 0.000000000219 -2050.96075890938 -0.000000000027 -2050.96075890958 -0.000000000200 -2050.96075890973 -0.000000000149 -2050.96075891 10 2.043981850971e+03 -1.076228955025e+04 3.695412891208e+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) PT540099.100S Wed Oct 9 04:20:08 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 0.077708 0.100443 0.158077 -0.253024 -0.041297 -0.341727 0.523032 -0.122220 0.076636 -0.530509 -0.516218 -1.457922 -0.584628 0.792384 0.486061 0.624281 -0.453106 0.707004 -0.529511 -0.827637 -0.239166 -0.177798 -0.526039 -0.005540 0.071244 -0.436481 -0.004942 0.001210 0.202863 0.215291 0.158540 0.166501 0.164184 0.168647 0.156814 0.173870 0.201783 0.262472 0.209301 0.164275 0.173207 0.167661 0.161489 0.183904 0.172937 0.163578 0.162368 -0.00000 -101.57154 -101.56996 -19.19348 -19.17294 -19.13318 -14.33751 -10.32660 -10.29287 -10.28684 -10.24768 -10.24220 -10.23750 -10.20913 -10.20775 -10.20081 -10.20014 -10.19976 -10.18633 -10.18590 -10.18338 -10.18286 -10.17865 -10.17789 -10.17770 -10.17627 -10.17185 -10.16039 -10.15834 -9.48619 -9.48456 -7.25095 -7.24941 -7.24084 -7.24062 -7.23913 -7.23900 -1.13508 -1.08670 -1.04628 -0.93687 -0.92273 -0.89565 -0.88011 -0.86075 -0.84229 -0.81649 -0.77367 -0.77060 -0.75795 -0.75394 -0.73937 -0.72878 -0.69328 -0.67221 -0.64591 -0.63148 -0.61561 -0.60083 -0.59483 -0.58180 -0.56358 -0.55816 -0.54173 -0.52005 -0.50798 -0.50420 -0.49457 -0.48910 -0.48704 -0.48555 -0.47691 -0.47014 -0.45787 -0.44597 -0.44135 -0.43850 -0.42977 -0.42790 -0.42004 -0.41458 -0.41333 -0.40591 -0.40260 -0.39628 -0.39209 -0.38536 -0.38425 -0.37945 -0.37565 -0.37244 -0.36722 -0.36429 -0.36147 -0.35098 -0.34967 -0.34357 -0.33881 -0.33549 -0.33407 -0.33109 -0.32104 -0.31090 -0.28967 -0.27235 -0.26449 -0.26200 -0.24468 -0.23211 -0.04296 -0.03550 -0.02773 -0.01843 -0.01752 -0.01076 -0.00641 -0.00158 0.00334 0.01009 0.01400 0.01702 0.01824 0.02086 0.02840 0.03048 0.03588 0.03713 0.04014 0.04500 0.04877 0.05180 0.05486 0.05585 0.06042 0.06412 0.06880 0.07183 0.07498 0.07853 0.08265 0.08721 0.08783 0.09038 0.09288 0.09650 0.09775 0.09942 0.10120 0.10804 0.11207 0.11515 0.11771 0.12031 0.12106 0.12153 0.12526 0.12726 0.13008 0.13332 0.13702 0.13939 0.14087 0.14181 0.14290 0.14934 0.15112 0.15264 0.15524 0.15895 0.16034 0.16311 0.16582 0.16885 0.17166 0.17210 0.17337 0.17880 0.18162 0.18297 0.18509 0.18753 0.18978 0.19225 0.19497 0.19802 0.19903 0.20279 0.20547 0.20754 0.21077 0.21355 0.21429 0.21528 0.21971 0.22030 0.22278 0.22438 0.22796 0.22883 0.22903 0.23081 0.23444 0.23781 0.23863 0.24022 0.24324 0.24584 0.24653 0.24724 0.25007 0.25515 0.25536 0.25797 0.26049 0.26213 0.26290 0.26832 0.26996 0.27080 0.27167 0.27290 0.27564 0.27995 0.28096 0.28459 0.28724 0.29022 0.29090 0.29584 0.29890 0.29997 0.30258 0.30573 0.30943 0.31143 0.31283 0.31783 0.32023 0.32470 0.32682 0.33029 0.33168 0.33807 0.34105 0.34459 0.34762 0.35102 0.35417 0.35646 0.36021 0.36150 0.36522 0.37065 0.37358 0.37637 0.37957 0.38096 0.38482 0.38902 0.39570 0.39683 0.40110 0.40730 0.41411 0.42321 0.42630 0.43545 0.43918 0.44919 0.45382 0.46254 0.47077 0.47135 0.47278 0.48226 0.48537 0.48975 0.49188 0.49394 0.51521 0.51783 0.52359 0.52950 0.53087 0.53493 0.54536 0.55188 0.55767 0.56338 0.56700 0.56754 0.57455 0.58143 0.58339 0.58770 0.59326 0.59617 0.60470 0.60933 0.61563 0.62245 0.62408 0.62950 0.63219 0.63476 0.63992 0.64462 0.65052 0.65333 0.65783 0.66714 0.66935 0.67166 0.67286 0.67836 0.68284 0.68556 0.68732 0.69119 0.69568 0.69949 0.70298 0.70375 0.70636 0.71073 0.71714 0.72025 0.72363 0.72628 0.72732 0.73293 0.73426 0.73941 0.74240 0.74799 0.75257 0.76147 0.76384 0.76391 0.76957 0.77732 0.77829 0.78778 0.79570 0.80019 0.80091 0.80367 0.80620 0.80840 0.81378 0.81563 0.82260 0.82842 0.83251 0.83464 0.84063 0.84401 0.85303 0.85663 0.85771 0.86816 0.87847 0.88294 0.89098 0.89495 0.90139 0.90582 0.90961 0.91467 0.92378 0.92704 0.93124 0.93253 0.93908 0.94676 0.94966 0.95650 0.96091 0.96804 0.97100 0.97252 0.97571 0.98936 0.99599 1.00002 1.00311 1.01027 1.01290 1.01781 1.02774 1.03031 1.04428 1.04659 1.05286 1.05650 1.07122 1.07824 1.08238 1.08775 1.09206 1.10232 1.11056 1.11770 1.12452 1.12745 1.13273 1.14096 1.15514 1.15681 1.16841 1.17194 1.17956 1.19591 1.20521 1.21477 1.22098 1.22671 1.23613 1.25121 1.26371 1.27021 1.28543 1.29167 1.29890 1.31657 1.32656 1.32699 1.34379 1.34530 1.36189 1.37473 1.37680 1.38777 1.39794 1.40373 1.42282 1.43669 1.45052 1.45994 1.46911 1.47265 1.48282 1.48724 1.49747 1.50976 1.51325 1.51721 1.52436 1.52893 1.53492 1.53678 1.54480 1.54992 1.55346 1.56582 1.57343 1.57730 1.58279 1.59151 1.59619 1.60277 1.60706 1.60985 1.61698 1.62378 1.63761 1.64151 1.65767 1.65987 1.66828 1.67496 1.67818 1.67938 1.68644 1.69326 1.69929 1.71240 1.71568 1.72100 1.72609 1.72978 1.73763 1.74719 1.75910 1.76560 1.76944 1.77968 1.78224 1.78906 1.80607 1.81554 1.81942 1.82773 1.82921 1.83629 1.85155 1.85538 1.86071 1.87216 1.87302 1.89788 1.90276 1.91071 1.91281 1.92228 1.92466 1.92956 1.93334 1.94333 1.95188 1.95598 1.96455 1.97625 1.98318 1.98927 1.99711 2.00310 2.00748 2.01181 2.02066 2.02433 2.03012 2.03612 2.04375 2.05029 2.05921 2.07459 2.08020 2.08735 2.09204 2.09757 2.10543 2.11763 2.12372 2.12542 2.13782 2.15100 2.17293 2.19187 2.20105 2.21440 2.22897 2.23822 2.24951 2.25086 2.27446 2.27717 2.29071 2.31417 2.32154 2.33110 2.34115 2.34659 2.35290 2.36547 2.38174 2.39442 2.40945 2.41428 2.42634 2.43076 2.45760 2.45964 2.46429 2.48181 2.49087 2.49641 2.50272 2.51428 2.52194 2.53340 2.54638 2.54775 2.56644 2.58280 2.60779 2.62526 2.62692 2.63438 2.63828 2.64126 2.65237 2.66239 2.66657 2.67016 2.68922 2.71080 2.72219 2.72643 2.73043 2.73349 2.73571 2.74787 2.75128 2.76287 2.76411 2.77304 2.77792 2.77925 2.78749 2.80254 2.80398 2.81345 2.81764 2.83016 2.83778 2.84123 2.84571 2.85054 2.86218 2.86601 2.87054 2.88283 2.89454 2.89942 2.90332 2.91528 2.91767 2.93234 2.94292 2.95140 2.96357 2.96748 2.97902 2.98291 2.98699 3.01516 3.01701 3.02024 3.04808 3.05346 3.07474 3.08809 3.10552 3.10859 3.11484 3.11818 3.13821 3.14428 3.16315 3.16625 3.17700 3.18632 3.19803 3.20563 3.22592 3.23445 3.24455 3.26051 3.28152 3.31484 3.34628 3.36147 3.36885 3.37944 3.39658 3.41151 3.42916 3.46313 3.47378 3.53817 3.54996 3.56281 3.57882 3.60354 3.62484 3.64897 3.65300 3.69156 3.70776 3.71600 3.73747 3.79665 3.82053 3.83543 3.84741 3.85905 3.90047 3.97464 3.98289 4.00235 4.01723 4.02710 4.04136 4.08548 4.11215 4.14173 4.16262 4.17452 4.17735 4.19059 4.23548 4.24146 4.31528 4.32882 4.53854 4.56736 4.63177 4.84432 4.85173 5.12235 5.13959 5.15904 5.25465 5.43389 5.43827 5.66471 5.86855 5.90223 9.80356 9.83185 23.54511 23.59550 23.63321 23.77499 23.80483 23.86933 23.89318 23.94783 23.95765 23.96879 23.97599 23.99265 24.00079 24.02266 24.07240 24.07884 24.09438 24.10459 24.18299 24.19152 24.19918 24.35493 25.97461 26.00861 26.07543 26.18248 26.64040 26.70145 35.87557 49.93871 49.98022 50.02776 215.80349 215.83600 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 0.067236 0.040983 0.149569 -0.255436 -0.052025 -0.336411 0.487014 0.097035 0.069720 -0.507972 -0.511686 -1.802465 -0.599759 1.009740 0.579405 1.027518 -0.482204 0.585051 -0.604520 -1.048315 -0.202563 -0.277476 -0.580650 -0.014453 0.152014 -0.421627 -0.046701 0.017210 0.199530 0.214736 0.158605 0.166696 0.164928 0.170540 0.157861 0.174492 0.206333 0.263740 0.211954 0.167051 0.175697 0.169837 0.164429 0.183224 0.178065 0.167485 0.166567 -0.00000 8.47631982e-01 8.97048156e-01 -1.81627420e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1545 2.2801 -4.6165 5.5815 -168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478 12.0024 4.1606 -16.1630 13.1315 2.7028 -12.3478 -56.3066 50.4940 -26.1999 41.4241 -40.4971 -83.6228 80.4053 -34.5882 -22.0963 15.9591 -7206.2086 -5504.4880 -1905.1873 165.2267 203.5783 133.7002 -229.2908 107.4486 -131.6088 -2115.2108 -1819.9144 -1329.6746 -132.7898 160.0364 144.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Cypermethrin CONF1 water 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 CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7502 1.7512 1.3584 1.4396 1.2164 1.3894 1.3968 1.1537 1.5109 1.5334 1.5165 1.5171 1.5377 1.4703 1.082 1.4726 1.0825 1.0889 1.0944 1.0941 1.0937 1.0909 1.0943 1.3313 1.0836 1.5247 1.4674 1.0932 1.3903 1.3957 1.3918 1.0816 1.3935 1.084 1.3908 1.3949 1.0836 1.0832 1.3916 1.3952 1.3936 1.0834 1.3939 1.0824 1.3947 1.0835 1.3947 1.084 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.9302 118.8171 117.6873 120.1788 120.6137 115.2456 113.0577 122.5729 114.2534 119.467 113.449 115.405 124.1486 114.9358 121.5573 116.8386 111.3701 112.7641 110.2609 109.0633 108.501 108.2054 107.9118 109.589 112.8645 109.9882 107.8359 108.0183 108.4066 125.3089 118.1916 116.4922 122.259 113.456 124.2801 113.5703 124.2486 122.1782 112.2066 105.1684 109.9965 111.6065 109.7806 107.9169 119.6048 119.689 120.6822 119.0533 121.0395 119.8382 119.3362 120.1129 120.5471 120.9796 117.8333 121.1678 120.6191 119.8185 119.5324 119.0082 119.6039 121.3777 116.5452 122.3282 121.0693 119.283 119.3691 121.3456 118.9959 120.5857 120.4138 120.4339 119.393 120.1628 120.6246 119.169 120.2064 119.5878 120.1785 120.2276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 -1 -2 181.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5676 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 3.6074 -175.6199 74.009 -164.4735 -48.507 -41.7997 139.7787 147.3499 -35.379 -140.6431 7.1582 4.1219 151.9231 2.5836 145.8034 -138.8753 4.3444 -28.5116 -149.9594 91.7191 42.0812 -79.3666 162.3118 -175.6891 62.8631 -55.4584 159.0895 38.8977 -82.3027 89.716 -30.4758 -151.6762 -54.6369 -174.8287 63.9708 133.5141 -8.673 -7.9475 -150.1346 152.4797 -26.4989 -135.7286 45.2928 5.0162 -173.9624 -52.446 128.3447 19.1921 -160.0172 163.217 -15.9922 2.7099 -176.6283 -178.296 2.3658 18.0298 -160.1966 -99.7232 82.0505 140.6681 -37.5583 -174.8177 2.155 3.3907 -179.6366 177.8362 -1.4551 -0.3707 -179.662 177.5957 -4.0355 0.586 178.9547 -2.1007 179.9017 177.1875 -0.8101 -179.9635 -1.1152 1.618 -179.5337 1.4862 -177.341 179.4894 0.6623 177.4595 -3.082 0.1516 179.6101 -177.8801 2.9027 -0.7302 -179.9475 0.4257 179.2625 -179.0218 -0.1849 0.7418 -179.2093 179.9604 0.0093 -0.4124 178.6917 -179.2402 -0.1362 -0.1792 -179.2829 179.7713 0.6677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00159 0.00178 0.00236 0.00427 0.00612 0.01197 0.01626 0.01692 0.01738 0.01763 0.01795 0.01837 0.01860 0.01909 0.01947 0.02056 0.02135 0.02223 0.02278 0.02322 0.02383 0.02548 0.02643 0.02712 0.02733 0.02831 0.02908 0.02980 0.03025 0.03249 0.03425 0.03777 0.04355 0.04434 0.04563 0.04654 0.04957 0.05545 0.05869 0.06109 0.06232 0.06480 0.07259 0.07804 0.08769 0.09995 0.10583 0.10607 0.10841 0.11012 0.11189 0.11442 0.11741 0.11831 0.11955 0.12078 0.12104 0.12281 0.12353 0.12498 0.12536 0.13184 0.13875 0.14323 0.14802 0.15822 0.16168 0.17213 0.17631 0.18118 0.18171 0.18694 0.18934 0.19037 0.19298 0.19307 0.19467 0.20190 0.20725 0.21764 0.22154 0.23021 0.24411 0.24748 0.25121 0.26209 0.26860 0.28305 0.29544 0.29936 0.30111 0.30924 0.31968 0.32684 0.32989 0.33054 0.33111 0.33338 0.33570 0.33746 0.33776 0.34371 0.34816 0.35233 0.35585 0.35674 0.35713 0.35823 0.35856 0.35952 0.36029 0.36070 0.36099 0.36166 0.36255 0.36285 0.36650 0.39657 0.40099 0.40912 0.42024 0.43550 0.44094 0.46158 0.46436 0.46643 0.47191 0.50159 0.50976 0.59049 0.62212 0.79515 1.21094 2.35021 Angle between quadratic step and forces= 80.43 degrees. 1 2 0.00018419 0.00000004 0.00000002 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 3.30736 3.30936 2.56697 2.72042 2.29875 2.62557 2.63965 2.18022 2.85518 2.89776 2.86585 2.86690 2.90577 2.77843 2.04463 2.78279 2.04555 2.05771 2.06803 2.06751 2.06684 2.06149 2.06794 2.51584 2.04779 2.88126 2.77292 2.06586 2.62724 2.63755 2.63018 2.04394 2.63341 2.04847 2.62832 2.63596 2.04765 2.04687 2.62974 2.63660 2.63360 2.04734 2.63407 2.04536 2.63551 2.04757 2.63552 2.04855 2.04682 2.04082 2.07375 2.05403 2.09752 2.10511 2.01141 1.97323 2.13930 1.99410 2.08509 1.98006 2.01420 2.16680 2.00601 2.12157 2.03922 1.94378 1.96810 1.92442 1.90351 1.89370 1.88854 1.88342 1.91269 1.96986 1.91966 1.88209 1.88527 1.89205 2.18705 2.06283 2.03317 2.13382 1.98018 2.16910 1.98218 2.16855 2.13241 1.95837 1.83553 1.91980 1.94790 1.91603 1.88351 2.08750 2.08897 2.10630 2.07787 2.11254 2.09157 2.08281 2.09636 2.10394 2.11149 2.05658 2.11478 2.10520 2.09123 2.08623 2.07708 2.08748 2.11844 2.03410 2.13503 2.11306 2.08188 2.08338 2.11788 2.07687 2.10462 2.10162 2.10197 2.08380 2.09724 2.10530 2.07989 2.09800 2.08720 2.09751 2.09837 3.16078 3.11659 0.06296 -3.06515 1.29170 -2.87060 -0.84661 -0.72954 2.43960 2.57174 -0.61748 -2.45468 0.12493 0.07194 2.65156 0.04509 2.54475 -2.42383 0.07582 -0.49762 -2.61728 1.60080 0.73445 -1.38521 2.83288 -3.06635 1.09717 -0.96793 2.77664 0.67889 -1.43645 1.56584 -0.53190 -2.64725 -0.95359 -3.05134 1.11650 2.33026 -0.15137 -0.13871 -2.62034 2.66127 -0.46249 -2.36891 0.79051 0.08755 -3.03622 -0.91536 2.24004 0.33496 -2.79283 2.84867 -0.27912 0.04730 -3.08275 -3.11185 0.04129 0.31468 -2.79596 -1.74050 1.43205 2.45512 -0.65552 -3.05114 0.03761 0.05918 -3.13525 3.10383 -0.02540 -0.00647 -3.13569 3.09963 -0.07043 0.01023 3.12335 -0.03666 3.13988 3.09250 -0.01414 -3.14096 -0.01946 0.02824 -3.13345 0.02594 -3.09518 3.13268 0.01156 3.09725 -0.05379 0.00265 3.13479 -3.10459 0.05066 -0.01275 -3.14068 0.00743 3.12872 -3.12452 -0.00323 0.01295 -3.12779 3.14090 0.00016 -0.00720 3.11876 -3.12833 -0.00238 -0.00313 -3.12908 3.13760 0.01165 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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2.62558 2.63964 2.18022 2.85515 2.89776 2.86584 2.86691 2.90580 2.77843 2.04463 2.78279 2.04555 2.05771 2.06803 2.06751 2.06684 2.06149 2.06794 2.51584 2.04779 2.88124 2.77292 2.06585 2.62725 2.63755 2.63018 2.04394 2.63341 2.04847 2.62832 2.63596 2.04765 2.04687 2.62974 2.63659 2.63360 2.04734 2.63407 2.04536 2.63552 2.04757 2.63552 2.04855 2.04682 2.04081 2.07372 2.05406 2.09750 2.10511 2.01138 1.97323 2.13933 1.99409 2.08511 1.98002 2.01419 2.16680 2.00601 2.12155 2.03923 1.94379 1.96810 1.92442 1.90351 1.89370 1.88855 1.88342 1.91269 1.96985 1.91965 1.88210 1.88528 1.89206 2.18704 2.06284 2.03317 2.13381 1.98019 2.16910 1.98218 2.16855 2.13241 1.95838 1.83550 1.91979 1.94791 1.91604 1.88352 2.08750 2.08897 2.10629 2.07787 2.11254 2.09156 2.08281 2.09637 2.10394 2.11147 2.05659 2.11479 2.10520 2.09122 2.08624 2.07708 2.08748 2.11845 2.03409 2.13504 2.11306 2.08188 2.08338 2.11788 2.07687 2.10462 2.10161 2.10197 2.08380 2.09724 2.10530 2.07989 2.09800 2.08720 2.09751 2.09837 3.16077 3.11658 0.06290 -3.06519 1.29164 -2.87067 -0.84668 -0.72976 2.43936 2.57201 -0.61719 -2.45466 0.12498 0.07198 2.65162 0.04501 2.54470 -2.42387 0.07582 -0.49750 -2.61716 1.60092 0.73462 -1.38505 2.83304 -3.06624 1.09728 -0.96782 2.77662 0.67888 -1.43647 1.56582 -0.53192 -2.64726 -0.95358 -3.05132 1.11652 2.33024 -0.15140 -0.13870 -2.62034 2.66163 -0.46217 -2.36853 0.79086 0.08788 -3.03592 -0.91524 2.24017 0.33504 -2.79273 2.84876 -0.27901 0.04731 -3.08282 -3.11181 0.04125 0.31475 -2.79588 -1.74040 1.43216 2.45518 -0.65544 -3.05113 0.03760 0.05918 -3.13527 3.10381 -0.02541 -0.00647 -3.13569 3.09962 -0.07043 0.01024 3.12337 -0.03666 3.13987 3.09250 -0.01415 -3.14095 -0.01946 0.02823 -3.13346 0.02594 -3.09518 3.13269 0.01157 3.09729 -0.05376 0.00265 3.13479 -3.10463 0.05062 -0.01276 -3.14069 0.00743 3.12872 -3.12452 -0.00323 0.01295 -3.12779 3.14092 0.00017 -0.00720 3.11875 -3.12833 -0.00238 -0.00313 -3.12907 3.13760 0.01166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001051 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.418188e-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 1.7502 1.7512 1.3584 1.4396 1.2164 1.3894 1.3968 1.1537 1.5109 1.5334 1.5165 1.5171 1.5377 1.4703 1.082 1.4726 1.0825 1.0889 1.0944 1.0941 1.0937 1.0909 1.0943 1.3313 1.0836 1.5247 1.4674 1.0932 1.3903 1.3957 1.3918 1.0816 1.3935 1.084 1.3908 1.3949 1.0836 1.0832 1.3916 1.3952 1.3936 1.0834 1.3939 1.0824 1.3947 1.0835 1.3947 1.084 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.9302 118.8171 117.6873 120.1788 120.6137 115.2456 113.0577 122.5729 114.2534 119.467 113.449 115.405 124.1486 114.9358 121.5573 116.8386 111.3701 112.7641 110.2609 109.0633 108.501 108.2054 107.9118 109.589 112.8645 109.9882 107.8359 108.0183 108.4066 125.3089 118.1916 116.4922 122.259 113.456 124.2801 113.5703 124.2486 122.1782 112.2066 105.1684 109.9965 111.6065 109.7806 107.9169 119.6048 119.689 120.6822 119.0533 121.0395 119.8382 119.3362 120.1129 120.5471 120.9796 117.8333 121.1678 120.6191 119.8185 119.5324 119.0082 119.6039 121.3777 116.5452 122.3282 121.0693 119.283 119.3691 121.3456 118.9959 120.5857 120.4138 120.4339 119.393 120.1628 120.6246 119.169 120.2064 119.5878 120.1785 120.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.0994 -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 3.6074 -175.6199 74.009 -164.4735 -48.507 -41.7997 139.7787 147.3499 -35.379 -140.6431 7.1582 4.1219 151.9231 2.5836 145.8034 -138.8753 4.3444 -28.5116 -149.9594 91.7191 42.0812 -79.3666 162.3118 -175.6891 62.8631 -55.4584 159.0895 38.8977 -82.3027 89.716 -30.4758 -151.6762 -54.6369 -174.8287 63.9708 133.5141 -8.673 -7.9475 -150.1346 152.4797 -26.4989 -135.7286 45.2928 5.0162 -173.9624 -52.446 128.3447 19.1921 -160.0172 163.217 -15.9922 2.7099 -176.6283 -178.296 2.3658 18.0298 -160.1966 -99.7232 82.0505 140.6681 -37.5583 -174.8177 2.155 3.3907 -179.6366 177.8362 -1.4551 -0.3707 -179.662 177.5957 -4.0355 0.586 178.9547 -2.1007 179.9017 177.1875 -0.8101 -179.9635 -1.1152 1.618 -179.5337 1.4862 -177.341 179.4894 0.6623 177.4595 -3.082 0.1516 179.6101 -177.8801 2.9027 -0.7302 -179.9475 0.4257 179.2625 -179.0218 -0.1849 0.7418 -179.2093 179.9604 0.0093 -0.4124 178.6917 -179.2402 -0.1362 -0.1792 -179.2829 179.7713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2971.9798599058 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 -0.0623470260 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.929367 0.000000 4.729293 6.584726 0.000000 6.088425 7.196971 2.255853 0.000000 4.999829 6.506474 4.998078 5.210529 0.000000 6.328456 8.915770 3.318377 5.191126 6.501541 0.000000 4.610723 5.271526 3.081527 3.648961 6.889402 5.786990 0.000000 3.176325 4.108865 2.850770 3.738830 5.692952 5.591730 1.510894 0.000000 4.473978 5.229061 2.367738 2.380369 5.629061 5.586072 1.533427 1.537667 0.000000 5.282581 6.431544 3.060403 4.123139 7.608623 4.996638 1.516541 2.590756 2.649492 0.000000 5.516558 5.407701 4.532095 4.623980 8.015914 7.258362 1.517099 2.624680 2.576309 2.530553 0.000000 2.730974 2.706017 4.178138 4.784832 5.817581 6.867086 2.614663 1.470283 2.598160 3.867075 3.067328 0.000000 5.062375 6.335126 1.358383 1.216445 5.105687 4.625947 2.656137 2.627365 1.472592 3.134056 3.863957 3.823066 0.000000 1.750182 1.751238 4.878782 5.728204 5.577594 7.198825 3.817980 2.489354 3.746009 4.882346 4.332965 1.331326 4.758308 0.000000 5.713712 7.797665 1.439583 2.672808 4.937846 2.620783 4.482104 4.265638 3.697542 4.261255 5.904224 5.532664 2.385146 6.110291 0.000000 5.733151 7.816614 2.460943 3.089121 3.678207 3.473576 5.430659 4.877657 4.347504 5.515191 6.816913 5.884982 3.072439 6.257630 1.524698 0.000000 5.912417 8.328054 2.308899 4.062359 5.722295 1.153721 5.072253 4.865149 4.655492 4.484531 6.551872 6.164538 3.567232 6.601123 1.467368 2.474985 0.000000 4.746754 6.747371 2.786923 3.420798 2.420411 4.294916 5.321885 4.426706 4.144142 5.705685 6.657454 5.144590 3.212094 5.312751 2.520308 1.390278 3.384086 0.000000 7.036501 9.105544 3.729010 3.917524 4.168354 4.067271 6.711316 6.243328 5.585702 6.730539 8.057319 7.235810 4.220704 7.597857 2.526024 1.395731 3.235915 2.421006 0.000000 5.389313 7.191953 4.154665 4.390044 1.389391 5.443066 6.521312 5.522005 5.241757 7.037595 7.766711 5.991763 4.394982 5.988243 3.794656 2.397805 4.614040 1.391833 2.779360 0.000000 7.462401 9.430421 4.842943 4.823024 3.656775 5.243025 7.706288 7.063721 6.457899 7.896070 9.009459 7.860410 5.198448 8.075239 3.804691 2.407461 4.494235 2.787975 1.393540 2.400376 0.000000 6.751621 8.567827 5.023450 5.024810 2.381045 5.850877 7.630651 6.763697 6.316663 8.037647 8.885257 7.323550 5.275767 7.373270 4.311747 2.788213 5.076107 2.423927 2.422349 1.390849 1.394891 0.000000 4.335219 5.336569 4.911650 4.948539 1.396841 6.999393 6.191444 4.937686 4.939023 7.136092 7.145601 4.801570 4.753783 4.559982 5.231418 4.243768 6.146051 2.909950 5.002602 2.398441 4.722022 3.558746 0.000000 3.875559 4.571929 5.785970 6.063517 2.371734 7.769337 6.639507 5.241281 5.586884 7.651192 7.487140 4.759265 5.687506 4.164475 6.270298 5.399109 7.026379 4.016616 6.241340 3.579306 5.958589 4.737830 1.391596 0.000000 4.743613 5.325317 4.533552 4.031184 2.445864 7.138376 5.510344 4.460489 4.124534 6.587362 6.318462 4.378608 4.008843 4.497073 4.998497 4.203989 6.148856 3.092713 5.001508 2.905620 4.904116 3.967605 1.395227 2.426357 0.000000 3.850130 3.599312 6.262153 6.382700 3.653838 8.588960 6.455806 5.090550 5.522878 7.646721 7.047444 4.261229 5.956913 3.623029 6.992998 6.324950 7.813341 4.991775 7.278470 4.754816 7.113083 5.950555 2.403328 1.393644 2.793377 0.000000 4.706589 4.503335 5.124785 4.503608 3.700836 8.017050 5.283165 4.274482 4.036359 6.577068 5.787740 3.820921 4.384077 3.986327 5.878785 5.341562 7.030716 4.282058 6.250834 4.271181 6.260353 5.360861 2.403136 2.789253 1.393892 2.410582 0.000000 4.286206 3.550628 5.969209 5.704088 4.175790 8.703854 5.794825 4.615671 4.800879 7.128686 6.193777 3.756751 5.380145 3.518016 6.823863 6.304755 7.817570 5.105436 7.287574 5.038079 7.247375 6.215500 2.780797 2.419997 2.422520 1.394653 1.394658 0.000000 2.734491 4.450520 2.443129 3.948462 5.377386 4.726121 2.190088 1.081973 2.204353 2.687610 3.516178 2.167338 2.755767 2.707651 3.754314 4.378594 4.109096 3.953400 5.771552 5.125112 6.622128 6.360379 4.835807 5.139023 4.625113 5.226601 4.712466 5.020909 0.000000 4.974131 5.183761 3.281984 2.567499 5.776438 6.575436 2.218722 2.244787 1.082458 3.523528 2.667067 2.772639 2.121776 3.959039 4.481307 4.928287 5.588016 4.618999 6.067704 5.522495 6.803788 6.569016 4.921031 5.562450 3.880587 5.322811 3.531512 4.371100 3.101204 0.000000 4.995442 6.623440 2.392220 3.968835 7.071400 3.926610 2.182549 2.721465 2.859115 1.088891 3.487586 4.120099 2.922056 4.952960 3.458269 4.758816 3.474189 5.034519 5.966770 6.407286 7.162195 7.360757 6.774615 7.338730 6.384960 7.522175 6.589022 7.166406 2.397177 3.889453 0.000000 6.318793 7.358277 3.439731 4.079291 8.207685 5.291643 2.155680 3.459657 3.075505 1.094354 2.809591 4.732391 3.342282 5.844456 4.453472 5.803181 4.749011 6.189468 6.888074 7.521423 8.117771 8.401976 7.776687 8.416306 7.102313 8.426330 7.111617 7.801692 3.655354 3.801901 1.771878 0.000000 5.430267 6.466818 4.013303 5.203454 8.383689 5.550304 2.140269 3.094770 3.529740 1.094080 2.733550 4.132867 4.179889 5.033292 5.196676 6.446975 5.218949 6.569370 7.688073 7.895222 8.847753 8.948039 7.867737 8.235545 7.397073 8.147431 7.291833 7.682866 3.150198 4.338878 1.768360 1.769489 0.000000 6.531702 6.475069 4.863142 4.678253 8.671718 7.516214 2.147193 3.502746 3.067848 2.735662 1.093723 4.108028 4.112973 5.398238 6.122044 7.140585 6.798053 7.161659 8.285749 8.298670 9.305609 9.315055 7.863365 8.331766 6.936044 7.938790 6.458195 7.010660 4.324150 3.086395 3.764602 2.568407 3.004147 0.000000 5.508727 4.926191 4.955696 4.726757 7.797190 7.925584 2.185804 2.822312 2.695342 3.489581 1.090892 2.826039 4.093975 4.088852 6.327033 7.040245 7.132588 6.723111 8.264836 7.692556 9.087873 8.835488 6.790927 7.071177 5.874506 6.481327 5.147804 5.498590 3.864818 2.375089 4.343079 3.785188 3.765567 1.765551 0.000000 5.564037 5.330662 5.220959 5.616142 8.687034 7.660415 2.152692 3.070807 3.459812 2.814448 1.094307 3.302528 4.751319 4.396487 6.614821 7.573768 7.082660 7.371382 8.861861 8.501465 9.830321 9.675268 7.799182 7.990134 7.090725 7.485282 6.511107 6.728054 3.834426 3.655144 3.789179 3.226174 2.571487 1.770359 1.772411 0.000000 3.698214 2.795152 4.893258 5.094684 6.484789 7.771589 2.858734 2.200318 2.899237 4.270925 2.766446 1.083642 4.281844 2.057620 6.267727 6.634243 7.014857 5.922243 7.942315 6.704432 8.547430 8.002675 5.347739 5.294447 4.721097 4.572391 3.886511 3.797382 3.115900 2.708692 4.744625 4.991945 4.504108 3.775998 2.188570 3.017195 0.000000 6.686488 8.588566 2.084185 2.498351 5.688061 3.131578 4.791167 4.868648 4.016074 4.484517 6.092183 6.187845 2.602264 6.915051 1.093204 2.155911 2.082126 3.332719 2.690350 4.474412 4.039699 4.775197 5.969823 7.101364 5.554451 7.775407 6.395582 7.466122 4.522586 4.691913 3.808317 4.406833 5.479559 6.117747 6.539317 6.878983 6.801658 0.000000 3.718220 5.729249 2.436402 3.387802 2.657246 4.383156 4.532723 3.474666 3.450765 5.030074 5.857715 4.119115 2.844655 4.248197 2.730823 2.157193 3.510789 1.081606 3.406030 2.145954 3.869512 3.398655 2.687290 3.565108 2.844298 4.364282 3.793232 4.462908 2.984711 3.987000 4.424280 5.651365 5.817361 6.473576 5.912769 6.497524 4.954115 3.655912 0.000000 7.855469 9.957119 4.088354 4.218919 5.251822 3.968761 7.072927 6.807917 6.053644 6.906977 8.404444 7.925495 4.610576 8.387809 2.722522 2.154359 3.239707 3.401237 1.084003 3.862979 2.156972 3.405846 6.054951 7.300428 5.959126 8.300864 7.153252 8.241356 6.339388 6.573599 6.131375 6.920843 7.868949 8.511564 8.703445 9.214907 8.609363 2.523515 4.300853 0.000000 8.529719 10.488085 5.810206 5.655131 4.525512 5.932074 8.699494 8.116818 7.447128 8.839943 9.986163 8.928719 6.142944 9.153218 4.673001 3.390624 5.271723 3.871537 2.148902 3.382296 1.083570 2.147067 5.645137 6.871808 5.821409 8.048017 7.177245 8.186330 7.682622 7.760135 8.098899 8.991473 9.805580 10.225267 10.067560 10.830640 9.593729 4.749442 4.953060 2.483333 0.000000 7.385645 9.056635 6.065963 5.947293 2.590656 6.867956 8.563929 7.631837 7.212096 9.050440 9.768587 8.057098 6.245707 8.011892 5.394011 3.871008 6.136734 3.398681 3.410362 2.143856 2.166176 1.083157 3.820864 4.881223 4.352656 6.125513 5.717381 6.483776 7.263452 7.373865 8.397741 9.431651 9.952164 10.223710 9.640784 10.561549 8.698031 5.834134 4.282070 4.310312 2.493064 0.000000 4.048028 5.040572 6.343276 6.866798 2.566100 7.916583 7.375812 5.926099 6.407618 8.273263 8.300430 5.470309 6.437507 4.699360 6.713501 5.772934 7.294506 4.390752 6.542695 3.838098 6.164351 4.898530 2.142225 1.083407 3.400237 2.164923 3.872453 3.409147 5.664480 6.496168 7.864882 9.090789 8.802922 9.177648 7.953280 8.732742 6.101617 7.616201 4.011047 7.613850 7.032259 4.939597 0.000000 5.445579 6.206010 4.183180 3.308782 2.704913 6.802913 5.491728 4.663070 3.996030 6.459331 6.350554 4.873268 3.568034 5.211180 4.460173 3.633184 5.742127 2.792523 4.284993 2.672081 4.236588 3.508344 2.157533 3.407022 1.082358 3.875733 2.154520 3.403915 4.824076 3.755607 6.229742 6.830018 7.373356 6.819930 5.982595 7.226958 5.197252 4.853566 2.833016 5.172064 5.109569 3.992249 4.291282 0.000000 3.994363 3.337401 7.110479 7.375060 4.514604 9.308907 7.083863 5.689438 6.314689 8.270606 7.587873 4.680279 6.866584 3.809191 7.891685 7.265518 8.609695 5.916796 8.243033 5.679767 8.064652 6.870205 3.383454 2.144421 3.876856 1.083530 3.394919 2.153526 5.806744 6.135708 8.172398 9.113821 8.658518 8.540536 7.005070 7.897766 4.952674 8.720346 5.237225 9.272073 8.994399 6.993282 2.489097 4.959202 0.000000 5.392687 4.923825 5.249278 4.241378 4.582291 8.356664 5.073928 4.339324 3.823915 6.434724 5.372254 3.953763 4.269698 4.415844 6.065547 5.691109 7.315231 4.828469 6.573148 4.948988 6.687949 5.942526 3.383472 3.873264 2.142665 3.395717 1.084045 2.154418 4.969494 3.072426 6.590575 6.839437 7.180549 5.921018 4.638766 6.179698 3.775649 6.424225 4.378392 7.376301 7.568159 6.346294 4.956393 2.470211 4.295067 0.000000 4.717549 3.241464 6.644910 6.306203 5.258779 9.495299 5.977989 4.913281 5.155814 7.398725 6.117365 3.832058 5.957014 3.627502 7.621915 7.232964 8.614847 6.085905 8.256354 6.098452 8.274170 7.275497 3.863822 3.400982 3.403239 2.153361 2.153885 1.083131 5.471872 4.604590 7.579601 8.060891 7.863785 6.943074 5.299613 6.571251 3.600308 8.223479 5.381800 9.176001 9.213471 7.546385 4.306254 4.298021 2.483569 2.485369 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:2.1606,-.2952,2.2659;4.5937,-.7093,.6881;-1.4434,1.8482,.0788;-1.6557,1.4742,-2.1356;-1.4239,-3.1465,.2612;-3.4767,2.5608,2.6026;1.2529,3.131,-.683;1.4053,1.7861,-.0115;.5112,1.9171,-1.2557;.5,4.2123,.068;2.3671,3.6788,-1.5547;2.6437,.9977,-.0906;-.9473,1.7283,-1.18;3.0592,.1237,.8237;-2.8472,1.5817,.2545;-3.165,.0925,.1786;-3.1822,2.1394,1.5698;-2.1434,-.8368,.3389;-4.4705,-.3231,-.0878;-2.4247,-2.1881,.1597;-4.7439,-1.6849,-.2005;-3.7203,-2.6263,-.0931;-.1774,-2.8815,-.3107;.9306,-3.4221,.3349;-.0391,-2.1633,-1.4988;2.1974,-3.2383,-.2161;1.2356,-1.9772,-2.0314;2.3559,-2.513,-1.3967;.848,1.6839,.9103;.9105,1.5359,-2.1868;-.2485,3.8094,.7484;.0024,4.8863,-.6361;1.2116,4.8025,.6531;1.9637,4.4367,-2.2323;2.8476,2.9099,-2.1614;3.1305,4.1541,-.9312;3.2879,1.1411,-.9501;-3.4273,2.1226,-.4978;-1.1308,-.5215,.5512;-5.2589,.4096,-.2165;-5.755,-2.0163,-.4056;-3.9118,-3.6847,-.221;.7921,-3.9695,1.2595;-.9061,-1.7455,-1.9939;3.0626,-3.6482,.2914;1.3475,-1.4086,-2.9475;3.3445,-2.3546,-1.8099; 0.1952573 0.1417789 0.1026937 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= 1.07D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 8.94D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96075890980 -2050.96075891 1 2.043981850621e+03 -1.076228954993e+04 3.695412891237e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 780000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.54D+02 4.96D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 5.98D+01 1.13D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.31D+00 6.98D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 5.89D-03 6.03D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.84D-05 2.91D-04. 134 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.49D-08 1.06D-05. 56 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 5.32D-11 5.29D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 7.48D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 898 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 425.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.610 -31.370 406.970 1.756 -29.221 379.662 502.142 -31.093 424.772 6.086 -34.193 417.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157449.600S Wed Oct 9 15:18:22 2024 -101.57154 -101.56996 -19.19348 -19.17294 -19.13318 -14.33751 -10.32660 -10.29287 -10.28684 -10.24768 -10.24220 -10.23750 -10.20913 -10.20775 -10.20081 -10.20014 -10.19976 -10.18633 -10.18590 -10.18338 -10.18286 -10.17865 -10.17789 -10.17770 -10.17627 -10.17185 -10.16039 -10.15834 -9.48619 -9.48456 -7.25095 -7.24941 -7.24084 -7.24062 -7.23913 -7.23900 -1.13508 -1.08670 -1.04628 -0.93687 -0.92273 -0.89565 -0.88011 -0.86075 -0.84229 -0.81649 -0.77367 -0.77060 -0.75795 -0.75394 -0.73937 -0.72878 -0.69328 -0.67221 -0.64591 -0.63148 -0.61561 -0.60083 -0.59483 -0.58180 -0.56358 -0.55816 -0.54173 -0.52005 -0.50798 -0.50420 -0.49457 -0.48910 -0.48704 -0.48555 -0.47691 -0.47014 -0.45787 -0.44597 -0.44135 -0.43850 -0.42977 -0.42790 -0.42004 -0.41458 -0.41333 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2.62692 2.63438 2.63828 2.64126 2.65237 2.66239 2.66657 2.67016 2.68922 2.71080 2.72219 2.72643 2.73043 2.73349 2.73571 2.74787 2.75128 2.76287 2.76411 2.77304 2.77792 2.77925 2.78749 2.80254 2.80398 2.81345 2.81764 2.83016 2.83778 2.84123 2.84571 2.85054 2.86218 2.86601 2.87054 2.88283 2.89454 2.89942 2.90332 2.91528 2.91767 2.93234 2.94292 2.95140 2.96357 2.96748 2.97902 2.98291 2.98699 3.01516 3.01701 3.02024 3.04808 3.05346 3.07474 3.08809 3.10552 3.10859 3.11484 3.11818 3.13821 3.14428 3.16315 3.16625 3.17700 3.18632 3.19803 3.20563 3.22592 3.23445 3.24455 3.26051 3.28152 3.31484 3.34628 3.36147 3.36885 3.37944 3.39658 3.41151 3.42916 3.46313 3.47378 3.53817 3.54996 3.56281 3.57882 3.60354 3.62484 3.64897 3.65300 3.69156 3.70776 3.71600 3.73747 3.79665 3.82053 3.83543 3.84741 3.85905 3.90047 3.97464 3.98289 4.00235 4.01723 4.02710 4.04136 4.08548 4.11215 4.14173 4.16262 4.17452 4.17735 4.19059 4.23548 4.24146 4.31528 4.32882 4.53854 4.56736 4.63177 4.84432 4.85173 5.12235 5.13959 5.15904 5.25465 5.43389 5.43827 5.66471 5.86855 5.90223 9.80356 9.83185 23.54511 23.59550 23.63321 23.77499 23.80483 23.86933 23.89318 23.94783 23.95765 23.96879 23.97599 23.99265 24.00079 24.02266 24.07240 24.07884 24.09438 24.10459 24.18299 24.19152 24.19918 24.35493 25.97461 26.00861 26.07543 26.18248 26.64040 26.70145 35.87557 49.93871 49.98022 50.02776 215.80349 215.83600 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 0.067236 0.040983 0.149569 -0.255436 -0.052025 -0.336411 0.487014 0.097035 0.069720 -0.507972 -0.511686 -1.802466 -0.599759 1.009740 0.579405 1.027518 -0.482204 0.585051 -0.604520 -1.048315 -0.202563 -0.277476 -0.580650 -0.014453 0.152014 -0.421627 -0.046701 0.017210 0.199530 0.214736 0.158605 0.166696 0.164928 0.170540 0.157861 0.174492 0.206333 0.263740 0.211954 0.167051 0.175697 0.169837 0.164429 0.183224 0.178065 0.167485 0.166567 -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 0.067236 0.040983 0.149569 -0.255436 -0.052025 -0.336411 0.487014 0.296565 0.284455 -0.017743 -0.008792 -1.596133 -0.599759 1.009740 0.843144 1.027518 -0.482204 0.797005 -0.437469 -1.048315 -0.026866 -0.107639 -0.580650 0.149976 0.335239 -0.243562 0.120784 0.183777 -0.00000 8.47631909e-01 8.97048107e-01 -1.81627413e+00 4.88609519e+02 -3.13696391e+01 4.06970178e+02 1.75558893e+00 -2.92211174e+01 3.79661823e+02 -6.6150 -0.0004 0.0010 0.0011 5.2023 8.5246 11.7199 21.3938 25.1716 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 9.8573 21.1778 25.0244 32.8762 49.7658 58.6641 63.7855 72.2283 83.0124 84.4088 96.2433 108.8430 134.4997 154.6963 173.9878 193.2181 219.9346 224.5425 232.9215 241.5762 245.8886 274.0135 304.2764 315.3592 319.1535 326.2226 348.9226 386.5949 398.7887 414.3955 423.4943 436.3243 437.9931 469.1823 478.6707 498.4344 503.3002 521.3983 558.4545 581.9674 582.8229 625.5767 634.4903 643.2518 654.6684 666.2338 703.7519 712.1949 721.9188 759.4954 766.8619 786.9312 803.1627 823.4328 839.8667 851.1325 857.8391 889.2844 912.1528 920.0408 922.1829 929.1942 953.7888 968.4786 984.5679 986.9449 996.4403 998.4912 1005.0057 1007.6802 1014.1618 1015.5276 1023.7052 1042.9680 1047.6353 1072.9346 1101.4747 1104.0616 1106.9181 1125.7711 1152.5110 1171.1333 1175.3693 1183.6526 1188.2609 1233.0203 1239.0372 1261.9213 1265.4399 1293.6759 1309.8795 1315.4861 1321.0554 1334.0729 1346.7187 1348.4114 1357.3305 1374.8413 1412.3336 1420.8691 1447.0716 1467.0306 1474.3566 1479.2055 1480.6154 1491.0473 1499.9840 1513.3291 1517.3089 1623.0177 1625.0958 1639.3422 1641.2279 1671.2450 1693.2754 2322.6135 3026.2703 3029.9766 3076.4578 3081.8588 3086.5496 3114.2093 3134.8909 3173.8109 3179.8026 3181.3620 3182.3802 3186.4605 3191.2900 3192.0522 3195.1807 3199.5546 3202.3241 3203.6315 3206.1292 10.4883 7.3839 7.0516 6.5740 5.5447 5.5691 5.7190 6.5192 7.7844 9.8174 8.7139 5.3994 3.6143 3.7992 3.5573 2.0875 5.4470 1.9001 4.5477 1.7821 3.9090 5.2869 5.3870 3.5860 4.4087 5.2976 8.4337 5.3666 3.0656 4.9005 3.0072 4.4014 5.3521 4.3512 4.0109 3.2827 4.0729 3.7775 5.3296 7.1587 7.0341 5.9359 5.8197 5.6414 5.2695 6.2223 2.1845 1.9982 4.7016 2.3115 5.6015 3.0224 1.6799 6.5048 1.2665 4.1316 3.5756 1.8386 1.8656 1.6811 2.0342 1.6127 3.2281 4.6508 1.4910 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Gaussian 16 9-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-2.1493,-.0707,2.3207;-4.6553,-.1748,.8074;1.7317,-1.6116,.1005;1.8169,-1.2997,-2.1321;.8002,3.2989,.0971;3.9231,-1.8334,2.5825;-.7013,-3.3959,-.5261;-1.0813,-2.0741,.0994;-.2094,-2.0926,-1.1671;.2556,-4.2889,.2401;-1.7173,-4.1744,-1.3405;-2.445,-1.5289,.0307;1.191,-1.6379,-1.1454;-2.9912,-.7073,.9247;3.0666,-1.0863,.221;3.1037,.4313,.0794;3.5307,-1.5171,1.5447;1.9332,1.1646,.2377;4.3037,1.0664,-.244;1.9571,2.5357,-.0007;4.3197,2.4491,-.4161;3.1436,3.1918,-.3111;-.3903,2.7868,-.4242;-1.5623,3.1432,.236;-.4237,2.0056,-1.5797;-2.7871,2.7081,-.2668;-1.6553,1.5676,-2.0638;-2.8389,1.9165,-1.4138;-.5297,-1.8329,.9984;-.6948,-1.8306,-2.0984;.9341,-3.7277,.8807;.8509,-4.8901,-.4539;-.3209,-4.9735,.8694;-1.1985,-4.8741,-2.002;-2.3456,-3.5326,-1.9597;-2.3648,-4.7541,-.6755;-3.073,-1.8239,-.8017;3.7174,-1.5438,-.5289;1.0012,.6792,.494;5.2098,.4849,-.3706;5.2473,2.9504,-.6658;3.1343,4.2609,-.4844;-1.5039,3.7455,1.1346;.4928,1.7323,-2.0864;-3.7,2.9745,.2526;-1.6836,.9497,-2.954;-3.7916,1.563,-1.7889; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2971.9798599058 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 -0.0623470260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929367 0.000000 4.729293 6.584726 0.000000 6.088425 7.196971 2.255853 0.000000 4.999829 6.506474 4.998078 5.210529 0.000000 6.328456 8.915770 3.318377 5.191126 6.501541 0.000000 4.610723 5.271526 3.081527 3.648961 6.889402 5.786990 0.000000 3.176325 4.108865 2.850770 3.738830 5.692952 5.591730 1.510894 0.000000 4.473978 5.229061 2.367738 2.380369 5.629061 5.586072 1.533427 1.537667 0.000000 5.282581 6.431544 3.060403 4.123139 7.608623 4.996638 1.516541 2.590756 2.649492 0.000000 5.516558 5.407701 4.532095 4.623980 8.015914 7.258362 1.517099 2.624680 2.576309 2.530553 0.000000 2.730974 2.706017 4.178138 4.784832 5.817581 6.867086 2.614663 1.470283 2.598160 3.867075 3.067328 0.000000 5.062375 6.335126 1.358383 1.216445 5.105687 4.625947 2.656137 2.627365 1.472592 3.134056 3.863957 3.823066 0.000000 1.750182 1.751238 4.878782 5.728204 5.577594 7.198825 3.817980 2.489354 3.746009 4.882346 4.332965 1.331326 4.758308 0.000000 5.713712 7.797665 1.439583 2.672808 4.937846 2.620783 4.482104 4.265638 3.697542 4.261255 5.904224 5.532664 2.385146 6.110291 0.000000 5.733151 7.816614 2.460943 3.089121 3.678207 3.473576 5.430659 4.877657 4.347504 5.515191 6.816913 5.884982 3.072439 6.257630 1.524698 0.000000 5.912417 8.328054 2.308899 4.062359 5.722295 1.153721 5.072253 4.865149 4.655492 4.484531 6.551872 6.164538 3.567232 6.601123 1.467368 2.474985 0.000000 4.746754 6.747371 2.786923 3.420798 2.420411 4.294916 5.321885 4.426706 4.144142 5.705685 6.657454 5.144590 3.212094 5.312751 2.520308 1.390278 3.384086 0.000000 7.036501 9.105544 3.729010 3.917524 4.168354 4.067271 6.711316 6.243328 5.585702 6.730539 8.057319 7.235810 4.220704 7.597857 2.526024 1.395731 3.235915 2.421006 0.000000 5.389313 7.191953 4.154665 4.390044 1.389391 5.443066 6.521312 5.522005 5.241757 7.037595 7.766711 5.991763 4.394982 5.988243 3.794656 2.397805 4.614040 1.391833 2.779360 0.000000 7.462401 9.430421 4.842943 4.823024 3.656775 5.243025 7.706288 7.063721 6.457899 7.896070 9.009459 7.860410 5.198448 8.075239 3.804691 2.407461 4.494235 2.787975 1.393540 2.400376 0.000000 6.751621 8.567827 5.023450 5.024810 2.381045 5.850877 7.630651 6.763697 6.316663 8.037647 8.885257 7.323550 5.275767 7.373270 4.311747 2.788213 5.076107 2.423927 2.422349 1.390849 1.394891 0.000000 4.335219 5.336569 4.911650 4.948539 1.396841 6.999393 6.191444 4.937686 4.939023 7.136092 7.145601 4.801570 4.753783 4.559982 5.231418 4.243768 6.146051 2.909950 5.002602 2.398441 4.722022 3.558746 0.000000 3.875559 4.571929 5.785970 6.063517 2.371734 7.769337 6.639507 5.241281 5.586884 7.651192 7.487140 4.759265 5.687506 4.164475 6.270298 5.399109 7.026379 4.016616 6.241340 3.579306 5.958589 4.737830 1.391596 0.000000 4.743613 5.325317 4.533552 4.031184 2.445864 7.138376 5.510344 4.460489 4.124534 6.587362 6.318462 4.378608 4.008843 4.497073 4.998497 4.203989 6.148856 3.092713 5.001508 2.905620 4.904116 3.967605 1.395227 2.426357 0.000000 3.850130 3.599312 6.262153 6.382700 3.653838 8.588960 6.455806 5.090550 5.522878 7.646721 7.047444 4.261229 5.956913 3.623029 6.992998 6.324950 7.813341 4.991775 7.278470 4.754816 7.113083 5.950555 2.403328 1.393644 2.793377 0.000000 4.706589 4.503335 5.124785 4.503608 3.700836 8.017050 5.283165 4.274482 4.036359 6.577068 5.787740 3.820921 4.384077 3.986327 5.878785 5.341562 7.030716 4.282058 6.250834 4.271181 6.260353 5.360861 2.403136 2.789253 1.393892 2.410582 0.000000 4.286206 3.550628 5.969209 5.704088 4.175790 8.703854 5.794825 4.615671 4.800879 7.128686 6.193777 3.756751 5.380145 3.518016 6.823863 6.304755 7.817570 5.105436 7.287574 5.038079 7.247375 6.215500 2.780797 2.419997 2.422520 1.394653 1.394658 0.000000 2.734491 4.450520 2.443129 3.948462 5.377386 4.726121 2.190088 1.081973 2.204353 2.687610 3.516178 2.167338 2.755767 2.707651 3.754314 4.378594 4.109096 3.953400 5.771552 5.125112 6.622128 6.360379 4.835807 5.139023 4.625113 5.226601 4.712466 5.020909 0.000000 4.974131 5.183761 3.281984 2.567499 5.776438 6.575436 2.218722 2.244787 1.082458 3.523528 2.667067 2.772639 2.121776 3.959039 4.481307 4.928287 5.588016 4.618999 6.067704 5.522495 6.803788 6.569016 4.921031 5.562450 3.880587 5.322811 3.531512 4.371100 3.101204 0.000000 4.995442 6.623440 2.392220 3.968835 7.071400 3.926610 2.182549 2.721465 2.859115 1.088891 3.487586 4.120099 2.922056 4.952960 3.458269 4.758816 3.474189 5.034519 5.966770 6.407286 7.162195 7.360757 6.774615 7.338730 6.384960 7.522175 6.589022 7.166406 2.397177 3.889453 0.000000 6.318793 7.358277 3.439731 4.079291 8.207685 5.291643 2.155680 3.459657 3.075505 1.094354 2.809591 4.732391 3.342282 5.844456 4.453472 5.803181 4.749011 6.189468 6.888074 7.521423 8.117771 8.401976 7.776687 8.416306 7.102313 8.426330 7.111617 7.801692 3.655354 3.801901 1.771878 0.000000 5.430267 6.466818 4.013303 5.203454 8.383689 5.550304 2.140269 3.094770 3.529740 1.094080 2.733550 4.132867 4.179889 5.033292 5.196676 6.446975 5.218949 6.569370 7.688073 7.895222 8.847753 8.948039 7.867737 8.235545 7.397073 8.147431 7.291833 7.682866 3.150198 4.338878 1.768360 1.769489 0.000000 6.531702 6.475069 4.863142 4.678253 8.671718 7.516214 2.147193 3.502746 3.067848 2.735662 1.093723 4.108028 4.112973 5.398238 6.122044 7.140585 6.798053 7.161659 8.285749 8.298670 9.305609 9.315055 7.863365 8.331766 6.936044 7.938790 6.458195 7.010660 4.324150 3.086395 3.764602 2.568407 3.004147 0.000000 5.508727 4.926191 4.955696 4.726757 7.797190 7.925584 2.185804 2.822312 2.695342 3.489581 1.090892 2.826039 4.093975 4.088852 6.327033 7.040245 7.132588 6.723111 8.264836 7.692556 9.087873 8.835488 6.790927 7.071177 5.874506 6.481327 5.147804 5.498590 3.864818 2.375089 4.343079 3.785188 3.765567 1.765551 0.000000 5.564037 5.330662 5.220959 5.616142 8.687034 7.660415 2.152692 3.070807 3.459812 2.814448 1.094307 3.302528 4.751319 4.396487 6.614821 7.573768 7.082660 7.371382 8.861861 8.501465 9.830321 9.675268 7.799182 7.990134 7.090725 7.485282 6.511107 6.728054 3.834426 3.655144 3.789179 3.226174 2.571487 1.770359 1.772411 0.000000 3.698214 2.795152 4.893258 5.094684 6.484789 7.771589 2.858734 2.200318 2.899237 4.270925 2.766446 1.083642 4.281844 2.057620 6.267727 6.634243 7.014857 5.922243 7.942315 6.704432 8.547430 8.002675 5.347739 5.294447 4.721097 4.572391 3.886511 3.797382 3.115900 2.708692 4.744625 4.991945 4.504108 3.775998 2.188570 3.017195 0.000000 6.686488 8.588566 2.084185 2.498351 5.688061 3.131578 4.791167 4.868648 4.016074 4.484517 6.092183 6.187845 2.602264 6.915051 1.093204 2.155911 2.082126 3.332719 2.690350 4.474412 4.039699 4.775197 5.969823 7.101364 5.554451 7.775407 6.395582 7.466122 4.522586 4.691913 3.808317 4.406833 5.479559 6.117747 6.539317 6.878983 6.801658 0.000000 3.718220 5.729249 2.436402 3.387802 2.657246 4.383156 4.532723 3.474666 3.450765 5.030074 5.857715 4.119115 2.844655 4.248197 2.730823 2.157193 3.510789 1.081606 3.406030 2.145954 3.869512 3.398655 2.687290 3.565108 2.844298 4.364282 3.793232 4.462908 2.984711 3.987000 4.424280 5.651365 5.817361 6.473576 5.912769 6.497524 4.954115 3.655912 0.000000 7.855469 9.957119 4.088354 4.218919 5.251822 3.968761 7.072927 6.807917 6.053644 6.906977 8.404444 7.925495 4.610576 8.387809 2.722522 2.154359 3.239707 3.401237 1.084003 3.862979 2.156972 3.405846 6.054951 7.300428 5.959126 8.300864 7.153252 8.241356 6.339388 6.573599 6.131375 6.920843 7.868949 8.511564 8.703445 9.214907 8.609363 2.523515 4.300853 0.000000 8.529719 10.488085 5.810206 5.655131 4.525512 5.932074 8.699494 8.116818 7.447128 8.839943 9.986163 8.928719 6.142944 9.153218 4.673001 3.390624 5.271723 3.871537 2.148902 3.382296 1.083570 2.147067 5.645137 6.871808 5.821409 8.048017 7.177245 8.186330 7.682622 7.760135 8.098899 8.991473 9.805580 10.225267 10.067560 10.830640 9.593729 4.749442 4.953060 2.483333 0.000000 7.385645 9.056635 6.065963 5.947293 2.590656 6.867956 8.563929 7.631837 7.212096 9.050440 9.768587 8.057098 6.245707 8.011892 5.394011 3.871008 6.136734 3.398681 3.410362 2.143856 2.166176 1.083157 3.820864 4.881223 4.352656 6.125513 5.717381 6.483776 7.263452 7.373865 8.397741 9.431651 9.952164 10.223710 9.640784 10.561549 8.698031 5.834134 4.282070 4.310312 2.493064 0.000000 4.048028 5.040572 6.343276 6.866798 2.566100 7.916583 7.375812 5.926099 6.407618 8.273263 8.300430 5.470309 6.437507 4.699360 6.713501 5.772934 7.294506 4.390752 6.542695 3.838098 6.164351 4.898530 2.142225 1.083407 3.400237 2.164923 3.872453 3.409147 5.664480 6.496168 7.864882 9.090789 8.802922 9.177648 7.953280 8.732742 6.101617 7.616201 4.011047 7.613850 7.032259 4.939597 0.000000 5.445579 6.206010 4.183180 3.308782 2.704913 6.802913 5.491728 4.663070 3.996030 6.459331 6.350554 4.873268 3.568034 5.211180 4.460173 3.633184 5.742127 2.792523 4.284993 2.672081 4.236588 3.508344 2.157533 3.407022 1.082358 3.875733 2.154520 3.403915 4.824076 3.755607 6.229742 6.830018 7.373356 6.819930 5.982595 7.226958 5.197252 4.853566 2.833016 5.172064 5.109569 3.992249 4.291282 0.000000 3.994363 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7.275497 3.863822 3.400982 3.403239 2.153361 2.153885 1.083131 5.471872 4.604590 7.579601 8.060891 7.863785 6.943074 5.299613 6.571251 3.600308 8.223479 5.381800 9.176001 9.213471 7.546385 4.306254 4.298021 2.483569 2.485369 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:2.1606,-.2952,2.2659;4.5937,-.7093,.6881;-1.4434,1.8482,.0788;-1.6557,1.4742,-2.1356;-1.4239,-3.1465,.2612;-3.4767,2.5608,2.6026;1.2529,3.131,-.683;1.4053,1.7861,-.0115;.5112,1.9171,-1.2557;.5,4.2123,.068;2.3671,3.6788,-1.5547;2.6437,.9977,-.0906;-.9473,1.7283,-1.18;3.0592,.1237,.8237;-2.8472,1.5817,.2545;-3.165,.0925,.1786;-3.1822,2.1394,1.5698;-2.1434,-.8368,.3389;-4.4705,-.3231,-.0878;-2.4247,-2.1881,.1597;-4.7439,-1.6849,-.2005;-3.7203,-2.6263,-.0931;-.1774,-2.8815,-.3107;.9306,-3.4221,.3349;-.0391,-2.1633,-1.4988;2.1974,-3.2383,-.2161;1.2356,-1.9772,-2.0314;2.3559,-2.513,-1.3967;.848,1.6839,.9103;.9105,1.5359,-2.1868;-.2485,3.8094,.7484;.0024,4.8863,-.6361;1.2116,4.8025,.6531;1.9637,4.4367,-2.2323;2.8476,2.9099,-2.1614;3.1305,4.1541,-.9312;3.2879,1.1411,-.9501;-3.4273,2.1226,-.4978;-1.1308,-.5215,.5512;-5.2589,.4096,-.2165;-5.755,-2.0163,-.4056;-3.9118,-3.6847,-.221;.7921,-3.9695,1.2595;-.9061,-1.7455,-1.9939;3.0626,-3.6482,.2914;1.3475,-1.4086,-2.9475;3.3445,-2.3546,-1.8099; 0.1952573 0.1417789 0.1026937 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= 1.07D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 8.94D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96075890951 -2050.96075890950 0.000000000014 -2050.96075891 2 2.043981850836e+03 -1.076228955027e+04 3.695412891366e+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. PT2043.400S Wed Oct 9 15:26:36 2024 -101.57154 -101.56996 -19.19348 -19.17294 -19.13318 -14.33751 -10.32660 -10.29287 -10.28684 -10.24768 -10.24220 -10.23750 -10.20913 -10.20775 -10.20081 -10.20014 -10.19976 -10.18633 -10.18590 -10.18338 -10.18286 -10.17865 -10.17789 -10.17770 -10.17627 -10.17185 -10.16039 -10.15834 -9.48619 -9.48456 -7.25095 -7.24941 -7.24084 -7.24062 -7.23913 -7.23900 -1.13508 -1.08670 -1.04628 -0.93687 -0.92273 -0.89565 -0.88011 -0.86075 -0.84229 -0.81649 -0.77367 -0.77060 -0.75795 -0.75394 -0.73937 -0.72878 -0.69328 -0.67221 -0.64591 -0.63148 -0.61561 -0.60083 -0.59483 -0.58180 -0.56358 -0.55816 -0.54173 -0.52005 -0.50798 -0.50420 -0.49457 -0.48910 -0.48704 -0.48555 -0.47691 -0.47014 -0.45787 -0.44597 -0.44135 -0.43850 -0.42977 -0.42790 -0.42004 -0.41458 -0.41333 -0.40591 -0.40260 -0.39628 -0.39209 -0.38536 -0.38425 -0.37945 -0.37565 -0.37244 -0.36722 -0.36429 -0.36147 -0.35098 -0.34967 -0.34357 -0.33881 -0.33549 -0.33407 -0.33109 -0.32104 -0.31090 -0.28967 -0.27235 -0.26449 -0.26200 -0.24468 -0.23211 -0.04296 -0.03550 -0.02773 -0.01843 -0.01752 -0.01076 -0.00641 -0.00158 0.00334 0.01009 0.01400 0.01702 0.01824 0.02086 0.02840 0.03048 0.03588 0.03713 0.04014 0.04500 0.04877 0.05180 0.05486 0.05585 0.06042 0.06412 0.06880 0.07183 0.07498 0.07853 0.08265 0.08721 0.08783 0.09038 0.09288 0.09650 0.09775 0.09942 0.10120 0.10804 0.11207 0.11515 0.11771 0.12031 0.12106 0.12153 0.12526 0.12726 0.13008 0.13332 0.13702 0.13939 0.14087 0.14181 0.14290 0.14934 0.15112 0.15264 0.15524 0.15895 0.16034 0.16311 0.16582 0.16885 0.17166 0.17210 0.17337 0.17880 0.18162 0.18297 0.18509 0.18753 0.18978 0.19225 0.19497 0.19802 0.19903 0.20279 0.20547 0.20754 0.21077 0.21355 0.21429 0.21528 0.21971 0.22030 0.22278 0.22438 0.22796 0.22883 0.22903 0.23081 0.23444 0.23781 0.23863 0.24022 0.24324 0.24584 0.24653 0.24724 0.25007 0.25515 0.25536 0.25797 0.26049 0.26213 0.26290 0.26832 0.26996 0.27080 0.27167 0.27290 0.27564 0.27995 0.28096 0.28459 0.28724 0.29022 0.29090 0.29584 0.29890 0.29997 0.30258 0.30573 0.30943 0.31143 0.31283 0.31783 0.32023 0.32470 0.32682 0.33029 0.33168 0.33807 0.34105 0.34459 0.34762 0.35102 0.35417 0.35646 0.36021 0.36150 0.36522 0.37065 0.37358 0.37637 0.37957 0.38096 0.38482 0.38902 0.39570 0.39683 0.40110 0.40730 0.41411 0.42321 0.42630 0.43545 0.43918 0.44919 0.45382 0.46254 0.47077 0.47135 0.47278 0.48226 0.48537 0.48975 0.49188 0.49394 0.51521 0.51783 0.52359 0.52950 0.53087 0.53493 0.54536 0.55188 0.55767 0.56338 0.56700 0.56754 0.57455 0.58143 0.58339 0.58770 0.59326 0.59617 0.60470 0.60933 0.61563 0.62245 0.62408 0.62950 0.63219 0.63476 0.63992 0.64462 0.65052 0.65333 0.65783 0.66714 0.66935 0.67166 0.67286 0.67836 0.68284 0.68556 0.68732 0.69119 0.69568 0.69949 0.70298 0.70375 0.70636 0.71073 0.71714 0.72025 0.72363 0.72628 0.72732 0.73293 0.73426 0.73941 0.74240 0.74799 0.75257 0.76147 0.76384 0.76391 0.76957 0.77732 0.77829 0.78778 0.79570 0.80019 0.80091 0.80367 0.80620 0.80840 0.81378 0.81563 0.82260 0.82842 0.83251 0.83464 0.84063 0.84401 0.85303 0.85663 0.85771 0.86816 0.87847 0.88294 0.89098 0.89495 0.90139 0.90582 0.90961 0.91467 0.92378 0.92704 0.93124 0.93253 0.93908 0.94676 0.94966 0.95650 0.96091 0.96804 0.97100 0.97252 0.97571 0.98936 0.99599 1.00002 1.00311 1.01027 1.01290 1.01781 1.02774 1.03031 1.04428 1.04659 1.05286 1.05650 1.07122 1.07824 1.08238 1.08775 1.09206 1.10232 1.11056 1.11770 1.12452 1.12745 1.13273 1.14096 1.15514 1.15681 1.16841 1.17194 1.17956 1.19591 1.20521 1.21477 1.22098 1.22671 1.23613 1.25121 1.26371 1.27021 1.28543 1.29167 1.29890 1.31657 1.32656 1.32699 1.34379 1.34530 1.36189 1.37473 1.37680 1.38777 1.39794 1.40373 1.42282 1.43669 1.45052 1.45994 1.46911 1.47265 1.48282 1.48724 1.49747 1.50976 1.51325 1.51721 1.52436 1.52893 1.53492 1.53678 1.54480 1.54992 1.55346 1.56582 1.57343 1.57730 1.58279 1.59151 1.59619 1.60277 1.60706 1.60985 1.61698 1.62378 1.63761 1.64151 1.65767 1.65987 1.66828 1.67496 1.67818 1.67938 1.68644 1.69326 1.69929 1.71240 1.71568 1.72100 1.72609 1.72978 1.73763 1.74719 1.75910 1.76560 1.76944 1.77968 1.78224 1.78906 1.80607 1.81554 1.81942 1.82773 1.82921 1.83629 1.85155 1.85538 1.86071 1.87216 1.87302 1.89788 1.90276 1.91071 1.91281 1.92228 1.92466 1.92956 1.93334 1.94333 1.95188 1.95598 1.96455 1.97625 1.98318 1.98927 1.99711 2.00310 2.00748 2.01181 2.02066 2.02433 2.03012 2.03612 2.04375 2.05029 2.05921 2.07459 2.08020 2.08735 2.09204 2.09757 2.10543 2.11763 2.12372 2.12542 2.13782 2.15100 2.17293 2.19187 2.20105 2.21440 2.22897 2.23822 2.24951 2.25086 2.27446 2.27717 2.29071 2.31417 2.32154 2.33110 2.34115 2.34659 2.35290 2.36547 2.38174 2.39442 2.40945 2.41428 2.42634 2.43076 2.45760 2.45964 2.46429 2.48181 2.49087 2.49641 2.50272 2.51428 2.52194 2.53340 2.54638 2.54775 2.56644 2.58280 2.60779 2.62526 2.62692 2.63438 2.63828 2.64126 2.65237 2.66239 2.66657 2.67016 2.68922 2.71080 2.72219 2.72643 2.73043 2.73349 2.73571 2.74787 2.75128 2.76287 2.76411 2.77304 2.77792 2.77925 2.78749 2.80254 2.80398 2.81345 2.81764 2.83016 2.83778 2.84123 2.84571 2.85054 2.86218 2.86601 2.87054 2.88283 2.89454 2.89942 2.90332 2.91528 2.91767 2.93234 2.94292 2.95140 2.96357 2.96748 2.97902 2.98291 2.98699 3.01516 3.01701 3.02024 3.04808 3.05346 3.07474 3.08809 3.10552 3.10859 3.11484 3.11818 3.13821 3.14428 3.16315 3.16625 3.17700 3.18632 3.19803 3.20563 3.22592 3.23445 3.24455 3.26051 3.28152 3.31484 3.34628 3.36147 3.36885 3.37944 3.39658 3.41151 3.42916 3.46313 3.47378 3.53817 3.54996 3.56281 3.57882 3.60354 3.62484 3.64897 3.65300 3.69156 3.70776 3.71600 3.73747 3.79665 3.82053 3.83543 3.84741 3.85905 3.90047 3.97464 3.98289 4.00235 4.01723 4.02710 4.04136 4.08548 4.11215 4.14173 4.16262 4.17452 4.17735 4.19059 4.23548 4.24146 4.31528 4.32882 4.53854 4.56736 4.63177 4.84432 4.85173 5.12235 5.13959 5.15904 5.25465 5.43389 5.43827 5.66471 5.86855 5.90223 9.80356 9.83185 23.54511 23.59550 23.63321 23.77499 23.80483 23.86933 23.89318 23.94783 23.95765 23.96879 23.97599 23.99265 24.00079 24.02266 24.07240 24.07884 24.09438 24.10459 24.18299 24.19152 24.19918 24.35493 25.97461 26.00861 26.07543 26.18248 26.64040 26.70145 35.87557 49.93871 49.98022 50.02776 215.80349 215.83600 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 0.067236 0.040983 0.149569 -0.255436 -0.052025 -0.336411 0.487014 0.097035 0.069720 -0.507972 -0.511686 -1.802466 -0.599759 1.009740 0.579405 1.027518 -0.482204 0.585051 -0.604520 -1.048315 -0.202563 -0.277476 -0.580650 -0.014453 0.152014 -0.421627 -0.046701 0.017210 0.199530 0.214736 0.158605 0.166696 0.164928 0.170540 0.157861 0.174492 0.206333 0.263740 0.211954 0.167051 0.175697 0.169837 0.164429 0.183224 0.178065 0.167485 0.166567 -0.00000 2.1545 2.2801 -4.6165 5.5814 -168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478 12.0024 4.1606 -16.1630 13.1315 2.7028 -12.3478 -56.3066 50.4940 -26.1999 41.4241 -40.4971 -83.6228 80.4053 -34.5882 -22.0963 15.9591 -7206.2086 -5504.4880 -1905.1873 165.2267 203.5783 133.7002 -229.2908 107.4486 -131.6088 -2115.2108 -1819.9144 -1329.6746 -132.7898 160.0364 144.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction CypermethrinCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9607589 RMSD=1.008e-09 Dipole=-0.7132072,-1.1130253,-1.7534358 Quadrupole=5.0108972,7.4946433,-12.5055405,10.1848536,-4.5194454,7.5789194 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.1493090322 -0.0706542822 2.3207372186 0 -4.655349093 -0.1747665196 0.8074255497 0 1.7316978265 -1.6116035627 0.1004956819 0 1.8169327469 -1.2996611782 -2.1320586547 0 0.8002172415 3.298907017 0.0970833189 0 3.9230510531 -1.8334015439 2.5825118705 0 -0.7012697258 -3.3959463293 -0.5260824806 0 -1.0812989281 -2.074135775 0.0993738442 0 -0.209438152 -2.0926400481 -1.1670916732 0 0.2555809916 -4.2888501826 0.2401140496 0 -1.7172639971 -4.1744046278 -1.3405449068 0 -2.4450392818 -1.5289450228 0.0307265626 0 1.1910002369 -1.6378587764 -1.145362044 0 -2.991179278 -0.7073354909 0.924660902 0 3.0666105132 -1.0863454947 0.2209614311 0 3.103655127 0.4313179407 0.079439932 0 3.5306842319 -1.517068719 1.5446992787 0 1.9331531901 1.1646426528 0.2376583788 0 4.3037271971 1.0663625187 -0.2439962615 0 1.9570996622 2.5357085218 -0.0006794094 0 4.3196642122 2.4491381779 -0.4161322887 0 3.1435667721 3.1917572588 -0.3110913308 0 -0.3902596175 2.7868414274 -0.4241824029 0 -1.5623243943 3.1432380384 0.2359577595 0 -0.4237260851 2.0056057066 -1.5796946381 0 -2.7871338031 2.708098776 -0.2667731083 0 -1.6553042525 1.5676365172 -2.063774591 0 -2.8389196404 1.9165220545 -1.4138480652 0 -0.5296640542 -1.8328965914 0.9983558653 0 -0.6948482015 -1.830583478 -2.0984452572 0 0.9340626719 -3.7276607976 0.8807483831 0 0.8509036139 -4.8901043196 -0.4539278309 0 -0.320850242 -4.973518465 0.8693733564 0 -1.1984670614 -4.8740845601 -2.0020030689 0 -2.3455710433 -3.5326170872 -1.9597258876 0 -2.3647734148 -4.7540704383 -0.6755430952 0 -3.0729772275 -1.823884271 -0.8017308256 0 3.7174328502 -1.5438276077 -0.5288620949 0 1.0012255363 0.679169193 0.4939756353 0 5.2098102378 0.4849353059 -0.3705597525 0 5.2473350583 2.9503748413 -0.6657578617 0 3.1342927693 4.2609199933 -0.4843965506 0 -1.5038872884 3.7455122941 1.1346351755 0 0.4927968624 1.7322719106 -2.0864229885 0 -3.700029865 2.9744763078 0.2525537931 0 -1.6836306229 0.9497228004 -2.954018549 0 -3.7915748669 1.5630469125 -1.7889161445 Gaussian 16 9-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-2.1493,-.0707,2.3207;-4.6553,-.1748,.8074;1.7317,-1.6116,.1005;1.8169,-1.2997,-2.1321;.8002,3.2989,.0971;3.9231,-1.8334,2.5825;-.7013,-3.3959,-.5261;-1.0813,-2.0741,.0994;-.2094,-2.0926,-1.1671;.2556,-4.2889,.2401;-1.7173,-4.1744,-1.3405;-2.445,-1.5289,.0307;1.191,-1.6379,-1.1454;-2.9912,-.7073,.9247;3.0666,-1.0863,.221;3.1037,.4313,.0794;3.5307,-1.5171,1.5447;1.9332,1.1646,.2377;4.3037,1.0664,-.244;1.9571,2.5357,-.0007;4.3197,2.4491,-.4161;3.1436,3.1918,-.3111;-.3903,2.7868,-.4242;-1.5623,3.1432,.236;-.4237,2.0056,-1.5797;-2.7871,2.7081,-.2668;-1.6553,1.5676,-2.0638;-2.8389,1.9165,-1.4138;-.5297,-1.8329,.9984;-.6948,-1.8306,-2.0984;.9341,-3.7277,.8807;.8509,-4.8901,-.4539;-.3209,-4.9735,.8694;-1.1985,-4.8741,-2.002;-2.3456,-3.5326,-1.9597;-2.3648,-4.7541,-.6755;-3.073,-1.8239,-.8017;3.7174,-1.5438,-.5289;1.0012,.6792,.494;5.2098,.4849,-.3706;5.2473,2.9504,-.6658;3.1343,4.2609,-.4844;-1.5039,3.7455,1.1346;.4928,1.7323,-2.0864;-3.7,2.9745,.2526;-1.6836,.9497,-2.954;-3.7916,1.563,-1.7889; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2971.9798599058 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 -0.0623470260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929367 0.000000 4.729293 6.584726 0.000000 6.088425 7.196971 2.255853 0.000000 4.999829 6.506474 4.998078 5.210529 0.000000 6.328456 8.915770 3.318377 5.191126 6.501541 0.000000 4.610723 5.271526 3.081527 3.648961 6.889402 5.786990 0.000000 3.176325 4.108865 2.850770 3.738830 5.692952 5.591730 1.510894 0.000000 4.473978 5.229061 2.367738 2.380369 5.629061 5.586072 1.533427 1.537667 0.000000 5.282581 6.431544 3.060403 4.123139 7.608623 4.996638 1.516541 2.590756 2.649492 0.000000 5.516558 5.407701 4.532095 4.623980 8.015914 7.258362 1.517099 2.624680 2.576309 2.530553 0.000000 2.730974 2.706017 4.178138 4.784832 5.817581 6.867086 2.614663 1.470283 2.598160 3.867075 3.067328 0.000000 5.062375 6.335126 1.358383 1.216445 5.105687 4.625947 2.656137 2.627365 1.472592 3.134056 3.863957 3.823066 0.000000 1.750182 1.751238 4.878782 5.728204 5.577594 7.198825 3.817980 2.489354 3.746009 4.882346 4.332965 1.331326 4.758308 0.000000 5.713712 7.797665 1.439583 2.672808 4.937846 2.620783 4.482104 4.265638 3.697542 4.261255 5.904224 5.532664 2.385146 6.110291 0.000000 5.733151 7.816614 2.460943 3.089121 3.678207 3.473576 5.430659 4.877657 4.347504 5.515191 6.816913 5.884982 3.072439 6.257630 1.524698 0.000000 5.912417 8.328054 2.308899 4.062359 5.722295 1.153721 5.072253 4.865149 4.655492 4.484531 6.551872 6.164538 3.567232 6.601123 1.467368 2.474985 0.000000 4.746754 6.747371 2.786923 3.420798 2.420411 4.294916 5.321885 4.426706 4.144142 5.705685 6.657454 5.144590 3.212094 5.312751 2.520308 1.390278 3.384086 0.000000 7.036501 9.105544 3.729010 3.917524 4.168354 4.067271 6.711316 6.243328 5.585702 6.730539 8.057319 7.235810 4.220704 7.597857 2.526024 1.395731 3.235915 2.421006 0.000000 5.389313 7.191953 4.154665 4.390044 1.389391 5.443066 6.521312 5.522005 5.241757 7.037595 7.766711 5.991763 4.394982 5.988243 3.794656 2.397805 4.614040 1.391833 2.779360 0.000000 7.462401 9.430421 4.842943 4.823024 3.656775 5.243025 7.706288 7.063721 6.457899 7.896070 9.009459 7.860410 5.198448 8.075239 3.804691 2.407461 4.494235 2.787975 1.393540 2.400376 0.000000 6.751621 8.567827 5.023450 5.024810 2.381045 5.850877 7.630651 6.763697 6.316663 8.037647 8.885257 7.323550 5.275767 7.373270 4.311747 2.788213 5.076107 2.423927 2.422349 1.390849 1.394891 0.000000 4.335219 5.336569 4.911650 4.948539 1.396841 6.999393 6.191444 4.937686 4.939023 7.136092 7.145601 4.801570 4.753783 4.559982 5.231418 4.243768 6.146051 2.909950 5.002602 2.398441 4.722022 3.558746 0.000000 3.875559 4.571929 5.785970 6.063517 2.371734 7.769337 6.639507 5.241281 5.586884 7.651192 7.487140 4.759265 5.687506 4.164475 6.270298 5.399109 7.026379 4.016616 6.241340 3.579306 5.958589 4.737830 1.391596 0.000000 4.743613 5.325317 4.533552 4.031184 2.445864 7.138376 5.510344 4.460489 4.124534 6.587362 6.318462 4.378608 4.008843 4.497073 4.998497 4.203989 6.148856 3.092713 5.001508 2.905620 4.904116 3.967605 1.395227 2.426357 0.000000 3.850130 3.599312 6.262153 6.382700 3.653838 8.588960 6.455806 5.090550 5.522878 7.646721 7.047444 4.261229 5.956913 3.623029 6.992998 6.324950 7.813341 4.991775 7.278470 4.754816 7.113083 5.950555 2.403328 1.393644 2.793377 0.000000 4.706589 4.503335 5.124785 4.503608 3.700836 8.017050 5.283165 4.274482 4.036359 6.577068 5.787740 3.820921 4.384077 3.986327 5.878785 5.341562 7.030716 4.282058 6.250834 4.271181 6.260353 5.360861 2.403136 2.789253 1.393892 2.410582 0.000000 4.286206 3.550628 5.969209 5.704088 4.175790 8.703854 5.794825 4.615671 4.800879 7.128686 6.193777 3.756751 5.380145 3.518016 6.823863 6.304755 7.817570 5.105436 7.287574 5.038079 7.247375 6.215500 2.780797 2.419997 2.422520 1.394653 1.394658 0.000000 2.734491 4.450520 2.443129 3.948462 5.377386 4.726121 2.190088 1.081973 2.204353 2.687610 3.516178 2.167338 2.755767 2.707651 3.754314 4.378594 4.109096 3.953400 5.771552 5.125112 6.622128 6.360379 4.835807 5.139023 4.625113 5.226601 4.712466 5.020909 0.000000 4.974131 5.183761 3.281984 2.567499 5.776438 6.575436 2.218722 2.244787 1.082458 3.523528 2.667067 2.772639 2.121776 3.959039 4.481307 4.928287 5.588016 4.618999 6.067704 5.522495 6.803788 6.569016 4.921031 5.562450 3.880587 5.322811 3.531512 4.371100 3.101204 0.000000 4.995442 6.623440 2.392220 3.968835 7.071400 3.926610 2.182549 2.721465 2.859115 1.088891 3.487586 4.120099 2.922056 4.952960 3.458269 4.758816 3.474189 5.034519 5.966770 6.407286 7.162195 7.360757 6.774615 7.338730 6.384960 7.522175 6.589022 7.166406 2.397177 3.889453 0.000000 6.318793 7.358277 3.439731 4.079291 8.207685 5.291643 2.155680 3.459657 3.075505 1.094354 2.809591 4.732391 3.342282 5.844456 4.453472 5.803181 4.749011 6.189468 6.888074 7.521423 8.117771 8.401976 7.776687 8.416306 7.102313 8.426330 7.111617 7.801692 3.655354 3.801901 1.771878 0.000000 5.430267 6.466818 4.013303 5.203454 8.383689 5.550304 2.140269 3.094770 3.529740 1.094080 2.733550 4.132867 4.179889 5.033292 5.196676 6.446975 5.218949 6.569370 7.688073 7.895222 8.847753 8.948039 7.867737 8.235545 7.397073 8.147431 7.291833 7.682866 3.150198 4.338878 1.768360 1.769489 0.000000 6.531702 6.475069 4.863142 4.678253 8.671718 7.516214 2.147193 3.502746 3.067848 2.735662 1.093723 4.108028 4.112973 5.398238 6.122044 7.140585 6.798053 7.161659 8.285749 8.298670 9.305609 9.315055 7.863365 8.331766 6.936044 7.938790 6.458195 7.010660 4.324150 3.086395 3.764602 2.568407 3.004147 0.000000 5.508727 4.926191 4.955696 4.726757 7.797190 7.925584 2.185804 2.822312 2.695342 3.489581 1.090892 2.826039 4.093975 4.088852 6.327033 7.040245 7.132588 6.723111 8.264836 7.692556 9.087873 8.835488 6.790927 7.071177 5.874506 6.481327 5.147804 5.498590 3.864818 2.375089 4.343079 3.785188 3.765567 1.765551 0.000000 5.564037 5.330662 5.220959 5.616142 8.687034 7.660415 2.152692 3.070807 3.459812 2.814448 1.094307 3.302528 4.751319 4.396487 6.614821 7.573768 7.082660 7.371382 8.861861 8.501465 9.830321 9.675268 7.799182 7.990134 7.090725 7.485282 6.511107 6.728054 3.834426 3.655144 3.789179 3.226174 2.571487 1.770359 1.772411 0.000000 3.698214 2.795152 4.893258 5.094684 6.484789 7.771589 2.858734 2.200318 2.899237 4.270925 2.766446 1.083642 4.281844 2.057620 6.267727 6.634243 7.014857 5.922243 7.942315 6.704432 8.547430 8.002675 5.347739 5.294447 4.721097 4.572391 3.886511 3.797382 3.115900 2.708692 4.744625 4.991945 4.504108 3.775998 2.188570 3.017195 0.000000 6.686488 8.588566 2.084185 2.498351 5.688061 3.131578 4.791167 4.868648 4.016074 4.484517 6.092183 6.187845 2.602264 6.915051 1.093204 2.155911 2.082126 3.332719 2.690350 4.474412 4.039699 4.775197 5.969823 7.101364 5.554451 7.775407 6.395582 7.466122 4.522586 4.691913 3.808317 4.406833 5.479559 6.117747 6.539317 6.878983 6.801658 0.000000 3.718220 5.729249 2.436402 3.387802 2.657246 4.383156 4.532723 3.474666 3.450765 5.030074 5.857715 4.119115 2.844655 4.248197 2.730823 2.157193 3.510789 1.081606 3.406030 2.145954 3.869512 3.398655 2.687290 3.565108 2.844298 4.364282 3.793232 4.462908 2.984711 3.987000 4.424280 5.651365 5.817361 6.473576 5.912769 6.497524 4.954115 3.655912 0.000000 7.855469 9.957119 4.088354 4.218919 5.251822 3.968761 7.072927 6.807917 6.053644 6.906977 8.404444 7.925495 4.610576 8.387809 2.722522 2.154359 3.239707 3.401237 1.084003 3.862979 2.156972 3.405846 6.054951 7.300428 5.959126 8.300864 7.153252 8.241356 6.339388 6.573599 6.131375 6.920843 7.868949 8.511564 8.703445 9.214907 8.609363 2.523515 4.300853 0.000000 8.529719 10.488085 5.810206 5.655131 4.525512 5.932074 8.699494 8.116818 7.447128 8.839943 9.986163 8.928719 6.142944 9.153218 4.673001 3.390624 5.271723 3.871537 2.148902 3.382296 1.083570 2.147067 5.645137 6.871808 5.821409 8.048017 7.177245 8.186330 7.682622 7.760135 8.098899 8.991473 9.805580 10.225267 10.067560 10.830640 9.593729 4.749442 4.953060 2.483333 0.000000 7.385645 9.056635 6.065963 5.947293 2.590656 6.867956 8.563929 7.631837 7.212096 9.050440 9.768587 8.057098 6.245707 8.011892 5.394011 3.871008 6.136734 3.398681 3.410362 2.143856 2.166176 1.083157 3.820864 4.881223 4.352656 6.125513 5.717381 6.483776 7.263452 7.373865 8.397741 9.431651 9.952164 10.223710 9.640784 10.561549 8.698031 5.834134 4.282070 4.310312 2.493064 0.000000 4.048028 5.040572 6.343276 6.866798 2.566100 7.916583 7.375812 5.926099 6.407618 8.273263 8.300430 5.470309 6.437507 4.699360 6.713501 5.772934 7.294506 4.390752 6.542695 3.838098 6.164351 4.898530 2.142225 1.083407 3.400237 2.164923 3.872453 3.409147 5.664480 6.496168 7.864882 9.090789 8.802922 9.177648 7.953280 8.732742 6.101617 7.616201 4.011047 7.613850 7.032259 4.939597 0.000000 5.445579 6.206010 4.183180 3.308782 2.704913 6.802913 5.491728 4.663070 3.996030 6.459331 6.350554 4.873268 3.568034 5.211180 4.460173 3.633184 5.742127 2.792523 4.284993 2.672081 4.236588 3.508344 2.157533 3.407022 1.082358 3.875733 2.154520 3.403915 4.824076 3.755607 6.229742 6.830018 7.373356 6.819930 5.982595 7.226958 5.197252 4.853566 2.833016 5.172064 5.109569 3.992249 4.291282 0.000000 3.994363 3.337401 7.110479 7.375060 4.514604 9.308907 7.083863 5.689438 6.314689 8.270606 7.587873 4.680279 6.866584 3.809191 7.891685 7.265518 8.609695 5.916796 8.243033 5.679767 8.064652 6.870205 3.383454 2.144421 3.876856 1.083530 3.394919 2.153526 5.806744 6.135708 8.172398 9.113821 8.658518 8.540536 7.005070 7.897766 4.952674 8.720346 5.237225 9.272073 8.994399 6.993282 2.489097 4.959202 0.000000 5.392687 4.923825 5.249278 4.241378 4.582291 8.356664 5.073928 4.339324 3.823915 6.434724 5.372254 3.953763 4.269698 4.415844 6.065547 5.691109 7.315231 4.828469 6.573148 4.948988 6.687949 5.942526 3.383472 3.873264 2.142665 3.395717 1.084045 2.154418 4.969494 3.072426 6.590575 6.839437 7.180549 5.921018 4.638766 6.179698 3.775649 6.424225 4.378392 7.376301 7.568159 6.346294 4.956393 2.470211 4.295067 0.000000 4.717549 3.241464 6.644910 6.306203 5.258779 9.495299 5.977989 4.913281 5.155814 7.398725 6.117365 3.832058 5.957014 3.627502 7.621915 7.232964 8.614847 6.085905 8.256354 6.098452 8.274170 7.275497 3.863822 3.400982 3.403239 2.153361 2.153885 1.083131 5.471872 4.604590 7.579601 8.060891 7.863785 6.943074 5.299613 6.571251 3.600308 8.223479 5.381800 9.176001 9.213471 7.546385 4.306254 4.298021 2.483569 2.485369 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:2.1606,-.2952,2.2659;4.5937,-.7093,.6881;-1.4434,1.8482,.0788;-1.6557,1.4742,-2.1356;-1.4239,-3.1465,.2612;-3.4767,2.5608,2.6026;1.2529,3.131,-.683;1.4053,1.7861,-.0115;.5112,1.9171,-1.2557;.5,4.2123,.068;2.3671,3.6788,-1.5547;2.6437,.9977,-.0906;-.9473,1.7283,-1.18;3.0592,.1237,.8237;-2.8472,1.5817,.2545;-3.165,.0925,.1786;-3.1822,2.1394,1.5698;-2.1434,-.8368,.3389;-4.4705,-.3231,-.0878;-2.4247,-2.1881,.1597;-4.7439,-1.6849,-.2005;-3.7203,-2.6263,-.0931;-.1774,-2.8815,-.3107;.9306,-3.4221,.3349;-.0391,-2.1633,-1.4988;2.1974,-3.2383,-.2161;1.2356,-1.9772,-2.0314;2.3559,-2.513,-1.3967;.848,1.6839,.9103;.9105,1.5359,-2.1868;-.2485,3.8094,.7484;.0024,4.8863,-.6361;1.2116,4.8025,.6531;1.9637,4.4367,-2.2323;2.8476,2.9099,-2.1614;3.1305,4.1541,-.9312;3.2879,1.1411,-.9501;-3.4273,2.1226,-.4978;-1.1308,-.5215,.5512;-5.2589,.4096,-.2165;-5.755,-2.0163,-.4056;-3.9118,-3.6847,-.221;.7921,-3.9695,1.2595;-.9061,-1.7455,-1.9939;3.0626,-3.6482,.2914;1.3475,-1.4086,-2.9475;3.3445,-2.3546,-1.8099; 0.1952573 0.1417789 0.1026937 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= 1.07D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 8.94D-07 NBFU= 744 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96075890951 -2050.96075890936 0.000000000148 -2050.96075891 2 2.043981850836e+03 -1.076228955027e+04 3.695412891366e+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 4.4708 277.32 0.0194 0.000 108 109 0.67989 -2050.79645825 2 Singlet-A 4.7341 261.90 0.0672 0.000 108 109 0.10312 108 110 0.68079 3 Singlet-A 4.8649 254.85 0.0417 0.000 107 109 0.61021 107 110 0.15105 108 111 0.24367 4 Singlet-A 4.9291 251.53 0.1659 0.000 107 109 -0.22655 108 111 0.64720 5 Singlet-A 5.0435 245.83 0.0340 0.000 104 111 0.11009 105 109 -0.10897 106 111 -0.12285 106 114 0.12960 106 115 0.12992 108 112 0.60546 6 Singlet-A 5.1330 241.54 0.0558 0.000 107 109 -0.12042 107 110 0.58671 107 111 -0.11428 107 112 0.12944 107 113 0.20754 108 113 -0.15398 7 Singlet-A 5.1627 240.16 0.0042 0.000 107 109 0.16619 107 110 -0.25183 107 113 0.48825 108 113 -0.36429 8 Singlet-A 5.2960 234.11 0.0107 0.000 104 110 0.12032 104 111 0.11335 105 109 -0.38401 105 111 -0.11077 107 113 0.24344 108 112 -0.11161 108 113 0.42730 9 Singlet-A 5.3205 233.03 0.0120 0.000 105 109 0.39670 107 111 -0.20394 107 113 0.24450 108 112 0.13237 108 113 0.37811 10 Singlet-A 5.3548 231.54 0.0165 0.000 106 109 0.56691 106 110 0.13485 107 110 -0.11212 107 111 -0.23915 107 113 -0.12215 108 112 0.10656 108 114 0.14724 PT59536.300S Wed Oct 9 19:44:55 2024 -101.57154 -101.56996 -19.19348 -19.17294 -19.13318 -14.33751 -10.32660 -10.29287 -10.28684 -10.24768 -10.24220 -10.23750 -10.20913 -10.20775 -10.20081 -10.20014 -10.19976 -10.18633 -10.18590 -10.18338 -10.18286 -10.17865 -10.17789 -10.17770 -10.17627 -10.17185 -10.16039 -10.15834 -9.48619 -9.48456 -7.25095 -7.24941 -7.24084 -7.24062 -7.23913 -7.23900 -1.13508 -1.08670 -1.04628 -0.93687 -0.92273 -0.89565 -0.88011 -0.86075 -0.84229 -0.81649 -0.77367 -0.77060 -0.75795 -0.75394 -0.73937 -0.72878 -0.69328 -0.67221 -0.64591 -0.63148 -0.61561 -0.60083 -0.59483 -0.58180 -0.56358 -0.55816 -0.54173 -0.52005 -0.50798 -0.50420 -0.49457 -0.48910 -0.48704 -0.48555 -0.47691 -0.47014 -0.45787 -0.44597 -0.44135 -0.43850 -0.42977 -0.42790 -0.42004 -0.41458 -0.41333 -0.40591 -0.40260 -0.39628 -0.39209 -0.38536 -0.38425 -0.37945 -0.37565 -0.37244 -0.36722 -0.36429 -0.36147 -0.35098 -0.34967 -0.34357 -0.33881 -0.33549 -0.33407 -0.33109 -0.32104 -0.31090 -0.28967 -0.27235 -0.26449 -0.26200 -0.24468 -0.23211 -0.04296 -0.03550 -0.02773 -0.01843 -0.01752 -0.01076 -0.00641 -0.00158 0.00334 0.01009 0.01400 0.01702 0.01824 0.02086 0.02840 0.03048 0.03588 0.03713 0.04014 0.04500 0.04877 0.05180 0.05486 0.05585 0.06042 0.06412 0.06880 0.07183 0.07498 0.07853 0.08265 0.08721 0.08783 0.09038 0.09288 0.09650 0.09775 0.09942 0.10120 0.10804 0.11207 0.11515 0.11771 0.12031 0.12106 0.12153 0.12526 0.12726 0.13008 0.13332 0.13702 0.13939 0.14087 0.14181 0.14290 0.14934 0.15112 0.15264 0.15524 0.15895 0.16034 0.16311 0.16582 0.16885 0.17166 0.17210 0.17337 0.17880 0.18162 0.18297 0.18509 0.18753 0.18978 0.19225 0.19497 0.19802 0.19903 0.20279 0.20547 0.20754 0.21077 0.21355 0.21429 0.21528 0.21971 0.22030 0.22278 0.22438 0.22796 0.22883 0.22903 0.23081 0.23444 0.23781 0.23863 0.24022 0.24324 0.24584 0.24653 0.24724 0.25007 0.25515 0.25536 0.25797 0.26049 0.26213 0.26290 0.26832 0.26996 0.27080 0.27167 0.27290 0.27564 0.27995 0.28096 0.28459 0.28724 0.29022 0.29090 0.29584 0.29890 0.29997 0.30258 0.30573 0.30943 0.31143 0.31283 0.31783 0.32023 0.32470 0.32682 0.33029 0.33168 0.33807 0.34105 0.34459 0.34762 0.35102 0.35417 0.35646 0.36021 0.36150 0.36522 0.37065 0.37358 0.37637 0.37957 0.38096 0.38482 0.38902 0.39570 0.39683 0.40110 0.40730 0.41411 0.42321 0.42630 0.43545 0.43918 0.44919 0.45382 0.46254 0.47077 0.47135 0.47278 0.48226 0.48537 0.48975 0.49188 0.49394 0.51521 0.51783 0.52359 0.52950 0.53087 0.53493 0.54536 0.55188 0.55767 0.56338 0.56700 0.56754 0.57455 0.58143 0.58339 0.58770 0.59326 0.59617 0.60470 0.60933 0.61563 0.62245 0.62408 0.62950 0.63219 0.63476 0.63992 0.64462 0.65052 0.65333 0.65783 0.66714 0.66935 0.67166 0.67286 0.67836 0.68284 0.68556 0.68732 0.69119 0.69568 0.69949 0.70298 0.70375 0.70636 0.71073 0.71714 0.72025 0.72363 0.72628 0.72732 0.73293 0.73426 0.73941 0.74240 0.74799 0.75257 0.76147 0.76384 0.76391 0.76957 0.77732 0.77829 0.78778 0.79570 0.80019 0.80091 0.80367 0.80620 0.80840 0.81378 0.81563 0.82260 0.82842 0.83251 0.83464 0.84063 0.84401 0.85303 0.85663 0.85771 0.86816 0.87847 0.88294 0.89098 0.89495 0.90139 0.90582 0.90961 0.91467 0.92378 0.92704 0.93124 0.93253 0.93908 0.94676 0.94966 0.95650 0.96091 0.96804 0.97100 0.97252 0.97571 0.98936 0.99599 1.00002 1.00311 1.01027 1.01290 1.01781 1.02774 1.03031 1.04428 1.04659 1.05286 1.05650 1.07122 1.07824 1.08238 1.08775 1.09206 1.10232 1.11056 1.11770 1.12452 1.12745 1.13273 1.14096 1.15514 1.15681 1.16841 1.17194 1.17956 1.19591 1.20521 1.21477 1.22098 1.22671 1.23613 1.25121 1.26371 1.27021 1.28543 1.29167 1.29890 1.31657 1.32656 1.32699 1.34379 1.34530 1.36189 1.37473 1.37680 1.38777 1.39794 1.40373 1.42282 1.43669 1.45052 1.45994 1.46911 1.47265 1.48282 1.48724 1.49747 1.50976 1.51325 1.51721 1.52436 1.52893 1.53492 1.53678 1.54480 1.54992 1.55346 1.56582 1.57343 1.57730 1.58279 1.59151 1.59619 1.60277 1.60706 1.60985 1.61698 1.62378 1.63761 1.64151 1.65767 1.65987 1.66828 1.67496 1.67818 1.67938 1.68644 1.69326 1.69929 1.71240 1.71568 1.72100 1.72609 1.72978 1.73763 1.74719 1.75910 1.76560 1.76944 1.77968 1.78224 1.78906 1.80607 1.81554 1.81942 1.82773 1.82921 1.83629 1.85155 1.85538 1.86071 1.87216 1.87302 1.89788 1.90276 1.91071 1.91281 1.92228 1.92466 1.92956 1.93334 1.94333 1.95188 1.95598 1.96455 1.97625 1.98318 1.98927 1.99711 2.00310 2.00748 2.01181 2.02066 2.02433 2.03012 2.03612 2.04375 2.05029 2.05921 2.07459 2.08020 2.08735 2.09204 2.09757 2.10543 2.11763 2.12372 2.12542 2.13782 2.15100 2.17293 2.19187 2.20105 2.21440 2.22897 2.23822 2.24951 2.25086 2.27446 2.27717 2.29071 2.31417 2.32154 2.33110 2.34115 2.34659 2.35290 2.36547 2.38174 2.39442 2.40945 2.41428 2.42634 2.43076 2.45760 2.45964 2.46429 2.48181 2.49087 2.49641 2.50272 2.51428 2.52194 2.53340 2.54638 2.54775 2.56644 2.58280 2.60779 2.62526 2.62692 2.63438 2.63828 2.64126 2.65237 2.66239 2.66657 2.67016 2.68922 2.71080 2.72219 2.72643 2.73043 2.73349 2.73571 2.74787 2.75128 2.76287 2.76411 2.77304 2.77792 2.77925 2.78749 2.80254 2.80398 2.81345 2.81764 2.83016 2.83778 2.84123 2.84571 2.85054 2.86218 2.86601 2.87054 2.88283 2.89454 2.89942 2.90332 2.91528 2.91767 2.93234 2.94292 2.95140 2.96357 2.96748 2.97902 2.98291 2.98699 3.01516 3.01701 3.02024 3.04808 3.05346 3.07474 3.08809 3.10552 3.10859 3.11484 3.11818 3.13821 3.14428 3.16315 3.16625 3.17700 3.18632 3.19803 3.20563 3.22592 3.23445 3.24455 3.26051 3.28152 3.31484 3.34628 3.36147 3.36885 3.37944 3.39658 3.41151 3.42916 3.46313 3.47378 3.53817 3.54996 3.56281 3.57882 3.60354 3.62484 3.64897 3.65300 3.69156 3.70776 3.71600 3.73747 3.79665 3.82053 3.83543 3.84741 3.85905 3.90047 3.97464 3.98289 4.00235 4.01723 4.02710 4.04136 4.08548 4.11215 4.14173 4.16262 4.17452 4.17735 4.19059 4.23548 4.24146 4.31528 4.32882 4.53854 4.56736 4.63177 4.84432 4.85173 5.12235 5.13959 5.15904 5.25465 5.43389 5.43827 5.66471 5.86855 5.90223 9.80356 9.83185 23.54511 23.59550 23.63321 23.77499 23.80483 23.86933 23.89318 23.94783 23.95765 23.96879 23.97599 23.99265 24.00079 24.02266 24.07240 24.07884 24.09438 24.10459 24.18299 24.19152 24.19918 24.35493 25.97461 26.00861 26.07543 26.18248 26.64040 26.70145 35.87557 49.93871 49.98022 50.02776 215.80349 215.83600 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 0.067236 0.040983 0.149569 -0.255436 -0.052025 -0.336411 0.487014 0.097035 0.069720 -0.507972 -0.511686 -1.802466 -0.599759 1.009740 0.579405 1.027518 -0.482204 0.585051 -0.604520 -1.048315 -0.202563 -0.277476 -0.580650 -0.014453 0.152014 -0.421627 -0.046701 0.017210 0.199530 0.214736 0.158605 0.166696 0.164928 0.170540 0.157861 0.174492 0.206333 0.263740 0.211954 0.167051 0.175697 0.169837 0.164429 0.183224 0.178065 0.167485 0.166567 -0.00000 2.1545 2.2801 -4.6165 5.5814 -168.7715 -176.6133 -196.9369 13.1315 2.7028 -12.3478 12.0024 4.1606 -16.1630 13.1315 2.7028 -12.3478 -56.3066 50.4940 -26.1999 41.4241 -40.4971 -83.6228 80.4053 -34.5882 -22.0963 15.9591 -7206.2086 -5504.4880 -1905.1873 165.2267 203.5783 133.7002 -229.2908 107.4486 -131.6088 -2115.2108 -1819.9144 -1329.6746 -132.7898 160.0364 144.0717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9607589 RMSD=1.025e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.1493090322 -0.0706542822 2.3207372186 0 -4.655349093 -0.1747665196 0.8074255497 0 1.7316978265 -1.6116035627 0.1004956819 0 1.8169327469 -1.2996611782 -2.1320586547 0 0.8002172415 3.298907017 0.0970833189 0 3.9230510531 -1.8334015439 2.5825118705 0 -0.7012697258 -3.3959463293 -0.5260824806 0 -1.0812989281 -2.074135775 0.0993738442 0 -0.209438152 -2.0926400481 -1.1670916732 0 0.2555809916 -4.2888501826 0.2401140496 0 -1.7172639971 -4.1744046278 -1.3405449068 0 -2.4450392818 -1.5289450228 0.0307265626 0 1.1910002369 -1.6378587764 -1.145362044 0 -2.991179278 -0.7073354909 0.924660902 0 3.0666105132 -1.0863454947 0.2209614311 0 3.103655127 0.4313179407 0.079439932 0 3.5306842319 -1.517068719 1.5446992787 0 1.9331531901 1.1646426528 0.2376583788 0 4.3037271971 1.0663625187 -0.2439962615 0 1.9570996622 2.5357085218 -0.0006794094 0 4.3196642122 2.4491381779 -0.4161322887 0 3.1435667721 3.1917572588 -0.3110913308 0 -0.3902596175 2.7868414274 -0.4241824029 0 -1.5623243943 3.1432380384 0.2359577595 0 -0.4237260851 2.0056057066 -1.5796946381 0 -2.7871338031 2.708098776 -0.2667731083 0 -1.6553042525 1.5676365172 -2.063774591 0 -2.8389196404 1.9165220545 -1.4138480652 0 -0.5296640542 -1.8328965914 0.9983558653 0 -0.6948482015 -1.830583478 -2.0984452572 0 0.9340626719 -3.7276607976 0.8807483831 0 0.8509036139 -4.8901043196 -0.4539278309 0 -0.320850242 -4.973518465 0.8693733564 0 -1.1984670614 -4.8740845601 -2.0020030689 0 -2.3455710433 -3.5326170872 -1.9597258876 0 -2.3647734148 -4.7540704383 -0.6755430952 0 -3.0729772275 -1.823884271 -0.8017308256 0 3.7174328502 -1.5438276077 -0.5288620949 0 1.0012255363 0.679169193 0.4939756353 0 5.2098102378 0.4849353059 -0.3705597525 0 5.2473350583 2.9503748413 -0.6657578617 0 3.1342927693 4.2609199933 -0.4843965506 0 -1.5038872884 3.7455122941 1.1346351755 0 0.4927968624 1.7322719106 -2.0864229885 0 -3.700029865 2.9744763078 0.2525537931 0 -1.6836306229 0.9497228004 -2.954018549 0 -3.7915748669 1.5630469125 -1.7889161445 Gaussian 16 9-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-2.1493,-.0707,2.3207;-4.6553,-.1748,.8074;1.7317,-1.6116,.1005;1.8169,-1.2997,-2.1321;.8002,3.2989,.0971;3.9231,-1.8334,2.5825;-.7013,-3.3959,-.5261;-1.0813,-2.0741,.0994;-.2094,-2.0926,-1.1671;.2556,-4.2889,.2401;-1.7173,-4.1744,-1.3405;-2.445,-1.5289,.0307;1.191,-1.6379,-1.1454;-2.9912,-.7073,.9247;3.0666,-1.0863,.221;3.1037,.4313,.0794;3.5307,-1.5171,1.5447;1.9332,1.1646,.2377;4.3037,1.0664,-.244;1.9571,2.5357,-.0007;4.3197,2.4491,-.4161;3.1436,3.1918,-.3111;-.3903,2.7868,-.4242;-1.5623,3.1432,.236;-.4237,2.0056,-1.5797;-2.7871,2.7081,-.2668;-1.6553,1.5676,-2.0638;-2.8389,1.9165,-1.4138;-.5297,-1.8329,.9984;-.6948,-1.8306,-2.0984;.9341,-3.7277,.8807;.8509,-4.8901,-.4539;-.3209,-4.9735,.8694;-1.1985,-4.8741,-2.002;-2.3456,-3.5326,-1.9597;-2.3648,-4.7541,-.6755;-3.073,-1.8239,-.8017;3.7174,-1.5438,-.5289;1.0012,.6792,.494;5.2098,.4849,-.3706;5.2473,2.9504,-.6658;3.1343,4.2609,-.4844;-1.5039,3.7455,1.1346;.4928,1.7323,-2.0864;-3.7,2.9745,.2526;-1.6836,.9497,-2.954;-3.7916,1.563,-1.7889; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2971.9798599058 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 -0.0623470260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929367 0.000000 4.729293 6.584726 0.000000 6.088425 7.196971 2.255853 0.000000 4.999829 6.506474 4.998078 5.210529 0.000000 6.328456 8.915770 3.318377 5.191126 6.501541 0.000000 4.610723 5.271526 3.081527 3.648961 6.889402 5.786990 0.000000 3.176325 4.108865 2.850770 3.738830 5.692952 5.591730 1.510894 0.000000 4.473978 5.229061 2.367738 2.380369 5.629061 5.586072 1.533427 1.537667 0.000000 5.282581 6.431544 3.060403 4.123139 7.608623 4.996638 1.516541 2.590756 2.649492 0.000000 5.516558 5.407701 4.532095 4.623980 8.015914 7.258362 1.517099 2.624680 2.576309 2.530553 0.000000 2.730974 2.706017 4.178138 4.784832 5.817581 6.867086 2.614663 1.470283 2.598160 3.867075 3.067328 0.000000 5.062375 6.335126 1.358383 1.216445 5.105687 4.625947 2.656137 2.627365 1.472592 3.134056 3.863957 3.823066 0.000000 1.750182 1.751238 4.878782 5.728204 5.577594 7.198825 3.817980 2.489354 3.746009 4.882346 4.332965 1.331326 4.758308 0.000000 5.713712 7.797665 1.439583 2.672808 4.937846 2.620783 4.482104 4.265638 3.697542 4.261255 5.904224 5.532664 2.385146 6.110291 0.000000 5.733151 7.816614 2.460943 3.089121 3.678207 3.473576 5.430659 4.877657 4.347504 5.515191 6.816913 5.884982 3.072439 6.257630 1.524698 0.000000 5.912417 8.328054 2.308899 4.062359 5.722295 1.153721 5.072253 4.865149 4.655492 4.484531 6.551872 6.164538 3.567232 6.601123 1.467368 2.474985 0.000000 4.746754 6.747371 2.786923 3.420798 2.420411 4.294916 5.321885 4.426706 4.144142 5.705685 6.657454 5.144590 3.212094 5.312751 2.520308 1.390278 3.384086 0.000000 7.036501 9.105544 3.729010 3.917524 4.168354 4.067271 6.711316 6.243328 5.585702 6.730539 8.057319 7.235810 4.220704 7.597857 2.526024 1.395731 3.235915 2.421006 0.000000 5.389313 7.191953 4.154665 4.390044 1.389391 5.443066 6.521312 5.522005 5.241757 7.037595 7.766711 5.991763 4.394982 5.988243 3.794656 2.397805 4.614040 1.391833 2.779360 0.000000 7.462401 9.430421 4.842943 4.823024 3.656775 5.243025 7.706288 7.063721 6.457899 7.896070 9.009459 7.860410 5.198448 8.075239 3.804691 2.407461 4.494235 2.787975 1.393540 2.400376 0.000000 6.751621 8.567827 5.023450 5.024810 2.381045 5.850877 7.630651 6.763697 6.316663 8.037647 8.885257 7.323550 5.275767 7.373270 4.311747 2.788213 5.076107 2.423927 2.422349 1.390849 1.394891 0.000000 4.335219 5.336569 4.911650 4.948539 1.396841 6.999393 6.191444 4.937686 4.939023 7.136092 7.145601 4.801570 4.753783 4.559982 5.231418 4.243768 6.146051 2.909950 5.002602 2.398441 4.722022 3.558746 0.000000 3.875559 4.571929 5.785970 6.063517 2.371734 7.769337 6.639507 5.241281 5.586884 7.651192 7.487140 4.759265 5.687506 4.164475 6.270298 5.399109 7.026379 4.016616 6.241340 3.579306 5.958589 4.737830 1.391596 0.000000 4.743613 5.325317 4.533552 4.031184 2.445864 7.138376 5.510344 4.460489 4.124534 6.587362 6.318462 4.378608 4.008843 4.497073 4.998497 4.203989 6.148856 3.092713 5.001508 2.905620 4.904116 3.967605 1.395227 2.426357 0.000000 3.850130 3.599312 6.262153 6.382700 3.653838 8.588960 6.455806 5.090550 5.522878 7.646721 7.047444 4.261229 5.956913 3.623029 6.992998 6.324950 7.813341 4.991775 7.278470 4.754816 7.113083 5.950555 2.403328 1.393644 2.793377 0.000000 4.706589 4.503335 5.124785 4.503608 3.700836 8.017050 5.283165 4.274482 4.036359 6.577068 5.787740 3.820921 4.384077 3.986327 5.878785 5.341562 7.030716 4.282058 6.250834 4.271181 6.260353 5.360861 2.403136 2.789253 1.393892 2.410582 0.000000 4.286206 3.550628 5.969209 5.704088 4.175790 8.703854 5.794825 4.615671 4.800879 7.128686 6.193777 3.756751 5.380145 3.518016 6.823863 6.304755 7.817570 5.105436 7.287574 5.038079 7.247375 6.215500 2.780797 2.419997 2.422520 1.394653 1.394658 0.000000 2.734491 4.450520 2.443129 3.948462 5.377386 4.726121 2.190088 1.081973 2.204353 2.687610 3.516178 2.167338 2.755767 2.707651 3.754314 4.378594 4.109096 3.953400 5.771552 5.125112 6.622128 6.360379 4.835807 5.139023 4.625113 5.226601 4.712466 5.020909 0.000000 4.974131 5.183761 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7.275497 3.863822 3.400982 3.403239 2.153361 2.153885 1.083131 5.471872 4.604590 7.579601 8.060891 7.863785 6.943074 5.299613 6.571251 3.600308 8.223479 5.381800 9.176001 9.213471 7.546385 4.306254 4.298021 2.483569 2.485369 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:2.1606,-.2952,2.2659;4.5937,-.7093,.6881;-1.4434,1.8482,.0788;-1.6557,1.4742,-2.1356;-1.4239,-3.1465,.2612;-3.4767,2.5608,2.6026;1.2529,3.131,-.683;1.4053,1.7861,-.0115;.5112,1.9171,-1.2557;.5,4.2123,.068;2.3671,3.6788,-1.5547;2.6437,.9977,-.0906;-.9473,1.7283,-1.18;3.0592,.1237,.8237;-2.8472,1.5817,.2545;-3.165,.0925,.1786;-3.1822,2.1394,1.5698;-2.1434,-.8368,.3389;-4.4705,-.3231,-.0878;-2.4247,-2.1881,.1597;-4.7439,-1.6849,-.2005;-3.7203,-2.6263,-.0931;-.1774,-2.8815,-.3107;.9306,-3.4221,.3349;-.0391,-2.1633,-1.4988;2.1974,-3.2383,-.2161;1.2356,-1.9772,-2.0314;2.3559,-2.513,-1.3967;.848,1.6839,.9103;.9105,1.5359,-2.1868;-.2485,3.8094,.7484;.0024,4.8863,-.6361;1.2116,4.8025,.6531;1.9637,4.4367,-2.2323;2.8476,2.9099,-2.1614;3.1305,4.1541,-.9312;3.2879,1.1411,-.9501;-3.4273,2.1226,-.4978;-1.1308,-.5215,.5512;-5.2589,.4096,-.2165;-5.755,-2.0163,-.4056;-3.9118,-3.6847,-.221;.7921,-3.9695,1.2595;-.9061,-1.7455,-1.9939;3.0626,-3.6482,.2914;1.3475,-1.4086,-2.9475;3.3445,-2.3546,-1.8099; 0.1952573 0.1417789 0.1026937 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= 1.05D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.18D-07 NBFU= 1274 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= 1412 1412 1412 1412 1412 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96607778666 -2051.04889870712 -0.082820920454 -2051.04861180259 0.000286904523 -2051.04942348029 -0.000811677698 -2051.04946877206 -0.000045291767 -2051.04947332494 -0.000004552878 -2051.04947421064 -0.000000885708 -2051.04947428165 -0.000000071007 -2051.04947429620 -0.000000014547 -2051.04947429770 -0.000000001499 -2051.04947429725 0.000000000447 -2051.04947429770 -0.000000000446 -2051.04947430 12 2.043604490206e+03 -1.076242393746e+04 3.695835923792e+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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0.28124 0.28338 0.28518 0.28633 0.29172 0.29230 0.29912 0.30077 0.30304 0.30445 0.30725 0.31057 0.31224 0.31830 0.31933 0.32182 0.32509 0.32650 0.32979 0.33378 0.33524 0.33954 0.34125 0.34266 0.34573 0.34766 0.35009 0.35094 0.35368 0.35790 0.36054 0.36444 0.36604 0.37041 0.37304 0.37546 0.37871 0.38242 0.38542 0.39093 0.39203 0.39671 0.39940 0.39990 0.40235 0.40422 0.40903 0.41245 0.41704 0.42184 0.42310 0.42388 0.42942 0.43355 0.43555 0.44027 0.44273 0.44452 0.44815 0.44953 0.45162 0.45938 0.46052 0.46262 0.46759 0.47603 0.47852 0.48155 0.48363 0.48641 0.48950 0.49343 0.49475 0.49951 0.50148 0.50365 0.50868 0.51234 0.51484 0.51803 0.52241 0.52475 0.52759 0.53180 0.53728 0.54271 0.54567 0.54751 0.55003 0.55275 0.55692 0.56043 0.56327 0.56585 0.56710 0.57189 0.57312 0.57598 0.57668 0.57843 0.58195 0.58353 0.59038 0.59157 0.59303 0.59441 0.59695 0.59926 0.60519 0.60746 0.60876 0.61092 0.61430 0.61727 0.61934 0.62031 0.62099 0.62695 0.62850 0.63259 0.63434 0.63911 0.64382 0.64440 0.64965 0.65299 0.65487 0.65951 0.66151 0.66616 0.66843 0.66869 0.67257 0.67632 0.67828 0.67920 0.68536 0.68872 0.69025 0.69501 0.69831 0.70443 0.70720 0.70808 0.71463 0.71568 0.71926 0.72461 0.72923 0.73178 0.73467 0.73937 0.73992 0.74238 0.74981 0.75272 0.75629 0.76007 0.76432 0.77031 0.77198 0.77663 0.78190 0.78467 0.78955 0.79474 0.79688 0.79861 0.80264 0.80625 0.81067 0.81449 0.81812 0.82248 0.82560 0.82841 0.83130 0.83587 0.83761 0.84538 0.84986 0.85087 0.85703 0.86097 0.87079 0.87297 0.87865 0.88202 0.88425 0.88734 0.88935 0.89727 0.90503 0.90756 0.91116 0.91448 0.92467 0.93308 0.93749 0.94209 0.94615 0.95069 0.95309 0.96531 0.96961 0.97442 0.97630 0.98630 0.98945 0.99282 0.99525 0.99920 1.00480 1.00781 1.01380 1.01873 1.02310 1.03241 1.03522 1.03914 1.04828 1.05198 1.05493 1.05941 1.06795 1.07196 1.07704 1.08141 1.08571 1.09013 1.09418 1.09800 1.10105 1.10909 1.11308 1.11697 1.12324 1.12457 1.13101 1.13316 1.14361 1.14500 1.14759 1.15219 1.15762 1.16250 1.16425 1.16978 1.17052 1.17276 1.17744 1.17750 1.18232 1.18527 1.18861 1.19473 1.19696 1.19929 1.20562 1.21001 1.21320 1.21760 1.22030 1.22309 1.22581 1.22886 1.23113 1.23626 1.23843 1.24214 1.24342 1.24919 1.25379 1.25698 1.26132 1.26653 1.26885 1.27365 1.27840 1.27940 1.28122 1.28389 1.28608 1.28984 1.29235 1.29817 1.30226 1.30578 1.30983 1.31340 1.32140 1.32515 1.32859 1.33111 1.33407 1.33649 1.34334 1.34416 1.34717 1.35015 1.35574 1.35908 1.36056 1.36360 1.37260 1.37500 1.37959 1.38157 1.38978 1.39321 1.39589 1.39754 1.40042 1.40319 1.40328 1.40810 1.40901 1.41471 1.42128 1.42365 1.42850 1.43164 1.43495 1.44026 1.44249 1.44324 1.44429 1.45249 1.45689 1.45889 1.46301 1.47104 1.47550 1.47704 1.48002 1.48373 1.48604 1.49376 1.49865 1.50148 1.50497 1.51320 1.51899 1.52731 1.53017 1.53320 1.53655 1.54066 1.54595 1.55192 1.55612 1.56385 1.57247 1.57605 1.58350 1.58605 1.58879 1.59390 1.59690 1.60224 1.61098 1.61817 1.62209 1.62606 1.62848 1.63872 1.64389 1.65576 1.65722 1.66321 1.66485 1.66965 1.67853 1.68624 1.68719 1.69549 1.70284 1.70588 1.71107 1.72348 1.72394 1.72793 1.73173 1.74162 1.74779 1.75241 1.75806 1.76546 1.77323 1.78462 1.79301 1.79754 1.80483 1.81436 1.81863 1.82873 1.83443 1.83683 1.84430 1.85274 1.85743 1.86129 1.86719 1.87628 1.87744 1.88144 1.88754 1.89371 1.90516 1.91009 1.91497 1.92620 1.92839 1.94211 1.94817 1.94991 1.96242 1.96602 1.97098 1.98479 1.99115 2.00070 2.00237 2.00800 2.02052 2.02280 2.03218 2.04282 2.04680 2.05077 2.06098 2.06528 2.06888 2.07490 2.08217 2.08489 2.08703 2.09773 2.10107 2.10359 2.10934 2.11849 2.12132 2.12930 2.13316 2.13688 2.15321 2.15860 2.16121 2.16768 2.16991 2.18020 2.18297 2.19629 2.20027 2.20472 2.21125 2.22390 2.22940 2.23172 2.25099 2.25288 2.26612 2.27703 2.28435 2.29312 2.30134 2.31239 2.31973 2.32860 2.33513 2.34819 2.35279 2.37145 2.38567 2.39196 2.39866 2.40330 2.41135 2.41341 2.41680 2.42584 2.42734 2.43716 2.43955 2.44182 2.44657 2.45556 2.46611 2.47580 2.47780 2.48761 2.49105 2.49804 2.50489 2.51739 2.52370 2.54306 2.55000 2.55377 2.56037 2.57383 2.59974 2.60933 2.62584 2.63451 2.65030 2.65934 2.66281 2.67853 2.67940 2.69195 2.69843 2.72231 2.74346 2.75111 2.76052 2.77284 2.77508 2.79317 2.79829 2.80615 2.81429 2.81642 2.82316 2.83304 2.84279 2.84579 2.84872 2.85000 2.85667 2.86405 2.86870 2.87443 2.88002 2.88656 2.88947 2.89307 2.90026 2.91020 2.91272 2.91437 2.92465 2.93041 2.93413 2.93677 2.93965 2.94818 2.95286 2.95714 2.96893 2.96910 2.97941 2.98172 2.98729 2.99302 2.99488 3.00412 3.00992 3.01288 3.01721 3.02571 3.03068 3.03728 3.04365 3.04824 3.05663 3.06045 3.06420 3.06904 3.07350 3.08385 3.08904 3.09084 3.10280 3.10673 3.10907 3.12481 3.12669 3.13227 3.13984 3.14476 3.15855 3.16565 3.17543 3.18225 3.18412 3.19310 3.19944 3.20834 3.21624 3.22216 3.22422 3.23074 3.23566 3.24435 3.24572 3.24947 3.25778 3.26410 3.27614 3.28084 3.28414 3.28888 3.29434 3.29837 3.30194 3.30677 3.31160 3.31656 3.31990 3.32321 3.33183 3.33463 3.33900 3.34613 3.35903 3.36707 3.36908 3.37720 3.38251 3.38823 3.39195 3.39529 3.40925 3.41425 3.42072 3.42654 3.43379 3.44590 3.44921 3.45101 3.45303 3.46884 3.47605 3.47932 3.49512 3.50674 3.51378 3.52192 3.52718 3.52852 3.53912 3.54813 3.55451 3.55736 3.56078 3.56922 3.58068 3.58299 3.59034 3.59850 3.60577 3.60782 3.61227 3.62720 3.62909 3.63090 3.63764 3.64799 3.65269 3.66020 3.66707 3.66758 3.67086 3.68950 3.69269 3.69488 3.70532 3.70894 3.71296 3.73163 3.73632 3.74409 3.75100 3.75987 3.76725 3.77615 3.77920 3.78393 3.78832 3.80628 3.81199 3.81979 3.82082 3.83248 3.84014 3.84625 3.85057 3.85410 3.87036 3.88132 3.89759 3.90207 3.91533 3.92836 3.93903 3.94821 3.95441 3.98875 3.99514 4.00895 4.00940 4.02474 4.03722 4.04351 4.05765 4.07217 4.09084 4.10724 4.11970 4.13996 4.16702 4.18480 4.19327 4.19640 4.20733 4.21502 4.22457 4.23158 4.24381 4.24825 4.26381 4.26763 4.27578 4.28231 4.29179 4.30099 4.30829 4.31834 4.32921 4.33403 4.33915 4.34216 4.35177 4.35718 4.35982 4.36723 4.37207 4.37969 4.38222 4.38793 4.39282 4.39492 4.40137 4.40437 4.40913 4.41418 4.41811 4.42422 4.44338 4.45026 4.46078 4.46820 4.46943 4.47913 4.48602 4.48637 4.49757 4.51050 4.51873 4.52321 4.53205 4.54194 4.54716 4.54839 4.55256 4.56189 4.56959 4.57795 4.58756 4.59283 4.59970 4.60408 4.61358 4.61982 4.63438 4.63903 4.64886 4.65553 4.66443 4.69255 4.70832 4.71725 4.74232 4.75770 4.76532 4.77621 4.78769 4.79359 4.79953 4.81572 4.83816 4.85047 4.85844 4.87868 4.88398 4.88965 4.91027 4.95990 4.96975 4.98793 4.99916 5.00920 5.02577 5.09168 5.09495 5.13258 5.16786 5.18212 5.20107 5.20732 5.21728 5.21990 5.23966 5.24452 5.26150 5.26286 5.29167 5.30569 5.30872 5.31318 5.33210 5.35555 5.35771 5.37393 5.39590 5.44805 5.47468 5.48048 5.49177 5.51319 5.52918 5.56600 5.57325 5.57761 5.59453 5.62484 5.64517 5.65525 5.67572 5.69746 5.72197 5.72772 5.74996 5.75842 5.78247 5.79357 5.79677 5.80765 5.81386 5.83844 5.85689 5.86846 5.87458 5.88647 5.90878 5.93108 5.94094 5.95287 5.96329 5.98358 5.98726 6.00109 6.01023 6.02058 6.02544 6.10890 6.14767 6.19517 6.22113 6.29338 6.34252 6.47652 6.54775 6.61859 6.65104 6.69475 6.77199 6.81938 6.91810 7.04114 7.07041 7.09677 7.10444 7.11913 7.12959 7.14195 7.14997 7.17553 7.19249 7.19921 7.20521 7.21127 7.23132 7.23632 7.24525 7.25439 7.26256 7.26847 7.28398 7.29287 7.30710 7.31499 7.31829 7.32722 7.33387 7.34779 7.35587 7.36602 7.36822 7.37599 7.39363 7.41733 7.42872 7.43805 7.44617 7.46071 7.46472 7.47559 7.47783 7.48435 7.49407 7.50395 7.50814 7.52413 7.54894 7.56978 7.57029 7.59346 7.61235 7.63433 7.63626 7.64400 7.65563 7.66439 7.68410 7.69108 7.70822 7.71300 7.72245 7.74840 7.78155 7.81624 7.84239 7.87054 7.87419 7.91628 7.91754 7.92688 7.95490 7.96170 7.96476 7.96720 7.97710 7.98189 7.98967 8.01901 8.02849 8.03705 8.05134 8.06453 8.11824 8.12152 8.12609 8.13457 8.17482 8.19611 8.22358 8.26190 8.27205 8.28781 8.30360 8.31147 8.31924 8.35136 8.36494 8.41965 8.46275 8.46639 8.49436 8.52684 8.59590 8.60696 8.63361 8.71444 8.72104 8.74514 8.87492 9.03771 9.38435 9.40246 10.06570 10.09302 10.19686 10.19949 10.88627 10.89530 11.17934 14.42867 14.46122 14.47747 14.48604 14.49123 14.49895 14.58913 14.61611 14.68858 14.80698 14.98248 15.06000 15.10886 15.11929 15.24788 24.00201 24.08372 24.10102 24.34274 24.45605 24.58856 24.61889 24.66014 24.76371 24.96793 24.97829 24.98437 24.99184 25.15708 25.25195 25.38623 25.39743 25.41132 25.41811 25.72305 25.80676 25.81362 26.25407 26.34833 26.68194 26.74118 27.95060 28.39840 37.00942 50.26150 50.29242 50.50148 216.08669 216.12947 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 -0.936255 -0.708027 -0.390977 -0.812082 -0.869133 -1.159957 0.251266 0.172820 -0.022160 -0.483046 -0.473342 0.159706 0.500720 0.820076 1.078669 0.930244 0.662781 -0.520585 -0.750278 0.374066 -0.142814 -0.453198 0.602638 -0.136119 -0.483437 -0.219472 0.073680 -0.214839 0.166980 0.156549 0.180024 0.160281 0.154717 0.155194 0.171773 0.160995 0.177410 0.199228 0.207343 0.166005 0.158971 0.165963 0.163580 0.163650 0.149791 0.150317 0.140285 -0.00000 2.1800 2.1446 -4.4996 5.4404 -169.1366 -175.7775 -196.4627 13.4275 2.9109 -12.3414 11.3223 4.6814 -16.0038 13.4275 2.9109 -12.3414 -52.8818 47.4990 -25.6580 40.8724 -40.4279 -82.2958 79.9828 -34.8401 -21.7508 16.5974 -7214.9357 -5489.3665 -1902.1553 165.5877 206.2447 135.9579 -228.3549 110.7516 -131.3671 -2114.9201 -1814.8615 -1326.9304 -133.0571 159.6481 143.9622 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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-HAMILTON25 APULGAR 2024-10-09T00:00:00.000 0 Single Point Cypermethrin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0494743 RMSD=4.375e-09 Dipole=-0.7317398,-1.0605515,-1.7091525 Quadrupole=4.4489094,7.9277434,-12.3766527,10.2223522,-4.6555762,7.5317105 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.1493090322 -0.0706542822 2.3207372186 0 -4.655349093 -0.1747665196 0.8074255497 0 1.7316978265 -1.6116035627 0.1004956819 0 1.8169327469 -1.2996611782 -2.1320586547 0 0.8002172415 3.298907017 0.0970833189 0 3.9230510531 -1.8334015439 2.5825118705 0 -0.7012697258 -3.3959463293 -0.5260824806 0 -1.0812989281 -2.074135775 0.0993738442 0 -0.209438152 -2.0926400481 -1.1670916732 0 0.2555809916 -4.2888501826 0.2401140496 0 -1.7172639971 -4.1744046278 -1.3405449068 0 -2.4450392818 -1.5289450228 0.0307265626 0 1.1910002369 -1.6378587764 -1.145362044 0 -2.991179278 -0.7073354909 0.924660902 0 3.0666105132 -1.0863454947 0.2209614311 0 3.103655127 0.4313179407 0.079439932 0 3.5306842319 -1.517068719 1.5446992787 0 1.9331531901 1.1646426528 0.2376583788 0 4.3037271971 1.0663625187 -0.2439962615 0 1.9570996622 2.5357085218 -0.0006794094 0 4.3196642122 2.4491381779 -0.4161322887 0 3.1435667721 3.1917572588 -0.3110913308 0 -0.3902596175 2.7868414274 -0.4241824029 0 -1.5623243943 3.1432380384 0.2359577595 0 -0.4237260851 2.0056057066 -1.5796946381 0 -2.7871338031 2.708098776 -0.2667731083 0 -1.6553042525 1.5676365172 -2.063774591 0 -2.8389196404 1.9165220545 -1.4138480652 0 -0.5296640542 -1.8328965914 0.9983558653 0 -0.6948482015 -1.830583478 -2.0984452572 0 0.9340626719 -3.7276607976 0.8807483831 0 0.8509036139 -4.8901043196 -0.4539278309 0 -0.320850242 -4.973518465 0.8693733564 0 -1.1984670614 -4.8740845601 -2.0020030689 0 -2.3455710433 -3.5326170872 -1.9597258876 0 -2.3647734148 -4.7540704383 -0.6755430952 0 -3.0729772275 -1.823884271 -0.8017308256 0 3.7174328502 -1.5438276077 -0.5288620949 0 1.0012255363 0.679169193 0.4939756353 0 5.2098102378 0.4849353059 -0.3705597525 0 5.2473350583 2.9503748413 -0.6657578617 0 3.1342927693 4.2609199933 -0.4843965506 0 -1.5038872884 3.7455122941 1.1346351755 0 0.4927968624 1.7322719106 -2.0864229885 0 -3.700029865 2.9744763078 0.2525537931 0 -1.6836306229 0.9497228004 -2.954018549 0 -3.7915748669 1.5630469125 -1.7889161445