Gaussian 16 GINC-DEPAZ14 APULGAR Optimization Cyfluthrin_beta CONF61 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3458,4.2165,1.1015;-5.1695,3.9,1.6173;4.6592,-3.5542,-.415;.8772,1.2575,.7371;.2659,1.9151,-1.3194;2.436,-2.8994,-1.7973;3.3038,2.8319,2.3702;-2.2442,.1728,-.5433;-2.5749,1.6271,-.5548;-1.3823,1.1583,.2382;-1.7316,-.4689,-1.8089;-3.0731,-.7601,.3053;-3.7654,2.1634,.141;-.0297,1.5067,-.2296;-3.7602,3.2783,.8593;2.2506,1.4467,.4225;2.9327,.1086,.2284;2.8314,2.2202,1.5207;2.3825,-.7786,-.69;4.0837,-.251,.9143;2.955,-2.0199,-.9016;4.6798,-1.4828,.687;4.1091,-2.3619,-.2084;1.1603,-3.3501,-1.6026;.4472,-3.7157,-2.7361;.5924,-3.4782,-.3411;-.8358,-4.2216,-2.6029;-.695,-3.9825,-.2252;-1.4161,-4.3544,-1.3495;-2.3168,2.1508,-1.4724;-1.4906,1.1082,1.3154;-2.5721,-.8569,-2.3867;-1.1882,.2238,-2.4474;-1.0805,-1.3155,-1.583;-3.4065,-.2983,1.235;-3.9592,-1.0905,-.2405;-2.4954,-1.6491,.5612;-4.7089,1.642,.0306;2.3459,2.0427,-.4914;1.5043,-.5184,-1.2677;4.5317,.4204,1.6343;5.5771,-1.7691,1.2185;.9039,-3.6083,-3.711;1.1436,-3.1995,.5476;-1.3867,-4.5088,-3.4888;-1.1307,-4.0918,.7595;-2.4179,-4.7491,-1.2496; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499480/Gau-1183996.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499480/" 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 Cyfluthrin_beta CONF61 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7144 1.7167 1.3293 1.3487 1.4217 1.2007 1.3584 1.3669 1.1485 1.4915 1.5248 1.5087 1.5091 1.5069 1.4796 1.0875 1.473 1.0838 1.0913 1.0876 1.0916 1.0903 1.0919 1.0907 1.3263 1.0837 1.5145 1.4635 1.0952 1.3904 1.3874 1.3832 1.0829 1.3872 1.0817 1.3891 1.3785 1.0815 1.3882 1.3893 1.3856 1.0819 1.3875 1.0822 1.3876 1.0819 1.3865 1.0823 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 117.797 118.4337 118.9198 119.0328 120.8527 114.9499 113.2888 121.8838 115.0522 120.1335 113.9527 114.4062 120.6024 115.0276 119.0759 117.2845 114.7324 109.4942 113.0363 111.0346 107.4798 107.0504 108.5111 112.6865 110.5964 110.1746 107.8307 107.8817 107.4837 123.7962 118.5712 117.5878 123.2203 110.2458 126.4957 114.6268 122.6668 122.7062 110.2351 106.7174 109.9478 112.6092 109.5549 107.7004 118.0491 122.6378 119.3076 120.6562 121.3269 118.0132 120.3741 120.7865 118.8394 121.5862 119.1534 119.2375 119.6585 120.733 119.5982 119.1476 120.1112 120.7409 116.7353 122.7668 120.4784 119.5593 119.5273 120.9119 119.2459 120.9092 119.8422 120.5965 119.3192 120.0835 120.8201 119.0878 120.0899 119.2974 120.387 120.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 1 1 -1 -2 180.66 estimate D2E/DX2|estimate D2E/DX2 179.1487 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -2.2908 175.5928 -104.8625 132.5541 16.0203 -61.1369 120.621 151.6256 -29.9771 139.6742 -6.2111 -5.7391 -151.6244 0.1346 -144.2162 141.9351 -2.4157 -90.7234 29.0635 151.2822 -161.0511 -41.2641 80.9546 56.5692 176.3561 -61.4252 -34.9372 85.8361 -155.478 33.1191 153.8925 -87.4216 177.8104 -61.4163 57.2696 -137.6448 7.9885 3.6758 149.3092 137.5684 -44.9304 64.8117 -117.6872 -76.3455 101.1557 -124.027 53.7707 166.8935 -15.3088 20.4218 -161.7805 -1.6764 178.1458 -179.2003 0.6218 54.261 -126.5972 173.3132 -7.545 -66.8566 112.2852 -179.4526 1.26 1.3761 -177.9112 -179.1446 0.8954 -0.0131 -179.9732 -179.7725 -1.5318 -0.462 177.7787 -1.1715 -179.9986 178.7894 -0.0377 -1.5909 178.6114 -179.8749 0.3275 -178.7801 1.0156 0.0604 179.8561 177.9147 -1.6424 -0.5215 179.9214 -178.0237 1.3861 0.3154 179.7252 0.5613 -179.7713 -179.888 -0.2205 -0.1468 179.3118 -179.563 -0.1044 -0.3936 179.9665 179.9415 0.3016 0.1852 179.8253 -179.268 0.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 791 A 762 A 1222 791 3021.8249099152 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.19D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 7.91D-07 NBFU= 759 Berny optimization. local minimum Step number 33 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00104 0.00299 0.00339 0.00648 0.01171 0.01632 0.01828 0.01920 0.01952 0.02069 0.02199 0.02218 0.02246 0.02249 0.02256 0.02256 0.02260 0.02261 0.02264 0.02266 0.02270 0.02279 0.02298 0.02300 0.02310 0.02325 0.02341 0.02457 0.02668 0.03060 0.04235 0.04429 0.04775 0.04904 0.05567 0.05576 0.05863 0.05885 0.06505 0.07048 0.07308 0.07871 0.08648 0.09668 0.09848 0.09984 0.12590 0.12978 0.13356 0.15523 0.15977 0.15986 0.15992 0.15999 0.16000 0.16001 0.16008 0.16013 0.16023 0.16026 0.16054 0.16103 0.16186 0.16204 0.16992 0.18617 0.20054 0.20793 0.21986 0.22065 0.22414 0.22980 0.23422 0.23882 0.24198 0.24344 0.24442 0.24823 0.24953 0.25013 0.25180 0.25504 0.25911 0.29426 0.30218 0.31039 0.31438 0.31747 0.31800 0.32979 0.33495 0.34373 0.34608 0.34649 0.34677 0.34796 0.34868 0.35028 0.35111 0.35511 0.35525 0.35593 0.35664 0.35723 0.35766 0.35768 0.35779 0.35819 0.35822 0.35841 0.36442 0.36899 0.37780 0.41866 0.42923 0.43362 0.43545 0.43837 0.47174 0.47622 0.47731 0.47924 0.48096 0.48185 0.48756 0.50872 0.52065 0.53127 0.56420 0.59055 0.65834 1.02466 1.35848 1.58631 -5.08956576e-10 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 3.29192 3.29670 2.54262 2.58700 2.74034 2.28443 2.59633 2.61842 2.17638 2.83239 2.91349 2.86771 2.86822 2.89319 2.80250 2.05355 2.78271 2.04497 2.06747 2.05802 2.06498 2.06388 2.06901 2.06459 2.51668 2.04861 2.87334 2.76783 2.06799 2.63858 2.63539 2.62352 2.04592 2.63468 2.04650 2.63669 2.61650 2.04594 2.63260 2.63535 2.63054 2.04640 2.63465 2.04573 2.63671 2.04836 2.63317 2.04881 2.04733 2.03417 2.06422 2.06983 2.08362 2.09844 2.00565 1.98030 2.14799 2.00826 2.09074 1.95385 2.00452 2.10723 2.02060 2.06610 2.05252 2.00089 1.90660 1.95851 1.93248 1.88936 1.87634 1.89826 1.96613 1.92299 1.91706 1.88781 1.88736 1.88007 2.15459 2.08160 2.04677 2.14765 1.92329 2.21168 2.00183 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0.00019 0.00014 0.00019 0.00005 0.00005 0.00001 0.00000 -0.00005 -0.00005 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 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0.00001 0.00002 0.00015 0.00020 0.00015 0.00019 0.00015 0.00019 0.00005 0.00005 0.00001 0.00000 -0.00005 -0.00005 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3.29194 3.29671 2.54262 2.58697 2.74033 2.28444 2.59634 2.61842 2.17638 2.83241 2.91349 2.86771 2.86823 2.89319 2.80249 2.05355 2.78271 2.04497 2.06746 2.05802 2.06498 2.06388 2.06901 2.06459 2.51668 2.04861 2.87334 2.76784 2.06799 2.63859 2.63538 2.62351 2.04592 2.63469 2.04650 2.63669 2.61649 2.04594 2.63259 2.63536 2.63054 2.04640 2.63464 2.04573 2.63671 2.04836 2.63318 2.04881 2.04733 2.03417 2.06420 2.06983 2.08364 2.09844 2.00564 1.98030 2.14799 2.00822 2.09077 1.95386 2.00452 2.10724 2.02059 2.06610 2.05250 2.00088 1.90660 1.95851 1.93248 1.88937 1.87634 1.89826 1.96614 1.92299 1.91706 1.88781 1.88736 1.88007 2.15467 2.08156 2.04674 2.14765 1.92330 2.21167 2.00180 2.13948 2.14189 1.91401 1.86975 1.88408 1.98637 1.91714 1.88935 2.04700 2.14808 2.08803 2.10438 2.11481 2.06393 2.09632 2.10236 2.08451 2.11799 2.08695 2.07750 2.08587 2.12006 2.07707 2.08017 2.08931 2.11365 2.03165 2.14116 2.10967 2.08334 2.07598 2.12386 2.07840 2.09929 2.10549 2.10341 2.08348 2.09628 2.10677 2.07982 2.09657 2.08478 2.09943 2.09897 3.16066 3.12728 -0.05708 3.05043 -1.77024 2.34927 0.31804 -1.11454 2.06883 2.68906 -0.49268 2.45990 -0.14252 -0.08520 -2.68763 0.02404 -2.51827 2.48759 -0.05473 -1.55120 0.54421 2.66885 -2.78301 -0.68760 1.43704 1.02755 3.12296 -1.03559 -0.62826 1.48149 -2.73328 0.57150 2.68126 -1.53351 3.08103 -1.09240 0.97601 -2.37012 0.15717 0.05300 2.58029 2.74625 -0.41841 1.47008 -1.69458 -0.93349 2.18504 -2.27886 0.82709 2.81457 -0.36267 0.26975 -2.90749 -0.03337 3.11188 3.13086 -0.00708 1.00890 -2.12025 3.10278 -0.02637 -1.05902 2.09502 -3.09977 0.02897 0.02983 -3.12461 3.12725 -0.01132 -0.00163 -3.14019 -3.13507 -0.03504 0.01900 3.11903 -0.02067 -3.14154 3.11792 -0.00295 -0.04001 3.11319 -3.14080 0.01240 -3.11459 0.01533 0.00680 3.13672 3.10120 -0.03984 -0.00102 3.14112 -3.09813 0.03834 0.00157 3.13803 0.00126 3.13858 -3.14090 -0.00357 -0.00237 3.13142 -3.13882 -0.00503 -0.00205 3.13957 -3.13934 0.00228 0.00262 -3.13900 -3.13110 0.01047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000972 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.049338e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.742 1.7445 1.3455 1.369 1.4501 1.2089 1.3739 1.3856 1.1517 1.4988 1.5418 1.5175 1.5178 1.531 1.483 1.0867 1.4725 1.0822 1.0941 1.0891 1.0927 1.0922 1.0949 1.0925 1.3318 1.0841 1.5205 1.4647 1.0943 1.3963 1.3946 1.3883 1.0827 1.3942 1.083 1.3953 1.3846 1.0827 1.3931 1.3946 1.392 1.0829 1.3942 1.0826 1.3953 1.0839 1.3934 1.0842 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.5492 118.2712 118.5927 119.3824 120.2316 114.9151 113.463 123.0706 115.0647 119.7906 111.9474 114.8506 120.7351 115.7721 118.3785 117.6005 114.6423 109.2404 112.2142 110.7232 108.2524 107.5063 108.7623 112.6512 110.179 109.8396 108.1633 108.1379 107.7202 123.4492 119.2668 117.2715 123.051 110.1962 126.7201 114.6964 122.5806 122.7227 109.6649 107.129 107.9494 113.8108 109.8438 108.2517 117.285 123.0757 119.6355 120.5723 121.1699 118.2538 120.1101 120.4562 119.4335 121.3524 119.5734 119.0317 119.5116 121.4706 119.0074 119.1849 119.7082 121.1036 116.4045 122.6796 120.8753 119.3664 118.9449 121.6888 119.0831 120.281 120.6352 120.5167 119.3749 120.108 120.709 119.1645 120.125 119.4493 120.2883 120.2623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 1 -1 181.0923 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 -3.268 174.7791 -101.431 134.599 18.2183 -63.8508 118.5435 154.0704 -28.23 140.9439 -8.1676 -4.8786 -153.9901 1.3784 -144.2856 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0585319941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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0.2090977 0.0859122 0.0651988 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= 765 765 765 765 765 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.25D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.52D-07 NBFU= 759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 761 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 -2.13389487e-01 -1.86328980e+00 -1.51467891e-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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012256543 0.008780451 0.002263084 -0.012493980 0.004793219 0.006547431 0.005586335 -0.011929916 -0.001598718 -0.003545423 -0.004280799 0.011490313 0.003071455 0.004007039 -0.013279147 0.006877695 -0.003117973 -0.009326077 0.003086026 0.003864678 0.005620986 -0.002189391 -0.005774992 -0.002845125 -0.005598589 0.004200093 -0.004761275 0.005979955 0.001766671 0.006962706 0.002355387 -0.002104807 -0.003730029 -0.001881653 -0.003018359 0.003196710 -0.002153338 -0.003464923 -0.002956390 -0.010591577 -0.001515450 0.000925981 -0.000257965 -0.005637834 -0.003474285 0.011882073 0.003359245 0.000102420 -0.000392941 0.000206733 -0.001464929 -0.001334046 -0.000105791 -0.003640531 -0.003866293 0.003262347 -0.003562439 0.003287118 0.002849637 0.004084022 0.001462814 0.003320768 0.004148961 0.004657631 -0.000782628 0.003268722 -0.001534913 0.006699417 0.001121298 -0.007400835 -0.001378098 -0.000379909 0.001473053 -0.000783789 -0.005132211 0.001967344 0.000633125 0.005454820 -0.002597323 -0.001126658 -0.004349538 -0.002242203 -0.000293408 0.004696334 -0.004662162 -0.002090063 0.000753273 0.001665027 0.000154127 0.000279344 0.001268765 0.000537431 -0.000800616 -0.001796485 -0.000700506 -0.000654420 0.001434170 0.002013109 0.000389334 0.000745771 -0.001204626 0.000605093 -0.000484295 0.001097655 0.000918218 -0.001548975 -0.000443677 -0.001381636 0.001145669 -0.001456983 0.000046729 -0.000605226 -0.000448846 0.000234332 -0.002625409 -0.000205331 -0.000389108 -0.000808407 0.000043992 0.000785679 -0.000205812 0.000944933 0.000515682 0.000775277 -0.001323676 -0.000093579 0.001455363 0.000685117 -0.000125931 0.001237344 0.000699840 -0.000550233 -0.000791564 -0.000311110 -0.001311978 -0.000612729 -0.000033710 0.001285191 -0.001449287 -0.000385680 0.000111438 0.013279147 0.003986605 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.20728871346 -2150.20731656687 -0.000027853413 -2150.20731629902 0.000000267855 -2150.20731694994 -0.000000650924 -2150.20731696654 -0.000000016601 -2150.20731697724 -0.000000010696 -2150.20731697804 -0.000000000803 -2150.20731697815 -0.000000000113 -2150.20731697801 0.000000000138 -2150.20731697810 -0.000000000087 -2150.20731698 10 2.143086754601e+03 -1.105142625808e+04 3.759975807115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT463348.200S Tue Oct 8 17:21:12 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.444475 0.490712 -0.156822 0.299697 -0.168183 0.019744 -0.228900 0.345093 0.068334 0.533072 -0.658974 -0.641488 -0.659833 -1.110689 -0.548564 0.370624 0.699894 -0.462105 0.618750 -0.345875 -0.413982 -0.195944 -0.315063 -0.733466 -0.008988 0.289854 -0.126745 -0.150577 -0.108126 0.191368 0.180462 0.146716 0.158120 0.175949 0.150999 0.153155 0.162716 0.166395 0.249585 0.155857 0.154816 0.145187 0.130174 0.149752 0.128897 0.130078 0.123847 -0.00000 -101.57930 -101.57878 -24.71097 -19.19966 -19.18734 -19.13909 -14.33715 -10.33094 -10.30196 -10.30088 -10.28645 -10.26820 -10.26001 -10.23142 -10.22558 -10.22463 -10.21589 -10.21500 -10.21255 -10.21057 -10.21051 -10.20973 -10.19882 -10.19743 -10.19641 -10.19344 -10.19114 -10.18637 -10.17409 -9.49373 -9.49308 -7.25859 -7.25806 -7.24850 -7.24797 -7.24769 -7.24743 -1.25181 -1.13845 -1.10853 -1.05449 -0.93605 -0.93471 -0.90970 -0.90241 -0.87882 -0.85130 -0.83127 -0.79645 -0.78552 -0.77334 -0.77261 -0.75755 -0.74639 -0.71363 -0.68687 -0.67256 -0.64928 -0.63584 -0.62426 -0.61501 -0.58726 -0.58136 -0.57065 -0.56818 -0.55379 -0.54092 -0.53068 -0.51997 -0.51196 -0.50569 -0.50357 -0.49934 -0.48877 -0.48763 -0.48164 -0.46832 -0.46551 -0.45820 -0.45339 -0.44876 -0.44598 -0.43209 -0.42937 -0.42663 -0.41999 -0.41839 -0.41312 -0.40844 -0.40303 -0.39713 -0.39255 -0.38985 -0.38492 -0.38455 -0.37210 -0.36892 -0.36638 -0.36116 -0.35512 -0.35217 -0.34353 -0.33844 -0.33321 -0.32642 -0.31427 -0.30698 -0.28941 -0.27877 -0.27518 -0.26431 -0.25201 -0.05648 -0.04870 -0.04312 -0.03489 -0.02513 -0.02269 -0.01848 -0.01324 -0.00424 0.00057 0.00213 0.00655 0.00827 0.01455 0.01608 0.01716 0.01999 0.02361 0.02561 0.02952 0.03604 0.04292 0.04549 0.04757 0.04975 0.05427 0.05446 0.05877 0.06483 0.06943 0.07598 0.07676 0.07917 0.08123 0.08456 0.08665 0.09026 0.09283 0.09406 0.09674 0.09780 0.10323 0.10426 0.10704 0.10798 0.10866 0.11354 0.11494 0.11654 0.11949 0.12369 0.12495 0.12725 0.12887 0.13209 0.13436 0.13575 0.13839 0.14073 0.14484 0.14676 0.14680 0.14811 0.15027 0.15272 0.15673 0.15895 0.16162 0.16396 0.16683 0.17164 0.17242 0.17645 0.17848 0.17947 0.18227 0.18347 0.18697 0.19001 0.19027 0.19371 0.19552 0.19717 0.20024 0.20212 0.20377 0.20663 0.21045 0.21130 0.21358 0.21467 0.21678 0.21985 0.22200 0.22456 0.22605 0.22845 0.23118 0.23413 0.23621 0.23783 0.24135 0.24320 0.24597 0.24706 0.24867 0.25089 0.25326 0.25465 0.25593 0.25930 0.26253 0.26339 0.26703 0.26836 0.27181 0.27444 0.27644 0.27762 0.27941 0.28205 0.28768 0.29044 0.29149 0.29622 0.29785 0.30184 0.30405 0.30678 0.30949 0.31038 0.31615 0.31875 0.32069 0.32690 0.32751 0.32883 0.33131 0.33472 0.33824 0.34594 0.34882 0.35031 0.35427 0.35875 0.36339 0.36666 0.36797 0.37649 0.37661 0.38306 0.38737 0.39449 0.39746 0.40085 0.40252 0.40886 0.41612 0.42444 0.42600 0.43410 0.44157 0.44448 0.44669 0.44924 0.45488 0.46101 0.47063 0.47706 0.47980 0.48537 0.49046 0.49415 0.49900 0.50175 0.50564 0.51342 0.51800 0.52541 0.52895 0.53523 0.53934 0.54302 0.54849 0.55397 0.55498 0.56090 0.56151 0.56999 0.57148 0.57859 0.58353 0.58581 0.59135 0.59877 0.60151 0.60319 0.60737 0.61399 0.61531 0.62275 0.62945 0.63238 0.63329 0.63848 0.64360 0.65151 0.65685 0.65746 0.66477 0.66790 0.66817 0.67368 0.67726 0.67943 0.68377 0.68739 0.68944 0.69247 0.69694 0.69792 0.70290 0.70870 0.71241 0.71660 0.71893 0.72490 0.72624 0.73257 0.73389 0.74020 0.74143 0.74731 0.75243 0.75872 0.76480 0.76526 0.76963 0.77703 0.78358 0.78456 0.79191 0.79827 0.80465 0.81191 0.81423 0.82035 0.82798 0.83124 0.83776 0.84116 0.84352 0.85166 0.85267 0.85741 0.86694 0.87420 0.87738 0.88359 0.88843 0.89098 0.89745 0.90118 0.90552 0.90823 0.91556 0.92258 0.92473 0.92952 0.93348 0.93524 0.93994 0.94506 0.94815 0.95360 0.96419 0.97013 0.97291 0.97701 0.99094 1.00062 1.00223 1.00720 1.01686 1.02509 1.02648 1.03407 1.03676 1.04580 1.04825 1.06152 1.06769 1.07678 1.08452 1.09070 1.09623 1.09867 1.10735 1.10993 1.11802 1.12369 1.13599 1.13615 1.15338 1.16227 1.17771 1.18714 1.19625 1.20351 1.20934 1.21524 1.22292 1.23211 1.24658 1.26102 1.28049 1.28419 1.29178 1.30608 1.30860 1.32154 1.32993 1.33297 1.35058 1.36796 1.37940 1.38092 1.39193 1.40482 1.41308 1.43293 1.43720 1.43982 1.45149 1.45305 1.46394 1.46674 1.47008 1.47892 1.48327 1.48923 1.50004 1.50361 1.50582 1.51376 1.52214 1.52807 1.53559 1.54435 1.55026 1.55555 1.55670 1.55962 1.56730 1.57627 1.58067 1.58771 1.58961 1.60385 1.61202 1.61884 1.62457 1.62866 1.63482 1.64605 1.65001 1.65350 1.66283 1.66849 1.67215 1.68122 1.69350 1.70375 1.70975 1.71127 1.72072 1.72448 1.72770 1.74500 1.75003 1.75318 1.76278 1.77245 1.77474 1.78252 1.78581 1.79978 1.81130 1.81493 1.82356 1.83038 1.83511 1.84497 1.85067 1.86438 1.86990 1.87171 1.88082 1.89633 1.89920 1.90256 1.91255 1.91535 1.92117 1.93130 1.94381 1.94890 1.95552 1.96192 1.96597 1.97407 1.97965 1.98475 1.99471 2.00010 2.00743 2.01944 2.02185 2.02673 2.04295 2.05351 2.05889 2.06907 2.07238 2.07943 2.09020 2.09309 2.09929 2.10672 2.12639 2.13429 2.14740 2.15001 2.16333 2.17292 2.18411 2.20118 2.21675 2.22061 2.23377 2.24207 2.24695 2.25797 2.26931 2.27772 2.29577 2.30575 2.31867 2.32785 2.33171 2.34057 2.36372 2.37327 2.38246 2.39740 2.40666 2.43347 2.44454 2.45341 2.46395 2.47038 2.47617 2.48880 2.49945 2.50706 2.51754 2.52587 2.53600 2.55000 2.56568 2.57260 2.58367 2.60141 2.60483 2.61989 2.62474 2.62800 2.63318 2.64285 2.65476 2.67506 2.68198 2.69360 2.70646 2.70799 2.71410 2.71821 2.72965 2.73571 2.73952 2.74639 2.74890 2.75580 2.76221 2.77120 2.77886 2.78593 2.79174 2.80023 2.81106 2.81453 2.81803 2.82380 2.82721 2.84234 2.85182 2.86212 2.87012 2.87905 2.89273 2.90364 2.90613 2.91892 2.93459 2.94204 2.94625 2.95305 2.95990 2.96746 2.98434 2.99306 2.99331 3.00963 3.03809 3.05047 3.05734 3.06497 3.08336 3.09087 3.09496 3.09899 3.11031 3.12845 3.13527 3.14447 3.15889 3.16170 3.17428 3.17895 3.18557 3.20530 3.22279 3.26180 3.27955 3.29264 3.30348 3.34020 3.36166 3.36420 3.36947 3.38284 3.42010 3.45004 3.46114 3.50460 3.53542 3.54455 3.55942 3.59847 3.62187 3.63627 3.64520 3.67284 3.67904 3.70875 3.76719 3.77819 3.78229 3.79335 3.80889 3.83309 3.85469 3.86497 3.89313 3.91745 3.97396 3.97734 3.99097 4.01743 4.02458 4.05356 4.06338 4.10668 4.11962 4.14005 4.14689 4.16513 4.17157 4.18927 4.24033 4.29241 4.30411 4.50936 4.55670 4.60157 4.82795 4.84276 4.87335 5.10464 5.15271 5.15981 5.28734 5.38211 5.44005 5.64061 5.87517 5.89441 6.34102 6.46164 6.75705 9.74933 9.79848 23.49232 23.53313 23.62108 23.75277 23.78603 23.85769 23.86294 23.89579 23.93299 23.93724 23.95700 23.96188 23.98397 23.99698 24.02694 24.05979 24.07179 24.08301 24.15742 24.17811 24.18049 24.35497 25.79844 25.88190 25.92218 26.07450 26.45982 26.51892 35.88041 49.91519 49.98220 50.02063 66.80631 215.73847 215.79387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.408371 0.522037 -0.161655 0.280639 -0.167076 0.010433 -0.224553 0.477590 0.110036 0.387774 -0.693711 -0.625687 -0.923178 -1.011469 -0.390173 0.232805 0.781765 -0.483081 0.651332 -0.384792 -0.290793 -0.237286 -0.290311 -0.721142 -0.011664 0.300048 -0.121475 -0.171954 -0.123305 0.197377 0.177697 0.147858 0.157964 0.173236 0.142696 0.158508 0.161281 0.167188 0.250930 0.158925 0.156988 0.148039 0.132365 0.151448 0.131077 0.131901 0.124998 -0.00000 -2.25167378e-01 -1.89757807e+00 -2.99545324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5723 -4.8232 -0.7614 4.9163 -202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213 -11.2021 2.7954 8.4066 -12.4859 -0.6758 3.3213 41.6448 -153.3821 -3.4186 -33.1422 25.4654 -9.2297 -6.2271 -11.4098 31.7320 26.0668 -14284.5671 -6494.3608 -925.9640 -252.1988 -35.4172 -109.0880 104.9107 -8.0108 2.2636 -3084.9858 -2342.8993 -1120.8773 -78.8047 6.1371 8.5338 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR Optimization Cyfluthrin_beta CONF61 gas EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF61 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.742 1.7445 1.3455 1.369 1.4501 1.2089 1.3739 1.3856 1.1517 1.4988 1.5418 1.5175 1.5178 1.531 1.483 1.0867 1.4725 1.0822 1.0941 1.0891 1.0927 1.0922 1.0949 1.0925 1.3318 1.0841 1.5205 1.4647 1.0943 1.3963 1.3946 1.3883 1.0827 1.3942 1.083 1.3953 1.3846 1.0827 1.3931 1.3946 1.392 1.0829 1.3942 1.0826 1.3953 1.0839 1.3934 1.0842 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.5492 118.2712 118.5927 119.3824 120.2316 114.9151 113.463 123.0706 115.0647 119.7906 111.9474 114.8506 120.7351 115.7721 118.3785 117.6005 114.6423 109.2404 112.2142 110.7232 108.2524 107.5063 108.7623 112.6512 110.179 109.8396 108.1633 108.1379 107.7202 123.4492 119.2668 117.2715 123.051 110.1962 126.7201 114.6964 122.5806 122.7227 109.6649 107.129 107.9494 113.8108 109.8438 108.2517 117.285 123.0757 119.6355 120.5723 121.1699 118.2538 120.1101 120.4562 119.4335 121.3524 119.5734 119.0317 119.5116 121.4706 119.0074 119.1849 119.7082 121.1036 116.4045 122.6796 120.8753 119.3664 118.9449 121.6888 119.0831 120.281 120.6352 120.5167 119.3749 120.108 120.709 119.1645 120.125 119.4493 120.2883 120.2623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -3.268 174.7791 -101.431 134.599 18.2183 -63.8508 118.5435 154.0704 -28.23 140.9439 -8.1676 -4.8786 -153.9901 1.3784 -144.2856 142.5302 -3.1338 -88.8734 31.184 152.9173 -159.4512 -39.3939 82.3395 58.8765 178.9338 -59.3328 -36.0024 84.8772 -156.6113 32.739 153.6186 -87.8699 176.5253 -62.5951 55.9164 -135.7987 9.0048 3.0325 147.836 157.3302 -23.992 84.2118 -97.1104 -53.4988 125.179 -130.5629 47.3949 161.2699 -20.7723 15.462 -166.5802 -1.9133 178.296 179.3844 -0.4064 57.797 -121.4928 177.7679 -1.5219 -60.6856 120.0247 -177.6067 1.6575 1.7086 -179.0272 179.1806 -0.6454 -0.0931 -179.9191 -179.6257 -2.0073 1.0891 178.7075 -1.1841 -179.9969 178.6437 -0.1691 -2.293 178.3722 -179.9545 0.7107 -178.453 0.8784 0.3892 179.7206 177.6857 -2.2828 -0.0584 179.9731 -177.5096 2.1966 0.0897 179.7959 0.0722 179.8275 -179.9602 -0.2048 -0.136 179.4169 -179.8411 -0.2882 -0.1177 179.8841 -179.8713 0.1305 0.1503 -179.8515 -179.3984 0.5998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00101 0.00208 0.00262 0.00430 0.00520 0.01427 0.01592 0.01679 0.01696 0.01733 0.01766 0.01808 0.01824 0.01897 0.02014 0.02035 0.02198 0.02224 0.02264 0.02363 0.02445 0.02514 0.02555 0.02609 0.02786 0.02861 0.02877 0.02920 0.02958 0.03136 0.03257 0.03544 0.04488 0.04539 0.04624 0.04718 0.04890 0.05687 0.05765 0.06196 0.06469 0.06636 0.07268 0.07851 0.08122 0.08971 0.09549 0.10785 0.10805 0.11196 0.11349 0.11485 0.11767 0.12003 0.12156 0.12193 0.12438 0.12501 0.12602 0.12733 0.13120 0.13803 0.14632 0.15141 0.15654 0.16225 0.16803 0.17539 0.17761 0.17850 0.18207 0.18414 0.18690 0.18958 0.19198 0.19454 0.20728 0.20852 0.21064 0.21234 0.22229 0.23034 0.23554 0.24664 0.26206 0.26529 0.26953 0.28731 0.28900 0.30012 0.30469 0.30791 0.31702 0.31880 0.32005 0.32922 0.33006 0.33174 0.33509 0.33595 0.33728 0.34187 0.34277 0.34832 0.35120 0.35428 0.35577 0.35650 0.35738 0.35779 0.35812 0.35934 0.36070 0.36181 0.36266 0.36869 0.38316 0.39255 0.39655 0.41123 0.42996 0.44535 0.46135 0.46389 0.46598 0.47130 0.48106 0.49687 0.51462 0.52114 0.61569 0.84504 1.04790 1.25696 Angle between quadratic step and forces= 88.90 degrees. 1 2 3 0.00243783 0.00000771 0.00000000 0.00000511 0.00000000 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 3.29192 3.29670 2.54262 2.58700 2.74034 2.28443 2.59633 2.61842 2.17638 2.83239 2.91349 2.86771 2.86822 2.89319 2.80250 2.05355 2.78271 2.04497 2.06747 2.05802 2.06498 2.06388 2.06901 2.06459 2.51668 2.04861 2.87334 2.76783 2.06799 2.63858 2.63539 2.62352 2.04592 2.63468 2.04650 2.63669 2.61650 2.04594 2.63260 2.63535 2.63054 2.04640 2.63465 2.04573 2.63671 2.04836 2.63317 2.04881 2.04733 2.03417 2.06422 2.06983 2.08362 2.09844 2.00565 1.98030 2.14799 2.00826 2.09074 1.95385 2.00452 2.10723 2.02060 2.06610 2.05252 2.00089 1.90660 1.95851 1.93248 1.88936 1.87634 1.89826 1.96613 1.92299 1.91706 1.88781 1.88736 1.88007 2.15459 2.08160 2.04677 2.14765 1.92329 2.21168 2.00183 2.13944 2.14191 1.91401 1.86975 1.88407 1.98637 1.91714 1.88935 2.04701 2.14808 2.08803 2.10438 2.11481 2.06392 2.09632 2.10236 2.08451 2.11800 2.08695 2.07750 2.08587 2.12006 2.07707 2.08017 2.08930 2.11366 2.03164 2.14116 2.10967 2.08334 2.07598 2.12387 2.07839 2.09930 2.10548 2.10341 2.08348 2.09628 2.10677 2.07981 2.09658 2.08478 2.09943 2.09897 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0.01047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.024468 0.002438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.951490e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2998.2146643550 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 -0.0582849707 0.000000 2.935551 0.000000 10.849315 12.588105 0.000000 4.744780 6.746499 6.233365 0.000000 4.276093 6.549312 6.991500 2.267290 0.000000 9.189415 10.835373 2.729948 5.138374 5.161471 0.000000 6.399984 8.705763 7.170110 3.355047 4.913311 7.191466 0.000000 4.529880 5.307638 7.821581 3.618173 3.139513 5.726959 6.923297 0.000000 3.096175 4.108267 8.869633 3.726574 2.976009 6.843471 6.731080 1.498839 0.000000 3.657009 5.007104 7.617095 2.331183 2.399675 5.875498 5.492361 1.541755 1.531008 0.000000 5.554998 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0.2090977 0.0859122 0.0651988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.25D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.52D-07 NBFU= 759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 761 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20731697766 -2150.20731697791 -0.000000000247 -2150.20731698 2 2.143086754547e+03 -1.105142625957e+04 3.759975808659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 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 73.40% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.25D-14 1.00D-09 XBig12= 3.48D+02 6.70D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.25D-14 1.00D-09 XBig12= 8.05D+01 2.05D+00. 141 vectors produced by pass 2 Test12= 7.25D-14 1.00D-09 XBig12= 1.90D+00 9.41D-02. 141 vectors produced by pass 3 Test12= 7.25D-14 1.00D-09 XBig12= 1.17D-02 1.24D-02. 141 vectors produced by pass 4 Test12= 7.25D-14 1.00D-09 XBig12= 4.63D-05 6.65D-04. 137 vectors produced by pass 5 Test12= 7.25D-14 1.00D-09 XBig12= 8.44D-08 1.71D-05. 61 vectors produced by pass 6 Test12= 7.25D-14 1.00D-09 XBig12= 9.78D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 7.25D-14 1.00D-09 XBig12= 1.09D-13 2.52D-08. 1 vectors produced by pass 8 Test12= 7.25D-14 1.00D-09 XBig12= 1.59D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 907 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.304 -3.245 336.943 -9.135 -9.760 214.842 438.886 -3.951 504.466 -17.543 -27.667 386.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT185956.500S Wed Oct 9 05:34:30 2024 -101.57930 -101.57878 -24.71097 -19.19966 -19.18734 -19.13909 -14.33715 -10.33094 -10.30196 -10.30088 -10.28645 -10.26820 -10.26001 -10.23142 -10.22558 -10.22463 -10.21589 -10.21500 -10.21255 -10.21057 -10.21051 -10.20973 -10.19882 -10.19743 -10.19641 -10.19344 -10.19114 -10.18637 -10.17409 -9.49373 -9.49308 -7.25859 -7.25806 -7.24850 -7.24797 -7.24769 -7.24743 -1.25181 -1.13845 -1.10853 -1.05449 -0.93605 -0.93471 -0.90970 -0.90241 -0.87882 -0.85130 -0.83127 -0.79645 -0.78552 -0.77334 -0.77261 -0.75755 -0.74639 -0.71363 -0.68687 -0.67256 -0.64928 -0.63584 -0.62426 -0.61501 -0.58726 -0.58136 -0.57065 -0.56818 -0.55379 -0.54092 -0.53068 -0.51997 -0.51196 -0.50569 -0.50357 -0.49934 -0.48877 -0.48763 -0.48164 -0.46832 -0.46551 -0.45820 -0.45339 -0.44876 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0.67943 0.68377 0.68739 0.68944 0.69247 0.69694 0.69792 0.70290 0.70870 0.71241 0.71660 0.71893 0.72490 0.72624 0.73257 0.73389 0.74020 0.74143 0.74731 0.75243 0.75872 0.76480 0.76526 0.76963 0.77703 0.78358 0.78456 0.79191 0.79827 0.80465 0.81191 0.81423 0.82035 0.82798 0.83124 0.83776 0.84116 0.84352 0.85166 0.85267 0.85741 0.86694 0.87420 0.87738 0.88359 0.88843 0.89098 0.89745 0.90118 0.90552 0.90823 0.91556 0.92258 0.92473 0.92952 0.93348 0.93524 0.93994 0.94506 0.94815 0.95360 0.96419 0.97013 0.97291 0.97701 0.99094 1.00062 1.00223 1.00720 1.01686 1.02509 1.02648 1.03407 1.03676 1.04580 1.04825 1.06152 1.06769 1.07678 1.08452 1.09070 1.09623 1.09867 1.10735 1.10993 1.11802 1.12369 1.13599 1.13615 1.15338 1.16227 1.17771 1.18714 1.19625 1.20351 1.20934 1.21524 1.22292 1.23211 1.24658 1.26102 1.28049 1.28419 1.29178 1.30608 1.30860 1.32154 1.32993 1.33297 1.35058 1.36796 1.37940 1.38092 1.39193 1.40482 1.41308 1.43293 1.43720 1.43982 1.45149 1.45305 1.46394 1.46674 1.47008 1.47892 1.48327 1.48923 1.50004 1.50361 1.50582 1.51376 1.52214 1.52807 1.53559 1.54435 1.55026 1.55555 1.55670 1.55962 1.56730 1.57627 1.58067 1.58771 1.58961 1.60385 1.61202 1.61884 1.62457 1.62866 1.63482 1.64605 1.65001 1.65350 1.66283 1.66849 1.67215 1.68122 1.69350 1.70375 1.70975 1.71127 1.72072 1.72448 1.72770 1.74500 1.75003 1.75318 1.76278 1.77245 1.77474 1.78252 1.78581 1.79978 1.81130 1.81493 1.82356 1.83038 1.83511 1.84497 1.85067 1.86438 1.86990 1.87171 1.88082 1.89633 1.89920 1.90256 1.91255 1.91535 1.92117 1.93130 1.94381 1.94890 1.95552 1.96192 1.96597 1.97407 1.97965 1.98475 1.99471 2.00010 2.00743 2.01944 2.02185 2.02673 2.04295 2.05351 2.05889 2.06907 2.07238 2.07943 2.09020 2.09309 2.09929 2.10672 2.12639 2.13429 2.14740 2.15001 2.16333 2.17292 2.18411 2.20118 2.21675 2.22061 2.23377 2.24207 2.24695 2.25797 2.26931 2.27772 2.29577 2.30575 2.31867 2.32785 2.33171 2.34057 2.36372 2.37327 2.38246 2.39740 2.40666 2.43347 2.44454 2.45341 2.46395 2.47038 2.47617 2.48880 2.49945 2.50706 2.51754 2.52587 2.53600 2.55000 2.56568 2.57260 2.58367 2.60141 2.60483 2.61989 2.62474 2.62800 2.63318 2.64285 2.65476 2.67506 2.68198 2.69360 2.70646 2.70799 2.71410 2.71821 2.72965 2.73571 2.73952 2.74639 2.74890 2.75580 2.76221 2.77120 2.77886 2.78593 2.79174 2.80023 2.81106 2.81453 2.81803 2.82380 2.82721 2.84234 2.85182 2.86212 2.87012 2.87905 2.89273 2.90364 2.90613 2.91892 2.93459 2.94204 2.94625 2.95305 2.95990 2.96746 2.98434 2.99306 2.99331 3.00963 3.03809 3.05047 3.05734 3.06497 3.08336 3.09087 3.09496 3.09899 3.11031 3.12845 3.13527 3.14447 3.15889 3.16170 3.17428 3.17895 3.18557 3.20530 3.22279 3.26180 3.27955 3.29264 3.30348 3.34020 3.36166 3.36420 3.36947 3.38284 3.42010 3.45004 3.46114 3.50460 3.53542 3.54455 3.55942 3.59847 3.62187 3.63627 3.64520 3.67284 3.67904 3.70875 3.76719 3.77819 3.78229 3.79335 3.80889 3.83309 3.85469 3.86497 3.89313 3.91745 3.97396 3.97734 3.99097 4.01743 4.02458 4.05356 4.06338 4.10668 4.11962 4.14005 4.14689 4.16513 4.17157 4.18927 4.24033 4.29241 4.30411 4.50936 4.55670 4.60157 4.82795 4.84276 4.87335 5.10464 5.15271 5.15981 5.28734 5.38211 5.44005 5.64061 5.87517 5.89441 6.34102 6.46164 6.75705 9.74933 9.79848 23.49232 23.53313 23.62108 23.75277 23.78603 23.85769 23.86294 23.89579 23.93299 23.93724 23.95700 23.96188 23.98397 23.99698 24.02694 24.05979 24.07179 24.08301 24.15742 24.17811 24.18049 24.35497 25.79844 25.88190 25.92218 26.07450 26.45982 26.51892 35.88041 49.91519 49.98220 50.02063 66.80631 215.73847 215.79387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.408371 0.522037 -0.161655 0.280639 -0.167076 0.010433 -0.224553 0.477590 0.110036 0.387774 -0.693711 -0.625687 -0.923178 -1.011469 -0.390173 0.232805 0.781765 -0.483081 0.651333 -0.384792 -0.290793 -0.237286 -0.290311 -0.721142 -0.011664 0.300048 -0.121475 -0.171954 -0.123305 0.197377 0.177697 0.147858 0.157964 0.173236 0.142696 0.158508 0.161281 0.167188 0.250930 0.158925 0.156988 0.148039 0.132365 0.151448 0.131077 0.131901 0.124998 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.408371 0.522037 -0.161655 0.280639 -0.167076 0.010433 -0.224553 0.477590 0.307414 0.565471 -0.214653 -0.163202 -0.755990 -1.011469 -0.390173 0.483735 0.781765 -0.483081 0.810257 -0.227804 -0.290793 -0.089248 -0.290311 -0.721142 0.120701 0.451496 0.009602 -0.040053 0.001693 -0.00000 -2.25167510e-01 -1.89757788e+00 -2.99545600e-01 3.29303967e+02 -3.24458005e+00 3.36942983e+02 -9.13466020e+00 -9.75998140e+00 2.14841523e+02 -1.8015 -1.6188 -0.0015 -0.0014 -0.0007 1.2095 2.6333 15.9108 21.9693 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 1.6698 15.9084 21.9651 28.2002 35.7436 44.4070 58.9279 67.5750 76.6356 87.3322 96.4172 114.0397 124.5729 162.5191 167.7502 184.3377 188.1353 210.0396 226.6102 239.0102 249.9035 261.9911 268.4080 279.0120 298.8790 334.6932 341.0982 351.3224 369.5778 371.4555 400.4178 421.2202 427.1653 440.0296 467.3960 476.0802 493.1417 499.6396 510.5176 534.7208 547.8206 586.4644 603.3677 631.0973 636.5567 642.6404 662.6659 669.7626 700.8179 729.1198 741.1852 764.1627 769.6568 800.3378 808.5018 826.5526 833.6555 838.6433 842.5775 859.8335 906.6382 908.6139 916.2157 926.5192 956.0940 959.3726 971.6451 980.9783 981.7297 996.9076 998.4013 1007.6491 1015.1685 1031.2616 1044.5456 1050.2415 1068.8308 1103.6788 1107.0740 1140.2092 1147.8532 1152.7086 1163.3858 1166.6416 1187.1255 1194.1334 1228.9915 1240.5599 1246.5763 1289.7775 1300.7865 1308.6042 1313.4055 1316.6050 1326.8715 1332.6643 1351.6362 1352.7211 1377.5423 1418.5475 1431.8240 1452.4241 1457.3089 1485.4797 1491.1070 1496.4804 1515.0907 1517.2183 1519.2139 1544.1665 1627.0733 1629.3805 1642.3591 1649.5709 1663.1384 1771.2582 2364.6627 3022.4666 3034.8347 3052.9170 3085.3505 3095.1167 3103.1620 3127.7517 3134.9188 3165.2295 3174.1630 3174.8435 3182.1046 3188.3117 3189.0565 3196.4042 3199.1419 3200.8412 3204.1765 12.7113 7.7624 8.3085 7.3415 5.8811 6.3433 6.2222 5.2769 5.2133 8.6642 7.2207 11.5567 4.8966 3.8109 6.9251 3.1839 3.4706 2.8299 5.4226 2.0583 6.3967 3.6473 2.2504 2.8960 3.7358 6.8235 7.6486 4.2861 6.8943 5.4401 2.9321 2.9952 5.9186 6.8462 4.0629 4.0691 3.7170 3.5114 4.7311 3.7742 4.7078 6.4253 7.5711 6.4587 6.8254 6.2782 5.2892 4.7807 2.2022 5.0545 5.1453 1.7631 5.3518 3.6695 3.2127 3.1927 2.2082 1.3472 2.0187 3.2749 3.4435 1.7939 1.9814 2.3150 3.6547 3.1712 1.5784 1.4360 1.4323 1.9296 1.2827 1.6551 5.8282 2.2520 2.0640 2.2890 2.0996 1.5073 1.5108 1.9572 2.3194 2.1850 2.8163 1.6810 1.1517 1.2209 2.9414 2.4085 2.0514 2.1959 1.2870 3.1027 1.8672 1.6842 2.2611 1.5814 2.1466 2.1340 1.6215 1.3168 1.2651 3.4475 2.2688 2.2475 1.0502 1.0488 1.1195 1.2071 1.8334 3.1381 5.8858 6.4535 6.8014 6.1971 8.5985 11.5949 12.6725 1.0375 1.0402 1.0813 1.0984 1.0972 1.1020 1.0882 1.0993 1.0860 1.0894 1.0891 1.0892 1.0928 1.0892 1.0937 1.0967 1.0912 1.0950 0.0000 0.0012 0.0024 0.0034 0.0044 0.0074 0.0127 0.0142 0.0180 0.0389 0.0395 0.0886 0.0448 0.0593 0.1148 0.0637 0.0724 0.0736 0.1641 0.0693 0.2354 0.1475 0.0955 0.1328 0.1966 0.4504 0.5243 0.3117 0.5548 0.4422 0.2770 0.3131 0.6363 0.7810 0.5229 0.5434 0.5326 0.5165 0.7265 0.6358 0.8324 1.3020 1.6239 1.5156 1.6295 1.5277 1.3684 1.2635 0.6373 1.5832 1.6654 0.6066 1.8679 1.3849 1.2373 1.2851 0.9042 0.5582 0.8444 1.4265 1.6677 0.8726 0.9800 1.1709 1.9683 1.7197 0.8780 0.8142 0.8133 1.1299 0.7533 0.9901 3.5389 1.4111 1.3269 1.4876 1.4132 1.0818 1.0910 1.4992 1.8005 1.7106 2.2458 1.3480 0.9563 1.0257 2.6176 2.1839 1.8782 2.1523 1.2831 3.1304 1.8978 1.7201 2.3455 1.6547 2.3106 2.3007 1.8129 1.5612 1.5281 4.2849 2.8389 2.9220 1.3758 1.3839 1.5141 1.6371 2.4931 4.4086 9.1805 10.0946 10.8091 9.9353 14.0129 21.4329 41.7495 5.5843 5.6445 5.9376 6.1606 6.1927 6.2523 6.2720 6.3654 6.4104 6.4671 6.4679 6.4980 6.5449 6.5267 6.5838 6.6131 6.5869 6.6236 0.2279 0.3612 0.2468 0.2280 0.3444 0.0331 0.3303 0.0113 1.9559 1.6115 2.0320 5.1457 0.4683 1.1969 1.9583 0.2821 0.0716 3.0838 0.5819 4.7674 1.5728 2.7467 1.4387 2.8672 1.2585 0.5501 3.4570 8.0424 1.6635 3.4228 0.3776 0.1810 7.0360 10.4779 5.6404 4.0348 2.6633 3.9718 12.7832 11.7490 0.3921 2.8528 1.4405 0.9897 2.6697 17.5657 7.7481 13.9928 31.2541 2.8147 14.2052 37.9783 2.1915 36.9846 23.3702 6.8720 36.3070 5.3047 9.7849 16.6877 149.7545 14.1042 31.3877 19.7296 53.4229 19.9664 3.4641 6.9581 8.6452 11.5133 0.3113 41.3218 1.6738 3.5169 5.3030 83.8152 75.5885 6.3913 3.8540 180.7307 69.0331 4.9740 216.6322 6.7642 10.9307 39.8801 107.6488 107.0776 82.4422 99.8519 18.7824 124.2609 30.0672 33.5915 0.2799 15.0592 13.3366 4.4007 74.1152 13.5290 7.3497 77.0502 42.0443 1.7906 3.7318 6.3066 17.3947 26.9201 96.4500 185.1610 14.2738 69.9482 14.9627 2.0822 55.8282 180.0866 1.8554 19.7412 19.5451 20.8860 11.1865 16.4659 26.8071 0.6454 3.1051 1.1595 8.1619 8.7776 0.5268 14.9560 0.1937 3.9039 1.5319 2.8529 1.8432 0.22 -0.19 0.38 0.06 -0.01 -0.01 -0.05 -0.04 0.09 -0.06 0.04 -0.11 0.00 0.05 -0.12 0.00 -0.00 0.06 -0.11 0.03 -0.12 -0.00 0.06 -0.12 -0.00 0.08 -0.16 -0.04 0.05 -0.14 0.04 0.05 -0.08 -0.04 0.04 -0.11 -0.01 0.10 -0.19 -0.03 0.05 -0.12 0.07 -0.02 0.03 -0.05 0.03 -0.09 -0.05 0.01 -0.04 -0.09 0.03 -0.11 -0.03 0.02 -0.01 -0.08 -0.01 -0.02 -0.03 -0.00 0.03 -0.08 -0.02 0.02 -0.05 -0.02 0.04 0.00 0.00 0.05 0.04 0.01 0.06 -0.04 -0.01 0.03 0.04 0.01 0.06 -0.04 -0.01 0.03 -0.00 0.00 0.04 0.02 0.09 -0.16 -0.08 0.05 -0.14 0.06 0.05 -0.09 0.06 0.05 -0.08 0.02 0.03 -0.05 -0.09 0.06 -0.15 0.01 0.06 -0.12 -0.06 0.01 -0.06 -0.10 0.21 -0.40 -0.02 0.04 -0.09 -0.00 0.03 -0.02 -0.10 -0.01 -0.04 -0.10 -0.04 0.03 0.07 0.02 0.08 -0.07 -0.02 0.02 0.07 0.02 0.07 -0.08 -0.02 0.02 -0.00 0.00 0.04 -0.02 0.02 -0.03 0.02 -0.05 0.10 -0.10 0.09 0.26 -0.03 -0.05 -0.07 0.02 0.06 -0.03 0.01 -0.03 -0.04 -0.01 -0.08 -0.26 0.01 -0.02 0.05 -0.00 -0.00 0.05 0.01 -0.02 0.01 -0.01 0.02 0.05 0.03 -0.06 0.09 0.01 -0.03 0.08 0.00 -0.00 -0.03 0.00 -0.02 0.05 -0.00 -0.01 -0.10 -0.02 -0.01 -0.02 -0.01 -0.05 -0.19 0.01 -0.04 -0.08 -0.08 0.05 0.13 -0.01 -0.01 0.01 -0.10 0.08 0.23 -0.07 0.05 0.17 0.04 -0.01 -0.07 0.07 -0.02 -0.10 0.03 0.04 -0.08 0.09 0.00 -0.13 0.06 0.06 -0.11 0.09 0.04 -0.14 -0.02 0.04 0.04 0.02 -0.06 -0.00 -0.02 0.03 0.10 -0.03 0.06 0.03 -0.01 0.01 0.03 0.04 -0.09 0.09 0.02 -0.05 0.13 0.04 -0.08 0.07 0.02 -0.06 0.13 0.03 0.05 -0.11 0.06 -0.08 -0.20 -0.10 0.08 0.17 -0.14 0.13 0.35 0.07 -0.06 -0.10 0.00 0.05 -0.06 0.12 -0.01 -0.15 0.05 0.10 -0.11 0.11 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 Cyfluthrin_beta CONF61 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9433,1.2886,.7613;6.6819,-.4945,-.7927;-5.8265,.8855,-.4858;.3424,1.7596,-.2982;.801,.8802,1.7407;-4.0295,-.6936,.8293;-.0099,5.0731,-.6888;1.5615,-1.6323,.0185;2.8011,-.9295,.4833;1.7198,-.1202,-.2376;.5765,-2.132,1.0591;1.6197,-2.5009,-1.2248;4.1266,-1.1201,-.1541;.9439,.8601,.5404;5.1153,-.2316,-.0717;-.5538,2.7198,.3164;-1.995,2.287,.0982;-.2375,4.0314,-.2537;-2.3631,1.0258,.5708;-2.9374,3.0806,-.5552;-3.6479,.5418,.3647;-4.239,2.6149,-.7364;-4.5802,1.3512,-.2852;-3.3975,-1.8131,.3124;-3.367,-2.9404,1.1305;-2.8579,-1.847,-.9731;-2.7904,-4.1143,.6539;-2.2845,-3.0303,-1.4364;-2.2456,-4.1658,-.6296;2.8333,-.7077,1.5466;1.9084,.166,-1.2641;.8527,-3.1473,1.3588;.5647,-1.5049,1.9495;-.4342,-2.1747,.6459;2.2869,-2.0969,-1.9893;1.9659,-3.507,-.9668;.6215,-2.5939,-1.6592;4.3246,-2.0341,-.7023;-.333,2.7495,1.3878;-1.656,.3955,1.0952;-2.6659,4.0604,-.9282;-4.988,3.2124,-1.2405;-3.7948,-2.8791,2.1234;-2.8897,-.9663,-1.6018;-2.7641,-4.9906,1.2913;-1.8731,-3.0609,-2.439;-1.7961,-5.0808,-.9961; 0.2090977 0.0859122 0.0651988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.25D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.52D-07 NBFU= 759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 761 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20731697823 -2150.20731697859 -0.000000000355 -2150.20731698 2 2.143086754574e+03 -1.105142626050e+04 3.759975809562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.73571 2.73952 2.74639 2.74890 2.75580 2.76221 2.77120 2.77886 2.78593 2.79174 2.80023 2.81106 2.81453 2.81803 2.82380 2.82721 2.84234 2.85182 2.86212 2.87012 2.87905 2.89273 2.90364 2.90613 2.91892 2.93459 2.94204 2.94625 2.95305 2.95990 2.96746 2.98434 2.99306 2.99331 3.00963 3.03809 3.05047 3.05734 3.06497 3.08336 3.09087 3.09496 3.09899 3.11031 3.12845 3.13527 3.14447 3.15889 3.16170 3.17428 3.17895 3.18557 3.20530 3.22279 3.26180 3.27955 3.29264 3.30348 3.34020 3.36166 3.36420 3.36947 3.38284 3.42010 3.45004 3.46114 3.50460 3.53542 3.54455 3.55942 3.59847 3.62187 3.63627 3.64520 3.67284 3.67904 3.70875 3.76719 3.77819 3.78229 3.79335 3.80889 3.83309 3.85469 3.86497 3.89313 3.91745 3.97396 3.97734 3.99097 4.01743 4.02458 4.05356 4.06338 4.10668 4.11962 4.14005 4.14689 4.16513 4.17157 4.18927 4.24033 4.29241 4.30411 4.50936 4.55670 4.60157 4.82795 4.84276 4.87335 5.10464 5.15271 5.15981 5.28734 5.38211 5.44005 5.64061 5.87517 5.89441 6.34102 6.46164 6.75705 9.74933 9.79848 23.49232 23.53313 23.62108 23.75277 23.78603 23.85769 23.86294 23.89579 23.93299 23.93724 23.95700 23.96188 23.98397 23.99698 24.02694 24.05979 24.07179 24.08301 24.15742 24.17811 24.18049 24.35497 25.79844 25.88190 25.92218 26.07450 26.45982 26.51892 35.88041 49.91519 49.98220 50.02063 66.80631 215.73847 215.79387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.408371 0.522037 -0.161655 0.280639 -0.167076 0.010433 -0.224553 0.477590 0.110036 0.387774 -0.693711 -0.625687 -0.923178 -1.011469 -0.390173 0.232805 0.781765 -0.483081 0.651333 -0.384792 -0.290793 -0.237286 -0.290311 -0.721142 -0.011664 0.300048 -0.121475 -0.171954 -0.123305 0.197377 0.177697 0.147858 0.157964 0.173236 0.142696 0.158508 0.161281 0.167188 0.250930 0.158925 0.156988 0.148039 0.132365 0.151448 0.131077 0.131901 0.124998 -0.00000 -0.5723 -4.8232 -0.7614 4.9163 -202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213 -11.2021 2.7954 8.4066 -12.4859 -0.6758 3.3213 41.6448 -153.3820 -3.4186 -33.1422 25.4654 -9.2297 -6.2271 -11.4098 31.7319 26.0668 -14284.5673 -6494.3608 -925.9640 -252.1987 -35.4172 -109.0880 104.9107 -8.0109 2.2636 -3084.9859 -2342.8994 -1120.8773 -78.8047 6.1371 8.5338 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.207317 RMSD=8.996e-10 Dipole=-1.2036901,-1.448189,-0.4417114 Quadrupole=6.6846524,-9.410423,2.7257706,5.8301216,0.1515785,-6.6744291 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.5066957466 4.538603894 0.4417451145 0 -5.1928858572 4.0541681316 1.5220981072 0 4.6207433975 -3.6017577148 -0.3593579921 0 0.9102990289 1.26770028 0.8135959841 0 0.2665569226 1.78732999 -1.2973721011 0 2.4444671576 -2.8615126504 -1.8319315266 0 3.4069505593 2.945613326 2.2994231143 0 -2.2618672793 0.111788707 -0.4873274735 0 -2.5800012569 1.5761248089 -0.455273064 0 -1.3583818071 1.0688507307 0.3156387001 0 -1.7671675285 -0.4956552764 -1.7870075078 0 -3.0842047048 -0.8475100845 0.353635701 0 -3.736981874 2.1368956792 0.2838368204 0 -0.0192168856 1.4312001247 -0.1780573244 0 -3.8037807117 3.4029399742 0.6916157286 0 2.2968948038 1.4742625232 0.4427239212 0 2.9799292253 0.129978995 0.2470109566 0 2.9048684683 2.2997083199 1.4888023199 0 2.4295455023 -0.735758426 -0.7001796562 0 4.1023644974 -0.2663536052 0.9735998856 0 2.9684726496 -1.9996420113 -0.8990584442 0 4.6694149504 -1.5212442239 0.755566847 0 4.0953381052 -2.3778932448 -0.1683796592 0 1.1470967903 -3.3136085616 -1.6520657518 0 0.4584414157 -3.6936010837 -2.8018991361 0 0.5601580658 -3.4361417742 -0.3929752155 0 -0.8319930133 -4.2029849051 -2.6877611705 0 -0.7326995281 -3.9486732142 -0.2949264845 0 -1.4345733231 -4.3321468257 -1.4359444638 0 -2.296782332 2.1283971021 -1.347283384 0 -1.4386234016 0.9990388095 1.3925515046 0 -2.6250268871 -0.8274143974 -2.379435166 0 -1.1957978858 0.2150146318 -2.3824332538 0 -1.1439503951 -1.3717661243 -1.5917953911 0 -3.3822137554 -0.4172176418 1.3122045467 0 -3.9909196118 -1.140524037 -0.1855883035 0 -2.5078194698 -1.7541255526 0.5522875201 0 -4.5902354387 1.5018618402 0.493390772 0 2.3148087106 2.0399074436 -0.493916519 0 1.5680354841 -0.4474804658 -1.289109038 0 4.5393041504 0.3939892728 1.7124086704 0 5.5406101286 -1.851372574 1.3071033652 0 0.9439755342 -3.5845849647 -3.7636980331 0 1.1053236537 -3.1409749283 0.4944871324 0 -1.3690030249 -4.4960613731 -3.5825576346 0 -1.1866874593 -4.0534149659 0.6840391498 0 -2.4398008897 -4.7273108812 -1.3515576568 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5067,4.5386,.4417;-5.1929,4.0542,1.5221;4.6207,-3.6018,-.3594;.9103,1.2677,.8136;.2666,1.7873,-1.2974;2.4445,-2.8615,-1.8319;3.407,2.9456,2.2994;-2.2619,.1118,-.4873;-2.58,1.5761,-.4553;-1.3584,1.0689,.3156;-1.7672,-.4957,-1.787;-3.0842,-.8475,.3536;-3.737,2.1369,.2838;-.0192,1.4312,-.1781;-3.8038,3.4029,.6916;2.2969,1.4743,.4427;2.9799,.13,.247;2.9049,2.2997,1.4888;2.4295,-.7358,-.7002;4.1024,-.2664,.9736;2.9685,-1.9996,-.8991;4.6694,-1.5212,.7556;4.0953,-2.3779,-.1684;1.1471,-3.3136,-1.6521;.4584,-3.6936,-2.8019;.5602,-3.4361,-.393;-.832,-4.203,-2.6878;-.7327,-3.9487,-.2949;-1.4346,-4.3321,-1.4359;-2.2968,2.1284,-1.3473;-1.4386,.999,1.3926;-2.625,-.8274,-2.3794;-1.1958,.215,-2.3824;-1.144,-1.3718,-1.5918;-3.3822,-.4172,1.3122;-3.9909,-1.1405,-.1856;-2.5078,-1.7541,.5523;-4.5902,1.5019,.4934;2.3148,2.0399,-.4939;1.568,-.4475,-1.2891;4.5393,.394,1.7124;5.5406,-1.8514,1.3071;.944,-3.5846,-3.7637;1.1053,-3.141,.4945;-1.369,-4.4961,-3.5826;-1.1867,-4.0534,.684;-2.4398,-4.7273,-1.3516; 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 Cyfluthrin_beta CONF61 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2998.2146643550 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 -0.0582849707 0.000000 2.935551 0.000000 10.849315 12.588105 0.000000 4.744780 6.746499 6.233365 0.000000 4.276093 6.549312 6.991500 2.267290 0.000000 9.189415 10.835373 2.729948 5.138374 5.161471 0.000000 6.399984 8.705763 7.170110 3.355047 4.913311 7.191466 0.000000 4.529880 5.307638 7.821581 3.618173 3.139513 5.726959 6.923297 0.000000 3.096175 4.108267 8.869633 3.726574 2.976009 6.843471 6.731080 1.498839 0.000000 3.657009 5.007104 7.617095 2.331183 2.399675 5.875498 5.492361 1.541755 1.531008 0.000000 5.554998 6.586852 7.245099 4.128122 3.096417 4.830856 7.437254 1.517526 2.593547 2.652528 0.000000 5.417703 5.462444 8.213432 4.543318 4.571194 6.276872 7.765885 1.517798 2.604335 2.579214 2.537862 0.000000 2.703098 2.707191 10.158613 4.757454 4.318650 8.226231 7.466752 2.621396 1.483021 2.607579 3.885729 3.055760 0.000000 4.028358 6.044613 6.847829 1.368981 1.208868 5.218469 4.491100 2.620301 2.579819 1.472547 3.058893 3.856082 3.812234 0.000000 1.742010 1.744538 11.006495 5.176551 4.809773 9.200666 7.401948 3.820874 2.479968 3.401368 5.048803 4.324158 1.331771 4.355113 0.000000 5.697778 7.994859 5.639999 1.450125 2.692251 4.898447 2.616186 4.848056 4.959928 3.679885 5.036753 5.861297 6.072232 2.398249 6.403123 0.000000 7.041090 9.155327 4.121385 2.428744 3.534731 3.682084 3.510348 5.293016 5.787691 4.439272 5.202267 6.143336 7.010418 3.296777 7.545109 1.520506 0.000000 5.949286 8.285702 6.417727 2.345048 3.871174 6.154465 1.151688 5.948717 5.864026 4.589839 6.353968 6.860218 6.752231 3.476061 6.845334 1.464675 2.501081 0.000000 7.313643 9.272722 3.623736 2.934872 3.376556 2.408301 4.848240 4.772106 5.522711 4.317047 4.341802 5.614664 6.873608 3.311308 7.610537 2.491589 1.396278 3.772484 0.000000 8.188416 10.264962 3.629106 3.545166 4.907988 4.165871 3.543747 6.540699 7.077458 5.659985 6.490373 7.236634 8.228410 4.603850 8.720686 2.563454 1.394587 2.878212 2.412510 0.000000 8.632722 10.445975 2.363906 4.224309 4.669064 1.373920 5.905768 5.655450 6.615785 5.441765 5.047447 6.287412 7.967014 4.606171 8.808039 3.784100 2.418448 4.918367 1.388307 2.792284 0.000000 9.397702 11.355077 2.360924 4.681082 5.877617 3.666314 4.891843 7.228711 7.975830 6.575444 6.996150 7.793208 9.179980 5.618883 9.800343 3.834030 2.416512 4.272112 2.784457 1.394215 2.420714 0.000000 9.581077 11.423670 1.345499 4.939545 5.769166 2.393046 5.907931 6.834786 7.763808 6.469728 6.366455 7.359375 9.051688 5.607036 9.826174 4.294991 2.775988 5.103276 2.398809 2.400576 1.395275 1.384590 0.000000 8.910190 10.225206 3.717572 5.208066 5.188519 1.385609 7.739448 4.971016 6.263630 5.418047 4.056107 5.292296 7.570333 5.103548 8.666952 5.351064 4.338671 6.668144 3.032503 4.991342 2.368742 4.627741 3.430600 0.000000 9.331799 10.519619 4.826925 6.155525 5.686917 2.361675 8.876732 5.219034 6.519877 5.975018 4.026189 5.532448 7.817802 5.777222 8.985103 6.372935 5.502138 7.766266 4.129323 6.267264 3.576389 5.925116 4.679052 1.393111 0.000000 8.584807 9.636896 4.064100 4.868731 5.309312 2.439552 7.488660 4.534373 5.915006 4.947513 4.000779 4.532088 7.069811 4.906412 8.184946 5.275104 4.356844 6.476012 3.298644 4.945939 2.849497 4.676748 3.697003 1.394568 2.424778 0.000000 9.434713 10.243089 5.959469 6.724841 6.246909 3.642415 9.692425 5.050121 6.437208 6.090135 3.928130 5.057842 7.580464 6.221194 8.837522 7.198681 6.474428 8.584453 5.158466 7.297295 4.743176 7.022374 5.827249 2.404257 1.392020 2.791447 0.000000 8.701932 9.340252 5.365059 5.580217 5.908058 3.693060 8.449766 4.343124 5.827661 5.093114 3.901251 3.945557 6.811375 5.428237 8.028139 6.255462 5.541905 7.446869 4.526240 6.208581 4.226390 6.014881 5.078712 2.403907 2.787255 1.394196 2.408359 0.000000 9.130465 9.654284 6.193494 6.474345 6.353034 4.167316 9.505741 4.618750 6.097655 5.678435 3.866850 4.250479 7.078647 6.066439 8.364880 7.153156 6.498518 8.447864 5.329801 7.279716 5.011551 7.068420 6.000479 2.783729 2.420140 2.422718 1.395289 1.393413 0.000000 3.008951 4.508809 9.036749 3.961763 2.586412 6.900256 6.819009 2.192590 1.086692 2.183700 2.712840 3.516985 2.175960 2.653390 2.837713 4.973318 5.863372 5.927048 5.564198 7.215983 6.705559 8.140624 7.909214 6.447373 6.603244 6.327472 6.635427 6.362750 6.518427 0.000000 3.817503 4.842012 7.807204 2.434092 3.280965 6.354490 5.300109 2.235819 2.247271 1.082152 3.528689 2.682727 2.793997 2.160623 3.444419 3.883569 4.646626 4.535077 4.727766 5.699060 5.802246 6.638201 6.668201 5.878314 6.573670 5.182090 6.639127 5.275013 6.035060 3.085220 0.000000 6.063597 6.756161 8.017411 5.204179 4.045863 5.489725 8.515410 2.143376 3.079193 3.530387 1.094055 2.771448 4.137221 4.091167 5.358798 6.122713 6.263414 7.437869 5.327007 7.537601 5.903632 7.969851 7.242655 4.575931 4.230990 4.571311 3.834646 4.203372 3.819752 3.148000 4.355613 0.000000 5.328026 6.779467 7.245187 3.969684 2.405829 4.797875 7.110643 2.176829 2.735432 2.834618 1.089058 3.490145 4.154544 2.778979 5.139477 4.665418 4.935373 6.012310 4.108170 6.290087 4.944315 6.874763 6.294547 4.298113 4.264943 4.513565 4.443456 4.680645 4.650756 2.438183 3.863181 1.769001 0.000000 6.397252 7.451911 6.302655 4.119785 3.472190 3.892782 7.381873 2.161139 3.470445 3.104979 1.092739 2.797165 4.748949 3.334711 5.923384 4.906991 4.758448 6.273973 3.737560 5.943653 4.217361 6.271178 5.521644 3.003878 3.069679 2.933053 3.051927 2.914009 2.978692 3.693230 3.822810 1.763599 1.773604 0.000000 5.107289 4.828652 8.773981 4.638235 4.998345 7.057647 7.640418 2.184797 2.782254 2.701377 3.495660 1.092161 2.776130 4.116707 3.893129 6.048634 6.473865 6.851297 6.158547 7.493752 6.908326 8.146008 7.870842 6.139270 6.512386 5.250127 6.069216 4.698295 5.164523 3.838123 2.406196 3.790752 4.339410 3.788694 0.000000 5.903301 5.598727 8.958159 5.551564 5.285310 6.861957 8.809102 2.156144 3.073044 3.473157 2.815222 1.094875 3.320591 4.731622 4.631152 6.838750 7.098877 7.886107 6.453760 8.222478 7.048423 8.719640 8.180400 5.768194 5.758481 5.101488 5.061458 4.302750 4.276067 3.860762 3.685440 2.603203 3.804776 3.183728 1.771180 0.000000 6.293700 6.471970 7.420327 4.569819 4.864187 5.606777 7.754001 2.150099 3.480080 3.057189 2.757646 1.092536 4.089371 4.107657 5.319234 5.789626 5.810200 6.826992 5.194547 6.788630 5.670667 7.183888 6.671592 4.544180 4.879635 3.624250 4.393543 2.947009 3.427990 4.327458 3.070690 3.076935 3.769814 2.569714 1.769000 1.766509 0.000000 3.683152 2.817036 10.564859 5.514820 5.184280 8.598442 8.324732 2.883645 2.224077 3.265574 4.142463 2.794138 1.084077 4.620611 2.066858 6.887372 7.697412 7.602893 7.463838 8.883607 8.445917 9.744179 9.535703 7.791580 7.958700 7.189998 7.535874 6.723865 6.907691 3.006752 3.315717 4.188162 4.631257 4.947991 2.410941 2.793277 3.865408 0.000000 5.510522 8.030382 6.096214 2.068463 2.214649 5.082422 3.133021 4.966251 4.916884 3.884670 4.976313 6.181009 6.102334 2.432687 6.379693 1.094336 2.153877 2.084908 2.785683 3.266160 4.112101 4.448278 4.774225 5.600446 6.453371 5.751183 7.327279 6.722351 7.453077 4.690718 4.327866 6.014872 4.384186 4.980750 6.461857 7.069117 6.224707 6.995992 0.000000 6.667858 8.595219 4.486973 2.792101 2.586173 2.624946 5.269939 3.952694 4.690039 3.665841 3.372507 4.949947 6.107075 2.698749 6.899668 2.687671 2.164848 4.129281 1.082655 3.402276 2.126633 3.866810 3.371911 2.919523 3.749271 3.278867 4.671207 4.305825 4.912011 4.644927 4.280621 4.349130 3.045165 2.881109 5.592201 5.709645 4.659470 6.700861 2.716082 0.000000 8.272758 10.399454 4.501649 3.839390 5.408932 5.248712 2.852647 7.153629 7.535303 6.098287 7.266978 7.842542 8.577613 5.042795 8.927646 2.794188 2.156094 2.520545 3.398234 1.082962 3.875144 2.144900 3.379024 6.047565 7.330812 5.910681 8.327334 7.119139 8.242312 7.687780 6.016977 8.340423 7.049196 6.806985 7.972996 8.872533 7.458031 9.276954 3.539110 4.306462 0.000000 10.312118 12.252737 2.585942 5.604636 6.916581 4.523276 5.343059 8.243339 8.988773 7.556904 8.050783 8.735232 10.150225 6.625154 10.737982 4.725324 3.406851 4.920531 3.866847 2.166116 3.391906 1.082663 2.131451 5.495250 6.790151 5.496059 7.880298 6.805849 7.895045 9.181996 7.539353 9.017576 7.953731 7.301848 9.037345 9.673856 8.084332 10.702352 5.365774 4.948998 2.491693 0.000000 9.776455 11.133340 5.010833 6.670639 5.949717 2.550692 9.245062 5.888566 7.070857 6.602750 4.560602 6.377323 8.427885 6.240405 9.550734 6.716868 5.833428 8.127655 4.439355 6.589998 3.849259 6.209672 4.930873 2.138616 1.082906 3.395751 2.166592 3.869906 3.410979 6.998552 7.298856 4.717621 4.574219 3.738069 7.383286 6.567305 5.821787 8.638416 6.648727 4.044066 7.664410 7.060177 0.000000 8.486778 9.617355 3.646855 4.424509 5.310601 2.698820 6.752913 4.783556 6.060915 4.881031 4.522625 4.778281 7.165767 4.756227 8.182969 4.766858 3.778165 5.816189 2.994304 4.180341 2.591512 3.923575 3.156243 2.153889 3.404411 1.082552 3.873986 2.157285 3.405368 6.537027 4.941447 5.246666 4.983422 3.541456 5.312768 5.516883 3.870594 7.348151 5.411223 3.263469 5.076566 4.689903 4.284269 0.000000 9.955628 10.667053 6.860456 7.598838 6.883178 4.503221 10.620073 5.622272 6.936705 6.794431 4.402929 5.634489 8.034454 6.967422 9.305424 8.080004 7.414786 9.495639 6.072640 8.281598 5.678642 8.008205 6.782497 3.384635 2.143111 3.875375 1.083944 3.393086 2.153861 7.052707 7.413008 4.060058 4.864621 3.711469 6.681967 5.447337 5.090389 7.935035 8.113511 5.502464 9.319729 8.868253 2.492683 4.957907 0.000000 8.696201 9.082118 5.917679 5.720874 6.336577 4.575590 8.526275 4.458367 5.910252 5.138366 4.370433 3.739995 6.707019 5.673376 7.902307 6.538256 5.920513 7.599385 5.099024 6.511509 4.897911 6.380513 5.606584 3.383969 3.871393 2.143001 3.393703 1.084182 2.152550 6.601014 5.108106 4.675551 5.255742 3.517455 4.293816 4.135807 2.655086 6.517790 7.125772 4.948189 7.322836 7.105894 4.953977 2.474225 4.293370 0.000000 9.438092 9.641149 7.218214 7.200779 7.054634 5.250527 10.314452 4.918886 6.368382 6.127357 4.306851 4.286700 7.174575 6.720386 8.493290 8.007200 7.451319 9.274273 6.329875 8.252662 6.074072 8.078353 7.044694 3.867130 3.401743 3.403785 2.155320 2.153356 1.083401 6.857201 6.428341 4.037330 5.199695 3.605083 5.153705 4.078050 3.531159 6.843303 8.314872 5.863753 9.182783 8.889683 4.309778 4.300262 2.485447 2.483563 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9433,1.2886,.7613;6.6819,-.4945,-.7927;-5.8265,.8855,-.4858;.3424,1.7596,-.2982;.801,.8802,1.7407;-4.0295,-.6936,.8293;-.0099,5.0731,-.6888;1.5615,-1.6323,.0185;2.8011,-.9295,.4833;1.7198,-.1202,-.2376;.5765,-2.132,1.0591;1.6197,-2.5009,-1.2248;4.1266,-1.1201,-.1541;.9439,.8601,.5404;5.1153,-.2316,-.0717;-.5538,2.7198,.3164;-1.995,2.287,.0982;-.2375,4.0314,-.2537;-2.3631,1.0258,.5708;-2.9374,3.0806,-.5552;-3.6479,.5418,.3647;-4.239,2.6149,-.7364;-4.5802,1.3512,-.2852;-3.3975,-1.8131,.3124;-3.367,-2.9404,1.1305;-2.8579,-1.847,-.9731;-2.7904,-4.1143,.6539;-2.2845,-3.0303,-1.4364;-2.2456,-4.1658,-.6296;2.8333,-.7077,1.5466;1.9084,.166,-1.2641;.8527,-3.1473,1.3588;.5647,-1.5049,1.9495;-.4342,-2.1747,.6459;2.2869,-2.0969,-1.9893;1.9659,-3.507,-.9668;.6215,-2.5939,-1.6592;4.3246,-2.0341,-.7023;-.333,2.7495,1.3878;-1.656,.3955,1.0952;-2.6659,4.0604,-.9282;-4.988,3.2124,-1.2405;-3.7948,-2.8791,2.1234;-2.8897,-.9663,-1.6018;-2.7641,-4.9906,1.2913;-1.8731,-3.0609,-2.439;-1.7961,-5.0808,-.9961; 0.2090977 0.0859122 0.0651988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 762 RedAO= T EigKep= 1.25D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.52D-07 NBFU= 759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 761 763 763 763 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20731697823 -2150.20731698 1 2.143086754547e+03 -1.105142626085e+04 3.759975809942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6078 269.08 0.0083 0.000 112 113 0.68350 -2150.03798403 2 Singlet-A 4.9946 248.24 0.0530 0.000 110 113 0.22242 110 115 -0.12835 112 115 0.63445 3 Singlet-A 5.0657 244.75 0.0084 0.000 109 117 -0.14522 110 113 -0.10676 112 114 0.58199 112 116 -0.31864 4 Singlet-A 5.1055 242.85 0.0224 0.000 108 115 0.14951 109 117 0.19136 110 113 0.21422 112 114 0.37315 112 116 0.46122 5 Singlet-A 5.2196 237.53 0.0361 0.000 108 113 -0.11717 108 115 -0.12315 109 113 0.10550 110 113 -0.29118 111 113 0.49472 112 115 0.18885 112 116 0.21567 6 Singlet-A 5.2366 236.77 0.0718 0.000 108 113 0.12403 108 115 0.11538 110 113 0.34940 111 113 0.46733 111 114 -0.14272 112 115 -0.15972 112 116 -0.18534 7 Singlet-A 5.4049 229.39 0.2953 0.000 111 113 0.17124 111 114 0.63961 111 118 0.14811 8 Singlet-A 5.4816 226.18 0.0127 0.000 109 113 0.63245 110 113 0.14831 110 115 0.10503 112 117 0.16356 9 Singlet-A 5.5327 224.09 0.0120 0.000 111 114 -0.10416 111 117 0.11727 111 118 0.54702 111 119 -0.37152 111 120 0.10176 10 Singlet-A 5.5665 222.73 0.0287 0.000 106 114 -0.16108 107 113 0.11233 107 114 -0.20182 108 113 0.17620 109 113 0.10502 110 113 -0.11858 110 114 0.50149 110 115 -0.13023 112 117 0.11614 PT70959.700S Wed Oct 9 10:20:21 2024 -101.57930 -101.57878 -24.71097 -19.19966 -19.18734 -19.13909 -14.33715 -10.33094 -10.30196 -10.30088 -10.28645 -10.26820 -10.26001 -10.23142 -10.22558 -10.22463 -10.21589 -10.21500 -10.21255 -10.21057 -10.21051 -10.20973 -10.19882 -10.19743 -10.19641 -10.19344 -10.19114 -10.18637 -10.17409 -9.49373 -9.49308 -7.25859 -7.25806 -7.24850 -7.24797 -7.24769 -7.24743 -1.25181 -1.13845 -1.10853 -1.05449 -0.93605 -0.93471 -0.90970 -0.90241 -0.87882 -0.85130 -0.83127 -0.79645 -0.78552 -0.77334 -0.77261 -0.75755 -0.74639 -0.71363 -0.68687 -0.67256 -0.64928 -0.63584 -0.62426 -0.61501 -0.58726 -0.58136 -0.57065 -0.56818 -0.55379 -0.54092 -0.53068 -0.51997 -0.51196 -0.50569 -0.50357 -0.49934 -0.48877 -0.48763 -0.48164 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0.20024 0.20212 0.20377 0.20663 0.21045 0.21130 0.21358 0.21467 0.21678 0.21985 0.22200 0.22456 0.22605 0.22845 0.23118 0.23413 0.23621 0.23783 0.24135 0.24320 0.24597 0.24706 0.24867 0.25089 0.25326 0.25465 0.25593 0.25930 0.26253 0.26339 0.26703 0.26836 0.27181 0.27444 0.27644 0.27762 0.27941 0.28205 0.28768 0.29044 0.29149 0.29622 0.29785 0.30184 0.30405 0.30678 0.30949 0.31038 0.31615 0.31875 0.32069 0.32690 0.32751 0.32883 0.33131 0.33472 0.33824 0.34594 0.34882 0.35031 0.35427 0.35875 0.36339 0.36666 0.36797 0.37649 0.37661 0.38306 0.38737 0.39449 0.39746 0.40085 0.40252 0.40886 0.41612 0.42444 0.42600 0.43410 0.44157 0.44448 0.44669 0.44924 0.45488 0.46101 0.47063 0.47706 0.47980 0.48537 0.49046 0.49415 0.49900 0.50175 0.50564 0.51342 0.51800 0.52541 0.52895 0.53523 0.53934 0.54302 0.54849 0.55397 0.55498 0.56090 0.56151 0.56999 0.57148 0.57859 0.58353 0.58581 0.59135 0.59877 0.60151 0.60319 0.60737 0.61399 0.61531 0.62275 0.62945 0.63238 0.63329 0.63848 0.64360 0.65151 0.65685 0.65746 0.66477 0.66790 0.66817 0.67368 0.67726 0.67943 0.68377 0.68739 0.68944 0.69247 0.69694 0.69792 0.70290 0.70870 0.71241 0.71660 0.71893 0.72490 0.72624 0.73257 0.73389 0.74020 0.74143 0.74731 0.75243 0.75872 0.76480 0.76526 0.76963 0.77703 0.78358 0.78456 0.79191 0.79827 0.80465 0.81191 0.81423 0.82035 0.82798 0.83124 0.83776 0.84116 0.84352 0.85166 0.85267 0.85741 0.86694 0.87420 0.87738 0.88359 0.88843 0.89098 0.89745 0.90118 0.90552 0.90823 0.91556 0.92258 0.92473 0.92952 0.93348 0.93524 0.93994 0.94506 0.94815 0.95360 0.96419 0.97013 0.97291 0.97701 0.99094 1.00062 1.00223 1.00720 1.01686 1.02509 1.02648 1.03407 1.03676 1.04580 1.04825 1.06152 1.06769 1.07678 1.08452 1.09070 1.09623 1.09867 1.10735 1.10993 1.11802 1.12369 1.13599 1.13615 1.15338 1.16227 1.17771 1.18714 1.19625 1.20351 1.20934 1.21524 1.22292 1.23211 1.24658 1.26102 1.28049 1.28419 1.29178 1.30608 1.30860 1.32154 1.32993 1.33297 1.35058 1.36796 1.37940 1.38092 1.39193 1.40482 1.41308 1.43293 1.43720 1.43982 1.45149 1.45305 1.46394 1.46674 1.47008 1.47892 1.48327 1.48923 1.50004 1.50361 1.50582 1.51376 1.52214 1.52807 1.53559 1.54435 1.55026 1.55555 1.55670 1.55962 1.56730 1.57627 1.58067 1.58771 1.58961 1.60385 1.61202 1.61884 1.62457 1.62866 1.63482 1.64605 1.65001 1.65350 1.66283 1.66849 1.67215 1.68122 1.69350 1.70375 1.70975 1.71127 1.72072 1.72448 1.72770 1.74500 1.75003 1.75318 1.76278 1.77245 1.77474 1.78252 1.78581 1.79978 1.81130 1.81493 1.82356 1.83038 1.83511 1.84497 1.85067 1.86438 1.86990 1.87171 1.88082 1.89633 1.89920 1.90256 1.91255 1.91535 1.92117 1.93130 1.94381 1.94890 1.95552 1.96192 1.96597 1.97407 1.97965 1.98475 1.99471 2.00010 2.00743 2.01944 2.02185 2.02673 2.04295 2.05351 2.05889 2.06907 2.07238 2.07943 2.09020 2.09309 2.09929 2.10672 2.12639 2.13429 2.14740 2.15001 2.16333 2.17292 2.18411 2.20118 2.21675 2.22061 2.23377 2.24207 2.24695 2.25797 2.26931 2.27772 2.29577 2.30575 2.31867 2.32785 2.33171 2.34057 2.36372 2.37327 2.38246 2.39740 2.40666 2.43347 2.44454 2.45341 2.46395 2.47038 2.47617 2.48880 2.49945 2.50706 2.51754 2.52587 2.53600 2.55000 2.56568 2.57260 2.58367 2.60141 2.60483 2.61989 2.62474 2.62800 2.63318 2.64285 2.65476 2.67506 2.68198 2.69360 2.70646 2.70799 2.71410 2.71821 2.72965 2.73571 2.73952 2.74639 2.74890 2.75580 2.76221 2.77120 2.77886 2.78593 2.79174 2.80023 2.81106 2.81453 2.81803 2.82380 2.82721 2.84234 2.85182 2.86212 2.87012 2.87905 2.89273 2.90364 2.90613 2.91892 2.93459 2.94204 2.94625 2.95305 2.95990 2.96746 2.98434 2.99306 2.99331 3.00963 3.03809 3.05047 3.05734 3.06497 3.08336 3.09087 3.09496 3.09899 3.11031 3.12845 3.13527 3.14447 3.15889 3.16170 3.17428 3.17895 3.18557 3.20530 3.22279 3.26180 3.27955 3.29264 3.30348 3.34020 3.36166 3.36420 3.36947 3.38284 3.42010 3.45004 3.46114 3.50460 3.53542 3.54455 3.55942 3.59847 3.62187 3.63627 3.64520 3.67284 3.67904 3.70875 3.76719 3.77819 3.78229 3.79335 3.80889 3.83309 3.85469 3.86497 3.89313 3.91745 3.97396 3.97734 3.99097 4.01743 4.02458 4.05356 4.06338 4.10668 4.11962 4.14005 4.14689 4.16513 4.17157 4.18927 4.24033 4.29241 4.30411 4.50936 4.55670 4.60157 4.82795 4.84276 4.87335 5.10464 5.15271 5.15981 5.28734 5.38211 5.44005 5.64061 5.87517 5.89441 6.34102 6.46164 6.75705 9.74933 9.79848 23.49232 23.53313 23.62108 23.75277 23.78603 23.85769 23.86294 23.89579 23.93299 23.93724 23.95700 23.96188 23.98397 23.99698 24.02694 24.05979 24.07179 24.08301 24.15742 24.17811 24.18049 24.35497 25.79844 25.88190 25.92218 26.07450 26.45982 26.51892 35.88041 49.91519 49.98220 50.02063 66.80631 215.73847 215.79387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.408371 0.522037 -0.161655 0.280639 -0.167076 0.010433 -0.224553 0.477590 0.110036 0.387774 -0.693711 -0.625687 -0.923178 -1.011469 -0.390173 0.232805 0.781765 -0.483081 0.651332 -0.384792 -0.290793 -0.237286 -0.290311 -0.721142 -0.011664 0.300048 -0.121475 -0.171954 -0.123305 0.197377 0.177697 0.147858 0.157964 0.173236 0.142696 0.158508 0.161281 0.167188 0.250930 0.158925 0.156988 0.148039 0.132365 0.151448 0.131077 0.131901 0.124998 0.00000 -0.5723 -4.8232 -0.7614 4.9163 -202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213 -11.2021 2.7954 8.4066 -12.4859 -0.6758 3.3213 41.6448 -153.3820 -3.4186 -33.1422 25.4654 -9.2297 -6.2271 -11.4098 31.7319 26.0668 -14284.5673 -6494.3608 -925.9640 -252.1987 -35.4172 -109.0880 104.9107 -8.0109 2.2636 -3084.9859 -2342.8994 -1120.8773 -78.8047 6.1371 8.5338 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.207317 RMSD=4.399e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.5066957466 4.538603894 0.4417451145 0 -5.1928858572 4.0541681316 1.5220981072 0 4.6207433975 -3.6017577148 -0.3593579921 0 0.9102990289 1.26770028 0.8135959841 0 0.2665569226 1.78732999 -1.2973721011 0 2.4444671576 -2.8615126504 -1.8319315266 0 3.4069505593 2.945613326 2.2994231143 0 -2.2618672793 0.111788707 -0.4873274735 0 -2.5800012569 1.5761248089 -0.455273064 0 -1.3583818071 1.0688507307 0.3156387001 0 -1.7671675285 -0.4956552764 -1.7870075078 0 -3.0842047048 -0.8475100845 0.353635701 0 -3.736981874 2.1368956792 0.2838368204 0 -0.0192168856 1.4312001247 -0.1780573244 0 -3.8037807117 3.4029399742 0.6916157286 0 2.2968948038 1.4742625232 0.4427239212 0 2.9799292253 0.129978995 0.2470109566 0 2.9048684683 2.2997083199 1.4888023199 0 2.4295455023 -0.735758426 -0.7001796562 0 4.1023644974 -0.2663536052 0.9735998856 0 2.9684726496 -1.9996420113 -0.8990584442 0 4.6694149504 -1.5212442239 0.755566847 0 4.0953381052 -2.3778932448 -0.1683796592 0 1.1470967903 -3.3136085616 -1.6520657518 0 0.4584414157 -3.6936010837 -2.8018991361 0 0.5601580658 -3.4361417742 -0.3929752155 0 -0.8319930133 -4.2029849051 -2.6877611705 0 -0.7326995281 -3.9486732142 -0.2949264845 0 -1.4345733231 -4.3321468257 -1.4359444638 0 -2.296782332 2.1283971021 -1.347283384 0 -1.4386234016 0.9990388095 1.3925515046 0 -2.6250268871 -0.8274143974 -2.379435166 0 -1.1957978858 0.2150146318 -2.3824332538 0 -1.1439503951 -1.3717661243 -1.5917953911 0 -3.3822137554 -0.4172176418 1.3122045467 0 -3.9909196118 -1.140524037 -0.1855883035 0 -2.5078194698 -1.7541255526 0.5522875201 0 -4.5902354387 1.5018618402 0.493390772 0 2.3148087106 2.0399074436 -0.493916519 0 1.5680354841 -0.4474804658 -1.289109038 0 4.5393041504 0.3939892728 1.7124086704 0 5.5406101286 -1.851372574 1.3071033652 0 0.9439755342 -3.5845849647 -3.7636980331 0 1.1053236537 -3.1409749283 0.4944871324 0 -1.3690030249 -4.4960613731 -3.5825576346 0 -1.1866874593 -4.0534149659 0.6840391498 0 -2.4398008897 -4.7273108812 -1.3515576568 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5067,4.5386,.4417;-5.1929,4.0542,1.5221;4.6207,-3.6018,-.3594;.9103,1.2677,.8136;.2666,1.7873,-1.2974;2.4445,-2.8615,-1.8319;3.407,2.9456,2.2994;-2.2619,.1118,-.4873;-2.58,1.5761,-.4553;-1.3584,1.0689,.3156;-1.7672,-.4957,-1.787;-3.0842,-.8475,.3536;-3.737,2.1369,.2838;-.0192,1.4312,-.1781;-3.8038,3.4029,.6916;2.2969,1.4743,.4427;2.9799,.13,.247;2.9049,2.2997,1.4888;2.4295,-.7358,-.7002;4.1024,-.2664,.9736;2.9685,-1.9996,-.8991;4.6694,-1.5212,.7556;4.0953,-2.3779,-.1684;1.1471,-3.3136,-1.6521;.4584,-3.6936,-2.8019;.5602,-3.4361,-.393;-.832,-4.203,-2.6878;-.7327,-3.9487,-.2949;-1.4346,-4.3321,-1.4359;-2.2968,2.1284,-1.3473;-1.4386,.999,1.3926;-2.625,-.8274,-2.3794;-1.1958,.215,-2.3824;-1.144,-1.3718,-1.5918;-3.3822,-.4172,1.3122;-3.9909,-1.1405,-.1856;-2.5078,-1.7541,.5523;-4.5902,1.5019,.4934;2.3148,2.0399,-.4939;1.568,-.4475,-1.2891;4.5393,.394,1.7124;5.5406,-1.8514,1.3071;.944,-3.5846,-3.7637;1.1053,-3.141,.4945;-1.369,-4.4961,-3.5826;-1.1867,-4.0534,.684;-2.4398,-4.7273,-1.3516; 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 Cyfluthrin_beta CONF61 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 2998.2146643550 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 -0.0582849707 0.000000 2.935551 0.000000 10.849315 12.588105 0.000000 4.744780 6.746499 6.233365 0.000000 4.276093 6.549312 6.991500 2.267290 0.000000 9.189415 10.835373 2.729948 5.138374 5.161471 0.000000 6.399984 8.705763 7.170110 3.355047 4.913311 7.191466 0.000000 4.529880 5.307638 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3.682084 3.510348 5.293016 5.787691 4.439272 5.202267 6.143336 7.010418 3.296777 7.545109 1.520506 0.000000 5.949286 8.285702 6.417727 2.345048 3.871174 6.154465 1.151688 5.948717 5.864026 4.589839 6.353968 6.860218 6.752231 3.476061 6.845334 1.464675 2.501081 0.000000 7.313643 9.272722 3.623736 2.934872 3.376556 2.408301 4.848240 4.772106 5.522711 4.317047 4.341802 5.614664 6.873608 3.311308 7.610537 2.491589 1.396278 3.772484 0.000000 8.188416 10.264962 3.629106 3.545166 4.907988 4.165871 3.543747 6.540699 7.077458 5.659985 6.490373 7.236634 8.228410 4.603850 8.720686 2.563454 1.394587 2.878212 2.412510 0.000000 8.632722 10.445975 2.363906 4.224309 4.669064 1.373920 5.905768 5.655450 6.615785 5.441765 5.047447 6.287412 7.967014 4.606171 8.808039 3.784100 2.418448 4.918367 1.388307 2.792284 0.000000 9.397702 11.355077 2.360924 4.681082 5.877617 3.666314 4.891843 7.228711 7.975830 6.575444 6.996150 7.793208 9.179980 5.618883 9.800343 3.834030 2.416512 4.272112 2.784457 1.394215 2.420714 0.000000 9.581077 11.423670 1.345499 4.939545 5.769166 2.393046 5.907931 6.834786 7.763808 6.469728 6.366455 7.359375 9.051688 5.607036 9.826174 4.294991 2.775988 5.103276 2.398809 2.400576 1.395275 1.384590 0.000000 8.910190 10.225206 3.717572 5.208066 5.188519 1.385609 7.739448 4.971016 6.263630 5.418047 4.056107 5.292296 7.570333 5.103548 8.666952 5.351064 4.338671 6.668144 3.032503 4.991342 2.368742 4.627741 3.430600 0.000000 9.331799 10.519619 4.826925 6.155525 5.686917 2.361675 8.876732 5.219034 6.519877 5.975018 4.026189 5.532448 7.817802 5.777222 8.985103 6.372935 5.502138 7.766266 4.129323 6.267264 3.576389 5.925116 4.679052 1.393111 0.000000 8.584807 9.636896 4.064100 4.868731 5.309312 2.439552 7.488660 4.534373 5.915006 4.947513 4.000779 4.532088 7.069811 4.906412 8.184946 5.275104 4.356844 6.476012 3.298644 4.945939 2.849497 4.676748 3.697003 1.394568 2.424778 0.000000 9.434713 10.243089 5.959469 6.724841 6.246909 3.642415 9.692425 5.050121 6.437208 6.090135 3.928130 5.057842 7.580464 6.221194 8.837522 7.198681 6.474428 8.584453 5.158466 7.297295 4.743176 7.022374 5.827249 2.404257 1.392020 2.791447 0.000000 8.701932 9.340252 5.365059 5.580217 5.908058 3.693060 8.449766 4.343124 5.827661 5.093114 3.901251 3.945557 6.811375 5.428237 8.028139 6.255462 5.541905 7.446869 4.526240 6.208581 4.226390 6.014881 5.078712 2.403907 2.787255 1.394196 2.408359 0.000000 9.130465 9.654284 6.193494 6.474345 6.353034 4.167316 9.505741 4.618750 6.097655 5.678435 3.866850 4.250479 7.078647 6.066439 8.364880 7.153156 6.498518 8.447864 5.329801 7.279716 5.011551 7.068420 6.000479 2.783729 2.420140 2.422718 1.395289 1.393413 0.000000 3.008951 4.508809 9.036749 3.961763 2.586412 6.900256 6.819009 2.192590 1.086692 2.183700 2.712840 3.516985 2.175960 2.653390 2.837713 4.973318 5.863372 5.927048 5.564198 7.215983 6.705559 8.140624 7.909214 6.447373 6.603244 6.327472 6.635427 6.362750 6.518427 0.000000 3.817503 4.842012 7.807204 2.434092 3.280965 6.354490 5.300109 2.235819 2.247271 1.082152 3.528689 2.682727 2.793997 2.160623 3.444419 3.883569 4.646626 4.535077 4.727766 5.699060 5.802246 6.638201 6.668201 5.878314 6.573670 5.182090 6.639127 5.275013 6.035060 3.085220 0.000000 6.063597 6.756161 8.017411 5.204179 4.045863 5.489725 8.515410 2.143376 3.079193 3.530387 1.094055 2.771448 4.137221 4.091167 5.358798 6.122713 6.263414 7.437869 5.327007 7.537601 5.903632 7.969851 7.242655 4.575931 4.230990 4.571311 3.834646 4.203372 3.819752 3.148000 4.355613 0.000000 5.328026 6.779467 7.245187 3.969684 2.405829 4.797875 7.110643 2.176829 2.735432 2.834618 1.089058 3.490145 4.154544 2.778979 5.139477 4.665418 4.935373 6.012310 4.108170 6.290087 4.944315 6.874763 6.294547 4.298113 4.264943 4.513565 4.443456 4.680645 4.650756 2.438183 3.863181 1.769001 0.000000 6.397252 7.451911 6.302655 4.119785 3.472190 3.892782 7.381873 2.161139 3.470445 3.104979 1.092739 2.797165 4.748949 3.334711 5.923384 4.906991 4.758448 6.273973 3.737560 5.943653 4.217361 6.271178 5.521644 3.003878 3.069679 2.933053 3.051927 2.914009 2.978692 3.693230 3.822810 1.763599 1.773604 0.000000 5.107289 4.828652 8.773981 4.638235 4.998345 7.057647 7.640418 2.184797 2.782254 2.701377 3.495660 1.092161 2.776130 4.116707 3.893129 6.048634 6.473865 6.851297 6.158547 7.493752 6.908326 8.146008 7.870842 6.139270 6.512386 5.250127 6.069216 4.698295 5.164523 3.838123 2.406196 3.790752 4.339410 3.788694 0.000000 5.903301 5.598727 8.958159 5.551564 5.285310 6.861957 8.809102 2.156144 3.073044 3.473157 2.815222 1.094875 3.320591 4.731622 4.631152 6.838750 7.098877 7.886107 6.453760 8.222478 7.048423 8.719640 8.180400 5.768194 5.758481 5.101488 5.061458 4.302750 4.276067 3.860762 3.685440 2.603203 3.804776 3.183728 1.771180 0.000000 6.293700 6.471970 7.420327 4.569819 4.864187 5.606777 7.754001 2.150099 3.480080 3.057189 2.757646 1.092536 4.089371 4.107657 5.319234 5.789626 5.810200 6.826992 5.194547 6.788630 5.670667 7.183888 6.671592 4.544180 4.879635 3.624250 4.393543 2.947009 3.427990 4.327458 3.070690 3.076935 3.769814 2.569714 1.769000 1.766509 0.000000 3.683152 2.817036 10.564859 5.514820 5.184280 8.598442 8.324732 2.883645 2.224077 3.265574 4.142463 2.794138 1.084077 4.620611 2.066858 6.887372 7.697412 7.602893 7.463838 8.883607 8.445917 9.744179 9.535703 7.791580 7.958700 7.189998 7.535874 6.723865 6.907691 3.006752 3.315717 4.188162 4.631257 4.947991 2.410941 2.793277 3.865408 0.000000 5.510522 8.030382 6.096214 2.068463 2.214649 5.082422 3.133021 4.966251 4.916884 3.884670 4.976313 6.181009 6.102334 2.432687 6.379693 1.094336 2.153877 2.084908 2.785683 3.266160 4.112101 4.448278 4.774225 5.600446 6.453371 5.751183 7.327279 6.722351 7.453077 4.690718 4.327866 6.014872 4.384186 4.980750 6.461857 7.069117 6.224707 6.995992 0.000000 6.667858 8.595219 4.486973 2.792101 2.586173 2.624946 5.269939 3.952694 4.690039 3.665841 3.372507 4.949947 6.107075 2.698749 6.899668 2.687671 2.164848 4.129281 1.082655 3.402276 2.126633 3.866810 3.371911 2.919523 3.749271 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5.090389 7.935035 8.113511 5.502464 9.319729 8.868253 2.492683 4.957907 0.000000 8.696201 9.082118 5.917679 5.720874 6.336577 4.575590 8.526275 4.458367 5.910252 5.138366 4.370433 3.739995 6.707019 5.673376 7.902307 6.538256 5.920513 7.599385 5.099024 6.511509 4.897911 6.380513 5.606584 3.383969 3.871393 2.143001 3.393703 1.084182 2.152550 6.601014 5.108106 4.675551 5.255742 3.517455 4.293816 4.135807 2.655086 6.517790 7.125772 4.948189 7.322836 7.105894 4.953977 2.474225 4.293370 0.000000 9.438092 9.641149 7.218214 7.200779 7.054634 5.250527 10.314452 4.918886 6.368382 6.127357 4.306851 4.286700 7.174575 6.720386 8.493290 8.007200 7.451319 9.274273 6.329875 8.252662 6.074072 8.078353 7.044694 3.867130 3.401743 3.403785 2.155320 2.153356 1.083401 6.857201 6.428341 4.037330 5.199695 3.605083 5.153705 4.078050 3.531159 6.843303 8.314872 5.863753 9.182783 8.889683 4.309778 4.300262 2.485447 2.483563 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9433,1.2886,.7613;6.6819,-.4945,-.7927;-5.8265,.8855,-.4858;.3424,1.7596,-.2982;.801,.8802,1.7407;-4.0295,-.6936,.8293;-.0099,5.0731,-.6888;1.5615,-1.6323,.0185;2.8011,-.9295,.4833;1.7198,-.1202,-.2376;.5765,-2.132,1.0591;1.6197,-2.5009,-1.2248;4.1266,-1.1201,-.1541;.9439,.8601,.5404;5.1153,-.2316,-.0717;-.5538,2.7198,.3164;-1.995,2.287,.0982;-.2375,4.0314,-.2537;-2.3631,1.0258,.5708;-2.9374,3.0806,-.5552;-3.6479,.5418,.3647;-4.239,2.6149,-.7364;-4.5802,1.3512,-.2852;-3.3975,-1.8131,.3124;-3.367,-2.9404,1.1305;-2.8579,-1.847,-.9731;-2.7904,-4.1143,.6539;-2.2845,-3.0303,-1.4364;-2.2456,-4.1658,-.6296;2.8333,-.7077,1.5466;1.9084,.166,-1.2641;.8527,-3.1473,1.3588;.5647,-1.5049,1.9495;-.4342,-2.1747,.6459;2.2869,-2.0969,-1.9893;1.9659,-3.507,-.9668;.6215,-2.5939,-1.6592;4.3246,-2.0341,-.7023;-.333,2.7495,1.3878;-1.656,.3955,1.0952;-2.6659,4.0604,-.9282;-4.988,3.2124,-1.2405;-3.7948,-2.8791,2.1234;-2.8897,-.9663,-1.6018;-2.7641,-4.9906,1.2913;-1.8731,-3.0609,-2.439;-1.7961,-5.0808,-.9961; 0.2090977 0.0859122 0.0651988 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1309 RedAO= T EigKep= 1.30D-06 NBF= 1309 NBsUse= 1302 1.00D-06 EigRej= 9.97D-07 NBFU= 1302 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= 1424 1424 1424 1424 1424 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.21233281546 -2150.30337657228 -0.091043756822 -2150.30292486378 0.000451708506 -2150.30402915771 -0.001104293934 -2150.30407915557 -0.000049997856 -2150.30408689051 -0.000007734945 -2150.30408932874 -0.000002438228 -2150.30408956448 -0.000000235745 -2150.30408959395 -0.000000029468 -2150.30408959642 -0.000000002467 -2150.30408959595 0.000000000472 -2150.30408959649 -0.000000000546 -2150.30408960 12 2.142663510892e+03 -1.105164128383e+04 3.760517303957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.60684 0.61215 0.61438 0.61656 0.61717 0.62416 0.62525 0.62970 0.63127 0.63294 0.64063 0.64095 0.64480 0.64606 0.64795 0.65148 0.65433 0.66046 0.66494 0.66844 0.67166 0.67408 0.67831 0.68217 0.68679 0.69112 0.69413 0.69566 0.70108 0.70432 0.70795 0.71367 0.71706 0.71784 0.72543 0.72719 0.73079 0.73712 0.73919 0.74185 0.74751 0.74998 0.75305 0.75702 0.75969 0.76157 0.76857 0.77738 0.77817 0.78145 0.78327 0.79170 0.79417 0.79720 0.79814 0.80328 0.81060 0.81622 0.81702 0.82024 0.82248 0.82516 0.82729 0.83279 0.84008 0.84391 0.84674 0.85413 0.85817 0.86229 0.86859 0.87308 0.87559 0.88074 0.88599 0.88848 0.89275 0.89848 0.90411 0.90777 0.91036 0.91548 0.92283 0.92744 0.93620 0.94103 0.94434 0.94942 0.95493 0.95647 0.95922 0.97178 0.97806 0.98161 0.98754 0.98808 0.99662 1.00209 1.00707 1.01253 1.01968 1.02170 1.02845 1.03088 1.03811 1.04827 1.05067 1.05500 1.05918 1.06643 1.06746 1.07321 1.08207 1.08398 1.08516 1.09002 1.09357 1.09714 1.10112 1.10709 1.11518 1.11789 1.12197 1.12247 1.12797 1.12962 1.13576 1.13800 1.14117 1.14173 1.14904 1.15183 1.15250 1.15895 1.15956 1.16646 1.16944 1.16985 1.17217 1.17791 1.18109 1.18663 1.19147 1.19311 1.19380 1.19613 1.20295 1.20327 1.21189 1.21677 1.21890 1.22243 1.22767 1.22991 1.23165 1.23288 1.23616 1.24040 1.24544 1.24919 1.25108 1.25472 1.25780 1.26228 1.26950 1.27240 1.27863 1.27990 1.28232 1.28651 1.28922 1.29234 1.29336 1.30399 1.30917 1.31124 1.31254 1.31865 1.32210 1.32327 1.32789 1.32987 1.33359 1.33744 1.33883 1.34209 1.34425 1.34819 1.35242 1.35757 1.36100 1.36430 1.36848 1.37301 1.37588 1.37707 1.37945 1.38441 1.38831 1.39176 1.39548 1.40090 1.40133 1.40355 1.40696 1.41117 1.41571 1.41762 1.42586 1.42796 1.43265 1.43507 1.44039 1.44480 1.45165 1.45230 1.45474 1.45951 1.46640 1.47118 1.47172 1.48040 1.48510 1.48807 1.49139 1.49742 1.49945 1.50244 1.51209 1.51466 1.51523 1.51613 1.52306 1.52461 1.53585 1.53929 1.54427 1.54833 1.55136 1.55741 1.56186 1.56981 1.57348 1.57582 1.58330 1.58740 1.59077 1.59854 1.60438 1.60565 1.61292 1.61727 1.61822 1.62676 1.63461 1.63832 1.64256 1.64717 1.65382 1.65548 1.66188 1.67148 1.68032 1.68541 1.68752 1.69322 1.70139 1.71034 1.71574 1.72338 1.74216 1.74254 1.75389 1.75625 1.76141 1.76455 1.77320 1.78013 1.78631 1.78851 1.79409 1.79659 1.80552 1.81373 1.82518 1.82889 1.83522 1.85199 1.85483 1.86540 1.87389 1.88417 1.88949 1.89269 1.90272 1.90584 1.91423 1.92116 1.92337 1.93506 1.94056 1.95110 1.95521 1.96189 1.96834 1.97004 1.97266 1.97484 1.98351 1.98770 1.99975 2.00657 2.01640 2.02079 2.02877 2.03278 2.03762 2.04485 2.05023 2.06205 2.06655 2.06834 2.07030 2.07777 2.08550 2.08866 2.09728 2.10543 2.10957 2.11667 2.12456 2.12905 2.13394 2.13980 2.14454 2.15333 2.16595 2.17064 2.17236 2.17651 2.18244 2.18660 2.19721 2.20150 2.20644 2.21547 2.22208 2.22858 2.23405 2.24020 2.24854 2.26572 2.28112 2.28768 2.29465 2.30113 2.30858 2.32807 2.32910 2.33912 2.34551 2.36728 2.37552 2.37957 2.38575 2.38608 2.39098 2.39933 2.40515 2.40864 2.41418 2.42022 2.42389 2.44054 2.44224 2.45371 2.46318 2.47620 2.47839 2.48801 2.49211 2.49559 2.50178 2.51193 2.53549 2.54883 2.55815 2.56254 2.57509 2.58618 2.60586 2.61533 2.62210 2.63555 2.64638 2.64941 2.66506 2.67043 2.69411 2.70885 2.73041 2.73889 2.74036 2.75430 2.76153 2.76422 2.77520 2.77747 2.78202 2.79204 2.79735 2.80122 2.80643 2.80750 2.81681 2.82187 2.82466 2.82848 2.82933 2.83365 2.84111 2.84912 2.85041 2.85373 2.86770 2.87498 2.87760 2.88604 2.89234 2.89505 2.90124 2.90280 2.90845 2.91782 2.92329 2.93146 2.93323 2.93677 2.94110 2.94724 2.95760 2.96194 2.96858 2.97746 2.98150 2.98566 2.98951 2.99966 3.00629 3.01833 3.01990 3.02444 3.03140 3.03948 3.04358 3.04766 3.05397 3.05655 3.06786 3.07199 3.07505 3.08254 3.09610 3.10134 3.10514 3.10970 3.11195 3.11297 3.12299 3.12906 3.13529 3.14412 3.14691 3.16012 3.16391 3.17211 3.17670 3.18203 3.18671 3.19134 3.20141 3.20697 3.21436 3.22380 3.22932 3.23044 3.23703 3.24018 3.25075 3.25555 3.25864 3.26207 3.26640 3.27477 3.28808 3.29064 3.29426 3.29927 3.30695 3.31281 3.31645 3.32667 3.33162 3.33800 3.34514 3.35448 3.36081 3.36461 3.37216 3.37719 3.38851 3.39373 3.39533 3.40285 3.41007 3.41135 3.41700 3.42371 3.43325 3.43664 3.44230 3.45087 3.46458 3.46885 3.48085 3.48746 3.49124 3.49863 3.50805 3.51347 3.52021 3.53180 3.53546 3.53795 3.55038 3.55389 3.56249 3.56786 3.57683 3.58338 3.59146 3.59824 3.60659 3.61656 3.62604 3.64122 3.65027 3.65560 3.65808 3.66169 3.67076 3.67192 3.68181 3.68443 3.69533 3.69823 3.70598 3.70803 3.71244 3.72303 3.73051 3.73825 3.74494 3.75487 3.76321 3.76431 3.77785 3.78669 3.79574 3.79875 3.81204 3.82063 3.82163 3.83644 3.84118 3.85254 3.85669 3.87375 3.88735 3.89979 3.91212 3.91732 3.93116 3.94588 3.95185 3.97543 3.98763 3.99599 4.00169 4.02256 4.03487 4.04086 4.05504 4.06042 4.10131 4.11407 4.12292 4.13485 4.14680 4.16209 4.16506 4.17388 4.18489 4.18543 4.18963 4.19179 4.20473 4.20683 4.21965 4.23161 4.23645 4.24143 4.26432 4.26881 4.28731 4.29506 4.30500 4.31893 4.32260 4.32493 4.33021 4.33266 4.33780 4.34445 4.34757 4.35422 4.36075 4.36492 4.37508 4.38106 4.38434 4.39185 4.39489 4.40879 4.41445 4.41944 4.42584 4.42988 4.43796 4.45019 4.45862 4.46964 4.47758 4.48389 4.48548 4.49518 4.50286 4.50785 4.51173 4.52376 4.53047 4.54407 4.54797 4.55724 4.55992 4.56886 4.57057 4.57914 4.58956 4.59590 4.61092 4.62057 4.62472 4.63508 4.65675 4.65992 4.67027 4.67667 4.70323 4.70953 4.72120 4.72894 4.73702 4.74045 4.76210 4.77161 4.77871 4.78763 4.79627 4.80287 4.80574 4.82370 4.84697 4.86290 4.89242 4.91762 4.94140 4.95086 4.95965 4.97084 4.99597 5.00793 5.05828 5.07092 5.09556 5.12442 5.14012 5.15834 5.16610 5.17726 5.18364 5.19790 5.19876 5.22096 5.23782 5.25524 5.25976 5.26808 5.28013 5.29042 5.30743 5.32140 5.32708 5.36394 5.37509 5.37869 5.42017 5.43741 5.45395 5.48295 5.48594 5.50458 5.51522 5.55209 5.57005 5.58071 5.60611 5.61198 5.61570 5.65963 5.68714 5.69830 5.72141 5.72804 5.74267 5.76184 5.78178 5.80110 5.80750 5.81837 5.82573 5.84256 5.85231 5.87682 5.89054 5.90881 5.91996 5.92602 5.93789 5.95370 5.97729 5.97926 5.99240 5.99682 5.99995 6.07976 6.14258 6.19484 6.25166 6.26751 6.35782 6.45139 6.47804 6.49554 6.52289 6.61745 6.62286 6.65910 6.67444 6.73266 6.75390 6.76721 6.79921 6.89383 6.92560 6.93407 6.94491 7.02577 7.03313 7.07142 7.09664 7.10016 7.10548 7.11945 7.13300 7.14011 7.16029 7.16671 7.16838 7.17485 7.19748 7.20084 7.20877 7.24122 7.25344 7.26186 7.27088 7.27776 7.29104 7.29204 7.29808 7.30623 7.31361 7.32044 7.34042 7.34969 7.35810 7.36290 7.37846 7.38848 7.40050 7.41414 7.42434 7.43734 7.44123 7.45050 7.46078 7.46428 7.47450 7.48506 7.49761 7.51625 7.53345 7.55300 7.55789 7.57148 7.58358 7.59605 7.60077 7.61423 7.61817 7.65060 7.66698 7.67171 7.67996 7.70425 7.71332 7.72469 7.73605 7.75451 7.78598 7.81163 7.84426 7.84846 7.84980 7.88043 7.89180 7.90256 7.94044 7.94797 7.95132 7.95598 7.96076 7.96987 7.97773 8.02120 8.02514 8.04593 8.06465 8.09728 8.11620 8.13000 8.13990 8.16026 8.18555 8.21389 8.24883 8.26908 8.27854 8.28736 8.29046 8.29527 8.32277 8.34704 8.36830 8.42194 8.45315 8.45723 8.50438 8.52817 8.56030 8.60618 8.67143 8.69519 8.73476 8.82382 8.95927 9.02676 9.36705 9.38101 10.00717 10.05253 10.19914 10.20946 10.88857 10.91225 11.16926 14.42066 14.44220 14.46381 14.46596 14.48158 14.49790 14.59819 14.64689 14.69351 14.80151 14.94631 15.03722 15.08812 15.12452 15.20913 19.33143 19.35815 19.39194 19.48915 19.75130 24.00813 24.01599 24.05781 24.32714 24.44838 24.55657 24.61159 24.63779 24.75626 24.95206 24.96105 24.96837 24.97880 25.16253 25.25174 25.35971 25.37074 25.39522 25.41296 25.68758 25.78699 25.79469 25.88312 26.06507 26.57509 26.69132 27.71633 28.22823 37.02097 50.23689 50.30051 50.50699 67.02951 216.02316 216.06678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263125 -0.311001 -0.540694 -0.508209 -0.700919 -0.798564 -1.042939 0.461568 0.208327 0.041049 -0.668051 -0.621352 -0.049504 0.420466 -0.000421 0.659927 0.453715 0.545685 -0.468374 -0.135725 0.687724 -0.224658 0.205473 0.514733 -0.078948 -0.506890 -0.072509 0.050861 -0.335314 0.149065 0.119439 0.143942 0.180733 0.398585 0.159642 0.157746 0.184490 0.157070 0.209815 0.200757 0.158273 0.153204 0.143958 0.165496 0.134213 0.129634 0.131607 -0.00000 -0.6668 -4.8169 -0.7107 4.9145 -199.7796 -188.5370 -181.8848 -11.9010 -0.7003 3.3370 -9.7125 1.5301 8.1824 -11.9010 -0.7003 3.3370 34.9412 -153.0764 -2.8575 -31.0897 25.5890 -7.5383 -5.9865 -10.6862 31.9342 24.8179 -14159.0390 -6508.1670 -923.6395 -236.8963 -31.0779 -105.4999 107.6196 -7.7079 2.8702 -3079.0835 -2333.9107 -1121.1905 -76.2313 6.1406 8.2372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2024-10-09T00:00:00.000 0 Single Point Cyfluthrin_beta CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3040896 RMSD=5.089e-09 Dipole=-1.1729482,-1.4649564,-0.4653454 Quadrupole=6.35573,-8.9012959,2.5455659,4.900314,-0.2693465,-6.5419864 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.5066957466 4.538603894 0.4417451145 0 -5.1928858572 4.0541681316 1.5220981072 0 4.6207433975 -3.6017577148 -0.3593579921 0 0.9102990289 1.26770028 0.8135959841 0 0.2665569226 1.78732999 -1.2973721011 0 2.4444671576 -2.8615126504 -1.8319315266 0 3.4069505593 2.945613326 2.2994231143 0 -2.2618672793 0.111788707 -0.4873274735 0 -2.5800012569 1.5761248089 -0.455273064 0 -1.3583818071 1.0688507307 0.3156387001 0 -1.7671675285 -0.4956552764 -1.7870075078 0 -3.0842047048 -0.8475100845 0.353635701 0 -3.736981874 2.1368956792 0.2838368204 0 -0.0192168856 1.4312001247 -0.1780573244 0 -3.8037807117 3.4029399742 0.6916157286 0 2.2968948038 1.4742625232 0.4427239212 0 2.9799292253 0.129978995 0.2470109566 0 2.9048684683 2.2997083199 1.4888023199 0 2.4295455023 -0.735758426 -0.7001796562 0 4.1023644974 -0.2663536052 0.9735998856 0 2.9684726496 -1.9996420113 -0.8990584442 0 4.6694149504 -1.5212442239 0.755566847 0 4.0953381052 -2.3778932448 -0.1683796592 0 1.1470967903 -3.3136085616 -1.6520657518 0 0.4584414157 -3.6936010837 -2.8018991361 0 0.5601580658 -3.4361417742 -0.3929752155 0 -0.8319930133 -4.2029849051 -2.6877611705 0 -0.7326995281 -3.9486732142 -0.2949264845 0 -1.4345733231 -4.3321468257 -1.4359444638 0 -2.296782332 2.1283971021 -1.347283384 0 -1.4386234016 0.9990388095 1.3925515046 0 -2.6250268871 -0.8274143974 -2.379435166 0 -1.1957978858 0.2150146318 -2.3824332538 0 -1.1439503951 -1.3717661243 -1.5917953911 0 -3.3822137554 -0.4172176418 1.3122045467 0 -3.9909196118 -1.140524037 -0.1855883035 0 -2.5078194698 -1.7541255526 0.5522875201 0 -4.5902354387 1.5018618402 0.493390772 0 2.3148087106 2.0399074436 -0.493916519 0 1.5680354841 -0.4474804658 -1.289109038 0 4.5393041504 0.3939892728 1.7124086704 0 5.5406101286 -1.851372574 1.3071033652 0 0.9439755342 -3.5845849647 -3.7636980331 0 1.1053236537 -3.1409749283 0.4944871324 0 -1.3690030249 -4.4960613731 -3.5825576346 0 -1.1866874593 -4.0534149659 0.6840391498 0 -2.4398008897 -4.7273108812 -1.3515576568