Gaussian 16 GINC-BELVIS10 APULGAR Optimization Cypermethrin-theta CONF12 water EM64L-G16RevC.01 17-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 opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=water) Empiricaldispersion=gd3 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9095,1.0381,1.7706;-4.5776,1.844,-.5024;.6491,-2.0598,.3742;1.0266,-2.6886,-1.7572;3.1123,2.497,-.1134;2.1982,-2.4114,3.2798;-2.2734,-2.8765,-.3899;-2.0896,-1.4025,-.0935;-1.1856,-2.0834,-1.1241;-1.8879,-3.8607,.6972;-3.4398,-3.3445,-1.2383;-3.0383,-.3801,-.5594;.2536,-2.3091,-.8974;-3.4387,.6774,.1424;2.0491,-2.2829,.6684;2.9469,-1.1841,.1242;2.1132,-2.355,2.1325;2.5752,.1521,.284;4.1261,-1.5247,-.536;3.3918,1.1446,-.2528;4.9452,-.5147,-1.0382;4.5799,.8211,-.9063;1.7948,2.9539,-.1483;.8746,2.4831,-1.084;1.4635,3.9694,.7432;-.4017,3.0421,-1.1142;.1869,4.5279,.694;-.7482,4.0665,-.2317;-1.6112,-1.1995,.8556;-1.3971,-1.8875,-2.168;-2.7603,-4.0659,1.3247;-1.089,-3.4875,1.3375;-1.5627,-4.8064,.2525;-4.3384,-3.4324,-.6197;-3.2196,-4.3312,-1.6558;-3.6581,-2.6698,-2.0669;-3.4495,-.4854,-1.5569;2.3564,-3.2527,.2705;1.6603,.4101,.8021;4.3957,-2.5664,-.6628;5.8637,-.7698,-1.5534;5.1969,1.6158,-1.3077;1.1515,1.6944,-1.7724;2.2029,4.3127,1.4567;-1.1234,2.678,-1.836;-.0753,5.3207,1.3852;-1.7411,4.4976,-.2619; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6504429/Gau-1473406.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6504429/" chk=opt-b3lyp-pople.chk #p opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=water) Empiricaldispe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-theta CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7497 1.7533 1.3548 1.4479 1.2169 1.388 1.3949 1.1518 1.5146 1.5334 1.5163 1.5164 1.5307 1.4705 1.0821 1.4743 1.083 1.094 1.0897 1.0944 1.0944 1.0938 1.0906 1.3308 1.084 1.5197 1.4673 1.0924 1.3961 1.3937 1.3929 1.0826 1.3939 1.0835 1.394 1.3912 1.0836 1.0832 1.3943 1.3913 1.3937 1.0829 1.3942 1.0834 1.3959 1.0837 1.3944 1.084 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.3972 120.4548 117.4201 120.2114 119.9132 115.9399 113.3481 122.4323 114.0743 118.4863 114.3928 115.634 122.6654 114.6198 122.7548 116.9509 111.5011 109.2853 112.6621 110.1875 108.1721 107.9348 108.4688 109.8871 109.6987 112.8343 107.9742 108.3474 107.962 125.4172 117.9521 116.6305 122.3514 113.6465 124.0014 113.672 124.3012 122.0251 112.7713 104.6281 109.558 111.5334 110.2016 107.912 119.586 119.5236 120.8889 118.8013 120.5257 120.6656 119.3942 120.0565 120.5474 122.5161 116.413 120.9939 120.4774 119.9251 119.5856 119.4159 119.2708 121.3118 121.9729 116.6168 121.2845 118.9164 120.2559 120.8276 119.1966 119.3852 121.4175 120.5312 119.3115 120.1561 120.3288 119.4668 120.2036 119.7387 120.1444 120.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.4335 estimate D2E/DX2|estimate D2E/DX2 179.0201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -0.6464 179.0515 75.7917 -162.8111 -47.3407 -36.6612 146.5041 -43.3309 140.6994 -142.6394 5.0638 2.3188 150.0221 5.0323 145.6311 -136.9958 3.603 91.0227 -29.2526 -150.5367 160.7952 40.5199 -80.7642 -56.2637 -176.539 62.1769 -82.6513 158.7893 38.3809 -151.8827 89.5579 -30.8505 63.6294 -54.9299 -175.3384 135.4582 -9.2302 -6.4041 -151.0924 140.288 -39.8978 -148.3583 31.456 -6.9545 172.8597 -61.8613 117.8309 10.0967 -170.2111 156.4696 -23.8382 -0.4707 -179.9738 179.7129 0.2097 44.4172 -135.1516 -72.975 107.4562 167.1904 -12.3783 -178.2762 0.7418 1.2865 -179.6955 179.777 0.2919 0.2141 -179.2711 -178.5076 -1.8147 2.4759 179.1687 -1.2257 -179.9623 178.2568 -0.4798 177.718 -2.7223 0.8316 -179.6087 0.7112 -178.8392 179.4521 -0.0982 -176.1257 3.9979 -0.3423 179.7813 175.7781 -3.9242 -0.2213 -179.9236 0.6813 -179.7342 -179.443 0.1415 0.453 -179.8772 -179.851 -0.1811 -0.4564 179.8865 179.9627 0.3056 -0.119 179.5382 -179.7864 -0.1291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2869.2803903060 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= 1.24D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.62D-07 NBFU= 745 Berny optimization. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00218 0.00400 0.00547 0.00622 0.01419 0.01577 0.01658 0.01883 0.01934 0.02010 0.02092 0.02144 0.02153 0.02156 0.02164 0.02165 0.02166 0.02171 0.02178 0.02183 0.02184 0.02191 0.02204 0.02228 0.02241 0.02320 0.02395 0.02829 0.02945 0.03099 0.04026 0.04402 0.04445 0.04653 0.05506 0.05521 0.05855 0.05898 0.06398 0.06941 0.07454 0.07812 0.08654 0.09469 0.10192 0.10438 0.12644 0.13418 0.15672 0.15940 0.15975 0.15985 0.15998 0.15999 0.16001 0.16003 0.16007 0.16021 0.16036 0.16041 0.16073 0.16083 0.16161 0.16274 0.16427 0.18511 0.19247 0.21174 0.21950 0.22000 0.22071 0.22812 0.23077 0.23324 0.23574 0.23655 0.24170 0.24905 0.25027 0.25047 0.25283 0.25635 0.26454 0.27591 0.29822 0.29975 0.30289 0.30684 0.30800 0.31277 0.32524 0.34314 0.34319 0.34358 0.34384 0.34589 0.34771 0.35004 0.35175 0.35506 0.35516 0.35551 0.35569 0.35573 0.35586 0.35606 0.35635 0.35654 0.35664 0.35774 0.35835 0.36138 0.37640 0.38826 0.41567 0.42552 0.42581 0.42685 0.45274 0.45953 0.46615 0.46682 0.46793 0.46873 0.46960 0.47017 0.47472 0.47807 0.53424 0.57740 0.60289 0.96718 1.39951 2.45114 -4.44311146e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30459 3.31237 2.56041 2.73094 2.29994 2.62054 2.63763 2.18037 2.86233 2.89720 2.86524 2.86613 2.89460 2.77928 2.04506 2.78417 2.04620 2.06744 2.05822 2.06823 2.06804 2.06701 2.06105 2.51526 2.04859 2.87228 2.77292 2.06394 2.63507 2.63333 2.62940 2.04501 2.63595 2.04780 2.63490 2.63059 2.04760 2.04697 2.63516 2.62921 2.63396 2.04654 2.63531 2.04741 2.63723 2.04781 2.63491 2.04854 2.04611 2.03428 2.09646 2.05263 2.09503 2.10157 2.01852 1.97571 2.13546 1.99238 2.06911 1.99505 2.01858 2.15640 2.00078 2.13492 2.03847 1.94337 1.90502 1.96832 1.92345 1.88849 1.88340 1.89301 1.91804 1.91472 1.96861 1.88459 1.89119 1.88452 2.18840 2.05895 2.03583 2.13525 1.98173 2.16620 1.98416 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0.00008 -0.00002 -0.00030 -0.00033 -0.00034 -0.00037 -0.00033 -0.00036 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00003 -0.00000 -0.00003 3.30458 3.31239 2.56042 2.73093 2.29995 2.62052 2.63762 2.18038 2.86232 2.89720 2.86524 2.86612 2.89462 2.77928 2.04505 2.78416 2.04620 2.06744 2.05823 2.06823 2.06804 2.06701 2.06106 2.51526 2.04859 2.87229 2.77291 2.06393 2.63508 2.63332 2.62939 2.04501 2.63596 2.04780 2.63491 2.63058 2.04760 2.04697 2.63517 2.62922 2.63396 2.04654 2.63531 2.04741 2.63723 2.04781 2.63491 2.04854 2.04611 2.03429 2.09651 2.05260 2.09505 2.10154 2.01855 1.97572 2.13546 1.99240 2.06909 1.99505 2.01857 2.15636 2.00078 2.13493 2.03846 1.94339 1.90503 1.96833 1.92344 1.88849 1.88340 1.89301 1.91803 1.91473 1.96860 1.88459 1.89119 1.88453 2.18839 2.05895 2.03584 2.13525 1.98172 2.16621 1.98416 2.16952 2.12948 1.95449 1.83040 1.91911 1.94741 1.92438 1.88489 2.07996 2.09164 2.11157 2.07515 2.10186 2.10595 2.08118 2.09707 2.10487 2.13526 2.03573 2.11099 2.10350 2.09265 2.08682 2.08346 2.08206 2.11764 2.12800 2.03671 2.11639 2.07571 2.09901 2.10846 2.08030 2.08358 2.11930 2.10385 2.08266 2.09667 2.10045 2.08491 2.09779 2.08959 2.09639 2.09716 3.16543 3.12160 0.01686 -3.12081 1.33019 -2.83818 -0.81564 -0.59333 2.60055 -0.77839 2.43170 -2.47852 0.10037 0.04652 2.62541 0.07154 2.54451 -2.40783 0.06514 1.59084 -0.50870 -2.62693 2.81405 0.71451 -1.40372 -0.97483 -3.07437 1.09059 -1.44623 2.76744 0.66601 -2.65256 1.56111 -0.54032 1.10401 -0.96550 -3.06694 2.34447 -0.15722 -0.13161 -2.63330 2.39747 -0.74105 -2.64109 0.50358 -0.17369 2.97098 -0.98445 2.16115 0.27458 -2.86301 2.80690 -0.33069 0.00182 -3.13354 3.14037 0.00501 0.66872 -2.46771 -1.37708 1.76967 2.81156 -0.32487 -3.11060 0.00850 0.02577 -3.13832 3.13650 0.00687 0.00017 -3.12946 -3.11941 -0.03232 0.04473 3.13182 -0.02021 -3.13900 3.10937 -0.00943 3.10289 -0.04679 0.01281 -3.13687 0.01384 -3.11950 3.13271 -0.00063 -3.07641 0.06990 -0.00641 3.13990 3.06962 -0.06838 -0.00396 3.14123 0.01217 -3.13216 -3.13417 0.00469 0.00872 -3.14136 -3.13655 -0.00344 -0.00754 -3.13901 3.13681 0.00533 -0.00305 3.12842 -3.13609 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001426 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.673238e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7487 1.7528 1.3549 1.4452 1.2171 1.3867 1.3958 1.1538 1.5147 1.5331 1.5162 1.5167 1.5318 1.4707 1.0822 1.4733 1.0828 1.094 1.0892 1.0945 1.0944 1.0938 1.0907 1.331 1.0841 1.5199 1.4674 1.0922 1.3944 1.3935 1.3914 1.0822 1.3949 1.0836 1.3943 1.392 1.0835 1.0832 1.3945 1.3913 1.3938 1.083 1.3945 1.0834 1.3956 1.0837 1.3943 1.084 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.5556 120.1185 117.607 120.0365 120.4111 115.6529 113.1999 122.3528 114.1547 118.5511 114.3082 115.6559 123.5526 114.6361 122.3221 116.7955 111.3469 109.1495 112.7765 110.2053 108.2026 107.9107 108.4616 109.8957 109.7055 112.7929 107.9789 108.3573 107.9752 125.3862 117.9692 116.6444 122.3407 113.5448 124.1141 113.6842 124.3038 122.0112 111.9857 104.8726 109.9561 111.5765 110.2608 107.9966 119.1722 119.8428 120.9844 118.8968 120.4283 120.6621 119.243 120.1523 120.6011 122.3401 116.6394 120.9515 120.5213 119.9004 119.5655 119.3732 119.2937 121.3315 121.9237 116.696 121.2611 118.9294 120.2634 120.8067 119.1919 119.3803 121.4275 120.5414 119.3286 120.1298 120.347 119.457 120.1942 119.725 120.1144 120.1581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 1 -1 181.3636 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-150.5088 161.2369 40.9423 -80.4236 -55.8506 -176.1451 62.489 -82.8678 158.5578 38.1552 -151.9835 89.4421 -30.9605 63.2515 -55.3229 -175.7255 134.3257 -9.0074 -7.5456 -150.8787 137.3481 -42.4735 -151.3397 28.8388 -9.9657 170.2128 -56.3955 123.8322 15.7429 -164.0295 160.8319 -18.9405 0.1021 -179.5352 179.9258 0.2884 38.3323 -141.3702 -78.8818 101.4157 161.1096 -18.5929 -178.2235 0.4876 1.4755 -179.8134 179.7081 0.393 0.0111 -179.304 -178.7293 -1.8519 2.5627 179.4401 -1.1585 -179.8524 178.1534 -0.5404 177.7835 -2.6798 0.7349 -179.7284 0.7924 -178.7346 179.4906 -0.0364 -176.2656 4.0047 -0.3665 179.9038 175.8768 -3.918 -0.2276 179.9776 0.6966 -179.4602 -179.5752 0.268 0.4995 -179.9869 -179.7101 -0.1964 -0.432 -179.8537 179.7261 0.3044 -0.1745 179.2469 -179.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0548965191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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3.513453 2.675840 2.748344 2.125277 4.010559 4.480795 4.961722 5.570918 5.094253 5.770702 5.982888 6.586811 6.682263 6.140602 5.043601 7.138733 5.138304 7.201199 6.294519 3.108306 0.000000 5.125676 6.447398 4.068385 5.073099 8.923437 5.580937 2.142854 3.091084 3.522324 1.094000 2.747953 4.148795 4.136193 4.935293 5.171103 6.505227 5.227880 6.880554 7.572532 8.215028 8.807365 9.096079 8.496919 7.867934 9.096454 7.876272 9.106994 8.521019 3.123612 4.336257 0.000000 4.897277 6.631858 2.446877 3.832955 7.454571 3.966921 2.181766 2.719565 2.835564 1.089742 3.490227 4.129648 2.861165 4.929082 3.427313 4.802717 3.488357 5.270930 5.878805 6.638023 7.133958 7.465582 7.212255 6.735567 7.904087 7.008526 8.141787 7.722845 2.395841 3.865707 1.768612 0.000000 6.186808 7.340834 3.528535 3.902450 8.679242 5.389343 2.154610 3.461706 3.074400 1.094416 2.807724 4.735868 3.295171 5.796805 4.425636 5.785668 4.801669 6.458307 6.614736 7.759972 7.901772 8.410894 8.465020 7.801519 9.295893 8.050765 9.507077 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0.1833639 0.1367709 0.0935891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 757 757 757 757 757 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= 1.19D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.14D-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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 -8.77854056e-01 -9.43432364e-01 -1.66900559e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000513135 0.000741620 -0.000208446 0.000458799 0.000483486 0.000153856 0.000457340 0.001263317 -0.000526102 -0.000027955 0.000142880 -0.000089125 0.000105181 -0.000298234 0.000627551 0.000307679 -0.000218774 0.004459769 0.000103013 -0.000275810 -0.000186337 0.000376911 -0.000057838 0.000178852 -0.000079551 0.000026563 0.000322914 -0.000136350 0.000072576 0.000145127 -0.000062296 -0.000077373 0.000012834 0.000290452 -0.000067765 -0.000472125 0.000019980 -0.000285049 -0.000040316 0.000103565 0.000542137 -0.000372143 0.000030321 -0.000370945 0.000728618 -0.000843458 0.000418463 -0.000453090 -0.000170000 0.000145320 -0.004308779 0.000410641 0.000244321 -0.000723662 -0.000087329 -0.000352474 0.000298663 -0.000800209 -0.000210898 -0.000053121 0.000485522 -0.000145131 -0.000178922 -0.000013436 0.000260781 -0.000097424 0.000377286 -0.000517157 -0.000019190 0.000188602 -0.000388373 0.000127025 0.000115600 0.000073433 0.000059185 -0.000500229 -0.000377992 0.000405282 0.000067925 0.000172257 0.000332702 -0.000784808 -0.000801911 0.000156743 0.000092906 0.000103358 -0.000046419 0.000051157 -0.000041802 -0.000021544 0.000002320 -0.000006139 0.000006383 0.000005628 0.000021770 -0.000014619 -0.000009145 -0.000001004 -0.000006340 0.000012922 -0.000010270 0.000014145 0.000008539 0.000008254 -0.000019526 -0.000046647 -0.000027254 0.000022289 0.000171732 0.000057773 -0.000045628 0.000045837 0.000052470 -0.000025548 -0.000214861 0.000033503 -0.000056643 -0.000006316 -0.000024818 -0.000017145 0.000017216 -0.000021747 -0.000000468 -0.000061363 0.000045784 -0.000001411 0.000081628 -0.000080166 0.000063499 -0.000008554 -0.000012169 -0.000012872 -0.000427310 -0.000244363 0.000021251 0.000005999 0.000002846 -0.000010375 -0.000628021 0.000002540 -0.000129366 0.004459769 0.000601956 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96030702236 -2050.96030864888 -0.000001626527 -2050.96030864379 0.000000005098 -2050.96030866842 -0.000000024638 -2050.96030867020 -0.000000001780 -2050.96030867018 0.000000000025 -2050.96030867043 -0.000000000249 -2050.96030867068 -0.000000000247 -2050.96030867044 0.000000000241 -2050.96030867 9 2.043975005453e+03 -1.065030077437e+04 3.639391765203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245507720 LenY= 4244907870 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) PT480886.400S 2024-10-18T02:09:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.219544 0.320859 0.141412 -0.272731 -0.028336 -0.344334 0.500107 0.364523 -0.320169 -0.511127 -0.501167 -1.601600 -0.400743 0.221398 0.375199 1.138819 -0.370939 0.722877 -0.496869 -1.211741 -0.305559 -0.231925 -0.553744 0.187238 -0.140532 0.212200 -0.259625 -0.256386 0.201100 0.207916 0.166394 0.155337 0.165510 0.170320 0.170657 0.156119 0.204666 0.249713 0.200048 0.164236 0.175107 0.170822 0.175229 0.165250 0.165197 0.170392 0.169337 -0.00000 -101.57187 -101.57136 -19.19316 -19.17328 -19.13243 -14.33722 -10.32593 -10.29158 -10.28715 -10.24942 -10.24246 -10.23711 -10.20931 -10.20665 -10.20062 -10.20030 -10.19959 -10.18661 -10.18587 -10.18303 -10.18296 -10.17958 -10.17928 -10.17897 -10.17767 -10.17309 -10.16016 -10.15858 -9.48651 -9.48590 -7.25129 -7.25074 -7.24115 -7.24094 -7.24051 -7.24034 -1.13437 -1.08746 -1.04505 -0.93663 -0.92340 -0.89587 -0.88038 -0.86162 -0.84312 -0.81682 -0.77383 -0.77169 -0.75726 -0.75466 -0.73931 -0.72876 -0.69328 -0.67160 -0.64811 -0.63068 -0.61671 -0.60039 -0.59460 -0.58217 -0.56347 -0.55862 -0.54204 -0.51859 -0.50909 -0.50528 -0.49447 -0.49013 -0.48740 -0.48374 -0.47736 -0.46742 -0.45533 -0.44741 -0.44187 -0.44004 -0.43101 -0.42828 -0.41946 -0.41612 -0.41022 -0.40720 -0.40319 -0.39753 -0.39372 -0.38579 -0.38444 -0.37921 -0.37608 -0.37181 -0.36682 -0.36439 -0.36148 -0.35137 -0.35088 -0.34361 -0.34047 -0.33658 -0.33305 -0.33065 -0.32198 -0.30843 -0.29134 -0.27209 -0.26473 -0.26288 -0.24502 -0.23378 -0.04372 -0.03407 -0.02844 -0.02037 -0.01799 -0.01227 -0.00646 -0.00175 0.00282 0.01005 0.01446 0.01663 0.01770 0.02009 0.02968 0.02984 0.03342 0.03551 0.04111 0.04550 0.04739 0.04946 0.05381 0.05577 0.06137 0.06514 0.06728 0.06932 0.07138 0.07496 0.08069 0.08406 0.08674 0.09003 0.09120 0.09611 0.09798 0.09989 0.10302 0.10766 0.10834 0.11130 0.11363 0.11622 0.11991 0.12060 0.12304 0.12784 0.12980 0.13126 0.13401 0.13514 0.13706 0.14347 0.14614 0.14713 0.14990 0.15306 0.15508 0.15534 0.15690 0.15847 0.16331 0.16541 0.16855 0.17157 0.17212 0.17339 0.17937 0.18083 0.18313 0.18577 0.18699 0.19361 0.19462 0.19669 0.20004 0.20135 0.20269 0.20513 0.20855 0.21011 0.21191 0.21340 0.21768 0.21983 0.22146 0.22365 0.22576 0.22709 0.22864 0.22972 0.23189 0.23599 0.23698 0.23782 0.23998 0.24029 0.24465 0.24631 0.24695 0.24847 0.25113 0.25606 0.25758 0.25901 0.26312 0.26486 0.26725 0.27019 0.27133 0.27218 0.27324 0.27512 0.27616 0.27786 0.28258 0.28633 0.29016 0.29058 0.29266 0.29602 0.30003 0.30066 0.30569 0.30865 0.31229 0.31364 0.31755 0.31907 0.32717 0.32803 0.32991 0.33252 0.33410 0.33714 0.34031 0.34464 0.34897 0.34972 0.35514 0.35796 0.36097 0.36267 0.36378 0.37022 0.37386 0.37575 0.38048 0.38142 0.38751 0.39128 0.39699 0.40068 0.40846 0.41253 0.41319 0.42246 0.43052 0.44038 0.44609 0.45127 0.45870 0.46432 0.46848 0.47465 0.48460 0.48922 0.49364 0.49632 0.49989 0.51229 0.51384 0.51978 0.52782 0.53310 0.53430 0.54102 0.54551 0.55510 0.56447 0.56579 0.56850 0.57114 0.57688 0.57951 0.58489 0.58969 0.59462 0.59926 0.60038 0.60459 0.60937 0.61682 0.62070 0.62356 0.63162 0.63460 0.64208 0.64440 0.65170 0.65658 0.66234 0.66497 0.66726 0.66942 0.67113 0.67619 0.68240 0.68560 0.69215 0.69269 0.69515 0.70297 0.70388 0.70855 0.71177 0.71248 0.71705 0.72128 0.72498 0.72694 0.72793 0.73526 0.74064 0.74447 0.75067 0.75251 0.75876 0.76081 0.76517 0.76883 0.77206 0.77591 0.78114 0.78227 0.79226 0.79638 0.80030 0.80678 0.81111 0.81557 0.81587 0.81935 0.82483 0.82823 0.83650 0.83872 0.84364 0.84890 0.85369 0.85680 0.85978 0.86558 0.87202 0.88259 0.89070 0.89559 0.89936 0.90383 0.91441 0.91750 0.91870 0.92561 0.93098 0.93229 0.94169 0.94453 0.95308 0.96024 0.96426 0.96635 0.97555 0.97903 0.98734 0.99102 0.99451 1.00368 1.01184 1.01517 1.01702 1.02470 1.03670 1.03781 1.04736 1.05123 1.05466 1.05940 1.06818 1.07008 1.07966 1.08566 1.09534 1.10243 1.10515 1.10571 1.11445 1.12601 1.13406 1.13976 1.14578 1.15404 1.15615 1.18160 1.19027 1.19364 1.20335 1.20857 1.22670 1.23255 1.24999 1.25138 1.27025 1.28998 1.30216 1.31186 1.32124 1.32502 1.33036 1.34238 1.34615 1.36069 1.36228 1.37458 1.37789 1.39569 1.39884 1.41386 1.42871 1.43747 1.45707 1.46323 1.46744 1.47873 1.48775 1.49060 1.50694 1.50820 1.51548 1.51847 1.52007 1.52762 1.53319 1.53832 1.55176 1.55823 1.56743 1.57274 1.57494 1.58071 1.58696 1.59245 1.59718 1.60555 1.61482 1.62467 1.62574 1.62902 1.64038 1.65172 1.66008 1.66183 1.66619 1.67480 1.68023 1.68316 1.69291 1.69644 1.70032 1.71292 1.72459 1.72498 1.73188 1.73848 1.74128 1.75291 1.75751 1.76452 1.76743 1.77653 1.78991 1.80184 1.80770 1.81437 1.81863 1.82487 1.82798 1.83955 1.85391 1.85925 1.86281 1.86950 1.87889 1.89293 1.90661 1.91683 1.91943 1.92243 1.93192 1.93973 1.94656 1.94756 1.95873 1.96457 1.97726 1.98044 1.98643 1.99446 2.00213 2.00737 2.01260 2.01565 2.02624 2.02940 2.03901 2.04714 2.05209 2.05334 2.06140 2.06913 2.08164 2.08585 2.09791 2.09801 2.10010 2.11421 2.11984 2.12452 2.13975 2.16666 2.18771 2.20184 2.21714 2.22043 2.23726 2.24428 2.25386 2.26096 2.27545 2.28992 2.30939 2.31597 2.33429 2.34157 2.34779 2.35301 2.35876 2.37459 2.39349 2.40105 2.41306 2.41713 2.42222 2.44005 2.45534 2.45959 2.48042 2.48543 2.49384 2.50542 2.51269 2.51840 2.53288 2.53566 2.55323 2.56806 2.57621 2.59990 2.61600 2.62301 2.63210 2.63348 2.64837 2.65574 2.66281 2.66842 2.67387 2.68240 2.69816 2.71453 2.71963 2.72604 2.73016 2.73548 2.74364 2.75065 2.76010 2.76644 2.77098 2.77806 2.78813 2.79151 2.79519 2.79874 2.80917 2.81353 2.81378 2.82448 2.82938 2.83339 2.85024 2.85591 2.86244 2.86929 2.87016 2.88468 2.89204 2.90191 2.91061 2.91992 2.92178 2.93002 2.94485 2.94791 2.95329 2.97020 2.98796 2.99706 3.00148 3.01122 3.02315 3.04207 3.05037 3.06783 3.07875 3.09883 3.10734 3.10944 3.11473 3.12510 3.15036 3.15576 3.16206 3.17588 3.18046 3.18941 3.19725 3.22236 3.23005 3.25447 3.26434 3.27052 3.31196 3.34696 3.35924 3.37066 3.38621 3.39812 3.40510 3.41070 3.45466 3.47054 3.53145 3.54673 3.55815 3.58234 3.59591 3.62348 3.65129 3.65786 3.69217 3.70269 3.71869 3.72422 3.79326 3.81231 3.83528 3.84471 3.86151 3.90126 3.96895 3.97575 4.00002 4.01292 4.02737 4.04265 4.08929 4.10762 4.14667 4.15768 4.16892 4.18157 4.18306 4.23562 4.24428 4.31750 4.33745 4.54013 4.56389 4.63058 4.84427 4.85421 5.12282 5.14408 5.15016 5.24901 5.42447 5.42926 5.65743 5.87294 5.89643 9.79721 9.82441 23.53632 23.60036 23.62664 23.77655 23.79993 23.87177 23.89079 23.94858 23.96299 23.96513 23.97333 23.98503 23.99868 24.01829 24.07219 24.07835 24.09073 24.10152 24.18187 24.19151 24.19722 24.35492 25.93880 25.99054 26.09128 26.14832 26.63395 26.70138 35.87401 49.92922 49.97892 50.02135 215.79527 215.82687 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 0.139259 0.110279 0.142613 -0.273187 -0.016101 -0.336179 0.513951 0.487629 -0.248950 -0.529236 -0.504121 -1.809405 -0.392114 0.546676 0.495173 1.153735 -0.461877 0.804434 -0.500516 -1.316430 -0.287505 -0.298288 -0.617131 0.085439 -0.199628 0.270573 -0.176350 -0.197513 0.200864 0.207759 0.165602 0.157912 0.166143 0.170065 0.170370 0.155832 0.206548 0.251961 0.201793 0.164222 0.175208 0.170424 0.175096 0.164990 0.165728 0.168899 0.175353 -0.00000 -8.13870074e-01 -1.01310186e+00 -1.58945067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0687 -2.5750 -4.0400 5.2184 -171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622 8.8814 7.8616 -16.7429 8.2059 -5.1266 8.6622 77.2933 -54.3530 -56.9784 -47.1328 -13.7413 -81.5162 -79.9588 54.2743 15.4017 -0.9226 -7820.2593 -6061.3207 -1808.0640 3.1285 -261.9496 -11.8569 195.5121 -166.8691 160.3638 -2287.7655 -1778.9906 -1381.5282 33.2392 -58.0062 166.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS10 APULGAR Optimization Cypermethrin-theta CONF12 water EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin-theta CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7487 1.7528 1.3549 1.4452 1.2171 1.3867 1.3958 1.1538 1.5147 1.5331 1.5162 1.5167 1.5318 1.4707 1.0822 1.4733 1.0828 1.094 1.0892 1.0945 1.0944 1.0938 1.0907 1.331 1.0841 1.5199 1.4674 1.0922 1.3944 1.3935 1.3914 1.0822 1.3949 1.0836 1.3943 1.392 1.0835 1.0832 1.3945 1.3913 1.3938 1.083 1.3945 1.0834 1.3956 1.0837 1.3943 1.084 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.5556 120.1185 117.607 120.0365 120.4111 115.6529 113.1999 122.3528 114.1547 118.5511 114.3082 115.6559 123.5526 114.6361 122.3221 116.7955 111.3469 109.1495 112.7765 110.2053 108.2026 107.9107 108.4616 109.8957 109.7055 112.7929 107.9789 108.3573 107.9752 125.3862 117.9692 116.6444 122.3407 113.5448 124.1141 113.6842 124.3038 122.0112 111.9857 104.8726 109.9561 111.5765 110.2608 107.9966 119.1722 119.8428 120.9844 118.8968 120.4283 120.6621 119.243 120.1523 120.6011 122.3401 116.6394 120.9515 120.5213 119.9004 119.5655 119.3732 119.2937 121.3315 121.9237 116.696 121.2611 118.9294 120.2634 120.8067 119.1919 119.3803 121.4275 120.5414 119.3286 120.1298 120.347 119.457 120.1942 119.725 120.1144 120.1581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.3636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8537 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.9704 -178.8065 76.2016 -162.6304 -46.7483 -34.0009 148.9949 -44.6042 139.3193 -142.0059 5.7513 2.6688 150.426 4.0965 145.7876 -137.9607 3.7304 91.1517 -29.1429 -150.5088 161.2369 40.9423 -80.4236 -55.8506 -176.1451 62.489 -82.8678 158.5578 38.1552 -151.9835 89.4421 -30.9605 63.2515 -55.3229 -175.7255 134.3257 -9.0074 -7.5456 -150.8787 137.3481 -42.4735 -151.3397 28.8388 -9.9657 170.2128 -56.3955 123.8322 15.7429 -164.0295 160.8319 -18.9405 0.1021 -179.5352 179.9258 0.2884 38.3323 -141.3702 -78.8818 101.4157 161.1096 -18.5929 -178.2235 0.4876 1.4755 -179.8134 179.7081 0.393 0.0111 -179.304 -178.7293 -1.8519 2.5627 179.4401 -1.1585 -179.8524 178.1534 -0.5404 177.7835 -2.6798 0.7349 -179.7284 0.7924 -178.7346 179.4906 -0.0364 -176.2656 4.0047 -0.3665 179.9038 175.8768 -3.918 -0.2276 179.9776 0.6966 -179.4602 -179.5752 0.268 0.4995 -179.9869 -179.7101 -0.1964 -0.432 -179.8537 179.7261 0.3044 -0.1745 179.2469 -179.6845 -0.2632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00011 0.00117 0.00154 0.00190 0.00220 0.00468 0.01159 0.01560 0.01693 0.01723 0.01748 0.01782 0.01796 0.01824 0.01878 0.01954 0.01985 0.02092 0.02230 0.02260 0.02275 0.02326 0.02539 0.02579 0.02648 0.02785 0.02811 0.02849 0.02863 0.02977 0.03056 0.03186 0.03567 0.04305 0.04346 0.04525 0.04552 0.04647 0.05536 0.05953 0.06140 0.06385 0.07338 0.07427 0.07750 0.08454 0.09609 0.10098 0.10621 0.10786 0.11051 0.11169 0.11331 0.11639 0.11774 0.11812 0.12074 0.12143 0.12270 0.12333 0.12373 0.12481 0.12805 0.13804 0.14221 0.14758 0.15678 0.15909 0.16552 0.17466 0.18032 0.18086 0.18272 0.18953 0.19257 0.19305 0.19314 0.19468 0.19746 0.20595 0.21710 0.21892 0.22404 0.23671 0.24299 0.25527 0.25774 0.26715 0.28537 0.29335 0.29537 0.29912 0.30284 0.31769 0.32066 0.32802 0.32977 0.33068 0.33212 0.33511 0.33617 0.33774 0.34438 0.34713 0.35571 0.35592 0.35665 0.35769 0.35796 0.35847 0.35899 0.35968 0.36002 0.36055 0.36093 0.36168 0.36390 0.36649 0.39061 0.39928 0.40872 0.43238 0.43348 0.45961 0.46137 0.46514 0.46542 0.47258 0.49129 0.50734 0.51588 0.62051 0.79328 1.21026 2.58275 Angle between quadratic step and forces= 83.27 degrees. 1 2 3 0.01098457 0.00017507 0.00000001 0.00003205 0.00000007 0.00000007 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 3.30459 3.31237 2.56041 2.73094 2.29994 2.62054 2.63763 2.18037 2.86233 2.89720 2.86524 2.86613 2.89460 2.77928 2.04506 2.78417 2.04620 2.06744 2.05822 2.06823 2.06804 2.06701 2.06105 2.51526 2.04859 2.87228 2.77292 2.06394 2.63507 2.63333 2.62940 2.04501 2.63595 2.04780 2.63490 2.63059 2.04760 2.04697 2.63516 2.62921 2.63396 2.04654 2.63531 2.04741 2.63723 2.04781 2.63491 2.04854 2.04611 2.03428 2.09646 2.05263 2.09503 2.10157 2.01852 1.97571 2.13546 1.99238 2.06911 1.99505 2.01858 2.15640 2.00078 2.13492 2.03847 1.94337 1.90502 1.96832 1.92345 1.88849 1.88340 1.89301 1.91804 1.91472 1.96861 1.88459 1.89119 1.88452 2.18840 2.05895 2.03583 2.13525 1.98173 2.16620 1.98416 2.16951 2.12950 1.95452 1.83037 1.91910 1.94738 1.92441 1.88490 2.07995 2.09165 2.11158 2.07514 2.10187 2.10595 2.08118 2.09705 2.10489 2.13524 2.03574 2.11100 2.10349 2.09266 2.08681 2.08345 2.08207 2.11763 2.12797 2.03673 2.11640 2.07571 2.09899 2.10847 2.08029 2.08358 2.11931 2.10385 2.08268 2.09666 2.10045 2.08492 2.09778 2.08960 2.09639 2.09715 3.16539 3.12159 0.01694 -3.12076 1.32997 -2.83844 -0.81591 -0.59343 2.60045 -0.77849 2.43158 -2.47847 0.10038 0.04658 2.62543 0.07150 2.54447 -2.40787 0.06511 1.59090 -0.50864 -2.62687 2.81411 0.71458 -1.40366 -0.97478 -3.07431 1.09064 -1.44632 2.76736 0.66593 -2.65261 1.56106 -0.54036 1.10395 -0.96557 -3.06699 2.34443 -0.15721 -0.13170 -2.63333 2.39718 -0.74130 -2.64138 0.50333 -0.17393 2.97077 -0.98429 2.16128 0.27476 -2.86285 2.80705 -0.33057 0.00178 -3.13348 3.14030 0.00503 0.66902 -2.46738 -1.37675 1.77004 2.81189 -0.32451 -3.11059 0.00851 0.02575 -3.13834 3.13650 0.00686 0.00019 -3.12945 -3.11942 -0.03232 0.04473 3.13182 -0.02022 -3.13902 3.10936 -0.00943 3.10291 -0.04677 0.01283 -3.13685 0.01383 -3.11951 3.13270 -0.00064 -3.07641 0.06989 -0.00640 3.13991 3.06963 -0.06838 -0.00397 3.14120 0.01216 -3.13217 -3.13418 0.00468 0.00872 -3.14136 -3.13653 -0.00343 -0.00754 -3.13904 3.13681 0.00531 -0.00305 3.12845 -3.13609 -0.00459 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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0.000003 0.050208 0.010991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.433455e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2916.0156414962 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 -0.0591630251 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.931375 0.000000 4.979180 6.622905 0.000000 6.465090 7.281222 2.254191 0.000000 6.033831 7.261084 5.122506 5.723753 0.000000 6.491321 8.963570 3.316536 5.179157 6.121322 0.000000 4.491728 5.242744 3.099874 3.619539 7.335906 5.779343 0.000000 3.177732 4.110294 2.855242 3.748184 6.149466 5.584317 1.514679 0.000000 4.611825 5.236314 2.366705 2.379766 6.144999 5.572301 1.533131 1.531758 0.000000 5.080671 6.401454 3.086650 4.071688 7.884735 4.986454 1.516220 2.592619 2.646282 0.000000 5.300600 5.337201 4.550614 4.591277 8.567198 7.250834 1.516688 2.625725 2.581501 2.532016 0.000000 2.730044 2.705079 4.172922 4.793572 6.391273 6.866314 2.615628 1.470730 2.581230 3.873757 3.062286 0.000000 5.345051 6.384924 1.354912 1.217077 5.513879 4.613585 2.649157 2.632535 1.473318 3.117287 3.859341 3.821244 0.000000 1.748711 1.752832 4.963748 5.882337 6.355138 7.256265 3.764602 2.490350 3.793730 4.808534 4.226168 1.331017 4.867108 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5.406716 7.632074 7.066862 6.347401 7.836995 8.895557 7.876767 5.068974 8.391879 3.800643 2.405550 4.599315 2.792858 1.394885 2.405417 0.000000 7.674607 8.942426 5.016959 5.084632 2.366662 5.800732 7.713733 6.895513 6.396002 8.079549 8.975124 7.493621 5.320580 7.825013 4.302603 2.782753 5.039859 2.424008 2.419871 1.394328 1.392050 0.000000 4.931345 5.946375 5.052518 5.751669 1.395773 6.463781 6.741379 5.403581 5.640368 7.452116 7.871030 5.385215 5.342564 5.185785 5.267573 4.282046 5.822479 2.916062 5.056572 2.411161 4.773486 3.598186 0.000000 4.575914 5.069125 4.663010 5.014816 2.439499 6.760912 5.884019 4.568509 4.703229 6.812682 6.858983 4.396752 4.625541 4.368413 5.160585 4.355961 5.964698 3.162603 5.188121 2.970070 5.072371 4.087151 1.394468 0.000000 4.716430 5.856750 5.952046 6.941948 2.372517 6.994993 7.427816 5.990467 6.524221 8.089553 8.537824 5.805710 6.381345 5.286568 6.231922 5.368855 6.539654 3.974784 6.220549 3.553259 5.944261 4.728159 1.391319 2.427745 0.000000 3.897849 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7.355948 3.860383 3.402085 3.400399 2.153189 2.152545 1.082755 5.292674 6.246568 8.122876 7.694205 8.788075 7.583131 8.409447 6.945540 4.693245 8.653245 5.349821 9.341358 9.358354 7.622716 4.301386 4.306926 2.482767 2.483497 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8736,.5923,1.7891;-4.6735,1.1116,-.4656;1.1471,-1.9494,.3176;1.5679,-2.3706,-1.8566;2.322,3.0201,-.0866;2.8515,-2.1448,3.1559;-1.6291,-3.1551,-.3518;-1.6637,-1.6628,-.0945;-.6968,-2.2276,-1.1398;-1.0786,-4.0447,.7457;-2.7343,-3.8127,-1.1559;-2.7726,-.8111,-.5504;.765,-2.197,-.9586;-3.3455,.1557,.1628;2.5693,-1.8786,.5639;3.1657,-.5663,.0816;2.7081,-2.0327,2.0166;2.4375,.6117,.2443;4.4228,-.5554,-.5196;2.9725,1.8042,-.2329;4.9555,.655,-.9631;4.232,1.8368,-.8302;.9282,3.0784,-.1302;.1912,2.3908,-1.0939;.309,3.9248,.7841;-1.1925,2.5553,-1.1287;-1.0747,4.0896,.7296;-1.8286,3.4058,-.2234;-1.1922,-1.3622,.832;-.968,-2.092,-2.1793;-1.8994,-4.3632,1.3951;-.333,-3.5429,1.361;-.6243,-4.9416,.3131;-3.5921,-4.021,-.509;-2.3789,-4.764,-1.5621;-3.0742,-3.1968,-1.9894;-3.1652,-.9777,-1.5471;3.073,-2.7214,.0855;1.4633,.5932,.7152;4.9722,-1.4804,-.6494;5.931,.6755,-1.4343;4.6244,2.7808,-1.1883;.69,1.7372,-1.7988;.9112,4.4439,1.5202;-1.7725,2.0172,-1.8692;-1.5615,4.7482,1.4399;-2.9041,3.5266,-.2551; 0.1833639 0.1367709 0.0935891 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= 1.19D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.14D-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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96030867074 -2050.96030867 1 2.043975006302e+03 -1.065030077363e+04 3.639391763612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245507720 LenY= 4244907870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 3.35D+02 5.50D+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= 5.98D+01 1.15D+00. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.99D+00 7.72D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 9.30D-03 7.60D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.61D-05 2.91D-04. 132 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 5.34D-08 1.26D-05. 59 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 8.46D-11 5.86D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 1.13D-13 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 425.76 Bohr**3. 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1.53832 1.55176 1.55823 1.56743 1.57274 1.57494 1.58071 1.58696 1.59245 1.59718 1.60555 1.61482 1.62467 1.62574 1.62902 1.64038 1.65172 1.66008 1.66183 1.66619 1.67480 1.68023 1.68316 1.69291 1.69644 1.70032 1.71292 1.72459 1.72498 1.73188 1.73848 1.74128 1.75291 1.75751 1.76452 1.76743 1.77653 1.78991 1.80184 1.80770 1.81437 1.81863 1.82487 1.82798 1.83955 1.85391 1.85925 1.86281 1.86950 1.87889 1.89293 1.90661 1.91683 1.91943 1.92243 1.93192 1.93973 1.94656 1.94756 1.95873 1.96457 1.97726 1.98044 1.98643 1.99446 2.00213 2.00737 2.01260 2.01565 2.02624 2.02940 2.03901 2.04714 2.05209 2.05334 2.06140 2.06913 2.08164 2.08585 2.09791 2.09801 2.10010 2.11421 2.11984 2.12452 2.13975 2.16666 2.18771 2.20184 2.21714 2.22043 2.23726 2.24428 2.25386 2.26096 2.27545 2.28992 2.30939 2.31597 2.33429 2.34157 2.34779 2.35301 2.35876 2.37459 2.39349 2.40105 2.41306 2.41713 2.42222 2.44005 2.45534 2.45959 2.48042 2.48543 2.49384 2.50542 2.51269 2.51840 2.53288 2.53566 2.55323 2.56806 2.57621 2.59990 2.61600 2.62301 2.63210 2.63348 2.64837 2.65574 2.66281 2.66842 2.67387 2.68240 2.69816 2.71453 2.71963 2.72604 2.73016 2.73548 2.74364 2.75065 2.76010 2.76644 2.77098 2.77806 2.78813 2.79151 2.79519 2.79874 2.80917 2.81353 2.81378 2.82448 2.82938 2.83339 2.85024 2.85591 2.86244 2.86929 2.87016 2.88468 2.89204 2.90191 2.91061 2.91992 2.92178 2.93002 2.94485 2.94791 2.95329 2.97020 2.98796 2.99706 3.00148 3.01122 3.02315 3.04207 3.05037 3.06783 3.07875 3.09883 3.10734 3.10944 3.11473 3.12510 3.15036 3.15576 3.16206 3.17588 3.18046 3.18941 3.19725 3.22236 3.23005 3.25447 3.26434 3.27052 3.31196 3.34696 3.35924 3.37066 3.38621 3.39812 3.40510 3.41070 3.45466 3.47054 3.53145 3.54673 3.55815 3.58234 3.59591 3.62348 3.65129 3.65786 3.69217 3.70269 3.71869 3.72422 3.79326 3.81231 3.83528 3.84471 3.86151 3.90126 3.96895 3.97575 4.00002 4.01292 4.02737 4.04265 4.08929 4.10762 4.14667 4.15768 4.16892 4.18157 4.18306 4.23562 4.24428 4.31750 4.33745 4.54013 4.56389 4.63058 4.84427 4.85421 5.12282 5.14408 5.15016 5.24901 5.42447 5.42926 5.65743 5.87294 5.89643 9.79721 9.82441 23.53632 23.60036 23.62664 23.77655 23.79993 23.87177 23.89079 23.94858 23.96299 23.96513 23.97333 23.98503 23.99868 24.01829 24.07219 24.07835 24.09073 24.10152 24.18187 24.19151 24.19722 24.35492 25.93880 25.99054 26.09128 26.14832 26.63395 26.70138 35.87401 49.92922 49.97892 50.02135 215.79527 215.82687 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 0.139259 0.110279 0.142613 -0.273187 -0.016101 -0.336179 0.513951 0.487630 -0.248950 -0.529236 -0.504121 -1.809405 -0.392114 0.546676 0.495173 1.153735 -0.461877 0.804434 -0.500516 -1.316430 -0.287505 -0.298288 -0.617131 0.085439 -0.199628 0.270573 -0.176350 -0.197513 0.200864 0.207759 0.165602 0.157912 0.166143 0.170065 0.170370 0.155832 0.206548 0.251961 0.201793 0.164222 0.175208 0.170424 0.175096 0.164990 0.165728 0.168899 0.175353 -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 0.139259 0.110279 0.142613 -0.273187 -0.016101 -0.336179 0.513951 0.688493 -0.041191 -0.039578 -0.007853 -1.602857 -0.392114 0.546676 0.747134 1.153735 -0.461877 1.006228 -0.336294 -1.316430 -0.112297 -0.127864 -0.617131 0.260535 -0.034638 0.436301 -0.007451 -0.022161 -0.00000 -8.13869918e-01 -1.01310225e+00 -1.58945053e+00 4.69803114e+02 -4.48863521e+01 4.23538774e+02 -2.03739081e+01 2.97042859e+01 3.83933145e+02 -5.7822 -3.9817 -1.8914 -0.0021 -0.0019 -0.0009 6.2934 17.4331 22.4535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.0049 17.0852 22.1234 34.7066 47.4008 48.7306 56.5858 67.8885 75.9054 85.8573 87.2240 105.4333 127.1978 152.1591 175.5498 189.3795 212.1384 215.2537 222.2994 233.5508 239.7000 268.7098 302.1361 312.4088 313.8504 326.2084 349.0116 377.7822 397.5544 412.1175 421.2434 424.8212 435.3221 465.6487 472.4769 493.6721 497.8279 535.4718 565.5333 582.3826 591.4743 625.6874 632.9189 650.4251 654.4592 657.8105 703.3831 708.2241 722.3417 754.4437 764.9717 787.2338 801.8378 822.7246 839.9348 851.9897 858.1407 893.8532 897.9036 915.6418 925.0423 926.9421 956.7715 967.7802 981.5020 987.9636 994.7652 996.8619 1001.8758 1010.3012 1014.1091 1014.5531 1018.8068 1039.6454 1041.4799 1071.4905 1098.5919 1106.8415 1108.2912 1124.7590 1153.5023 1161.9950 1178.4519 1184.9983 1185.5255 1231.7563 1241.3495 1262.1362 1264.6345 1284.7480 1307.3706 1308.2864 1321.9550 1336.8394 1345.0147 1348.4580 1358.8515 1371.6068 1411.4000 1418.7759 1445.2663 1469.0273 1471.7133 1477.5060 1481.2851 1489.0582 1495.7276 1511.6634 1516.4246 1621.8029 1626.2207 1636.7410 1639.1665 1673.1569 1691.2707 2321.6722 3025.3570 3029.0023 3081.0520 3084.9165 3091.2359 3114.9072 3131.1191 3175.5962 3178.3764 3180.0321 3181.4254 3182.2028 3189.5595 3191.3765 3193.3731 3197.0333 3201.9495 3202.2455 3203.8367 7.8531 6.2892 6.8225 5.7755 4.5550 7.8123 9.0085 6.7438 9.2700 8.3041 7.4131 6.1773 3.8021 3.3861 4.1431 1.5960 2.4236 3.8595 3.4354 2.0777 4.6643 5.0557 3.7731 6.4317 4.1008 5.7188 8.8785 5.3498 2.8902 4.1217 3.6099 3.8245 5.3912 4.8513 3.8506 3.3262 3.9162 3.9212 6.0495 7.6989 5.7712 5.9777 6.1568 5.9233 4.5811 6.1563 2.2098 1.9442 4.9820 3.0470 5.3194 2.2081 1.6300 6.1963 1.2585 4.5345 5.2350 1.5176 1.6798 1.5532 1.4791 3.5549 2.9739 4.8786 1.4695 1.3624 1.6986 1.3422 1.7238 1.3120 5.9823 5.2090 2.3382 3.2392 2.0572 1.3907 1.4900 1.6815 1.6546 2.0552 2.9523 1.8348 1.1148 1.1314 1.1471 3.0496 2.6608 3.3925 2.6509 2.2182 1.6640 1.4260 2.5542 1.4820 1.9055 1.9286 1.9152 1.3845 1.3252 1.2340 1.8259 2.6699 1.0542 1.0490 2.3040 1.0477 1.1972 2.3768 2.3322 5.8623 6.0707 5.8943 6.5955 7.4560 11.4248 12.6691 1.0382 1.0383 1.1022 1.1019 1.0842 1.1005 1.0985 1.0870 1.0910 1.0883 1.0891 1.0885 1.0871 1.0926 1.0924 1.0947 1.0919 1.0969 1.0980 0.0001 0.0011 0.0020 0.0041 0.0060 0.0109 0.0170 0.0183 0.0315 0.0361 0.0332 0.0405 0.0362 0.0462 0.0752 0.0337 0.0643 0.1054 0.1000 0.0668 0.1579 0.2151 0.2029 0.3698 0.2380 0.3585 0.6372 0.4498 0.2691 0.4124 0.3774 0.4067 0.6019 0.6198 0.5065 0.4776 0.5718 0.6624 1.1399 1.5385 1.1896 1.3788 1.4531 1.4764 1.1561 1.5695 0.6442 0.5746 1.5316 1.0218 1.8340 0.8063 0.6175 2.4711 0.5231 1.9393 2.2713 0.7144 0.7980 0.7672 0.7457 1.7996 1.6040 2.6922 0.8341 0.7835 0.9903 0.7858 1.0195 0.7890 3.6248 3.1591 1.4299 2.0628 1.3147 0.9407 1.0595 1.2137 1.1974 1.5319 2.3145 1.4596 0.9121 0.9361 0.9499 2.7261 2.4157 3.1841 2.4979 2.1572 1.6757 1.4381 2.6299 1.5604 2.0310 2.0662 2.0836 1.5346 1.5554 1.4635 2.2471 3.3947 1.3454 1.3492 2.9786 1.3687 1.5781 3.2001 3.1597 9.0847 9.4591 9.3035 10.4411 12.2978 19.2542 40.2343 5.5986 5.6130 6.1646 6.1786 6.1041 6.2914 6.3450 6.4588 6.4939 6.4844 6.4945 6.4942 6.5162 6.5564 6.5633 6.5922 6.5960 6.6273 6.6403 0.2808 0.5978 0.8459 2.4462 0.4730 1.2381 2.8197 1.6418 2.8031 6.8546 0.6998 6.5509 0.9141 5.4107 0.4435 2.3939 0.9554 2.5279 1.6706 0.3997 1.0954 11.5538 2.1709 7.7107 3.1779 6.0887 3.0020 4.7712 1.3144 4.5286 5.8542 7.3815 15.1716 2.3639 29.4998 35.7773 21.0594 17.0276 16.9272 1.5056 3.5909 6.2396 22.9887 27.8251 2.0104 5.2538 90.1026 43.4894 4.6826 35.9245 32.6553 140.2624 43.8408 75.8650 1.2581 89.6869 58.8032 48.0792 91.8442 25.4098 8.5091 62.9018 31.5539 37.4342 24.9125 0.1126 29.2348 1.4987 67.0447 1.6821 5.2794 0.5790 5.0731 250.7481 17.7879 94.3841 26.3756 13.5496 4.0135 214.3305 43.4026 62.6642 6.2523 17.8030 8.6031 47.4788 252.2129 460.1945 552.2063 107.7685 31.1446 40.3439 17.3004 17.8981 5.7758 3.9433 57.0209 8.9618 16.0118 5.9594 34.4155 63.3003 1.0976 9.2356 16.9769 14.6420 1.9712 241.8352 66.9066 220.4608 30.3244 34.6453 10.2798 62.8842 911.5067 29.6222 23.2603 77.2268 18.3362 67.0854 8.6224 35.4024 19.6406 5.7221 0.2336 2.8561 9.2790 6.6848 5.3402 9.3705 11.9473 10.6919 1.3695 7.5376 5.4677 0.21 0.12 -0.04 0.06 0.02 0.06 0.00 -0.07 -0.02 -0.02 0.01 -0.03 -0.08 -0.02 0.23 0.03 -0.14 -0.04 -0.00 -0.05 -0.00 0.00 -0.05 0.02 -0.01 -0.04 -0.00 0.01 -0.06 -0.02 -0.01 -0.04 0.00 -0.00 -0.04 0.04 -0.01 -0.03 -0.02 0.08 0.02 0.02 0.00 -0.05 -0.03 -0.03 -0.02 0.01 0.02 -0.10 -0.04 -0.03 -0.03 0.10 -0.06 0.02 -0.04 -0.07 -0.01 0.13 -0.09 0.05 -0.01 -0.10 0.04 0.08 -0.07 0.01 0.07 -0.00 -0.05 0.06 -0.13 0.11 -0.06 0.00 -0.00 -0.08 -0.12 0.15 -0.20 -0.05 0.09 -0.21 0.02 -0.06 0.01 -0.02 -0.03 0.00 0.02 -0.07 -0.01 0.01 -0.07 -0.02 0.01 -0.05 -0.03 -0.00 -0.05 0.01 -0.01 -0.04 -0.00 -0.01 -0.04 0.01 -0.08 -0.09 0.08 0.01 -0.02 -0.07 -0.02 -0.06 0.14 -0.05 0.04 -0.10 -0.11 0.08 -0.05 -0.12 0.06 0.10 0.03 -0.13 0.16 -0.18 0.15 -0.04 0.06 -0.05 -0.09 -0.16 0.23 -0.30 -0.05 0.13 -0.32 0.03 0.02 0.06 -0.06 -0.00 0.12 -0.01 0.02 -0.02 -0.03 0.12 -0.04 -0.01 -0.01 -0.13 0.02 -0.13 -0.05 -0.00 0.04 -0.02 -0.02 0.03 0.02 -0.02 0.07 -0.01 0.02 0.02 -0.05 -0.01 0.04 -0.02 -0.03 0.03 0.05 -0.02 0.07 -0.03 -0.02 0.02 0.07 -0.01 -0.01 -0.03 0.02 0.00 0.03 0.01 -0.07 -0.04 -0.03 -0.01 -0.08 0.10 0.02 0.20 0.02 -0.00 -0.02 0.14 0.03 0.26 0.10 0.02 0.16 -0.02 -0.04 -0.12 0.00 -0.02 -0.14 -0.03 -0.08 -0.09 -0.00 -0.05 -0.14 -0.04 -0.10 -0.09 -0.02 -0.09 -0.12 -0.01 0.01 0.02 -0.04 0.09 -0.00 0.03 -0.02 -0.05 0.01 0.01 -0.04 0.03 0.03 -0.08 0.00 0.02 -0.02 0.00 0.06 -0.05 -0.02 0.06 -0.01 -0.06 0.03 0.07 -0.02 0.01 -0.07 -0.09 -0.03 -0.21 0.14 0.03 0.28 0.21 0.05 0.40 0.13 0.02 0.20 0.02 0.01 -0.16 -0.05 -0.09 -0.08 0.01 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6463,1.2268,1.7531;-4.2724,2.1156,-.5182;.733,-2.139,.3233;1.0679,-2.6526,-1.8459;2.9681,2.4519,-.0867;2.3323,-2.6879,3.1764;-2.2345,-2.7125,-.3654;-1.9442,-1.2475,-.1132;-1.1162,-2.0149,-1.1485;-1.8998,-3.6955,.7394;-3.4506,-3.1167,-1.1766;-2.8368,-.1763,-.581;.3156,-2.3034,-.9552;-3.19,.8957,.1243;2.1345,-2.3792,.5814;3.0067,-1.2313,.0999;2.2253,-2.5529,2.0356;2.5522,.0781,.2527;4.2402,-1.4982,-.4908;3.3383,1.1226,-.2237;5.0278,-.4355,-.9337;4.5789,.8764,-.8106;1.621,2.8131,-.1422;.7588,2.2983,-1.1098;1.1948,3.7787,.7643;-.5552,2.7608,-1.1568;-.119,4.2415,.6977;-.9969,3.7341,-.2594;-1.4253,-1.0525,.8163;-1.3435,-1.8284,-2.1907;-2.7752,-3.8237,1.383;-1.0672,-3.3656,1.3593;-1.6492,-4.672,.3135;-4.338,-3.1295,-.5363;-3.3085,-4.1247,-1.5768;-3.6415,-2.4456,-2.0149;-3.2489,-.2581,-1.5804;2.4454,-3.314,.1098;1.594,.2751,.7155;4.5752,-2.5215,-.613;5.9877,-.6309,-1.3967;5.1708,1.7101,-1.1684;1.108,1.5481,-1.8084;1.8903,4.1573,1.5037;-1.2332,2.3588,-1.9004;-.4555,4.994,1.4017;-2.0198,4.0868,-.3006; Gaussian 16 18-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6463,1.2268,1.7531;-4.2724,2.1156,-.5182;.733,-2.139,.3233;1.0679,-2.6526,-1.8459;2.9681,2.4519,-.0867;2.3323,-2.6879,3.1764;-2.2345,-2.7125,-.3654;-1.9442,-1.2475,-.1132;-1.1162,-2.0149,-1.1485;-1.8998,-3.6955,.7394;-3.4506,-3.1167,-1.1766;-2.8368,-.1763,-.581;.3156,-2.3034,-.9552;-3.19,.8957,.1243;2.1345,-2.3792,.5814;3.0067,-1.2313,.0999;2.2253,-2.5529,2.0356;2.5522,.0781,.2527;4.2402,-1.4982,-.4908;3.3383,1.1226,-.2237;5.0278,-.4355,-.9337;4.5789,.8764,-.8106;1.621,2.8131,-.1422;.7588,2.2983,-1.1098;1.1948,3.7787,.7643;-.5552,2.7608,-1.1568;-.119,4.2415,.6977;-.9969,3.7341,-.2594;-1.4253,-1.0525,.8163;-1.3435,-1.8284,-2.1907;-2.7752,-3.8237,1.383;-1.0672,-3.3656,1.3593;-1.6492,-4.672,.3135;-4.338,-3.1295,-.5363;-3.3085,-4.1247,-1.5768;-3.6415,-2.4456,-2.0149;-3.2489,-.2581,-1.5804;2.4454,-3.314,.1098;1.594,.2751,.7155;4.5752,-2.5215,-.613;5.9877,-.6309,-1.3967;5.1708,1.7101,-1.1684;1.108,1.5481,-1.8084;1.8903,4.1573,1.5037;-1.2332,2.3588,-1.9004;-.4555,4.994,1.4017;-2.0198,4.0868,-.3006; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-theta CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2916.0156414962 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 -0.0591630251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931375 0.000000 4.979180 6.622905 0.000000 6.465090 7.281222 2.254191 0.000000 6.033831 7.261084 5.122506 5.723753 0.000000 6.491321 8.963570 3.316536 5.179157 6.121322 0.000000 4.491728 5.242744 3.099874 3.619539 7.335906 5.779343 0.000000 3.177732 4.110294 2.855242 3.748184 6.149466 5.584317 1.514679 0.000000 4.611825 5.236314 2.366705 2.379766 6.144999 5.572301 1.533131 1.531758 0.000000 5.080671 6.401454 3.086650 4.071688 7.884735 4.986454 1.516220 2.592619 2.646282 0.000000 5.300600 5.337201 4.550614 4.591277 8.567198 7.250834 1.516688 2.625725 2.581501 2.532016 0.000000 2.730044 2.705079 4.172922 4.793572 6.391273 6.866314 2.615628 1.470730 2.581230 3.873757 3.062286 0.000000 5.345051 6.384924 1.354912 1.217077 5.513879 4.613585 2.649157 2.632535 1.473318 3.117287 3.859341 3.821244 0.000000 1.748711 1.752832 4.963748 5.882337 6.355138 7.256265 3.764602 2.490350 3.793730 4.808534 4.226168 1.331017 4.867108 0.000000 6.101826 7.903162 1.445153 2.665290 4.947867 2.620861 4.482776 4.289345 3.700301 4.246508 5.901455 5.560358 2.382229 6.267711 0.000000 6.382123 8.035434 2.458325 3.092724 3.688179 3.470095 5.466274 4.955426 4.378437 5.527609 6.846922 5.976858 3.082930 6.551603 1.519944 0.000000 6.172388 8.398585 2.308725 4.051582 5.486685 1.153802 5.067570 4.868869 4.646923 4.472391 6.546156 6.174124 3.557236 6.698603 1.467367 2.470579 0.000000 5.531274 7.163822 2.868742 3.750159 2.433810 4.030777 5.575081 4.701899 4.449831 5.856323 6.948589 5.459024 3.483199 5.801510 2.514121 1.394418 3.194860 0.000000 7.738541 9.247935 3.657074 3.637666 4.169536 4.301694 6.588803 6.200965 5.421353 6.636387 7.889143 7.199986 4.033221 7.830540 2.521912 1.393500 3.399242 2.426293 0.000000 6.303527 7.680846 4.210074 4.694475 1.386731 5.205116 6.766393 5.790828 5.526454 7.181860 8.060330 6.320349 4.627006 6.541505 3.789478 2.399082 4.455565 1.391416 2.784449 0.000000 8.299041 9.652658 4.788252 4.629088 3.646522 5.406716 7.632074 7.066862 6.347401 7.836995 8.895557 7.876767 5.068974 8.391879 3.800643 2.405550 4.599315 2.792858 1.394885 2.405417 0.000000 7.674607 8.942426 5.016959 5.084632 2.366662 5.800732 7.713733 6.895513 6.396002 8.079549 8.975124 7.493621 5.320580 7.825013 4.302603 2.782753 5.039859 2.424008 2.419871 1.394328 1.392050 0.000000 4.931345 5.946375 5.052518 5.751669 1.395773 6.463781 6.741379 5.403581 5.640368 7.452116 7.871030 5.385215 5.342564 5.185785 5.267573 4.282046 5.822479 2.916062 5.056572 2.411161 4.773486 3.598186 0.000000 4.575914 5.069125 4.663010 5.014816 2.439499 6.760912 5.884019 4.568509 4.703229 6.812682 6.858983 4.396752 4.625541 4.368413 5.160585 4.355961 5.964698 3.162603 5.188121 2.970070 5.072371 4.087151 1.394468 0.000000 4.716430 5.856750 5.952046 6.941948 2.372517 6.994993 7.427816 5.990467 6.524221 8.089553 8.537824 5.805710 6.381345 5.286568 6.231922 5.368855 6.539654 3.974784 6.220549 3.553259 5.944261 4.728159 1.391319 2.427745 0.000000 3.897849 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3.275414 2.571549 6.429432 6.561702 2.215169 2.239231 1.082803 3.518629 2.669791 2.747795 2.122396 4.023675 4.481487 4.952493 5.578748 4.978069 5.846071 5.873388 6.641809 6.655556 5.876024 4.755799 6.827516 4.769876 6.832685 5.898469 3.106518 0.000000 5.065698 6.413368 4.033448 5.154270 8.633021 5.531085 2.141062 3.092971 3.526021 1.094043 2.740009 4.143055 4.163094 4.902009 5.180160 6.465051 5.200604 6.699438 7.624673 8.026372 8.816691 8.999273 8.105532 7.495471 8.598921 7.398318 8.518954 7.936071 3.134237 4.336131 0.000000 4.872243 6.621294 2.412191 3.916679 7.226222 3.913786 2.182625 2.724698 2.848904 1.089165 3.489049 4.131360 2.897810 4.918387 3.439322 4.768417 3.458135 5.116976 5.922775 6.485261 7.140918 7.388005 6.903408 6.442865 7.517485 6.642749 7.694456 7.282291 2.402887 3.878363 1.768521 0.000000 6.153224 7.324167 3.477221 4.015393 8.498788 5.290108 2.154777 3.463589 3.079256 1.094461 2.807877 4.735150 3.328677 5.780084 4.432224 5.793175 4.740072 6.341783 6.738349 7.664261 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7.355948 3.860383 3.402085 3.400399 2.153189 2.152545 1.082755 5.292674 6.246568 8.122876 7.694205 8.788075 7.583131 8.409447 6.945540 4.693245 8.653245 5.349821 9.341358 9.358354 7.622716 4.301386 4.306926 2.482767 2.483497 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8736,.5923,1.7891;-4.6735,1.1116,-.4656;1.1471,-1.9494,.3176;1.5679,-2.3706,-1.8566;2.322,3.0201,-.0866;2.8515,-2.1448,3.1559;-1.6291,-3.1551,-.3518;-1.6637,-1.6628,-.0945;-.6968,-2.2276,-1.1398;-1.0786,-4.0447,.7457;-2.7343,-3.8127,-1.1559;-2.7726,-.8111,-.5504;.765,-2.197,-.9586;-3.3455,.1557,.1628;2.5693,-1.8786,.5639;3.1657,-.5663,.0816;2.7081,-2.0327,2.0166;2.4375,.6117,.2443;4.4228,-.5554,-.5196;2.9725,1.8042,-.2329;4.9555,.655,-.9631;4.232,1.8368,-.8302;.9282,3.0784,-.1302;.1912,2.3908,-1.0939;.309,3.9248,.7841;-1.1925,2.5553,-1.1287;-1.0747,4.0896,.7296;-1.8286,3.4058,-.2234;-1.1922,-1.3622,.832;-.968,-2.092,-2.1793;-1.8994,-4.3632,1.3951;-.333,-3.5429,1.361;-.6243,-4.9416,.3131;-3.5921,-4.021,-.509;-2.3789,-4.764,-1.5621;-3.0742,-3.1968,-1.9894;-3.1652,-.9777,-1.5471;3.073,-2.7214,.0855;1.4633,.5932,.7152;4.9722,-1.4804,-.6494;5.931,.6755,-1.4343;4.6244,2.7808,-1.1883;.69,1.7372,-1.7988;.9112,4.4439,1.5202;-1.7725,2.0172,-1.8692;-1.5615,4.7482,1.4399;-2.9041,3.5266,-.2551; 0.1833639 0.1367709 0.0935891 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= 1.19D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.14D-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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96030867063 -2050.96030867 1 2.043975005305e+03 -1.065030077364e+04 3.639391764621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245507720 LenY= 4244907870 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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1.70032 1.71292 1.72459 1.72498 1.73188 1.73848 1.74128 1.75291 1.75751 1.76452 1.76743 1.77653 1.78991 1.80184 1.80770 1.81437 1.81863 1.82487 1.82798 1.83955 1.85391 1.85925 1.86281 1.86950 1.87889 1.89293 1.90661 1.91683 1.91943 1.92243 1.93192 1.93973 1.94656 1.94756 1.95873 1.96457 1.97726 1.98044 1.98643 1.99446 2.00213 2.00737 2.01260 2.01565 2.02624 2.02940 2.03901 2.04714 2.05209 2.05334 2.06140 2.06913 2.08164 2.08585 2.09791 2.09801 2.10010 2.11421 2.11984 2.12452 2.13975 2.16666 2.18771 2.20184 2.21714 2.22043 2.23726 2.24428 2.25386 2.26096 2.27545 2.28992 2.30939 2.31597 2.33429 2.34157 2.34779 2.35301 2.35876 2.37459 2.39349 2.40105 2.41306 2.41713 2.42222 2.44005 2.45534 2.45959 2.48042 2.48543 2.49384 2.50542 2.51269 2.51840 2.53288 2.53566 2.55323 2.56806 2.57621 2.59990 2.61600 2.62301 2.63210 2.63348 2.64837 2.65574 2.66281 2.66842 2.67387 2.68240 2.69816 2.71453 2.71963 2.72604 2.73016 2.73548 2.74364 2.75065 2.76010 2.76644 2.77098 2.77806 2.78813 2.79151 2.79519 2.79874 2.80917 2.81353 2.81378 2.82448 2.82938 2.83339 2.85024 2.85591 2.86244 2.86929 2.87016 2.88468 2.89204 2.90191 2.91061 2.91992 2.92178 2.93002 2.94485 2.94791 2.95329 2.97020 2.98796 2.99706 3.00148 3.01122 3.02315 3.04207 3.05037 3.06783 3.07875 3.09883 3.10734 3.10944 3.11473 3.12510 3.15036 3.15576 3.16206 3.17588 3.18046 3.18941 3.19725 3.22236 3.23005 3.25447 3.26434 3.27052 3.31196 3.34696 3.35924 3.37066 3.38621 3.39812 3.40510 3.41070 3.45466 3.47054 3.53145 3.54673 3.55815 3.58234 3.59591 3.62348 3.65129 3.65786 3.69217 3.70269 3.71869 3.72422 3.79326 3.81231 3.83528 3.84471 3.86151 3.90126 3.96895 3.97575 4.00002 4.01292 4.02737 4.04265 4.08929 4.10762 4.14667 4.15768 4.16892 4.18157 4.18306 4.23562 4.24428 4.31750 4.33745 4.54013 4.56389 4.63058 4.84427 4.85421 5.12282 5.14408 5.15016 5.24901 5.42447 5.42926 5.65743 5.87294 5.89643 9.79721 9.82441 23.53632 23.60036 23.62664 23.77655 23.79993 23.87177 23.89079 23.94858 23.96299 23.96513 23.97333 23.98503 23.99868 24.01829 24.07219 24.07835 24.09073 24.10152 24.18187 24.19151 24.19722 24.35492 25.93880 25.99054 26.09128 26.14832 26.63395 26.70138 35.87401 49.92922 49.97892 50.02135 215.79527 215.82687 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 0.139259 0.110279 0.142613 -0.273187 -0.016101 -0.336179 0.513951 0.487629 -0.248950 -0.529236 -0.504121 -1.809405 -0.392114 0.546676 0.495173 1.153735 -0.461877 0.804434 -0.500516 -1.316430 -0.287505 -0.298288 -0.617131 0.085439 -0.199628 0.270573 -0.176350 -0.197513 0.200864 0.207759 0.165602 0.157912 0.166143 0.170065 0.170370 0.155832 0.206548 0.251961 0.201793 0.164222 0.175208 0.170424 0.175096 0.164990 0.165728 0.168899 0.175352 0.00000 -2.0687 -2.5750 -4.0400 5.2184 -171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622 8.8814 7.8616 -16.7429 8.2059 -5.1266 8.6622 77.2933 -54.3530 -56.9784 -47.1328 -13.7413 -81.5162 -79.9588 54.2743 15.4017 -0.9226 -7820.2594 -6061.3207 -1808.0640 3.1286 -261.9496 -11.8569 195.5121 -166.8690 160.3638 -2287.7654 -1778.9906 -1381.5282 33.2392 -58.0062 166.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-10-18T00:00:00.000 0 Wavefunction Cypermethrin-theta CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9603087 RMSD=4.848e-09 Dipole=-1.0036112,-0.8186931,-1.5929907 Quadrupole=9.2012984,3.3500344,-12.5513327,5.2930225,-2.1768767,7.0791636 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.6463215733 1.2267864003 1.7530985166 0 -4.272389425 2.1155535293 -0.5182349657 0 0.7329735547 -2.1389729643 0.3233213536 0 1.0678721151 -2.6525869689 -1.8458764631 0 2.9680523635 2.4519255672 -0.0867261056 0 2.3322682848 -2.6879258756 3.1764453673 0 -2.234506376 -2.7124935818 -0.3654147686 0 -1.9441597812 -1.2474532319 -0.1132054952 0 -1.1162299071 -2.0148668741 -1.1485274401 0 -1.899823984 -3.6954537167 0.7394383049 0 -3.4505902823 -3.1167377248 -1.1766302649 0 -2.8368100917 -0.1763063177 -0.5810362901 0 0.3155642837 -2.3033855937 -0.9551641401 0 -3.1899937661 0.8957477216 0.1243487885 0 2.1344578765 -2.3792420267 0.581354229 0 3.0066550128 -1.2313260816 0.0999082041 0 2.2253160768 -2.5528604968 2.0355783328 0 2.5521681391 0.078058836 0.2527258044 0 4.2402169794 -1.4981810709 -0.4908166357 0 3.3383047568 1.1225776339 -0.2237286708 0 5.0277878007 -0.4355024191 -0.9337053621 0 4.5789438447 0.8764346101 -0.810567767 0 1.620951698 2.8130666815 -0.1422257929 0 0.7587824924 2.2982746221 -1.1097971424 0 1.1948410689 3.7787216761 0.7642559592 0 -0.5552206741 2.7608298414 -1.1567522273 0 -0.1190030198 4.2414698927 0.6976630847 0 -0.9969179052 3.734134213 -0.2594362076 0 -1.4253018463 -1.0524501388 0.8162627592 0 -1.3435085993 -1.8284342597 -2.1906646024 0 -2.7752151187 -3.8237294918 1.3829947848 0 -1.0672229345 -3.3656142166 1.3593274167 0 -1.6492174536 -4.6719816069 0.3134864594 0 -4.3379739101 -3.1294830616 -0.536308136 0 -3.3085295093 -4.1247446576 -1.5768456061 0 -3.6414854454 -2.4455884833 -2.0148803536 0 -3.2488869341 -0.2580995816 -1.5803901715 0 2.4453899009 -3.3140473629 0.1098285398 0 1.5939952778 0.2751374435 0.7155081642 0 4.5752119122 -2.5214754978 -0.613034668 0 5.987720919 -0.630912644 -1.3967472908 0 5.1707600522 1.7101440444 -1.1683764334 0 1.1079979733 1.548065244 -1.8084311233 0 1.8903299256 4.1573094523 1.503722166 0 -1.2332166144 2.3587786018 -1.9003794868 0 -0.4554948345 4.9939643608 1.4016988743 0 -2.0198103227 4.0867775752 -0.3005604986 Gaussian 16 18-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6463,1.2268,1.7531;-4.2724,2.1156,-.5182;.733,-2.139,.3233;1.0679,-2.6526,-1.8459;2.9681,2.4519,-.0867;2.3323,-2.6879,3.1764;-2.2345,-2.7125,-.3654;-1.9442,-1.2475,-.1132;-1.1162,-2.0149,-1.1485;-1.8998,-3.6955,.7394;-3.4506,-3.1167,-1.1766;-2.8368,-.1763,-.581;.3156,-2.3034,-.9552;-3.19,.8957,.1243;2.1345,-2.3792,.5814;3.0067,-1.2313,.0999;2.2253,-2.5529,2.0356;2.5522,.0781,.2527;4.2402,-1.4982,-.4908;3.3383,1.1226,-.2237;5.0278,-.4355,-.9337;4.5789,.8764,-.8106;1.621,2.8131,-.1422;.7588,2.2983,-1.1098;1.1948,3.7787,.7643;-.5552,2.7608,-1.1568;-.119,4.2415,.6977;-.9969,3.7341,-.2594;-1.4253,-1.0525,.8163;-1.3435,-1.8284,-2.1907;-2.7752,-3.8237,1.383;-1.0672,-3.3656,1.3593;-1.6492,-4.672,.3135;-4.338,-3.1295,-.5363;-3.3085,-4.1247,-1.5768;-3.6415,-2.4456,-2.0149;-3.2489,-.2581,-1.5804;2.4454,-3.314,.1098;1.594,.2751,.7155;4.5752,-2.5215,-.613;5.9877,-.6309,-1.3967;5.1708,1.7101,-1.1684;1.108,1.5481,-1.8084;1.8903,4.1573,1.5037;-1.2332,2.3588,-1.9004;-.4555,4.994,1.4017;-2.0198,4.0868,-.3006; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-theta CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2916.0156414962 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 -0.0591630251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931375 0.000000 4.979180 6.622905 0.000000 6.465090 7.281222 2.254191 0.000000 6.033831 7.261084 5.122506 5.723753 0.000000 6.491321 8.963570 3.316536 5.179157 6.121322 0.000000 4.491728 5.242744 3.099874 3.619539 7.335906 5.779343 0.000000 3.177732 4.110294 2.855242 3.748184 6.149466 5.584317 1.514679 0.000000 4.611825 5.236314 2.366705 2.379766 6.144999 5.572301 1.533131 1.531758 0.000000 5.080671 6.401454 3.086650 4.071688 7.884735 4.986454 1.516220 2.592619 2.646282 0.000000 5.300600 5.337201 4.550614 4.591277 8.567198 7.250834 1.516688 2.625725 2.581501 2.532016 0.000000 2.730044 2.705079 4.172922 4.793572 6.391273 6.866314 2.615628 1.470730 2.581230 3.873757 3.062286 0.000000 5.345051 6.384924 1.354912 1.217077 5.513879 4.613585 2.649157 2.632535 1.473318 3.117287 3.859341 3.821244 0.000000 1.748711 1.752832 4.963748 5.882337 6.355138 7.256265 3.764602 2.490350 3.793730 4.808534 4.226168 1.331017 4.867108 0.000000 6.101826 7.903162 1.445153 2.665290 4.947867 2.620861 4.482776 4.289345 3.700301 4.246508 5.901455 5.560358 2.382229 6.267711 0.000000 6.382123 8.035434 2.458325 3.092724 3.688179 3.470095 5.466274 4.955426 4.378437 5.527609 6.846922 5.976858 3.082930 6.551603 1.519944 0.000000 6.172388 8.398585 2.308725 4.051582 5.486685 1.153802 5.067570 4.868869 4.646923 4.472391 6.546156 6.174124 3.557236 6.698603 1.467367 2.470579 0.000000 5.531274 7.163822 2.868742 3.750159 2.433810 4.030777 5.575081 4.701899 4.449831 5.856323 6.948589 5.459024 3.483199 5.801510 2.514121 1.394418 3.194860 0.000000 7.738541 9.247935 3.657074 3.637666 4.169536 4.301694 6.588803 6.200965 5.421353 6.636387 7.889143 7.199986 4.033221 7.830540 2.521912 1.393500 3.399242 2.426293 0.000000 6.303527 7.680846 4.210074 4.694475 1.386731 5.205116 6.766393 5.790828 5.526454 7.181860 8.060330 6.320349 4.627006 6.541505 3.789478 2.399082 4.455565 1.391416 2.784449 0.000000 8.299041 9.652658 4.788252 4.629088 3.646522 5.406716 7.632074 7.066862 6.347401 7.836995 8.895557 7.876767 5.068974 8.391879 3.800643 2.405550 4.599315 2.792858 1.394885 2.405417 0.000000 7.674607 8.942426 5.016959 5.084632 2.366662 5.800732 7.713733 6.895513 6.396002 8.079549 8.975124 7.493621 5.320580 7.825013 4.302603 2.782753 5.039859 2.424008 2.419871 1.394328 1.392050 0.000000 4.931345 5.946375 5.052518 5.751669 1.395773 6.463781 6.741379 5.403581 5.640368 7.452116 7.871030 5.385215 5.342564 5.185785 5.267573 4.282046 5.822479 2.916062 5.056572 2.411161 4.773486 3.598186 0.000000 4.575914 5.069125 4.663010 5.014816 2.439499 6.760912 5.884019 4.568509 4.703229 6.812682 6.858983 4.396752 4.625541 4.368413 5.160585 4.355961 5.964698 3.162603 5.188121 2.970070 5.072371 4.087151 1.394468 0.000000 4.716430 5.856750 5.952046 6.941948 2.372517 6.994993 7.427816 5.990467 6.524221 8.089553 8.537824 5.805710 6.381345 5.286568 6.231922 5.368855 6.539654 3.974784 6.220549 3.553259 5.944261 4.728159 1.391319 2.427745 0.000000 3.897849 3.826412 5.278080 5.693365 3.695109 7.536785 5.779575 4.368578 4.808542 6.862004 6.552050 3.763491 5.142488 3.473007 6.056049 5.495768 6.793943 4.340479 6.448168 4.325962 6.437101 5.480003 2.401608 1.393832 2.790895 0.000000 4.073033 4.821675 6.447949 7.443540 3.653443 7.756908 7.345958 5.840974 6.598836 8.134361 8.291904 5.342124 6.764305 4.577503 6.994672 6.330762 7.310867 4.966600 7.304716 4.746518 7.143171 5.972347 2.402747 2.795251 1.394545 2.412765 0.000000 3.613533 3.662717 6.150245 6.897127 4.170717 8.008222 6.565201 5.072954 5.818568 7.550614 7.334589 4.333610 6.217579 3.607397 6.919958 6.388546 7.428067 5.121055 7.406635 5.061191 7.357825 6.289708 2.777651 2.422249 2.419451 1.395562 1.394332 0.000000 2.750176 4.463523 2.466105 3.982881 5.691889 4.729120 2.192468 1.082197 2.209564 2.686362 3.512079 2.170813 2.780901 2.718153 3.806238 4.493039 4.130977 4.173235 5.831401 5.338940 6.714565 6.512921 5.014038 4.439289 5.496187 4.380746 5.453996 4.924635 0.000000 5.156061 5.189451 3.275414 2.571549 6.429432 6.561702 2.215169 2.239231 1.082803 3.518629 2.669791 2.747795 2.122396 4.023675 4.481487 4.952493 5.578748 4.978069 5.846071 5.873388 6.641809 6.655556 5.876024 4.755799 6.827516 4.769876 6.832685 5.898469 3.106518 0.000000 5.065698 6.413368 4.033448 5.154270 8.633021 5.531085 2.141062 3.092971 3.526021 1.094043 2.740009 4.143055 4.163094 4.902009 5.180160 6.465051 5.200604 6.699438 7.624673 8.026372 8.816691 8.999273 8.105532 7.495471 8.598921 7.398318 8.518954 7.936071 3.134237 4.336131 0.000000 4.872243 6.621294 2.412191 3.916679 7.226222 3.913786 2.182625 2.724698 2.848904 1.089165 3.489049 4.131360 2.897810 4.918387 3.439322 4.768417 3.458135 5.116976 5.922775 6.485261 7.140918 7.388005 6.903408 6.442865 7.517485 6.642749 7.694456 7.282291 2.402887 3.878363 1.768521 0.000000 6.153224 7.324167 3.477221 4.015393 8.498788 5.290108 2.154777 3.463589 3.079256 1.094461 2.807877 4.735150 3.328677 5.780084 4.432224 5.793175 4.740072 6.341783 6.738349 7.664261 8.005351 8.416556 8.180931 7.510571 8.927836 7.655398 9.052003 8.450829 3.661138 3.801315 1.769534 1.771750 0.000000 5.203860 5.245478 5.237803 5.582613 9.205013 7.646675 2.151200 3.074313 3.463642 2.809346 1.094360 3.313117 4.744818 4.237548 6.610931 7.612578 7.072755 7.641005 8.732043 8.780830 9.753612 9.779265 8.424844 7.467688 8.945770 7.027799 8.582153 7.638623 3.824549 3.660116 2.570587 3.787744 3.214166 0.000000 6.337660 6.402422 4.887501 4.625205 9.212412 7.515106 2.148382 3.504647 3.072657 2.744797 1.093815 4.099307 4.103400 5.302212 6.109887 7.145973 6.792928 7.440340 8.066094 8.575880 9.138836 9.370764 8.630825 7.616846 9.392863 7.427538 9.237966 8.297053 4.325796 3.084011 3.022530 3.771054 2.574129 1.770034 0.000000 5.354844 4.841694 4.969617 4.716933 8.449226 7.917975 2.184391 2.816524 2.704257 3.490246 1.090663 2.802330 4.098959 3.993078 6.332958 7.081281 7.130013 7.062024 8.083414 8.040989 8.964691 8.947718 7.671606 6.533435 8.357972 6.112954 8.030101 6.947251 3.855862 2.385891 3.767659 4.342644 3.787776 1.771718 1.767003 0.000000 3.698664 2.794631 4.797605 4.943527 6.944466 7.725337 2.920477 2.198582 2.796598 4.360846 2.894049 1.084069 4.156852 2.059361 6.176794 6.549991 6.950400 6.093074 7.668875 6.865704 8.303795 7.946995 5.934282 4.776811 6.445154 4.068076 5.935640 4.770138 3.114547 2.543394 4.660443 4.801900 5.062417 3.243618 3.867107 2.264514 0.000000 7.017481 8.660461 2.087762 2.481908 5.792949 3.131926 4.742273 4.856820 3.994554 4.407126 6.037921 6.182584 2.586852 7.034212 1.092189 2.157045 2.082391 3.396793 2.622889 4.537863 4.005467 4.791589 6.187468 5.985841 7.231841 6.892897 8.000469 7.852560 4.538295 4.674940 5.397726 3.728586 4.318712 6.816567 6.050594 6.505279 6.679854 0.000000 4.467943 6.270863 2.592894 3.925438 2.696297 3.921862 4.975114 3.939999 4.008001 5.288945 6.366541 4.638628 3.327809 4.860162 2.712163 2.154995 3.184136 1.082175 3.406225 2.154747 3.875028 3.405934 2.679089 2.849983 3.526585 3.781951 4.320472 4.430351 3.299817 4.636786 6.027956 4.555399 5.929084 6.953182 6.974855 6.501356 5.386000 3.738177 0.000000 8.473405 9.989548 3.973143 3.720016 5.253064 4.406661 6.816896 6.661469 5.738982 6.718147 8.067557 7.774247 4.278927 8.515842 2.721043 2.152474 3.540924 3.405852 1.083647 3.867896 2.158457 3.403649 6.116098 6.167811 7.281231 7.383747 8.336127 8.384886 6.340906 6.164453 7.727145 6.036543 6.650311 8.934229 8.102640 8.335769 8.202144 2.384710 4.298107 0.000000 9.376527 10.657613 5.731078 5.337958 4.509817 6.205460 8.544100 8.058681 7.241758 8.727432 9.762658 8.873804 5.930052 9.427347 4.670886 3.389281 5.443384 3.876393 2.150961 3.386755 1.083543 2.144844 5.701183 6.000356 6.861961 7.373710 8.088185 8.314583 7.747775 7.470695 9.731911 8.052749 8.807835 10.658479 9.932752 9.818185 9.245953 4.692237 4.958566 2.486688 0.000000 8.359152 9.474181 6.060925 6.027115 2.563616 6.802759 8.662704 7.777072 7.307691 9.102384 9.880614 8.247717 6.302920 8.499211 5.385515 3.865766 6.092140 3.397095 3.408570 2.143708 2.163171 1.083210 3.856237 4.451390 4.880780 5.821592 6.153967 6.554614 7.421506 7.483469 10.013579 8.430008 9.457248 10.688195 10.301025 9.779691 8.656454 5.856957 4.289698 4.309256 2.490005 0.000000 5.184846 5.561944 4.275425 4.201011 2.690917 6.655182 5.604194 4.472626 4.251723 6.559964 6.552884 4.476770 4.023641 4.757509 4.710460 3.869325 5.730829 2.914604 4.563608 2.768861 4.479335 3.673457 2.153971 1.082984 3.406184 2.159115 3.878204 3.407191 4.479878 4.190076 7.356679 6.237830 7.126974 7.290841 7.193060 6.208823 4.721936 5.395227 2.868241 5.478294 5.359956 4.116063 0.000000 5.406603 6.799720 6.509684 7.633540 2.568919 7.060493 8.228131 6.821233 7.359999 8.753016 9.413898 6.743315 7.089893 6.192749 6.605821 5.679284 6.739545 4.317790 6.440864 3.780253 6.072777 4.832052 2.142125 3.401014 1.083441 3.874145 2.166618 3.409399 6.213502 7.741791 9.245478 8.084698 9.586524 9.800553 10.252339 9.304827 7.444403 7.620512 3.972450 7.503027 6.937464 4.887735 4.288421 0.000000 4.077521 3.347544 5.388926 5.514686 4.576972 7.997253 5.392263 4.087094 4.439340 6.638278 5.951625 3.277016 5.002792 3.173163 6.320528 5.904787 7.181741 4.915962 6.842622 5.023759 6.924063 6.096412 3.382863 2.144001 3.874530 1.083654 3.396443 2.154097 4.365034 4.198712 7.168104 6.589531 7.382808 6.451451 6.815253 5.375390 3.318640 7.053654 4.379219 7.694932 7.831592 6.478231 2.479314 4.957738 0.000000 4.372051 5.151706 7.311235 8.446132 4.516420 8.362582 8.104139 6.592902 7.487586 8.833497 9.022298 6.027736 7.707182 5.089645 7.857798 7.241228 8.033873 5.876419 8.232817 5.658848 8.062234 6.869771 3.384028 3.879281 2.146336 3.397427 1.084039 2.153992 6.151617 7.761364 9.117740 8.382038 9.799984 9.209773 10.008116 8.784674 6.654327 8.894218 5.190240 9.265473 8.999198 7.003107 4.962224 2.492648 4.295670 0.000000 3.576252 3.001203 6.835716 7.572372 5.253308 8.770790 6.802969 5.338056 6.226200 7.852332 7.396301 4.349717 6.834959 3.425281 7.735963 7.328571 8.219698 6.105648 8.391418 6.123870 8.397650 7.355948 3.860383 3.402085 3.400399 2.153189 2.152545 1.082755 5.292674 6.246568 8.122876 7.694205 8.788075 7.583131 8.409447 6.945540 4.693245 8.653245 5.349821 9.341358 9.358354 7.622716 4.301386 4.306926 2.482767 2.483497 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8736,.5923,1.7891;-4.6735,1.1116,-.4656;1.1471,-1.9494,.3176;1.5679,-2.3706,-1.8566;2.322,3.0201,-.0866;2.8515,-2.1448,3.1559;-1.6291,-3.1551,-.3518;-1.6637,-1.6628,-.0945;-.6968,-2.2276,-1.1398;-1.0786,-4.0447,.7457;-2.7343,-3.8127,-1.1559;-2.7726,-.8111,-.5504;.765,-2.197,-.9586;-3.3455,.1557,.1628;2.5693,-1.8786,.5639;3.1657,-.5663,.0816;2.7081,-2.0327,2.0166;2.4375,.6117,.2443;4.4228,-.5554,-.5196;2.9725,1.8042,-.2329;4.9555,.655,-.9631;4.232,1.8368,-.8302;.9282,3.0784,-.1302;.1912,2.3908,-1.0939;.309,3.9248,.7841;-1.1925,2.5553,-1.1287;-1.0747,4.0896,.7296;-1.8286,3.4058,-.2234;-1.1922,-1.3622,.832;-.968,-2.092,-2.1793;-1.8994,-4.3632,1.3951;-.333,-3.5429,1.361;-.6243,-4.9416,.3131;-3.5921,-4.021,-.509;-2.3789,-4.764,-1.5621;-3.0742,-3.1968,-1.9894;-3.1652,-.9777,-1.5471;3.073,-2.7214,.0855;1.4633,.5932,.7152;4.9722,-1.4804,-.6494;5.931,.6755,-1.4343;4.6244,2.7808,-1.1883;.69,1.7372,-1.7988;.9112,4.4439,1.5202;-1.7725,2.0172,-1.8692;-1.5615,4.7482,1.4399;-2.9041,3.5266,-.2551; 0.1833639 0.1367709 0.0935891 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= 1.19D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 6.14D-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= 761 761 761 761 761 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96030867063 -2050.96030867 1 2.043975005305e+03 -1.065030077364e+04 3.639391764621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245507720 LenY= 4244907870 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 4.4929 275.95 0.0463 0.000 108 109 0.67945 -2050.79519698 2 Singlet-A 4.8756 254.29 0.0027 0.000 107 110 0.10117 108 110 0.67606 108 111 0.13133 3 Singlet-A 4.9405 250.95 0.1075 0.000 107 110 0.11175 108 110 -0.13825 108 111 0.64482 4 Singlet-A 4.9724 249.35 0.0301 0.000 107 109 0.62039 107 110 -0.23295 107 112 0.12589 5 Singlet-A 5.0496 245.53 0.0722 0.000 104 111 0.11804 106 109 0.12848 106 111 -0.16353 106 115 0.11231 108 111 0.15056 108 112 0.51508 108 113 -0.26100 108 114 0.11288 6 Singlet-A 5.0644 244.81 0.0851 0.000 107 109 0.31658 107 110 0.54787 107 112 -0.15084 107 113 -0.12810 107 114 0.13382 7 Singlet-A 5.1812 239.29 0.0464 0.000 107 110 0.19485 107 111 0.12395 107 112 0.36813 107 113 0.46777 107 115 0.12395 108 113 0.17626 8 Singlet-A 5.2816 234.75 0.0112 0.000 104 109 0.14722 104 111 0.16343 105 109 -0.36248 105 111 0.15872 106 109 0.47003 108 112 -0.14016 108 113 0.13315 9 Singlet-A 5.3335 232.46 0.0003 0.000 107 111 -0.14238 107 113 -0.11687 108 112 0.37615 108 113 0.54600 10 Singlet-A 5.3848 230.25 0.0111 0.000 107 111 0.60758 107 112 -0.17708 108 113 0.17795 108 114 0.16394 PT72934.800S 2024-10-18T09:21:21.000 -101.57187 -101.57136 -19.19316 -19.17328 -19.13243 -14.33722 -10.32593 -10.29158 -10.28715 -10.24942 -10.24246 -10.23711 -10.20931 -10.20665 -10.20062 -10.20030 -10.19959 -10.18661 -10.18587 -10.18303 -10.18296 -10.17958 -10.17928 -10.17897 -10.17767 -10.17309 -10.16016 -10.15858 -9.48651 -9.48590 -7.25129 -7.25074 -7.24115 -7.24094 -7.24051 -7.24034 -1.13437 -1.08746 -1.04505 -0.93663 -0.92340 -0.89587 -0.88038 -0.86162 -0.84312 -0.81682 -0.77383 -0.77169 -0.75726 -0.75466 -0.73931 -0.72876 -0.69328 -0.67160 -0.64811 -0.63068 -0.61671 -0.60039 -0.59460 -0.58217 -0.56347 -0.55862 -0.54204 -0.51859 -0.50909 -0.50528 -0.49447 -0.49013 -0.48740 -0.48374 -0.47736 -0.46742 -0.45533 -0.44741 -0.44187 -0.44004 -0.43101 -0.42828 -0.41946 -0.41612 -0.41022 -0.40720 -0.40319 -0.39753 -0.39372 -0.38579 -0.38444 -0.37921 -0.37608 -0.37181 -0.36682 -0.36439 -0.36148 -0.35137 -0.35088 -0.34361 -0.34047 -0.33658 -0.33305 -0.33065 -0.32198 -0.30843 -0.29134 -0.27209 -0.26473 -0.26288 -0.24502 -0.23378 -0.04372 -0.03407 -0.02844 -0.02037 -0.01799 -0.01227 -0.00646 -0.00175 0.00282 0.01005 0.01446 0.01663 0.01770 0.02009 0.02968 0.02984 0.03342 0.03551 0.04111 0.04550 0.04739 0.04946 0.05381 0.05577 0.06137 0.06514 0.06728 0.06932 0.07138 0.07496 0.08069 0.08406 0.08674 0.09003 0.09120 0.09611 0.09798 0.09989 0.10302 0.10766 0.10834 0.11130 0.11363 0.11622 0.11991 0.12060 0.12304 0.12784 0.12980 0.13126 0.13401 0.13514 0.13706 0.14347 0.14614 0.14713 0.14990 0.15306 0.15508 0.15534 0.15690 0.15847 0.16331 0.16541 0.16855 0.17157 0.17212 0.17339 0.17937 0.18083 0.18313 0.18577 0.18699 0.19361 0.19462 0.19669 0.20004 0.20135 0.20269 0.20513 0.20855 0.21011 0.21191 0.21340 0.21768 0.21983 0.22146 0.22365 0.22576 0.22709 0.22864 0.22972 0.23189 0.23599 0.23698 0.23782 0.23998 0.24029 0.24465 0.24631 0.24695 0.24847 0.25113 0.25606 0.25758 0.25901 0.26312 0.26486 0.26725 0.27019 0.27133 0.27218 0.27324 0.27512 0.27616 0.27786 0.28258 0.28633 0.29016 0.29058 0.29266 0.29602 0.30003 0.30066 0.30569 0.30865 0.31229 0.31364 0.31755 0.31907 0.32717 0.32803 0.32991 0.33252 0.33410 0.33714 0.34031 0.34464 0.34897 0.34972 0.35514 0.35796 0.36097 0.36267 0.36378 0.37022 0.37386 0.37575 0.38048 0.38142 0.38751 0.39128 0.39699 0.40068 0.40846 0.41253 0.41319 0.42246 0.43052 0.44038 0.44609 0.45127 0.45870 0.46432 0.46848 0.47465 0.48460 0.48922 0.49364 0.49632 0.49989 0.51229 0.51384 0.51978 0.52782 0.53310 0.53430 0.54102 0.54551 0.55510 0.56447 0.56579 0.56850 0.57114 0.57688 0.57951 0.58489 0.58969 0.59462 0.59926 0.60038 0.60459 0.60937 0.61682 0.62070 0.62356 0.63162 0.63460 0.64208 0.64440 0.65170 0.65658 0.66234 0.66497 0.66726 0.66942 0.67113 0.67619 0.68240 0.68560 0.69215 0.69269 0.69515 0.70297 0.70388 0.70855 0.71177 0.71248 0.71705 0.72128 0.72498 0.72694 0.72793 0.73526 0.74064 0.74447 0.75067 0.75251 0.75876 0.76081 0.76517 0.76883 0.77206 0.77591 0.78114 0.78227 0.79226 0.79638 0.80030 0.80678 0.81111 0.81557 0.81587 0.81935 0.82483 0.82823 0.83650 0.83872 0.84364 0.84890 0.85369 0.85680 0.85978 0.86558 0.87202 0.88259 0.89070 0.89559 0.89936 0.90383 0.91441 0.91750 0.91870 0.92561 0.93098 0.93229 0.94169 0.94453 0.95308 0.96024 0.96426 0.96635 0.97555 0.97903 0.98734 0.99102 0.99451 1.00368 1.01184 1.01517 1.01702 1.02470 1.03670 1.03781 1.04736 1.05123 1.05466 1.05940 1.06818 1.07008 1.07966 1.08566 1.09534 1.10243 1.10515 1.10571 1.11445 1.12601 1.13406 1.13976 1.14578 1.15404 1.15615 1.18160 1.19027 1.19364 1.20335 1.20857 1.22670 1.23255 1.24999 1.25138 1.27025 1.28998 1.30216 1.31186 1.32124 1.32502 1.33036 1.34238 1.34615 1.36069 1.36228 1.37458 1.37789 1.39569 1.39884 1.41386 1.42871 1.43747 1.45707 1.46323 1.46744 1.47873 1.48775 1.49060 1.50694 1.50820 1.51548 1.51847 1.52007 1.52762 1.53319 1.53832 1.55176 1.55823 1.56743 1.57274 1.57494 1.58071 1.58696 1.59245 1.59718 1.60555 1.61482 1.62467 1.62574 1.62902 1.64038 1.65172 1.66008 1.66183 1.66619 1.67480 1.68023 1.68316 1.69291 1.69644 1.70032 1.71292 1.72459 1.72498 1.73188 1.73848 1.74128 1.75291 1.75751 1.76452 1.76743 1.77653 1.78991 1.80184 1.80770 1.81437 1.81863 1.82487 1.82798 1.83955 1.85391 1.85925 1.86281 1.86950 1.87889 1.89293 1.90661 1.91683 1.91943 1.92243 1.93192 1.93973 1.94656 1.94756 1.95873 1.96457 1.97726 1.98044 1.98643 1.99446 2.00213 2.00737 2.01260 2.01565 2.02624 2.02940 2.03901 2.04714 2.05209 2.05334 2.06140 2.06913 2.08164 2.08585 2.09791 2.09801 2.10010 2.11421 2.11984 2.12452 2.13975 2.16666 2.18771 2.20184 2.21714 2.22043 2.23726 2.24428 2.25386 2.26096 2.27545 2.28992 2.30939 2.31597 2.33429 2.34157 2.34779 2.35301 2.35876 2.37459 2.39349 2.40105 2.41306 2.41713 2.42222 2.44005 2.45534 2.45959 2.48042 2.48543 2.49384 2.50542 2.51269 2.51840 2.53288 2.53566 2.55323 2.56806 2.57621 2.59990 2.61600 2.62301 2.63210 2.63348 2.64837 2.65574 2.66281 2.66842 2.67387 2.68240 2.69816 2.71453 2.71963 2.72604 2.73016 2.73548 2.74364 2.75065 2.76010 2.76644 2.77098 2.77806 2.78813 2.79151 2.79519 2.79874 2.80917 2.81353 2.81378 2.82448 2.82938 2.83339 2.85024 2.85591 2.86244 2.86929 2.87016 2.88468 2.89204 2.90191 2.91061 2.91992 2.92178 2.93002 2.94485 2.94791 2.95329 2.97020 2.98796 2.99706 3.00148 3.01122 3.02315 3.04207 3.05037 3.06783 3.07875 3.09883 3.10734 3.10944 3.11473 3.12510 3.15036 3.15576 3.16206 3.17588 3.18046 3.18941 3.19725 3.22236 3.23005 3.25447 3.26434 3.27052 3.31196 3.34696 3.35924 3.37066 3.38621 3.39812 3.40510 3.41070 3.45466 3.47054 3.53145 3.54673 3.55815 3.58234 3.59591 3.62348 3.65129 3.65786 3.69217 3.70269 3.71869 3.72422 3.79326 3.81231 3.83528 3.84471 3.86151 3.90126 3.96895 3.97575 4.00002 4.01292 4.02737 4.04265 4.08929 4.10762 4.14667 4.15768 4.16892 4.18157 4.18306 4.23562 4.24428 4.31750 4.33745 4.54013 4.56389 4.63058 4.84427 4.85421 5.12282 5.14408 5.15016 5.24901 5.42447 5.42926 5.65743 5.87294 5.89643 9.79721 9.82441 23.53632 23.60036 23.62664 23.77655 23.79993 23.87177 23.89079 23.94858 23.96299 23.96513 23.97333 23.98503 23.99868 24.01829 24.07219 24.07835 24.09073 24.10152 24.18187 24.19151 24.19722 24.35492 25.93880 25.99054 26.09128 26.14832 26.63395 26.70138 35.87401 49.92922 49.97892 50.02135 215.79527 215.82687 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 0.139259 0.110279 0.142613 -0.273187 -0.016101 -0.336179 0.513951 0.487629 -0.248950 -0.529236 -0.504121 -1.809405 -0.392114 0.546676 0.495173 1.153735 -0.461877 0.804434 -0.500516 -1.316430 -0.287505 -0.298288 -0.617131 0.085439 -0.199628 0.270573 -0.176350 -0.197513 0.200864 0.207759 0.165602 0.157912 0.166143 0.170065 0.170370 0.155832 0.206548 0.251961 0.201793 0.164222 0.175208 0.170424 0.175096 0.164990 0.165728 0.168899 0.175352 0.00000 -2.0687 -2.5750 -4.0400 5.2184 -171.7615 -172.7813 -197.3858 8.2059 -5.1266 8.6622 8.8814 7.8616 -16.7429 8.2059 -5.1266 8.6622 77.2933 -54.3530 -56.9784 -47.1328 -13.7413 -81.5162 -79.9588 54.2743 15.4017 -0.9226 -7820.2594 -6061.3207 -1808.0640 3.1286 -261.9496 -11.8569 195.5121 -166.8690 160.3638 -2287.7654 -1778.9906 -1381.5282 33.2392 -58.0062 166.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-10-18T00:00:00.000 0 Electronic spectrum Cypermethrin-theta CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9603087 RMSD=4.705e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.6463215733 1.2267864003 1.7530985166 0 -4.272389425 2.1155535293 -0.5182349657 0 0.7329735547 -2.1389729643 0.3233213536 0 1.0678721151 -2.6525869689 -1.8458764631 0 2.9680523635 2.4519255672 -0.0867261056 0 2.3322682848 -2.6879258756 3.1764453673 0 -2.234506376 -2.7124935818 -0.3654147686 0 -1.9441597812 -1.2474532319 -0.1132054952 0 -1.1162299071 -2.0148668741 -1.1485274401 0 -1.899823984 -3.6954537167 0.7394383049 0 -3.4505902823 -3.1167377248 -1.1766302649 0 -2.8368100917 -0.1763063177 -0.5810362901 0 0.3155642837 -2.3033855937 -0.9551641401 0 -3.1899937661 0.8957477216 0.1243487885 0 2.1344578765 -2.3792420267 0.581354229 0 3.0066550128 -1.2313260816 0.0999082041 0 2.2253160768 -2.5528604968 2.0355783328 0 2.5521681391 0.078058836 0.2527258044 0 4.2402169794 -1.4981810709 -0.4908166357 0 3.3383047568 1.1225776339 -0.2237286708 0 5.0277878007 -0.4355024191 -0.9337053621 0 4.5789438447 0.8764346101 -0.810567767 0 1.620951698 2.8130666815 -0.1422257929 0 0.7587824924 2.2982746221 -1.1097971424 0 1.1948410689 3.7787216761 0.7642559592 0 -0.5552206741 2.7608298414 -1.1567522273 0 -0.1190030198 4.2414698927 0.6976630847 0 -0.9969179052 3.734134213 -0.2594362076 0 -1.4253018463 -1.0524501388 0.8162627592 0 -1.3435085993 -1.8284342597 -2.1906646024 0 -2.7752151187 -3.8237294918 1.3829947848 0 -1.0672229345 -3.3656142166 1.3593274167 0 -1.6492174536 -4.6719816069 0.3134864594 0 -4.3379739101 -3.1294830616 -0.536308136 0 -3.3085295093 -4.1247446576 -1.5768456061 0 -3.6414854454 -2.4455884833 -2.0148803536 0 -3.2488869341 -0.2580995816 -1.5803901715 0 2.4453899009 -3.3140473629 0.1098285398 0 1.5939952778 0.2751374435 0.7155081642 0 4.5752119122 -2.5214754978 -0.613034668 0 5.987720919 -0.630912644 -1.3967472908 0 5.1707600522 1.7101440444 -1.1683764334 0 1.1079979733 1.548065244 -1.8084311233 0 1.8903299256 4.1573094523 1.503722166 0 -1.2332166144 2.3587786018 -1.9003794868 0 -0.4554948345 4.9939643608 1.4016988743 0 -2.0198103227 4.0867775752 -0.3005604986 Gaussian 16 18-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6463,1.2268,1.7531;-4.2724,2.1156,-.5182;.733,-2.139,.3233;1.0679,-2.6526,-1.8459;2.9681,2.4519,-.0867;2.3323,-2.6879,3.1764;-2.2345,-2.7125,-.3654;-1.9442,-1.2475,-.1132;-1.1162,-2.0149,-1.1485;-1.8998,-3.6955,.7394;-3.4506,-3.1167,-1.1766;-2.8368,-.1763,-.581;.3156,-2.3034,-.9552;-3.19,.8957,.1243;2.1345,-2.3792,.5814;3.0067,-1.2313,.0999;2.2253,-2.5529,2.0356;2.5522,.0781,.2527;4.2402,-1.4982,-.4908;3.3383,1.1226,-.2237;5.0278,-.4355,-.9337;4.5789,.8764,-.8106;1.621,2.8131,-.1422;.7588,2.2983,-1.1098;1.1948,3.7787,.7643;-.5552,2.7608,-1.1568;-.119,4.2415,.6977;-.9969,3.7341,-.2594;-1.4253,-1.0525,.8163;-1.3435,-1.8284,-2.1907;-2.7752,-3.8237,1.383;-1.0672,-3.3656,1.3593;-1.6492,-4.672,.3135;-4.338,-3.1295,-.5363;-3.3085,-4.1247,-1.5768;-3.6415,-2.4456,-2.0149;-3.2489,-.2581,-1.5804;2.4454,-3.314,.1098;1.594,.2751,.7155;4.5752,-2.5215,-.613;5.9877,-.6309,-1.3967;5.1708,1.7101,-1.1684;1.108,1.5481,-1.8084;1.8903,4.1573,1.5037;-1.2332,2.3588,-1.9004;-.4555,4.994,1.4017;-2.0198,4.0868,-.3006; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-theta CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2916.0156414962 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 -0.0591630251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.931375 0.000000 4.979180 6.622905 0.000000 6.465090 7.281222 2.254191 0.000000 6.033831 7.261084 5.122506 5.723753 0.000000 6.491321 8.963570 3.316536 5.179157 6.121322 0.000000 4.491728 5.242744 3.099874 3.619539 7.335906 5.779343 0.000000 3.177732 4.110294 2.855242 3.748184 6.149466 5.584317 1.514679 0.000000 4.611825 5.236314 2.366705 2.379766 6.144999 5.572301 1.533131 1.531758 0.000000 5.080671 6.401454 3.086650 4.071688 7.884735 4.986454 1.516220 2.592619 2.646282 0.000000 5.300600 5.337201 4.550614 4.591277 8.567198 7.250834 1.516688 2.625725 2.581501 2.532016 0.000000 2.730044 2.705079 4.172922 4.793572 6.391273 6.866314 2.615628 1.470730 2.581230 3.873757 3.062286 0.000000 5.345051 6.384924 1.354912 1.217077 5.513879 4.613585 2.649157 2.632535 1.473318 3.117287 3.859341 3.821244 0.000000 1.748711 1.752832 4.963748 5.882337 6.355138 7.256265 3.764602 2.490350 3.793730 4.808534 4.226168 1.331017 4.867108 0.000000 6.101826 7.903162 1.445153 2.665290 4.947867 2.620861 4.482776 4.289345 3.700301 4.246508 5.901455 5.560358 2.382229 6.267711 0.000000 6.382123 8.035434 2.458325 3.092724 3.688179 3.470095 5.466274 4.955426 4.378437 5.527609 6.846922 5.976858 3.082930 6.551603 1.519944 0.000000 6.172388 8.398585 2.308725 4.051582 5.486685 1.153802 5.067570 4.868869 4.646923 4.472391 6.546156 6.174124 3.557236 6.698603 1.467367 2.470579 0.000000 5.531274 7.163822 2.868742 3.750159 2.433810 4.030777 5.575081 4.701899 4.449831 5.856323 6.948589 5.459024 3.483199 5.801510 2.514121 1.394418 3.194860 0.000000 7.738541 9.247935 3.657074 3.637666 4.169536 4.301694 6.588803 6.200965 5.421353 6.636387 7.889143 7.199986 4.033221 7.830540 2.521912 1.393500 3.399242 2.426293 0.000000 6.303527 7.680846 4.210074 4.694475 1.386731 5.205116 6.766393 5.790828 5.526454 7.181860 8.060330 6.320349 4.627006 6.541505 3.789478 2.399082 4.455565 1.391416 2.784449 0.000000 8.299041 9.652658 4.788252 4.629088 3.646522 5.406716 7.632074 7.066862 6.347401 7.836995 8.895557 7.876767 5.068974 8.391879 3.800643 2.405550 4.599315 2.792858 1.394885 2.405417 0.000000 7.674607 8.942426 5.016959 5.084632 2.366662 5.800732 7.713733 6.895513 6.396002 8.079549 8.975124 7.493621 5.320580 7.825013 4.302603 2.782753 5.039859 2.424008 2.419871 1.394328 1.392050 0.000000 4.931345 5.946375 5.052518 5.751669 1.395773 6.463781 6.741379 5.403581 5.640368 7.452116 7.871030 5.385215 5.342564 5.185785 5.267573 4.282046 5.822479 2.916062 5.056572 2.411161 4.773486 3.598186 0.000000 4.575914 5.069125 4.663010 5.014816 2.439499 6.760912 5.884019 4.568509 4.703229 6.812682 6.858983 4.396752 4.625541 4.368413 5.160585 4.355961 5.964698 3.162603 5.188121 2.970070 5.072371 4.087151 1.394468 0.000000 4.716430 5.856750 5.952046 6.941948 2.372517 6.994993 7.427816 5.990467 6.524221 8.089553 8.537824 5.805710 6.381345 5.286568 6.231922 5.368855 6.539654 3.974784 6.220549 3.553259 5.944261 4.728159 1.391319 2.427745 0.000000 3.897849 3.826412 5.278080 5.693365 3.695109 7.536785 5.779575 4.368578 4.808542 6.862004 6.552050 3.763491 5.142488 3.473007 6.056049 5.495768 6.793943 4.340479 6.448168 4.325962 6.437101 5.480003 2.401608 1.393832 2.790895 0.000000 4.073033 4.821675 6.447949 7.443540 3.653443 7.756908 7.345958 5.840974 6.598836 8.134361 8.291904 5.342124 6.764305 4.577503 6.994672 6.330762 7.310867 4.966600 7.304716 4.746518 7.143171 5.972347 2.402747 2.795251 1.394545 2.412765 0.000000 3.613533 3.662717 6.150245 6.897127 4.170717 8.008222 6.565201 5.072954 5.818568 7.550614 7.334589 4.333610 6.217579 3.607397 6.919958 6.388546 7.428067 5.121055 7.406635 5.061191 7.357825 6.289708 2.777651 2.422249 2.419451 1.395562 1.394332 0.000000 2.750176 4.463523 2.466105 3.982881 5.691889 4.729120 2.192468 1.082197 2.209564 2.686362 3.512079 2.170813 2.780901 2.718153 3.806238 4.493039 4.130977 4.173235 5.831401 5.338940 6.714565 6.512921 5.014038 4.439289 5.496187 4.380746 5.453996 4.924635 0.000000 5.156061 5.189451 3.275414 2.571549 6.429432 6.561702 2.215169 2.239231 1.082803 3.518629 2.669791 2.747795 2.122396 4.023675 4.481487 4.952493 5.578748 4.978069 5.846071 5.873388 6.641809 6.655556 5.876024 4.755799 6.827516 4.769876 6.832685 5.898469 3.106518 0.000000 5.065698 6.413368 4.033448 5.154270 8.633021 5.531085 2.141062 3.092971 3.526021 1.094043 2.740009 4.143055 4.163094 4.902009 5.180160 6.465051 5.200604 6.699438 7.624673 8.026372 8.816691 8.999273 8.105532 7.495471 8.598921 7.398318 8.518954 7.936071 3.134237 4.336131 0.000000 4.872243 6.621294 2.412191 3.916679 7.226222 3.913786 2.182625 2.724698 2.848904 1.089165 3.489049 4.131360 2.897810 4.918387 3.439322 4.768417 3.458135 5.116976 5.922775 6.485261 7.140918 7.388005 6.903408 6.442865 7.517485 6.642749 7.694456 7.282291 2.402887 3.878363 1.768521 0.000000 6.153224 7.324167 3.477221 4.015393 8.498788 5.290108 2.154777 3.463589 3.079256 1.094461 2.807877 4.735150 3.328677 5.780084 4.432224 5.793175 4.740072 6.341783 6.738349 7.664261 8.005351 8.416556 8.180931 7.510571 8.927836 7.655398 9.052003 8.450829 3.661138 3.801315 1.769534 1.771750 0.000000 5.203860 5.245478 5.237803 5.582613 9.205013 7.646675 2.151200 3.074313 3.463642 2.809346 1.094360 3.313117 4.744818 4.237548 6.610931 7.612578 7.072755 7.641005 8.732043 8.780830 9.753612 9.779265 8.424844 7.467688 8.945770 7.027799 8.582153 7.638623 3.824549 3.660116 2.570587 3.787744 3.214166 0.000000 6.337660 6.402422 4.887501 4.625205 9.212412 7.515106 2.148382 3.504647 3.072657 2.744797 1.093815 4.099307 4.103400 5.302212 6.109887 7.145973 6.792928 7.440340 8.066094 8.575880 9.138836 9.370764 8.630825 7.616846 9.392863 7.427538 9.237966 8.297053 4.325796 3.084011 3.022530 3.771054 2.574129 1.770034 0.000000 5.354844 4.841694 4.969617 4.716933 8.449226 7.917975 2.184391 2.816524 2.704257 3.490246 1.090663 2.802330 4.098959 3.993078 6.332958 7.081281 7.130013 7.062024 8.083414 8.040989 8.964691 8.947718 7.671606 6.533435 8.357972 6.112954 8.030101 6.947251 3.855862 2.385891 3.767659 4.342644 3.787776 1.771718 1.767003 0.000000 3.698664 2.794631 4.797605 4.943527 6.944466 7.725337 2.920477 2.198582 2.796598 4.360846 2.894049 1.084069 4.156852 2.059361 6.176794 6.549991 6.950400 6.093074 7.668875 6.865704 8.303795 7.946995 5.934282 4.776811 6.445154 4.068076 5.935640 4.770138 3.114547 2.543394 4.660443 4.801900 5.062417 3.243618 3.867107 2.264514 0.000000 7.017481 8.660461 2.087762 2.481908 5.792949 3.131926 4.742273 4.856820 3.994554 4.407126 6.037921 6.182584 2.586852 7.034212 1.092189 2.157045 2.082391 3.396793 2.622889 4.537863 4.005467 4.791589 6.187468 5.985841 7.231841 6.892897 8.000469 7.852560 4.538295 4.674940 5.397726 3.728586 4.318712 6.816567 6.050594 6.505279 6.679854 0.000000 4.467943 6.270863 2.592894 3.925438 2.696297 3.921862 4.975114 3.939999 4.008001 5.288945 6.366541 4.638628 3.327809 4.860162 2.712163 2.154995 3.184136 1.082175 3.406225 2.154747 3.875028 3.405934 2.679089 2.849983 3.526585 3.781951 4.320472 4.430351 3.299817 4.636786 6.027956 4.555399 5.929084 6.953182 6.974855 6.501356 5.386000 3.738177 0.000000 8.473405 9.989548 3.973143 3.720016 5.253064 4.406661 6.816896 6.661469 5.738982 6.718147 8.067557 7.774247 4.278927 8.515842 2.721043 2.152474 3.540924 3.405852 1.083647 3.867896 2.158457 3.403649 6.116098 6.167811 7.281231 7.383747 8.336127 8.384886 6.340906 6.164453 7.727145 6.036543 6.650311 8.934229 8.102640 8.335769 8.202144 2.384710 4.298107 0.000000 9.376527 10.657613 5.731078 5.337958 4.509817 6.205460 8.544100 8.058681 7.241758 8.727432 9.762658 8.873804 5.930052 9.427347 4.670886 3.389281 5.443384 3.876393 2.150961 3.386755 1.083543 2.144844 5.701183 6.000356 6.861961 7.373710 8.088185 8.314583 7.747775 7.470695 9.731911 8.052749 8.807835 10.658479 9.932752 9.818185 9.245953 4.692237 4.958566 2.486688 0.000000 8.359152 9.474181 6.060925 6.027115 2.563616 6.802759 8.662704 7.777072 7.307691 9.102384 9.880614 8.247717 6.302920 8.499211 5.385515 3.865766 6.092140 3.397095 3.408570 2.143708 2.163171 1.083210 3.856237 4.451390 4.880780 5.821592 6.153967 6.554614 7.421506 7.483469 10.013579 8.430008 9.457248 10.688195 10.301025 9.779691 8.656454 5.856957 4.289698 4.309256 2.490005 0.000000 5.184846 5.561944 4.275425 4.201011 2.690917 6.655182 5.604194 4.472626 4.251723 6.559964 6.552884 4.476770 4.023641 4.757509 4.710460 3.869325 5.730829 2.914604 4.563608 2.768861 4.479335 3.673457 2.153971 1.082984 3.406184 2.159115 3.878204 3.407191 4.479878 4.190076 7.356679 6.237830 7.126974 7.290841 7.193060 6.208823 4.721936 5.395227 2.868241 5.478294 5.359956 4.116063 0.000000 5.406603 6.799720 6.509684 7.633540 2.568919 7.060493 8.228131 6.821233 7.359999 8.753016 9.413898 6.743315 7.089893 6.192749 6.605821 5.679284 6.739545 4.317790 6.440864 3.780253 6.072777 4.832052 2.142125 3.401014 1.083441 3.874145 2.166618 3.409399 6.213502 7.741791 9.245478 8.084698 9.586524 9.800553 10.252339 9.304827 7.444403 7.620512 3.972450 7.503027 6.937464 4.887735 4.288421 0.000000 4.077521 3.347544 5.388926 5.514686 4.576972 7.997253 5.392263 4.087094 4.439340 6.638278 5.951625 3.277016 5.002792 3.173163 6.320528 5.904787 7.181741 4.915962 6.842622 5.023759 6.924063 6.096412 3.382863 2.144001 3.874530 1.083654 3.396443 2.154097 4.365034 4.198712 7.168104 6.589531 7.382808 6.451451 6.815253 5.375390 3.318640 7.053654 4.379219 7.694932 7.831592 6.478231 2.479314 4.957738 0.000000 4.372051 5.151706 7.311235 8.446132 4.516420 8.362582 8.104139 6.592902 7.487586 8.833497 9.022298 6.027736 7.707182 5.089645 7.857798 7.241228 8.033873 5.876419 8.232817 5.658848 8.062234 6.869771 3.384028 3.879281 2.146336 3.397427 1.084039 2.153992 6.151617 7.761364 9.117740 8.382038 9.799984 9.209773 10.008116 8.784674 6.654327 8.894218 5.190240 9.265473 8.999198 7.003107 4.962224 2.492648 4.295670 0.000000 3.576252 3.001203 6.835716 7.572372 5.253308 8.770790 6.802969 5.338056 6.226200 7.852332 7.396301 4.349717 6.834959 3.425281 7.735963 7.328571 8.219698 6.105648 8.391418 6.123870 8.397650 7.355948 3.860383 3.402085 3.400399 2.153189 2.152545 1.082755 5.292674 6.246568 8.122876 7.694205 8.788075 7.583131 8.409447 6.945540 4.693245 8.653245 5.349821 9.341358 9.358354 7.622716 4.301386 4.306926 2.482767 2.483497 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8736,.5923,1.7891;-4.6735,1.1116,-.4656;1.1471,-1.9494,.3176;1.5679,-2.3706,-1.8566;2.322,3.0201,-.0866;2.8515,-2.1448,3.1559;-1.6291,-3.1551,-.3518;-1.6637,-1.6628,-.0945;-.6968,-2.2276,-1.1398;-1.0786,-4.0447,.7457;-2.7343,-3.8127,-1.1559;-2.7726,-.8111,-.5504;.765,-2.197,-.9586;-3.3455,.1557,.1628;2.5693,-1.8786,.5639;3.1657,-.5663,.0816;2.7081,-2.0327,2.0166;2.4375,.6117,.2443;4.4228,-.5554,-.5196;2.9725,1.8042,-.2329;4.9555,.655,-.9631;4.232,1.8368,-.8302;.9282,3.0784,-.1302;.1912,2.3908,-1.0939;.309,3.9248,.7841;-1.1925,2.5553,-1.1287;-1.0747,4.0896,.7296;-1.8286,3.4058,-.2234;-1.1922,-1.3622,.832;-.968,-2.092,-2.1793;-1.8994,-4.3632,1.3951;-.333,-3.5429,1.361;-.6243,-4.9416,.3131;-3.5921,-4.021,-.509;-2.3789,-4.764,-1.5621;-3.0742,-3.1968,-1.9894;-3.1652,-.9777,-1.5471;3.073,-2.7214,.0855;1.4633,.5932,.7152;4.9722,-1.4804,-.6494;5.931,.6755,-1.4343;4.6244,2.7808,-1.1883;.69,1.7372,-1.7988;.9112,4.4439,1.5202;-1.7725,2.0172,-1.8692;-1.5615,4.7482,1.4399;-2.9041,3.5266,-.2551; 0.1833639 0.1367709 0.0935891 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= 1.04D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.56D-07 NBFU= 1275 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1407 1407 1407 1407 1407 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96566500087 -2051.04835007024 -0.082685069369 -2051.04805671415 0.000293356085 -2051.04887415436 -0.000817440206 -2051.04891944000 -0.000045285640 -2051.04892409032 -0.000004650324 -2051.04892499244 -0.000000902122 -2051.04892506352 -0.000000071072 -2051.04892507904 -0.000000015525 -2051.04892507924 -0.000000000196 -2051.04892507916 0.000000000082 -2051.04892507929 -0.000000000130 -2051.04892508 12 2.043596342485e+03 -1.065043150439e+04 3.639812541784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242497428 LenY= 4240402172 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. PT73221S 2024-10-18T11:11:09.000 -101.56967 -101.56920 -19.19202 -19.17251 -19.13055 -14.33500 -10.32235 -10.28912 -10.28477 -10.24717 -10.24039 -10.23533 -10.20816 -10.20480 -10.19892 -10.19855 -10.19785 -10.18464 -10.18425 -10.18119 -10.18108 -10.17795 -10.17781 -10.17726 -10.17594 -10.17149 -10.15894 -10.15743 -9.48429 -9.48369 -7.24831 -7.24778 -7.23938 -7.23912 -7.23872 -7.23855 -1.13021 -1.08409 -1.04107 -0.93273 -0.91941 -0.89369 -0.87799 -0.85954 -0.84004 -0.81424 -0.77170 -0.76952 -0.75538 -0.75284 -0.73774 -0.72698 -0.69262 -0.66971 -0.64593 -0.62875 -0.61506 -0.59836 -0.59290 -0.58033 -0.56185 -0.55675 -0.54022 -0.51708 -0.50752 -0.50344 -0.49297 -0.48848 -0.48575 -0.48189 -0.47578 -0.46572 -0.45384 -0.44620 -0.44030 -0.43912 -0.42958 -0.42684 -0.41853 -0.41522 -0.40933 -0.40624 -0.40222 -0.39646 -0.39259 -0.38472 -0.38363 -0.37853 -0.37474 -0.37093 -0.36565 -0.36333 -0.36027 -0.35032 -0.34969 -0.34270 -0.33960 -0.33585 -0.33222 -0.32965 -0.32092 -0.30748 -0.29079 -0.27155 -0.26414 -0.26240 -0.24426 -0.23315 -0.04327 -0.03429 -0.02843 -0.02110 -0.01868 -0.01251 -0.00657 -0.00150 0.00197 0.00871 0.01359 0.01617 0.01632 0.01900 0.02814 0.02857 0.03198 0.03427 0.03936 0.04399 0.04615 0.04788 0.05203 0.05423 0.05951 0.06366 0.06525 0.06738 0.06936 0.07362 0.07835 0.08222 0.08551 0.08846 0.08940 0.09325 0.09651 0.09770 0.10067 0.10452 0.10662 0.10891 0.11109 0.11454 0.11733 0.11822 0.12059 0.12577 0.12763 0.12929 0.13090 0.13321 0.13404 0.14043 0.14301 0.14521 0.14755 0.15078 0.15225 0.15266 0.15375 0.15673 0.15972 0.16131 0.16551 0.16699 0.16879 0.17096 0.17381 0.17670 0.17902 0.18148 0.18392 0.18783 0.18990 0.19106 0.19459 0.19535 0.19679 0.19878 0.20471 0.20479 0.20688 0.20856 0.21159 0.21287 0.21540 0.21675 0.21731 0.21932 0.22146 0.22530 0.22633 0.22771 0.22988 0.23270 0.23318 0.23501 0.23594 0.23875 0.24137 0.24360 0.24451 0.24654 0.24868 0.25128 0.25354 0.25556 0.25930 0.26022 0.26232 0.26431 0.26666 0.26925 0.26988 0.27257 0.27393 0.27528 0.27870 0.28338 0.28473 0.28708 0.29094 0.29188 0.29438 0.29725 0.30051 0.30389 0.30514 0.30858 0.31522 0.31529 0.31695 0.31914 0.32264 0.32590 0.32749 0.33060 0.33112 0.33510 0.33610 0.34096 0.34159 0.34411 0.34763 0.35058 0.35244 0.35323 0.35572 0.35775 0.36348 0.36512 0.36659 0.36898 0.37224 0.37532 0.38019 0.38674 0.38885 0.39116 0.39337 0.39650 0.39891 0.40250 0.40525 0.40607 0.41264 0.41577 0.41808 0.41822 0.42135 0.42531 0.42743 0.43594 0.44288 0.44337 0.44520 0.44574 0.44884 0.45548 0.45633 0.45995 0.46600 0.46929 0.47239 0.47455 0.48105 0.48350 0.48586 0.48976 0.49000 0.49293 0.49602 0.50252 0.50514 0.50648 0.51040 0.51444 0.52116 0.52261 0.52548 0.52879 0.53114 0.53330 0.53757 0.54134 0.54479 0.54836 0.55239 0.55359 0.55569 0.55917 0.56106 0.56259 0.56711 0.57058 0.57172 0.57265 0.57372 0.57580 0.57998 0.58486 0.58655 0.58986 0.59183 0.59586 0.59821 0.60034 0.60312 0.60794 0.61057 0.61238 0.61545 0.61768 0.61973 0.62121 0.62286 0.62680 0.62902 0.63042 0.63453 0.63821 0.64113 0.64313 0.64682 0.65104 0.65733 0.65779 0.66305 0.66627 0.67064 0.67170 0.67604 0.67758 0.68041 0.68368 0.68728 0.68846 0.69117 0.69885 0.70287 0.70484 0.70776 0.71191 0.71567 0.71725 0.72278 0.72385 0.72902 0.73229 0.73466 0.74205 0.74341 0.74698 0.74870 0.75133 0.75492 0.75948 0.76098 0.76633 0.76806 0.78050 0.78262 0.78601 0.78895 0.79200 0.79519 0.79778 0.80011 0.80409 0.80879 0.81586 0.81722 0.82294 0.82559 0.82719 0.83103 0.83729 0.83873 0.84292 0.84572 0.84683 0.85655 0.86028 0.86966 0.87463 0.88024 0.88283 0.88330 0.89088 0.89650 0.89849 0.90676 0.91233 0.91555 0.91853 0.92261 0.93105 0.93298 0.93679 0.94294 0.94760 0.95870 0.96092 0.97082 0.97291 0.97389 0.97698 0.97946 0.98983 0.99022 0.99976 1.00658 1.00750 1.01533 1.01868 1.01942 1.02837 1.03408 1.04083 1.04682 1.05272 1.05641 1.05804 1.06489 1.06555 1.07156 1.08399 1.08548 1.08926 1.09115 1.09476 1.10026 1.10580 1.10895 1.10963 1.11567 1.12448 1.13197 1.13415 1.13619 1.14316 1.14359 1.14837 1.15012 1.15342 1.16429 1.16448 1.16908 1.17541 1.17745 1.17932 1.18153 1.18593 1.18756 1.19018 1.19423 1.19644 1.19964 1.20695 1.20908 1.21379 1.21719 1.21940 1.22227 1.22535 1.22736 1.23298 1.23527 1.23835 1.24041 1.24645 1.25144 1.25330 1.25511 1.25851 1.26331 1.26897 1.27140 1.27442 1.28340 1.28575 1.29112 1.29387 1.29516 1.29986 1.30123 1.30803 1.31397 1.31717 1.31882 1.32241 1.32503 1.33085 1.33368 1.33770 1.34215 1.34758 1.35053 1.35227 1.35548 1.35998 1.36228 1.36555 1.36796 1.37254 1.37585 1.38008 1.38416 1.38640 1.39146 1.39526 1.39618 1.40027 1.40421 1.40891 1.40923 1.41213 1.41627 1.41720 1.42280 1.42338 1.43115 1.43328 1.43602 1.44224 1.44536 1.44926 1.45441 1.45834 1.45972 1.46277 1.46685 1.47160 1.47429 1.48096 1.48590 1.48956 1.49204 1.49601 1.50150 1.50978 1.51627 1.52192 1.52249 1.52828 1.53446 1.53563 1.54035 1.54459 1.55544 1.56308 1.56647 1.57097 1.57939 1.58077 1.58593 1.58678 1.59457 1.59780 1.60797 1.60960 1.61874 1.62032 1.62680 1.63418 1.63857 1.64693 1.65177 1.65283 1.65891 1.66363 1.66845 1.67872 1.67935 1.68544 1.69510 1.70451 1.70810 1.71511 1.71870 1.72932 1.73301 1.73559 1.74705 1.75468 1.75672 1.76793 1.77100 1.77741 1.78722 1.79496 1.80197 1.80940 1.81353 1.82658 1.83056 1.83360 1.83522 1.84485 1.85109 1.85767 1.86642 1.86711 1.87098 1.88027 1.88604 1.88857 1.89751 1.90227 1.91672 1.93262 1.93525 1.94003 1.95371 1.96031 1.96756 1.97398 1.97833 1.98037 1.98916 2.00164 2.00384 2.01149 2.01961 2.03605 2.04000 2.04746 2.04923 2.05277 2.05597 2.06261 2.07120 2.07305 2.08188 2.08541 2.09127 2.09568 2.09974 2.10420 2.11302 2.11839 2.12436 2.13315 2.13656 2.14080 2.14589 2.15215 2.15856 2.17132 2.17817 2.17982 2.18925 2.19941 2.20862 2.21156 2.21614 2.22596 2.23493 2.24634 2.24993 2.26378 2.26635 2.28530 2.29036 2.29448 2.30169 2.30667 2.32041 2.33120 2.34229 2.35110 2.36478 2.37179 2.37685 2.38747 2.39501 2.39910 2.40680 2.41655 2.42060 2.42717 2.42993 2.44020 2.44259 2.45046 2.45615 2.46024 2.46624 2.47636 2.47987 2.48461 2.49791 2.50460 2.51479 2.52268 2.53230 2.54153 2.54669 2.55499 2.56593 2.59365 2.60361 2.62004 2.62359 2.64742 2.65166 2.65507 2.66992 2.67539 2.68838 2.70118 2.71011 2.73465 2.74235 2.75675 2.77148 2.77500 2.79308 2.79752 2.80104 2.81004 2.81510 2.82198 2.82430 2.82865 2.83180 2.83867 2.84586 2.84660 2.85121 2.86309 2.87285 2.87843 2.88202 2.89270 2.89457 2.90025 2.90411 2.90896 2.91152 2.91361 2.92090 2.92321 2.92886 2.93321 2.93661 2.94589 2.94682 2.95408 2.96038 2.96819 2.97159 2.97394 2.98368 2.98814 2.99418 3.00333 3.00735 3.01063 3.01598 3.01819 3.02632 3.03158 3.03982 3.04425 3.04548 3.05526 3.06203 3.06563 3.07081 3.07405 3.09300 3.09665 3.09933 3.10616 3.10891 3.12186 3.12792 3.12999 3.13733 3.14707 3.15551 3.16423 3.16974 3.17744 3.18735 3.19118 3.19915 3.20364 3.21429 3.21561 3.21868 3.22829 3.23215 3.24206 3.24639 3.24835 3.25256 3.25987 3.26712 3.26838 3.27773 3.28078 3.28732 3.29010 3.29932 3.30271 3.31139 3.31532 3.31939 3.32199 3.32719 3.33676 3.34250 3.35652 3.36133 3.36800 3.37568 3.37943 3.38368 3.39726 3.39985 3.40390 3.40722 3.41187 3.42022 3.42437 3.42905 3.43770 3.44427 3.45124 3.46386 3.46730 3.47916 3.48431 3.49153 3.50113 3.51321 3.52285 3.53019 3.53526 3.53984 3.54179 3.54704 3.55576 3.56519 3.57245 3.57586 3.58939 3.59474 3.60320 3.60440 3.61420 3.62354 3.62794 3.63547 3.64013 3.64437 3.65056 3.65669 3.66233 3.66689 3.67785 3.67909 3.68638 3.69292 3.69690 3.70034 3.71577 3.72494 3.72855 3.74002 3.75039 3.75278 3.76189 3.76560 3.77402 3.78510 3.78953 3.79731 3.81012 3.81284 3.81813 3.82325 3.83816 3.84775 3.85163 3.85515 3.86891 3.87585 3.89052 3.89674 3.90434 3.92265 3.93359 3.94234 3.95732 3.97757 3.98652 4.00562 4.00619 4.01021 4.01580 4.03888 4.05412 4.07113 4.07473 4.10685 4.12791 4.13928 4.16886 4.18534 4.18897 4.19000 4.19939 4.21592 4.21728 4.22776 4.23120 4.24277 4.24593 4.26580 4.27279 4.27978 4.28460 4.29867 4.30119 4.30991 4.31954 4.33566 4.33913 4.34271 4.34914 4.35002 4.35828 4.36283 4.36603 4.37176 4.37781 4.38073 4.38884 4.39156 4.39923 4.40301 4.41146 4.41812 4.42061 4.42580 4.43390 4.44053 4.45955 4.46320 4.47080 4.47274 4.47712 4.49023 4.49387 4.50437 4.51046 4.52070 4.52205 4.53394 4.54021 4.54767 4.55336 4.56088 4.56908 4.57338 4.57718 4.58560 4.59241 4.60435 4.61346 4.61894 4.63024 4.63738 4.64652 4.65888 4.67103 4.70463 4.70722 4.71608 4.74174 4.74493 4.75728 4.76340 4.77606 4.78828 4.79910 4.81701 4.82697 4.83679 4.85688 4.87149 4.88253 4.89035 4.92079 4.94454 4.96737 4.98907 4.99213 4.99838 5.01981 5.08755 5.10142 5.13086 5.15760 5.18028 5.18819 5.19670 5.20913 5.21909 5.23209 5.23841 5.25421 5.26210 5.28111 5.29739 5.30552 5.31678 5.32705 5.34464 5.35586 5.37990 5.40926 5.44317 5.45981 5.47042 5.47501 5.48799 5.52442 5.54012 5.56225 5.57106 5.57902 5.60343 5.63113 5.65378 5.65828 5.68060 5.70791 5.71786 5.74139 5.75930 5.78553 5.79157 5.79508 5.80650 5.81059 5.83054 5.85310 5.87000 5.87178 5.88332 5.90825 5.92056 5.94329 5.94912 5.95380 5.97464 5.98401 6.00502 6.01459 6.01714 6.02671 6.10450 6.14524 6.19112 6.21800 6.30276 6.33397 6.46727 6.53750 6.61506 6.65102 6.69108 6.76003 6.84208 6.91894 7.05169 7.06309 7.10021 7.10563 7.11303 7.11694 7.13945 7.14395 7.15955 7.18356 7.18881 7.19674 7.21013 7.22506 7.23792 7.24909 7.25480 7.26125 7.26478 7.28688 7.29785 7.30501 7.31190 7.31649 7.32579 7.33053 7.33770 7.35152 7.36151 7.37055 7.37563 7.37743 7.40451 7.42321 7.44434 7.45025 7.45415 7.46269 7.46490 7.47191 7.48080 7.48871 7.49892 7.51002 7.51982 7.53842 7.56548 7.57192 7.58935 7.60124 7.63081 7.63672 7.64409 7.65290 7.66063 7.69530 7.70247 7.70408 7.71428 7.72443 7.74809 7.77178 7.81095 7.83782 7.87130 7.87213 7.90386 7.91291 7.91658 7.94639 7.95660 7.96007 7.96511 7.97635 7.98220 7.98385 8.01310 8.02571 8.02781 8.05319 8.06096 8.10750 8.11093 8.12536 8.13320 8.17131 8.19649 8.22881 8.25763 8.26972 8.28474 8.29720 8.30677 8.32025 8.34424 8.37409 8.41459 8.46394 8.46830 8.49791 8.51628 8.59018 8.60255 8.61732 8.71381 8.71771 8.73835 8.86450 9.04189 9.38365 9.40149 10.06493 10.08593 10.19682 10.20172 10.88615 10.89548 11.17917 14.41829 14.45421 14.47470 14.48325 14.48666 14.49960 14.58470 14.61664 14.68403 14.80644 14.97623 15.07396 15.09905 15.11052 15.24429 23.98398 24.08301 24.09338 24.34037 24.45638 24.58386 24.62263 24.66461 24.75588 24.96914 24.97244 24.97858 24.99397 25.15323 25.25324 25.38547 25.39516 25.40650 25.41293 25.72582 25.80249 25.81009 26.20964 26.32638 26.63894 26.72123 27.88834 28.42793 37.00903 50.25159 50.28673 50.50187 216.08638 216.12386 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 -0.869083 -0.786477 -0.373226 -0.781495 -0.826770 -1.152216 0.286280 0.428974 -0.361141 -0.485347 -0.481961 0.208136 0.718622 0.517669 0.843165 1.069033 0.715318 -0.567163 -0.841425 0.542119 -0.061350 -0.534785 0.559425 -0.357728 -0.389246 0.272487 -0.159286 -0.255886 0.177072 0.152732 0.152908 0.181501 0.159549 0.158903 0.154256 0.166760 0.184008 0.183130 0.185623 0.163938 0.159527 0.163861 0.173502 0.161568 0.132988 0.157683 0.153846 -0.00000 -2.0610 -2.4212 -3.9755 5.0906 -171.7386 -172.1465 -197.0157 8.7655 -5.2825 8.5430 8.5617 8.1537 -16.7154 8.7655 -5.2825 8.5430 74.1931 -51.6449 -56.9669 -45.6625 -12.2466 -79.7794 -79.7322 54.2496 14.6675 -0.3768 -7816.1537 -6048.3554 -1805.8175 8.6131 -260.8000 -5.4223 191.6764 -168.3789 159.4934 -2283.9647 -1775.7909 -1380.2386 34.3554 -58.4391 164.9937 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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-BELVIS10 APULGAR 2024-10-18T00:00:00.000 0 Single Point Cypermethrin-thetaCONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0489251 RMSD=4.280e-09 Dipole=-0.9876313,-0.7601484,-1.5678002 Quadrupole=9.1646716,3.3675982,-12.5322697,5.7661214,-2.3121237,7.0215736 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.6463215733 1.2267864003 1.7530985166 0 -4.272389425 2.1155535293 -0.5182349657 0 0.7329735547 -2.1389729643 0.3233213536 0 1.0678721151 -2.6525869689 -1.8458764631 0 2.9680523635 2.4519255672 -0.0867261056 0 2.3322682848 -2.6879258756 3.1764453673 0 -2.234506376 -2.7124935818 -0.3654147686 0 -1.9441597812 -1.2474532319 -0.1132054952 0 -1.1162299071 -2.0148668741 -1.1485274401 0 -1.899823984 -3.6954537167 0.7394383049 0 -3.4505902823 -3.1167377248 -1.1766302649 0 -2.8368100917 -0.1763063177 -0.5810362901 0 0.3155642837 -2.3033855937 -0.9551641401 0 -3.1899937661 0.8957477216 0.1243487885 0 2.1344578765 -2.3792420267 0.581354229 0 3.0066550128 -1.2313260816 0.0999082041 0 2.2253160768 -2.5528604968 2.0355783328 0 2.5521681391 0.078058836 0.2527258044 0 4.2402169794 -1.4981810709 -0.4908166357 0 3.3383047568 1.1225776339 -0.2237286708 0 5.0277878007 -0.4355024191 -0.9337053621 0 4.5789438447 0.8764346101 -0.810567767 0 1.620951698 2.8130666815 -0.1422257929 0 0.7587824924 2.2982746221 -1.1097971424 0 1.1948410689 3.7787216761 0.7642559592 0 -0.5552206741 2.7608298414 -1.1567522273 0 -0.1190030198 4.2414698927 0.6976630847 0 -0.9969179052 3.734134213 -0.2594362076 0 -1.4253018463 -1.0524501388 0.8162627592 0 -1.3435085993 -1.8284342597 -2.1906646024 0 -2.7752151187 -3.8237294918 1.3829947848 0 -1.0672229345 -3.3656142166 1.3593274167 0 -1.6492174536 -4.6719816069 0.3134864594 0 -4.3379739101 -3.1294830616 -0.536308136 0 -3.3085295093 -4.1247446576 -1.5768456061 0 -3.6414854454 -2.4455884833 -2.0148803536 0 -3.2488869341 -0.2580995816 -1.5803901715 0 2.4453899009 -3.3140473629 0.1098285398 0 1.5939952778 0.2751374435 0.7155081642 0 4.5752119122 -2.5214754978 -0.613034668 0 5.987720919 -0.630912644 -1.3967472908 0 5.1707600522 1.7101440444 -1.1683764334 0 1.1079979733 1.548065244 -1.8084311233 0 1.8903299256 4.1573094523 1.503722166 0 -1.2332166144 2.3587786018 -1.9003794868 0 -0.4554948345 4.9939643608 1.4016988743 0 -2.0198103227 4.0867775752 -0.3005604986