Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Cypermethrin CONF8 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1089,-5.1723,-.8806;-4.0598,-4.9555,1.2329;1.4371,-.4328,1.2412;1.3933,-1.5979,-.6712;1.6218,4.0366,-1.1561;3.7962,.2764,3.4518;-1.6341,-.686,-.5376;-1.4973,-2.1491,-.2347;-.6416,-1.1486,.5134;-1.1491,-.1965,-1.8807;-2.8257,.0899,-.0275;-2.5199,-2.8987,.5048;.8123,-1.1166,.2592;-2.8445,-4.1702,.3042;2.8223,-.2064,1.0745;3.1234,.9608,.156;3.3472,.0656,2.4159;2.1726,1.9505,-.0555;4.3759,1.0445,-.4288;2.4891,3.0324,-.867;4.6817,2.1368,-1.2272;3.7481,3.1312,-1.4498;.3797,4.061,-.5825;-.7229,3.8013,-1.3809;.2249,4.3875,.7577;-1.9952,3.8746,-.8314;-1.05,4.4462,1.2987;-2.1624,4.1899,.5088;-.9594,-2.7162,-.9858;-.9214,-.9286,1.5376;-.8027,.8366,-1.8105;-1.9723,-.2225,-2.5965;-.3385,-.7961,-2.287;-3.131,-.1972,.9781;-3.6835,-.0511,-.6872;-2.5937,1.1556,-.0012;-3.0601,-2.3867,1.2915;3.3193,-1.1045,.6913;1.1984,1.8791,.4085;5.1117,.2675,-.2644;5.658,2.2111,-1.6865;3.9796,3.9814,-2.0775;-.5818,3.5602,-2.4266;1.0937,4.5972,1.3685;-2.8574,3.6819,-1.4562;-1.1733,4.7005,2.3429;-3.1552,4.2457,.9345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491469/Gau-3535248.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491469/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7173 1.7194 1.3499 1.4134 1.1978 1.358 1.3684 1.1485 1.5004 1.5178 1.5096 1.5106 1.5142 1.4679 1.084 1.4763 1.0843 1.0919 1.0912 1.087 1.0895 1.0913 1.0909 1.3275 1.0829 1.5155 1.4659 1.0956 1.3886 1.3849 1.389 1.0815 1.3871 1.0827 1.3909 1.382 1.0816 1.0818 1.3859 1.3881 1.3878 1.0823 1.3861 1.0825 1.3869 1.0821 1.3882 1.0818 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.6773 120.2396 117.8067 120.3078 120.32 116.0107 112.7879 122.4233 114.557 118.8275 114.0544 115.3147 121.2081 115.0587 119.0618 117.065 114.3504 110.5806 109.4816 113.1559 107.7005 108.0287 107.7086 113.4149 110.4599 110.0098 107.6751 107.1427 107.9331 125.6849 118.1653 116.1477 122.9598 109.9704 127.0653 114.138 123.9482 121.9138 112.9248 105.827 110.7631 109.9145 109.2192 108.042 120.3456 118.8276 120.7895 119.2193 120.2904 120.4902 119.3406 120.478 120.1812 123.7023 115.8695 120.4253 120.6938 119.8357 119.4696 119.5267 119.5136 120.9578 118.5118 120.6734 120.7717 119.4281 119.6469 120.9176 119.2968 120.0541 120.6486 120.3419 119.5 120.158 120.4744 119.4416 120.0828 119.6825 120.1808 120.1339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 -1 -2 180.9762 estimate D2E/DX2|estimate D2E/DX2 178.1055 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 5.0373 -174.2442 80.6502 -159.0655 -42.2092 3.5875 -177.0323 -109.3711 72.997 -141.905 6.0001 2.7305 150.6355 0.7775 145.4063 -140.9094 3.7194 -149.9531 91.5361 -28.6106 -79.9536 161.5356 41.3888 62.8653 -55.6455 -175.7923 38.6994 -82.2785 158.6688 -30.5146 -151.4925 89.4548 -175.0311 63.9911 -55.0617 135.8762 -8.5792 -5.3993 -149.8546 146.0095 -34.5371 -142.4806 36.9728 -1.6736 177.7798 126.2199 -53.0246 -164.0128 16.7427 -18.6393 162.1162 -0.1034 179.8614 -179.5667 0.3982 22.2455 -159.9608 -95.6703 82.1233 145.9605 -36.2459 177.8927 -1.9979 0.1428 -179.7478 -177.3571 2.5128 0.4265 -179.7036 178.6712 -0.682 -1.4384 179.2084 -0.4651 179.8947 179.6646 0.0244 -178.7562 0.7387 0.6458 -179.8593 -0.0666 -179.554 179.5749 0.0875 -177.389 1.6316 0.2405 179.2612 177.9011 -1.8466 0.3229 -179.4248 -0.73 179.3848 -179.7379 0.3769 -0.4036 -179.9953 179.3426 -0.2491 0.6513 -179.9622 -179.4643 -0.0777 -0.0795 -179.4663 179.5096 0.1228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2804.5033052272 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= 1.05D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.75D-07 NBFU= 744 Berny optimization. local minimum Step number 29 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00064 0.00277 0.00307 0.00560 0.00849 0.01472 0.01907 0.01940 0.02015 0.02073 0.02116 0.02238 0.02244 0.02248 0.02252 0.02256 0.02257 0.02259 0.02261 0.02263 0.02265 0.02268 0.02284 0.02295 0.02308 0.02330 0.02419 0.02772 0.02895 0.03046 0.03366 0.03881 0.04457 0.04609 0.04787 0.05525 0.05570 0.05755 0.05862 0.05946 0.06469 0.06923 0.07646 0.09345 0.09899 0.10151 0.12454 0.12963 0.15505 0.15713 0.15950 0.15989 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16011 0.16023 0.16028 0.16059 0.16064 0.16078 0.16367 0.17422 0.18531 0.20101 0.21869 0.21987 0.22011 0.22042 0.22676 0.23283 0.23415 0.23548 0.24222 0.24547 0.24725 0.24932 0.25097 0.25137 0.26151 0.27542 0.29084 0.29999 0.30327 0.31178 0.31487 0.32460 0.33636 0.33989 0.34277 0.34610 0.34672 0.34705 0.34867 0.34980 0.35266 0.35373 0.35454 0.35544 0.35641 0.35681 0.35718 0.35730 0.35752 0.35775 0.35786 0.35800 0.35840 0.36017 0.36251 0.37159 0.40679 0.42651 0.43301 0.43385 0.43881 0.47211 0.47675 0.47810 0.47864 0.47904 0.48026 0.48352 0.51167 0.52751 0.53040 0.55042 0.63075 1.04436 1.33391 1.39615 -2.64821602e-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 3.29696 3.30302 2.59142 2.71369 2.27692 2.60218 2.61447 2.17689 2.86201 2.90100 2.86730 2.86788 2.88290 2.78314 2.04758 2.79067 2.04650 2.06676 2.06747 2.05878 2.06221 2.06813 2.06513 2.51865 2.04787 2.88824 2.77540 2.06840 2.62983 2.63526 2.63594 2.04054 2.63227 2.04883 2.63318 2.62921 2.04779 2.04609 2.63127 2.63603 2.63308 2.04663 2.63240 2.04637 2.63466 2.04841 2.63676 2.04846 2.04768 2.02565 2.11897 2.04947 2.10091 2.09435 2.02221 1.97813 2.14201 1.99103 2.08215 1.97619 2.01643 2.09731 2.01317 2.07695 2.06047 1.99384 1.92676 1.90738 1.96207 1.88049 1.89399 1.89107 1.97136 1.92096 1.91944 1.88372 1.88225 1.88353 2.19264 2.06315 2.02739 2.14770 1.91252 2.22226 1.99012 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-0.00007 -0.00008 0.00005 -0.00007 0.00007 -0.00005 0.00049 0.00043 0.00050 0.00044 0.00051 0.00045 -0.00005 -0.00009 0.00001 -0.00003 0.00006 0.00007 0.00000 0.00002 0.00002 -0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.29696 3.30303 2.59141 2.71368 2.27692 2.60217 2.61447 2.17689 2.86203 2.90099 2.86731 2.86787 2.88290 2.78313 2.04758 2.79067 2.04650 2.06676 2.06747 2.05877 2.06221 2.06813 2.06513 2.51865 2.04787 2.88825 2.77540 2.06839 2.62984 2.63525 2.63594 2.04054 2.63227 2.04883 2.63318 2.62921 2.04779 2.04609 2.63127 2.63603 2.63308 2.04663 2.63239 2.04637 2.63466 2.04841 2.63676 2.04846 2.04768 2.02565 2.11899 2.04944 2.10093 2.09433 2.02222 1.97814 2.14201 1.99102 2.08215 1.97619 2.01644 2.09732 2.01316 2.07696 2.06046 1.99383 1.92675 1.90739 1.96206 1.88049 1.89398 1.89108 1.97136 1.92096 1.91944 1.88372 1.88225 1.88352 2.19264 2.06315 2.02739 2.14770 1.91253 2.22226 1.99011 2.16491 2.12816 1.95823 1.85749 1.90358 1.94584 1.90232 1.89483 2.09928 2.07938 2.10448 2.08288 2.10310 2.09720 2.08412 2.10015 2.09890 2.14879 2.02713 2.10600 2.10607 2.09083 2.08628 2.08282 2.07682 2.12352 2.03957 2.13227 2.10916 2.08488 2.07531 2.12297 2.07986 2.09259 2.11073 2.10030 2.08577 2.09710 2.10413 2.08279 2.09621 2.08794 2.09830 2.09694 3.15301 3.10346 0.11265 -2.99145 1.48086 -2.66964 -0.62860 0.41004 -2.78545 -2.35069 0.86136 -2.47199 0.11174 0.06277 2.64650 0.02738 2.52672 -2.45135 0.04800 -2.69521 1.52270 -0.57768 -1.48236 2.73555 0.63518 1.01188 -1.05340 3.12942 0.64655 -1.46009 2.75022 -0.55664 -2.66327 1.54704 -3.07896 1.09760 -0.97528 2.38865 -0.15648 -0.07470 -2.61983 2.41517 -0.72274 -2.60960 0.53568 -0.16117 2.98410 2.13616 -0.96592 -2.93664 0.24447 -0.36981 2.81129 0.00171 -3.14008 3.13968 -0.00210 0.09678 -3.03464 -1.98483 1.16694 2.20696 -0.92446 -3.13227 0.00912 -0.00100 3.14039 3.13396 -0.01412 0.00257 3.13767 3.08278 -0.00257 -0.05862 3.13923 -0.00061 3.14092 -3.13571 0.00581 -3.08462 0.04912 0.00449 3.13823 -0.00289 -3.13641 3.13877 0.00525 -3.07474 0.05966 -0.00260 3.13179 3.08143 -0.06041 0.01305 -3.12880 -0.00863 3.13981 3.14037 0.00562 -0.01242 3.14019 3.12942 -0.00114 0.00922 -3.13617 -3.13926 -0.00146 0.00142 -3.13638 3.13190 -0.00590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001519 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.088513e-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 1.7447 1.7479 1.3713 1.436 1.2049 1.377 1.3835 1.152 1.5145 1.5351 1.5173 1.5176 1.5256 1.4728 1.0835 1.4768 1.083 1.0937 1.0941 1.0895 1.0913 1.0944 1.0928 1.3328 1.0837 1.5284 1.4687 1.0945 1.3916 1.3945 1.3949 1.0798 1.3929 1.0842 1.3934 1.3913 1.0836 1.0827 1.3924 1.3949 1.3934 1.083 1.393 1.0829 1.3942 1.084 1.3953 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.0612 121.4081 117.4258 120.3732 119.9977 115.8639 113.3385 122.7284 114.0778 119.2986 113.2273 115.5328 120.167 115.3461 119.0003 118.0564 114.2387 110.3951 109.2849 112.4181 107.7441 108.5174 108.3505 112.9508 110.063 109.9758 107.9292 107.8449 107.9182 125.6289 118.2097 116.1611 123.0544 109.5794 127.3261 114.0254 124.0401 121.9345 112.1984 106.4263 109.0662 111.4897 108.9952 108.5654 120.2806 119.1397 120.5771 119.3404 120.4999 120.1597 119.4115 120.3299 120.2576 123.1147 116.1474 120.6651 120.669 119.7957 119.5354 119.3365 118.993 121.6689 116.8586 122.1708 120.8456 119.4552 118.9066 121.6369 119.1673 119.8971 120.9356 120.3381 119.5055 120.1552 120.5581 119.3351 120.1038 119.6297 120.224 120.1459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 -1 180.6547 -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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0550402947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.2098769 0.0877540 0.0716132 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= 756 755 755 755 756 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= 1.05D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 3.33191169e-01 1.52293771e+00 -6.82924417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006249357 -0.008391042 -0.010141511 -0.010608829 -0.006474271 0.008226973 -0.007688346 0.004267995 0.010572148 0.006395735 -0.005709780 -0.012221929 0.003011894 0.008919545 -0.008173485 0.003229658 0.002026044 0.007667408 -0.002988186 0.004839907 -0.003574150 -0.002713612 -0.008579769 -0.003101084 0.004672076 0.002305219 0.007885649 0.002021703 0.001392956 -0.003929617 -0.002759896 0.002693813 0.002375574 0.000438930 0.004807636 0.002510973 -0.010359322 -0.001990155 0.000915504 0.001669929 0.005876736 0.000509633 0.011656028 0.000538291 0.001701965 0.000040854 -0.000820571 -0.000940156 -0.000925291 -0.002654242 -0.003038331 -0.005262618 -0.000884393 0.002607601 0.004049889 -0.003803474 0.000241981 0.005154784 -0.004021754 0.001192570 0.004680189 0.000471675 -0.002236710 0.002226598 0.003463811 -0.003276226 -0.006900123 -0.000740992 0.003386563 -0.000313059 -0.000602743 -0.005374313 0.003558244 0.002036455 0.003430163 -0.004099183 -0.001192484 -0.002949445 -0.000639359 0.001118935 0.005281928 -0.004799294 0.000375346 0.001743115 0.000887848 0.000800151 0.000556056 0.001363903 0.000151934 -0.000500597 0.000305464 0.001689261 0.000456101 -0.001908949 -0.000046458 -0.001026597 0.001981211 -0.001421195 0.000893234 0.000027276 -0.000840784 0.001158502 -0.001404266 -0.000445009 -0.001599484 0.000700426 0.001620508 -0.000303053 -0.000162618 0.000350713 0.000211380 -0.002144748 -0.000218423 -0.000517332 0.000494126 -0.000498008 -0.000298147 0.000601774 -0.000902154 0.000298193 0.001433506 0.000047863 -0.000721425 -0.001153552 0.001106913 -0.000215027 0.001421961 -0.000318037 -0.000456091 0.001335364 -0.000442119 -0.000587268 -0.001179370 -0.000292785 -0.000839418 -0.000189585 0.000426947 0.001544545 -0.001408523 -0.000038012 0.000653636 0.012221929 0.003856619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94425206200 -2050.94425636495 -0.000004302954 -2050.94425624384 0.000000121112 -2050.94425643555 -0.000000191711 -2050.94425643855 -0.000000002993 -2050.94425643953 -0.000000000982 -2050.94425643976 -0.000000000232 -2050.94425643965 0.000000000109 -2050.94425643949 0.000000000159 -2050.94425643966 -0.000000000171 -2050.94425644 10 2.044032853451e+03 -1.041892069052e+04 3.523557505741e+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) PT328991.800S 2024-09-21T00:42:13.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.407801 0.547929 0.177681 -0.151593 0.044095 -0.246207 0.076388 0.857590 -0.129883 -0.704427 -0.598383 -0.730658 -0.828192 -0.679197 0.926570 0.846927 -0.546800 0.838294 -0.086065 -1.709445 -0.201891 -0.356118 -0.394293 0.098544 -0.119065 -0.004083 -0.058485 -0.157712 0.178457 0.174353 0.166006 0.148997 0.169236 0.125975 0.154902 0.188660 0.145792 0.211196 0.166986 0.115501 0.133192 0.131150 0.137237 0.138109 0.133849 0.133031 0.128050 -0.00000 -101.57697 -101.57539 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25811 -10.22671 -10.22631 -10.21903 -10.21644 -10.21516 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19545 -10.19488 -10.19346 -10.19334 -10.18303 -10.17624 -9.49136 -9.48969 -7.25626 -7.25467 -7.24602 -7.24571 -7.24426 -7.24406 -1.14041 -1.10383 -1.05616 -0.93145 -0.92994 -0.90993 -0.89229 -0.87792 -0.84800 -0.82584 -0.78707 -0.78513 -0.77490 -0.76903 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60671 -0.58587 -0.57761 -0.57519 -0.54827 -0.53657 -0.53289 -0.51272 -0.50728 -0.50448 -0.49891 -0.49682 -0.49143 -0.48193 -0.47085 -0.46697 -0.45918 -0.45446 -0.44937 -0.44058 -0.43031 -0.42702 -0.42463 -0.42055 -0.41648 -0.40761 -0.40429 -0.39875 -0.39543 -0.39024 -0.38893 -0.38370 -0.37814 -0.37124 -0.36864 -0.36372 -0.35531 -0.35219 -0.35116 -0.34272 -0.33990 -0.33645 -0.32609 -0.31478 -0.30477 -0.28369 -0.27845 -0.27555 -0.25609 -0.24471 -0.04730 -0.04219 -0.03935 -0.03359 -0.02382 -0.02062 -0.01925 -0.01210 -0.00794 -0.00065 0.00089 0.00681 0.01375 0.01473 0.01723 0.01906 0.02295 0.02656 0.02870 0.03265 0.03360 0.03827 0.04613 0.04739 0.04842 0.05556 0.05772 0.06079 0.06682 0.06856 0.06942 0.07206 0.07841 0.08363 0.08491 0.08803 0.08964 0.09244 0.09439 0.09593 0.09870 0.09935 0.10309 0.10658 0.10854 0.11083 0.11383 0.11641 0.11847 0.11929 0.12150 0.12525 0.12751 0.12975 0.13307 0.13500 0.13513 0.14016 0.14162 0.14388 0.14525 0.14760 0.14913 0.15251 0.15276 0.15529 0.15802 0.16067 0.16285 0.16482 0.16828 0.17053 0.17412 0.17816 0.17834 0.18194 0.18375 0.18657 0.18769 0.18877 0.19217 0.19473 0.19704 0.19919 0.20034 0.20422 0.20656 0.20867 0.20901 0.21138 0.21276 0.21676 0.21845 0.22106 0.22413 0.22805 0.22953 0.23106 0.23267 0.23483 0.23724 0.23915 0.23927 0.24405 0.24577 0.24794 0.25061 0.25298 0.25503 0.25565 0.26075 0.26137 0.26696 0.26799 0.27088 0.27605 0.27700 0.27872 0.28240 0.28344 0.28541 0.28892 0.29078 0.29393 0.29566 0.29999 0.30588 0.30725 0.30983 0.31114 0.31353 0.31539 0.31725 0.32067 0.32230 0.32685 0.33201 0.33368 0.34018 0.34115 0.34589 0.35193 0.35389 0.35655 0.36089 0.36593 0.36875 0.37306 0.37614 0.38458 0.38690 0.39071 0.39474 0.39760 0.40213 0.40996 0.41403 0.42759 0.43337 0.43765 0.44001 0.44665 0.45221 0.45829 0.45957 0.46625 0.46727 0.47685 0.48598 0.48887 0.49161 0.49254 0.50194 0.51068 0.51775 0.52479 0.52824 0.53249 0.53515 0.54431 0.54958 0.55135 0.55519 0.55952 0.56296 0.56532 0.57204 0.57515 0.57595 0.57896 0.58413 0.59471 0.60147 0.60731 0.61132 0.61618 0.62099 0.62657 0.62885 0.63486 0.63885 0.64190 0.64318 0.65363 0.65582 0.65830 0.66481 0.66725 0.67141 0.67211 0.67542 0.68040 0.68398 0.68754 0.68874 0.69387 0.69546 0.70128 0.70371 0.70541 0.70669 0.71535 0.71660 0.71897 0.72737 0.72981 0.73150 0.73320 0.74299 0.74394 0.74874 0.75190 0.75634 0.75871 0.76296 0.76806 0.77385 0.78286 0.78852 0.79064 0.79628 0.79752 0.80421 0.81021 0.81387 0.81924 0.82813 0.83220 0.83427 0.83980 0.84230 0.84639 0.86085 0.86295 0.86614 0.87177 0.87889 0.88585 0.89134 0.90057 0.90322 0.90871 0.91343 0.91948 0.92744 0.93124 0.93504 0.93806 0.94671 0.95002 0.95413 0.95669 0.96158 0.96688 0.96875 0.97913 0.98369 0.99538 1.00120 1.00416 1.01448 1.01839 1.02713 1.03082 1.03811 1.04024 1.04090 1.04907 1.05781 1.06715 1.06955 1.07393 1.08584 1.09478 1.10521 1.11198 1.11457 1.12249 1.13593 1.13866 1.14071 1.15439 1.15631 1.15715 1.16964 1.18076 1.20160 1.21600 1.21700 1.22175 1.24373 1.24865 1.27124 1.28367 1.28713 1.30083 1.31256 1.31713 1.32940 1.33259 1.33830 1.35650 1.36082 1.37543 1.38526 1.40622 1.41259 1.42954 1.43404 1.44122 1.44638 1.45375 1.46522 1.47300 1.47800 1.48451 1.49542 1.49812 1.50855 1.51025 1.51448 1.51602 1.53131 1.54173 1.54751 1.55070 1.55508 1.56078 1.56764 1.56879 1.57580 1.57841 1.58931 1.59279 1.60624 1.61242 1.61556 1.61847 1.63822 1.64246 1.64855 1.65472 1.65746 1.66013 1.67239 1.67421 1.68080 1.68736 1.69218 1.70548 1.70908 1.71286 1.72675 1.74131 1.74526 1.75344 1.75885 1.76713 1.77006 1.77456 1.78201 1.78844 1.79451 1.80421 1.81149 1.81646 1.82187 1.83816 1.84545 1.84858 1.85673 1.87416 1.89126 1.89308 1.89637 1.90165 1.91372 1.91890 1.92571 1.92750 1.92957 1.93986 1.94810 1.95385 1.96211 1.96580 1.96984 1.98178 1.98769 1.99514 2.00442 2.00720 2.01032 2.02087 2.02476 2.03956 2.04420 2.05670 2.06573 2.07559 2.08018 2.08464 2.09137 2.09919 2.10329 2.10923 2.12951 2.13687 2.14697 2.17579 2.18398 2.19026 2.20854 2.21615 2.22921 2.23654 2.25051 2.26396 2.26568 2.26989 2.28683 2.29784 2.31684 2.32475 2.33045 2.33541 2.34835 2.37186 2.38968 2.39661 2.40341 2.40793 2.42394 2.43062 2.44067 2.45050 2.47618 2.47698 2.48564 2.49723 2.50612 2.51956 2.52518 2.54134 2.55652 2.56002 2.58253 2.58330 2.60489 2.61317 2.62649 2.63603 2.64452 2.65160 2.66059 2.66654 2.67499 2.68075 2.69758 2.70293 2.71114 2.71624 2.72222 2.72767 2.73919 2.74258 2.74794 2.75164 2.75344 2.75812 2.76376 2.76690 2.77887 2.78465 2.80084 2.80792 2.81650 2.82284 2.82600 2.83879 2.84274 2.84866 2.85639 2.86149 2.87288 2.87432 2.88452 2.89245 2.90171 2.90885 2.91449 2.92876 2.93380 2.94222 2.95038 2.96745 2.97698 2.98185 2.99602 3.01523 3.03508 3.04855 3.06321 3.06485 3.07366 3.07962 3.08662 3.10633 3.11344 3.11615 3.12741 3.14539 3.14986 3.17004 3.17384 3.19459 3.20501 3.21826 3.22496 3.26024 3.27528 3.28906 3.32655 3.34206 3.35722 3.36788 3.37206 3.38939 3.41864 3.44917 3.45258 3.50280 3.53303 3.54073 3.55922 3.61011 3.61148 3.63677 3.63727 3.66858 3.67877 3.70445 3.72361 3.77300 3.79295 3.82313 3.83260 3.86086 3.87719 3.94551 3.97561 3.97650 4.01090 4.02248 4.02588 4.06261 4.09586 4.13396 4.14003 4.15081 4.16821 4.18279 4.21591 4.25686 4.29999 4.30633 4.51783 4.53821 4.63093 4.82445 4.84683 5.11432 5.12483 5.14284 5.26705 5.41435 5.42874 5.66352 5.89090 5.89506 9.74638 9.77990 23.48874 23.59283 23.62621 23.74946 23.77943 23.86224 23.87332 23.93592 23.93766 23.95272 23.95580 23.97394 23.98748 23.99870 24.05850 24.06117 24.07902 24.08838 24.16674 24.17461 24.17847 24.34963 25.79537 25.86015 25.91496 26.04367 26.43282 26.53296 35.88310 49.92010 49.97229 50.02304 215.73636 215.77194 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 0.391980 0.547506 0.155126 -0.147719 0.036762 -0.245179 0.054523 0.884167 -0.232115 -0.659303 -0.630272 -0.730301 -0.787855 -0.624466 0.890160 0.400893 -0.561412 0.889520 -0.359467 -0.985750 -0.102134 -0.514475 -0.323279 0.064070 -0.133846 -0.037057 -0.041667 -0.176547 0.181372 0.177084 0.183293 0.152356 0.172179 0.126375 0.154386 0.203344 0.149462 0.226722 0.171322 0.125664 0.136628 0.135571 0.139284 0.148625 0.130639 0.133604 0.130224 -0.00000 4.24909467e-01 1.58287263e+00 -4.69310790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0800 4.0233 -1.1929 4.3331 -190.2069 -179.9673 -185.4577 -2.9526 -11.1948 13.5328 -4.9963 5.2434 -0.2471 -2.9526 -11.1948 13.5328 67.6796 50.2604 -32.8955 -36.2170 -23.2538 -30.8043 -39.4672 63.9554 -57.4219 44.1148 -13258.8187 -5158.1676 -1713.2064 -182.3347 -261.0977 24.4349 252.8564 -56.9719 180.3556 -3120.0887 -2406.7825 -1292.0535 179.7085 -175.6817 146.0502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI Optimization Cypermethrin CONF8 gas EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7447 1.7479 1.3713 1.436 1.2049 1.377 1.3835 1.152 1.5145 1.5351 1.5173 1.5176 1.5256 1.4728 1.0835 1.4768 1.083 1.0937 1.0941 1.0895 1.0913 1.0944 1.0928 1.3328 1.0837 1.5284 1.4687 1.0945 1.3916 1.3945 1.3949 1.0798 1.3929 1.0842 1.3934 1.3913 1.0836 1.0827 1.3924 1.3949 1.3934 1.083 1.393 1.0829 1.3942 1.084 1.3953 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.0612 121.4081 117.4258 120.3732 119.9977 115.8639 113.3385 122.7284 114.0778 119.2986 113.2273 115.5328 120.167 115.3461 119.0003 118.0564 114.2387 110.3951 109.2849 112.4181 107.7441 108.5174 108.3505 112.9508 110.063 109.9758 107.9292 107.8449 107.9182 125.6289 118.2097 116.1611 123.0544 109.5794 127.3261 114.0254 124.0401 121.9345 112.1984 106.4263 109.0662 111.4897 108.9952 108.5654 120.2806 119.1397 120.5771 119.3404 120.4999 120.1597 119.4115 120.3299 120.2576 123.1147 116.1474 120.6651 120.669 119.7957 119.5354 119.3365 118.993 121.6689 116.8586 122.1708 120.8456 119.4552 118.9066 121.6369 119.1673 119.8971 120.9356 120.3381 119.5055 120.1552 120.5581 119.3351 120.1038 119.6297 120.224 120.1459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 -1 -2 180.6547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8154 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 6.455 -171.3966 84.8585 -152.9468 -36.0043 23.515 -159.5745 -134.7002 49.3352 -141.6333 6.4035 3.5973 151.6341 1.5667 144.7688 -140.4538 2.7484 -154.4255 87.2431 -33.0988 -84.9329 156.7357 36.3937 57.976 -60.3554 179.3027 37.0499 -83.6511 157.5815 -31.8869 -152.5879 88.6447 -176.4055 62.8936 -55.8739 136.86 -8.9659 -4.2787 -150.1046 138.3752 -41.4126 -149.5223 30.6899 -9.2386 170.9737 122.3974 -55.338 -168.2539 14.0106 -21.1847 161.0799 0.095 -179.9095 179.8867 -0.1179 5.517 -173.897 -113.7508 66.8353 126.4206 -52.9933 -179.463 0.5275 -0.0576 179.9329 179.5594 -0.8134 0.1472 179.7745 176.6291 -0.1465 -3.3614 179.863 -0.0343 179.9608 -179.6619 0.3333 -176.7343 2.8158 0.2573 179.8074 -0.166 -179.7036 179.8389 0.3013 -176.1702 3.4174 -0.1487 179.4389 176.5539 -3.4609 0.7474 -179.2674 -0.4946 179.898 179.9294 0.322 -0.7116 179.9198 179.3033 -0.0653 0.5285 -179.6889 -179.8666 -0.0841 0.081 -179.7016 179.4448 -0.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00071 0.00192 0.00237 0.00290 0.00445 0.01522 0.01569 0.01632 0.01723 0.01730 0.01762 0.01828 0.01849 0.01913 0.01962 0.02043 0.02133 0.02164 0.02259 0.02323 0.02374 0.02386 0.02549 0.02559 0.02636 0.02712 0.02850 0.02881 0.02960 0.02983 0.03196 0.03435 0.03888 0.04265 0.04449 0.04576 0.04637 0.04773 0.05419 0.05454 0.06171 0.06381 0.06427 0.06930 0.07643 0.08738 0.09614 0.10798 0.10903 0.11195 0.11255 0.11470 0.11809 0.11843 0.11923 0.12180 0.12209 0.12436 0.12508 0.12639 0.12754 0.12984 0.13893 0.14324 0.15160 0.15870 0.16116 0.16771 0.17663 0.18034 0.18253 0.18422 0.18538 0.18713 0.19026 0.19385 0.19641 0.20377 0.20692 0.21794 0.21981 0.22512 0.23415 0.24149 0.25373 0.26006 0.27064 0.27324 0.29515 0.29728 0.29995 0.30589 0.30756 0.31841 0.32555 0.32928 0.33033 0.33085 0.33519 0.33776 0.34241 0.34517 0.34605 0.34910 0.35445 0.35491 0.35529 0.35598 0.35697 0.35774 0.35800 0.35894 0.35958 0.36027 0.36129 0.36219 0.36903 0.38414 0.39277 0.39754 0.41012 0.43395 0.45000 0.46212 0.46328 0.46624 0.46673 0.49732 0.50911 0.52081 0.61927 0.86236 1.11587 1.25354 Angle between quadratic step and forces= 87.59 degrees. 1 2 0.00096097 0.00000098 0.00000017 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 3.29696 3.30302 2.59142 2.71369 2.27692 2.60218 2.61447 2.17689 2.86201 2.90100 2.86730 2.86788 2.88290 2.78314 2.04758 2.79067 2.04650 2.06676 2.06747 2.05878 2.06221 2.06813 2.06513 2.51865 2.04787 2.88824 2.77540 2.06840 2.62983 2.63526 2.63594 2.04054 2.63227 2.04883 2.63318 2.62921 2.04779 2.04609 2.63127 2.63603 2.63308 2.04663 2.63240 2.04637 2.63466 2.04841 2.63676 2.04846 2.04768 2.02565 2.11897 2.04947 2.10091 2.09435 2.02221 1.97813 2.14201 1.99103 2.08215 1.97619 2.01643 2.09731 2.01317 2.07695 2.06047 1.99384 1.92676 1.90738 1.96207 1.88049 1.89399 1.89107 1.97136 1.92096 1.91944 1.88372 1.88225 1.88353 2.19264 2.06315 2.02739 2.14770 1.91252 2.22226 1.99012 2.16491 2.12816 1.95823 1.85749 1.90356 1.94586 1.90233 1.89482 2.09929 2.07938 2.10447 2.08288 2.10312 2.09718 2.08412 2.10015 2.09889 2.14876 2.02715 2.10600 2.10607 2.09083 2.08629 2.08282 2.07682 2.12352 2.03957 2.13228 2.10915 2.08489 2.07531 2.12296 2.07986 2.09260 2.11072 2.10030 2.08576 2.09710 2.10414 2.08279 2.09621 2.08793 2.09830 2.09694 3.15302 3.10346 0.11266 -2.99144 1.48106 -2.66942 -0.62839 0.41042 -2.78510 -2.35096 0.86106 -2.47197 0.11176 0.06278 2.64651 0.02734 2.52669 -2.45138 0.04797 -2.69523 1.52268 -0.57768 -1.48236 2.73555 0.63519 1.01187 -1.05340 3.12942 0.64664 -1.45999 2.75032 -0.55653 -2.66316 1.54714 -3.07886 1.09770 -0.97518 2.38866 -0.15648 -0.07468 -2.61982 2.41510 -0.72279 -2.60966 0.53564 -0.16124 2.98405 2.13624 -0.96583 -2.93659 0.24453 -0.36974 2.81137 0.00166 -3.14001 3.13961 -0.00206 0.09629 -3.03507 -1.98533 1.16650 2.20646 -0.92491 -3.13222 0.00921 -0.00100 3.14042 3.13390 -0.01420 0.00257 3.13766 3.08276 -0.00256 -0.05867 3.13920 -0.00060 3.14091 -3.13569 0.00582 -3.08460 0.04914 0.00449 3.13823 -0.00290 -3.13642 3.13878 0.00526 -3.07475 0.05965 -0.00260 3.13180 3.08145 -0.06040 0.01304 -3.12881 -0.00863 3.13981 3.14036 0.00562 -0.01242 3.14019 3.12943 -0.00114 0.00922 -3.13616 -3.13926 -0.00147 0.00141 -3.13639 3.13190 -0.00590 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 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Displacement| 0.000022 0.000003 0.004579 0.000961 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.924875e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2800.4426797333 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 -0.0566048448 0.000000 2.929529 0.000000 6.495185 7.271526 0.000000 5.118773 6.751737 2.265994 0.000000 9.511683 10.565650 5.037247 5.499999 0.000000 9.408599 9.940305 3.341801 5.107232 6.699520 0.000000 4.501355 5.250560 3.549697 3.179038 5.332036 6.854066 0.000000 3.177116 4.109714 3.739770 2.983646 6.623822 6.956370 1.514513 0.000000 4.594258 5.235347 2.327791 2.406323 5.657897 5.563048 1.535145 1.525567 0.000000 5.088642 6.406549 4.026208 3.148993 4.553220 7.286317 1.517311 2.590923 2.643488 0.000000 5.332733 5.365972 4.462391 4.610135 5.593519 7.553831 1.517616 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3.871850 2.143611 3.395432 1.083997 2.153882 7.698394 5.346761 5.238486 6.557358 6.776198 4.903081 5.517905 3.857545 6.963463 7.381053 4.214705 7.879673 8.062246 6.652360 4.954550 2.480811 4.294696 0.000000 9.474650 9.122063 6.832575 7.773818 5.246702 8.954584 5.348065 6.707131 6.103295 5.595490 4.161742 7.143871 6.916105 8.320591 7.744839 7.333939 8.330639 6.076477 8.444438 6.132349 8.471014 7.417172 3.865903 3.400359 3.402243 2.153813 2.153987 1.083584 7.535959 5.851362 4.949233 5.739582 6.596448 4.391210 4.343896 3.209873 6.662354 8.615885 5.250657 9.414010 9.459979 7.702261 4.308688 4.302601 2.484188 2.483198 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 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0.2098769 0.0877540 0.0716132 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= 1.05D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-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= 757 756 756 756 757 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94425643952 -2050.94425644 1 2.044032853612e+03 -1.041892069032e+04 3.523557505381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14532 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= 750000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.56% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.03D+02 6.39D+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= 8.05D+01 9.96D-01. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.12D+00 7.85D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 6.96D-03 5.01D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.47D-05 3.30D-04. 134 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 4.99D-08 1.22D-05. 58 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 5.99D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 7.11D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.277 -30.247 304.447 -13.010 3.953 250.892 444.318 -43.667 454.293 -16.588 3.374 436.426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140072.800S 2024-09-21T05:35:07.000 -101.57697 -101.57539 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25811 -10.22671 -10.22631 -10.21903 -10.21644 -10.21516 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19545 -10.19488 -10.19346 -10.19334 -10.18303 -10.17624 -9.49136 -9.48969 -7.25626 -7.25467 -7.24602 -7.24571 -7.24426 -7.24406 -1.14041 -1.10383 -1.05616 -0.93145 -0.92994 -0.90993 -0.89229 -0.87792 -0.84800 -0.82584 -0.78707 -0.78513 -0.77490 -0.76903 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60671 -0.58587 -0.57761 -0.57519 -0.54827 -0.53657 -0.53289 -0.51272 -0.50728 -0.50448 -0.49891 -0.49682 -0.49143 -0.48193 -0.47085 -0.46697 -0.45918 -0.45446 -0.44937 -0.44058 -0.43031 -0.42702 -0.42463 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2.60489 2.61317 2.62649 2.63603 2.64452 2.65160 2.66059 2.66654 2.67499 2.68075 2.69758 2.70293 2.71114 2.71624 2.72222 2.72767 2.73919 2.74258 2.74794 2.75164 2.75344 2.75812 2.76376 2.76690 2.77887 2.78465 2.80084 2.80792 2.81650 2.82284 2.82600 2.83879 2.84274 2.84866 2.85639 2.86149 2.87288 2.87432 2.88452 2.89245 2.90171 2.90885 2.91449 2.92876 2.93380 2.94222 2.95038 2.96745 2.97698 2.98185 2.99602 3.01523 3.03508 3.04855 3.06321 3.06485 3.07366 3.07962 3.08662 3.10633 3.11344 3.11615 3.12741 3.14539 3.14986 3.17004 3.17384 3.19459 3.20501 3.21826 3.22496 3.26024 3.27528 3.28906 3.32655 3.34206 3.35722 3.36788 3.37206 3.38939 3.41864 3.44917 3.45258 3.50280 3.53303 3.54073 3.55922 3.61011 3.61148 3.63677 3.63727 3.66858 3.67877 3.70445 3.72361 3.77300 3.79295 3.82313 3.83260 3.86086 3.87719 3.94551 3.97561 3.97650 4.01090 4.02248 4.02588 4.06261 4.09586 4.13396 4.14003 4.15081 4.16821 4.18279 4.21591 4.25686 4.29999 4.30633 4.51783 4.53821 4.63093 4.82445 4.84683 5.11432 5.12483 5.14284 5.26705 5.41435 5.42874 5.66352 5.89090 5.89506 9.74638 9.77990 23.48874 23.59283 23.62621 23.74946 23.77943 23.86224 23.87332 23.93592 23.93766 23.95272 23.95580 23.97394 23.98748 23.99870 24.05850 24.06117 24.07902 24.08838 24.16674 24.17461 24.17847 24.34963 25.79537 25.86015 25.91496 26.04367 26.43282 26.53296 35.88310 49.92010 49.97229 50.02304 215.73636 215.77194 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 0.391980 0.547506 0.155126 -0.147719 0.036762 -0.245179 0.054523 0.884167 -0.232115 -0.659303 -0.630272 -0.730301 -0.787854 -0.624466 0.890160 0.400893 -0.561413 0.889520 -0.359467 -0.985750 -0.102134 -0.514475 -0.323279 0.064070 -0.133846 -0.037057 -0.041667 -0.176546 0.181372 0.177084 0.183293 0.152356 0.172179 0.126375 0.154386 0.203344 0.149462 0.226722 0.171322 0.125664 0.136628 0.135571 0.139284 0.148625 0.130639 0.133604 0.130224 -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 0.391980 0.547506 0.155126 -0.147719 0.036762 -0.245179 0.054523 1.065539 -0.055030 -0.151475 -0.146167 -0.580839 -0.787854 -0.624466 1.116883 0.400893 -0.561413 1.060842 -0.233803 -0.985750 0.034494 -0.378904 -0.323279 0.203355 0.014780 0.093582 0.091937 -0.046323 -0.00000 4.24909058e-01 1.58287305e+00 -4.69309760e-01 3.35276828e+02 -3.02468682e+01 3.04447275e+02 -1.30100853e+01 3.95297918e+00 2.50892083e+02 -2.7765 -0.0020 -0.0014 0.0008 0.6001 3.1357 5.4901 12.5771 20.0837 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 5.2118 12.5720 20.0810 28.4024 34.5326 45.0016 59.5349 60.3861 70.0267 80.2878 99.9382 111.4596 146.1589 170.8533 172.7447 195.1757 215.7310 223.4370 226.2500 241.7548 253.0975 275.9857 278.6876 316.5802 328.3117 333.8528 353.4277 373.9522 388.0434 402.1113 423.1833 429.0783 440.2699 463.8847 468.9531 477.7766 501.6178 532.2728 563.6624 583.4805 603.4221 623.0789 635.2814 646.8905 663.0486 675.5137 704.2481 708.5236 741.1576 750.8875 769.8440 784.0953 811.3633 828.6743 845.9526 853.3640 864.9093 885.2957 900.1457 909.7428 927.0975 943.2696 960.3617 973.4356 984.1303 985.8477 991.0372 992.7249 1002.6930 1014.4921 1016.2974 1019.6977 1026.1914 1044.2573 1056.4450 1084.1599 1101.2329 1111.0442 1115.9888 1139.1108 1157.5308 1170.9093 1176.3305 1187.7601 1193.4981 1197.5579 1229.8372 1251.8068 1272.7964 1298.3459 1307.6509 1310.0878 1317.5807 1327.9597 1349.3351 1353.4766 1360.4973 1388.2846 1422.5077 1436.0130 1459.9523 1472.7568 1485.6970 1489.7232 1496.8750 1513.0764 1516.7565 1518.7897 1522.1174 1626.8082 1627.9924 1640.4167 1645.7251 1675.5868 1792.0590 2360.4080 3025.6294 3029.6699 3050.5059 3083.6479 3091.0893 3107.1764 3129.4665 3166.2365 3166.9864 3169.1476 3172.3577 3175.1034 3182.1200 3184.5214 3187.2187 3195.1483 3198.2112 3200.4399 3221.8309 6.3607 11.2869 6.8076 6.5135 5.2126 8.1110 5.3722 6.2828 5.0925 6.4519 8.1000 7.0309 3.8807 6.0150 3.4648 2.2870 4.7807 1.6728 4.3142 2.2922 3.2419 6.1417 2.6035 5.7839 5.1879 6.7061 3.7966 6.9143 5.6189 2.6157 3.0740 5.1260 5.6989 3.9870 3.6796 4.8603 3.4666 3.3784 5.1628 7.6125 6.4668 5.4537 6.2016 6.3537 4.4617 5.6377 2.5770 2.0725 4.3778 3.5972 3.1394 1.9680 1.9859 5.4445 1.2714 4.4301 2.3162 2.5448 1.6123 1.4649 1.4748 3.4764 2.8762 4.2717 1.5352 1.3606 1.3396 1.5973 1.2844 4.9301 5.9231 3.0923 1.8203 2.0481 2.6116 1.7831 1.5111 1.5925 1.8108 1.9231 2.0574 1.9507 2.9557 1.1431 1.1951 1.1775 3.2089 2.0465 3.8412 1.9505 1.3799 1.6777 2.1089 2.4235 1.8545 1.3718 2.1260 1.4858 1.2892 1.2529 2.0854 2.7884 2.3254 1.0516 1.0505 1.0822 1.1532 2.1168 2.2706 5.9822 5.6890 6.1598 5.7808 7.4944 11.9132 12.6665 1.0376 1.0379 1.0819 1.1011 1.0991 1.1018 1.0992 1.0859 1.0899 1.0878 1.0879 1.0894 1.0873 1.0923 1.0926 1.0942 1.0973 1.0954 1.0898 0.0001 0.0011 0.0016 0.0031 0.0037 0.0097 0.0112 0.0135 0.0147 0.0245 0.0477 0.0515 0.0488 0.1035 0.0609 0.0513 0.1311 0.0492 0.1301 0.0789 0.1224 0.2756 0.1191 0.3415 0.3295 0.4404 0.2794 0.5697 0.4985 0.2492 0.3243 0.5560 0.6509 0.5055 0.4768 0.6537 0.5139 0.5639 0.9664 1.5270 1.3873 1.2475 1.4746 1.5665 1.1557 1.5157 0.7530 0.6130 1.4168 1.1950 1.0962 0.7129 0.7703 2.2028 0.5361 1.9008 1.0209 1.1751 0.7697 0.7143 0.7468 1.8224 1.5629 2.3849 0.8760 0.7791 0.7752 0.9274 0.7608 2.9895 3.6045 1.8944 1.1294 1.3159 1.7173 1.2349 1.0797 1.1582 1.3288 1.4702 1.6242 1.5758 2.4097 0.9501 1.0030 0.9949 2.8595 1.8894 3.6663 1.9372 1.3902 1.6966 2.1570 2.5181 1.9894 1.4806 2.3185 1.6872 1.5370 1.5223 2.6189 3.5634 3.0241 1.3750 1.3868 1.4597 1.5631 2.8769 3.0995 9.3279 8.8836 9.7661 9.2247 12.3972 22.5415 41.5798 5.5963 5.6129 5.9318 6.1686 6.1872 6.2675 6.3428 6.4139 6.4408 6.4372 6.4509 6.4706 6.4867 6.5266 6.5393 6.5816 6.6130 6.6109 6.6650 0.4989 0.2095 0.3992 0.2029 0.6315 0.4660 1.8683 0.2922 0.6998 1.1674 3.0609 0.9331 2.0838 0.3370 1.9572 0.1514 3.0643 0.5385 2.0894 1.2403 1.2549 3.8146 0.9644 7.9385 0.6368 1.5312 3.1302 2.5167 7.7371 0.4801 1.0518 4.9110 3.3754 5.0145 10.0798 9.1860 14.2073 8.6629 6.9549 0.3632 1.7980 1.3706 0.6805 19.4582 1.7444 3.2810 24.2844 35.7834 2.6211 3.0966 3.5502 95.4078 22.9585 27.6011 3.4363 32.6485 58.5527 69.6723 29.6781 4.2330 5.3322 31.9442 21.9587 10.8287 8.4755 0.0391 0.6791 4.7815 0.1362 4.4052 2.4768 7.8596 41.2694 5.4175 71.1667 31.7651 4.3696 6.0097 69.9937 203.3686 153.0569 47.4339 142.6742 4.9684 29.8380 5.1081 59.5440 29.1644 386.5237 47.1100 15.6771 12.4956 43.0847 5.3788 4.2049 6.4549 12.6907 88.6639 8.3321 6.9902 44.6757 42.6762 15.2207 3.1298 6.6855 14.4313 6.4042 155.6933 13.1145 18.4926 128.3061 22.5735 21.8645 21.6614 175.8491 3.1009 14.8895 22.9264 9.6362 14.2443 17.9159 15.9162 4.0876 0.7790 0.3825 2.8610 1.2656 6.5352 3.9233 9.3000 15.0108 4.3918 1.1624 4.1600 1.6741 0.02 -0.02 -0.04 -0.01 0.04 -0.08 -0.00 0.00 0.06 0.00 -0.07 0.07 -0.04 0.01 -0.01 0.16 0.22 0.14 0.01 -0.04 -0.03 0.01 -0.03 -0.01 -0.01 -0.02 0.01 0.03 -0.08 -0.02 0.01 -0.02 -0.06 -0.00 -0.00 -0.04 -0.00 -0.03 0.05 0.00 0.00 -0.05 0.01 0.01 0.08 -0.04 0.00 -0.02 0.09 0.13 0.11 -0.02 0.01 0.03 -0.12 -0.00 -0.14 -0.06 0.00 -0.05 -0.16 -0.01 -0.22 -0.13 -0.00 -0.17 0.00 -0.00 0.04 -0.05 -0.01 0.09 0.09 -0.01 0.04 -0.02 -0.02 0.14 0.12 -0.03 0.09 0.07 -0.03 0.14 0.01 -0.06 0.00 -0.02 0.01 0.01 0.03 -0.09 -0.02 0.05 -0.09 -0.05 0.03 -0.10 0.00 -0.00 0.01 -0.07 0.03 -0.03 -0.09 0.01 -0.02 -0.06 -0.01 0.02 -0.04 0.01 -0.05 0.16 0.04 0.01 0.13 -0.14 -0.01 -0.19 -0.22 -0.01 -0.32 -0.17 -0.01 -0.23 -0.12 0.00 0.09 0.13 -0.01 -0.00 -0.06 -0.02 0.18 0.19 -0.04 0.09 0.10 -0.05 0.18 -0.01 0.38 -0.15 0.01 0.04 0.01 0.06 -0.08 0.05 0.03 -0.14 0.07 -0.09 0.01 -0.05 0.15 -0.02 0.03 0.00 -0.14 0.06 0.01 -0.15 0.08 0.02 -0.13 0.07 -0.01 -0.13 0.06 -0.01 -0.13 0.06 0.02 -0.15 0.09 0.03 -0.12 0.07 0.00 0.06 -0.01 0.09 -0.05 0.04 0.06 -0.01 0.03 0.12 -0.03 0.04 0.00 -0.01 -0.00 0.09 0.02 0.04 -0.03 0.02 -0.02 0.06 0.05 0.02 0.00 0.05 -0.01 -0.09 0.01 -0.05 -0.11 -0.00 -0.06 -0.09 0.02 -0.05 -0.12 -0.01 -0.06 -0.09 0.02 -0.06 -0.11 0.00 -0.06 0.01 -0.14 0.08 0.03 -0.13 0.07 -0.01 -0.11 0.04 -0.03 -0.15 0.06 0.00 -0.14 0.06 -0.01 -0.14 0.06 -0.01 -0.14 0.05 -0.01 -0.12 0.06 0.03 -0.32 0.17 0.10 -0.06 0.05 -0.02 -0.04 -0.01 0.14 0.02 0.06 0.08 0.07 0.03 -0.02 0.07 -0.02 -0.12 -0.01 -0.06 -0.07 0.03 -0.05 -0.13 -0.02 -0.06 -0.09 0.03 -0.06 -0.12 0.00 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4986,-4.9387,-1.1341;-4.3176,-4.7648,1.1556;1.568,-.4971,1.2995;1.4377,-1.7085,-.6111;1.4065,3.7291,-1.4367;4.1337,-.0327,3.3898;-1.5357,-.5999,-.42;-1.4862,-2.0904,-.1561;-.5566,-1.1625,.6199;-1.02,-.11,-1.7603;-2.6747,.2393,.1291;-2.553,-2.8076,.5627;.8917,-1.1968,.3333;-3.0453,-4.0012,.232;2.9662,-.2769,1.0568;3.2144,.9561,.1885;3.6005,-.1435,2.3747;2.1558,1.7836,-.1742;4.5111,1.2323,-.2439;2.403,2.8975,-.9766;4.7422,2.3494,-1.0432;3.6945,3.1872,-1.412;.1901,3.8262,-.7848;-.9534,3.7945,-1.5787;.0996,4.0329,.5917;-2.203,3.9687,-.9875;-1.1562,4.1932,1.173;-2.3099,4.1629,.3889;-.9777,-2.659,-.9256;-.8005,-.944,1.6522;-.6822,.9273,-1.6827;-1.8315,-.1424,-2.4934;-.1952,-.7154,-2.1346;-2.999,-.0803,1.1209;-3.538,.1851,-.5413;-2.3678,1.2858,.1982;-2.9884,-2.3366,1.4362;3.3848,-1.1555,.5559;1.1521,1.568,.1605;5.3333,.587,.044;5.7475,2.5702,-1.3822;3.855,4.0571,-2.0365;-.846,3.6409,-2.6454;.9997,4.0665,1.1929;-3.0936,3.9458,-1.605;-1.2298,4.3527,2.2427;-3.2831,4.2932,.8474; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4986,-4.9387,-1.1341;-4.3176,-4.7648,1.1556;1.568,-.4971,1.2995;1.4377,-1.7085,-.6111;1.4065,3.7291,-1.4367;4.1337,-.0327,3.3898;-1.5357,-.5999,-.42;-1.4862,-2.0904,-.1561;-.5566,-1.1625,.6199;-1.02,-.11,-1.7603;-2.6747,.2393,.1291;-2.553,-2.8076,.5627;.8917,-1.1968,.3333;-3.0453,-4.0012,.232;2.9662,-.2769,1.0568;3.2144,.9561,.1885;3.6005,-.1435,2.3747;2.1559,1.7836,-.1742;4.5111,1.2323,-.2439;2.403,2.8975,-.9766;4.7422,2.3494,-1.0432;3.6945,3.1872,-1.412;.1901,3.8262,-.7848;-.9534,3.7945,-1.5787;.0996,4.0329,.5917;-2.203,3.9687,-.9875;-1.1562,4.1932,1.173;-2.31,4.1629,.3889;-.9777,-2.659,-.9256;-.8005,-.944,1.6522;-.6822,.9273,-1.6827;-1.8315,-.1424,-2.4934;-.1952,-.7154,-2.1346;-2.999,-.0803,1.1209;-3.538,.1851,-.5413;-2.3678,1.2858,.1982;-2.9884,-2.3366,1.4362;3.3848,-1.1555,.5559;1.1521,1.568,.1605;5.3333,.587,.044;5.7475,2.5702,-1.3822;3.855,4.0571,-2.0365;-.846,3.6409,-2.6454;.9997,4.0665,1.1929;-3.0936,3.9458,-1.605;-1.2298,4.3527,2.2427;-3.2831,4.2932,.8474; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2800.4426797333 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 -0.0566048448 0.000000 2.929529 0.000000 6.495185 7.271526 0.000000 5.118773 6.751737 2.265994 0.000000 9.511683 10.565650 5.037247 5.499999 0.000000 9.408599 9.940305 3.341801 5.107232 6.699520 0.000000 4.501355 5.250560 3.549697 3.179038 5.332036 6.854066 0.000000 3.177116 4.109714 3.739770 2.983646 6.623822 6.956370 1.514513 0.000000 4.594258 5.235347 2.327791 2.406323 5.657897 5.563048 1.535145 1.525567 0.000000 5.088642 6.406549 4.026208 3.148993 4.553220 7.286317 1.517311 2.590923 2.643488 0.000000 5.332733 5.365972 4.462391 4.610135 5.593519 7.553831 1.517616 2.630824 2.586981 2.535720 0.000000 2.724625 2.701107 4.781699 4.302516 7.899655 7.772092 2.621967 1.472772 2.587550 3.876000 3.079972 0.000000 5.258238 6.367428 1.371320 1.204894 5.259518 4.605194 2.610739 2.587012 1.476758 3.036286 3.850100 3.809677 0.000000 1.744674 1.747885 5.890766 5.105314 9.075309 8.789707 3.777964 2.496475 3.795030 4.817911 4.257900 1.332813 4.834761 0.000000 7.509686 8.555965 1.436024 2.677201 4.969761 2.620237 4.748888 4.958190 3.658537 4.884033 5.739916 6.091814 2.381803 7.119559 0.000000 8.314788 9.507650 2.461019 3.300913 3.687691 3.474357 5.035319 5.612108 4.346822 4.781700 5.932850 6.897010 3.170295 7.985005 1.528393 0.000000 8.514952 9.248766 2.326369 4.005226 5.859795 1.151960 5.865068 6.005844 4.625905 6.200695 6.675877 6.946014 3.551660 7.977456 1.468680 2.477427 0.000000 8.232482 9.303529 2.778273 3.591797 2.437324 4.462359 4.400991 5.317221 4.082577 4.023383 5.080475 6.617825 3.276914 7.789770 2.533313 1.391649 3.506758 0.000000 9.381249 10.764269 3.746251 4.269473 4.158719 3.866092 6.320666 6.856778 5.671178 5.890159 7.263645 8.177579 4.396962 9.204024 2.521183 1.394517 3.095019 2.419876 0.000000 9.244210 10.412654 4.171440 4.720200 1.377012 5.535929 5.296631 6.377945 5.271761 4.623435 5.837073 7.712288 4.556623 8.873334 3.811674 2.405146 4.681088 1.394881 2.784566 0.000000 10.273946 11.727246 4.864829 5.251035 3.631152 5.069143 6.964124 7.700191 6.570938 6.306090 7.799886 9.077166 5.412671 10.129267 3.802923 2.406817 4.381798 2.786529 1.392938 2.403552 0.000000 10.220634 11.576769 5.044660 5.450006 2.351360 5.798143 6.533061 7.501376 6.412547 5.763643 7.185555 8.880825 5.488296 9.990034 4.315801 2.787493 5.043996 2.422788 2.419324 1.393417 1.391320 0.000000 9.174601 9.893911 4.993357 5.676153 1.383516 6.918801 4.764585 6.181514 5.236205 4.231944 4.680614 7.303924 5.193493 8.530493 5.285214 4.281431 6.113201 2.899859 5.068675 2.407470 4.792646 3.616947 0.000000 8.879922 9.594570 5.749702 6.077469 2.365077 8.075344 4.581699 6.077787 5.437208 3.909251 4.303379 7.122620 5.654433 8.272077 6.235782 5.343149 7.202389 3.960249 6.181127 3.525905 5.900405 4.690300 1.392408 0.000000 9.498299 9.860461 4.814356 6.016674 2.432093 6.374323 5.015993 6.369344 5.236759 4.893774 4.722501 7.336846 5.295622 8.635170 5.196943 4.396709 5.733878 3.142349 5.291797 3.009038 5.202066 4.201634 1.394927 2.424121 0.000000 8.913466 9.237874 6.276494 6.754722 3.645268 8.679021 4.651795 6.157724 5.623518 4.316509 3.921459 6.960143 6.164722 8.106532 6.994631 6.309237 7.867329 4.943260 7.288310 4.728892 7.131722 5.964156 2.405899 1.393364 2.792845 0.000000 9.514015 9.499538 5.425525 6.688866 3.686949 7.124239 5.065144 6.431123 5.417524 5.209666 4.362265 7.164861 5.826748 8.461864 6.081894 5.527176 6.548031 4.311713 6.549238 4.355114 6.565244 5.587791 2.404225 2.787868 1.393004 2.411273 0.000000 9.230056 9.182719 6.130526 7.036873 4.163342 8.253986 4.892649 6.330820 5.611406 4.953862 3.949094 6.976896 6.243377 8.198667 6.927877 6.390743 7.577682 5.091328 7.450851 5.067274 7.421115 6.344174 2.782320 2.418206 2.421515 1.394203 1.395314 0.000000 2.748383 4.463311 4.013158 2.614642 6.837656 7.186533 2.192441 1.083534 2.192081 2.682502 3.520253 2.172273 2.686529 2.723314 5.015774 5.646547 6.178946 5.488161 6.762597 6.504287 7.603646 7.499589 6.590941 6.486449 6.945764 6.740258 7.168583 7.073954 0.000000 5.157963 5.216867 2.435958 3.273532 6.020785 5.309978 2.225502 2.248174 1.082962 3.519749 2.689333 2.780577 2.160266 4.050045 3.871305 4.676715 4.531158 4.417577 6.045138 5.650586 6.988071 6.830875 5.447407 5.737135 5.167554 5.750581 5.171733 5.473055 3.101198 0.000000 6.165201 7.326122 3.998244 3.548179 3.503372 7.060068 2.157541 3.476130 3.112088 1.093680 2.779566 4.742471 3.324628 5.791383 4.718654 4.322682 5.995871 3.326167 5.397507 3.728082 5.644124 4.933153 3.157607 2.881828 3.927944 3.470735 4.364155 4.172545 3.677208 3.825805 0.000000 5.029574 6.392376 5.105757 4.084500 5.156586 8.378999 2.143757 3.062176 3.515503 1.094059 2.781067 4.118659 4.064207 4.877612 5.969899 5.818956 7.294172 4.998718 6.868612 5.428862 7.178191 6.541583 4.770306 4.136045 5.538977 4.393963 5.718093 5.203136 3.085459 4.346400 1.767042 0.000000 4.913488 6.649615 3.866518 2.444126 4.775619 7.051590 2.179442 2.733483 2.813876 1.089457 3.490520 4.148725 2.739308 4.951764 4.513525 4.451551 5.921873 3.951677 5.432975 4.598340 5.912951 5.557200 4.753550 4.606806 5.483255 5.223754 5.996536 5.885416 2.418978 3.841647 1.771972 1.770420 0.000000 5.379522 4.866673 4.589476 5.033346 6.360950 7.485009 2.187608 2.821265 2.718012 3.495478 1.091275 2.819324 4.123622 4.020685 5.968742 6.367837 6.717827 5.632377 7.745092 6.515185 8.397228 7.867338 5.390958 5.146477 5.176802 4.633924 4.654214 4.360652 3.863061 2.421082 3.773937 3.798678 4.343116 0.000000 5.261705 5.290492 5.470461 5.324315 6.149004 8.623015 2.154164 3.088111 3.471856 2.813073 1.094405 3.338490 4.721995 4.285610 6.713578 6.835348 7.718137 5.925374 8.122360 6.545352 8.573147 7.879075 5.216819 4.558930 5.414875 4.036892 4.967575 4.265679 3.846051 3.685167 3.163723 2.613473 3.811027 1.767460 0.000000 6.366850 6.428734 4.458955 4.909410 4.784161 7.361638 2.151875 3.507366 3.074540 2.756920 1.092821 4.113795 4.099493 5.330389 5.624094 5.591890 6.511546 4.566149 6.893246 5.170838 7.295530 6.554333 3.736629 3.383981 3.713340 2.937828 3.297140 2.883958 4.330916 3.089079 2.550969 3.093930 3.763916 1.765232 1.768585 0.000000 3.690155 2.782417 4.915628 4.916891 8.022567 7.736202 2.927783 2.202798 2.821065 4.364574 2.905479 1.083688 4.191727 2.055332 6.312123 7.132522 7.007426 6.784705 8.473565 7.891993 9.373825 9.126093 7.281135 7.128852 7.128711 6.800544 6.787087 6.618169 3.118456 2.602499 5.069369 4.646959 4.814607 2.278220 3.251405 3.878081 0.000000 7.196017 8.527262 2.070528 2.336439 5.634155 3.138868 5.047010 5.010785 3.941903 5.085329 6.232603 6.163403 2.503361 7.039098 1.094548 2.150127 2.092534 3.268273 2.758577 4.442909 4.084655 4.777888 6.068007 6.919436 6.141130 7.737127 7.043446 7.793808 4.846296 4.331634 5.088233 6.126542 4.499929 6.498311 7.136311 6.259419 6.541209 0.000000 7.572315 8.426887 2.394757 3.378149 2.699320 4.677639 3.501546 4.521592 3.253669 3.350110 4.051052 5.747660 2.782362 6.974171 2.738221 2.151287 3.718376 1.079808 3.399819 2.150615 3.866331 3.399776 2.630299 3.523511 2.714705 4.282307 3.639415 4.332629 4.856199 3.513911 2.678150 4.344023 3.506656 4.568462 4.939857 3.531389 5.832384 3.543813 0.000000 9.657088 11.091355 4.114474 4.568838 5.242648 3.607953 6.986215 7.329037 6.171172 6.641277 8.016038 8.601570 4.795153 9.554461 2.715787 2.155722 2.994713 3.402330 1.084195 3.868754 2.153535 3.401085 6.134504 7.241811 6.290202 8.324445 7.509546 8.445463 7.162763 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7.700306 4.309048 6.345612 3.727393 5.955121 4.726828 2.137676 1.083031 3.395126 2.167377 3.870625 3.409242 6.531791 6.284335 2.884028 3.912584 4.434214 5.715612 4.859727 3.993593 7.548520 7.152224 4.020300 7.398917 6.798262 4.758490 0.000000 9.937110 10.308607 4.600119 6.066020 2.682165 5.608217 5.550202 6.775477 5.485732 5.499426 5.411137 7.763537 5.334126 9.075978 4.769836 3.948198 5.087747 2.901290 4.735754 2.835890 4.685645 3.849772 2.150425 3.401459 1.082891 3.875651 2.159640 3.407203 7.323257 5.343836 4.577351 6.270508 5.946991 5.761129 6.217963 4.478976 7.547422 5.776181 2.707734 5.675197 5.604648 4.310668 4.280177 0.000000 8.916836 9.219226 7.064457 7.313772 4.508495 9.644185 4.949218 6.412409 6.122261 4.557784 4.113532 7.113346 6.788670 8.156726 7.850970 7.207319 8.796096 5.854851 8.188200 5.630809 8.016507 6.833052 3.386701 2.145738 3.876806 1.083973 3.395943 2.153407 6.968641 6.306958 3.864216 4.369875 5.514335 4.863043 3.933396 3.294548 6.980573 8.524252 5.176606 9.220320 8.950253 6.962866 2.495410 4.959585 0.000000 9.967076 9.687393 5.677843 7.210902 4.569139 7.022395 5.631327 6.879938 5.788312 5.998645 4.845139 7.472853 6.240451 8.782212 6.359703 5.958763 6.600339 4.889197 6.991258 5.067347 7.104585 6.242094 3.385128 3.871850 2.143611 3.395432 1.083997 2.153882 7.698394 5.346761 5.238486 6.557358 6.776198 4.903081 5.517905 3.857545 6.963463 7.381053 4.214705 7.879673 8.062246 6.652360 4.954550 2.480811 4.294696 0.000000 9.474650 9.122063 6.832575 7.773818 5.246702 8.954584 5.348065 6.707131 6.103295 5.595490 4.161742 7.143871 6.916105 8.320591 7.744839 7.333939 8.330639 6.076477 8.444438 6.132349 8.471014 7.417172 3.865903 3.400359 3.402243 2.153813 2.153987 1.083584 7.535959 5.851362 4.949233 5.739582 6.596448 4.391210 4.343896 3.209873 6.662354 8.615885 5.250657 9.414010 9.459979 7.702261 4.308688 4.302601 2.484188 2.483198 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:-5.4342,-.8152,-1.5535;-6.5055,.275,.9457;.458,-1.8187,.9886;-.4981,-2.0732,-1.05;3.8166,1.3376,-1.0439;2.3037,-3.9458,2.7876;-1.4464,.8733,-.3254;-2.6057,-.1007,-.2953;-1.3372,-.4239,.4882;-.6871,1.0159,-1.6313;-1.5022,2.1578,.4809;-3.855,.1707,.4359;-.4673,-1.5219,.0209;-5.0852,-.0906,-.0052;1.4965,-2.7348,.6087;2.6598,-2.0315,-.0899;1.9335,-3.4019,1.842;2.6827,-.6436,-.1897;3.6887,-2.7989,-.6349;3.7484,-.0227,-.8413;4.7471,-2.1643,-1.2809;4.785,-.7775,-1.3866;3.1224,2.2223,-.2379;2.4325,3.2483,-.8785;3.172,2.1543,1.1545;1.7817,4.2163,-.1164;2.5069,3.1207,1.9055;1.8113,4.1537,1.2761;-2.7117,-.6897,-1.1986;-1.3573,-.2996,1.5638;.336,1.3532,-1.4425;-1.1773,1.7703,-2.2538;-.6459,.0827,-2.192;-1.9951,2.033,1.4465;-2.0439,2.928,-.0769;-.4903,2.5263,.6666;-3.7857,.6248,1.4174;1.079,-3.4887,-.0661;1.8848,-.0506,.2318;3.6687,-3.8797,-.5515;5.5502,-2.7545,-1.7061;5.5972,-.2677,-1.8892;2.4221,3.2759,-1.9611;3.7229,1.3564,1.6366;1.2457,5.0163,-.6142;2.5425,3.0697,2.9877;1.3003,4.9046,1.8669; 0.2098769 0.0877540 0.0716132 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= 1.05D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94425643954 -2050.94425644 1 2.044032853107e+03 -1.041892068955e+04 3.523557505113e+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. PT828.200S 2024-09-21T05:36:52.000 -101.57697 -101.57539 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25810 -10.22671 -10.22631 -10.21903 -10.21644 -10.21516 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19545 -10.19488 -10.19346 -10.19334 -10.18303 -10.17624 -9.49136 -9.48969 -7.25626 -7.25467 -7.24602 -7.24571 -7.24426 -7.24406 -1.14041 -1.10383 -1.05616 -0.93145 -0.92994 -0.90993 -0.89229 -0.87792 -0.84800 -0.82584 -0.78707 -0.78513 -0.77490 -0.76903 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60671 -0.58587 -0.57761 -0.57519 -0.54827 -0.53657 -0.53289 -0.51272 -0.50728 -0.50448 -0.49891 -0.49682 -0.49143 -0.48193 -0.47085 -0.46697 -0.45918 -0.45446 -0.44937 -0.44058 -0.43031 -0.42702 -0.42463 -0.42055 -0.41648 -0.40761 -0.40429 -0.39875 -0.39543 -0.39024 -0.38893 -0.38370 -0.37814 -0.37124 -0.36864 -0.36372 -0.35531 -0.35219 -0.35116 -0.34272 -0.33990 -0.33645 -0.32609 -0.31478 -0.30477 -0.28369 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0.28344 0.28541 0.28892 0.29078 0.29393 0.29566 0.29999 0.30588 0.30725 0.30983 0.31114 0.31353 0.31539 0.31725 0.32067 0.32230 0.32685 0.33201 0.33368 0.34018 0.34115 0.34589 0.35193 0.35389 0.35655 0.36089 0.36593 0.36875 0.37306 0.37614 0.38458 0.38690 0.39071 0.39474 0.39760 0.40213 0.40996 0.41403 0.42759 0.43337 0.43765 0.44001 0.44665 0.45221 0.45829 0.45957 0.46625 0.46727 0.47685 0.48598 0.48887 0.49161 0.49254 0.50194 0.51068 0.51775 0.52479 0.52824 0.53249 0.53515 0.54431 0.54958 0.55135 0.55519 0.55952 0.56296 0.56532 0.57204 0.57515 0.57595 0.57896 0.58413 0.59471 0.60147 0.60731 0.61132 0.61618 0.62099 0.62657 0.62885 0.63486 0.63885 0.64190 0.64318 0.65363 0.65582 0.65830 0.66481 0.66725 0.67141 0.67211 0.67542 0.68040 0.68398 0.68754 0.68874 0.69387 0.69546 0.70128 0.70371 0.70541 0.70669 0.71535 0.71660 0.71897 0.72737 0.72981 0.73150 0.73320 0.74299 0.74394 0.74874 0.75190 0.75634 0.75871 0.76296 0.76806 0.77385 0.78286 0.78852 0.79064 0.79628 0.79752 0.80421 0.81021 0.81387 0.81924 0.82813 0.83220 0.83427 0.83980 0.84230 0.84639 0.86085 0.86295 0.86614 0.87177 0.87889 0.88585 0.89134 0.90057 0.90322 0.90871 0.91343 0.91948 0.92744 0.93124 0.93504 0.93806 0.94671 0.95002 0.95413 0.95669 0.96158 0.96688 0.96875 0.97913 0.98369 0.99538 1.00120 1.00416 1.01448 1.01839 1.02713 1.03082 1.03811 1.04024 1.04090 1.04907 1.05781 1.06715 1.06955 1.07393 1.08584 1.09478 1.10521 1.11198 1.11457 1.12249 1.13593 1.13866 1.14071 1.15439 1.15631 1.15715 1.16964 1.18076 1.20160 1.21600 1.21700 1.22175 1.24373 1.24865 1.27124 1.28367 1.28713 1.30083 1.31256 1.31713 1.32940 1.33259 1.33830 1.35650 1.36082 1.37543 1.38526 1.40622 1.41259 1.42954 1.43404 1.44122 1.44638 1.45375 1.46522 1.47300 1.47800 1.48451 1.49542 1.49812 1.50855 1.51025 1.51448 1.51602 1.53131 1.54173 1.54751 1.55070 1.55508 1.56078 1.56764 1.56879 1.57580 1.57841 1.58931 1.59279 1.60624 1.61242 1.61556 1.61847 1.63822 1.64246 1.64855 1.65472 1.65746 1.66013 1.67239 1.67421 1.68080 1.68736 1.69218 1.70548 1.70908 1.71286 1.72675 1.74131 1.74526 1.75344 1.75885 1.76713 1.77006 1.77456 1.78201 1.78844 1.79451 1.80421 1.81149 1.81646 1.82187 1.83816 1.84545 1.84858 1.85673 1.87416 1.89126 1.89308 1.89637 1.90165 1.91372 1.91890 1.92571 1.92750 1.92957 1.93986 1.94810 1.95385 1.96211 1.96580 1.96984 1.98178 1.98769 1.99514 2.00442 2.00720 2.01032 2.02087 2.02476 2.03956 2.04420 2.05670 2.06573 2.07559 2.08018 2.08464 2.09137 2.09919 2.10329 2.10923 2.12951 2.13687 2.14697 2.17579 2.18398 2.19026 2.20854 2.21615 2.22921 2.23654 2.25051 2.26396 2.26568 2.26989 2.28683 2.29784 2.31684 2.32475 2.33045 2.33541 2.34835 2.37186 2.38968 2.39661 2.40341 2.40793 2.42394 2.43062 2.44067 2.45050 2.47618 2.47698 2.48564 2.49723 2.50612 2.51956 2.52518 2.54134 2.55652 2.56002 2.58253 2.58330 2.60489 2.61317 2.62649 2.63603 2.64452 2.65160 2.66059 2.66654 2.67499 2.68075 2.69758 2.70293 2.71114 2.71624 2.72222 2.72767 2.73919 2.74258 2.74794 2.75164 2.75344 2.75812 2.76376 2.76690 2.77887 2.78465 2.80084 2.80792 2.81650 2.82284 2.82600 2.83879 2.84274 2.84866 2.85639 2.86149 2.87288 2.87432 2.88452 2.89245 2.90171 2.90885 2.91449 2.92876 2.93380 2.94222 2.95038 2.96745 2.97698 2.98185 2.99602 3.01523 3.03508 3.04855 3.06321 3.06485 3.07366 3.07962 3.08662 3.10633 3.11344 3.11615 3.12741 3.14539 3.14986 3.17004 3.17384 3.19459 3.20501 3.21826 3.22496 3.26024 3.27528 3.28906 3.32655 3.34206 3.35722 3.36788 3.37206 3.38939 3.41864 3.44917 3.45258 3.50280 3.53303 3.54073 3.55922 3.61011 3.61148 3.63677 3.63727 3.66858 3.67877 3.70445 3.72361 3.77300 3.79295 3.82313 3.83260 3.86086 3.87719 3.94551 3.97561 3.97650 4.01090 4.02248 4.02588 4.06261 4.09586 4.13396 4.14003 4.15081 4.16821 4.18279 4.21591 4.25686 4.29999 4.30633 4.51783 4.53821 4.63093 4.82445 4.84683 5.11432 5.12483 5.14284 5.26705 5.41435 5.42874 5.66352 5.89090 5.89506 9.74638 9.77990 23.48874 23.59283 23.62621 23.74946 23.77943 23.86224 23.87332 23.93592 23.93766 23.95272 23.95580 23.97394 23.98748 23.99870 24.05850 24.06117 24.07902 24.08838 24.16674 24.17461 24.17847 24.34963 25.79537 25.86015 25.91496 26.04367 26.43282 26.53296 35.88310 49.92010 49.97229 50.02304 215.73636 215.77194 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 0.391980 0.547506 0.155126 -0.147718 0.036762 -0.245179 0.054523 0.884167 -0.232115 -0.659303 -0.630272 -0.730301 -0.787855 -0.624466 0.890160 0.400892 -0.561412 0.889520 -0.359467 -0.985750 -0.102134 -0.514475 -0.323279 0.064070 -0.133846 -0.037057 -0.041668 -0.176547 0.181372 0.177084 0.183293 0.152356 0.172179 0.126375 0.154386 0.203344 0.149462 0.226722 0.171322 0.125664 0.136628 0.135571 0.139284 0.148625 0.130639 0.133604 0.130224 -0.00000 1.0800 4.0233 -1.1929 4.3331 -190.2069 -179.9673 -185.4577 -2.9526 -11.1948 13.5328 -4.9963 5.2434 -0.2471 -2.9526 -11.1948 13.5328 67.6796 50.2604 -32.8955 -36.2170 -23.2538 -30.8043 -39.4672 63.9554 -57.4219 44.1148 -13258.8185 -5158.1676 -1713.2064 -182.3347 -261.0977 24.4349 252.8563 -56.9719 180.3556 -3120.0887 -2406.7825 -1292.0535 179.7085 -175.6818 146.0502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cypermethrin CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9442564 RMSD=6.363e-09 Dipole=-0.9191507,1.2059329,-0.7792137 Quadrupole=6.327083,-3.1921091,-3.1349739,-4.899159,-11.6275437,-0.7819217 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.4985587561 -4.9386852744 -1.1341107594 0 -4.3176354681 -4.7648052809 1.1556199651 0 1.5680285093 -0.4970967387 1.2995253691 0 1.4376781913 -1.7084699536 -0.6110537707 0 1.4065383095 3.7291154588 -1.4366971407 0 4.133681707 -0.0326571932 3.3898259522 0 -1.5356768664 -0.5998939112 -0.4200081425 0 -1.4862317864 -2.0904090309 -0.1560601755 0 -0.5565747584 -1.1625404447 0.6199239027 0 -1.0200306748 -0.1100072866 -1.7602888352 0 -2.6747149688 0.2392709827 0.1291287744 0 -2.5530470803 -2.8076049183 0.5626834396 0 0.891701207 -1.1967833638 0.3333277255 0 -3.045268724 -4.0012275611 0.2319674533 0 2.9661665145 -0.2769319663 1.0568275531 0 3.2143683327 0.9561262584 0.188524958 0 3.6004874729 -0.1434646349 2.3747212098 0 2.1558498238 1.7835743988 -0.1741788262 0 4.5110564324 1.2322723102 -0.2439341711 0 2.4029533509 2.8974979157 -0.9765543906 0 4.7422354124 2.3494280575 -1.0431806497 0 3.6944725095 3.1872289694 -1.4120373161 0 0.1900959332 3.8261544444 -0.7848015912 0 -0.9533673638 3.7944548475 -1.5787072329 0 0.0995526298 4.0328758017 0.5917486024 0 -2.2030082295 3.9686731269 -0.9875150431 0 -1.1561782361 4.1932142562 1.1730320944 0 -2.3099499379 4.1628896167 0.3889459367 0 -0.977680595 -2.6589815471 -0.9255708169 0 -0.8004785927 -0.9439758633 1.6521770181 0 -0.6822218847 0.927294452 -1.6826610142 0 -1.8314940707 -0.1424369226 -2.4933916653 0 -0.1952303447 -0.71540947 -2.1346004478 0 -2.9989916634 -0.0803119143 1.1208915619 0 -3.5380324008 0.185142917 -0.5413005427 0 -2.3677851951 1.285824966 0.1982360377 0 -2.9883957696 -2.3365854346 1.4361776517 0 3.3848027774 -1.1555077974 0.5559454039 0 1.15211202 1.5679684476 0.160500236 0 5.3333268995 0.5869691605 0.0440468891 0 5.7475107995 2.5702446711 -1.3822156962 0 3.8549950971 4.0570696807 -2.0364958191 0 -0.8459932057 3.6409463496 -2.6454132035 0 0.9996515473 4.0665279323 1.1928660576 0 -3.0935993005 3.9458030549 -1.6050274251 0 -1.2297813102 4.3527052296 2.2427026394 0 -3.2830689885 4.293160104 0.847447379 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4986,-4.9387,-1.1341;-4.3176,-4.7648,1.1556;1.568,-.4971,1.2995;1.4377,-1.7085,-.6111;1.4065,3.7291,-1.4367;4.1337,-.0327,3.3898;-1.5357,-.5999,-.42;-1.4862,-2.0904,-.1561;-.5566,-1.1625,.6199;-1.02,-.11,-1.7603;-2.6747,.2393,.1291;-2.553,-2.8076,.5627;.8917,-1.1968,.3333;-3.0453,-4.0012,.232;2.9662,-.2769,1.0568;3.2144,.9561,.1885;3.6005,-.1435,2.3747;2.1559,1.7836,-.1742;4.5111,1.2323,-.2439;2.403,2.8975,-.9766;4.7422,2.3494,-1.0432;3.6945,3.1872,-1.412;.1901,3.8262,-.7848;-.9534,3.7945,-1.5787;.0996,4.0329,.5917;-2.203,3.9687,-.9875;-1.1562,4.1932,1.173;-2.31,4.1629,.3889;-.9777,-2.659,-.9256;-.8005,-.944,1.6522;-.6822,.9273,-1.6827;-1.8315,-.1424,-2.4934;-.1952,-.7154,-2.1346;-2.999,-.0803,1.1209;-3.538,.1851,-.5413;-2.3678,1.2858,.1982;-2.9884,-2.3366,1.4362;3.3848,-1.1555,.5559;1.1521,1.568,.1605;5.3333,.587,.044;5.7475,2.5702,-1.3822;3.855,4.0571,-2.0365;-.846,3.6409,-2.6454;.9997,4.0665,1.1929;-3.0936,3.9458,-1.605;-1.2298,4.3527,2.2427;-3.2831,4.2932,.8474; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2800.4426797333 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 -0.0566048448 0.000000 2.929529 0.000000 6.495185 7.271526 0.000000 5.118773 6.751737 2.265994 0.000000 9.511683 10.565650 5.037247 5.499999 0.000000 9.408599 9.940305 3.341801 5.107232 6.699520 0.000000 4.501355 5.250560 3.549697 3.179038 5.332036 6.854066 0.000000 3.177116 4.109714 3.739770 2.983646 6.623822 6.956370 1.514513 0.000000 4.594258 5.235347 2.327791 2.406323 5.657897 5.563048 1.535145 1.525567 0.000000 5.088642 6.406549 4.026208 3.148993 4.553220 7.286317 1.517311 2.590923 2.643488 0.000000 5.332733 5.365972 4.462391 4.610135 5.593519 7.553831 1.517616 2.630824 2.586981 2.535720 0.000000 2.724625 2.701107 4.781699 4.302516 7.899655 7.772092 2.621967 1.472772 2.587550 3.876000 3.079972 0.000000 5.258238 6.367428 1.371320 1.204894 5.259518 4.605194 2.610739 2.587012 1.476758 3.036286 3.850100 3.809677 0.000000 1.744674 1.747885 5.890766 5.105314 9.075309 8.789707 3.777964 2.496475 3.795030 4.817911 4.257900 1.332813 4.834761 0.000000 7.509686 8.555965 1.436024 2.677201 4.969761 2.620237 4.748888 4.958190 3.658537 4.884033 5.739916 6.091814 2.381803 7.119559 0.000000 8.314788 9.507650 2.461019 3.300913 3.687691 3.474357 5.035319 5.612108 4.346822 4.781700 5.932850 6.897010 3.170295 7.985005 1.528393 0.000000 8.514952 9.248766 2.326369 4.005226 5.859795 1.151960 5.865068 6.005844 4.625905 6.200695 6.675877 6.946014 3.551660 7.977456 1.468680 2.477427 0.000000 8.232482 9.303529 2.778273 3.591797 2.437324 4.462359 4.400991 5.317221 4.082577 4.023383 5.080475 6.617825 3.276914 7.789770 2.533313 1.391649 3.506758 0.000000 9.381249 10.764269 3.746251 4.269473 4.158719 3.866092 6.320666 6.856778 5.671178 5.890159 7.263645 8.177579 4.396962 9.204024 2.521183 1.394517 3.095019 2.419876 0.000000 9.244210 10.412654 4.171440 4.720200 1.377012 5.535929 5.296631 6.377945 5.271761 4.623435 5.837073 7.712288 4.556623 8.873334 3.811674 2.405146 4.681088 1.394881 2.784566 0.000000 10.273946 11.727246 4.864829 5.251035 3.631152 5.069143 6.964124 7.700191 6.570938 6.306090 7.799886 9.077166 5.412671 10.129267 3.802923 2.406817 4.381798 2.786529 1.392938 2.403552 0.000000 10.220634 11.576769 5.044660 5.450006 2.351360 5.798143 6.533061 7.501376 6.412547 5.763643 7.185555 8.880825 5.488296 9.990034 4.315801 2.787493 5.043996 2.422788 2.419324 1.393417 1.391320 0.000000 9.174601 9.893911 4.993357 5.676153 1.383516 6.918801 4.764585 6.181514 5.236205 4.231944 4.680614 7.303924 5.193493 8.530493 5.285214 4.281431 6.113201 2.899859 5.068675 2.407470 4.792646 3.616947 0.000000 8.879922 9.594570 5.749702 6.077469 2.365077 8.075344 4.581699 6.077787 5.437208 3.909251 4.303379 7.122620 5.654433 8.272077 6.235782 5.343149 7.202389 3.960249 6.181127 3.525905 5.900405 4.690300 1.392408 0.000000 9.498299 9.860461 4.814356 6.016674 2.432093 6.374323 5.015993 6.369344 5.236759 4.893774 4.722501 7.336846 5.295622 8.635170 5.196943 4.396709 5.733878 3.142349 5.291797 3.009038 5.202066 4.201634 1.394927 2.424121 0.000000 8.913466 9.237874 6.276494 6.754722 3.645268 8.679021 4.651795 6.157724 5.623518 4.316509 3.921459 6.960143 6.164722 8.106532 6.994631 6.309237 7.867329 4.943260 7.288310 4.728892 7.131722 5.964156 2.405899 1.393364 2.792845 0.000000 9.514015 9.499538 5.425525 6.688866 3.686949 7.124239 5.065144 6.431123 5.417524 5.209666 4.362265 7.164861 5.826748 8.461864 6.081894 5.527176 6.548031 4.311713 6.549238 4.355114 6.565244 5.587791 2.404225 2.787868 1.393004 2.411273 0.000000 9.230056 9.182719 6.130526 7.036873 4.163342 8.253986 4.892649 6.330820 5.611406 4.953862 3.949094 6.976896 6.243377 8.198667 6.927877 6.390743 7.577682 5.091328 7.450851 5.067274 7.421115 6.344174 2.782320 2.418206 2.421515 1.394203 1.395314 0.000000 2.748383 4.463311 4.013158 2.614642 6.837656 7.186533 2.192441 1.083534 2.192081 2.682502 3.520253 2.172273 2.686529 2.723314 5.015774 5.646547 6.178946 5.488161 6.762597 6.504287 7.603646 7.499589 6.590941 6.486449 6.945764 6.740258 7.168583 7.073954 0.000000 5.157963 5.216867 2.435958 3.273532 6.020785 5.309978 2.225502 2.248174 1.082962 3.519749 2.689333 2.780577 2.160266 4.050045 3.871305 4.676715 4.531158 4.417577 6.045138 5.650586 6.988071 6.830875 5.447407 5.737135 5.167554 5.750581 5.171733 5.473055 3.101198 0.000000 6.165201 7.326122 3.998244 3.548179 3.503372 7.060068 2.157541 3.476130 3.112088 1.093680 2.779566 4.742471 3.324628 5.791383 4.718654 4.322682 5.995871 3.326167 5.397507 3.728082 5.644124 4.933153 3.157607 2.881828 3.927944 3.470735 4.364155 4.172545 3.677208 3.825805 0.000000 5.029574 6.392376 5.105757 4.084500 5.156586 8.378999 2.143757 3.062176 3.515503 1.094059 2.781067 4.118659 4.064207 4.877612 5.969899 5.818956 7.294172 4.998718 6.868612 5.428862 7.178191 6.541583 4.770306 4.136045 5.538977 4.393963 5.718093 5.203136 3.085459 4.346400 1.767042 0.000000 4.913488 6.649615 3.866518 2.444126 4.775619 7.051590 2.179442 2.733483 2.813876 1.089457 3.490520 4.148725 2.739308 4.951764 4.513525 4.451551 5.921873 3.951677 5.432975 4.598340 5.912951 5.557200 4.753550 4.606806 5.483255 5.223754 5.996536 5.885416 2.418978 3.841647 1.771972 1.770420 0.000000 5.379522 4.866673 4.589476 5.033346 6.360950 7.485009 2.187608 2.821265 2.718012 3.495478 1.091275 2.819324 4.123622 4.020685 5.968742 6.367837 6.717827 5.632377 7.745092 6.515185 8.397228 7.867338 5.390958 5.146477 5.176802 4.633924 4.654214 4.360652 3.863061 2.421082 3.773937 3.798678 4.343116 0.000000 5.261705 5.290492 5.470461 5.324315 6.149004 8.623015 2.154164 3.088111 3.471856 2.813073 1.094405 3.338490 4.721995 4.285610 6.713578 6.835348 7.718137 5.925374 8.122360 6.545352 8.573147 7.879075 5.216819 4.558930 5.414875 4.036892 4.967575 4.265679 3.846051 3.685167 3.163723 2.613473 3.811027 1.767460 0.000000 6.366850 6.428734 4.458955 4.909410 4.784161 7.361638 2.151875 3.507366 3.074540 2.756920 1.092821 4.113795 4.099493 5.330389 5.624094 5.591890 6.511546 4.566149 6.893246 5.170838 7.295530 6.554333 3.736629 3.383981 3.713340 2.937828 3.297140 2.883958 4.330916 3.089079 2.550969 3.093930 3.763916 1.765232 1.768585 0.000000 3.690155 2.782417 4.915628 4.916891 8.022567 7.736202 2.927783 2.202798 2.821065 4.364574 2.905479 1.083688 4.191727 2.055332 6.312123 7.132522 7.007426 6.784705 8.473565 7.891993 9.373825 9.126093 7.281135 7.128852 7.128711 6.800544 6.787087 6.618169 3.118456 2.602499 5.069369 4.646959 4.814607 2.278220 3.251405 3.878081 0.000000 7.196017 8.527262 2.070528 2.336439 5.634155 3.138868 5.047010 5.010785 3.941903 5.085329 6.232603 6.163403 2.503361 7.039098 1.094548 2.150127 2.092534 3.268273 2.758577 4.442909 4.084655 4.777888 6.068007 6.919436 6.141130 7.737127 7.043446 7.793808 4.846296 4.331634 5.088233 6.126542 4.499929 6.498311 7.136311 6.259419 6.541209 0.000000 7.572315 8.426887 2.394757 3.378149 2.699320 4.677639 3.501546 4.521592 3.253669 3.350110 4.051052 5.747660 2.782362 6.974171 2.738221 2.151287 3.718376 1.079808 3.399819 2.150615 3.866331 3.399776 2.630299 3.523511 2.714705 4.282307 3.639415 4.332629 4.856199 3.513911 2.678150 4.344023 3.506656 4.568462 4.939857 3.531389 5.832384 3.543813 0.000000 9.657088 11.091355 4.114474 4.568838 5.242648 3.607953 6.986215 7.329037 6.171172 6.641277 8.016038 8.601570 4.795153 9.554461 2.715787 2.155722 2.994713 3.402330 1.084195 3.868754 2.153535 3.401085 6.134504 7.241811 6.290202 8.324445 7.509546 8.445463 7.162763 6.523300 6.267708 7.635790 6.083390 8.428072 8.899725 7.734294 8.929517 2.663646 4.296333 0.000000 11.155413 12.710261 5.836813 6.121825 4.493327 5.670267 8.001278 8.692076 7.594981 7.288780 8.868567 10.079839 6.380633 11.095170 4.668107 3.389604 5.107691 3.870172 2.148179 3.384925 1.083644 2.143951 5.728793 6.814622 6.159160 8.082212 7.538186 8.402155 8.531209 8.027045 6.643118 8.126172 6.832114 9.475880 9.623781 8.366934 10.408477 4.818723 4.949972 2.477732 0.000000 11.050138 12.442145 6.090951 6.412235 2.542096 6.800625 7.304771 8.358004 7.332315 6.419244 7.867822 9.743844 6.480752 10.848766 5.398355 3.870009 6.096564 3.394716 3.409278 2.139277 2.165620 1.082746 3.879632 4.837240 4.583841 6.148787 5.952433 6.625746 8.348308 7.764676 5.523317 7.083839 6.260232 8.606053 8.478460 7.169157 9.988508 5.840616 4.281121 4.307635 2.494062 0.000000 8.867079 9.856816 6.205920 6.161982 2.557864 8.643879 4.838679 6.281339 5.815469 3.857899 4.755387 7.402009 5.941053 8.456888 6.602190 5.632584 7.700306 4.309048 6.345612 3.727393 5.955121 4.726828 2.137676 1.083031 3.395126 2.167377 3.870625 3.409242 6.531791 6.284335 2.884028 3.912584 4.434214 5.715612 4.859727 3.993593 7.548520 7.152224 4.020300 7.398917 6.798262 4.758490 0.000000 9.937110 10.308607 4.600119 6.066020 2.682165 5.608217 5.550202 6.775477 5.485732 5.499426 5.411137 7.763537 5.334126 9.075978 4.769836 3.948198 5.087747 2.901290 4.735754 2.835890 4.685645 3.849772 2.150425 3.401459 1.082891 3.875651 2.159640 3.407203 7.323257 5.343836 4.577351 6.270508 5.946991 5.761129 6.217963 4.478976 7.547422 5.776181 2.707734 5.675197 5.604648 4.310668 4.280177 0.000000 8.916836 9.219226 7.064457 7.313772 4.508495 9.644185 4.949218 6.412409 6.122261 4.557784 4.113532 7.113346 6.788670 8.156726 7.850970 7.207319 8.796096 5.854851 8.188200 5.630809 8.016507 6.833052 3.386701 2.145738 3.876806 1.083973 3.395943 2.153407 6.968641 6.306958 3.864216 4.369875 5.514335 4.863043 3.933396 3.294548 6.980573 8.524252 5.176606 9.220320 8.950253 6.962866 2.495410 4.959585 0.000000 9.967076 9.687393 5.677843 7.210902 4.569139 7.022395 5.631327 6.879938 5.788312 5.998645 4.845139 7.472853 6.240451 8.782212 6.359703 5.958763 6.600339 4.889197 6.991258 5.067347 7.104585 6.242094 3.385128 3.871850 2.143611 3.395432 1.083997 2.153882 7.698394 5.346761 5.238486 6.557358 6.776198 4.903081 5.517905 3.857545 6.963463 7.381053 4.214705 7.879673 8.062246 6.652360 4.954550 2.480811 4.294696 0.000000 9.474650 9.122063 6.832575 7.773818 5.246702 8.954584 5.348065 6.707131 6.103295 5.595490 4.161742 7.143871 6.916105 8.320591 7.744839 7.333939 8.330639 6.076477 8.444438 6.132349 8.471014 7.417172 3.865903 3.400359 3.402243 2.153813 2.153987 1.083584 7.535959 5.851362 4.949233 5.739582 6.596448 4.391210 4.343896 3.209873 6.662354 8.615885 5.250657 9.414010 9.459979 7.702261 4.308688 4.302601 2.484188 2.483198 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:-5.4342,-.8152,-1.5535;-6.5055,.275,.9457;.458,-1.8187,.9886;-.4981,-2.0732,-1.05;3.8166,1.3376,-1.0439;2.3037,-3.9458,2.7876;-1.4464,.8733,-.3254;-2.6057,-.1007,-.2953;-1.3372,-.4239,.4882;-.6871,1.0159,-1.6313;-1.5022,2.1578,.4809;-3.855,.1707,.4359;-.4673,-1.5219,.0209;-5.0852,-.0906,-.0052;1.4965,-2.7348,.6087;2.6598,-2.0315,-.0899;1.9335,-3.4019,1.842;2.6827,-.6436,-.1897;3.6887,-2.7989,-.6349;3.7484,-.0227,-.8413;4.7471,-2.1643,-1.2809;4.785,-.7775,-1.3866;3.1224,2.2223,-.2379;2.4325,3.2483,-.8785;3.172,2.1543,1.1545;1.7817,4.2163,-.1164;2.5069,3.1207,1.9055;1.8113,4.1537,1.2761;-2.7117,-.6897,-1.1986;-1.3573,-.2996,1.5638;.336,1.3532,-1.4425;-1.1773,1.7703,-2.2538;-.6459,.0827,-2.192;-1.9951,2.033,1.4465;-2.0439,2.928,-.0769;-.4903,2.5263,.6666;-3.7857,.6248,1.4174;1.079,-3.4887,-.0661;1.8848,-.0506,.2318;3.6687,-3.8797,-.5515;5.5502,-2.7545,-1.7061;5.5972,-.2677,-1.8892;2.4221,3.2759,-1.9611;3.7229,1.3564,1.6366;1.2457,5.0163,-.6142;2.5425,3.0697,2.9877;1.3003,4.9046,1.8669; 0.2098769 0.0877540 0.0716132 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= 1.05D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94425643954 -2050.94425644 1 2.044032853107e+03 -1.041892068955e+04 3.523557505113e+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 4.6452 266.91 0.0225 0.000 105 111 -0.12695 108 109 0.66640 -2050.77354710 2 Singlet-A 4.9441 250.77 0.1486 0.000 105 109 -0.11198 108 110 0.52734 108 111 -0.37705 108 112 0.20828 3 Singlet-A 4.9951 248.21 0.0146 0.000 104 111 0.14537 106 109 0.10573 108 110 -0.33019 108 111 -0.11524 108 112 0.53878 4 Singlet-A 5.0510 245.47 0.0475 0.000 108 109 -0.10072 108 110 0.28769 108 111 0.55406 108 112 0.26060 108 113 -0.11405 5 Singlet-A 5.2014 238.37 0.1212 0.000 107 109 0.49104 107 110 -0.39845 107 111 -0.13857 107 113 0.19797 107 114 0.17580 6 Singlet-A 5.3269 232.75 0.0186 0.000 107 109 0.49897 107 110 0.40230 107 111 0.12273 107 113 -0.14647 107 114 -0.19299 7 Singlet-A 5.4099 229.18 0.0321 0.000 107 110 0.29183 107 113 0.11782 107 114 0.42807 107 115 0.38895 107 116 0.21971 8 Singlet-A 5.4433 227.77 0.0109 0.000 106 109 0.45949 106 111 0.12298 106 112 0.10506 108 112 -0.14614 108 113 0.36049 108 114 -0.21150 9 Singlet-A 5.4813 226.20 0.0071 0.000 104 109 0.12024 104 110 0.15721 104 111 -0.17288 105 109 0.10887 106 109 -0.26103 107 111 0.25336 108 112 0.16587 108 113 0.37057 108 114 -0.22539 108 115 0.11919 10 Singlet-A 5.5096 225.03 0.0238 0.000 106 109 0.19914 107 110 -0.19150 107 111 0.59974 PT52185S 2024-09-21T07:26:02.000 -101.57697 -101.57539 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25810 -10.22671 -10.22631 -10.21903 -10.21644 -10.21516 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19545 -10.19488 -10.19346 -10.19334 -10.18303 -10.17624 -9.49136 -9.48969 -7.25626 -7.25467 -7.24602 -7.24571 -7.24426 -7.24406 -1.14041 -1.10383 -1.05616 -0.93145 -0.92994 -0.90993 -0.89229 -0.87792 -0.84800 -0.82584 -0.78707 -0.78513 -0.77490 -0.76903 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60671 -0.58587 -0.57761 -0.57519 -0.54827 -0.53657 -0.53289 -0.51272 -0.50728 -0.50448 -0.49891 -0.49682 -0.49143 -0.48193 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0.19919 0.20034 0.20422 0.20656 0.20867 0.20901 0.21138 0.21276 0.21676 0.21845 0.22106 0.22413 0.22805 0.22953 0.23106 0.23267 0.23483 0.23724 0.23915 0.23927 0.24405 0.24577 0.24794 0.25061 0.25298 0.25503 0.25565 0.26075 0.26137 0.26696 0.26799 0.27088 0.27605 0.27700 0.27872 0.28240 0.28344 0.28541 0.28892 0.29078 0.29393 0.29566 0.29999 0.30588 0.30725 0.30983 0.31114 0.31353 0.31539 0.31725 0.32067 0.32230 0.32685 0.33201 0.33368 0.34018 0.34115 0.34589 0.35193 0.35389 0.35655 0.36089 0.36593 0.36875 0.37306 0.37614 0.38458 0.38690 0.39071 0.39474 0.39760 0.40213 0.40996 0.41403 0.42759 0.43337 0.43765 0.44001 0.44665 0.45221 0.45829 0.45957 0.46625 0.46727 0.47685 0.48598 0.48887 0.49161 0.49254 0.50194 0.51068 0.51775 0.52479 0.52824 0.53249 0.53515 0.54431 0.54958 0.55135 0.55519 0.55952 0.56296 0.56532 0.57204 0.57515 0.57595 0.57896 0.58413 0.59471 0.60147 0.60731 0.61132 0.61618 0.62099 0.62657 0.62885 0.63486 0.63885 0.64190 0.64318 0.65363 0.65582 0.65830 0.66481 0.66725 0.67141 0.67211 0.67542 0.68040 0.68398 0.68754 0.68874 0.69387 0.69546 0.70128 0.70371 0.70541 0.70669 0.71535 0.71660 0.71897 0.72737 0.72981 0.73150 0.73320 0.74299 0.74394 0.74874 0.75190 0.75634 0.75871 0.76296 0.76806 0.77385 0.78286 0.78852 0.79064 0.79628 0.79752 0.80421 0.81021 0.81387 0.81924 0.82813 0.83220 0.83427 0.83980 0.84230 0.84639 0.86085 0.86295 0.86614 0.87177 0.87889 0.88585 0.89134 0.90057 0.90322 0.90871 0.91343 0.91948 0.92744 0.93124 0.93504 0.93806 0.94671 0.95002 0.95413 0.95669 0.96158 0.96688 0.96875 0.97913 0.98369 0.99538 1.00120 1.00416 1.01448 1.01839 1.02713 1.03082 1.03811 1.04024 1.04090 1.04907 1.05781 1.06715 1.06955 1.07393 1.08584 1.09478 1.10521 1.11198 1.11457 1.12249 1.13593 1.13866 1.14071 1.15439 1.15631 1.15715 1.16964 1.18076 1.20160 1.21600 1.21700 1.22175 1.24373 1.24865 1.27124 1.28367 1.28713 1.30083 1.31256 1.31713 1.32940 1.33259 1.33830 1.35650 1.36082 1.37543 1.38526 1.40622 1.41259 1.42954 1.43404 1.44122 1.44638 1.45375 1.46522 1.47300 1.47800 1.48451 1.49542 1.49812 1.50855 1.51025 1.51448 1.51602 1.53131 1.54173 1.54751 1.55070 1.55508 1.56078 1.56764 1.56879 1.57580 1.57841 1.58931 1.59279 1.60624 1.61242 1.61556 1.61847 1.63822 1.64246 1.64855 1.65472 1.65746 1.66013 1.67239 1.67421 1.68080 1.68736 1.69218 1.70548 1.70908 1.71286 1.72675 1.74131 1.74526 1.75344 1.75885 1.76713 1.77006 1.77456 1.78201 1.78844 1.79451 1.80421 1.81149 1.81646 1.82187 1.83816 1.84545 1.84858 1.85673 1.87416 1.89126 1.89308 1.89637 1.90165 1.91372 1.91890 1.92571 1.92750 1.92957 1.93986 1.94810 1.95385 1.96211 1.96580 1.96984 1.98178 1.98769 1.99514 2.00442 2.00720 2.01032 2.02087 2.02476 2.03956 2.04420 2.05670 2.06573 2.07559 2.08018 2.08464 2.09137 2.09919 2.10329 2.10923 2.12951 2.13687 2.14697 2.17579 2.18398 2.19026 2.20854 2.21615 2.22921 2.23654 2.25051 2.26396 2.26568 2.26989 2.28683 2.29784 2.31684 2.32475 2.33045 2.33541 2.34835 2.37186 2.38968 2.39661 2.40341 2.40793 2.42394 2.43062 2.44067 2.45050 2.47618 2.47698 2.48564 2.49723 2.50612 2.51956 2.52518 2.54134 2.55652 2.56002 2.58253 2.58330 2.60489 2.61317 2.62649 2.63603 2.64452 2.65160 2.66059 2.66654 2.67499 2.68075 2.69758 2.70293 2.71114 2.71624 2.72222 2.72767 2.73919 2.74258 2.74794 2.75164 2.75344 2.75812 2.76376 2.76690 2.77887 2.78465 2.80084 2.80792 2.81650 2.82284 2.82600 2.83879 2.84274 2.84866 2.85639 2.86149 2.87288 2.87432 2.88452 2.89245 2.90171 2.90885 2.91449 2.92876 2.93380 2.94222 2.95038 2.96745 2.97698 2.98185 2.99602 3.01523 3.03508 3.04855 3.06321 3.06485 3.07366 3.07962 3.08662 3.10633 3.11344 3.11615 3.12741 3.14539 3.14986 3.17004 3.17384 3.19459 3.20501 3.21826 3.22496 3.26024 3.27528 3.28906 3.32655 3.34206 3.35722 3.36788 3.37206 3.38939 3.41864 3.44917 3.45258 3.50280 3.53303 3.54073 3.55922 3.61011 3.61148 3.63677 3.63727 3.66858 3.67877 3.70445 3.72361 3.77300 3.79295 3.82313 3.83260 3.86086 3.87719 3.94551 3.97561 3.97650 4.01090 4.02248 4.02588 4.06261 4.09586 4.13396 4.14003 4.15081 4.16821 4.18279 4.21591 4.25686 4.29999 4.30633 4.51783 4.53821 4.63093 4.82445 4.84683 5.11432 5.12483 5.14284 5.26705 5.41435 5.42874 5.66352 5.89090 5.89506 9.74638 9.77990 23.48874 23.59283 23.62621 23.74946 23.77943 23.86224 23.87332 23.93592 23.93766 23.95272 23.95580 23.97394 23.98748 23.99870 24.05850 24.06117 24.07902 24.08838 24.16674 24.17461 24.17847 24.34963 25.79537 25.86015 25.91496 26.04367 26.43282 26.53296 35.88310 49.92010 49.97229 50.02304 215.73636 215.77194 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 0.391980 0.547506 0.155126 -0.147718 0.036762 -0.245179 0.054523 0.884167 -0.232115 -0.659303 -0.630272 -0.730301 -0.787855 -0.624466 0.890160 0.400892 -0.561412 0.889520 -0.359467 -0.985750 -0.102134 -0.514475 -0.323279 0.064070 -0.133846 -0.037057 -0.041668 -0.176547 0.181372 0.177084 0.183293 0.152356 0.172179 0.126375 0.154386 0.203344 0.149462 0.226722 0.171322 0.125664 0.136628 0.135571 0.139284 0.148625 0.130639 0.133604 0.130224 -0.00000 1.0800 4.0233 -1.1929 4.3331 -190.2069 -179.9673 -185.4577 -2.9526 -11.1948 13.5328 -4.9963 5.2434 -0.2471 -2.9526 -11.1948 13.5328 67.6796 50.2604 -32.8955 -36.2170 -23.2538 -30.8043 -39.4672 63.9554 -57.4219 44.1148 -13258.8185 -5158.1676 -1713.2064 -182.3347 -261.0977 24.4349 252.8563 -56.9719 180.3556 -3120.0887 -2406.7825 -1292.0535 179.7085 -175.6818 146.0502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cypermethrin CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9442564 RMSD=4.624e-09 PG=C01[X(C22H19Cl2N1O3)] 0 -2.4985587561 -4.9386852744 -1.1341107594 0 -4.3176354681 -4.7648052809 1.1556199651 0 1.5680285093 -0.4970967387 1.2995253691 0 1.4376781913 -1.7084699536 -0.6110537707 0 1.4065383095 3.7291154588 -1.4366971407 0 4.133681707 -0.0326571932 3.3898259522 0 -1.5356768664 -0.5998939112 -0.4200081425 0 -1.4862317864 -2.0904090309 -0.1560601755 0 -0.5565747584 -1.1625404447 0.6199239027 0 -1.0200306748 -0.1100072866 -1.7602888352 0 -2.6747149688 0.2392709827 0.1291287744 0 -2.5530470803 -2.8076049183 0.5626834396 0 0.891701207 -1.1967833638 0.3333277255 0 -3.045268724 -4.0012275611 0.2319674533 0 2.9661665145 -0.2769319663 1.0568275531 0 3.2143683327 0.9561262584 0.188524958 0 3.6004874729 -0.1434646349 2.3747212098 0 2.1558498238 1.7835743988 -0.1741788262 0 4.5110564324 1.2322723102 -0.2439341711 0 2.4029533509 2.8974979157 -0.9765543906 0 4.7422354124 2.3494280575 -1.0431806497 0 3.6944725095 3.1872289694 -1.4120373161 0 0.1900959332 3.8261544444 -0.7848015912 0 -0.9533673638 3.7944548475 -1.5787072329 0 0.0995526298 4.0328758017 0.5917486024 0 -2.2030082295 3.9686731269 -0.9875150431 0 -1.1561782361 4.1932142562 1.1730320944 0 -2.3099499379 4.1628896167 0.3889459367 0 -0.977680595 -2.6589815471 -0.9255708169 0 -0.8004785927 -0.9439758633 1.6521770181 0 -0.6822218847 0.927294452 -1.6826610142 0 -1.8314940707 -0.1424369226 -2.4933916653 0 -0.1952303447 -0.71540947 -2.1346004478 0 -2.9989916634 -0.0803119143 1.1208915619 0 -3.5380324008 0.185142917 -0.5413005427 0 -2.3677851951 1.285824966 0.1982360377 0 -2.9883957696 -2.3365854346 1.4361776517 0 3.3848027774 -1.1555077974 0.5559454039 0 1.15211202 1.5679684476 0.160500236 0 5.3333268995 0.5869691605 0.0440468891 0 5.7475107995 2.5702446711 -1.3822156962 0 3.8549950971 4.0570696807 -2.0364958191 0 -0.8459932057 3.6409463496 -2.6454132035 0 0.9996515473 4.0665279323 1.1928660576 0 -3.0935993005 3.9458030549 -1.6050274251 0 -1.2297813102 4.3527052296 2.2427026394 0 -3.2830689885 4.293160104 0.847447379 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4986,-4.9387,-1.1341;-4.3176,-4.7648,1.1556;1.568,-.4971,1.2995;1.4377,-1.7085,-.6111;1.4065,3.7291,-1.4367;4.1337,-.0327,3.3898;-1.5357,-.5999,-.42;-1.4862,-2.0904,-.1561;-.5566,-1.1625,.6199;-1.02,-.11,-1.7603;-2.6747,.2393,.1291;-2.553,-2.8076,.5627;.8917,-1.1968,.3333;-3.0453,-4.0012,.232;2.9662,-.2769,1.0568;3.2144,.9561,.1885;3.6005,-.1435,2.3747;2.1559,1.7836,-.1742;4.5111,1.2323,-.2439;2.403,2.8975,-.9766;4.7422,2.3494,-1.0432;3.6945,3.1872,-1.412;.1901,3.8262,-.7848;-.9534,3.7945,-1.5787;.0996,4.0329,.5917;-2.203,3.9687,-.9875;-1.1562,4.1932,1.173;-2.31,4.1629,.3889;-.9777,-2.659,-.9256;-.8005,-.944,1.6522;-.6822,.9273,-1.6827;-1.8315,-.1424,-2.4934;-.1952,-.7154,-2.1346;-2.999,-.0803,1.1209;-3.538,.1851,-.5413;-2.3678,1.2858,.1982;-2.9884,-2.3366,1.4362;3.3848,-1.1555,.5559;1.1521,1.568,.1605;5.3333,.587,.044;5.7475,2.5702,-1.3822;3.855,4.0571,-2.0365;-.846,3.6409,-2.6454;.9997,4.0665,1.1929;-3.0936,3.9458,-1.605;-1.2298,4.3527,2.2427;-3.2831,4.2932,.8474; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2800.4426797333 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 -0.0566048448 0.000000 2.929529 0.000000 6.495185 7.271526 0.000000 5.118773 6.751737 2.265994 0.000000 9.511683 10.565650 5.037247 5.499999 0.000000 9.408599 9.940305 3.341801 5.107232 6.699520 0.000000 4.501355 5.250560 3.549697 3.179038 5.332036 6.854066 0.000000 3.177116 4.109714 3.739770 2.983646 6.623822 6.956370 1.514513 0.000000 4.594258 5.235347 2.327791 2.406323 5.657897 5.563048 1.535145 1.525567 0.000000 5.088642 6.406549 4.026208 3.148993 4.553220 7.286317 1.517311 2.590923 2.643488 0.000000 5.332733 5.365972 4.462391 4.610135 5.593519 7.553831 1.517616 2.630824 2.586981 2.535720 0.000000 2.724625 2.701107 4.781699 4.302516 7.899655 7.772092 2.621967 1.472772 2.587550 3.876000 3.079972 0.000000 5.258238 6.367428 1.371320 1.204894 5.259518 4.605194 2.610739 2.587012 1.476758 3.036286 3.850100 3.809677 0.000000 1.744674 1.747885 5.890766 5.105314 9.075309 8.789707 3.777964 2.496475 3.795030 4.817911 4.257900 1.332813 4.834761 0.000000 7.509686 8.555965 1.436024 2.677201 4.969761 2.620237 4.748888 4.958190 3.658537 4.884033 5.739916 6.091814 2.381803 7.119559 0.000000 8.314788 9.507650 2.461019 3.300913 3.687691 3.474357 5.035319 5.612108 4.346822 4.781700 5.932850 6.897010 3.170295 7.985005 1.528393 0.000000 8.514952 9.248766 2.326369 4.005226 5.859795 1.151960 5.865068 6.005844 4.625905 6.200695 6.675877 6.946014 3.551660 7.977456 1.468680 2.477427 0.000000 8.232482 9.303529 2.778273 3.591797 2.437324 4.462359 4.400991 5.317221 4.082577 4.023383 5.080475 6.617825 3.276914 7.789770 2.533313 1.391649 3.506758 0.000000 9.381249 10.764269 3.746251 4.269473 4.158719 3.866092 6.320666 6.856778 5.671178 5.890159 7.263645 8.177579 4.396962 9.204024 2.521183 1.394517 3.095019 2.419876 0.000000 9.244210 10.412654 4.171440 4.720200 1.377012 5.535929 5.296631 6.377945 5.271761 4.623435 5.837073 7.712288 4.556623 8.873334 3.811674 2.405146 4.681088 1.394881 2.784566 0.000000 10.273946 11.727246 4.864829 5.251035 3.631152 5.069143 6.964124 7.700191 6.570938 6.306090 7.799886 9.077166 5.412671 10.129267 3.802923 2.406817 4.381798 2.786529 1.392938 2.403552 0.000000 10.220634 11.576769 5.044660 5.450006 2.351360 5.798143 6.533061 7.501376 6.412547 5.763643 7.185555 8.880825 5.488296 9.990034 4.315801 2.787493 5.043996 2.422788 2.419324 1.393417 1.391320 0.000000 9.174601 9.893911 4.993357 5.676153 1.383516 6.918801 4.764585 6.181514 5.236205 4.231944 4.680614 7.303924 5.193493 8.530493 5.285214 4.281431 6.113201 2.899859 5.068675 2.407470 4.792646 3.616947 0.000000 8.879922 9.594570 5.749702 6.077469 2.365077 8.075344 4.581699 6.077787 5.437208 3.909251 4.303379 7.122620 5.654433 8.272077 6.235782 5.343149 7.202389 3.960249 6.181127 3.525905 5.900405 4.690300 1.392408 0.000000 9.498299 9.860461 4.814356 6.016674 2.432093 6.374323 5.015993 6.369344 5.236759 4.893774 4.722501 7.336846 5.295622 8.635170 5.196943 4.396709 5.733878 3.142349 5.291797 3.009038 5.202066 4.201634 1.394927 2.424121 0.000000 8.913466 9.237874 6.276494 6.754722 3.645268 8.679021 4.651795 6.157724 5.623518 4.316509 3.921459 6.960143 6.164722 8.106532 6.994631 6.309237 7.867329 4.943260 7.288310 4.728892 7.131722 5.964156 2.405899 1.393364 2.792845 0.000000 9.514015 9.499538 5.425525 6.688866 3.686949 7.124239 5.065144 6.431123 5.417524 5.209666 4.362265 7.164861 5.826748 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2.779566 4.742471 3.324628 5.791383 4.718654 4.322682 5.995871 3.326167 5.397507 3.728082 5.644124 4.933153 3.157607 2.881828 3.927944 3.470735 4.364155 4.172545 3.677208 3.825805 0.000000 5.029574 6.392376 5.105757 4.084500 5.156586 8.378999 2.143757 3.062176 3.515503 1.094059 2.781067 4.118659 4.064207 4.877612 5.969899 5.818956 7.294172 4.998718 6.868612 5.428862 7.178191 6.541583 4.770306 4.136045 5.538977 4.393963 5.718093 5.203136 3.085459 4.346400 1.767042 0.000000 4.913488 6.649615 3.866518 2.444126 4.775619 7.051590 2.179442 2.733483 2.813876 1.089457 3.490520 4.148725 2.739308 4.951764 4.513525 4.451551 5.921873 3.951677 5.432975 4.598340 5.912951 5.557200 4.753550 4.606806 5.483255 5.223754 5.996536 5.885416 2.418978 3.841647 1.771972 1.770420 0.000000 5.379522 4.866673 4.589476 5.033346 6.360950 7.485009 2.187608 2.821265 2.718012 3.495478 1.091275 2.819324 4.123622 4.020685 5.968742 6.367837 6.717827 5.632377 7.745092 6.515185 8.397228 7.867338 5.390958 5.146477 5.176802 4.633924 4.654214 4.360652 3.863061 2.421082 3.773937 3.798678 4.343116 0.000000 5.261705 5.290492 5.470461 5.324315 6.149004 8.623015 2.154164 3.088111 3.471856 2.813073 1.094405 3.338490 4.721995 4.285610 6.713578 6.835348 7.718137 5.925374 8.122360 6.545352 8.573147 7.879075 5.216819 4.558930 5.414875 4.036892 4.967575 4.265679 3.846051 3.685167 3.163723 2.613473 3.811027 1.767460 0.000000 6.366850 6.428734 4.458955 4.909410 4.784161 7.361638 2.151875 3.507366 3.074540 2.756920 1.092821 4.113795 4.099493 5.330389 5.624094 5.591890 6.511546 4.566149 6.893246 5.170838 7.295530 6.554333 3.736629 3.383981 3.713340 2.937828 3.297140 2.883958 4.330916 3.089079 2.550969 3.093930 3.763916 1.765232 1.768585 0.000000 3.690155 2.782417 4.915628 4.916891 8.022567 7.736202 2.927783 2.202798 2.821065 4.364574 2.905479 1.083688 4.191727 2.055332 6.312123 7.132522 7.007426 6.784705 8.473565 7.891993 9.373825 9.126093 7.281135 7.128852 7.128711 6.800544 6.787087 6.618169 3.118456 2.602499 5.069369 4.646959 4.814607 2.278220 3.251405 3.878081 0.000000 7.196017 8.527262 2.070528 2.336439 5.634155 3.138868 5.047010 5.010785 3.941903 5.085329 6.232603 6.163403 2.503361 7.039098 1.094548 2.150127 2.092534 3.268273 2.758577 4.442909 4.084655 4.777888 6.068007 6.919436 6.141130 7.737127 7.043446 7.793808 4.846296 4.331634 5.088233 6.126542 4.499929 6.498311 7.136311 6.259419 6.541209 0.000000 7.572315 8.426887 2.394757 3.378149 2.699320 4.677639 3.501546 4.521592 3.253669 3.350110 4.051052 5.747660 2.782362 6.974171 2.738221 2.151287 3.718376 1.079808 3.399819 2.150615 3.866331 3.399776 2.630299 3.523511 2.714705 4.282307 3.639415 4.332629 4.856199 3.513911 2.678150 4.344023 3.506656 4.568462 4.939857 3.531389 5.832384 3.543813 0.000000 9.657088 11.091355 4.114474 4.568838 5.242648 3.607953 6.986215 7.329037 6.171172 6.641277 8.016038 8.601570 4.795153 9.554461 2.715787 2.155722 2.994713 3.402330 1.084195 3.868754 2.153535 3.401085 6.134504 7.241811 6.290202 8.324445 7.509546 8.445463 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9.220320 8.950253 6.962866 2.495410 4.959585 0.000000 9.967076 9.687393 5.677843 7.210902 4.569139 7.022395 5.631327 6.879938 5.788312 5.998645 4.845139 7.472853 6.240451 8.782212 6.359703 5.958763 6.600339 4.889197 6.991258 5.067347 7.104585 6.242094 3.385128 3.871850 2.143611 3.395432 1.083997 2.153882 7.698394 5.346761 5.238486 6.557358 6.776198 4.903081 5.517905 3.857545 6.963463 7.381053 4.214705 7.879673 8.062246 6.652360 4.954550 2.480811 4.294696 0.000000 9.474650 9.122063 6.832575 7.773818 5.246702 8.954584 5.348065 6.707131 6.103295 5.595490 4.161742 7.143871 6.916105 8.320591 7.744839 7.333939 8.330639 6.076477 8.444438 6.132349 8.471014 7.417172 3.865903 3.400359 3.402243 2.153813 2.153987 1.083584 7.535959 5.851362 4.949233 5.739582 6.596448 4.391210 4.343896 3.209873 6.662354 8.615885 5.250657 9.414010 9.459979 7.702261 4.308688 4.302601 2.484188 2.483198 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:-5.4342,-.8152,-1.5535;-6.5055,.275,.9457;.458,-1.8187,.9886;-.4981,-2.0732,-1.05;3.8166,1.3376,-1.0439;2.3037,-3.9458,2.7876;-1.4464,.8733,-.3254;-2.6057,-.1007,-.2953;-1.3372,-.4239,.4882;-.6871,1.0159,-1.6313;-1.5022,2.1578,.4809;-3.855,.1707,.4359;-.4673,-1.5219,.0209;-5.0852,-.0906,-.0052;1.4965,-2.7348,.6087;2.6598,-2.0315,-.0899;1.9335,-3.4019,1.842;2.6827,-.6436,-.1897;3.6887,-2.7989,-.6349;3.7484,-.0227,-.8413;4.7471,-2.1643,-1.2809;4.785,-.7775,-1.3866;3.1224,2.2223,-.2379;2.4325,3.2483,-.8785;3.172,2.1543,1.1545;1.7817,4.2163,-.1164;2.5069,3.1207,1.9055;1.8113,4.1537,1.2761;-2.7117,-.6897,-1.1986;-1.3573,-.2996,1.5638;.336,1.3532,-1.4425;-1.1773,1.7703,-2.2538;-.6459,.0827,-2.192;-1.9951,2.033,1.4465;-2.0439,2.928,-.0769;-.4903,2.5263,.6666;-3.7857,.6248,1.4174;1.079,-3.4887,-.0661;1.8848,-.0506,.2318;3.6687,-3.8797,-.5515;5.5502,-2.7545,-1.7061;5.5972,-.2677,-1.8892;2.4221,3.2759,-1.9611;3.7229,1.3564,1.6366;1.2457,5.0163,-.6142;2.5425,3.0697,2.9877;1.3003,4.9046,1.8669; 0.2098769 0.0877540 0.0716132 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= 1.01D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 8.87D-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= 1401 1393 1393 1394 1401 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94947302190 -2051.03439178228 -0.084918760380 -2051.03395123484 0.000440547436 -2051.03496946922 -0.001018234382 -2051.03500976191 -0.000040292688 -2051.03501782831 -0.000008066399 -2051.03502022198 -0.000002393671 -2051.03502043448 -0.000000212497 -2051.03502045729 -0.000000022814 -2051.03502045899 -0.000000001699 -2051.03502045898 0.000000000011 -2051.03502045886 0.000000000126 -2051.03502045869 0.000000000169 -2051.03502046 13 2.043643605247e+03 -1.041908581213e+04 3.524021111531e+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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3.39715 3.40083 3.40961 3.41653 3.41947 3.42628 3.43093 3.43861 3.44238 3.45237 3.46764 3.47108 3.48644 3.49052 3.49518 3.49997 3.50588 3.51216 3.52204 3.52830 3.53688 3.53807 3.54309 3.55067 3.55980 3.56532 3.57705 3.57917 3.58945 3.59245 3.60013 3.60308 3.61454 3.62824 3.62926 3.64266 3.65907 3.66310 3.66691 3.67115 3.67491 3.68163 3.68839 3.69660 3.69892 3.70293 3.71208 3.71771 3.72448 3.72611 3.73564 3.74606 3.75341 3.75712 3.77456 3.77716 3.78615 3.78902 3.79760 3.80550 3.80721 3.81545 3.81638 3.82654 3.84276 3.86223 3.86899 3.87635 3.88153 3.90340 3.90698 3.92361 3.92763 3.95615 3.96515 3.97913 3.98200 4.00056 4.01152 4.02482 4.04253 4.04737 4.06277 4.07959 4.10086 4.11775 4.13804 4.14068 4.15857 4.16700 4.17446 4.18229 4.18681 4.19414 4.20238 4.20621 4.21962 4.23109 4.23911 4.24733 4.26843 4.27931 4.28210 4.29290 4.29660 4.30883 4.31360 4.32249 4.32619 4.33507 4.33997 4.34423 4.34776 4.35141 4.35592 4.36145 4.36398 4.37355 4.38057 4.38683 4.39353 4.39423 4.40590 4.41409 4.42504 4.42779 4.42957 4.43508 4.44171 4.45175 4.45961 4.46224 4.47565 4.48650 4.48892 4.49681 4.50488 4.52239 4.52304 4.52886 4.53933 4.54209 4.54951 4.55620 4.55930 4.57162 4.57435 4.57694 4.58756 4.59157 4.61314 4.61571 4.62755 4.63304 4.64680 4.66189 4.67677 4.69310 4.71247 4.72694 4.73606 4.73766 4.75068 4.76704 4.78452 4.79197 4.79438 4.79698 4.81156 4.83950 4.84587 4.86167 4.86889 4.89539 4.91847 4.96105 4.97939 4.99941 5.00451 5.00957 5.07098 5.10114 5.11219 5.14778 5.16101 5.17028 5.17285 5.17313 5.20499 5.21432 5.22670 5.23701 5.24670 5.25797 5.26568 5.29149 5.29355 5.32193 5.33569 5.34484 5.36735 5.37421 5.39320 5.44707 5.45345 5.48139 5.49760 5.51701 5.52934 5.54226 5.55544 5.56764 5.61906 5.62154 5.63063 5.64166 5.68377 5.69000 5.71068 5.73717 5.74561 5.77307 5.78117 5.80038 5.80547 5.82496 5.83992 5.84409 5.85100 5.86560 5.88969 5.91598 5.91996 5.92926 5.93828 5.94719 5.97266 5.97476 5.99713 6.00206 6.00453 6.01100 6.10047 6.13851 6.18859 6.20737 6.27766 6.37159 6.46949 6.51043 6.61349 6.64708 6.67508 6.76649 6.89049 6.92560 7.01473 7.04120 7.07784 7.08241 7.08923 7.09812 7.10097 7.13793 7.13893 7.15971 7.16665 7.17420 7.17940 7.20398 7.21381 7.21898 7.22427 7.23115 7.25243 7.27326 7.27785 7.28665 7.29694 7.30092 7.30910 7.31418 7.31750 7.33066 7.33396 7.34429 7.35888 7.36476 7.38854 7.40674 7.41821 7.43147 7.44406 7.44885 7.45140 7.45670 7.46508 7.47748 7.48676 7.49521 7.50953 7.52599 7.55975 7.56048 7.57273 7.58703 7.60339 7.62111 7.62635 7.63930 7.65400 7.66352 7.67337 7.68940 7.69161 7.71198 7.74438 7.75908 7.80180 7.81632 7.84697 7.86316 7.89527 7.90287 7.91402 7.93560 7.94663 7.95413 7.95552 7.96177 7.96542 7.96754 7.99824 8.00951 8.01665 8.04103 8.05417 8.08762 8.10253 8.11971 8.12904 8.15720 8.18743 8.21328 8.25307 8.26076 8.26797 8.28300 8.29115 8.30906 8.33943 8.35338 8.40062 8.44649 8.44904 8.48043 8.51885 8.57736 8.58562 8.63444 8.69623 8.71564 8.73807 8.87427 9.02480 9.36811 9.38840 10.00018 10.04230 10.20408 10.20973 10.89399 10.90477 11.17904 14.42406 14.42934 14.46220 14.46557 14.48303 14.49267 14.57854 14.61252 14.69460 14.81626 14.95103 15.08183 15.10029 15.10890 15.22942 23.96973 24.05675 24.08127 24.32864 24.45042 24.56433 24.60111 24.65286 24.73663 24.95126 24.95917 24.96996 24.98447 25.16006 25.24745 25.36734 25.38131 25.39343 25.40737 25.68820 25.79054 25.80008 25.86736 26.03654 26.56576 26.61098 27.67051 28.24930 37.01770 50.24795 50.28992 50.51459 216.01542 216.05664 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 -0.309686 -0.283705 -0.517160 -0.710014 -0.835366 -1.115388 0.574576 0.180194 -0.186420 -0.710689 -0.753060 0.416626 0.450024 -0.357058 1.019939 0.373116 0.755864 -0.601182 -0.350072 0.201316 -0.149391 -0.219895 1.098057 -0.535512 -0.508318 0.171131 0.070724 -0.528625 0.174689 0.132590 0.319251 0.143398 0.182272 0.146575 0.153244 0.338219 0.162759 0.194555 0.285496 0.143167 0.136664 0.142053 0.156315 0.150211 0.128127 0.136498 0.133895 -0.00000 1.0461 4.0358 -1.2424 4.3504 -189.0348 -179.9324 -185.0128 -2.2125 -11.0887 13.3239 -4.3748 4.7276 -0.3528 -2.2125 -11.0887 13.3239 62.4339 50.3817 -33.3844 -37.1855 -21.5073 -31.8694 -39.6287 62.9770 -57.5872 43.6235 -13189.7694 -5161.1839 -1712.1205 -161.2385 -248.7026 33.5444 252.0937 -57.8829 178.1682 -3109.4253 -2402.0341 -1291.1766 174.2329 -174.7939 146.1844 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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-HAMILTON20 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cypermethrin CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0350205 RMSD=2.187e-09 Dipole=-0.9287413,1.1954082,-0.798697 Quadrupole=5.6959705,-2.5325799,-3.1633906,-4.6078046,-11.5693378,-0.8876705 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.4985587561 -4.9386852744 -1.1341107594 0 -4.3176354681 -4.7648052809 1.1556199651 0 1.5680285093 -0.4970967387 1.2995253691 0 1.4376781913 -1.7084699536 -0.6110537707 0 1.4065383095 3.7291154588 -1.4366971407 0 4.133681707 -0.0326571932 3.3898259522 0 -1.5356768664 -0.5998939112 -0.4200081425 0 -1.4862317864 -2.0904090309 -0.1560601755 0 -0.5565747584 -1.1625404447 0.6199239027 0 -1.0200306748 -0.1100072866 -1.7602888352 0 -2.6747149688 0.2392709827 0.1291287744 0 -2.5530470803 -2.8076049183 0.5626834396 0 0.891701207 -1.1967833638 0.3333277255 0 -3.045268724 -4.0012275611 0.2319674533 0 2.9661665145 -0.2769319663 1.0568275531 0 3.2143683327 0.9561262584 0.188524958 0 3.6004874729 -0.1434646349 2.3747212098 0 2.1558498238 1.7835743988 -0.1741788262 0 4.5110564324 1.2322723102 -0.2439341711 0 2.4029533509 2.8974979157 -0.9765543906 0 4.7422354124 2.3494280575 -1.0431806497 0 3.6944725095 3.1872289694 -1.4120373161 0 0.1900959332 3.8261544444 -0.7848015912 0 -0.9533673638 3.7944548475 -1.5787072329 0 0.0995526298 4.0328758017 0.5917486024 0 -2.2030082295 3.9686731269 -0.9875150431 0 -1.1561782361 4.1932142562 1.1730320944 0 -2.3099499379 4.1628896167 0.3889459367 0 -0.977680595 -2.6589815471 -0.9255708169 0 -0.8004785927 -0.9439758633 1.6521770181 0 -0.6822218847 0.927294452 -1.6826610142 0 -1.8314940707 -0.1424369226 -2.4933916653 0 -0.1952303447 -0.71540947 -2.1346004478 0 -2.9989916634 -0.0803119143 1.1208915619 0 -3.5380324008 0.185142917 -0.5413005427 0 -2.3677851951 1.285824966 0.1982360377 0 -2.9883957696 -2.3365854346 1.4361776517 0 3.3848027774 -1.1555077974 0.5559454039 0 1.15211202 1.5679684476 0.160500236 0 5.3333268995 0.5869691605 0.0440468891 0 5.7475107995 2.5702446711 -1.3822156962 0 3.8549950971 4.0570696807 -2.0364958191 0 -0.8459932057 3.6409463496 -2.6454132035 0 0.9996515473 4.0665279323 1.1928660576 0 -3.0935993005 3.9458030549 -1.6050274251 0 -1.2297813102 4.3527052296 2.2427026394 0 -3.2830689885 4.293160104 0.847447379