Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-beta CONF8 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8527,-.3322,2.0378;-5.0104,.3743,-.5081;1.8774,-1.7593,-.9228;1.2482,-1.6481,1.22;2.0146,3.2521,-.4857;4.6692,-2.1094,-2.6387;-1.275,-3.1362,-.0039;-1.6062,-1.7089,.3277;-.3814,-2.0164,-.505;-.8244,-4.0343,1.1207;-2.0722,-3.8603,-1.0609;-2.7305,-1.0151,-.3162;.9591,-1.7893,.061;-3.72,-.4061,.3232;3.2196,-1.5121,-.5482;3.4784,-.0731,-.151;4.0142,-1.8526,-1.7309;2.61,.9322,-.5433;4.6116,.2236,.5966;2.8602,2.2373,-.1386;4.8718,1.5381,.9494;3.9919,2.5514,.5966;.6684,3.0861,-.2964;.1536,2.3924,.7931;-.1788,3.684,-1.2184;-1.2215,2.2959,.9458;-1.5524,3.5867,-1.046;-2.0812,2.8882,.0305;-1.4037,-1.4248,1.3546;-.457,-1.8171,-1.5683;-1.6875,-4.5611,1.5319;-.3526,-3.4963,1.9402;-.1221,-4.788,.7594;-1.5089,-4.7172,-1.4345;-2.3165,-3.233,-1.9174;-3.0082,-4.2359,-.6433;-2.7662,-1.0004,-1.3992;3.5347,-2.1808,.2609;1.7361,.7173,-1.1461;5.2859,-.5664,.904;5.7551,1.7756,1.5274;4.1776,3.5751,.8957;.8085,1.9333,1.5232;.2349,4.2233,-2.0615;-1.6185,1.757,1.7963;-2.2111,4.0548,-1.7662;-3.1526,2.8114,.1585; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499850/Gau-2980561.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499850/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-beta CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7213 1.722 1.3462 1.4153 1.2028 1.3657 1.3695 1.1485 1.5023 1.5177 1.5081 1.509 1.5126 1.4698 1.0845 1.4727 1.0844 1.0916 1.0879 1.0917 1.0914 1.0895 1.0916 1.3262 1.0836 1.5151 1.4649 1.0959 1.3851 1.3897 1.3891 1.0832 1.3856 1.0831 1.3857 1.3875 1.082 1.0826 1.3904 1.3875 1.3869 1.0829 1.3878 1.083 1.3884 1.0823 1.3879 1.0825 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.2205 118.9096 117.8433 119.6073 120.6447 115.7116 113.2283 121.3628 114.6267 118.3069 115.0472 115.721 121.5147 114.7274 119.6077 116.4889 114.3263 109.3928 113.3757 110.8903 107.3271 107.4677 108.1611 110.112 113.1282 110.4976 107.3789 107.6638 107.8568 125.1888 117.9924 116.8174 122.5207 110.0872 127.3919 113.8033 123.8868 122.3064 113.4062 105.0786 111.1921 109.8633 109.6858 107.3539 120.5329 118.8895 120.5711 119.1114 121.2927 119.5908 119.513 120.3016 120.1852 120.8342 118.1715 120.9716 120.5968 119.8314 119.5524 119.1613 120.0686 120.7683 122.1904 117.1358 120.6352 119.2146 121.0558 119.7288 119.4478 119.9111 120.6408 120.7731 119.0014 120.2237 120.5758 119.3039 120.1181 119.3496 120.3295 120.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 34 34 -1 -2 181.7752 estimate D2E/DX2|estimate D2E/DX2 179.1446 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -1.8257 178.3179 -73.2219 166.7735 50.9391 48.4692 -133.2471 36.1529 -146.0935 -141.7942 5.1883 2.6124 149.595 1.5222 146.0458 -141.045 3.4786 93.156 -26.588 -148.4869 163.1499 43.4059 -78.493 -53.4309 -173.1749 64.9262 159.6383 39.4867 -81.5541 90.894 -29.2576 -150.2984 -54.4205 -174.5721 64.3871 136.7617 -7.5847 -5.9687 -150.3152 125.7022 -53.847 -163.43 17.0208 -20.9439 159.5069 126.8226 -53.0249 -162.9047 17.2478 -17.8311 162.3214 -0.1891 -179.4651 179.3648 0.0888 -19.614 161.3125 97.6302 -81.4433 -144.5898 36.3368 178.638 -0.5405 -2.3042 178.5174 179.0122 -1.1466 -0.0609 179.7803 -178.8631 2.9015 0.3296 -177.9059 1.8962 -179.7124 -177.9452 0.4462 -179.3877 1.0985 -1.1064 179.3797 -1.3167 178.1937 -179.7125 -0.2022 178.0782 -1.5853 0.4017 -179.2618 -177.7238 2.0765 0.0667 179.8671 -0.3478 -179.8615 179.3202 -0.1935 -0.5984 179.9367 179.6028 0.1378 -0.1734 -179.7824 179.3343 -0.2747 0.6511 -179.7399 -179.8883 -0.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 774 A 746 A 1194 774 2888.4480590652 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.29D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.86D-07 NBFU= 744 Berny optimization. local minimum Step number 55 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00180 0.00292 0.00400 0.00544 0.00864 0.01452 0.01820 0.01937 0.01988 0.02037 0.02046 0.02170 0.02200 0.02226 0.02228 0.02246 0.02249 0.02254 0.02261 0.02264 0.02266 0.02278 0.02290 0.02324 0.02427 0.02461 0.02492 0.02708 0.02962 0.03049 0.03657 0.04236 0.04722 0.05054 0.05470 0.05548 0.05864 0.05929 0.05956 0.06387 0.07384 0.07772 0.08498 0.09479 0.09988 0.10470 0.12075 0.12970 0.14805 0.15173 0.15186 0.15515 0.15718 0.15878 0.15955 0.15989 0.15992 0.16002 0.16042 0.16055 0.16077 0.16111 0.16155 0.16463 0.17099 0.17993 0.19446 0.19818 0.21392 0.21589 0.21857 0.22070 0.22379 0.23136 0.23460 0.23473 0.23802 0.24117 0.24622 0.25402 0.25767 0.26796 0.27033 0.28088 0.28921 0.31165 0.31494 0.31628 0.32095 0.33373 0.33496 0.34082 0.34341 0.34620 0.34642 0.34741 0.34864 0.34906 0.35090 0.35387 0.35507 0.35575 0.35608 0.35647 0.35668 0.35690 0.35713 0.35736 0.35764 0.35864 0.36231 0.36304 0.36761 0.38414 0.40841 0.42714 0.43224 0.43364 0.44352 0.44929 0.45827 0.47637 0.47784 0.47879 0.48226 0.48512 0.49670 0.50894 0.52493 0.57015 0.63206 1.00930 1.35484 1.57171 -5.14102465e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30709 3.31129 2.58169 2.72381 2.28733 2.61295 2.62964 2.17677 2.86260 2.89741 2.86413 2.86626 2.88993 2.78156 2.04772 2.78489 2.04576 2.06812 2.05946 2.06904 2.06770 2.06209 2.06875 2.51505 2.04869 2.88041 2.77520 2.06673 2.62970 2.63680 2.63324 2.04494 2.63358 2.04900 2.63104 2.63293 2.04853 2.04755 2.63532 2.62800 2.63143 2.04751 2.63707 2.04800 2.63817 2.04679 2.63556 2.04935 2.04763 2.03012 2.07336 2.04894 2.09467 2.09483 2.02330 1.98010 2.13186 1.99159 2.07171 1.98779 2.02357 2.11569 2.01232 2.07660 2.04557 1.99277 1.90765 1.96569 1.92597 1.88760 1.88304 1.89175 1.91687 1.97054 1.91969 1.88235 1.88398 1.88801 2.19210 2.05914 2.03193 2.13710 1.92012 2.22593 1.98333 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0.00002 -0.00009 0.00003 0.00003 -0.00001 0.00003 -0.00005 -0.00007 0.00002 0.00003 0.00004 -0.00007 0.00004 0.00002 -0.00003 0.00004 -0.00000 -0.00003 0.00006 -0.00002 0.00005 0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00005 0.00003 0.00003 -0.00002 -0.00010 0.00011 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00016 0.00006 0.00013 0.00008 -0.00011 -0.00015 -0.00016 0.00011 0.00012 0.00002 0.00011 0.00005 0.00016 0.00002 0.00013 0.00011 0.00014 0.00003 0.00005 -0.00009 -0.00016 -0.00010 -0.00013 -0.00020 -0.00013 -0.00006 -0.00013 -0.00007 -0.00008 -0.00010 -0.00007 -0.00008 -0.00010 -0.00007 -0.00015 -0.00017 -0.00014 -0.00017 -0.00013 -0.00005 -0.00000 -0.00012 -0.00017 -0.00008 -0.00013 -0.00024 -0.00028 0.00020 0.00014 0.00025 0.00018 0.00019 0.00013 -0.00004 0.00001 0.00001 0.00006 -0.00001 -0.00000 0.00005 0.00007 0.00006 0.00007 0.00006 0.00005 0.00005 0.00003 0.00004 0.00001 0.00006 0.00002 -0.00011 -0.00012 -0.00010 -0.00011 -0.00009 -0.00006 -0.00006 -0.00002 0.00008 0.00006 0.00009 0.00007 0.00002 0.00004 -0.00002 0.00001 0.00022 -0.00001 0.00012 -0.00011 -0.00022 -0.00013 -0.00013 -0.00004 0.00000 -0.00004 0.00023 0.00019 0.00002 0.00006 -0.00008 -0.00004 -0.00011 -0.00029 -0.00007 -0.00025 0.00011 0.00028 0.00006 0.00024 3.30716 3.31136 2.58171 2.72379 2.28736 2.61301 2.62967 2.17677 2.86263 2.89741 2.86417 2.86625 2.88994 2.78153 2.04772 2.78486 2.04578 2.06810 2.05945 2.06904 2.06768 2.06211 2.06874 2.51505 2.04868 2.88043 2.77520 2.06672 2.62969 2.63681 2.63327 2.04494 2.63354 2.04899 2.63101 2.63295 2.04853 2.04755 2.63531 2.62797 2.63141 2.04753 2.63707 2.04800 2.63818 2.04678 2.63554 2.04935 2.04764 2.03006 2.07329 2.04885 2.09469 2.09485 2.02329 1.98014 2.13195 1.99158 2.07174 1.98770 2.02355 2.11576 2.01228 2.07661 2.04553 1.99277 1.90767 1.96571 1.92587 1.88763 1.88307 1.89174 1.91691 1.97050 1.91962 1.88237 1.88400 1.88805 2.19203 2.05918 2.03195 2.13706 1.92016 2.22593 1.98329 2.16834 2.13155 1.96986 1.83603 1.91549 1.94007 1.91540 1.88389 2.09266 2.08297 2.10747 2.07779 2.10762 2.09761 2.08316 2.09816 2.10186 2.12154 2.04847 2.11227 2.10491 2.09156 2.08650 2.08021 2.08317 2.11973 2.11464 2.05119 2.11606 2.07747 2.09520 2.11051 2.07942 2.08334 2.12042 2.10354 2.08065 2.09894 2.10126 2.08469 2.09722 2.08858 2.09585 2.09875 3.17250 3.13168 -0.03831 3.11145 -1.35068 2.81432 0.79167 0.66404 -2.52292 0.84982 -2.34577 -2.48049 0.10128 0.04659 2.62836 0.01822 2.54383 -2.46683 0.05878 1.56780 -0.53077 -2.64732 2.78471 0.68614 -1.43040 -0.99837 -3.09694 1.06970 2.76490 0.66343 -1.44720 1.55899 -0.54248 -2.65310 -0.96871 -3.07017 1.10239 2.37544 -0.14131 -0.10278 -2.61953 2.32312 -0.81203 -2.71422 0.43381 -0.24920 2.89884 2.23293 -0.89997 -2.83372 0.31657 -0.29900 2.85128 0.00510 -3.13813 3.14034 -0.00289 -0.38919 2.76641 1.66892 -1.45866 -2.53159 0.62402 3.13303 0.01127 -0.02278 3.13865 3.12224 -0.02342 -0.00522 3.13230 3.12933 0.03475 -0.03199 -3.12656 0.02203 3.14135 -3.11549 0.00383 -3.11482 0.04002 -0.01834 3.13650 -0.01040 3.11766 -3.12979 -0.00173 3.09382 -0.05186 0.00824 -3.13744 -3.09020 0.05262 -0.00265 3.14017 -0.00590 -3.13632 3.13981 0.00940 -0.00535 -3.14126 3.13498 -0.00092 -0.00192 3.14153 3.12837 -0.01135 0.00762 -3.13584 -3.13970 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.000889 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.570442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.75 1.7523 1.3662 1.4414 1.2104 1.3827 1.3915 1.1519 1.5148 1.5332 1.5156 1.5168 1.5293 1.4719 1.0836 1.4737 1.0826 1.0944 1.0898 1.0949 1.0942 1.0912 1.0947 1.3309 1.0841 1.5242 1.4686 1.0937 1.3916 1.3953 1.3935 1.0821 1.3936 1.0843 1.3923 1.3933 1.084 1.0835 1.3945 1.3907 1.3925 1.0835 1.3955 1.0838 1.3961 1.0831 1.3947 1.0845 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.3172 118.795 117.3956 120.0157 120.0251 115.9268 113.4514 122.1463 114.11 118.7004 113.8921 115.9418 121.2202 115.2976 118.9804 117.2024 114.1773 109.3001 112.6255 110.3497 108.1513 107.8902 108.3892 109.8288 112.9038 109.9903 107.8504 107.944 108.1749 125.5978 117.9801 116.4211 122.4467 110.015 127.5364 113.6364 124.2334 122.1301 112.862 105.1951 109.7528 111.1579 109.7462 107.938 119.8995 119.3475 120.748 119.0501 120.7558 120.1843 119.3569 120.2152 120.4275 121.5556 117.3691 121.0232 120.6018 119.8379 119.5481 119.1875 119.3563 121.4517 121.1627 117.523 121.2399 119.0312 120.0519 120.9166 119.1433 119.3662 121.4905 120.5235 119.2134 120.26 120.3923 119.444 120.1628 119.6674 120.0828 120.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 34 -1 181.7615 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -2.2026 178.2688 -77.3824 161.2573 45.3683 38.0406 -144.5596 48.6904 -134.4089 -142.1241 5.7937 2.6682 150.5861 1.0376 145.743 -141.3405 3.3649 89.8334 -30.402 -151.6744 159.5597 39.3243 -81.9482 -57.1987 -177.4341 61.2935 158.4215 38.0177 -82.9141 89.3278 -31.0759 -152.0078 -55.4942 -175.8979 63.1702 136.113 -8.089 -5.8857 -150.0877 133.1117 -46.5163 -155.5089 24.8632 -14.2644 166.1077 127.9259 -51.5724 -162.3744 18.1274 -17.1424 163.3593 0.2945 -179.8021 179.9276 -0.169 -22.2981 158.5039 95.6193 -83.5787 -145.0525 35.7495 179.5057 0.6433 -1.3077 179.8299 178.8884 -1.3427 -0.3027 179.4663 179.3035 1.9982 -1.8274 -179.1327 1.2674 179.9894 -178.5011 0.2209 -178.4706 2.2898 -1.0562 179.7042 -0.5968 178.6263 -179.3225 -0.0994 177.2507 -2.9704 0.4655 -179.7557 -177.0427 3.0226 -0.1445 179.9207 -0.3384 -179.6953 179.8847 0.5278 -0.3076 -179.9841 179.6257 -0.0508 -0.1036 180.0134 179.2466 -0.6363 0.4308 -179.6864 -179.895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576386869 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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4.809855 4.908542 3.636411 5.049790 5.812025 5.975335 2.357539 7.080996 0.000000 7.655284 8.508077 2.449914 3.055147 3.648475 3.428278 5.656701 5.362594 4.335869 5.985160 6.780818 6.282105 3.055712 7.221659 1.515095 0.000000 8.854564 9.375425 2.286425 4.049694 5.622021 1.148505 5.710065 5.987220 4.566297 6.025191 6.443873 6.942184 3.542426 8.132008 1.464946 2.439236 0.000000 7.073005 7.640895 2.815109 3.408994 2.395759 4.228777 5.651142 5.050710 4.200500 6.263355 6.720036 5.688965 3.239978 6.527684 2.519179 1.385094 3.337311 0.000000 8.604180 9.686445 3.703631 3.899324 4.133691 3.989191 6.804492 6.516749 5.582302 6.924967 8.006215 7.501660 4.204790 8.359879 2.502262 1.389720 3.175719 2.409945 0.000000 7.510144 8.096501 4.189692 4.420460 1.365739 5.330750 6.781723 5.978105 5.360602 7.382050 7.896810 6.470319 4.457341 7.106302 3.788811 2.391703 4.538157 1.389108 2.768207 0.000000 8.988882 10.056654 4.831602 4.832745 3.627750 5.120528 7.780753 7.272758 6.507371 7.970403 9.022343 8.118814 5.212522 8.831229 3.778419 2.397599 4.406430 2.776807 1.385622 2.391463 0.000000 8.481230 9.327505 5.036064 5.054938 2.360560 5.713925 7.774919 7.039945 6.419075 8.175753 8.979467 7.664470 5.322323 8.264112 4.291768 2.776806 4.981302 2.414707 2.408823 1.385671 1.387546 0.000000 6.129800 6.296677 5.033107 5.004849 1.369491 6.963221 6.525326 5.343725 5.213603 7.411970 7.506597 5.326637 4.897209 5.642532 5.264589 4.230566 6.135454 2.910355 4.953803 2.355659 4.649330 3.482671 0.000000 5.002382 5.694995 4.811649 4.207847 2.416088 7.241107 5.765537 4.487071 4.626956 6.508934 6.891148 4.599948 4.321063 4.801817 5.142413 4.245458 6.268559 3.154629 4.961446 2.866608 4.797401 3.846619 1.390391 0.000000 6.342737 5.899410 5.826159 6.034304 2.352481 7.686571 7.013650 5.788825 5.748401 8.090723 7.779866 5.422736 5.734879 5.625449 6.244787 5.350653 6.964046 3.975599 6.181914 3.534676 5.900154 4.687396 1.387542 2.413422 0.000000 3.875955 4.490224 5.435008 4.661545 3.665461 8.182646 5.514780 4.070426 4.626726 6.345077 6.530682 3.851279 4.714562 3.732443 6.037922 5.376249 7.196372 4.330972 6.200145 4.223664 6.140212 5.231357 2.395665 1.386940 2.774442 0.000000 5.491769 4.750448 6.352757 6.354606 3.626163 8.584263 6.808829 5.471098 5.749626 7.956387 7.465146 4.805893 6.036109 4.745110 7.001219 6.285162 7.812930 4.962294 7.211326 4.702626 7.031912 5.874466 2.396771 2.778336 1.387765 2.396448 0.000000 4.187936 3.897433 6.178778 5.751290 4.144132 8.812893 6.078173 4.631059 5.218280 7.119597 6.836176 3.972023 5.578799 3.691059 6.913404 6.301606 7.920281 5.114858 7.225898 4.986860 7.142134 6.108703 2.775999 2.412804 2.410779 1.388379 1.387944 0.000000 2.767357 4.440145 4.007982 2.664704 6.078196 7.300357 2.188858 1.084547 2.203002 2.683252 3.494743 2.172557 2.718257 2.732516 5.000321 5.284764 6.249556 5.026625 6.283021 5.815599 6.951592 6.745189 5.231446 4.160712 5.849801 3.747542 5.558791 4.562234 0.000000 5.171062 5.163396 2.422612 3.272680 5.742577 5.244866 2.203693 2.219700 1.084406 3.504489 2.653500 2.716615 2.158837 4.026925 3.827603 4.531780 4.474248 4.244484 5.877258 5.430066 6.781709 6.600250 5.189064 4.865066 5.519232 4.880798 5.538385 5.228161 3.097334 0.000000 4.777789 6.289780 5.155955 4.147421 8.878129 7.988247 2.135213 3.097047 3.511433 1.091584 2.713183 4.132500 4.104901 4.780724 6.140242 7.047020 7.105677 7.276711 7.965403 8.348032 8.975721 9.149751 8.208091 7.230919 8.821610 6.897747 8.546913 7.609223 3.154068 4.319078 0.000000 4.719316 6.532309 4.023236 2.548906 7.551710 6.935965 2.181723 2.714105 2.858288 1.087943 3.477908 4.111251 2.857471 4.847991 4.784278 5.546841 5.936905 5.878381 6.347160 6.893242 7.322602 7.566647 7.026570 6.020662 7.846175 5.940815 7.779793 6.884476 2.395569 3.890968 1.755722 0.000000 5.950316 7.221679 4.000115 3.456696 8.411811 6.455885 2.154146 3.445301 3.057456 1.091714 2.824375 4.711303 3.263224 5.686510 4.858819 6.001882 5.650373 6.471619 6.895742 7.684738 8.061910 8.415367 7.983861 7.185777 8.699976 7.171168 8.685684 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0.1936045 0.1156976 0.0853036 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= 762 755 755 755 762 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.11D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.71D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 755 753 753 755 755 MxSgAt= 47 MxSgA2= 47. 1 -8.93382864e-01 -6.25415296e-01 5.51593982e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000751559 0.000695181 0.014630528 -0.010854787 0.006894486 -0.007873392 -0.003690397 -0.002807926 -0.012865592 0.002954159 0.000549235 0.014572749 0.004924012 0.011170618 -0.005060384 0.004467148 -0.001565653 -0.006469847 -0.001634290 -0.006893228 0.000729886 -0.004917727 0.005779580 0.004703663 0.005971137 0.003401782 -0.005970716 0.001038351 -0.002000951 0.003806423 -0.001989181 -0.002062689 -0.003683773 0.003276872 -0.000458282 -0.003388591 -0.011196196 -0.001610373 -0.002618627 0.005424400 -0.003401789 -0.003175746 0.011585855 -0.000517540 0.001285112 0.000216053 0.000229146 0.000912458 -0.001282310 -0.001123501 0.003023602 -0.003387614 -0.000834117 -0.003563038 0.003252977 -0.002983616 0.001931562 0.005135869 -0.005549838 0.002867892 0.004086995 0.000980027 0.002735728 0.002150494 0.004668013 0.001223394 -0.007934367 -0.001242916 -0.000211781 0.002173631 -0.002202184 0.004901838 0.000820294 0.003206288 -0.004035407 -0.002178663 -0.002538808 0.004005571 -0.003285843 0.001943549 -0.003518364 -0.004946539 -0.000302049 0.001102429 0.000801657 -0.000315761 -0.000669178 0.001578644 0.000065138 0.001003568 -0.001966255 -0.000817885 0.000343534 0.001469379 0.002041242 0.000193296 0.001453855 -0.001285531 -0.001298832 0.001389103 -0.001633228 -0.000317815 -0.000321968 0.001108080 -0.000856352 -0.001680580 -0.000520480 0.001376048 -0.000160291 -0.000111050 -0.000174712 -0.002311266 0.000283471 0.000010193 -0.000020488 -0.000169575 0.000994226 0.000380094 -0.000997935 0.000085004 0.001150441 0.000307399 0.000840663 -0.001241123 0.001026732 -0.000292146 0.001319640 0.000043836 -0.001019260 0.001652560 -0.000064741 -0.000126596 -0.000667001 -0.000717905 0.000820124 -0.000950019 0.000670583 -0.001040962 -0.001305158 -0.000334830 0.000131620 0.014630528 0.003887228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97153849877 -2050.97154223443 -0.000003735664 -2050.97154217369 0.000000060735 -2050.97154230166 -0.000000127962 -2050.97154230531 -0.000000003651 -2050.97154230561 -0.000000000304 -2050.97154230555 0.000000000062 -2050.97154230556 -0.000000000007 -2050.97154230573 -0.000000000176 -2050.97154231 9 2.043978331354e+03 -1.054569801618e+04 3.587020302731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT728576.100S Wed Oct 9 15:20:55 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.135685 0.345898 0.197578 -0.229585 0.002430 -0.345830 0.405679 0.320865 -0.029621 -0.575300 -0.512067 -0.836587 -0.993556 -0.219061 0.786578 1.001824 -0.369195 0.401029 -0.217044 -1.183651 -0.287249 -0.183010 -0.675433 0.342413 -0.165334 0.368103 -0.407406 -0.361454 0.185140 0.196426 0.162919 0.162643 0.162540 0.165316 0.150834 0.163691 0.193932 0.253553 0.182265 0.156329 0.167430 0.162643 0.180450 0.158454 0.160685 0.161089 0.156960 -0.00000 -101.57508 -101.57330 -19.19361 -19.17128 -19.13313 -14.33567 -10.32498 -10.29236 -10.28968 -10.24832 -10.24182 -10.23503 -10.21179 -10.20774 -10.20374 -10.20325 -10.20180 -10.18655 -10.18639 -10.18336 -10.18230 -10.18079 -10.18048 -10.17929 -10.17844 -10.17481 -10.16375 -10.16080 -9.48957 -9.48778 -7.25434 -7.25265 -7.24429 -7.24396 -7.24239 -7.24220 -1.13317 -1.08882 -1.04773 -0.93590 -0.92573 -0.89728 -0.88047 -0.86212 -0.84537 -0.81743 -0.77624 -0.77147 -0.75812 -0.75596 -0.74085 -0.73022 -0.69594 -0.67517 -0.64632 -0.62828 -0.61797 -0.60036 -0.59483 -0.57474 -0.56436 -0.56001 -0.53953 -0.52405 -0.51882 -0.50243 -0.49632 -0.49234 -0.48855 -0.48397 -0.47915 -0.46867 -0.45840 -0.44959 -0.44449 -0.44105 -0.43288 -0.42981 -0.42106 -0.41599 -0.41035 -0.40708 -0.40314 -0.39896 -0.39428 -0.38683 -0.38528 -0.38165 -0.37509 -0.37352 -0.36722 -0.36459 -0.36006 -0.35700 -0.35208 -0.34893 -0.33928 -0.33600 -0.33211 -0.32910 -0.32372 -0.30769 -0.29368 -0.27262 -0.26429 -0.26302 -0.24891 -0.23474 -0.04102 -0.03431 -0.02701 -0.02070 -0.01969 -0.01401 -0.01141 -0.00162 0.00086 0.01034 0.01327 0.01569 0.01777 0.01963 0.02599 0.02713 0.03332 0.03644 0.04199 0.04270 0.04526 0.04939 0.05083 0.05396 0.06037 0.06414 0.06734 0.06973 0.07160 0.07229 0.07622 0.08224 0.08236 0.08801 0.09232 0.09359 0.09677 0.09997 0.10079 0.10286 0.10530 0.10787 0.11283 0.11409 0.11660 0.12017 0.12266 0.12475 0.12746 0.13041 0.13124 0.13302 0.13489 0.13956 0.14064 0.14368 0.14698 0.14790 0.14972 0.15233 0.15447 0.15695 0.16051 0.16204 0.16647 0.16783 0.16871 0.17347 0.17492 0.17737 0.18128 0.18360 0.18797 0.18952 0.19140 0.19374 0.19698 0.19916 0.20131 0.20338 0.20614 0.20800 0.21062 0.21136 0.21473 0.21591 0.21972 0.22295 0.22394 0.22499 0.22632 0.22854 0.23220 0.23530 0.23825 0.23892 0.23981 0.24172 0.24395 0.24606 0.24862 0.25187 0.25312 0.25444 0.25701 0.25986 0.26076 0.26313 0.26399 0.26597 0.27039 0.27086 0.27319 0.27493 0.27653 0.27795 0.28185 0.28455 0.28502 0.29203 0.29506 0.29522 0.29831 0.30285 0.30520 0.30775 0.30989 0.31227 0.31326 0.31813 0.32256 0.32531 0.32991 0.33115 0.33306 0.33639 0.34393 0.34627 0.34795 0.35183 0.35398 0.35803 0.36125 0.36534 0.36779 0.37108 0.37441 0.37827 0.38256 0.38576 0.39091 0.39402 0.39745 0.40162 0.40359 0.41202 0.41762 0.42013 0.43260 0.44253 0.44507 0.45591 0.46125 0.46405 0.46960 0.47765 0.48063 0.48846 0.49315 0.49437 0.49787 0.50594 0.51466 0.52325 0.52955 0.53368 0.53684 0.54032 0.54142 0.54937 0.55533 0.55993 0.56247 0.56733 0.57171 0.57289 0.57892 0.58331 0.58561 0.59272 0.59518 0.59787 0.60529 0.60837 0.61035 0.62418 0.62883 0.63148 0.63652 0.63756 0.64663 0.64881 0.65894 0.65968 0.66357 0.66858 0.66920 0.67311 0.67689 0.68308 0.68538 0.68586 0.69015 0.69334 0.70007 0.70296 0.70668 0.70913 0.71149 0.71439 0.71795 0.72500 0.72867 0.73399 0.73724 0.73944 0.74524 0.75081 0.75273 0.75587 0.75856 0.76989 0.77199 0.77568 0.77760 0.77863 0.79077 0.79492 0.80192 0.80395 0.80695 0.81443 0.81763 0.82133 0.82396 0.82883 0.83403 0.83743 0.84051 0.84895 0.85251 0.85560 0.86638 0.87198 0.87648 0.88117 0.89276 0.89677 0.89824 0.90460 0.91107 0.91542 0.92130 0.92538 0.93162 0.93555 0.94269 0.94691 0.95091 0.95205 0.95558 0.96338 0.96737 0.97426 0.98225 0.98303 0.98932 0.99131 0.99654 1.00984 1.01077 1.02262 1.03079 1.03566 1.03664 1.04420 1.04786 1.05823 1.06290 1.06644 1.07314 1.08202 1.08774 1.08900 1.09517 1.10668 1.11511 1.12694 1.13055 1.13968 1.14526 1.14963 1.15886 1.17061 1.18187 1.19054 1.19388 1.20276 1.22167 1.23177 1.24009 1.24862 1.26777 1.28163 1.29653 1.29821 1.31531 1.31840 1.32733 1.33945 1.34107 1.34958 1.36108 1.36304 1.36972 1.39410 1.40647 1.41904 1.42784 1.43629 1.45470 1.45728 1.46460 1.47195 1.47747 1.49224 1.49285 1.50028 1.50746 1.51818 1.52129 1.52358 1.53217 1.53482 1.54030 1.55758 1.56514 1.56769 1.57355 1.57680 1.58412 1.58603 1.59453 1.60072 1.60901 1.61590 1.62068 1.62582 1.63828 1.64663 1.65825 1.66034 1.66510 1.66667 1.67279 1.68226 1.68269 1.69448 1.69850 1.71184 1.71365 1.72487 1.72994 1.74015 1.74144 1.74998 1.75887 1.76212 1.76798 1.77052 1.77189 1.78714 1.79737 1.80692 1.81529 1.82282 1.83474 1.84141 1.84597 1.85175 1.86479 1.87360 1.87999 1.89474 1.90321 1.90792 1.91551 1.92377 1.92956 1.93663 1.93727 1.94999 1.95324 1.95875 1.96809 1.97578 1.98364 1.98581 1.99525 2.00142 2.00951 2.01204 2.02348 2.02704 2.03355 2.03597 2.03894 2.05548 2.06213 2.07696 2.07972 2.08737 2.09278 2.10059 2.10885 2.11086 2.11531 2.12606 2.14239 2.15334 2.17628 2.19539 2.20277 2.20694 2.23366 2.24316 2.24719 2.27029 2.27267 2.28279 2.29874 2.31721 2.32934 2.33654 2.33937 2.34195 2.35779 2.35965 2.38700 2.39950 2.41095 2.41339 2.42155 2.43570 2.45063 2.45914 2.47466 2.48783 2.49115 2.49865 2.51026 2.51732 2.52624 2.53126 2.55151 2.56409 2.57667 2.59688 2.61719 2.62038 2.62744 2.62907 2.63876 2.64979 2.65835 2.66675 2.67168 2.67435 2.68753 2.70755 2.72178 2.72296 2.72578 2.73078 2.73491 2.74006 2.74879 2.75467 2.76492 2.76901 2.77244 2.77610 2.78493 2.78678 2.79818 2.80211 2.81123 2.81975 2.82509 2.83466 2.84204 2.85181 2.86005 2.86632 2.88021 2.88258 2.89311 2.89728 2.90333 2.91538 2.91779 2.92836 2.94248 2.94646 2.95499 2.97404 2.97513 2.99202 2.99898 3.00658 3.03300 3.05030 3.05737 3.06814 3.07358 3.09243 3.09835 3.11154 3.11426 3.11938 3.13839 3.15803 3.16677 3.17620 3.18317 3.18666 3.20226 3.20900 3.22440 3.24162 3.25631 3.28080 3.30040 3.34421 3.35506 3.37305 3.37774 3.38677 3.39754 3.41785 3.45716 3.47563 3.53015 3.54835 3.56060 3.57722 3.61696 3.62221 3.64825 3.65371 3.67338 3.69500 3.70743 3.72587 3.78682 3.80414 3.82917 3.83810 3.85641 3.89075 3.95938 3.96935 4.00103 4.01398 4.02354 4.04086 4.06839 4.10241 4.14413 4.15983 4.16813 4.17924 4.18408 4.23433 4.24357 4.31252 4.32443 4.53286 4.55479 4.61778 4.84491 4.85167 5.10883 5.14575 5.16604 5.30049 5.42237 5.44529 5.66107 5.87760 5.89725 9.77929 9.80657 23.53800 23.59359 23.62254 23.76244 23.79722 23.86524 23.87999 23.94519 23.96146 23.96223 23.96946 23.98313 23.99292 24.00863 24.07144 24.07713 24.09029 24.10150 24.18186 24.18857 24.19701 24.35455 25.92578 25.94799 25.99948 26.10814 26.62870 26.70770 35.87896 49.92801 49.98575 50.01997 215.77638 215.80434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.192750 0.266325 0.177926 -0.220970 -0.001037 -0.337039 0.275272 0.133125 0.234501 -0.576569 -0.528950 -0.734400 -1.115991 -0.088388 0.921708 0.970877 -0.462938 0.623686 -0.224599 -1.409384 -0.330341 -0.214418 -0.526406 0.113862 -0.180937 0.273230 -0.177793 -0.371112 0.191447 0.195842 0.165486 0.158505 0.162072 0.168566 0.152236 0.165691 0.193592 0.249136 0.188605 0.157781 0.169460 0.164582 0.175139 0.161818 0.162426 0.163777 0.171850 -0.00000 -1.11684143e+00 -6.26941727e-01 2.54237052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8387 -1.5935 0.6462 3.3189 -194.0190 -177.8148 -181.6110 14.6978 27.9811 -8.3283 -9.5374 6.6668 2.8706 14.6978 27.9811 -8.3283 -40.1947 -50.2631 19.4255 -61.0120 34.8172 111.2273 -47.0022 46.6904 3.5520 -38.4195 -10418.9692 -5817.8703 -1586.5842 339.2423 716.0266 113.9679 -159.0414 117.6134 -93.9533 -2689.1766 -1990.2308 -1217.6417 -213.2218 186.1419 145.4242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2050.9715423 6.75E-9 8.54E-6 -3.6828972,8.0825702,-4.3996729,7.9274337,22.4083544,-4.0153058 C01 [X(C22H19Cl2N1O3)] -0.9561652 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Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-beta CONF8 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5093,-.4087,2.6386;-4.9897,.4698,.2661;1.8184,-1.6491,-.9619;1.3238,-1.8787,1.231;2.0416,3.3635,-.2718;4.5767,-1.9142,-2.791;-1.2809,-3.2071,-.0191;-1.5917,-1.8323,.5358;-.4187,-2.0076,-.4296;-.7328,-4.2406,.9446;-2.1533,-3.8006,-1.1086;-2.761,-1.0553,.0937;.9549,-1.8445,.0786;-3.6213,-.4279,.8923;3.2005,-1.4343,-.6136;3.4711,-.0223,-.1074;3.9546,-1.7102,-1.8432;2.603,1.0127,-.4414;4.6011,.2188,.6749;2.8617,2.2946,.0396;4.8613,1.5142,1.1184;3.9915,2.5578,.8095;.667,3.1569,-.3368;-.0116,2.4898,.6827;-.0134,3.6974,-1.4226;-1.3954,2.3583,.5999;-1.4009,3.5644,-1.4898;-2.0948,2.8923,-.4839;-1.2934,-1.6938,1.5683;-.559,-1.6635,-1.4464;-1.564,-4.7911,1.3959;-.145,-3.7954,1.7471;-.102,-4.9603,.4128;-1.5996,-4.5762,-1.6463;-2.4847,-3.0597,-1.838;-3.0405,-4.2649,-.6663;-2.9521,-.9851,-.9711;3.5089,-2.163,.1414;1.7281,.8263,-1.0504;5.2671,-.5956,.9373;5.7369,1.7103,1.7267;4.1687,3.5657,1.1655;.5375,2.0795,1.5218;.5442,4.2109,-2.1971;-1.9259,1.8451,1.3926;-1.9364,3.9838,-2.3344;-3.1717,2.7859,-.5409; Optimization Cypermethrin-beta CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.75 1.7523 1.3662 1.4414 1.2104 1.3827 1.3915 1.1519 1.5148 1.5332 1.5156 1.5168 1.5293 1.4719 1.0836 1.4737 1.0826 1.0944 1.0898 1.0949 1.0942 1.0912 1.0947 1.3309 1.0841 1.5242 1.4686 1.0937 1.3916 1.3953 1.3935 1.0821 1.3936 1.0843 1.3923 1.3933 1.084 1.0835 1.3945 1.3907 1.3925 1.0835 1.3955 1.0838 1.3961 1.0831 1.3947 1.0845 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.3172 118.795 117.3956 120.0157 120.0251 115.9268 113.4514 122.1463 114.11 118.7004 113.8921 115.9418 121.2202 115.2976 118.9804 117.2024 114.1773 109.3001 112.6255 110.3497 108.1513 107.8902 108.3892 109.8288 112.9038 109.9903 107.8504 107.944 108.1749 125.5978 117.9801 116.4211 122.4467 110.015 127.5364 113.6364 124.2334 122.1301 112.862 105.1951 109.7528 111.1579 109.7462 107.938 119.8995 119.3475 120.748 119.0501 120.7558 120.1843 119.3569 120.2152 120.4275 121.5556 117.3691 121.0232 120.6018 119.8379 119.5481 119.1875 119.3563 121.4517 121.1627 117.523 121.2399 119.0312 120.0519 120.9166 119.1433 119.3662 121.4905 120.5235 119.2134 120.26 120.3923 119.444 120.1628 119.6674 120.0828 120.2496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 34 34 -1 -2 181.7615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4288 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -2.2026 178.2688 -77.3824 161.2573 45.3683 38.0406 -144.5596 48.6904 -134.4089 -142.1241 5.7937 2.6682 150.5861 1.0376 145.743 -141.3405 3.3649 89.8334 -30.402 -151.6744 159.5597 39.3243 -81.9482 -57.1987 -177.4341 61.2935 158.4215 38.0177 -82.9141 89.3278 -31.0759 -152.0078 -55.4942 -175.8979 63.1702 136.113 -8.089 -5.8857 -150.0877 133.1117 -46.5163 -155.5089 24.8632 -14.2644 166.1077 127.9259 -51.5724 -162.3744 18.1274 -17.1424 163.3593 0.2945 -179.8021 179.9276 -0.169 -22.2981 158.5039 95.6193 -83.5787 -145.0525 35.7495 179.5057 0.6433 -1.3077 179.8299 178.8884 -1.3427 -0.3027 179.4663 179.3035 1.9982 -1.8274 -179.1327 1.2674 179.9894 -178.5011 0.2209 -178.4706 2.2898 -1.0562 179.7042 -0.5968 178.6263 -179.3225 -0.0994 177.2507 -2.9704 0.4655 -179.7557 -177.0427 3.0226 -0.1445 179.9207 -0.3384 -179.6953 179.8847 0.5278 -0.3076 -179.9841 179.6257 -0.0508 -0.1036 -179.9866 179.2466 -0.6363 0.4308 -179.6864 -179.895 -0.0123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00169 0.00202 0.00241 0.00410 0.00460 0.01367 0.01610 0.01734 0.01751 0.01762 0.01786 0.01831 0.01868 0.01930 0.01979 0.02075 0.02157 0.02178 0.02291 0.02337 0.02377 0.02546 0.02559 0.02680 0.02720 0.02807 0.02865 0.02944 0.02979 0.03081 0.03354 0.04067 0.04247 0.04414 0.04477 0.04561 0.04673 0.05346 0.05637 0.06103 0.06383 0.06541 0.07346 0.07772 0.08502 0.09625 0.09910 0.10683 0.10778 0.11022 0.11149 0.11398 0.11715 0.11735 0.11910 0.12130 0.12175 0.12322 0.12377 0.12501 0.12537 0.12870 0.13911 0.14261 0.14846 0.15740 0.15934 0.16811 0.17307 0.18057 0.18172 0.18368 0.18487 0.18902 0.19040 0.19301 0.19480 0.20492 0.20660 0.21462 0.22083 0.22460 0.22791 0.24449 0.25325 0.25825 0.26786 0.28944 0.29153 0.29731 0.29900 0.30371 0.31847 0.32191 0.32461 0.32612 0.32901 0.33012 0.33234 0.33517 0.33810 0.34305 0.34602 0.35099 0.35500 0.35560 0.35609 0.35675 0.35745 0.35794 0.35822 0.35875 0.35925 0.35974 0.36112 0.36357 0.36544 0.38677 0.39027 0.40500 0.41562 0.43181 0.44885 0.46141 0.46367 0.46573 0.46730 0.48308 0.50774 0.51685 0.62112 0.82955 1.25285 1.57749 Angle between quadratic step and forces= 73.38 degrees. 1 2 0.00025153 0.00000006 0.00000003 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 3.30709 3.31129 2.58169 2.72381 2.28733 2.61295 2.62964 2.17677 2.86260 2.89741 2.86413 2.86626 2.88993 2.78156 2.04772 2.78489 2.04576 2.06812 2.05946 2.06904 2.06770 2.06209 2.06875 2.51505 2.04869 2.88041 2.77520 2.06673 2.62970 2.63680 2.63324 2.04494 2.63358 2.04900 2.63104 2.63293 2.04853 2.04755 2.63532 2.62800 2.63143 2.04751 2.63707 2.04800 2.63817 2.04679 2.63556 2.04935 2.04763 2.03012 2.07336 2.04894 2.09467 2.09483 2.02330 1.98010 2.13186 1.99159 2.07171 1.98779 2.02357 2.11569 2.01232 2.07660 2.04557 1.99277 1.90765 1.96569 1.92597 1.88760 1.88304 1.89175 1.91687 1.97054 1.91969 1.88235 1.88398 1.88801 2.19210 2.05914 2.03193 2.13710 1.92012 2.22593 1.98333 2.16828 2.13157 1.96981 1.83600 1.91555 1.94007 1.91543 1.88387 2.09264 2.08301 2.10745 2.07782 2.10759 2.09761 2.08317 2.09815 2.10186 2.12154 2.04848 2.11225 2.10490 2.09157 2.08651 2.08021 2.08316 2.11973 2.11469 2.05116 2.11604 2.07749 2.09530 2.11039 2.07944 2.08333 2.12041 2.10353 2.08067 2.09893 2.10124 2.08469 2.09724 2.08859 2.09584 2.09875 3.17234 3.13162 -0.03844 3.11138 -1.35058 2.81447 0.79183 0.66393 -2.52304 0.84981 -2.34588 -2.48053 0.10112 0.04657 2.62822 0.01811 2.54369 -2.46686 0.05873 1.56789 -0.53061 -2.64722 2.78484 0.68634 -1.43027 -0.99831 -3.09681 1.06977 2.76498 0.66353 -1.44712 1.55906 -0.54238 -2.65304 -0.96856 -3.07000 1.10253 2.37562 -0.14118 -0.10273 -2.61953 2.32324 -0.81186 -2.71414 0.43394 -0.24896 2.89913 2.23273 -0.90011 -2.83397 0.31638 -0.29919 2.85116 0.00514 -3.13814 3.14033 -0.00295 -0.38918 2.76641 1.66887 -1.45872 -2.53164 0.62395 3.13297 0.01123 -0.02282 3.13862 3.12219 -0.02343 -0.00528 3.13228 3.12944 0.03488 -0.03189 -3.12645 0.02212 3.14141 -3.11543 0.00386 -3.11490 0.03996 -0.01843 3.13643 -0.01042 3.11762 -3.12977 -0.00174 3.09361 -0.05184 0.00812 -3.13733 -3.08998 0.05275 -0.00252 3.14021 -0.00591 -3.13628 3.13958 0.00921 -0.00537 -3.14132 3.13506 -0.00089 -0.00181 -3.14136 3.12844 -0.01111 0.00752 -3.13612 -3.13976 -0.00021 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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2.62968 2.17677 2.86263 2.89742 2.86417 2.86624 2.88992 2.78156 2.04772 2.78484 2.04579 2.06810 2.05945 2.06905 2.06768 2.06211 2.06874 2.51506 2.04867 2.88043 2.77519 2.06672 2.62968 2.63682 2.63327 2.04494 2.63353 2.04899 2.63100 2.63295 2.04853 2.04755 2.63533 2.62796 2.63141 2.04753 2.63707 2.04800 2.63819 2.04679 2.63553 2.04936 2.04763 2.03007 2.07326 2.04885 2.09474 2.09483 2.02326 1.98014 2.13198 1.99157 2.07177 1.98771 2.02351 2.11576 2.01225 2.07663 2.04552 1.99278 1.90767 1.96571 1.92587 1.88763 1.88307 1.89173 1.91692 1.97051 1.91962 1.88235 1.88400 1.88804 2.19202 2.05919 2.03196 2.13707 1.92017 2.22592 1.98329 2.16835 2.13155 1.96986 1.83602 1.91549 1.94009 1.91541 1.88388 2.09267 2.08297 2.10746 2.07779 2.10763 2.09759 2.08317 2.09816 2.10184 2.12151 2.04848 2.11228 2.10491 2.09156 2.08651 2.08020 2.08317 2.11974 2.11466 2.05116 2.11607 2.07747 2.09519 2.11051 2.07941 2.08336 2.12041 2.10352 2.08067 2.09894 2.10126 2.08470 2.09721 2.08859 2.09588 2.09871 3.17247 3.13163 -0.03828 3.11146 -1.35073 2.81426 0.79163 0.66412 -2.52284 0.84981 -2.34579 -2.48049 0.10124 0.04668 2.62840 0.01823 2.54382 -2.46675 0.05885 1.56783 -0.53075 -2.64728 2.78473 0.68615 -1.43038 -0.99844 -3.09702 1.06964 2.76443 0.66296 -1.44767 1.55853 -0.54294 -2.65357 -0.96909 -3.07055 1.10200 2.37542 -0.14137 -0.10278 -2.61957 2.32298 -0.81215 -2.71432 0.43373 -0.24930 2.89875 2.23286 -0.90007 -2.83378 0.31647 -0.29904 2.85122 0.00519 -3.13804 3.14042 -0.00282 -0.38912 2.76640 1.66899 -1.45868 -2.53152 0.62400 3.13292 0.01119 -0.02280 3.13866 3.12232 -0.02336 -0.00522 3.13229 3.12937 0.03478 -0.03198 -3.12656 0.02205 3.14136 -3.11545 0.00386 -3.11484 0.04000 -0.01835 3.13649 -0.01041 3.11764 -3.12979 -0.00174 3.09383 -0.05185 0.00826 -3.13741 -3.09021 0.05260 -0.00268 3.14013 -0.00590 -3.13630 3.13981 0.00941 -0.00533 -3.14127 3.13502 -0.00092 -0.00193 3.14149 3.12835 -0.01141 0.00762 -3.13580 -3.13967 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001261 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.111352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.75 1.7523 1.3662 1.4414 1.2104 1.3827 1.3915 1.1519 1.5148 1.5332 1.5156 1.5168 1.5293 1.4719 1.0836 1.4737 1.0826 1.0944 1.0898 1.0949 1.0942 1.0912 1.0947 1.3309 1.0841 1.5242 1.4686 1.0937 1.3916 1.3953 1.3935 1.0821 1.3936 1.0843 1.3923 1.3933 1.084 1.0835 1.3945 1.3907 1.3925 1.0835 1.3955 1.0838 1.3961 1.0831 1.3947 1.0845 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.3172 118.795 117.3956 120.0157 120.0251 115.9268 113.4514 122.1463 114.11 118.7004 113.8921 115.9418 121.2202 115.2976 118.9804 117.2024 114.1773 109.3001 112.6255 110.3497 108.1513 107.8902 108.3892 109.8288 112.9038 109.9903 107.8504 107.944 108.1749 125.5978 117.9801 116.4211 122.4467 110.015 127.5364 113.6364 124.2334 122.1301 112.862 105.1951 109.7528 111.1579 109.7462 107.938 119.8995 119.3475 120.748 119.0501 120.7558 120.1843 119.3569 120.2152 120.4275 121.5556 117.3691 121.0232 120.6018 119.8379 119.5481 119.1875 119.3563 121.4517 121.1627 117.523 121.2399 119.0312 120.0519 120.9166 119.1433 119.3662 121.4905 120.5235 119.2134 120.26 120.3923 119.444 120.1628 119.6674 120.0828 120.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 34 -1 181.7615 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -2.2026 178.2688 -77.3824 161.2573 45.3683 38.0406 -144.5596 48.6904 -134.4089 -142.1241 5.7937 2.6682 150.5861 1.0376 145.743 -141.3405 3.3649 89.8334 -30.402 -151.6744 159.5597 39.3243 -81.9482 -57.1987 -177.4341 61.2935 158.4215 38.0177 -82.9141 89.3278 -31.0759 -152.0078 -55.4942 -175.8979 63.1702 136.113 -8.089 -5.8857 -150.0877 133.1117 -46.5163 -155.5089 24.8632 -14.2644 166.1077 127.9259 -51.5724 -162.3744 18.1274 -17.1424 163.3593 0.2945 -179.8021 179.9276 -0.169 -22.2981 158.5039 95.6193 -83.5787 -145.0525 35.7495 179.5057 0.6433 -1.3077 179.8299 178.8884 -1.3427 -0.3027 179.4663 179.3035 1.9982 -1.8274 -179.1327 1.2674 179.9894 -178.5011 0.2209 -178.4706 2.2898 -1.0562 179.7042 -0.5968 178.6263 -179.3225 -0.0994 177.2507 -2.9704 0.4655 -179.7557 -177.0427 3.0226 -0.1445 179.9207 -0.3384 -179.6953 179.8847 0.5278 -0.3076 -179.9841 179.6257 -0.0508 -0.1036 180.0134 179.2466 -0.6363 0.4308 -179.6864 -179.895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2863.7839921757 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 -0.0569284818 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931205 0.000000 6.548755 7.235164 0.000000 5.244128 6.804860 2.259619 0.000000 7.315191 7.622437 5.064721 5.500356 0.000000 9.855444 10.322049 3.320241 5.172871 6.373949 0.000000 4.456474 5.230317 3.594701 3.179848 7.367159 6.607999 0.000000 3.182061 4.113220 3.728977 2.997552 6.391281 7.008761 1.514824 0.000000 4.639211 5.245501 2.327318 2.410489 5.909806 5.526142 1.533242 1.529287 0.000000 5.026075 6.385044 4.105990 3.144792 8.185222 6.896145 1.515633 2.589339 2.640751 0.000000 5.233103 5.307647 4.519440 4.610601 8.343945 7.188977 1.516758 2.625635 2.585528 2.535240 0.000000 2.730296 2.705985 4.736888 4.319397 6.536351 7.931022 2.614209 1.471937 2.582116 3.870918 3.058073 0.000000 5.342688 6.381981 1.366170 1.210404 5.331675 4.621309 2.620115 2.587356 1.473702 3.056026 3.859680 3.798898 0.000000 1.750035 1.752261 5.875296 5.164597 6.913558 9.109429 3.745944 2.493704 3.807792 4.783561 4.187322 1.330907 4.859062 0.000000 7.526623 8.454511 1.441376 2.668703 4.947611 2.620138 4.855803 4.944136 3.668923 5.076775 5.874323 6.015305 2.385373 7.058122 0.000000 7.511083 8.483372 2.471441 3.138238 3.678899 3.464581 5.721227 5.414973 4.379043 6.047585 6.849289 6.320418 3.112298 7.174000 1.524246 0.000000 8.802871 9.444710 2.311690 4.049708 5.645502 1.151895 5.742676 6.036224 4.605695 6.012167 6.497396 7.020019 3.565048 8.156061 1.468574 2.468996 0.000000 6.990529 7.644910 2.823341 3.576803 2.422856 4.240569 5.750615 5.161807 4.272321 6.375358 6.799674 5.773722 3.339199 6.526546 2.524774 1.391580 3.347543 0.000000 8.368366 9.602834 3.729833 3.930675 4.163687 4.069741 6.842294 6.525160 5.601411 6.957723 8.059771 7.494205 4.231778 8.250690 2.520918 1.395333 3.237288 2.422583 0.000000 7.392744 8.063843 4.200476 4.604507 1.382713 5.354229 6.887196 6.091810 5.430469 7.513197 7.976255 6.545214 4.557402 7.082939 3.800879 2.400282 4.558333 1.393452 2.781789 0.000000 8.722179 9.942846 4.857238 4.902921 3.647424 5.207485 7.830136 7.292438 6.532824 8.027525 9.078100 8.108811 5.255652 8.705036 3.801544 2.407449 4.470986 2.790091 1.393629 2.402442 0.000000 8.270902 9.236702 5.055420 5.193919 2.370739 5.770999 7.856094 7.107692 6.467416 8.279754 9.048030 7.691757 5.397688 8.177733 4.311345 2.787146 5.025324 2.424861 2.420825 1.392286 1.393288 0.000000 6.245670 6.291447 4.981346 5.314781 1.391544 6.857485 6.663031 5.545726 5.278177 7.637019 7.546981 5.447860 5.026921 5.722823 5.251180 4.245420 6.063582 2.890838 5.013337 2.387861 4.733823 3.567255 0.000000 4.945869 5.388504 4.814945 4.600871 2.426838 7.246650 5.878682 4.604241 4.650768 6.773996 6.882269 4.524856 4.481707 4.646198 5.234194 4.366281 6.304864 3.206502 5.141466 2.950798 4.988703 4.005639 1.394549 0.000000 6.750931 6.167082 5.670352 6.318455 2.378841 7.377831 7.158850 6.074859 5.804931 8.314624 7.803745 5.695324 5.822779 5.949246 6.108917 5.263908 6.720525 3.875094 6.147708 3.517372 5.914956 4.724424 1.390675 2.427003 0.000000 4.035014 4.073957 5.368992 5.073846 3.685477 8.088112 5.600876 4.195633 4.590684 6.640960 6.436262 3.711283 4.843458 3.578119 6.080982 5.463549 7.151497 4.345346 6.367175 4.294228 6.334648 5.394611 2.401782 1.392493 2.791703 0.000000 6.105284 5.053634 6.150026 6.667364 3.657130 8.212194 6.930419 5.767439 5.756329 8.203047 7.413139 5.069374 6.104617 5.151939 6.850403 6.205859 7.525203 4.862278 7.204395 4.703280 7.086748 5.947924 2.402398 2.793637 1.395477 2.412787 0.000000 4.758895 3.848531 6.013765 6.114702 4.168551 8.540139 6.170970 4.859427 5.178856 7.400861 6.722214 4.044791 5.661671 3.904766 6.839347 6.294176 7.721831 5.060073 7.302465 5.019767 7.270132 6.231198 2.778353 2.421301 2.421106 1.396058 1.394676 0.000000 2.776219 4.476560 4.010838 2.645262 6.331192 7.314995 2.193158 1.083606 2.203465 2.681231 3.513403 2.176302 2.701232 2.734727 5.002282 5.320005 6.259384 5.152285 6.261147 5.958976 6.955156 6.825083 5.567964 4.464359 6.296778 4.167457 6.083770 5.087816 0.000000 5.192929 5.207203 2.426306 3.280187 5.780379 5.314642 2.222918 2.241498 1.082571 3.519783 2.687641 2.755187 2.156520 4.046470 3.857428 4.552853 4.531241 4.262623 5.888130 5.438357 6.786423 6.604146 5.096112 4.699232 5.388651 4.589289 5.295408 4.903066 3.103055 0.000000 4.953091 6.378703 5.183851 4.104693 9.070727 7.969603 2.142735 3.081398 3.520286 1.094401 2.757010 4.133377 4.094213 4.850059 6.164953 7.096055 7.102035 7.377241 7.976764 8.463686 9.006579 9.231108 8.435063 7.478672 9.077616 7.195491 8.841241 7.927718 3.113812 4.344088 0.000000 4.856190 6.622373 3.974925 2.469242 7.752783 6.813725 2.180765 2.722854 2.830097 1.089818 3.491256 4.133485 2.792735 4.914787 4.726478 5.545383 5.834780 5.954695 6.307872 7.003126 7.324579 7.638835 7.303159 6.376090 8.136722 6.383306 8.137611 7.314593 2.401492 3.862022 1.768766 0.000000 6.105802 7.307332 4.067224 3.492643 8.622602 6.436850 2.156400 3.466850 3.086900 1.094888 2.804962 4.735180 3.307122 5.758308 4.938897 6.117353 5.666468 6.612392 7.000872 7.845852 8.188501 8.569476 8.187984 7.455609 8.850632 7.434364 8.830523 8.150987 3.663943 3.812493 1.769938 1.771818 0.000000 6.274952 6.372750 4.551808 4.909254 8.842230 6.822169 2.150277 3.505790 3.077729 2.752603 1.094178 4.095529 4.118580 5.266857 5.829076 6.986991 6.253099 7.095670 8.174894 8.363782 9.299398 9.390621 8.164105 7.607519 8.427254 7.292031 8.144501 7.574562 4.328416 3.099453 3.049996 3.773687 2.574931 0.000000 5.302606 4.812434 4.612452 5.031724 8.012361 7.216908 2.186226 2.817656 2.712761 3.493840 1.091214 2.797437 4.120877 3.958866 6.038462 6.906062 6.579252 6.664840 8.202048 7.796069 9.144707 8.972567 7.129760 6.577846 7.206885 6.040274 6.721223 6.116514 3.858495 2.410690 3.782015 4.343835 3.788957 1.766342 0.000000 5.100215 5.204408 5.526258 5.323609 9.174740 8.249969 2.152738 3.076029 3.467815 2.814498 1.094733 3.310219 4.730439 4.181989 6.853144 7.791938 7.539486 7.730029 8.960940 8.852250 9.951012 9.908406 8.302889 7.524705 8.551881 6.940936 8.041439 7.221692 3.828371 3.678916 2.590280 3.798591 3.206735 1.770238 1.770428 0.000000 3.697721 2.792756 4.816471 4.891907 6.658520 7.801089 2.938818 2.199830 2.785071 4.381025 2.929823 1.084118 4.135863 2.056859 6.179304 6.552179 6.999198 5.927127 7.823701 6.751160 8.465354 7.995990 5.536825 4.843254 5.546698 4.008734 4.834580 4.000798 3.114867 2.532392 4.692005 4.813132 5.083376 3.896252 2.296474 3.295128 0.000000 7.653048 8.897962 2.083073 2.458234 5.732870 3.130612 4.904905 5.126524 3.971970 4.790986 6.025400 6.367257 2.574546 7.376602 1.093668 2.155424 2.083786 3.353409 2.674095 4.505548 4.037947 4.792178 6.050371 5.859683 7.014120 6.686125 7.718193 7.572896 5.031728 4.395297 5.849411 4.312072 4.575754 5.925863 6.375446 6.925751 6.661068 0.000000 6.524118 6.854850 2.478570 3.561597 2.672406 4.319092 5.136705 4.539253 3.608976 5.975688 6.039613 5.000146 3.000944 5.827740 2.732974 2.155844 3.466989 1.082136 3.405870 2.151516 3.872200 3.402936 2.658372 2.966011 3.378603 3.850502 4.181034 4.382223 4.726271 3.403886 6.955368 5.717857 6.243011 6.372989 5.785276 6.986261 5.019111 3.677984 0.000000 8.941771 10.333823 4.075555 4.157253 5.247871 4.014385 7.114139 6.980971 6.015878 7.020315 8.337925 8.085451 4.570793 8.890103 2.716548 2.155317 3.270470 3.403653 1.084283 3.865942 2.156026 3.404011 6.071737 6.119587 7.203001 7.295742 8.225499 8.269407 6.681658 6.384821 8.029780 6.339188 6.939278 8.346929 8.594514 9.222409 8.446846 2.486257 4.300835 0.000000 9.529675 10.896449 5.819645 5.709872 4.514699 5.906993 8.745175 8.226579 7.507594 8.825043 10.033202 9.084633 6.182255 9.635567 4.668946 3.391070 5.255528 3.874124 2.149575 3.384511 1.084037 2.146178 5.661729 5.894309 6.850779 7.249759 8.045627 8.223137 7.812702 7.815972 9.781681 8.056637 8.961948 10.233310 10.151649 10.884553 9.489070 4.741261 4.956230 2.482131 0.000000 8.770306 9.709288 6.102699 6.143239 2.575153 6.771207 8.773368 7.919391 7.392557 9.220131 9.970057 8.397835 6.385919 8.758283 5.394685 3.870449 6.077265 3.398741 3.410117 2.142800 2.165798 1.083519 3.832268 4.343435 4.919944 5.721607 6.170198 6.511991 7.593369 7.517797 10.136710 8.551671 9.565478 10.366719 9.858271 10.800334 8.716702 5.856777 4.286129 4.309829 2.493314 0.000000 4.880054 5.892156 4.659586 4.046047 2.669801 7.132002 5.799072 4.561541 4.628901 6.472252 6.981085 4.769339 4.201809 4.896794 4.898871 3.959607 6.112494 3.042869 4.548959 2.765022 4.379321 3.559002 2.152231 1.083498 3.404496 2.159486 3.877083 3.407671 4.194321 4.901303 7.185900 5.918669 7.155301 7.674768 6.843538 7.605384 5.271039 5.360436 3.099086 5.465137 5.216589 3.939768 0.000000 7.820246 7.119533 6.122765 7.031549 2.582094 7.357328 7.943641 6.967831 6.536066 9.106488 8.523222 6.626074 6.481952 6.958014 6.436755 5.554648 6.842214 4.189227 6.375233 3.747722 6.074761 4.863756 2.141655 3.400607 1.083755 3.875259 2.168378 3.411544 7.240220 6.023990 9.919161 8.951639 9.557229 9.061535 7.884479 9.329155 6.381649 7.408419 3.764583 7.431858 6.972346 4.986046 4.286416 0.000000 3.023142 3.542180 5.636666 4.945002 4.562504 8.597543 5.285198 3.790587 4.520491 6.217631 6.179102 3.285792 4.861964 2.879396 6.407740 5.904671 7.595453 4.956567 6.764777 4.995369 6.800854 5.988621 3.381536 2.141121 3.874773 1.083115 3.396979 2.155476 3.599275 4.715748 6.645989 5.925514 7.113363 7.111497 5.899643 6.543174 3.827546 6.867863 4.511930 7.609463 7.671307 6.336936 2.477877 4.958275 0.000000 6.819047 5.332351 6.907370 7.596703 4.523664 8.798615 7.582877 6.494910 6.467471 8.935388 7.883327 5.654031 6.939178 5.719569 7.661939 7.088764 8.207799 5.746070 8.122223 5.613431 8.014393 6.859840 3.384035 3.878101 2.147390 3.397852 1.084471 2.154327 6.919559 5.880278 9.542149 8.965688 9.534689 8.594214 7.082266 8.487846 5.251707 8.576990 5.004728 9.141427 8.974485 7.049590 4.961530 2.494764 4.297046 0.000000 4.519857 3.053051 6.689293 6.716173 5.252013 9.337581 6.305840 4.998314 5.528869 7.584591 6.688900 3.914831 6.233245 3.547494 7.643289 7.225017 8.526137 6.041600 8.275529 6.081060 8.300585 7.292879 3.861911 3.401605 3.403320 2.153969 2.154491 1.083560 5.295726 5.238603 7.984120 7.596627 8.386690 7.608778 6.027070 7.053157 3.801834 8.341906 5.301611 9.210454 9.255360 7.576346 4.302478 4.310596 2.485026 2.485443 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9147,.2197,2.0057;-4.88,1.2547,-.5612;1.6133,-1.9298,-.7705;.7776,-2.0214,1.3269;2.523,3.0034,-.0726;4.5297,-2.6695,-2.1746;-1.7962,-2.9609,-.2869;-1.9629,-1.5402,.2117;-.7054,-1.9215,-.5708;-1.5629,-4.0411,.7504;-2.5851,-3.4401,-1.4905;-2.9188,-.6027,-.3998;.5889,-1.9608,.1328;-3.7753,.1719,.2619;2.9471,-1.9236,-.2242;3.3613,-.558,.3114;3.8175,-2.3461,-1.329;2.7248,.5902,-.1499;4.3905,-.475,1.25;3.1105,1.8286,.3593;4.7852,.7753,1.7223;4.1447,1.933,1.2856;1.1569,3.0117,-.3377;.2418,2.4856,.5736;.7342,3.6225,-1.5133;-1.1189,2.5689,.2894;-.6325,3.7053,-1.7827;-1.5616,3.1763,-.8871;-1.7985,-1.4226,1.2763;-.6415,-1.5869,-1.5983;-2.5269,-4.4434,1.0768;-1.0342,-3.6717,1.6288;-.9837,-4.8642,.3193;-2.089,-4.3064,-1.9385;-2.6867,-2.6763,-2.2631;-3.5889,-3.7487,-1.1814;-2.9408,-.5319,-1.4813;3.0245,-2.6712,.5704;1.9285,.5262,-.8799;4.8747,-1.3759,1.61;5.5837,.8488,2.4517;4.4256,2.9101,1.6603;.5923,2.0173,1.4856;1.4717,4.0222,-2.1996;-1.8325,2.1657,.9974;-.9676,4.1804,-2.6982;-2.622,3.2374,-1.101; 0.1936045 0.1156976 0.0853036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.11D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.71D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 755 755 755 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97154230563 -2050.97154230570 -0.000000000067 -2050.97154231 2 2.043978330730e+03 -1.054569801617e+04 3.587020303341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.30D+02 4.56D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 5.90D+01 9.38D-01. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.39D+00 7.61D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 7.80D-03 6.00D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.17D-05 3.24D-04. 134 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 3.94D-08 1.56D-05. 55 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 5.87D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 7.95D-14 2.48D-08. 1 vectors produced by pass 8 Test12= 6.88D-14 1.00D-09 XBig12= 8.30D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 898 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.904 -43.591 385.097 23.198 -8.990 363.985 477.634 -42.982 420.208 18.523 -12.248 439.686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152809.600S 2024-10-10T01:55:18.000 -101.57508 -101.57330 -19.19361 -19.17128 -19.13313 -14.33567 -10.32498 -10.29236 -10.28968 -10.24832 -10.24182 -10.23503 -10.21179 -10.20774 -10.20374 -10.20325 -10.20180 -10.18655 -10.18639 -10.18336 -10.18230 -10.18079 -10.18048 -10.17929 -10.17844 -10.17481 -10.16375 -10.16080 -9.48957 -9.48778 -7.25434 -7.25265 -7.24429 -7.24396 -7.24239 -7.24220 -1.13317 -1.08882 -1.04773 -0.93590 -0.92573 -0.89728 -0.88047 -0.86212 -0.84537 -0.81743 -0.77624 -0.77147 -0.75812 -0.75596 -0.74085 -0.73022 -0.69594 -0.67517 -0.64632 -0.62828 -0.61797 -0.60036 -0.59483 -0.57474 -0.56436 -0.56001 -0.53953 -0.52405 -0.51882 -0.50243 -0.49632 -0.49234 -0.48855 -0.48397 -0.47915 -0.46867 -0.45840 -0.44959 -0.44449 -0.44105 -0.43288 -0.42981 -0.42106 -0.41599 -0.41035 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2.61719 2.62038 2.62744 2.62907 2.63876 2.64979 2.65835 2.66675 2.67168 2.67435 2.68753 2.70755 2.72178 2.72296 2.72578 2.73078 2.73491 2.74006 2.74879 2.75467 2.76492 2.76901 2.77244 2.77610 2.78493 2.78678 2.79818 2.80211 2.81123 2.81975 2.82509 2.83466 2.84204 2.85181 2.86005 2.86632 2.88021 2.88258 2.89311 2.89728 2.90333 2.91538 2.91779 2.92836 2.94248 2.94646 2.95499 2.97404 2.97513 2.99202 2.99898 3.00658 3.03300 3.05030 3.05737 3.06814 3.07358 3.09243 3.09835 3.11154 3.11426 3.11938 3.13839 3.15803 3.16677 3.17620 3.18317 3.18666 3.20226 3.20900 3.22440 3.24162 3.25631 3.28080 3.30040 3.34421 3.35506 3.37305 3.37774 3.38677 3.39754 3.41785 3.45716 3.47563 3.53015 3.54835 3.56060 3.57722 3.61696 3.62221 3.64825 3.65371 3.67338 3.69500 3.70743 3.72587 3.78682 3.80414 3.82917 3.83810 3.85641 3.89075 3.95938 3.96935 4.00103 4.01398 4.02354 4.04086 4.06839 4.10241 4.14413 4.15983 4.16813 4.17924 4.18408 4.23433 4.24357 4.31252 4.32443 4.53286 4.55479 4.61778 4.84491 4.85167 5.10883 5.14575 5.16604 5.30049 5.42237 5.44529 5.66107 5.87760 5.89725 9.77929 9.80657 23.53800 23.59359 23.62254 23.76244 23.79722 23.86524 23.87999 23.94519 23.96146 23.96223 23.96946 23.98313 23.99292 24.00863 24.07144 24.07713 24.09029 24.10150 24.18186 24.18857 24.19701 24.35455 25.92578 25.94799 25.99948 26.10814 26.62870 26.70770 35.87896 49.92801 49.98575 50.01997 215.77638 215.80434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.192750 0.266325 0.177926 -0.220970 -0.001037 -0.337039 0.275272 0.133125 0.234501 -0.576569 -0.528950 -0.734400 -1.115991 -0.088388 0.921708 0.970877 -0.462938 0.623686 -0.224599 -1.409384 -0.330341 -0.214418 -0.526406 0.113862 -0.180937 0.273230 -0.177793 -0.371112 0.191447 0.195842 0.165486 0.158505 0.162072 0.168566 0.152236 0.165691 0.193592 0.249136 0.188605 0.157781 0.169460 0.164582 0.175139 0.161818 0.162426 0.163777 0.171850 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.192750 0.266325 0.177926 -0.220970 -0.001037 -0.337039 0.275272 0.324572 0.430342 -0.090505 -0.042456 -0.540808 -1.115991 -0.088388 1.170844 0.970877 -0.462938 0.812291 -0.066818 -1.409384 -0.160881 -0.049836 -0.526406 0.289000 -0.019119 0.435656 -0.014016 -0.199262 0.00000 -1.11684150e+00 -6.26941542e-01 2.54236918e-01 4.47903996e+02 -4.35909804e+01 3.85097170e+02 2.31983796e+01 -8.99001087e+00 3.63985369e+02 -2.6651 -0.0024 -0.0017 -0.0014 5.6194 9.1989 19.8485 22.5671 26.0844 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 18.4000 22.2419 26.0633 33.9026 40.1290 45.1155 60.5800 70.5159 76.3565 79.4907 92.5619 106.5184 142.9573 157.0940 174.7705 194.5560 206.7738 222.1589 224.9494 233.9263 254.6530 269.5613 283.2293 316.4332 328.5570 331.1718 352.8426 379.0631 391.8738 406.5749 424.2647 430.1111 434.5059 468.0114 470.0774 479.5262 494.0749 536.1628 566.8975 582.1366 598.3442 628.7360 637.8183 645.5329 660.8788 668.3442 705.4703 710.2196 742.7729 757.0417 765.9713 793.2470 802.5532 824.5924 844.0301 847.5785 856.9631 893.7679 905.1206 915.0869 926.5034 939.8803 959.9150 967.7069 982.2886 989.6188 992.2200 996.2357 1008.7257 1010.8679 1014.7580 1015.3924 1019.1123 1042.2103 1048.8781 1073.2354 1099.7156 1103.2250 1107.8459 1128.7386 1159.3562 1165.5793 1170.9557 1179.9998 1186.7926 1190.2727 1219.6960 1249.5657 1250.1056 1289.6658 1301.8578 1312.1953 1319.8036 1330.2138 1347.0703 1348.8763 1354.7604 1382.4953 1416.6208 1425.6074 1452.9482 1468.7495 1477.4690 1481.6601 1481.7896 1494.6415 1502.2707 1512.1535 1517.4656 1622.8006 1626.6082 1639.2993 1639.8831 1673.0761 1744.2193 2357.7310 3022.5841 3026.5714 3073.8772 3078.0642 3082.3974 3110.9265 3125.8781 3167.5506 3171.2346 3174.5768 3179.5851 3182.8100 3183.5593 3186.7692 3188.8911 3194.2314 3198.1690 3203.6053 3203.7012 7.1100 5.1215 6.6406 8.6499 5.4551 7.9580 7.0971 6.1209 6.0223 6.2537 8.9183 7.9862 3.6119 3.1806 3.7743 1.9335 6.6071 2.1232 3.8388 1.8512 4.5847 3.7098 5.0739 6.6654 5.1549 6.0926 3.7575 6.0013 4.5825 3.2621 2.9898 4.8482 5.0637 3.7907 4.7758 4.3035 3.5776 3.3782 4.9068 7.7576 6.6081 6.3608 6.0288 5.9334 4.8171 5.1977 2.2236 1.8707 4.8751 3.3091 5.1525 2.2744 1.7291 6.3508 1.2679 4.1654 4.5606 1.5728 1.5783 1.4790 1.5316 3.3203 3.2616 5.1205 1.4619 1.3575 1.5625 1.3318 1.3873 2.0392 5.2773 4.6497 2.5220 2.0797 2.5870 1.5971 1.4996 1.7662 1.7569 1.9321 2.2378 1.8266 3.0866 1.1310 1.1502 1.2171 3.0520 2.6806 2.4302 2.0299 1.3387 2.0278 2.1404 1.7494 1.8324 1.4376 2.4224 1.4058 1.3268 1.2277 1.9411 2.7853 1.0563 1.6106 1.2963 1.0567 1.1745 2.2867 2.3279 5.8647 6.0193 5.9047 6.3740 7.7467 12.0351 12.6731 1.0383 1.0383 1.0832 1.1022 1.1018 1.1003 1.0985 1.0896 1.0874 1.0881 1.0897 1.0878 1.0884 1.0927 1.0919 1.0956 1.0967 1.0970 1.0916 0.0014 0.0015 0.0027 0.0059 0.0052 0.0095 0.0153 0.0179 0.0207 0.0233 0.0450 0.0534 0.0435 0.0462 0.0679 0.0431 0.1664 0.0617 0.1144 0.0597 0.1752 0.1588 0.2398 0.3932 0.3279 0.3937 0.2756 0.5081 0.4146 0.3177 0.3171 0.5284 0.5633 0.4892 0.6218 0.5830 0.5145 0.5722 0.9291 1.5489 1.3939 1.4815 1.4450 1.4568 1.2396 1.3679 0.6520 0.5559 1.5847 1.1174 1.7811 0.8432 0.6562 2.5442 0.5322 1.7630 1.9733 0.7402 0.7618 0.7297 0.7746 1.7281 1.7707 2.8252 0.8311 0.7833 0.9063 0.7788 0.8317 1.2277 3.2017 2.8245 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5093,-.4087,2.6386;-4.9897,.4698,.2661;1.8184,-1.6491,-.9619;1.3238,-1.8787,1.231;2.0416,3.3635,-.2718;4.5767,-1.9142,-2.791;-1.2809,-3.2071,-.0191;-1.5917,-1.8323,.5358;-.4187,-2.0076,-.4296;-.7328,-4.2406,.9446;-2.1533,-3.8006,-1.1086;-2.761,-1.0553,.0937;.9549,-1.8445,.0786;-3.6213,-.4279,.8923;3.2005,-1.4343,-.6136;3.4711,-.0223,-.1074;3.9546,-1.7102,-1.8432;2.603,1.0127,-.4414;4.6011,.2188,.6749;2.8617,2.2946,.0396;4.8613,1.5142,1.1184;3.9915,2.5578,.8095;.667,3.1569,-.3368;-.0116,2.4898,.6827;-.0134,3.6974,-1.4226;-1.3954,2.3583,.5999;-1.4009,3.5644,-1.4898;-2.0948,2.8923,-.4839;-1.2934,-1.6938,1.5683;-.559,-1.6635,-1.4464;-1.564,-4.7911,1.3959;-.145,-3.7954,1.7471;-.102,-4.9603,.4128;-1.5996,-4.5762,-1.6463;-2.4847,-3.0597,-1.838;-3.0405,-4.2649,-.6663;-2.9521,-.9851,-.9711;3.5089,-2.163,.1414;1.7281,.8263,-1.0504;5.2671,-.5956,.9373;5.7369,1.7103,1.7267;4.1687,3.5657,1.1655;.5375,2.0795,1.5218;.5442,4.2109,-2.1971;-1.9259,1.8451,1.3926;-1.9364,3.9838,-2.3344;-3.1717,2.7859,-.5409; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-beta CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2863.7839921757 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 -0.0569284818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931205 0.000000 6.548755 7.235164 0.000000 5.244128 6.804860 2.259619 0.000000 7.315191 7.622437 5.064721 5.500356 0.000000 9.855444 10.322049 3.320241 5.172871 6.373949 0.000000 4.456474 5.230317 3.594701 3.179848 7.367159 6.607999 0.000000 3.182061 4.113220 3.728977 2.997552 6.391281 7.008761 1.514824 0.000000 4.639211 5.245501 2.327318 2.410489 5.909806 5.526142 1.533242 1.529287 0.000000 5.026075 6.385044 4.105990 3.144792 8.185222 6.896145 1.515633 2.589339 2.640751 0.000000 5.233103 5.307647 4.519440 4.610601 8.343945 7.188977 1.516758 2.625635 2.585528 2.535240 0.000000 2.730296 2.705985 4.736888 4.319397 6.536351 7.931022 2.614209 1.471937 2.582116 3.870918 3.058073 0.000000 5.342688 6.381981 1.366170 1.210404 5.331675 4.621309 2.620115 2.587356 1.473702 3.056026 3.859680 3.798898 0.000000 1.750035 1.752261 5.875296 5.164597 6.913558 9.109429 3.745944 2.493704 3.807792 4.783561 4.187322 1.330907 4.859062 0.000000 7.526623 8.454511 1.441376 2.668703 4.947611 2.620138 4.855803 4.944136 3.668923 5.076775 5.874323 6.015305 2.385373 7.058122 0.000000 7.511083 8.483372 2.471441 3.138238 3.678899 3.464581 5.721227 5.414973 4.379043 6.047585 6.849289 6.320418 3.112298 7.174000 1.524246 0.000000 8.802871 9.444710 2.311690 4.049708 5.645502 1.151895 5.742676 6.036224 4.605695 6.012167 6.497396 7.020019 3.565048 8.156061 1.468574 2.468996 0.000000 6.990529 7.644910 2.823341 3.576803 2.422856 4.240569 5.750615 5.161807 4.272321 6.375358 6.799674 5.773722 3.339199 6.526546 2.524774 1.391580 3.347543 0.000000 8.368366 9.602834 3.729833 3.930675 4.163687 4.069741 6.842294 6.525160 5.601411 6.957723 8.059771 7.494205 4.231778 8.250690 2.520918 1.395333 3.237288 2.422583 0.000000 7.392744 8.063843 4.200476 4.604507 1.382713 5.354229 6.887196 6.091810 5.430469 7.513197 7.976255 6.545214 4.557402 7.082939 3.800879 2.400282 4.558333 1.393452 2.781789 0.000000 8.722179 9.942846 4.857238 4.902921 3.647424 5.207485 7.830136 7.292438 6.532824 8.027525 9.078100 8.108811 5.255652 8.705036 3.801544 2.407449 4.470986 2.790091 1.393629 2.402442 0.000000 8.270902 9.236702 5.055420 5.193919 2.370739 5.770999 7.856094 7.107692 6.467416 8.279754 9.048030 7.691757 5.397688 8.177733 4.311345 2.787146 5.025324 2.424861 2.420825 1.392286 1.393288 0.000000 6.245670 6.291447 4.981346 5.314781 1.391544 6.857485 6.663031 5.545726 5.278177 7.637019 7.546981 5.447860 5.026921 5.722823 5.251180 4.245420 6.063582 2.890838 5.013337 2.387861 4.733823 3.567255 0.000000 4.945869 5.388504 4.814945 4.600871 2.426838 7.246650 5.878682 4.604241 4.650768 6.773996 6.882269 4.524856 4.481707 4.646198 5.234194 4.366281 6.304864 3.206502 5.141466 2.950798 4.988703 4.005639 1.394549 0.000000 6.750931 6.167082 5.670352 6.318455 2.378841 7.377831 7.158850 6.074859 5.804931 8.314624 7.803745 5.695324 5.822779 5.949246 6.108917 5.263908 6.720525 3.875094 6.147708 3.517372 5.914956 4.724424 1.390675 2.427003 0.000000 4.035014 4.073957 5.368992 5.073846 3.685477 8.088112 5.600876 4.195633 4.590684 6.640960 6.436262 3.711283 4.843458 3.578119 6.080982 5.463549 7.151497 4.345346 6.367175 4.294228 6.334648 5.394611 2.401782 1.392493 2.791703 0.000000 6.105284 5.053634 6.150026 6.667364 3.657130 8.212194 6.930419 5.767439 5.756329 8.203047 7.413139 5.069374 6.104617 5.151939 6.850403 6.205859 7.525203 4.862278 7.204395 4.703280 7.086748 5.947924 2.402398 2.793637 1.395477 2.412787 0.000000 4.758895 3.848531 6.013765 6.114702 4.168551 8.540139 6.170970 4.859427 5.178856 7.400861 6.722214 4.044791 5.661671 3.904766 6.839347 6.294176 7.721831 5.060073 7.302465 5.019767 7.270132 6.231198 2.778353 2.421301 2.421106 1.396058 1.394676 0.000000 2.776219 4.476560 4.010838 2.645262 6.331192 7.314995 2.193158 1.083606 2.203465 2.681231 3.513403 2.176302 2.701232 2.734727 5.002282 5.320005 6.259384 5.152285 6.261147 5.958976 6.955156 6.825083 5.567964 4.464359 6.296778 4.167457 6.083770 5.087816 0.000000 5.192929 5.207203 2.426306 3.280187 5.780379 5.314642 2.222918 2.241498 1.082571 3.519783 2.687641 2.755187 2.156520 4.046470 3.857428 4.552853 4.531241 4.262623 5.888130 5.438357 6.786423 6.604146 5.096112 4.699232 5.388651 4.589289 5.295408 4.903066 3.103055 0.000000 4.953091 6.378703 5.183851 4.104693 9.070727 7.969603 2.142735 3.081398 3.520286 1.094401 2.757010 4.133377 4.094213 4.850059 6.164953 7.096055 7.102035 7.377241 7.976764 8.463686 9.006579 9.231108 8.435063 7.478672 9.077616 7.195491 8.841241 7.927718 3.113812 4.344088 0.000000 4.856190 6.622373 3.974925 2.469242 7.752783 6.813725 2.180765 2.722854 2.830097 1.089818 3.491256 4.133485 2.792735 4.914787 4.726478 5.545383 5.834780 5.954695 6.307872 7.003126 7.324579 7.638835 7.303159 6.376090 8.136722 6.383306 8.137611 7.314593 2.401492 3.862022 1.768766 0.000000 6.105802 7.307332 4.067224 3.492643 8.622602 6.436850 2.156400 3.466850 3.086900 1.094888 2.804962 4.735180 3.307122 5.758308 4.938897 6.117353 5.666468 6.612392 7.000872 7.845852 8.188501 8.569476 8.187984 7.455609 8.850632 7.434364 8.830523 8.150987 3.663943 3.812493 1.769938 1.771818 0.000000 6.274952 6.372750 4.551808 4.909254 8.842230 6.822169 2.150277 3.505790 3.077729 2.752603 1.094178 4.095529 4.118580 5.266857 5.829076 6.986991 6.253099 7.095670 8.174894 8.363782 9.299398 9.390621 8.164105 7.607519 8.427254 7.292031 8.144501 7.574562 4.328416 3.099453 3.049996 3.773687 2.574931 0.000000 5.302606 4.812434 4.612452 5.031724 8.012361 7.216908 2.186226 2.817656 2.712761 3.493840 1.091214 2.797437 4.120877 3.958866 6.038462 6.906062 6.579252 6.664840 8.202048 7.796069 9.144707 8.972567 7.129760 6.577846 7.206885 6.040274 6.721223 6.116514 3.858495 2.410690 3.782015 4.343835 3.788957 1.766342 0.000000 5.100215 5.204408 5.526258 5.323609 9.174740 8.249969 2.152738 3.076029 3.467815 2.814498 1.094733 3.310219 4.730439 4.181989 6.853144 7.791938 7.539486 7.730029 8.960940 8.852250 9.951012 9.908406 8.302889 7.524705 8.551881 6.940936 8.041439 7.221692 3.828371 3.678916 2.590280 3.798591 3.206735 1.770238 1.770428 0.000000 3.697721 2.792756 4.816471 4.891907 6.658520 7.801089 2.938818 2.199830 2.785071 4.381025 2.929823 1.084118 4.135863 2.056859 6.179304 6.552179 6.999198 5.927127 7.823701 6.751160 8.465354 7.995990 5.536825 4.843254 5.546698 4.008734 4.834580 4.000798 3.114867 2.532392 4.692005 4.813132 5.083376 3.896252 2.296474 3.295128 0.000000 7.653048 8.897962 2.083073 2.458234 5.732870 3.130612 4.904905 5.126524 3.971970 4.790986 6.025400 6.367257 2.574546 7.376602 1.093668 2.155424 2.083786 3.353409 2.674095 4.505548 4.037947 4.792178 6.050371 5.859683 7.014120 6.686125 7.718193 7.572896 5.031728 4.395297 5.849411 4.312072 4.575754 5.925863 6.375446 6.925751 6.661068 0.000000 6.524118 6.854850 2.478570 3.561597 2.672406 4.319092 5.136705 4.539253 3.608976 5.975688 6.039613 5.000146 3.000944 5.827740 2.732974 2.155844 3.466989 1.082136 3.405870 2.151516 3.872200 3.402936 2.658372 2.966011 3.378603 3.850502 4.181034 4.382223 4.726271 3.403886 6.955368 5.717857 6.243011 6.372989 5.785276 6.986261 5.019111 3.677984 0.000000 8.941771 10.333823 4.075555 4.157253 5.247871 4.014385 7.114139 6.980971 6.015878 7.020315 8.337925 8.085451 4.570793 8.890103 2.716548 2.155317 3.270470 3.403653 1.084283 3.865942 2.156026 3.404011 6.071737 6.119587 7.203001 7.295742 8.225499 8.269407 6.681658 6.384821 8.029780 6.339188 6.939278 8.346929 8.594514 9.222409 8.446846 2.486257 4.300835 0.000000 9.529675 10.896449 5.819645 5.709872 4.514699 5.906993 8.745175 8.226579 7.507594 8.825043 10.033202 9.084633 6.182255 9.635567 4.668946 3.391070 5.255528 3.874124 2.149575 3.384511 1.084037 2.146178 5.661729 5.894309 6.850779 7.249759 8.045627 8.223137 7.812702 7.815972 9.781681 8.056637 8.961948 10.233310 10.151649 10.884553 9.489070 4.741261 4.956230 2.482131 0.000000 8.770306 9.709288 6.102699 6.143239 2.575153 6.771207 8.773368 7.919391 7.392557 9.220131 9.970057 8.397835 6.385919 8.758283 5.394685 3.870449 6.077265 3.398741 3.410117 2.142800 2.165798 1.083519 3.832268 4.343435 4.919944 5.721607 6.170198 6.511991 7.593369 7.517797 10.136710 8.551671 9.565478 10.366719 9.858271 10.800334 8.716702 5.856777 4.286129 4.309829 2.493314 0.000000 4.880054 5.892156 4.659586 4.046047 2.669801 7.132002 5.799072 4.561541 4.628901 6.472252 6.981085 4.769339 4.201809 4.896794 4.898871 3.959607 6.112494 3.042869 4.548959 2.765022 4.379321 3.559002 2.152231 1.083498 3.404496 2.159486 3.877083 3.407671 4.194321 4.901303 7.185900 5.918669 7.155301 7.674768 6.843538 7.605384 5.271039 5.360436 3.099086 5.465137 5.216589 3.939768 0.000000 7.820246 7.119533 6.122765 7.031549 2.582094 7.357328 7.943641 6.967831 6.536066 9.106488 8.523222 6.626074 6.481952 6.958014 6.436755 5.554648 6.842214 4.189227 6.375233 3.747722 6.074761 4.863756 2.141655 3.400607 1.083755 3.875259 2.168378 3.411544 7.240220 6.023990 9.919161 8.951639 9.557229 9.061535 7.884479 9.329155 6.381649 7.408419 3.764583 7.431858 6.972346 4.986046 4.286416 0.000000 3.023142 3.542180 5.636666 4.945002 4.562504 8.597543 5.285198 3.790587 4.520491 6.217631 6.179102 3.285792 4.861964 2.879396 6.407740 5.904671 7.595453 4.956567 6.764777 4.995369 6.800854 5.988621 3.381536 2.141121 3.874773 1.083115 3.396979 2.155476 3.599275 4.715748 6.645989 5.925514 7.113363 7.111497 5.899643 6.543174 3.827546 6.867863 4.511930 7.609463 7.671307 6.336936 2.477877 4.958275 0.000000 6.819047 5.332351 6.907370 7.596703 4.523664 8.798615 7.582877 6.494910 6.467471 8.935388 7.883327 5.654031 6.939178 5.719569 7.661939 7.088764 8.207799 5.746070 8.122223 5.613431 8.014393 6.859840 3.384035 3.878101 2.147390 3.397852 1.084471 2.154327 6.919559 5.880278 9.542149 8.965688 9.534689 8.594214 7.082266 8.487846 5.251707 8.576990 5.004728 9.141427 8.974485 7.049590 4.961530 2.494764 4.297046 0.000000 4.519857 3.053051 6.689293 6.716173 5.252013 9.337581 6.305840 4.998314 5.528869 7.584591 6.688900 3.914831 6.233245 3.547494 7.643289 7.225017 8.526137 6.041600 8.275529 6.081060 8.300585 7.292879 3.861911 3.401605 3.403320 2.153969 2.154491 1.083560 5.295726 5.238603 7.984120 7.596627 8.386690 7.608778 6.027070 7.053157 3.801834 8.341906 5.301611 9.210454 9.255360 7.576346 4.302478 4.310596 2.485026 2.485443 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9147,.2197,2.0057;-4.88,1.2547,-.5612;1.6133,-1.9298,-.7705;.7776,-2.0214,1.3269;2.523,3.0034,-.0726;4.5297,-2.6695,-2.1746;-1.7962,-2.9609,-.2869;-1.9629,-1.5402,.2117;-.7054,-1.9215,-.5708;-1.5629,-4.0411,.7504;-2.5851,-3.4401,-1.4905;-2.9188,-.6027,-.3998;.5889,-1.9608,.1328;-3.7753,.1719,.2619;2.9471,-1.9236,-.2242;3.3613,-.558,.3114;3.8175,-2.3461,-1.329;2.7248,.5902,-.1499;4.3905,-.475,1.25;3.1105,1.8286,.3593;4.7852,.7753,1.7223;4.1447,1.933,1.2856;1.1569,3.0117,-.3377;.2418,2.4856,.5736;.7342,3.6225,-1.5133;-1.1189,2.5689,.2894;-.6325,3.7053,-1.7827;-1.5616,3.1763,-.8871;-1.7985,-1.4226,1.2763;-.6415,-1.5869,-1.5983;-2.5269,-4.4434,1.0768;-1.0342,-3.6717,1.6288;-.9837,-4.8642,.3193;-2.089,-4.3064,-1.9385;-2.6867,-2.6763,-2.2631;-3.5889,-3.7487,-1.1814;-2.9408,-.5319,-1.4813;3.0245,-2.6712,.5704;1.9285,.5262,-.8799;4.8747,-1.3759,1.61;5.5837,.8488,2.4517;4.4256,2.9101,1.6603;.5923,2.0173,1.4856;1.4717,4.0222,-2.1996;-1.8325,2.1657,.9974;-.9676,4.1804,-2.6982;-2.622,3.2374,-1.101; 0.1936045 0.1156976 0.0853036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.11D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.71D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 755 755 755 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97154230552 -2050.97154231 1 2.043978330802e+03 -1.054569801628e+04 3.587020303377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1341.400S 2024-10-10T02:00:55.000 -101.57508 -101.57330 -19.19361 -19.17128 -19.13313 -14.33567 -10.32498 -10.29236 -10.28968 -10.24832 -10.24182 -10.23503 -10.21179 -10.20774 -10.20374 -10.20325 -10.20180 -10.18655 -10.18639 -10.18336 -10.18230 -10.18079 -10.18048 -10.17929 -10.17844 -10.17481 -10.16375 -10.16080 -9.48957 -9.48778 -7.25434 -7.25265 -7.24429 -7.24396 -7.24239 -7.24220 -1.13317 -1.08882 -1.04773 -0.93590 -0.92573 -0.89728 -0.88047 -0.86212 -0.84537 -0.81743 -0.77624 -0.77147 -0.75812 -0.75596 -0.74085 -0.73022 -0.69594 -0.67517 -0.64632 -0.62828 -0.61797 -0.60036 -0.59483 -0.57474 -0.56436 -0.56001 -0.53953 -0.52405 -0.51882 -0.50243 -0.49632 -0.49234 -0.48855 -0.48397 -0.47915 -0.46867 -0.45840 -0.44959 -0.44449 -0.44105 -0.43288 -0.42981 -0.42106 -0.41599 -0.41035 -0.40708 -0.40314 -0.39896 -0.39428 -0.38683 -0.38528 -0.38165 -0.37509 -0.37352 -0.36722 -0.36459 -0.36006 -0.35700 -0.35208 -0.34893 -0.33928 -0.33600 -0.33211 -0.32910 -0.32372 -0.30769 -0.29368 -0.27262 -0.26429 -0.26302 -0.24891 -0.23474 -0.04102 -0.03431 -0.02701 -0.02070 -0.01969 -0.01401 -0.01141 -0.00162 0.00086 0.01034 0.01327 0.01569 0.01777 0.01963 0.02599 0.02713 0.03332 0.03644 0.04199 0.04270 0.04526 0.04939 0.05083 0.05396 0.06037 0.06414 0.06734 0.06973 0.07160 0.07229 0.07622 0.08224 0.08236 0.08801 0.09232 0.09359 0.09677 0.09997 0.10079 0.10286 0.10530 0.10787 0.11283 0.11409 0.11660 0.12017 0.12266 0.12475 0.12746 0.13041 0.13124 0.13302 0.13489 0.13956 0.14064 0.14368 0.14698 0.14790 0.14972 0.15233 0.15447 0.15695 0.16051 0.16204 0.16647 0.16783 0.16871 0.17347 0.17492 0.17737 0.18128 0.18360 0.18797 0.18952 0.19140 0.19374 0.19698 0.19916 0.20131 0.20338 0.20614 0.20800 0.21062 0.21136 0.21473 0.21591 0.21972 0.22295 0.22394 0.22499 0.22632 0.22854 0.23220 0.23530 0.23825 0.23892 0.23981 0.24172 0.24395 0.24606 0.24862 0.25187 0.25312 0.25444 0.25701 0.25986 0.26076 0.26313 0.26399 0.26597 0.27039 0.27086 0.27319 0.27493 0.27653 0.27795 0.28185 0.28455 0.28502 0.29203 0.29506 0.29522 0.29831 0.30285 0.30520 0.30775 0.30989 0.31227 0.31326 0.31813 0.32256 0.32531 0.32991 0.33115 0.33306 0.33639 0.34393 0.34627 0.34795 0.35183 0.35398 0.35803 0.36125 0.36534 0.36779 0.37108 0.37441 0.37827 0.38256 0.38576 0.39091 0.39402 0.39745 0.40162 0.40359 0.41202 0.41762 0.42013 0.43260 0.44253 0.44507 0.45591 0.46125 0.46405 0.46960 0.47765 0.48063 0.48846 0.49315 0.49437 0.49787 0.50594 0.51466 0.52325 0.52955 0.53368 0.53684 0.54032 0.54142 0.54937 0.55533 0.55993 0.56247 0.56733 0.57171 0.57289 0.57892 0.58331 0.58561 0.59272 0.59518 0.59787 0.60529 0.60837 0.61035 0.62418 0.62883 0.63148 0.63652 0.63756 0.64663 0.64881 0.65894 0.65968 0.66357 0.66858 0.66920 0.67311 0.67689 0.68308 0.68538 0.68586 0.69015 0.69334 0.70007 0.70296 0.70668 0.70913 0.71149 0.71439 0.71795 0.72500 0.72867 0.73399 0.73724 0.73944 0.74524 0.75081 0.75273 0.75587 0.75856 0.76989 0.77199 0.77568 0.77760 0.77863 0.79077 0.79492 0.80192 0.80395 0.80695 0.81443 0.81763 0.82133 0.82396 0.82883 0.83403 0.83743 0.84051 0.84895 0.85251 0.85560 0.86638 0.87198 0.87648 0.88117 0.89276 0.89677 0.89824 0.90460 0.91107 0.91542 0.92130 0.92538 0.93162 0.93555 0.94269 0.94691 0.95091 0.95205 0.95558 0.96338 0.96737 0.97426 0.98225 0.98303 0.98932 0.99131 0.99654 1.00984 1.01077 1.02262 1.03079 1.03566 1.03664 1.04420 1.04786 1.05823 1.06290 1.06644 1.07314 1.08202 1.08774 1.08900 1.09517 1.10668 1.11511 1.12694 1.13055 1.13968 1.14526 1.14963 1.15886 1.17061 1.18187 1.19054 1.19388 1.20276 1.22167 1.23177 1.24009 1.24862 1.26777 1.28163 1.29653 1.29821 1.31531 1.31840 1.32733 1.33945 1.34107 1.34958 1.36108 1.36304 1.36972 1.39410 1.40647 1.41904 1.42784 1.43629 1.45470 1.45728 1.46460 1.47195 1.47747 1.49224 1.49285 1.50028 1.50746 1.51818 1.52129 1.52358 1.53217 1.53482 1.54030 1.55758 1.56514 1.56769 1.57355 1.57680 1.58412 1.58603 1.59453 1.60072 1.60901 1.61590 1.62068 1.62582 1.63828 1.64663 1.65825 1.66034 1.66510 1.66667 1.67279 1.68226 1.68269 1.69448 1.69850 1.71184 1.71365 1.72487 1.72994 1.74015 1.74144 1.74998 1.75887 1.76212 1.76798 1.77052 1.77189 1.78714 1.79737 1.80692 1.81529 1.82282 1.83474 1.84141 1.84597 1.85175 1.86479 1.87360 1.87999 1.89474 1.90321 1.90792 1.91551 1.92377 1.92956 1.93663 1.93727 1.94999 1.95324 1.95875 1.96809 1.97578 1.98364 1.98581 1.99525 2.00142 2.00951 2.01204 2.02348 2.02704 2.03355 2.03597 2.03894 2.05548 2.06213 2.07696 2.07972 2.08737 2.09278 2.10059 2.10885 2.11086 2.11531 2.12606 2.14239 2.15334 2.17628 2.19539 2.20277 2.20694 2.23366 2.24316 2.24719 2.27029 2.27267 2.28279 2.29874 2.31721 2.32934 2.33654 2.33937 2.34195 2.35779 2.35965 2.38700 2.39950 2.41095 2.41339 2.42155 2.43570 2.45063 2.45914 2.47466 2.48783 2.49115 2.49865 2.51026 2.51732 2.52624 2.53126 2.55151 2.56409 2.57667 2.59688 2.61719 2.62038 2.62744 2.62907 2.63876 2.64979 2.65835 2.66675 2.67168 2.67435 2.68753 2.70755 2.72178 2.72296 2.72578 2.73078 2.73491 2.74006 2.74879 2.75467 2.76492 2.76901 2.77244 2.77610 2.78493 2.78678 2.79818 2.80211 2.81123 2.81975 2.82509 2.83466 2.84204 2.85181 2.86005 2.86632 2.88021 2.88258 2.89311 2.89728 2.90333 2.91538 2.91779 2.92836 2.94248 2.94646 2.95499 2.97404 2.97513 2.99202 2.99898 3.00658 3.03300 3.05030 3.05737 3.06814 3.07358 3.09243 3.09835 3.11154 3.11426 3.11938 3.13839 3.15803 3.16677 3.17620 3.18317 3.18666 3.20226 3.20900 3.22440 3.24162 3.25631 3.28080 3.30040 3.34421 3.35506 3.37305 3.37774 3.38677 3.39754 3.41785 3.45716 3.47563 3.53015 3.54835 3.56060 3.57722 3.61696 3.62221 3.64825 3.65371 3.67338 3.69500 3.70743 3.72587 3.78682 3.80414 3.82917 3.83810 3.85641 3.89075 3.95938 3.96935 4.00103 4.01398 4.02354 4.04086 4.06839 4.10241 4.14413 4.15983 4.16813 4.17924 4.18408 4.23433 4.24357 4.31252 4.32443 4.53286 4.55479 4.61778 4.84491 4.85167 5.10883 5.14575 5.16604 5.30049 5.42237 5.44529 5.66107 5.87760 5.89725 9.77929 9.80657 23.53800 23.59359 23.62254 23.76244 23.79722 23.86524 23.87999 23.94519 23.96146 23.96223 23.96946 23.98313 23.99292 24.00863 24.07144 24.07713 24.09029 24.10150 24.18186 24.18857 24.19701 24.35455 25.92578 25.94799 25.99948 26.10814 26.62870 26.70770 35.87896 49.92801 49.98575 50.01997 215.77638 215.80434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.192750 0.266325 0.177926 -0.220970 -0.001037 -0.337038 0.275272 0.133125 0.234501 -0.576569 -0.528950 -0.734400 -1.115991 -0.088388 0.921708 0.970877 -0.462938 0.623686 -0.224599 -1.409384 -0.330341 -0.214418 -0.526406 0.113862 -0.180937 0.273230 -0.177793 -0.371112 0.191447 0.195842 0.165486 0.158505 0.162072 0.168566 0.152236 0.165691 0.193592 0.249136 0.188605 0.157781 0.169460 0.164582 0.175139 0.161818 0.162426 0.163777 0.171850 -0.00000 -2.8387 -1.5935 0.6462 3.3189 -194.0190 -177.8148 -181.6110 14.6978 27.9811 -8.3283 -9.5374 6.6668 2.8706 14.6978 27.9811 -8.3283 -40.1946 -50.2631 19.4255 -61.0120 34.8172 111.2273 -47.0022 46.6904 3.5520 -38.4195 -10418.9690 -5817.8703 -1586.5842 339.2422 716.0265 113.9678 -159.0414 117.6134 -93.9533 -2689.1766 -1990.2307 -1217.6417 -213.2217 186.1419 145.4241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9715423 RMSD=5.475e-09 Dipole=-0.9561651,-0.7962529,0.3959243 Quadrupole=-3.6828962,8.0825685,-4.3996723,7.927434,22.4083502,-4.0153039 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.5093007986 -0.4087408583 2.6386180842 0 -4.989700876 0.4697587288 0.2661474127 0 1.8183998712 -1.6490544502 -0.9618561616 0 1.3237716567 -1.8787109533 1.2309679161 0 2.0415594112 3.3634685844 -0.271778971 0 4.5766598176 -1.9142326488 -2.7909778515 0 -1.2808693658 -3.2071198429 -0.0190749676 0 -1.5916888678 -1.8322783479 0.5358058376 0 -0.418703021 -2.0075647614 -0.4296456395 0 -0.7327820615 -4.2405577392 0.9446411015 0 -2.1533246577 -3.8006110622 -1.108636086 0 -2.7610477968 -1.0552731015 0.0936956711 0 0.9549283287 -1.8445253864 0.0786385645 0 -3.6212785022 -0.4279074843 0.8922746043 0 3.2004908439 -1.4343324242 -0.6135991667 0 3.4711477602 -0.0223164674 -0.1073573017 0 3.9546188171 -1.7102469094 -1.8431815812 0 2.6030060869 1.0126770284 -0.4414424053 0 4.6011495208 0.2188494415 0.6748769681 0 2.8616690214 2.2946444331 0.0395567374 0 4.8613470279 1.5141523356 1.1183743725 0 3.9914825903 2.5577782803 0.8094551194 0 0.6669689863 3.1569154069 -0.3368239047 0 -0.0115732017 2.4898398272 0.6826655103 0 -0.0134383587 3.6974391755 -1.4225760304 0 -1.39536466 2.3582680216 0.5999242755 0 -1.4009334347 3.5643931588 -1.4897576131 0 -2.0948387223 2.8922496707 -0.4838555954 0 -1.2933722337 -1.6938362279 1.5682995527 0 -0.5589783309 -1.6634730047 -1.4464466904 0 -1.5640409808 -4.7910688696 1.3959284443 0 -0.144976613 -3.7953530127 1.7471258847 0 -0.1019962301 -4.9603360413 0.4128441396 0 -1.5995602487 -4.5761805923 -1.6462810217 0 -2.484747795 -3.0597225794 -1.8380126174 0 -3.0405460309 -4.2649282441 -0.6662686357 0 -2.9520835603 -0.9851281899 -0.9711501924 0 3.5089293511 -2.1630056609 0.1413920315 0 1.7280847749 0.8262871305 -1.0503674911 0 5.2671288563 -0.5955830548 0.9372526742 0 5.7369270593 1.7102974341 1.7266685855 0 4.1687274285 3.5656737003 1.1654683174 0 0.5374550029 2.0795224392 1.521817494 0 0.5441979791 4.210870405 -2.1971438318 0 -1.925915374 1.8450598824 1.3925600295 0 -1.9364182096 3.9838155253 -2.3343987557 0 -3.1716566544 2.785895627 -0.5409107084 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5093,-.4087,2.6386;-4.9897,.4698,.2661;1.8184,-1.6491,-.9619;1.3238,-1.8787,1.231;2.0416,3.3635,-.2718;4.5767,-1.9142,-2.791;-1.2809,-3.2071,-.0191;-1.5917,-1.8323,.5358;-.4187,-2.0076,-.4296;-.7328,-4.2406,.9446;-2.1533,-3.8006,-1.1086;-2.761,-1.0553,.0937;.9549,-1.8445,.0786;-3.6213,-.4279,.8923;3.2005,-1.4343,-.6136;3.4711,-.0223,-.1074;3.9546,-1.7102,-1.8432;2.603,1.0127,-.4414;4.6011,.2188,.6749;2.8617,2.2946,.0396;4.8613,1.5142,1.1184;3.9915,2.5578,.8095;.667,3.1569,-.3368;-.0116,2.4898,.6827;-.0134,3.6974,-1.4226;-1.3954,2.3583,.5999;-1.4009,3.5644,-1.4898;-2.0948,2.8923,-.4839;-1.2934,-1.6938,1.5683;-.559,-1.6635,-1.4464;-1.564,-4.7911,1.3959;-.145,-3.7954,1.7471;-.102,-4.9603,.4128;-1.5996,-4.5762,-1.6463;-2.4847,-3.0597,-1.838;-3.0405,-4.2649,-.6663;-2.9521,-.9851,-.9711;3.5089,-2.163,.1414;1.7281,.8263,-1.0504;5.2671,-.5956,.9373;5.7369,1.7103,1.7267;4.1687,3.5657,1.1655;.5375,2.0795,1.5218;.5442,4.2109,-2.1971;-1.9259,1.8451,1.3926;-1.9364,3.9838,-2.3344;-3.1717,2.7859,-.5409; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-beta CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2863.7839921757 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 -0.0569284818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931205 0.000000 6.548755 7.235164 0.000000 5.244128 6.804860 2.259619 0.000000 7.315191 7.622437 5.064721 5.500356 0.000000 9.855444 10.322049 3.320241 5.172871 6.373949 0.000000 4.456474 5.230317 3.594701 3.179848 7.367159 6.607999 0.000000 3.182061 4.113220 3.728977 2.997552 6.391281 7.008761 1.514824 0.000000 4.639211 5.245501 2.327318 2.410489 5.909806 5.526142 1.533242 1.529287 0.000000 5.026075 6.385044 4.105990 3.144792 8.185222 6.896145 1.515633 2.589339 2.640751 0.000000 5.233103 5.307647 4.519440 4.610601 8.343945 7.188977 1.516758 2.625635 2.585528 2.535240 0.000000 2.730296 2.705985 4.736888 4.319397 6.536351 7.931022 2.614209 1.471937 2.582116 3.870918 3.058073 0.000000 5.342688 6.381981 1.366170 1.210404 5.331675 4.621309 2.620115 2.587356 1.473702 3.056026 3.859680 3.798898 0.000000 1.750035 1.752261 5.875296 5.164597 6.913558 9.109429 3.745944 2.493704 3.807792 4.783561 4.187322 1.330907 4.859062 0.000000 7.526623 8.454511 1.441376 2.668703 4.947611 2.620138 4.855803 4.944136 3.668923 5.076775 5.874323 6.015305 2.385373 7.058122 0.000000 7.511083 8.483372 2.471441 3.138238 3.678899 3.464581 5.721227 5.414973 4.379043 6.047585 6.849289 6.320418 3.112298 7.174000 1.524246 0.000000 8.802871 9.444710 2.311690 4.049708 5.645502 1.151895 5.742676 6.036224 4.605695 6.012167 6.497396 7.020019 3.565048 8.156061 1.468574 2.468996 0.000000 6.990529 7.644910 2.823341 3.576803 2.422856 4.240569 5.750615 5.161807 4.272321 6.375358 6.799674 5.773722 3.339199 6.526546 2.524774 1.391580 3.347543 0.000000 8.368366 9.602834 3.729833 3.930675 4.163687 4.069741 6.842294 6.525160 5.601411 6.957723 8.059771 7.494205 4.231778 8.250690 2.520918 1.395333 3.237288 2.422583 0.000000 7.392744 8.063843 4.200476 4.604507 1.382713 5.354229 6.887196 6.091810 5.430469 7.513197 7.976255 6.545214 4.557402 7.082939 3.800879 2.400282 4.558333 1.393452 2.781789 0.000000 8.722179 9.942846 4.857238 4.902921 3.647424 5.207485 7.830136 7.292438 6.532824 8.027525 9.078100 8.108811 5.255652 8.705036 3.801544 2.407449 4.470986 2.790091 1.393629 2.402442 0.000000 8.270902 9.236702 5.055420 5.193919 2.370739 5.770999 7.856094 7.107692 6.467416 8.279754 9.048030 7.691757 5.397688 8.177733 4.311345 2.787146 5.025324 2.424861 2.420825 1.392286 1.393288 0.000000 6.245670 6.291447 4.981346 5.314781 1.391544 6.857485 6.663031 5.545726 5.278177 7.637019 7.546981 5.447860 5.026921 5.722823 5.251180 4.245420 6.063582 2.890838 5.013337 2.387861 4.733823 3.567255 0.000000 4.945869 5.388504 4.814945 4.600871 2.426838 7.246650 5.878682 4.604241 4.650768 6.773996 6.882269 4.524856 4.481707 4.646198 5.234194 4.366281 6.304864 3.206502 5.141466 2.950798 4.988703 4.005639 1.394549 0.000000 6.750931 6.167082 5.670352 6.318455 2.378841 7.377831 7.158850 6.074859 5.804931 8.314624 7.803745 5.695324 5.822779 5.949246 6.108917 5.263908 6.720525 3.875094 6.147708 3.517372 5.914956 4.724424 1.390675 2.427003 0.000000 4.035014 4.073957 5.368992 5.073846 3.685477 8.088112 5.600876 4.195633 4.590684 6.640960 6.436262 3.711283 4.843458 3.578119 6.080982 5.463549 7.151497 4.345346 6.367175 4.294228 6.334648 5.394611 2.401782 1.392493 2.791703 0.000000 6.105284 5.053634 6.150026 6.667364 3.657130 8.212194 6.930419 5.767439 5.756329 8.203047 7.413139 5.069374 6.104617 5.151939 6.850403 6.205859 7.525203 4.862278 7.204395 4.703280 7.086748 5.947924 2.402398 2.793637 1.395477 2.412787 0.000000 4.758895 3.848531 6.013765 6.114702 4.168551 8.540139 6.170970 4.859427 5.178856 7.400861 6.722214 4.044791 5.661671 3.904766 6.839347 6.294176 7.721831 5.060073 7.302465 5.019767 7.270132 6.231198 2.778353 2.421301 2.421106 1.396058 1.394676 0.000000 2.776219 4.476560 4.010838 2.645262 6.331192 7.314995 2.193158 1.083606 2.203465 2.681231 3.513403 2.176302 2.701232 2.734727 5.002282 5.320005 6.259384 5.152285 6.261147 5.958976 6.955156 6.825083 5.567964 4.464359 6.296778 4.167457 6.083770 5.087816 0.000000 5.192929 5.207203 2.426306 3.280187 5.780379 5.314642 2.222918 2.241498 1.082571 3.519783 2.687641 2.755187 2.156520 4.046470 3.857428 4.552853 4.531241 4.262623 5.888130 5.438357 6.786423 6.604146 5.096112 4.699232 5.388651 4.589289 5.295408 4.903066 3.103055 0.000000 4.953091 6.378703 5.183851 4.104693 9.070727 7.969603 2.142735 3.081398 3.520286 1.094401 2.757010 4.133377 4.094213 4.850059 6.164953 7.096055 7.102035 7.377241 7.976764 8.463686 9.006579 9.231108 8.435063 7.478672 9.077616 7.195491 8.841241 7.927718 3.113812 4.344088 0.000000 4.856190 6.622373 3.974925 2.469242 7.752783 6.813725 2.180765 2.722854 2.830097 1.089818 3.491256 4.133485 2.792735 4.914787 4.726478 5.545383 5.834780 5.954695 6.307872 7.003126 7.324579 7.638835 7.303159 6.376090 8.136722 6.383306 8.137611 7.314593 2.401492 3.862022 1.768766 0.000000 6.105802 7.307332 4.067224 3.492643 8.622602 6.436850 2.156400 3.466850 3.086900 1.094888 2.804962 4.735180 3.307122 5.758308 4.938897 6.117353 5.666468 6.612392 7.000872 7.845852 8.188501 8.569476 8.187984 7.455609 8.850632 7.434364 8.830523 8.150987 3.663943 3.812493 1.769938 1.771818 0.000000 6.274952 6.372750 4.551808 4.909254 8.842230 6.822169 2.150277 3.505790 3.077729 2.752603 1.094178 4.095529 4.118580 5.266857 5.829076 6.986991 6.253099 7.095670 8.174894 8.363782 9.299398 9.390621 8.164105 7.607519 8.427254 7.292031 8.144501 7.574562 4.328416 3.099453 3.049996 3.773687 2.574931 0.000000 5.302606 4.812434 4.612452 5.031724 8.012361 7.216908 2.186226 2.817656 2.712761 3.493840 1.091214 2.797437 4.120877 3.958866 6.038462 6.906062 6.579252 6.664840 8.202048 7.796069 9.144707 8.972567 7.129760 6.577846 7.206885 6.040274 6.721223 6.116514 3.858495 2.410690 3.782015 4.343835 3.788957 1.766342 0.000000 5.100215 5.204408 5.526258 5.323609 9.174740 8.249969 2.152738 3.076029 3.467815 2.814498 1.094733 3.310219 4.730439 4.181989 6.853144 7.791938 7.539486 7.730029 8.960940 8.852250 9.951012 9.908406 8.302889 7.524705 8.551881 6.940936 8.041439 7.221692 3.828371 3.678916 2.590280 3.798591 3.206735 1.770238 1.770428 0.000000 3.697721 2.792756 4.816471 4.891907 6.658520 7.801089 2.938818 2.199830 2.785071 4.381025 2.929823 1.084118 4.135863 2.056859 6.179304 6.552179 6.999198 5.927127 7.823701 6.751160 8.465354 7.995990 5.536825 4.843254 5.546698 4.008734 4.834580 4.000798 3.114867 2.532392 4.692005 4.813132 5.083376 3.896252 2.296474 3.295128 0.000000 7.653048 8.897962 2.083073 2.458234 5.732870 3.130612 4.904905 5.126524 3.971970 4.790986 6.025400 6.367257 2.574546 7.376602 1.093668 2.155424 2.083786 3.353409 2.674095 4.505548 4.037947 4.792178 6.050371 5.859683 7.014120 6.686125 7.718193 7.572896 5.031728 4.395297 5.849411 4.312072 4.575754 5.925863 6.375446 6.925751 6.661068 0.000000 6.524118 6.854850 2.478570 3.561597 2.672406 4.319092 5.136705 4.539253 3.608976 5.975688 6.039613 5.000146 3.000944 5.827740 2.732974 2.155844 3.466989 1.082136 3.405870 2.151516 3.872200 3.402936 2.658372 2.966011 3.378603 3.850502 4.181034 4.382223 4.726271 3.403886 6.955368 5.717857 6.243011 6.372989 5.785276 6.986261 5.019111 3.677984 0.000000 8.941771 10.333823 4.075555 4.157253 5.247871 4.014385 7.114139 6.980971 6.015878 7.020315 8.337925 8.085451 4.570793 8.890103 2.716548 2.155317 3.270470 3.403653 1.084283 3.865942 2.156026 3.404011 6.071737 6.119587 7.203001 7.295742 8.225499 8.269407 6.681658 6.384821 8.029780 6.339188 6.939278 8.346929 8.594514 9.222409 8.446846 2.486257 4.300835 0.000000 9.529675 10.896449 5.819645 5.709872 4.514699 5.906993 8.745175 8.226579 7.507594 8.825043 10.033202 9.084633 6.182255 9.635567 4.668946 3.391070 5.255528 3.874124 2.149575 3.384511 1.084037 2.146178 5.661729 5.894309 6.850779 7.249759 8.045627 8.223137 7.812702 7.815972 9.781681 8.056637 8.961948 10.233310 10.151649 10.884553 9.489070 4.741261 4.956230 2.482131 0.000000 8.770306 9.709288 6.102699 6.143239 2.575153 6.771207 8.773368 7.919391 7.392557 9.220131 9.970057 8.397835 6.385919 8.758283 5.394685 3.870449 6.077265 3.398741 3.410117 2.142800 2.165798 1.083519 3.832268 4.343435 4.919944 5.721607 6.170198 6.511991 7.593369 7.517797 10.136710 8.551671 9.565478 10.366719 9.858271 10.800334 8.716702 5.856777 4.286129 4.309829 2.493314 0.000000 4.880054 5.892156 4.659586 4.046047 2.669801 7.132002 5.799072 4.561541 4.628901 6.472252 6.981085 4.769339 4.201809 4.896794 4.898871 3.959607 6.112494 3.042869 4.548959 2.765022 4.379321 3.559002 2.152231 1.083498 3.404496 2.159486 3.877083 3.407671 4.194321 4.901303 7.185900 5.918669 7.155301 7.674768 6.843538 7.605384 5.271039 5.360436 3.099086 5.465137 5.216589 3.939768 0.000000 7.820246 7.119533 6.122765 7.031549 2.582094 7.357328 7.943641 6.967831 6.536066 9.106488 8.523222 6.626074 6.481952 6.958014 6.436755 5.554648 6.842214 4.189227 6.375233 3.747722 6.074761 4.863756 2.141655 3.400607 1.083755 3.875259 2.168378 3.411544 7.240220 6.023990 9.919161 8.951639 9.557229 9.061535 7.884479 9.329155 6.381649 7.408419 3.764583 7.431858 6.972346 4.986046 4.286416 0.000000 3.023142 3.542180 5.636666 4.945002 4.562504 8.597543 5.285198 3.790587 4.520491 6.217631 6.179102 3.285792 4.861964 2.879396 6.407740 5.904671 7.595453 4.956567 6.764777 4.995369 6.800854 5.988621 3.381536 2.141121 3.874773 1.083115 3.396979 2.155476 3.599275 4.715748 6.645989 5.925514 7.113363 7.111497 5.899643 6.543174 3.827546 6.867863 4.511930 7.609463 7.671307 6.336936 2.477877 4.958275 0.000000 6.819047 5.332351 6.907370 7.596703 4.523664 8.798615 7.582877 6.494910 6.467471 8.935388 7.883327 5.654031 6.939178 5.719569 7.661939 7.088764 8.207799 5.746070 8.122223 5.613431 8.014393 6.859840 3.384035 3.878101 2.147390 3.397852 1.084471 2.154327 6.919559 5.880278 9.542149 8.965688 9.534689 8.594214 7.082266 8.487846 5.251707 8.576990 5.004728 9.141427 8.974485 7.049590 4.961530 2.494764 4.297046 0.000000 4.519857 3.053051 6.689293 6.716173 5.252013 9.337581 6.305840 4.998314 5.528869 7.584591 6.688900 3.914831 6.233245 3.547494 7.643289 7.225017 8.526137 6.041600 8.275529 6.081060 8.300585 7.292879 3.861911 3.401605 3.403320 2.153969 2.154491 1.083560 5.295726 5.238603 7.984120 7.596627 8.386690 7.608778 6.027070 7.053157 3.801834 8.341906 5.301611 9.210454 9.255360 7.576346 4.302478 4.310596 2.485026 2.485443 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9147,.2197,2.0057;-4.88,1.2547,-.5612;1.6133,-1.9298,-.7705;.7776,-2.0214,1.3269;2.523,3.0034,-.0726;4.5297,-2.6695,-2.1746;-1.7962,-2.9609,-.2869;-1.9629,-1.5402,.2117;-.7054,-1.9215,-.5708;-1.5629,-4.0411,.7504;-2.5851,-3.4401,-1.4905;-2.9188,-.6027,-.3998;.5889,-1.9608,.1328;-3.7753,.1719,.2619;2.9471,-1.9236,-.2242;3.3613,-.558,.3114;3.8175,-2.3461,-1.329;2.7248,.5902,-.1499;4.3905,-.475,1.25;3.1105,1.8286,.3593;4.7852,.7753,1.7223;4.1447,1.933,1.2856;1.1569,3.0117,-.3377;.2418,2.4856,.5736;.7342,3.6225,-1.5133;-1.1189,2.5689,.2894;-.6325,3.7053,-1.7827;-1.5616,3.1763,-.8871;-1.7985,-1.4226,1.2763;-.6415,-1.5869,-1.5983;-2.5269,-4.4434,1.0768;-1.0342,-3.6717,1.6288;-.9837,-4.8642,.3193;-2.089,-4.3064,-1.9385;-2.6867,-2.6763,-2.2631;-3.5889,-3.7487,-1.1814;-2.9408,-.5319,-1.4813;3.0245,-2.6712,.5704;1.9285,.5262,-.8799;4.8747,-1.3759,1.61;5.5837,.8488,2.4517;4.4256,2.9101,1.6603;.5923,2.0173,1.4856;1.4717,4.0222,-2.1996;-1.8325,2.1657,.9974;-.9676,4.1804,-2.6982;-2.622,3.2374,-1.101; 0.1936045 0.1156976 0.0853036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.11D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.71D-07 NBFU= 745 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 755 755 755 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97154230552 -2050.97154231 1 2.043978330802e+03 -1.054569801628e+04 3.587020303377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5734 271.10 0.0522 0.000 105 111 0.11609 108 109 0.66928 -2050.80347295 2 Singlet-A 4.8814 253.99 0.0790 0.000 108 110 0.67637 108 111 -0.16410 3 Singlet-A 5.0205 246.95 0.0871 0.000 108 109 0.11428 108 110 0.15311 108 111 0.64951 4 Singlet-A 5.0587 245.09 0.0250 0.000 104 111 -0.13248 105 115 -0.15392 106 109 0.12711 106 111 -0.12161 107 109 -0.17724 108 112 -0.20575 108 113 0.52127 108 115 -0.12418 5 Singlet-A 5.1204 242.14 0.1104 0.000 107 109 0.42252 107 110 0.32399 107 112 0.36335 108 111 -0.12576 108 113 0.19299 6 Singlet-A 5.2241 237.33 0.0288 0.000 106 109 -0.13715 107 109 0.45098 107 110 -0.12837 107 112 -0.39194 107 113 -0.16690 107 114 -0.12728 108 112 -0.17183 7 Singlet-A 5.2888 234.43 0.0891 0.000 106 109 0.14993 107 109 -0.13430 107 110 0.53455 107 112 -0.25161 107 114 -0.21994 108 112 -0.13756 108 113 -0.11339 8 Singlet-A 5.3467 231.89 0.0012 0.000 104 109 -0.10705 104 111 -0.11094 105 109 -0.17855 106 109 0.39816 107 109 0.18715 107 110 -0.11943 108 112 0.33279 108 114 -0.22793 108 115 -0.10297 9 Singlet-A 5.3575 231.42 0.0067 0.000 105 109 0.10560 106 109 -0.23933 107 109 -0.11905 107 110 0.13574 107 112 -0.14465 108 112 0.46244 108 113 0.25686 108 114 -0.20421 108 115 0.13334 10 Singlet-A 5.4470 227.62 0.0075 0.000 105 109 -0.12715 106 109 0.17158 106 110 -0.15911 108 112 0.11834 108 113 0.16506 108 114 0.44681 108 115 0.36205 PT57532.500S 2024-10-10T06:01:54.000 -101.57508 -101.57330 -19.19361 -19.17128 -19.13313 -14.33567 -10.32498 -10.29236 -10.28968 -10.24832 -10.24182 -10.23503 -10.21179 -10.20774 -10.20374 -10.20325 -10.20180 -10.18655 -10.18639 -10.18336 -10.18230 -10.18079 -10.18048 -10.17929 -10.17844 -10.17481 -10.16375 -10.16080 -9.48957 -9.48778 -7.25434 -7.25265 -7.24429 -7.24396 -7.24239 -7.24220 -1.13317 -1.08882 -1.04773 -0.93590 -0.92573 -0.89728 -0.88047 -0.86212 -0.84537 -0.81743 -0.77624 -0.77147 -0.75812 -0.75596 -0.74085 -0.73022 -0.69594 -0.67517 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0.58561 0.59272 0.59518 0.59787 0.60529 0.60837 0.61035 0.62418 0.62883 0.63148 0.63652 0.63756 0.64663 0.64881 0.65894 0.65968 0.66357 0.66858 0.66920 0.67311 0.67689 0.68308 0.68538 0.68586 0.69015 0.69334 0.70007 0.70296 0.70668 0.70913 0.71149 0.71439 0.71795 0.72500 0.72867 0.73399 0.73724 0.73944 0.74524 0.75081 0.75273 0.75587 0.75856 0.76989 0.77199 0.77568 0.77760 0.77863 0.79077 0.79492 0.80192 0.80395 0.80695 0.81443 0.81763 0.82133 0.82396 0.82883 0.83403 0.83743 0.84051 0.84895 0.85251 0.85560 0.86638 0.87198 0.87648 0.88117 0.89276 0.89677 0.89824 0.90460 0.91107 0.91542 0.92130 0.92538 0.93162 0.93555 0.94269 0.94691 0.95091 0.95205 0.95558 0.96338 0.96737 0.97426 0.98225 0.98303 0.98932 0.99131 0.99654 1.00984 1.01077 1.02262 1.03079 1.03566 1.03664 1.04420 1.04786 1.05823 1.06290 1.06644 1.07314 1.08202 1.08774 1.08900 1.09517 1.10668 1.11511 1.12694 1.13055 1.13968 1.14526 1.14963 1.15886 1.17061 1.18187 1.19054 1.19388 1.20276 1.22167 1.23177 1.24009 1.24862 1.26777 1.28163 1.29653 1.29821 1.31531 1.31840 1.32733 1.33945 1.34107 1.34958 1.36108 1.36304 1.36972 1.39410 1.40647 1.41904 1.42784 1.43629 1.45470 1.45728 1.46460 1.47195 1.47747 1.49224 1.49285 1.50028 1.50746 1.51818 1.52129 1.52358 1.53217 1.53482 1.54030 1.55758 1.56514 1.56769 1.57355 1.57680 1.58412 1.58603 1.59453 1.60072 1.60901 1.61590 1.62068 1.62582 1.63828 1.64663 1.65825 1.66034 1.66510 1.66667 1.67279 1.68226 1.68269 1.69448 1.69850 1.71184 1.71365 1.72487 1.72994 1.74015 1.74144 1.74998 1.75887 1.76212 1.76798 1.77052 1.77189 1.78714 1.79737 1.80692 1.81529 1.82282 1.83474 1.84141 1.84597 1.85175 1.86479 1.87360 1.87999 1.89474 1.90321 1.90792 1.91551 1.92377 1.92956 1.93663 1.93727 1.94999 1.95324 1.95875 1.96809 1.97578 1.98364 1.98581 1.99525 2.00142 2.00951 2.01204 2.02348 2.02704 2.03355 2.03597 2.03894 2.05548 2.06213 2.07696 2.07972 2.08737 2.09278 2.10059 2.10885 2.11086 2.11531 2.12606 2.14239 2.15334 2.17628 2.19539 2.20277 2.20694 2.23366 2.24316 2.24719 2.27029 2.27267 2.28279 2.29874 2.31721 2.32934 2.33654 2.33937 2.34195 2.35779 2.35965 2.38700 2.39950 2.41095 2.41339 2.42155 2.43570 2.45063 2.45914 2.47466 2.48783 2.49115 2.49865 2.51026 2.51732 2.52624 2.53126 2.55151 2.56409 2.57667 2.59688 2.61719 2.62038 2.62744 2.62907 2.63876 2.64979 2.65835 2.66675 2.67168 2.67435 2.68753 2.70755 2.72178 2.72296 2.72578 2.73078 2.73491 2.74006 2.74879 2.75467 2.76492 2.76901 2.77244 2.77610 2.78493 2.78678 2.79818 2.80211 2.81123 2.81975 2.82509 2.83466 2.84204 2.85181 2.86005 2.86632 2.88021 2.88258 2.89311 2.89728 2.90333 2.91538 2.91779 2.92836 2.94248 2.94646 2.95499 2.97404 2.97513 2.99202 2.99898 3.00658 3.03300 3.05030 3.05737 3.06814 3.07358 3.09243 3.09835 3.11154 3.11426 3.11938 3.13839 3.15803 3.16677 3.17620 3.18317 3.18666 3.20226 3.20900 3.22440 3.24162 3.25631 3.28080 3.30040 3.34421 3.35506 3.37305 3.37774 3.38677 3.39754 3.41785 3.45716 3.47563 3.53015 3.54835 3.56060 3.57722 3.61696 3.62221 3.64825 3.65371 3.67338 3.69500 3.70743 3.72587 3.78682 3.80414 3.82917 3.83810 3.85641 3.89075 3.95938 3.96935 4.00103 4.01398 4.02354 4.04086 4.06839 4.10241 4.14413 4.15983 4.16813 4.17924 4.18408 4.23433 4.24357 4.31252 4.32443 4.53286 4.55479 4.61778 4.84491 4.85167 5.10883 5.14575 5.16604 5.30049 5.42237 5.44529 5.66107 5.87760 5.89725 9.77929 9.80657 23.53800 23.59359 23.62254 23.76244 23.79722 23.86524 23.87999 23.94519 23.96146 23.96223 23.96946 23.98313 23.99292 24.00863 24.07144 24.07713 24.09029 24.10150 24.18186 24.18857 24.19701 24.35455 25.92578 25.94799 25.99948 26.10814 26.62870 26.70770 35.87896 49.92801 49.98575 50.01997 215.77638 215.80434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.192750 0.266325 0.177926 -0.220970 -0.001037 -0.337038 0.275272 0.133125 0.234501 -0.576569 -0.528950 -0.734400 -1.115991 -0.088388 0.921708 0.970877 -0.462938 0.623686 -0.224599 -1.409384 -0.330341 -0.214418 -0.526406 0.113862 -0.180937 0.273230 -0.177793 -0.371112 0.191447 0.195842 0.165486 0.158505 0.162072 0.168566 0.152236 0.165691 0.193592 0.249136 0.188605 0.157781 0.169460 0.164582 0.175139 0.161818 0.162426 0.163777 0.171850 -0.00000 -2.8387 -1.5935 0.6462 3.3189 -194.0190 -177.8148 -181.6110 14.6978 27.9811 -8.3283 -9.5374 6.6668 2.8706 14.6978 27.9811 -8.3283 -40.1946 -50.2631 19.4255 -61.0120 34.8172 111.2273 -47.0022 46.6904 3.5520 -38.4195 -10418.9690 -5817.8703 -1586.5842 339.2422 716.0265 113.9678 -159.0414 117.6134 -93.9533 -2689.1766 -1990.2307 -1217.6417 -213.2217 186.1419 145.4241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9715423 RMSD=5.484e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.5093007986 -0.4087408583 2.6386180842 0 -4.989700876 0.4697587288 0.2661474127 0 1.8183998712 -1.6490544502 -0.9618561616 0 1.3237716567 -1.8787109533 1.2309679161 0 2.0415594112 3.3634685844 -0.271778971 0 4.5766598176 -1.9142326488 -2.7909778515 0 -1.2808693658 -3.2071198429 -0.0190749676 0 -1.5916888678 -1.8322783479 0.5358058376 0 -0.418703021 -2.0075647614 -0.4296456395 0 -0.7327820615 -4.2405577392 0.9446411015 0 -2.1533246577 -3.8006110622 -1.108636086 0 -2.7610477968 -1.0552731015 0.0936956711 0 0.9549283287 -1.8445253864 0.0786385645 0 -3.6212785022 -0.4279074843 0.8922746043 0 3.2004908439 -1.4343324242 -0.6135991667 0 3.4711477602 -0.0223164674 -0.1073573017 0 3.9546188171 -1.7102469094 -1.8431815812 0 2.6030060869 1.0126770284 -0.4414424053 0 4.6011495208 0.2188494415 0.6748769681 0 2.8616690214 2.2946444331 0.0395567374 0 4.8613470279 1.5141523356 1.1183743725 0 3.9914825903 2.5577782803 0.8094551194 0 0.6669689863 3.1569154069 -0.3368239047 0 -0.0115732017 2.4898398272 0.6826655103 0 -0.0134383587 3.6974391755 -1.4225760304 0 -1.39536466 2.3582680216 0.5999242755 0 -1.4009334347 3.5643931588 -1.4897576131 0 -2.0948387223 2.8922496707 -0.4838555954 0 -1.2933722337 -1.6938362279 1.5682995527 0 -0.5589783309 -1.6634730047 -1.4464466904 0 -1.5640409808 -4.7910688696 1.3959284443 0 -0.144976613 -3.7953530127 1.7471258847 0 -0.1019962301 -4.9603360413 0.4128441396 0 -1.5995602487 -4.5761805923 -1.6462810217 0 -2.484747795 -3.0597225794 -1.8380126174 0 -3.0405460309 -4.2649282441 -0.6662686357 0 -2.9520835603 -0.9851281899 -0.9711501924 0 3.5089293511 -2.1630056609 0.1413920315 0 1.7280847749 0.8262871305 -1.0503674911 0 5.2671288563 -0.5955830548 0.9372526742 0 5.7369270593 1.7102974341 1.7266685855 0 4.1687274285 3.5656737003 1.1654683174 0 0.5374550029 2.0795224392 1.521817494 0 0.5441979791 4.210870405 -2.1971438318 0 -1.925915374 1.8450598824 1.3925600295 0 -1.9364182096 3.9838155253 -2.3343987557 0 -3.1716566544 2.785895627 -0.5409107084 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5093,-.4087,2.6386;-4.9897,.4698,.2661;1.8184,-1.6491,-.9619;1.3238,-1.8787,1.231;2.0416,3.3635,-.2718;4.5767,-1.9142,-2.791;-1.2809,-3.2071,-.0191;-1.5917,-1.8323,.5358;-.4187,-2.0076,-.4296;-.7328,-4.2406,.9446;-2.1533,-3.8006,-1.1086;-2.761,-1.0553,.0937;.9549,-1.8445,.0786;-3.6213,-.4279,.8923;3.2005,-1.4343,-.6136;3.4711,-.0223,-.1074;3.9546,-1.7102,-1.8432;2.603,1.0127,-.4414;4.6011,.2188,.6749;2.8617,2.2946,.0396;4.8613,1.5142,1.1184;3.9915,2.5578,.8095;.667,3.1569,-.3368;-.0116,2.4898,.6827;-.0134,3.6974,-1.4226;-1.3954,2.3583,.5999;-1.4009,3.5644,-1.4898;-2.0948,2.8923,-.4839;-1.2934,-1.6938,1.5683;-.559,-1.6635,-1.4464;-1.564,-4.7911,1.3959;-.145,-3.7954,1.7471;-.102,-4.9603,.4128;-1.5996,-4.5762,-1.6463;-2.4847,-3.0597,-1.838;-3.0405,-4.2649,-.6663;-2.9521,-.9851,-.9711;3.5089,-2.163,.1414;1.7281,.8263,-1.0504;5.2671,-.5956,.9373;5.7369,1.7103,1.7267;4.1687,3.5657,1.1655;.5375,2.0795,1.5218;.5442,4.2109,-2.1971;-1.9259,1.8451,1.3926;-1.9364,3.9838,-2.3344;-3.1717,2.7859,-.5409; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-beta CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2863.7839921757 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 -0.0569284818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931205 0.000000 6.548755 7.235164 0.000000 5.244128 6.804860 2.259619 0.000000 7.315191 7.622437 5.064721 5.500356 0.000000 9.855444 10.322049 3.320241 5.172871 6.373949 0.000000 4.456474 5.230317 3.594701 3.179848 7.367159 6.607999 0.000000 3.182061 4.113220 3.728977 2.997552 6.391281 7.008761 1.514824 0.000000 4.639211 5.245501 2.327318 2.410489 5.909806 5.526142 1.533242 1.529287 0.000000 5.026075 6.385044 4.105990 3.144792 8.185222 6.896145 1.515633 2.589339 2.640751 0.000000 5.233103 5.307647 4.519440 4.610601 8.343945 7.188977 1.516758 2.625635 2.585528 2.535240 0.000000 2.730296 2.705985 4.736888 4.319397 6.536351 7.931022 2.614209 1.471937 2.582116 3.870918 3.058073 0.000000 5.342688 6.381981 1.366170 1.210404 5.331675 4.621309 2.620115 2.587356 1.473702 3.056026 3.859680 3.798898 0.000000 1.750035 1.752261 5.875296 5.164597 6.913558 9.109429 3.745944 2.493704 3.807792 4.783561 4.187322 1.330907 4.859062 0.000000 7.526623 8.454511 1.441376 2.668703 4.947611 2.620138 4.855803 4.944136 3.668923 5.076775 5.874323 6.015305 2.385373 7.058122 0.000000 7.511083 8.483372 2.471441 3.138238 3.678899 3.464581 5.721227 5.414973 4.379043 6.047585 6.849289 6.320418 3.112298 7.174000 1.524246 0.000000 8.802871 9.444710 2.311690 4.049708 5.645502 1.151895 5.742676 6.036224 4.605695 6.012167 6.497396 7.020019 3.565048 8.156061 1.468574 2.468996 0.000000 6.990529 7.644910 2.823341 3.576803 2.422856 4.240569 5.750615 5.161807 4.272321 6.375358 6.799674 5.773722 3.339199 6.526546 2.524774 1.391580 3.347543 0.000000 8.368366 9.602834 3.729833 3.930675 4.163687 4.069741 6.842294 6.525160 5.601411 6.957723 8.059771 7.494205 4.231778 8.250690 2.520918 1.395333 3.237288 2.422583 0.000000 7.392744 8.063843 4.200476 4.604507 1.382713 5.354229 6.887196 6.091810 5.430469 7.513197 7.976255 6.545214 4.557402 7.082939 3.800879 2.400282 4.558333 1.393452 2.781789 0.000000 8.722179 9.942846 4.857238 4.902921 3.647424 5.207485 7.830136 7.292438 6.532824 8.027525 9.078100 8.108811 5.255652 8.705036 3.801544 2.407449 4.470986 2.790091 1.393629 2.402442 0.000000 8.270902 9.236702 5.055420 5.193919 2.370739 5.770999 7.856094 7.107692 6.467416 8.279754 9.048030 7.691757 5.397688 8.177733 4.311345 2.787146 5.025324 2.424861 2.420825 1.392286 1.393288 0.000000 6.245670 6.291447 4.981346 5.314781 1.391544 6.857485 6.663031 5.545726 5.278177 7.637019 7.546981 5.447860 5.026921 5.722823 5.251180 4.245420 6.063582 2.890838 5.013337 2.387861 4.733823 3.567255 0.000000 4.945869 5.388504 4.814945 4.600871 2.426838 7.246650 5.878682 4.604241 4.650768 6.773996 6.882269 4.524856 4.481707 4.646198 5.234194 4.366281 6.304864 3.206502 5.141466 2.950798 4.988703 4.005639 1.394549 0.000000 6.750931 6.167082 5.670352 6.318455 2.378841 7.377831 7.158850 6.074859 5.804931 8.314624 7.803745 5.695324 5.822779 5.949246 6.108917 5.263908 6.720525 3.875094 6.147708 3.517372 5.914956 4.724424 1.390675 2.427003 0.000000 4.035014 4.073957 5.368992 5.073846 3.685477 8.088112 5.600876 4.195633 4.590684 6.640960 6.436262 3.711283 4.843458 3.578119 6.080982 5.463549 7.151497 4.345346 6.367175 4.294228 6.334648 5.394611 2.401782 1.392493 2.791703 0.000000 6.105284 5.053634 6.150026 6.667364 3.657130 8.212194 6.930419 5.767439 5.756329 8.203047 7.413139 5.069374 6.104617 5.151939 6.850403 6.205859 7.525203 4.862278 7.204395 4.703280 7.086748 5.947924 2.402398 2.793637 1.395477 2.412787 0.000000 4.758895 3.848531 6.013765 6.114702 4.168551 8.540139 6.170970 4.859427 5.178856 7.400861 6.722214 4.044791 5.661671 3.904766 6.839347 6.294176 7.721831 5.060073 7.302465 5.019767 7.270132 6.231198 2.778353 2.421301 2.421106 1.396058 1.394676 0.000000 2.776219 4.476560 4.010838 2.645262 6.331192 7.314995 2.193158 1.083606 2.203465 2.681231 3.513403 2.176302 2.701232 2.734727 5.002282 5.320005 6.259384 5.152285 6.261147 5.958976 6.955156 6.825083 5.567964 4.464359 6.296778 4.167457 6.083770 5.087816 0.000000 5.192929 5.207203 2.426306 3.280187 5.780379 5.314642 2.222918 2.241498 1.082571 3.519783 2.687641 2.755187 2.156520 4.046470 3.857428 4.552853 4.531241 4.262623 5.888130 5.438357 6.786423 6.604146 5.096112 4.699232 5.388651 4.589289 5.295408 4.903066 3.103055 0.000000 4.953091 6.378703 5.183851 4.104693 9.070727 7.969603 2.142735 3.081398 3.520286 1.094401 2.757010 4.133377 4.094213 4.850059 6.164953 7.096055 7.102035 7.377241 7.976764 8.463686 9.006579 9.231108 8.435063 7.478672 9.077616 7.195491 8.841241 7.927718 3.113812 4.344088 0.000000 4.856190 6.622373 3.974925 2.469242 7.752783 6.813725 2.180765 2.722854 2.830097 1.089818 3.491256 4.133485 2.792735 4.914787 4.726478 5.545383 5.834780 5.954695 6.307872 7.003126 7.324579 7.638835 7.303159 6.376090 8.136722 6.383306 8.137611 7.314593 2.401492 3.862022 1.768766 0.000000 6.105802 7.307332 4.067224 3.492643 8.622602 6.436850 2.156400 3.466850 3.086900 1.094888 2.804962 4.735180 3.307122 5.758308 4.938897 6.117353 5.666468 6.612392 7.000872 7.845852 8.188501 8.569476 8.187984 7.455609 8.850632 7.434364 8.830523 8.150987 3.663943 3.812493 1.769938 1.771818 0.000000 6.274952 6.372750 4.551808 4.909254 8.842230 6.822169 2.150277 3.505790 3.077729 2.752603 1.094178 4.095529 4.118580 5.266857 5.829076 6.986991 6.253099 7.095670 8.174894 8.363782 9.299398 9.390621 8.164105 7.607519 8.427254 7.292031 8.144501 7.574562 4.328416 3.099453 3.049996 3.773687 2.574931 0.000000 5.302606 4.812434 4.612452 5.031724 8.012361 7.216908 2.186226 2.817656 2.712761 3.493840 1.091214 2.797437 4.120877 3.958866 6.038462 6.906062 6.579252 6.664840 8.202048 7.796069 9.144707 8.972567 7.129760 6.577846 7.206885 6.040274 6.721223 6.116514 3.858495 2.410690 3.782015 4.343835 3.788957 1.766342 0.000000 5.100215 5.204408 5.526258 5.323609 9.174740 8.249969 2.152738 3.076029 3.467815 2.814498 1.094733 3.310219 4.730439 4.181989 6.853144 7.791938 7.539486 7.730029 8.960940 8.852250 9.951012 9.908406 8.302889 7.524705 8.551881 6.940936 8.041439 7.221692 3.828371 3.678916 2.590280 3.798591 3.206735 1.770238 1.770428 0.000000 3.697721 2.792756 4.816471 4.891907 6.658520 7.801089 2.938818 2.199830 2.785071 4.381025 2.929823 1.084118 4.135863 2.056859 6.179304 6.552179 6.999198 5.927127 7.823701 6.751160 8.465354 7.995990 5.536825 4.843254 5.546698 4.008734 4.834580 4.000798 3.114867 2.532392 4.692005 4.813132 5.083376 3.896252 2.296474 3.295128 0.000000 7.653048 8.897962 2.083073 2.458234 5.732870 3.130612 4.904905 5.126524 3.971970 4.790986 6.025400 6.367257 2.574546 7.376602 1.093668 2.155424 2.083786 3.353409 2.674095 4.505548 4.037947 4.792178 6.050371 5.859683 7.014120 6.686125 7.718193 7.572896 5.031728 4.395297 5.849411 4.312072 4.575754 5.925863 6.375446 6.925751 6.661068 0.000000 6.524118 6.854850 2.478570 3.561597 2.672406 4.319092 5.136705 4.539253 3.608976 5.975688 6.039613 5.000146 3.000944 5.827740 2.732974 2.155844 3.466989 1.082136 3.405870 2.151516 3.872200 3.402936 2.658372 2.966011 3.378603 3.850502 4.181034 4.382223 4.726271 3.403886 6.955368 5.717857 6.243011 6.372989 5.785276 6.986261 5.019111 3.677984 0.000000 8.941771 10.333823 4.075555 4.157253 5.247871 4.014385 7.114139 6.980971 6.015878 7.020315 8.337925 8.085451 4.570793 8.890103 2.716548 2.155317 3.270470 3.403653 1.084283 3.865942 2.156026 3.404011 6.071737 6.119587 7.203001 7.295742 8.225499 8.269407 6.681658 6.384821 8.029780 6.339188 6.939278 8.346929 8.594514 9.222409 8.446846 2.486257 4.300835 0.000000 9.529675 10.896449 5.819645 5.709872 4.514699 5.906993 8.745175 8.226579 7.507594 8.825043 10.033202 9.084633 6.182255 9.635567 4.668946 3.391070 5.255528 3.874124 2.149575 3.384511 1.084037 2.146178 5.661729 5.894309 6.850779 7.249759 8.045627 8.223137 7.812702 7.815972 9.781681 8.056637 8.961948 10.233310 10.151649 10.884553 9.489070 4.741261 4.956230 2.482131 0.000000 8.770306 9.709288 6.102699 6.143239 2.575153 6.771207 8.773368 7.919391 7.392557 9.220131 9.970057 8.397835 6.385919 8.758283 5.394685 3.870449 6.077265 3.398741 3.410117 2.142800 2.165798 1.083519 3.832268 4.343435 4.919944 5.721607 6.170198 6.511991 7.593369 7.517797 10.136710 8.551671 9.565478 10.366719 9.858271 10.800334 8.716702 5.856777 4.286129 4.309829 2.493314 0.000000 4.880054 5.892156 4.659586 4.046047 2.669801 7.132002 5.799072 4.561541 4.628901 6.472252 6.981085 4.769339 4.201809 4.896794 4.898871 3.959607 6.112494 3.042869 4.548959 2.765022 4.379321 3.559002 2.152231 1.083498 3.404496 2.159486 3.877083 3.407671 4.194321 4.901303 7.185900 5.918669 7.155301 7.674768 6.843538 7.605384 5.271039 5.360436 3.099086 5.465137 5.216589 3.939768 0.000000 7.820246 7.119533 6.122765 7.031549 2.582094 7.357328 7.943641 6.967831 6.536066 9.106488 8.523222 6.626074 6.481952 6.958014 6.436755 5.554648 6.842214 4.189227 6.375233 3.747722 6.074761 4.863756 2.141655 3.400607 1.083755 3.875259 2.168378 3.411544 7.240220 6.023990 9.919161 8.951639 9.557229 9.061535 7.884479 9.329155 6.381649 7.408419 3.764583 7.431858 6.972346 4.986046 4.286416 0.000000 3.023142 3.542180 5.636666 4.945002 4.562504 8.597543 5.285198 3.790587 4.520491 6.217631 6.179102 3.285792 4.861964 2.879396 6.407740 5.904671 7.595453 4.956567 6.764777 4.995369 6.800854 5.988621 3.381536 2.141121 3.874773 1.083115 3.396979 2.155476 3.599275 4.715748 6.645989 5.925514 7.113363 7.111497 5.899643 6.543174 3.827546 6.867863 4.511930 7.609463 7.671307 6.336936 2.477877 4.958275 0.000000 6.819047 5.332351 6.907370 7.596703 4.523664 8.798615 7.582877 6.494910 6.467471 8.935388 7.883327 5.654031 6.939178 5.719569 7.661939 7.088764 8.207799 5.746070 8.122223 5.613431 8.014393 6.859840 3.384035 3.878101 2.147390 3.397852 1.084471 2.154327 6.919559 5.880278 9.542149 8.965688 9.534689 8.594214 7.082266 8.487846 5.251707 8.576990 5.004728 9.141427 8.974485 7.049590 4.961530 2.494764 4.297046 0.000000 4.519857 3.053051 6.689293 6.716173 5.252013 9.337581 6.305840 4.998314 5.528869 7.584591 6.688900 3.914831 6.233245 3.547494 7.643289 7.225017 8.526137 6.041600 8.275529 6.081060 8.300585 7.292879 3.861911 3.401605 3.403320 2.153969 2.154491 1.083560 5.295726 5.238603 7.984120 7.596627 8.386690 7.608778 6.027070 7.053157 3.801834 8.341906 5.301611 9.210454 9.255360 7.576346 4.302478 4.310596 2.485026 2.485443 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9147,.2197,2.0057;-4.88,1.2547,-.5612;1.6133,-1.9298,-.7705;.7776,-2.0214,1.3269;2.523,3.0034,-.0726;4.5297,-2.6695,-2.1746;-1.7962,-2.9609,-.2869;-1.9629,-1.5402,.2117;-.7054,-1.9215,-.5708;-1.5629,-4.0411,.7504;-2.5851,-3.4401,-1.4905;-2.9188,-.6027,-.3998;.5889,-1.9608,.1328;-3.7753,.1719,.2619;2.9471,-1.9236,-.2242;3.3613,-.558,.3114;3.8175,-2.3461,-1.329;2.7248,.5902,-.1499;4.3905,-.475,1.25;3.1105,1.8286,.3593;4.7852,.7753,1.7223;4.1447,1.933,1.2856;1.1569,3.0117,-.3377;.2418,2.4856,.5736;.7342,3.6225,-1.5133;-1.1189,2.5689,.2894;-.6325,3.7053,-1.7827;-1.5616,3.1763,-.8871;-1.7985,-1.4226,1.2763;-.6415,-1.5869,-1.5983;-2.5269,-4.4434,1.0768;-1.0342,-3.6717,1.6288;-.9837,-4.8642,.3193;-2.089,-4.3064,-1.9385;-2.6867,-2.6763,-2.2631;-3.5889,-3.7487,-1.1814;-2.9408,-.5319,-1.4813;3.0245,-2.6712,.5704;1.9285,.5262,-.8799;4.8747,-1.3759,1.61;5.5837,.8488,2.4517;4.4256,2.9101,1.6603;.5923,2.0173,1.4856;1.4717,4.0222,-2.1996;-1.8325,2.1657,.9974;-.9676,4.1804,-2.6982;-2.622,3.2374,-1.101; 0.1936045 0.1156976 0.0853036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1279 RedAO= T EigKep= 1.07D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.29D-07 NBFU= 1274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1398 1398 1398 1398 1398 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97689620161 -2051.06000304288 -0.083106841276 -2051.05968782461 0.000315218274 -2051.06054691699 -0.000859092380 -2051.06058998943 -0.000043072441 -2051.06059494843 -0.000004958999 -2051.06059599140 -0.000001042973 -2051.06059607063 -0.000000079232 -2051.06059608686 -0.000000016229 -2051.06059608761 -0.000000000749 -2051.06059608752 0.000000000095 -2051.06059608774 -0.000000000218 -2051.06059609 12 2.043597403814e+03 -1.054586103909e+04 3.587475199395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.60723 6.65156 6.68878 6.77503 6.82347 6.93109 7.03293 7.05421 7.07756 7.09670 7.10187 7.10961 7.13394 7.14661 7.15532 7.18116 7.18663 7.19421 7.20406 7.21972 7.22485 7.23464 7.23895 7.24639 7.25853 7.28107 7.29039 7.29748 7.30959 7.31243 7.32121 7.32358 7.33345 7.33947 7.35172 7.36061 7.36341 7.37740 7.40560 7.42237 7.43325 7.44713 7.45326 7.45774 7.46454 7.46872 7.47499 7.48478 7.49651 7.50336 7.51414 7.54106 7.56102 7.56501 7.58746 7.60529 7.62936 7.63477 7.64631 7.65723 7.66938 7.68091 7.69383 7.70629 7.70824 7.72078 7.74366 7.76618 7.80565 7.83033 7.86999 7.87318 7.91031 7.91185 7.91865 7.94399 7.95404 7.95906 7.96411 7.97360 7.97864 7.98415 8.01092 8.02602 8.03416 8.04801 8.06414 8.09755 8.11489 8.12765 8.14197 8.16622 8.19996 8.22366 8.25313 8.26763 8.28455 8.29703 8.29776 8.31435 8.35121 8.36006 8.41346 8.45889 8.46759 8.49410 8.53839 8.59189 8.60260 8.62539 8.69671 8.72034 8.73361 8.87212 9.03595 9.38352 9.39961 10.04797 10.05991 10.19751 10.20040 10.88864 10.90060 11.17489 14.44205 14.44373 14.46453 14.48223 14.48862 14.49575 14.57395 14.63518 14.69616 14.81853 14.97572 15.06203 15.09583 15.11528 15.22995 23.98450 24.08117 24.08704 24.33175 24.44935 24.58040 24.61651 24.66926 24.74846 24.96770 24.97186 24.98051 24.99135 25.16570 25.24915 25.38518 25.39472 25.40663 25.41445 25.71813 25.80404 25.80953 26.12055 26.21658 26.62235 26.66707 27.83866 28.40230 37.01414 50.24565 50.29428 50.51055 216.07144 216.08833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.738269 -0.704533 -0.514837 -0.764998 -0.802584 -1.152419 0.354273 0.206090 -0.145217 -0.559548 -0.451040 0.790315 0.331317 0.258816 1.002765 0.935710 0.759387 -0.587241 -0.730024 0.491360 -0.071761 -0.511678 0.492652 -0.246284 -0.363697 0.106583 -0.140225 -0.323688 0.151041 0.139486 0.150031 0.169938 0.156472 0.152871 0.160663 0.158169 0.172056 0.190279 0.175199 0.160897 0.155344 0.162255 0.169282 0.160602 0.168734 0.151986 0.173473 -0.00000 -2.8384 -1.4460 0.6377 3.2487 -193.6449 -177.1319 -181.3011 15.2185 27.4192 -8.1067 -9.6189 6.8940 2.7249 15.2185 27.4192 -8.1067 -44.6228 -46.7676 19.8499 -59.9195 36.5242 110.6497 -47.2780 46.0066 3.9278 -38.6251 -10392.7208 -5801.9360 -1586.1299 346.1716 701.3191 119.4501 -155.1681 115.1837 -92.3987 -2683.7887 -1988.5959 -1218.2160 -213.4944 183.3073 144.2647 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 APULGAR 2024-10-10T00:00:00.000 0 Single Point Cypermethrin-beta CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0605961 RMSD=5.185e-09 Dipole=-0.96557,-0.7389166,0.3941334 Quadrupole=-3.9838194,8.3657768,-4.3819574,8.2717687,21.9996128,-3.9671566 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.5093007986 -0.4087408583 2.6386180842 0 -4.989700876 0.4697587288 0.2661474127 0 1.8183998712 -1.6490544502 -0.9618561616 0 1.3237716567 -1.8787109533 1.2309679161 0 2.0415594112 3.3634685844 -0.271778971 0 4.5766598176 -1.9142326488 -2.7909778515 0 -1.2808693658 -3.2071198429 -0.0190749676 0 -1.5916888678 -1.8322783479 0.5358058376 0 -0.418703021 -2.0075647614 -0.4296456395 0 -0.7327820615 -4.2405577392 0.9446411015 0 -2.1533246577 -3.8006110622 -1.108636086 0 -2.7610477968 -1.0552731015 0.0936956711 0 0.9549283287 -1.8445253864 0.0786385645 0 -3.6212785022 -0.4279074843 0.8922746043 0 3.2004908439 -1.4343324242 -0.6135991667 0 3.4711477602 -0.0223164674 -0.1073573017 0 3.9546188171 -1.7102469094 -1.8431815812 0 2.6030060869 1.0126770284 -0.4414424053 0 4.6011495208 0.2188494415 0.6748769681 0 2.8616690214 2.2946444331 0.0395567374 0 4.8613470279 1.5141523356 1.1183743725 0 3.9914825903 2.5577782803 0.8094551194 0 0.6669689863 3.1569154069 -0.3368239047 0 -0.0115732017 2.4898398272 0.6826655103 0 -0.0134383587 3.6974391755 -1.4225760304 0 -1.39536466 2.3582680216 0.5999242755 0 -1.4009334347 3.5643931588 -1.4897576131 0 -2.0948387223 2.8922496707 -0.4838555954 0 -1.2933722337 -1.6938362279 1.5682995527 0 -0.5589783309 -1.6634730047 -1.4464466904 0 -1.5640409808 -4.7910688696 1.3959284443 0 -0.144976613 -3.7953530127 1.7471258847 0 -0.1019962301 -4.9603360413 0.4128441396 0 -1.5995602487 -4.5761805923 -1.6462810217 0 -2.484747795 -3.0597225794 -1.8380126174 0 -3.0405460309 -4.2649282441 -0.6662686357 0 -2.9520835603 -0.9851281899 -0.9711501924 0 3.5089293511 -2.1630056609 0.1413920315 0 1.7280847749 0.8262871305 -1.0503674911 0 5.2671288563 -0.5955830548 0.9372526742 0 5.7369270593 1.7102974341 1.7266685855 0 4.1687274285 3.5656737003 1.1654683174 0 0.5374550029 2.0795224392 1.521817494 0 0.5441979791 4.210870405 -2.1971438318 0 -1.925915374 1.8450598824 1.3925600295 0 -1.9364182096 3.9838155253 -2.3343987557 0 -3.1716566544 2.785895627 -0.5409107084