Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF1 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1462,.1114,-2.2371;-4.6149,.2325,-.7563;1.7337,1.6296,-.1033;1.8126,1.3173,2.1054;.8139,-3.2805,-.1704;3.8115,1.7243,-2.6504;-.6795,3.4385,.5507;-1.0764,2.1426,-.0902;-.1972,2.1312,1.1516;.2619,4.344,-.2067;-1.6753,4.206,1.3865;-2.4415,1.6076,-.0105;1.2004,1.6624,1.1277;-2.981,.7618,-.8801;3.0366,1.0924,-.2369;3.0663,-.4122,-.0632;3.4573,1.4559,-1.5917;1.9143,-1.1542,-.265;4.2536,-1.0353,.2989;1.9405,-2.5225,-.0325;4.2773,-2.4115,.4643;3.1193,-3.1617,.3182;-.3638,-2.8323,.3686;-.4152,-2.0945,1.5466;-1.5303,-3.1869,-.2939;-1.6499,-1.7089,2.0493;-2.7568,-2.8019,.2268;-2.8241,-2.0596,1.3976;-.5553,1.9243,-1.0146;-.6849,1.861,2.0815;.8947,3.8195,-.919;.9076,4.8947,.4801;-.3172,5.0773,-.7709;-2.2865,3.5679,2.0236;-2.3451,4.7853,.7483;-1.1528,4.9065,2.0401;-3.0703,1.9263,.8122;3.7359,1.5622,.4637;.9915,-.6824,-.579;5.1515,-.451,.4572;5.1998,-2.9041,.7415;3.1278,-4.2313,.4848;.4885,-1.8163,2.0744;-1.476,-3.7598,-1.2112;-1.6879,-1.1343,2.966;-3.6637,-3.0795,-.2943;-3.7818,-1.7545,1.7971; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499859/Gau-2980565.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499859/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-zeta CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7209 1.7219 1.342 1.4156 1.204 1.3648 1.3706 1.1482 1.4992 1.5175 1.5099 1.5098 1.5216 1.4684 1.0833 1.4744 1.0842 1.0876 1.0917 1.0916 1.0893 1.0916 1.0913 1.3277 1.0834 1.5149 1.4644 1.0956 1.3851 1.389 1.3881 1.0829 1.3863 1.0829 1.3861 1.3875 1.0819 1.0825 1.3909 1.3877 1.3878 1.0828 1.387 1.0829 1.388 1.0826 1.3879 1.0821 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.4813 119.2017 117.9701 120.0964 121.1424 115.3615 112.5867 122.5353 114.3057 119.3447 114.644 114.8421 124.6641 114.2891 122.4719 116.2301 111.1658 113.7005 110.8354 109.3489 108.1327 107.11 107.4672 113.3362 110.5402 109.9985 107.9773 107.1214 107.6499 125.0522 118.2725 116.6731 122.4065 113.5322 124.0506 113.6292 124.065 122.299 112.5919 104.9206 111.3715 110.2962 109.8823 107.5607 119.9412 119.4885 120.5702 119.2089 121.1661 119.6111 119.4121 120.3182 120.2685 120.9924 118.1309 120.8621 120.6596 119.8128 119.4977 119.1511 120.0811 120.7647 122.5715 116.8052 120.5889 119.144 121.2131 119.6428 119.5515 119.8369 120.6116 120.8264 119.0393 120.1325 120.5333 119.2847 120.18 119.3533 120.2882 120.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.0325 estimate D2E/DX2|estimate D2E/DX2 178.9099 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 3.7338 -175.1185 72.1997 -167.821 -51.7443 -45.5605 135.8184 -33.6522 148.4692 -140.333 6.2735 3.8052 150.4116 3.546 146.0776 -137.9935 4.5381 -25.2544 -147.3092 94.3949 45.5383 -76.5165 165.1875 -171.9588 65.9864 -52.3095 40.5727 -80.8 160.4542 -28.7189 -150.0915 91.1627 -173.5097 65.1176 -53.6282 133.1799 -9.0677 -8.8357 -151.0832 155.7725 -23.6752 -132.6159 47.9364 9.3283 -170.1194 -54.0161 127.1533 18.5485 -160.2821 162.467 -16.3635 1.7567 -177.2365 -178.7877 2.2192 22.3065 -157.6602 -94.5161 85.5172 147.0705 -32.8962 -176.5823 2.0594 3.384 -177.9742 179.659 0.068 -0.3075 -179.8985 177.4811 -3.9354 -1.1821 177.4014 -2.2999 179.7003 177.2913 -0.7085 -179.9951 -0.6288 1.3818 -179.2519 1.7661 -177.5958 179.7722 0.4103 -178.1807 1.9041 -0.3802 179.7046 177.8443 -2.1977 -0.079 179.879 0.5143 -179.9682 -179.5692 -0.0516 0.4142 179.902 -179.5434 -0.0556 -0.1863 179.9945 -179.6986 0.4822 -0.283 179.5362 -179.7662 0.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2980.1896191007 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= 1.37D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.92D-07 NBFU= 743 Berny optimization. local minimum Step number 35 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00178 0.00231 0.00444 0.00680 0.01148 0.01479 0.01789 0.01886 0.02047 0.02104 0.02146 0.02198 0.02223 0.02234 0.02236 0.02244 0.02250 0.02255 0.02258 0.02260 0.02262 0.02266 0.02273 0.02289 0.02360 0.02384 0.02434 0.02725 0.03065 0.03226 0.03375 0.04227 0.04364 0.05135 0.05504 0.05547 0.05875 0.05915 0.06172 0.06603 0.07228 0.07884 0.08754 0.09677 0.10133 0.11236 0.12521 0.13410 0.14980 0.15474 0.15869 0.15913 0.15981 0.15993 0.15998 0.16000 0.16002 0.16009 0.16015 0.16031 0.16043 0.16081 0.16125 0.16212 0.16556 0.18132 0.19084 0.19838 0.21775 0.21972 0.22031 0.22199 0.22827 0.23334 0.23504 0.23920 0.24328 0.24466 0.24867 0.25129 0.25327 0.25752 0.26633 0.29019 0.29980 0.30862 0.31227 0.31809 0.32201 0.33470 0.34055 0.34244 0.34617 0.34640 0.34659 0.34704 0.34936 0.35270 0.35452 0.35508 0.35608 0.35634 0.35657 0.35674 0.35686 0.35705 0.35746 0.35762 0.35802 0.35835 0.36118 0.36514 0.38012 0.40678 0.41627 0.42958 0.43602 0.43795 0.44421 0.46018 0.47388 0.47581 0.47765 0.47926 0.47974 0.48216 0.49966 0.51427 0.54812 0.56306 0.60683 1.01668 1.35435 1.95330 -5.11686067e-06 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 3.30643 3.31060 2.56981 2.71927 2.29254 2.61237 2.62983 2.17654 2.85929 2.89627 2.86617 2.86758 2.90153 2.77880 2.04487 2.78697 2.04617 2.05826 2.06897 2.06815 2.06212 2.06863 2.06759 2.51627 2.04817 2.88209 2.77570 2.06667 2.62745 2.63695 2.63211 2.04365 2.63336 2.04906 2.62982 2.63434 2.04843 2.04751 2.63652 2.62897 2.63304 2.04682 2.63433 2.04797 2.63628 2.04947 2.63483 2.04827 2.04737 2.03862 2.07722 2.05261 2.09727 2.10418 2.01456 1.97382 2.13796 1.99172 2.08548 1.98302 2.01500 2.16515 2.00445 2.12824 2.04206 1.93887 1.96844 1.92605 1.90625 1.89224 1.88619 1.88236 1.97231 1.92140 1.91460 1.88951 1.87919 1.88434 2.19098 2.06156 2.03055 2.13543 1.97757 2.17015 1.98233 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0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.30643 3.31060 2.56982 2.71927 2.29254 2.61237 2.62985 2.17654 2.85929 2.89627 2.86617 2.86758 2.90152 2.77880 2.04487 2.78697 2.04617 2.05826 2.06897 2.06815 2.06212 2.06863 2.06759 2.51627 2.04817 2.88210 2.77570 2.06668 2.62745 2.63695 2.63211 2.04365 2.63336 2.04906 2.62983 2.63434 2.04843 2.04751 2.63652 2.62897 2.63304 2.04682 2.63433 2.04797 2.63628 2.04947 2.63483 2.04827 2.04737 2.03863 2.07721 2.05261 2.09727 2.10417 2.01456 1.97383 2.13795 1.99173 2.08547 1.98303 2.01500 2.16512 2.00446 2.12824 2.04207 1.93887 1.96844 1.92605 1.90626 1.89224 1.88618 1.88235 1.97231 1.92140 1.91460 1.88951 1.87919 1.88434 2.19098 2.06156 2.03055 2.13543 1.97756 2.17015 1.98233 2.17008 2.13070 1.96037 1.83612 1.91778 1.94715 1.91464 1.88514 2.08934 2.08752 2.10622 2.07947 2.11111 2.09197 2.08278 2.09859 2.10178 2.11693 2.05360 2.11214 2.10566 2.09095 2.08620 2.07864 2.08460 2.11981 2.12670 2.04183 2.11352 2.07729 2.09941 2.10645 2.08157 2.08247 2.11912 2.10436 2.08107 2.09775 2.10145 2.08406 2.09756 2.08813 2.09797 2.09704 3.16320 3.12058 0.05268 -3.07960 1.33139 -2.83032 -0.80507 -0.67653 2.49924 -0.73027 2.46211 -2.45526 0.11912 0.06970 2.64408 0.05798 2.54212 -2.41554 0.06860 -0.49966 -2.61885 1.59789 0.72878 -1.39042 2.82633 -3.06661 1.09738 -0.96906 0.68423 -1.43077 2.78124 -0.52524 -2.64025 1.57177 -3.04824 1.11994 -0.95123 2.33575 -0.15168 -0.13956 -2.62698 2.58325 -0.54349 -2.44793 0.70851 0.01576 -3.11098 -0.94561 2.20551 0.31091 -2.82115 2.83243 -0.29963 0.03643 -3.09070 -3.11978 0.03628 0.29987 -2.82613 -1.75687 1.40032 2.43810 -0.68790 -3.08155 0.02158 0.04427 -3.13578 3.12487 -0.00802 -0.00097 -3.13386 3.12019 -0.05673 0.01663 3.12289 -0.03111 3.13994 3.10176 -0.01038 3.13284 -0.02590 0.02533 -3.13341 0.01908 -3.10501 3.13129 0.00721 -3.09798 0.05208 -0.00924 3.14082 3.09346 -0.05565 0.00225 3.13632 0.00876 -3.13546 -3.14134 -0.00237 0.00535 3.13043 -3.12857 -0.00349 -0.00135 -3.13319 -3.14030 0.01105 -0.00580 3.12605 -3.13075 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000025 0.000852 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.365199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7497 1.7519 1.3599 1.439 1.2132 1.3824 1.3916 1.1518 1.5131 1.5326 1.5167 1.5175 1.5354 1.4705 1.0821 1.4748 1.0828 1.0892 1.0949 1.0944 1.0912 1.0947 1.0941 1.3316 1.0838 1.5251 1.4688 1.0936 1.3904 1.3954 1.3929 1.0815 1.3935 1.0843 1.3916 1.394 1.084 1.0835 1.3952 1.3912 1.3933 1.0831 1.394 1.0837 1.3951 1.0845 1.3943 1.0839 1.0834 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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116.9869 121.0952 119.0201 120.2882 120.6898 119.2655 119.3165 121.4165 120.5713 119.2364 120.1921 120.4042 119.4077 120.1814 119.6409 120.2051 120.1516 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.238 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 3.022 -176.4439 76.2757 -162.1728 -46.1346 -38.7811 143.1772 -41.8166 141.0936 -140.6746 6.8265 3.9946 151.4957 3.3212 145.6532 -138.4011 3.931 -28.6303 -150.0511 91.5505 41.7541 -79.6667 161.9349 -175.7057 62.8735 -55.5249 39.2005 -81.9805 159.3502 -30.0973 -151.2782 90.0524 -174.6547 64.1644 -54.505 133.8263 -8.6904 -7.9986 -150.5153 148.0125 -31.1357 -140.2527 40.5991 0.9067 -178.2415 -54.1736 126.3728 17.8204 -161.6332 162.291 -17.1626 2.0884 -177.0823 -178.7499 2.0794 17.1899 -161.9157 -100.6523 80.2422 139.7017 -39.4038 -176.5585 1.2359 2.5373 -179.6683 179.0409 -0.4601 -0.0558 -179.5568 178.7724 -3.2515 0.9534 178.9295 -1.783 179.9052 177.7171 -0.5947 179.4989 -1.4838 1.4516 -179.5311 1.0935 -177.9032 179.4099 0.4132 -177.501 2.9839 -0.5296 179.9553 177.2419 -3.1885 0.1287 179.6982 0.5019 -179.6484 -179.985 -0.1353 0.3063 179.3604 -179.2539 -0.1998 -0.0775 -179.5188 -179.9258 0.633 -0.332 179.1096 -179.3787 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0612853410 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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5.148162 8.034961 3.782639 2.396255 4.455946 2.774232 1.386261 2.391634 0.000000 6.705891 8.514274 5.005454 4.996298 2.359602 5.758860 7.618861 6.775386 6.301450 8.048348 8.855074 7.333249 5.254427 7.351471 4.290971 2.776349 5.008336 2.412892 2.410069 1.386084 1.387475 0.000000 4.316556 5.360068 4.952826 4.997147 1.370560 6.878184 6.281327 5.046535 5.027558 7.226461 7.231390 4.916603 4.819195 4.618115 5.227991 4.219999 6.068847 2.899411 4.955185 2.359300 4.661071 3.498972 0.000000 4.709486 5.325013 4.605297 4.112792 2.421875 7.075469 5.628083 4.590115 4.249648 6.707224 6.427226 4.498417 4.110895 4.542138 5.025068 4.188316 6.119569 3.097117 4.947315 2.868057 4.826084 3.891060 1.390878 0.000000 3.877422 4.628244 5.821411 6.100767 2.349341 7.629379 6.732980 5.352659 5.669961 7.741754 7.582839 4.888528 5.743999 4.247426 6.258761 5.374089 6.936506 3.999693 6.199543 3.543446 5.907998 4.689808 1.387669 2.413401 0.000000 4.683286 4.520091 5.218064 4.598874 3.669783 7.981259 5.448230 4.443033 4.202649 6.736667 5.951952 3.983503 4.509902 4.056793 5.919179 5.327892 7.025328 4.285648 6.194268 4.229236 6.175560 5.277545 2.395940 1.387775 2.772951 0.000000 3.864129 3.691427 6.317610 6.432450 3.624489 8.479828 6.585071 5.231897 5.634025 7.769540 7.185076 4.427148 6.033372 3.738433 6.996007 6.301060 7.749214 4.977518 7.229942 4.712719 7.048942 5.887835 2.397451 2.779524 1.386960 2.396106 0.000000 4.287635 3.619321 6.052806 5.779544 4.145411 8.644933 5.962014 4.788166 4.952120 7.287240 6.370018 3.946792 5.488429 3.629420 6.852293 6.288441 7.794196 5.102546 7.235351 4.996054 7.171117 6.140348 2.776510 2.413817 2.409528 1.387976 1.387898 0.000000 2.704104 4.405590 2.481238 3.963567 5.447691 4.667425 2.181329 1.083292 2.205311 2.678741 3.496530 2.160149 2.782230 2.693256 3.768075 4.413631 4.080844 4.017251 5.797439 5.193039 6.658846 6.414564 4.957325 4.767597 5.253046 4.877054 5.359582 5.180486 0.000000 4.883363 5.113688 3.267539 2.556101 5.809729 6.528989 2.198159 2.224667 1.084242 3.506830 2.638699 2.743390 2.122208 3.905318 4.451409 4.882510 5.551064 4.621033 5.996310 5.529663 6.744886 6.542868 5.006393 4.000603 5.642598 3.698195 5.429170 4.518315 3.099469 0.000000 4.973330 6.576324 2.482838 4.031199 7.139756 3.986923 2.186990 2.717285 2.886155 1.087592 3.474134 4.104594 2.989243 4.936771 3.534081 4.832700 3.550518 5.119102 6.027820 6.488466 7.223589 7.430760 6.891085 6.539826 7.440449 6.771131 7.647811 7.332049 2.388125 3.915817 0.000000 6.291938 7.332290 3.418047 4.032142 8.201511 5.318257 2.155047 3.440254 3.050973 1.091672 2.822682 4.718259 3.309495 5.835410 4.416251 5.754771 4.755873 6.177201 6.811240 7.506250 8.045773 8.355976 7.831598 7.192699 8.476674 7.253289 8.528168 7.945379 3.632785 3.782017 1.764545 0.000000 5.491385 6.476306 4.066743 5.191072 8.455369 5.641113 2.136243 3.106809 3.519977 1.091558 2.694071 4.138815 4.191661 5.072610 5.235710 6.487197 5.294894 6.638399 7.707245 7.962421 8.872302 8.993195 7.991397 7.537578 8.366397 7.468756 8.308418 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0.1928850 0.1391275 0.1006542 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 770 770 770 770 770 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.06D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 7.49961082e-01 7.44320462e-01 -1.70881404e+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 0.007368664 -0.005543713 -0.011717296 -0.014253013 -0.004106218 0.001835113 -0.007846916 0.006204145 -0.009712688 0.008723355 -0.004164943 0.014093823 0.000540107 -0.011129064 -0.006228379 0.002654669 0.001787221 -0.007894020 -0.000581580 0.006801239 -0.000281633 -0.004151421 -0.003288342 -0.008123740 0.003304512 -0.004258096 0.007711633 0.002860761 0.001886575 -0.002990737 -0.002737293 0.002010930 0.003035394 0.000923590 0.002541433 0.003755400 -0.011969961 0.003335184 -0.000804088 0.003119164 0.004606492 0.004799518 0.010954488 -0.001518930 -0.002495747 0.000558456 -0.000344296 0.000454661 -0.000261521 0.000629808 0.003637379 -0.004139213 0.002146666 -0.002773617 0.004455150 0.002366484 0.000901139 0.006781583 0.003790372 0.001371463 0.004297657 -0.002173736 0.001418208 0.001278979 -0.004995842 0.000274686 -0.007182202 0.003021290 0.001920650 0.003706098 0.001569466 0.003757444 -0.001146819 -0.003120299 -0.003765272 -0.000424200 0.002203724 0.004187328 -0.004064093 -0.001661379 -0.002099082 -0.003981319 0.001523714 0.001831119 0.001174171 -0.000249007 0.001410438 0.001479356 -0.000359436 -0.000405253 0.000978090 -0.002578606 0.000084982 0.001065521 0.000828755 0.001844959 -0.001670971 0.001324288 -0.000676329 -0.000675949 -0.001421827 0.000593899 -0.001066922 0.000988314 -0.001710509 0.001467684 0.001245521 0.000972382 -0.000135627 -0.000061424 0.000171145 -0.002015801 -0.000015855 0.000797541 0.000237036 0.000064016 0.001309573 0.000700782 0.000818502 0.000143633 0.001301419 -0.000649025 0.000451766 -0.001419910 -0.000765383 0.000011759 0.000792501 -0.000455355 -0.001132844 0.001492767 -0.000172192 -0.000660551 -0.000036094 0.000895747 0.001180195 -0.001199608 -0.000140440 -0.000806356 -0.001256125 0.000583522 0.000320915 0.014253013 0.003976220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97149347375 -2050.97149645547 -0.000002981717 -2050.97149643593 0.000000019540 -2050.97149649589 -0.000000059968 -2050.97149649716 -0.000000001262 -2050.97149649800 -0.000000000845 -2050.97149649825 -0.000000000246 -2050.97149649756 0.000000000685 -2050.97149649792 -0.000000000357 -2050.97149649774 0.000000000184 -2050.97149650 10 2.043994188164e+03 -1.072769394899e+04 3.678118673797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT473812.400S Tue Oct 8 23:11:08 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.070572 0.066094 0.155316 -0.229025 -0.019986 -0.324911 0.502893 -0.054056 0.049780 -0.516167 -0.496963 -1.587206 -0.598645 0.919559 0.522222 0.653779 -0.468691 0.710497 -0.500523 -0.833567 -0.238339 -0.228316 -0.599433 0.127061 0.007120 -0.014074 -0.409571 0.000706 0.198980 0.206517 0.158981 0.164949 0.162630 0.151010 0.172713 0.168090 0.192815 0.252429 0.199265 0.155734 0.167076 0.162806 0.180441 0.157344 0.157467 0.168575 0.156050 -0.00000 -101.57235 -101.57087 -19.19408 -19.17173 -19.13296 -14.33643 -10.32617 -10.29409 -10.28837 -10.24789 -10.24148 -10.23568 -10.21162 -10.20809 -10.20300 -10.20248 -10.20186 -10.18674 -10.18601 -10.18363 -10.18243 -10.17966 -10.17853 -10.17836 -10.17670 -10.17304 -10.16407 -10.16117 -9.48693 -9.48543 -7.25172 -7.25029 -7.24158 -7.24135 -7.24000 -7.23987 -1.13568 -1.08888 -1.04708 -0.93670 -0.92371 -0.89767 -0.88023 -0.86109 -0.84303 -0.81681 -0.77520 -0.77124 -0.75822 -0.75462 -0.74058 -0.72951 -0.69616 -0.67342 -0.64706 -0.63131 -0.61664 -0.60234 -0.59502 -0.58352 -0.56526 -0.55949 -0.54263 -0.52043 -0.50930 -0.50429 -0.49549 -0.49031 -0.48843 -0.48556 -0.47798 -0.47107 -0.45851 -0.44679 -0.44252 -0.44071 -0.43035 -0.42906 -0.42099 -0.41579 -0.41368 -0.40607 -0.40252 -0.39704 -0.39352 -0.38749 -0.38509 -0.38181 -0.37579 -0.37239 -0.36776 -0.36466 -0.36125 -0.35225 -0.35036 -0.34550 -0.33888 -0.33580 -0.33537 -0.33180 -0.32185 -0.31009 -0.29193 -0.27239 -0.26365 -0.26223 -0.24591 -0.23234 -0.04206 -0.03532 -0.02735 -0.01894 -0.01820 -0.01160 -0.00744 -0.00200 0.00276 0.00824 0.01359 0.01699 0.01790 0.01997 0.02701 0.02920 0.03510 0.03642 0.03940 0.04418 0.04767 0.05068 0.05402 0.05520 0.06008 0.06358 0.06646 0.06955 0.07369 0.07647 0.08163 0.08592 0.08648 0.08982 0.09227 0.09456 0.09758 0.09799 0.10102 0.10680 0.11062 0.11381 0.11514 0.11867 0.11946 0.12016 0.12437 0.12514 0.12858 0.13294 0.13548 0.13877 0.14053 0.14065 0.14198 0.14858 0.14944 0.15178 0.15417 0.15761 0.15889 0.16154 0.16377 0.16692 0.17042 0.17068 0.17212 0.17757 0.17985 0.18191 0.18303 0.18675 0.18821 0.19095 0.19328 0.19683 0.19770 0.20089 0.20436 0.20664 0.20874 0.21090 0.21318 0.21381 0.21828 0.21935 0.22040 0.22278 0.22595 0.22693 0.22803 0.23027 0.23217 0.23609 0.23666 0.23860 0.24182 0.24429 0.24500 0.24711 0.24985 0.25256 0.25430 0.25712 0.25853 0.26128 0.26307 0.26692 0.26864 0.26913 0.26926 0.27166 0.27495 0.27815 0.28177 0.28343 0.28557 0.28738 0.28987 0.29328 0.29682 0.29888 0.30266 0.30506 0.30764 0.30974 0.31343 0.31617 0.31864 0.32382 0.32501 0.32935 0.33117 0.33874 0.34155 0.34341 0.34707 0.35264 0.35361 0.35443 0.35795 0.36016 0.36300 0.36931 0.37077 0.37487 0.37755 0.37970 0.38295 0.38657 0.39485 0.39599 0.39796 0.40384 0.41376 0.42014 0.42278 0.43360 0.44161 0.44978 0.45203 0.46229 0.46596 0.46907 0.47162 0.48144 0.48341 0.49001 0.49195 0.49657 0.51330 0.51678 0.52292 0.52664 0.53089 0.53372 0.54137 0.55138 0.55442 0.56178 0.56468 0.56737 0.57306 0.57817 0.58242 0.58459 0.58828 0.59330 0.60267 0.60786 0.61192 0.61883 0.62419 0.62966 0.63206 0.63482 0.63797 0.64392 0.64810 0.65083 0.65439 0.66328 0.66607 0.66863 0.66913 0.67667 0.68120 0.68330 0.68427 0.68734 0.69293 0.69621 0.69775 0.70182 0.70441 0.70807 0.71424 0.71626 0.72287 0.72388 0.72640 0.72994 0.73416 0.73954 0.74235 0.74571 0.75130 0.75890 0.75997 0.76366 0.76790 0.77473 0.77512 0.78486 0.79057 0.79396 0.79773 0.80324 0.80549 0.80796 0.81005 0.81246 0.82073 0.82760 0.83190 0.83434 0.84129 0.84212 0.85228 0.85604 0.85841 0.86468 0.87604 0.87933 0.88687 0.89184 0.90123 0.90288 0.90726 0.91283 0.92075 0.92765 0.93020 0.93641 0.93706 0.94232 0.94880 0.95259 0.95410 0.96350 0.97027 0.97100 0.97286 0.98882 0.99103 0.99556 1.00285 1.00972 1.01326 1.01712 1.02296 1.03297 1.04140 1.04490 1.05282 1.05431 1.06598 1.07474 1.07821 1.08444 1.09267 1.09782 1.10019 1.11115 1.11517 1.12469 1.12670 1.13931 1.14700 1.15261 1.16435 1.17172 1.17409 1.19611 1.20029 1.20959 1.21777 1.22427 1.23218 1.24648 1.25966 1.26929 1.28350 1.29129 1.30773 1.31301 1.32206 1.32603 1.34114 1.34603 1.36032 1.37062 1.37577 1.38470 1.39592 1.40506 1.41994 1.43388 1.44944 1.45729 1.46577 1.47196 1.48054 1.48511 1.49630 1.50713 1.50911 1.51633 1.52008 1.52747 1.53171 1.53437 1.54154 1.54816 1.55399 1.56593 1.57084 1.57539 1.58234 1.58629 1.59343 1.59913 1.60689 1.60947 1.61455 1.61989 1.63250 1.63734 1.65388 1.65857 1.66478 1.67310 1.67415 1.67797 1.68402 1.69103 1.69737 1.70823 1.71302 1.71955 1.72259 1.72710 1.73542 1.74252 1.75620 1.76315 1.76702 1.77572 1.77873 1.78604 1.80429 1.81444 1.81598 1.82263 1.82672 1.83217 1.84724 1.85141 1.85978 1.86750 1.86803 1.89564 1.89983 1.91215 1.91252 1.92257 1.92394 1.92828 1.93336 1.94247 1.95052 1.95398 1.96308 1.97322 1.98046 1.98756 1.98989 2.00192 2.00477 2.01174 2.01700 2.02174 2.02852 2.03619 2.04260 2.04831 2.05792 2.06962 2.07826 2.08507 2.09265 2.09534 2.10711 2.11340 2.12164 2.12173 2.13359 2.14458 2.16789 2.19010 2.19977 2.21271 2.22770 2.23659 2.24689 2.25133 2.27318 2.27391 2.28889 2.31102 2.31916 2.32724 2.33777 2.34406 2.34687 2.35887 2.37504 2.38913 2.40735 2.41349 2.42451 2.42650 2.45378 2.45800 2.46054 2.47894 2.48728 2.49207 2.50185 2.51314 2.51781 2.52891 2.54025 2.54348 2.56335 2.58071 2.60511 2.62236 2.62431 2.62780 2.63400 2.64081 2.65301 2.65914 2.66328 2.67032 2.68587 2.70198 2.71910 2.72359 2.72738 2.72968 2.73350 2.74758 2.74919 2.75848 2.76242 2.77174 2.77492 2.77788 2.78558 2.79891 2.80386 2.81184 2.81797 2.82751 2.83393 2.83783 2.84347 2.85011 2.85676 2.86433 2.86718 2.88076 2.89138 2.89645 2.90132 2.90743 2.91768 2.92896 2.94352 2.94913 2.96007 2.96835 2.97185 2.98276 2.98605 3.01169 3.01502 3.01857 3.04280 3.05199 3.07504 3.08674 3.10607 3.10749 3.11014 3.11702 3.14002 3.14428 3.15959 3.17100 3.17517 3.18356 3.19462 3.20510 3.22411 3.23672 3.23970 3.26603 3.27930 3.30968 3.34789 3.36183 3.36679 3.37651 3.39018 3.40943 3.42935 3.46391 3.47052 3.53433 3.54971 3.56143 3.57632 3.60106 3.62230 3.65100 3.65299 3.69045 3.70993 3.71497 3.73519 3.79195 3.81365 3.83079 3.84179 3.85476 3.89916 3.97013 3.98204 3.99915 4.01892 4.02691 4.03999 4.08095 4.10886 4.14335 4.16365 4.17055 4.17478 4.19024 4.23227 4.24582 4.31291 4.32678 4.53714 4.56280 4.63334 4.84376 4.85301 5.12284 5.14387 5.16192 5.25297 5.43254 5.44406 5.66551 5.88009 5.90142 9.79998 9.82672 23.53904 23.59595 23.63136 23.77158 23.80045 23.86942 23.89422 23.94807 23.95783 23.96677 23.97157 23.98933 23.99627 24.01657 24.07184 24.07834 24.09316 24.10336 24.18311 24.18835 24.19807 24.35500 25.96670 25.99442 26.04735 26.15274 26.63574 26.69701 35.88088 49.93581 49.98395 50.02790 215.79896 215.82970 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 0.062671 0.061427 0.147760 -0.228281 -0.026030 -0.319565 0.433897 0.179028 0.024189 -0.501576 -0.499132 -1.737872 -0.594642 0.926647 0.612154 0.997441 -0.509460 0.690100 -0.540206 -1.111823 -0.216188 -0.352863 -0.546582 0.165393 -0.041787 -0.103490 -0.337949 0.002939 0.196773 0.205290 0.159098 0.165046 0.163700 0.151816 0.173473 0.169786 0.195763 0.254781 0.201405 0.158763 0.169536 0.164824 0.178173 0.159927 0.161560 0.172995 0.161091 -0.00000 8.14385651e-01 6.70054005e-01 -1.73498469e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0700 1.7031 -4.4099 5.1607 -169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962 11.3396 3.1610 -14.5005 12.5633 2.2197 -11.7962 -62.8462 48.9447 -26.4158 45.1360 -34.9268 -76.2635 78.8822 -40.3691 -22.1430 17.0599 -7371.8339 -5621.8766 -1886.1117 150.7624 172.0271 126.4184 -238.2331 104.0055 -124.4423 -2163.6650 -1829.9900 -1342.2068 -124.8550 151.0754 140.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2050.9714965 2.478E-9 3.575E-5 3.8386967,7.4505279,-11.2892246,-9.7286472,4.3822924,7.1134305 C01 [X(C22H19Cl2N1O3)] -0.6834986 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Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-zeta CONF1 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin-zeta CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7497 1.7519 1.3599 1.439 1.2132 1.3824 1.3916 1.1518 1.5131 1.5326 1.5167 1.5175 1.5354 1.4705 1.0821 1.4748 1.0828 1.0892 1.0949 1.0944 1.0912 1.0947 1.0941 1.3316 1.0838 1.5251 1.4688 1.0936 1.3904 1.3954 1.3929 1.0815 1.3935 1.0843 1.3916 1.394 1.084 1.0835 1.3952 1.3912 1.3933 1.0831 1.394 1.0837 1.3951 1.0845 1.3943 1.0839 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 47 116.8045 119.016 117.606 120.1646 120.5604 115.4256 113.0917 122.4958 114.1174 119.4893 113.6186 115.4509 124.0542 114.8467 121.939 117.0013 111.0889 112.7834 110.3543 109.2204 108.4175 108.0704 107.8511 113.005 110.0878 109.6985 108.2611 107.6697 107.9647 125.534 118.1187 116.3422 122.3511 113.3063 124.3403 113.579 124.3361 122.0804 112.3205 105.202 109.8808 111.5634 109.7014 108.0105 119.7101 119.6066 120.6772 119.1445 120.958 119.8609 119.3344 120.2403 120.4234 121.2905 117.6632 121.0168 120.6452 119.8028 119.5307 119.0973 119.4388 121.4564 121.8525 116.9869 121.0952 119.0201 120.2882 120.6898 119.2655 119.3165 121.4165 120.5713 119.2364 120.1921 120.4042 119.4077 120.1814 119.6409 120.2051 120.1516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 181.238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7957 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 3.022 -176.4439 76.2757 -162.1728 -46.1346 -38.7811 143.1772 -41.8166 141.0936 -140.6746 6.8265 3.9946 151.4957 3.3212 145.6532 -138.4011 3.931 -28.6303 -150.0511 91.5505 41.7541 -79.6667 161.9349 -175.7057 62.8735 -55.5249 39.2005 -81.9805 159.3502 -30.0973 -151.2782 90.0524 -174.6547 64.1644 -54.505 133.8263 -8.6904 -7.9986 -150.5153 148.0125 -31.1357 -140.2527 40.5991 0.9067 -178.2415 -54.1736 126.3728 17.8204 -161.6332 162.291 -17.1626 2.0884 -177.0823 -178.7499 2.0794 17.1899 -161.9157 -100.6523 80.2422 139.7017 -39.4038 -176.5585 1.2359 2.5373 -179.6683 179.0409 -0.4601 -0.0558 -179.5568 178.7724 -3.2515 0.9534 178.9295 -1.783 179.9052 177.7171 -0.5947 179.4989 -1.4838 1.4516 -179.5311 1.0935 -177.9032 179.4099 0.4132 -177.501 2.9839 -0.5296 179.9553 177.2419 -3.1885 0.1287 179.6982 0.5019 -179.6484 -179.985 -0.1353 0.3063 179.3604 -179.2539 -0.1998 -0.0775 -179.5188 -179.9258 0.633 -0.332 179.1096 -179.3787 0.0628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00160 0.00184 0.00225 0.00362 0.00552 0.01286 0.01580 0.01590 0.01683 0.01737 0.01764 0.01783 0.01830 0.01879 0.01982 0.02015 0.02107 0.02126 0.02231 0.02297 0.02373 0.02513 0.02586 0.02597 0.02654 0.02858 0.02877 0.02945 0.02997 0.03192 0.03281 0.03475 0.03905 0.04382 0.04462 0.04571 0.04674 0.05399 0.05935 0.06062 0.06328 0.06667 0.07320 0.07518 0.08623 0.09671 0.10214 0.10669 0.10809 0.11049 0.11094 0.11443 0.11718 0.11831 0.11879 0.12108 0.12139 0.12334 0.12374 0.12420 0.12539 0.12884 0.13850 0.14400 0.14844 0.15397 0.16026 0.16704 0.17293 0.18077 0.18258 0.18610 0.18936 0.19099 0.19208 0.19294 0.19434 0.19562 0.20489 0.21770 0.22081 0.22528 0.23898 0.24783 0.25606 0.25997 0.26892 0.27502 0.29366 0.29836 0.29854 0.30512 0.31689 0.31974 0.32394 0.32789 0.32908 0.33030 0.33218 0.33440 0.33652 0.34302 0.34686 0.34873 0.35490 0.35562 0.35645 0.35715 0.35763 0.35877 0.35958 0.35991 0.36025 0.36092 0.36134 0.36235 0.36581 0.39483 0.39871 0.40910 0.42244 0.43224 0.43751 0.46185 0.46378 0.46607 0.46792 0.49633 0.50845 0.53652 0.62196 0.81839 1.25386 1.71743 Angle between quadratic step and forces= 79.40 degrees. 1 2 3 0.01260260 0.00021717 0.00000002 0.00004556 0.00000031 0.00000031 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 3.30643 3.31060 2.56981 2.71927 2.29254 2.61237 2.62983 2.17654 2.85929 2.89627 2.86617 2.86758 2.90153 2.77880 2.04487 2.78697 2.04617 2.05826 2.06897 2.06815 2.06212 2.06863 2.06759 2.51627 2.04817 2.88209 2.77570 2.06667 2.62745 2.63695 2.63211 2.04365 2.63336 2.04906 2.62982 2.63434 2.04843 2.04751 2.63652 2.62897 2.63304 2.04682 2.63433 2.04797 2.63628 2.04947 2.63483 2.04827 2.04737 2.03862 2.07722 2.05261 2.09727 2.10418 2.01456 1.97382 2.13796 1.99172 2.08548 1.98302 2.01500 2.16515 2.00445 2.12824 2.04206 1.93887 1.96844 1.92605 1.90625 1.89224 1.88619 1.88236 1.97231 1.92140 1.91460 1.88951 1.87919 1.88434 2.19098 2.06156 2.03055 2.13543 1.97757 2.17015 1.98233 2.17007 2.13070 1.96036 1.83612 1.91778 1.94715 1.91465 1.88514 2.08933 2.08753 2.10622 2.07946 2.11112 2.09197 2.08278 2.09859 2.10178 2.11692 2.05361 2.11214 2.10566 2.09095 2.08620 2.07864 2.08460 2.11981 2.12673 2.04181 2.11351 2.07729 2.09943 2.10644 2.08158 2.08247 2.11912 2.10437 2.08107 2.09775 2.10145 2.08406 2.09756 2.08813 2.09798 2.09704 3.16320 3.12057 0.05274 -3.07953 1.33126 -2.83045 -0.80520 -0.67686 2.49891 -0.72984 2.46255 -2.45524 0.11914 0.06972 2.64410 0.05797 2.54213 -2.41555 0.06861 -0.49969 -2.61889 1.59786 0.72875 -1.39045 2.82630 -3.06664 1.09735 -0.96909 0.68418 -1.43083 2.78119 -0.52530 -2.64030 1.57171 -3.04830 1.11988 -0.95129 2.33571 -0.15168 -0.13960 -2.62699 2.58331 -0.54342 -2.44787 0.70859 0.01582 -3.11090 -0.94551 2.20562 0.31102 -2.82103 2.83251 -0.29954 0.03645 -3.09067 -3.11977 0.03629 0.30002 -2.82596 -1.75671 1.40049 2.43826 -0.68773 -3.08153 0.02157 0.04428 -3.13580 3.12485 -0.00803 -0.00097 -3.13386 3.12017 -0.05675 0.01664 3.12291 -0.03112 3.13994 3.10175 -0.01038 3.13285 -0.02590 0.02533 -3.13341 0.01909 -3.10500 3.13129 0.00721 -3.09798 0.05208 -0.00924 3.14081 3.09346 -0.05565 0.00225 3.13633 0.00876 -3.13546 -3.14133 -0.00236 0.00535 3.13043 -3.12857 -0.00349 -0.00135 -3.13319 -3.14030 0.01105 -0.00579 3.12605 -3.13075 0.00110 -0.00007 -0.00006 0.00008 0.00010 -0.00004 0.00006 0.00010 -0.00001 -0.00000 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00011 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00014 0.00003 0.00003 0.00008 0.00002 -0.00002 -0.00004 0.00007 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 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Displacement| 0.000138 0.000025 0.048217 0.012600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.269120e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2954.6699037070 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 -0.0608822819 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.929649 0.000000 4.802223 6.600200 0.000000 6.217732 7.237904 2.255360 0.000000 5.287848 6.674728 5.010343 5.303429 0.000000 6.402920 8.959008 3.317889 5.176968 6.495869 0.000000 4.589646 5.262386 3.091725 3.637192 6.968199 5.780077 0.000000 3.183129 4.110544 2.853117 3.742718 5.773958 5.598811 1.513070 0.000000 4.526102 5.237309 2.368824 2.380205 5.711342 5.580434 1.532638 1.535422 0.000000 5.233620 6.418410 3.075369 4.103902 7.664085 4.979871 1.516713 2.591651 2.648252 0.000000 5.472620 5.384764 4.542908 4.611157 8.110013 7.249000 1.517460 2.626690 2.578508 2.531493 0.000000 2.731791 2.705560 4.177934 4.794610 5.918926 6.881780 2.615782 1.470475 2.596666 3.867687 3.067696 0.000000 5.159290 6.361397 1.359887 1.213162 5.171686 4.618525 2.656219 2.632190 1.474803 3.131647 3.864693 3.829056 0.000000 1.749688 1.751896 4.904386 5.786115 5.752697 7.238006 3.807252 2.492243 3.766759 4.861954 4.309129 1.331554 4.799903 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7.292793 3.863170 3.402715 3.400939 2.154247 2.152992 1.083420 5.454588 4.731094 7.603671 8.144967 7.916063 5.459004 6.680193 7.093759 3.629660 8.228745 5.322998 9.195281 9.247054 7.575321 4.301067 4.307224 2.485558 2.483401 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:2.3255,-.2654,2.2887;4.6326,-.8423,.5777;-1.3619,1.8743,.0781;-1.6119,1.6014,-2.1466;-1.6313,-3.1256,.2579;-3.3503,2.6809,2.6087;1.374,3.0884,-.6966;1.4846,1.7258,-.048;.5815,1.9113,-1.2759;.6702,4.1827,.0829;2.4987,3.61,-1.5714;2.6928,.8948,-.1571;-.8852,1.7823,-1.1922;3.1377,.0503,.7714;-2.7765,1.6798,.2561;-3.174,.2097,.1732;-3.0802,2.2476,1.5763;-2.2023,-.7755,.3078;-4.5074,-.132,-.0557;-2.5658,-2.1118,.1582;-4.861,-1.4765,-.1504;-3.8922,-2.4744,-.0558;-.3635,-2.9305,-.2819;-.1771,-2.3142,-1.5196;.7141,-3.4341,.4396;1.1147,-2.1961,-2.0281;2.0002,-3.3166,-.0853;2.2058,-2.6955,-1.3166;.9387,1.6329,.8816;.9525,1.534,-2.2205;-.0859,3.7954,.7647;.1894,4.889,-.6017;1.4075,4.7361,.6727;2.943,2.8372,-2.2009;3.2892,4.0423,-.9496;2.1191,4.397,-2.2299;3.2887,.9756,-1.0588;-3.328,2.2538,-.4938;-1.1685,-.516,.4906;-5.2583,.6424,-.1667;-5.8949,-1.7506,-.3266;-4.1475,-3.5221,-.161;-1.0256,-1.9273,-2.0705;.5367,-3.903,1.4004;1.2643,-1.7124,-2.9873;2.8426,-3.6988,.4796;3.2086,-2.5936,-1.7139; 0.1928850 0.1391275 0.1006542 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= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.06D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149649816 -2050.97149649784 0.000000000320 -2050.97149650 2 2.043994188341e+03 -1.072769395043e+04 3.678118675055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.52D+02 5.22D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 6.17D+01 8.72D-01. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.38D+00 7.01D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 6.30D-03 6.76D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.76D-05 2.70D-04. 131 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.13D-08 8.84D-06. 55 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 4.84D-11 5.86D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.74D-14 1.93D-08. 1 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 7.15D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 895 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.97 Bohr**3. 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0.72287 0.72388 0.72640 0.72994 0.73416 0.73954 0.74235 0.74571 0.75130 0.75890 0.75997 0.76366 0.76790 0.77473 0.77512 0.78486 0.79057 0.79396 0.79773 0.80324 0.80549 0.80796 0.81005 0.81246 0.82073 0.82760 0.83190 0.83434 0.84129 0.84212 0.85228 0.85604 0.85841 0.86468 0.87604 0.87933 0.88687 0.89184 0.90123 0.90288 0.90726 0.91283 0.92075 0.92765 0.93020 0.93641 0.93706 0.94232 0.94880 0.95259 0.95410 0.96350 0.97027 0.97100 0.97286 0.98882 0.99103 0.99556 1.00285 1.00972 1.01326 1.01712 1.02296 1.03297 1.04140 1.04490 1.05282 1.05431 1.06598 1.07474 1.07821 1.08444 1.09267 1.09782 1.10019 1.11115 1.11517 1.12469 1.12670 1.13931 1.14700 1.15261 1.16435 1.17172 1.17409 1.19611 1.20029 1.20959 1.21777 1.22427 1.23218 1.24648 1.25966 1.26929 1.28350 1.29129 1.30773 1.31301 1.32206 1.32603 1.34114 1.34603 1.36032 1.37062 1.37577 1.38470 1.39592 1.40506 1.41994 1.43388 1.44944 1.45729 1.46577 1.47196 1.48054 1.48511 1.49630 1.50713 1.50911 1.51633 1.52008 1.52747 1.53171 1.53437 1.54154 1.54816 1.55399 1.56593 1.57084 1.57539 1.58234 1.58629 1.59343 1.59913 1.60689 1.60947 1.61455 1.61989 1.63250 1.63734 1.65388 1.65857 1.66478 1.67310 1.67415 1.67797 1.68402 1.69103 1.69737 1.70823 1.71302 1.71955 1.72259 1.72710 1.73542 1.74252 1.75620 1.76315 1.76702 1.77572 1.77873 1.78604 1.80429 1.81444 1.81598 1.82263 1.82672 1.83217 1.84724 1.85141 1.85978 1.86750 1.86803 1.89564 1.89983 1.91215 1.91252 1.92257 1.92394 1.92828 1.93336 1.94247 1.95052 1.95398 1.96308 1.97322 1.98046 1.98756 1.98989 2.00192 2.00477 2.01174 2.01700 2.02174 2.02852 2.03619 2.04260 2.04831 2.05792 2.06962 2.07826 2.08507 2.09265 2.09534 2.10711 2.11340 2.12164 2.12173 2.13359 2.14458 2.16789 2.19010 2.19977 2.21271 2.22770 2.23659 2.24689 2.25133 2.27318 2.27391 2.28889 2.31102 2.31916 2.32724 2.33777 2.34406 2.34687 2.35887 2.37504 2.38913 2.40735 2.41349 2.42451 2.42650 2.45378 2.45800 2.46054 2.47894 2.48728 2.49207 2.50185 2.51314 2.51781 2.52891 2.54025 2.54348 2.56335 2.58071 2.60511 2.62236 2.62431 2.62780 2.63400 2.64081 2.65301 2.65914 2.66328 2.67032 2.68587 2.70198 2.71910 2.72359 2.72738 2.72968 2.73350 2.74758 2.74919 2.75848 2.76242 2.77174 2.77492 2.77788 2.78558 2.79891 2.80386 2.81184 2.81797 2.82751 2.83393 2.83783 2.84347 2.85011 2.85676 2.86433 2.86718 2.88076 2.89138 2.89645 2.90132 2.90743 2.91768 2.92896 2.94352 2.94913 2.96007 2.96835 2.97185 2.98276 2.98605 3.01169 3.01502 3.01857 3.04280 3.05199 3.07504 3.08674 3.10607 3.10749 3.11014 3.11702 3.14002 3.14428 3.15959 3.17100 3.17517 3.18356 3.19462 3.20510 3.22411 3.23672 3.23970 3.26603 3.27930 3.30968 3.34789 3.36183 3.36679 3.37651 3.39018 3.40943 3.42935 3.46391 3.47052 3.53433 3.54971 3.56143 3.57632 3.60106 3.62230 3.65100 3.65299 3.69045 3.70993 3.71497 3.73519 3.79195 3.81365 3.83079 3.84179 3.85476 3.89916 3.97013 3.98204 3.99915 4.01892 4.02691 4.03999 4.08095 4.10886 4.14335 4.16365 4.17055 4.17478 4.19024 4.23227 4.24582 4.31291 4.32678 4.53714 4.56280 4.63334 4.84376 4.85301 5.12284 5.14387 5.16192 5.25297 5.43254 5.44406 5.66551 5.88009 5.90142 9.79998 9.82672 23.53904 23.59595 23.63136 23.77158 23.80045 23.86942 23.89422 23.94807 23.95783 23.96677 23.97157 23.98933 23.99627 24.01657 24.07184 24.07834 24.09316 24.10336 24.18311 24.18835 24.19807 24.35500 25.96670 25.99442 26.04735 26.15274 26.63574 26.69701 35.88088 49.93581 49.98395 50.02790 215.79896 215.82970 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 0.062671 0.061427 0.147760 -0.228281 -0.026030 -0.319565 0.433897 0.179028 0.024189 -0.501576 -0.499132 -1.737872 -0.594642 0.926647 0.612154 0.997441 -0.509460 0.690100 -0.540206 -1.111823 -0.216188 -0.352863 -0.546582 0.165393 -0.041787 -0.103490 -0.337949 0.002939 0.196773 0.205290 0.159098 0.165046 0.163700 0.151816 0.173473 0.169786 0.195763 0.254781 0.201405 0.158763 0.169536 0.164824 0.178173 0.159927 0.161560 0.172995 0.161091 -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 0.062671 0.061427 0.147760 -0.228281 -0.026030 -0.319565 0.433897 0.375801 0.229479 -0.013732 -0.004057 -1.542108 -0.594642 0.926647 0.866935 0.997441 -0.509460 0.891505 -0.381443 -1.111823 -0.046652 -0.188039 -0.546582 0.343566 0.118140 0.058070 -0.164954 0.164030 0.00000 8.14385630e-01 6.70053943e-01 -1.73498461e+00 4.62768785e+02 -3.24628740e+01 3.83000995e+02 -9.17847082e-01 -2.34529131e+01 3.48131314e+02 -9.0072 0.0007 0.0013 0.0014 5.4723 8.5907 15.6579 21.1399 24.5712 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 15.0227 20.7224 23.7094 30.5745 38.2357 45.8144 57.2365 67.7693 77.0225 79.7138 91.5946 105.6762 131.9910 153.2574 171.1500 191.5591 218.4668 221.8899 230.5717 236.2224 239.0451 272.6857 301.9975 307.5148 316.7438 326.8154 349.3303 386.8528 397.1806 412.0443 421.3533 433.6075 437.5144 468.1216 476.7593 494.4286 501.5025 525.0607 559.9001 581.6218 583.0432 625.5300 634.1529 643.4845 654.3031 665.6316 702.3634 710.5597 721.8589 758.3990 767.0377 789.3530 802.4070 823.5892 838.6387 847.0882 859.0889 888.6126 908.0682 916.8153 922.8969 925.0315 952.4917 967.4795 981.4623 985.3614 997.1981 997.4377 1003.9943 1008.6302 1014.8843 1015.3834 1022.4872 1043.2092 1048.3396 1074.6965 1100.9603 1105.1016 1107.0054 1127.6804 1151.8702 1164.6126 1179.0250 1185.5924 1188.2817 1216.0628 1240.7977 1250.3388 1263.0004 1291.0202 1310.1160 1313.4509 1318.6080 1330.1470 1346.9972 1348.1079 1359.5032 1375.4251 1414.0656 1423.3229 1448.2368 1468.0128 1476.8553 1481.8655 1482.3947 1496.2168 1500.4179 1511.4002 1516.7243 1623.5167 1625.9721 1639.9922 1640.5050 1673.3348 1724.7444 2358.7129 3023.0865 3027.0830 3072.5556 3078.0522 3083.2740 3108.0076 3133.6490 3169.5427 3174.6610 3177.4959 3180.0455 3184.3538 3186.9046 3188.6297 3193.9758 3194.6313 3198.6900 3198.9056 3207.5546 7.0163 6.8191 6.0402 8.3823 7.1063 5.1825 6.0249 6.4837 11.5118 6.9648 8.5160 5.7768 3.5143 3.4352 3.4702 2.1304 5.7038 2.1145 3.2891 1.5687 6.4920 5.3560 4.2860 3.8834 4.9833 5.4971 8.4304 4.2830 3.6555 4.8055 2.9755 4.3751 5.2819 4.6515 4.0406 3.3930 4.1175 3.7227 5.2659 7.0381 6.9099 5.8154 5.9212 5.5769 5.1426 6.1043 2.1553 1.9954 4.6380 2.5468 5.5373 2.7051 1.6688 6.3285 1.2995 3.8832 3.7389 1.7361 1.6648 1.4540 1.6637 3.0627 3.1691 4.6173 1.4610 1.3630 1.3775 1.4055 1.3095 1.9040 5.1530 5.9684 2.4319 2.0834 3.2685 1.4863 1.5016 1.6248 1.6224 2.1382 2.8949 1.8108 1.1171 1.1561 1.2010 3.2197 2.7608 3.5508 2.6245 2.0128 1.7457 1.3328 2.0309 1.8481 1.7640 1.9383 1.8117 1.3984 1.3153 1.2539 1.8273 2.8031 1.0590 2.2974 1.0518 1.0641 1.1502 2.2817 2.3461 5.8553 6.0741 6.2717 6.1353 7.3045 11.7121 12.6707 1.0384 1.0389 1.0831 1.1021 1.1019 1.1006 1.0974 1.0869 1.0882 1.0890 1.0908 1.0877 1.0926 1.0923 1.0871 1.0945 1.0967 1.0981 1.0914 0.0009 0.0017 0.0020 0.0046 0.0061 0.0064 0.0116 0.0175 0.0402 0.0261 0.0421 0.0380 0.0361 0.0475 0.0599 0.0461 0.1604 0.0613 0.1030 0.0516 0.2186 0.2346 0.2303 0.2164 0.2946 0.3459 0.6061 0.3777 0.3398 0.4807 0.3112 0.4847 0.5957 0.6006 0.5411 0.4887 0.6101 0.6047 0.9726 1.4028 1.3840 1.3407 1.4030 1.3606 1.2972 1.5935 0.6264 0.5936 1.4239 0.8631 1.9195 0.9931 0.6331 2.5291 0.5385 1.6417 1.6258 0.8077 0.8088 0.7201 0.8349 1.5441 1.6940 2.5464 0.8292 0.7797 0.8070 0.8239 0.7777 1.1413 3.1271 3.6255 1.4980 1.3359 2.1164 1.0114 1.0723 1.1691 1.1714 1.6020 2.2631 1.4470 0.9149 0.9574 0.9992 2.8053 2.5043 3.2706 2.4666 1.9766 1.7654 1.3547 2.0806 1.9265 1.8858 2.0755 1.9729 1.5587 1.5496 1.4967 2.2580 3.5591 1.3608 2.9724 1.3618 1.4036 1.5257 3.0709 3.1799 9.0931 9.4615 9.9384 9.7284 12.0505 20.5274 41.5337 5.5911 5.6087 6.0244 6.1523 6.1718 6.2640 6.3490 6.4334 6.4619 6.4784 6.4990 6.4984 6.5380 6.5435 6.5339 6.5815 6.6113 6.6206 6.6158 0.1897 0.1967 1.0157 1.8057 0.4795 1.3734 1.3788 3.3422 2.3770 1.1117 6.0400 5.2599 0.5487 4.8822 0.5069 1.5277 3.3959 0.5546 0.9527 0.0608 2.1334 5.2278 6.0910 7.0855 3.0768 3.0661 2.6784 3.7593 3.1257 5.2043 0.4820 11.7067 11.5505 3.5496 26.5598 29.3715 19.5891 9.8387 7.9186 4.9035 3.6398 5.3535 18.5932 14.9043 14.6523 4.5178 73.2375 27.1109 11.8181 50.0363 29.6053 94.1746 37.5527 57.4629 6.5897 59.4665 58.1939 76.6369 61.8331 18.0964 19.5620 45.3290 32.9754 45.8409 17.8962 0.1543 9.3742 19.3166 0.8952 46.3548 0.7067 2.7363 3.5742 14.4829 197.1775 101.3407 19.5104 8.7546 3.8908 189.4428 34.4535 41.0209 5.1342 13.9624 56.9730 209.9272 227.3443 416.8780 332.5378 87.7226 39.9014 25.1673 5.8812 18.8519 2.9159 1.6655 31.3205 8.0108 15.1345 7.6599 28.4400 70.6313 3.2020 15.0250 9.9180 13.9673 2.6446 217.9080 32.0981 183.8235 31.0550 38.6519 16.1731 27.8336 759.5204 23.1804 20.6884 72.3401 9.2010 17.2784 52.9886 34.4570 16.2893 3.6947 2.8642 5.9017 0.5054 3.9185 10.0329 16.4180 6.5314 8.2286 6.0999 2.7266 3.1662 0.14 0.09 0.04 0.09 0.06 -0.02 0.04 -0.08 0.02 0.02 0.05 0.00 -0.15 -0.10 -0.17 0.07 -0.09 0.04 0.01 0.00 0.01 0.04 0.00 0.00 0.03 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.03 0.01 0.05 0.02 -0.01 0.03 -0.01 0.01 0.09 0.05 0.01 0.03 -0.05 0.01 -0.02 -0.03 -0.02 0.05 -0.07 0.02 -0.05 -0.07 -0.10 -0.04 0.02 0.04 -0.11 -0.06 -0.11 -0.10 0.04 0.02 -0.13 0.00 -0.04 -0.11 -0.06 -0.06 -0.06 -0.16 -0.10 -0.13 0.09 0.08 -0.03 -0.10 -0.01 -0.09 0.16 0.17 -0.04 0.06 0.13 0.04 -0.01 0.01 0.03 -0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.02 0.02 0.03 0.01 -0.01 0.04 0.01 -0.02 0.02 0.01 0.02 0.00 -0.03 0.05 -0.01 0.02 -0.03 -0.11 -0.15 -0.02 0.06 0.09 -0.12 0.08 0.07 -0.18 0.01 -0.05 -0.05 -0.28 -0.20 -0.17 0.17 0.11 0.02 -0.17 -0.04 -0.11 0.28 0.28 -0.02 0.11 0.21 -0.08 0.06 0.09 -0.04 -0.03 0.17 0.03 -0.03 0.02 -0.00 -0.10 0.03 0.01 -0.02 -0.12 0.09 0.00 0.05 0.02 -0.05 -0.10 0.02 -0.00 0.00 0.01 -0.09 -0.01 0.02 0.01 -0.18 0.02 -0.12 -0.14 0.01 -0.02 0.06 0.01 -0.07 0.01 -0.03 0.00 0.10 0.03 -0.02 0.04 0.02 -0.02 0.06 0.06 -0.01 0.05 0.02 -0.02 -0.02 0.00 -0.01 0.13 0.01 -0.02 -0.03 -0.01 -0.00 0.13 -0.01 -0.01 0.05 0.00 0.03 -0.12 -0.03 0.05 -0.12 0.03 0.07 -0.13 -0.04 0.11 -0.13 0.02 0.13 -0.14 -0.01 0.15 -0.14 0.02 0.07 0.01 0.00 -0.16 0.02 0.02 0.06 -0.15 0.02 -0.04 -0.23 0.02 0.05 -0.22 0.02 -0.17 -0.08 0.02 -0.07 -0.18 0.02 -0.17 -0.20 0.04 -0.06 0.08 0.02 -0.02 0.05 0.03 -0.03 -0.07 -0.00 -0.00 0.19 -0.02 0.00 0.19 -0.02 -0.01 0.04 -0.05 0.02 -0.11 0.05 0.06 -0.13 -0.07 0.12 -0.12 0.04 0.16 -0.15 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-zeta CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2954.6699037070 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 -0.0608822819 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929649 0.000000 4.802223 6.600200 0.000000 6.217732 7.237904 2.255360 0.000000 5.287848 6.674728 5.010343 5.303429 0.000000 6.402920 8.959008 3.317889 5.176968 6.495869 0.000000 4.589646 5.262386 3.091725 3.637192 6.968199 5.780077 0.000000 3.183129 4.110544 2.853117 3.742718 5.773958 5.598811 1.513070 0.000000 4.526102 5.237309 2.368824 2.380205 5.711342 5.580434 1.532638 1.535422 0.000000 5.233620 6.418410 3.075369 4.103902 7.664085 4.979871 1.516713 2.591651 2.648252 0.000000 5.472620 5.384764 4.542908 4.611157 8.110013 7.249000 1.517460 2.626690 2.578508 2.531493 0.000000 2.731791 2.705560 4.177934 4.794610 5.918926 6.881780 2.615782 1.470475 2.596666 3.867687 3.067696 0.000000 5.159290 6.361397 1.359887 1.213162 5.171686 4.618525 2.656219 2.632190 1.474803 3.131647 3.864693 3.829056 0.000000 1.749688 1.751896 4.904386 5.786115 5.752697 7.238006 3.807252 2.492243 3.766759 4.861954 4.309129 1.331554 4.799903 0.000000 5.826262 7.833173 1.438975 2.671282 4.939969 2.620330 4.485267 4.272167 3.698195 4.263063 5.907069 5.540779 2.384284 6.156112 0.000000 5.911488 7.887549 2.462456 3.123908 3.675800 3.474078 5.452255 4.904105 4.370277 5.529039 6.840030 5.915933 3.094463 6.341975 1.525139 0.000000 6.003674 8.368483 2.310110 4.053880 5.719125 1.151777 5.070726 4.873210 4.653607 4.476616 6.548969 6.177577 3.563541 6.643602 1.468837 2.475924 0.000000 4.968401 6.840500 2.789362 3.467344 2.418926 4.308031 5.359828 4.469492 4.180496 5.734579 6.698063 5.193067 3.244498 5.423279 2.522132 1.390388 3.393990 0.000000 7.225172 9.189433 3.733315 3.969976 4.163188 4.043563 6.735871 6.273433 5.617937 6.741150 8.086184 7.273804 4.251602 7.691878 2.525086 1.395412 3.219124 2.420765 0.000000 5.645622 7.321497 4.164665 4.473226 1.382409 5.439656 6.579795 5.583492 5.305415 7.077944 7.834554 6.065635 4.450991 6.130290 3.798691 2.399900 4.612967 1.392852 2.781230 0.000000 7.685223 9.542595 4.850208 4.900543 3.649265 5.213412 7.746719 7.108633 6.508878 7.916790 9.058618 7.917319 5.245181 8.195148 3.804383 2.407143 4.474616 2.787547 1.393516 2.401418 0.000000 7.002602 8.702719 5.033081 5.117022 2.373622 5.828411 7.686863 6.822925 6.382613 8.071665 8.953336 7.397610 5.334116 7.515191 4.312762 2.788009 5.061655 2.423702 2.421896 1.391643 1.394031 0.000000 4.576180 5.482738 4.920578 5.057049 1.391649 6.983104 6.278336 5.015120 5.032329 7.197143 7.254935 4.897912 4.828149 4.717332 5.231325 4.238762 6.135599 2.893527 5.005487 2.390410 4.728512 3.565227 0.000000 4.996318 5.449565 4.636723 4.217021 2.435683 7.215419 5.680689 4.609539 4.299939 6.744970 6.500665 4.515523 4.170051 4.671945 5.085438 4.268166 6.230719 3.131751 5.065246 2.926073 4.951304 3.996333 1.395188 0.000000 4.007083 4.700107 5.711340 6.120068 2.372597 7.656218 6.653509 5.239887 5.615531 7.625279 7.539854 4.796952 5.694856 4.257394 6.194372 5.335378 6.926086 3.948508 6.197908 3.547631 5.938219 4.731243 1.391194 2.426283 0.000000 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5.198060 3.279648 2.566394 5.876305 6.568973 2.217215 2.244899 1.082787 3.521510 2.668666 2.773994 2.120531 3.990965 4.478921 4.951012 5.584643 4.656107 6.105203 5.597242 6.866336 6.650250 5.042073 4.071354 5.640541 3.738561 5.402338 4.502998 3.103766 0.000000 4.962634 6.618722 2.406307 3.952009 7.109556 3.911416 2.183159 2.722178 2.856399 1.089182 3.488823 4.121237 2.919084 4.941345 3.460315 4.769034 3.467077 5.057834 5.970576 6.435287 7.171708 7.380554 6.812525 6.523271 7.280954 6.718553 7.460205 7.191375 2.395770 3.886344 0.000000 6.283682 7.347133 3.457888 4.054612 8.263600 5.264215 2.157382 3.462607 3.078089 1.094853 2.812292 4.734801 3.339935 5.830081 4.453203 5.814504 4.734030 6.215621 6.896984 7.561681 8.138210 8.436673 7.845516 7.270609 8.404379 7.286180 8.418819 7.880450 3.655581 3.802453 1.771589 0.000000 5.335698 6.444330 4.026548 5.185753 8.438797 5.532535 2.142676 3.096369 3.529677 1.094417 2.737678 4.134811 4.178481 4.995986 5.198103 6.459732 5.210468 6.598654 7.695166 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8.295209 7.292793 3.863170 3.402715 3.400939 2.154247 2.152992 1.083420 5.454588 4.731094 7.603671 8.144967 7.916063 5.459004 6.680193 7.093759 3.629660 8.228745 5.322998 9.195281 9.247054 7.575321 4.301067 4.307224 2.485558 2.483401 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:2.3255,-.2654,2.2887;4.6326,-.8423,.5777;-1.3619,1.8743,.0781;-1.6119,1.6014,-2.1466;-1.6313,-3.1256,.2579;-3.3503,2.6809,2.6087;1.374,3.0884,-.6966;1.4846,1.7258,-.048;.5815,1.9113,-1.2759;.6702,4.1827,.0829;2.4987,3.61,-1.5714;2.6928,.8948,-.1571;-.8852,1.7823,-1.1922;3.1377,.0503,.7714;-2.7765,1.6798,.2561;-3.174,.2097,.1732;-3.0802,2.2476,1.5763;-2.2023,-.7755,.3078;-4.5074,-.132,-.0557;-2.5658,-2.1118,.1582;-4.861,-1.4765,-.1504;-3.8922,-2.4744,-.0558;-.3635,-2.9305,-.2819;-.1771,-2.3142,-1.5196;.7141,-3.4341,.4396;1.1147,-2.1961,-2.0281;2.0002,-3.3166,-.0853;2.2058,-2.6955,-1.3166;.9387,1.6329,.8816;.9525,1.534,-2.2205;-.0859,3.7954,.7647;.1894,4.889,-.6017;1.4075,4.7361,.6727;2.943,2.8372,-2.2009;3.2892,4.0423,-.9496;2.1191,4.397,-2.2299;3.2887,.9756,-1.0588;-3.328,2.2538,-.4938;-1.1685,-.516,.4906;-5.2583,.6424,-.1667;-5.8949,-1.7506,-.3266;-4.1475,-3.5221,-.161;-1.0256,-1.9273,-2.0705;.5367,-3.903,1.4004;1.2643,-1.7124,-2.9873;2.8426,-3.6988,.4796;3.2086,-2.5936,-1.7139; 0.1928850 0.1391275 0.1006542 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= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.06D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149649809 -2050.97149649776 0.000000000336 -2050.97149650 2 2.043994188281e+03 -1.072769395048e+04 3.678118675173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.71302 1.71955 1.72259 1.72710 1.73542 1.74252 1.75620 1.76315 1.76702 1.77572 1.77873 1.78604 1.80429 1.81444 1.81598 1.82263 1.82672 1.83217 1.84724 1.85141 1.85978 1.86750 1.86803 1.89564 1.89983 1.91215 1.91252 1.92257 1.92394 1.92828 1.93336 1.94247 1.95052 1.95398 1.96308 1.97322 1.98046 1.98756 1.98989 2.00192 2.00477 2.01174 2.01700 2.02174 2.02852 2.03619 2.04260 2.04831 2.05792 2.06962 2.07826 2.08507 2.09265 2.09534 2.10711 2.11340 2.12164 2.12173 2.13359 2.14458 2.16789 2.19010 2.19977 2.21271 2.22770 2.23659 2.24689 2.25133 2.27318 2.27391 2.28889 2.31102 2.31916 2.32724 2.33777 2.34406 2.34687 2.35887 2.37504 2.38913 2.40735 2.41349 2.42451 2.42650 2.45378 2.45800 2.46054 2.47894 2.48728 2.49207 2.50185 2.51314 2.51781 2.52891 2.54025 2.54348 2.56335 2.58071 2.60511 2.62236 2.62431 2.62780 2.63400 2.64081 2.65301 2.65914 2.66328 2.67032 2.68587 2.70198 2.71910 2.72359 2.72738 2.72968 2.73350 2.74758 2.74919 2.75848 2.76242 2.77174 2.77492 2.77788 2.78558 2.79891 2.80386 2.81184 2.81797 2.82751 2.83393 2.83783 2.84347 2.85011 2.85676 2.86433 2.86718 2.88076 2.89138 2.89645 2.90132 2.90743 2.91768 2.92896 2.94352 2.94913 2.96007 2.96835 2.97185 2.98276 2.98605 3.01169 3.01502 3.01857 3.04280 3.05199 3.07504 3.08674 3.10607 3.10749 3.11014 3.11702 3.14002 3.14428 3.15959 3.17100 3.17517 3.18356 3.19462 3.20510 3.22411 3.23672 3.23970 3.26603 3.27930 3.30968 3.34789 3.36183 3.36679 3.37651 3.39018 3.40943 3.42935 3.46391 3.47052 3.53433 3.54971 3.56143 3.57632 3.60106 3.62230 3.65100 3.65299 3.69045 3.70993 3.71497 3.73519 3.79195 3.81365 3.83079 3.84179 3.85476 3.89916 3.97013 3.98204 3.99915 4.01892 4.02691 4.03999 4.08095 4.10886 4.14335 4.16365 4.17055 4.17478 4.19024 4.23227 4.24582 4.31291 4.32678 4.53714 4.56280 4.63334 4.84376 4.85301 5.12284 5.14387 5.16192 5.25297 5.43254 5.44406 5.66551 5.88009 5.90142 9.79998 9.82672 23.53904 23.59595 23.63136 23.77158 23.80045 23.86942 23.89422 23.94807 23.95783 23.96677 23.97157 23.98933 23.99627 24.01657 24.07184 24.07834 24.09316 24.10336 24.18311 24.18835 24.19807 24.35500 25.96670 25.99442 26.04735 26.15274 26.63574 26.69701 35.88088 49.93581 49.98395 50.02790 215.79896 215.82970 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 0.062671 0.061427 0.147760 -0.228281 -0.026030 -0.319565 0.433897 0.179028 0.024189 -0.501576 -0.499132 -1.737872 -0.594642 0.926647 0.612154 0.997441 -0.509460 0.690100 -0.540206 -1.111823 -0.216188 -0.352863 -0.546582 0.165393 -0.041787 -0.103490 -0.337949 0.002939 0.196773 0.205290 0.159098 0.165046 0.163700 0.151816 0.173473 0.169786 0.195763 0.254781 0.201405 0.158763 0.169536 0.164824 0.178173 0.159927 0.161560 0.172995 0.161091 -0.00000 2.0700 1.7031 -4.4099 5.1607 -169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962 11.3396 3.1610 -14.5005 12.5633 2.2197 -11.7962 -62.8462 48.9447 -26.4158 45.1360 -34.9268 -76.2635 78.8822 -40.3691 -22.1430 17.0599 -7371.8340 -5621.8766 -1886.1117 150.7624 172.0271 126.4184 -238.2331 104.0055 -124.4423 -2163.6650 -1829.9900 -1342.2068 -124.8550 151.0754 140.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin-zeta CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9714965 RMSD=2.451e-10 Dipole=-0.6834986,0.9140133,1.6792193 Quadrupole=3.8386954,7.4505286,-11.289224,-9.7286472,4.3822925,7.1134309 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.3153302291 0.2383241392 -2.34328837 0 -4.7331687641 0.2719603493 -0.6892726788 0 1.7056808157 1.595486019 -0.0958605709 0 1.8346887222 1.3752848484 2.1450138956 0 0.845407434 -3.3403866925 -0.0708659927 0 3.8844637765 1.8194695284 -2.5880733428 0 -0.7037091416 3.4260317974 0.538732693 0 -1.1031633561 2.0948249329 -0.0593513146 0 -0.2110168059 2.1289890822 1.1898196901 0 0.2469849052 4.2979849327 -0.25894874 0 -1.7024682069 4.2259369711 1.3544014841 0 -2.4698554455 1.5616612503 0.0415768514 0 1.190473132 1.6707255283 1.1604010633 0 -3.0713348476 0.7969938275 -0.8675671084 0 3.0438922098 1.0809384484 -0.2186561049 0 3.0977532085 -0.4354928516 -0.0650887246 0 3.4991456102 1.5053154958 -1.5491187227 0 1.9324061228 -1.1829326181 -0.1934582491 0 4.3139823469 -1.0566158332 0.2215617939 0 1.9817299292 -2.5583957484 0.0203282115 0 4.3530403206 -2.440476872 0.3805895671 0 3.186773094 -3.1990285841 0.2925995019 0 -0.3582748212 -2.841633336 0.4180917994 0 -0.4304241481 -2.1433619245 1.6238125176 0 -1.5041886745 -3.1232479483 -0.3187896194 0 -1.674137935 -1.7155903201 2.0838039365 0 -2.742811482 -2.6965441165 0.1577027125 0 -2.8324288504 -1.9896971422 1.3561960696 0 -0.5702233932 1.8396319267 -0.9658785171 0 -0.679953822 1.8879853759 2.1355701949 0 0.9123149501 3.7204194409 -0.8993165413 0 0.8581253525 4.9090099302 0.4132553787 0 -0.3323384884 4.9751594336 -0.8942183391 0 -2.3243361856 3.6018929285 1.9983179364 0 -2.3600906513 4.7955439041 0.6900285391 0 -1.1709947028 4.9369799314 1.9939767547 0 -3.0535267387 1.8150708616 0.9189803056 0 3.6926040911 1.5502238696 0.5263173986 0 0.9883600248 -0.7068605019 -0.420786273 0 5.2172141967 -0.4660655356 0.3272383892 0 5.2940169671 -2.9310058457 0.6018713889 0 3.1967363184 -4.2713872273 0.4472228274 0 0.4700742753 -1.9318124104 2.1873020533 0 -1.4142502333 -3.6632830238 -1.2540803623 0 -1.7336260002 -1.1674989412 3.0177567331 0 -3.6359545306 -2.9055926681 -0.419730421 0 -3.7955681835 -1.6475056993 1.7154557257 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3153,.2383,-2.3433;-4.7332,.272,-.6893;1.7057,1.5955,-.0959;1.8347,1.3753,2.145;.8454,-3.3404,-.0709;3.8845,1.8195,-2.5881;-.7037,3.426,.5387;-1.1032,2.0948,-.0594;-.211,2.129,1.1898;.247,4.298,-.2589;-1.7025,4.2259,1.3544;-2.4699,1.5617,.0416;1.1905,1.6707,1.1604;-3.0713,.797,-.8676;3.0439,1.0809,-.2187;3.0978,-.4355,-.0651;3.4991,1.5053,-1.5491;1.9324,-1.1829,-.1935;4.314,-1.0566,.2216;1.9817,-2.5584,.0203;4.353,-2.4405,.3806;3.1868,-3.199,.2926;-.3583,-2.8416,.4181;-.4304,-2.1434,1.6238;-1.5042,-3.1232,-.3188;-1.6741,-1.7156,2.0838;-2.7428,-2.6965,.1577;-2.8324,-1.9897,1.3562;-.5702,1.8396,-.9659;-.68,1.888,2.1356;.9123,3.7204,-.8993;.8581,4.909,.4133;-.3323,4.9752,-.8942;-2.3243,3.6019,1.9983;-2.3601,4.7955,.69;-1.171,4.937,1.994;-3.0535,1.8151,.919;3.6926,1.5502,.5263;.9884,-.7069,-.4208;5.2172,-.4661,.3272;5.294,-2.931,.6019;3.1967,-4.2714,.4472;.4701,-1.9318,2.1873;-1.4143,-3.6633,-1.2541;-1.7336,-1.1675,3.0178;-3.636,-2.9056,-.4197;-3.7956,-1.6475,1.7155; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-zeta CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2954.6699037070 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 -0.0608822819 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929649 0.000000 4.802223 6.600200 0.000000 6.217732 7.237904 2.255360 0.000000 5.287848 6.674728 5.010343 5.303429 0.000000 6.402920 8.959008 3.317889 5.176968 6.495869 0.000000 4.589646 5.262386 3.091725 3.637192 6.968199 5.780077 0.000000 3.183129 4.110544 2.853117 3.742718 5.773958 5.598811 1.513070 0.000000 4.526102 5.237309 2.368824 2.380205 5.711342 5.580434 1.532638 1.535422 0.000000 5.233620 6.418410 3.075369 4.103902 7.664085 4.979871 1.516713 2.591651 2.648252 0.000000 5.472620 5.384764 4.542908 4.611157 8.110013 7.249000 1.517460 2.626690 2.578508 2.531493 0.000000 2.731791 2.705560 4.177934 4.794610 5.918926 6.881780 2.615782 1.470475 2.596666 3.867687 3.067696 0.000000 5.159290 6.361397 1.359887 1.213162 5.171686 4.618525 2.656219 2.632190 1.474803 3.131647 3.864693 3.829056 0.000000 1.749688 1.751896 4.904386 5.786115 5.752697 7.238006 3.807252 2.492243 3.766759 4.861954 4.309129 1.331554 4.799903 0.000000 5.826262 7.833173 1.438975 2.671282 4.939969 2.620330 4.485267 4.272167 3.698195 4.263063 5.907069 5.540779 2.384284 6.156112 0.000000 5.911488 7.887549 2.462456 3.123908 3.675800 3.474078 5.452255 4.904105 4.370277 5.529039 6.840030 5.915933 3.094463 6.341975 1.525139 0.000000 6.003674 8.368483 2.310110 4.053880 5.719125 1.151777 5.070726 4.873210 4.653607 4.476616 6.548969 6.177577 3.563541 6.643602 1.468837 2.475924 0.000000 4.968401 6.840500 2.789362 3.467344 2.418926 4.308031 5.359828 4.469492 4.180496 5.734579 6.698063 5.193067 3.244498 5.423279 2.522132 1.390388 3.393990 0.000000 7.225172 9.189433 3.733315 3.969976 4.163188 4.043563 6.735871 6.273433 5.617937 6.741150 8.086184 7.273804 4.251602 7.691878 2.525086 1.395412 3.219124 2.420765 0.000000 5.645622 7.321497 4.164665 4.473226 1.382409 5.439656 6.579795 5.583492 5.305415 7.077944 7.834554 6.065635 4.450991 6.130290 3.798691 2.399900 4.612967 1.392852 2.781230 0.000000 7.685223 9.542595 4.850208 4.900543 3.649265 5.213412 7.746719 7.108633 6.508878 7.916790 9.058618 7.917319 5.245181 8.195148 3.804383 2.407143 4.474616 2.787547 1.393516 2.401418 0.000000 7.002602 8.702719 5.033081 5.117022 2.373622 5.828411 7.686863 6.822925 6.382613 8.071665 8.953336 7.397610 5.334116 7.515191 4.312762 2.788009 5.061655 2.423702 2.421896 1.391643 1.394031 0.000000 4.576180 5.482738 4.920578 5.057049 1.391649 6.983104 6.278336 5.015120 5.032329 7.197143 7.254935 4.897912 4.828149 4.717332 5.231325 4.238762 6.135599 2.893527 5.005487 2.390410 4.728512 3.565227 0.000000 4.996318 5.449565 4.636723 4.217021 2.435683 7.215419 5.680689 4.609539 4.299939 6.744970 6.500665 4.515523 4.170051 4.671945 5.085438 4.268166 6.230719 3.131751 5.065246 2.926073 4.951304 3.996333 1.395188 0.000000 4.007083 4.700107 5.711340 6.120068 2.372597 7.656218 6.653509 5.239887 5.615531 7.625279 7.539854 4.796952 5.694856 4.257394 6.194372 5.335378 6.926086 3.948508 6.197908 3.547631 5.938219 4.731243 1.391194 2.426283 0.000000 4.881399 4.582355 5.209351 4.676443 3.691974 8.075961 5.455754 4.408899 4.209599 6.733668 5.986199 3.942618 4.530541 4.120173 5.948252 5.387702 7.094732 4.298466 6.305535 4.281778 6.305020 5.388642 2.402929 1.393343 2.789774 0.000000 3.879581 3.672997 6.186671 6.440707 3.652683 8.476700 6.464446 5.068804 5.546262 7.618131 7.101771 4.268525 5.962313 3.655669 6.920763 6.266912 7.715626 4.926661 7.245121 4.728557 7.103968 5.952366 2.403096 2.793318 1.394026 2.411265 0.000000 4.349443 3.593306 5.962923 5.807523 4.169814 8.670851 5.876207 4.655905 4.884983 7.185153 6.317509 3.804186 5.442497 3.573212 6.814698 6.293064 7.793895 5.075032 7.295836 5.028328 7.265396 6.230932 2.779797 2.421747 2.419656 1.395058 1.394292 0.000000 2.739862 4.456929 2.448730 3.959403 5.444047 4.740903 2.190511 1.082100 2.204494 2.685345 3.515698 2.168141 2.765799 2.711516 3.767730 4.409271 4.124524 3.999460 5.801184 5.179548 6.661144 6.409906 4.886158 4.752924 5.091286 4.812359 5.153588 5.017307 0.000000 5.045395 5.198060 3.279648 2.566394 5.876305 6.568973 2.217215 2.244899 1.082787 3.521510 2.668666 2.773994 2.120531 3.990965 4.478921 4.951012 5.584643 4.656107 6.105203 5.597242 6.866336 6.650250 5.042073 4.071354 5.640541 3.738561 5.402338 4.502998 3.103766 0.000000 4.962634 6.618722 2.406307 3.952009 7.109556 3.911416 2.183159 2.722178 2.856399 1.089182 3.488823 4.121237 2.919084 4.941345 3.460315 4.769034 3.467077 5.057834 5.970576 6.435287 7.171708 7.380554 6.812525 6.523271 7.280954 6.718553 7.460205 7.191375 2.395770 3.886344 0.000000 6.283682 7.347133 3.457888 4.054612 8.263600 5.264215 2.157382 3.462607 3.078089 1.094853 2.812292 4.734801 3.339935 5.830081 4.453203 5.814504 4.734030 6.215621 6.896984 7.561681 8.138210 8.436673 7.845516 7.270609 8.404379 7.286180 8.418819 7.880450 3.655581 3.802453 1.771589 0.000000 5.335698 6.444330 4.026548 5.185753 8.438797 5.532535 2.142676 3.096369 3.529677 1.094417 2.737678 4.134811 4.178481 4.995986 5.198103 6.459732 5.210468 6.598654 7.695166 7.933837 8.863948 8.978309 7.926227 7.551387 8.202960 7.445480 8.109991 7.734600 3.145355 4.339481 1.767360 1.769482 0.000000 5.492105 4.910608 4.965107 4.719830 7.907215 7.922198 2.188092 2.827812 2.699858 3.491631 1.091228 2.830646 4.096999 4.079064 6.331513 7.068040 7.133925 6.768921 8.302159 7.771989 9.149570 8.918202 6.919649 6.060950 7.160248 5.357769 6.575203 5.651226 3.868971 2.379141 4.345831 3.788013 3.771032 0.000000 5.474602 5.291198 5.233401 5.604581 8.777673 7.654896 2.154543 3.071696 3.461044 2.818682 1.094674 3.300081 4.753130 4.349756 6.620199 7.597500 7.083081 7.412709 8.888784 8.566232 9.875317 9.738523 7.899854 7.262505 8.028546 6.693879 7.520720 6.834207 3.831849 3.656002 3.793488 3.232088 2.579511 1.771356 0.000000 6.496056 6.453783 4.879371 4.662898 8.766085 7.501448 2.149199 3.506936 3.074579 2.737637 1.094122 4.109949 4.115798 5.379518 6.126179 7.164176 6.792647 7.202034 8.315625 8.367534 9.356540 9.385066 7.978142 7.128584 8.392090 6.672175 8.007072 7.151642 4.326111 3.091527 3.767140 2.572312 3.007735 1.764277 1.770377 0.000000 3.697764 2.790854 4.871158 5.058777 6.539130 7.774005 2.874270 2.199844 2.872588 4.294852 2.797718 1.083848 4.253311 2.056344 6.245933 6.623570 7.008921 5.923265 7.938083 6.729680 8.559018 8.029626 5.403718 4.800692 5.321608 3.965488 4.585930 3.836183 3.117706 2.668193 4.760720 5.012907 4.547385 2.211204 3.068630 3.800771 0.000000 6.786088 8.608442 2.082551 2.470350 5.690451 3.131890 4.779789 4.861994 4.001682 4.476508 6.078813 6.181506 2.584036 6.947024 1.093637 2.155616 2.084917 3.329642 2.697147 4.479271 4.047605 4.781829 5.975763 5.643264 7.040043 6.472498 7.719164 7.469658 4.525716 4.671514 3.804233 4.396419 5.472501 6.525312 6.869790 6.105631 6.762737 0.000000 3.937481 5.810858 2.433295 3.411002 2.660515 4.412130 4.567776 3.514903 3.474852 5.062046 5.892736 4.161637 2.862502 4.352277 2.731720 2.156316 3.531416 1.081455 3.405100 2.146986 3.868941 3.398947 2.659774 2.873477 3.473058 3.792018 4.267919 4.404743 3.034952 4.006427 4.453716 5.678960 5.852669 5.949065 6.536244 6.507444 4.948935 3.647516 0.000000 8.022911 10.029362 4.093883 4.258680 5.247181 3.936869 7.088758 6.830431 6.078161 6.909629 8.423298 7.955144 4.634078 8.468939 2.722967 2.155683 3.218512 3.402203 1.084318 3.865281 2.155909 3.404846 6.061160 6.032433 7.256392 7.220635 8.268361 8.256934 6.362612 6.602137 6.128887 6.921018 7.867428 8.730165 9.232102 8.531127 8.599936 2.535644 4.301248 0.000000 8.753330 10.605211 5.818257 5.735188 4.517775 5.893183 8.740059 8.162114 7.500309 8.858434 10.036879 8.987530 6.190877 9.275578 4.672475 3.390574 5.246834 3.871529 2.149056 3.383530 1.083984 2.146616 5.655985 5.868047 6.862957 7.226932 8.052507 8.215485 7.720501 7.827083 8.105204 9.009914 9.818432 10.132529 10.876245 10.278109 9.607668 4.759375 4.952912 2.481381 0.000000 7.649008 9.209616 6.077696 6.051659 2.581458 6.839922 8.629722 7.698988 7.288968 9.090316 9.850365 8.142436 6.312085 8.167366 5.395753 3.871220 6.119406 3.398169 3.410853 2.143086 2.166498 1.083495 3.831860 4.366824 4.899357 5.738982 6.151600 6.510236 7.316515 7.471085 8.420257 9.473645 9.987615 9.740466 10.637035 10.308421 8.736894 5.843227 4.282081 4.310128 2.493817 0.000000 5.744060 6.340744 4.379656 3.577828 2.687802 6.966662 5.727307 4.871995 4.236622 6.696588 6.582670 5.044966 3.814680 5.414812 4.635714 3.770535 5.911849 2.892621 4.405194 2.715416 4.312815 3.546292 2.155004 1.083130 3.405544 2.157570 3.876432 3.405968 5.024794 3.989498 6.455270 7.077759 7.605649 6.202124 7.450435 7.064757 5.297503 5.026743 2.927670 5.305053 5.175172 3.992014 0.000000 4.149802 5.178839 6.223351 6.891779 2.571053 7.740574 7.346934 5.888969 6.400846 8.193398 8.314267 5.485715 6.408272 4.773824 6.592024 5.673668 7.137431 4.298507 6.464123 3.791777 6.117928 4.876184 2.141577 3.400050 1.083741 3.873309 2.166285 3.409643 5.574721 6.545648 7.749698 9.023741 8.713365 8.011812 8.730746 9.196389 6.117335 7.512019 3.899660 7.529880 6.998688 4.952315 4.288564 0.000000 5.572748 4.981101 5.399771 4.467695 4.573013 8.479991 5.320415 4.528668 4.065283 6.673165 5.644189 4.104631 4.478353 4.554606 6.193103 5.777715 7.441921 4.873595 6.663675 4.972227 6.754453 5.980294 3.384165 2.143297 3.874292 1.084533 3.396519 2.155032 5.125006 3.350293 6.799722 7.101025 7.416159 4.912768 6.431847 6.215251 3.878495 6.560279 4.409646 7.486326 7.637684 6.367907 2.475909 4.957775 0.000000 3.915142 3.372444 6.992687 7.404847 4.515900 9.142462 7.043166 5.616857 6.298243 8.185023 7.598989 4.639930 6.836220 3.772068 7.781595 7.181224 8.464117 5.833129 8.187275 5.645580 8.042443 6.866086 3.383670 3.877175 2.145225 3.395956 1.083898 2.153702 5.675750 6.184326 8.051136 9.053101 8.558345 7.065031 7.884599 8.567844 4.941258 8.628852 5.120421 9.213460 8.988254 7.021586 4.960276 2.491225 4.296061 0.000000 4.713901 3.216545 6.637891 6.404809 5.253137 9.461668 6.056819 4.940043 5.233280 7.455828 6.245699 3.854625 6.014927 3.629339 7.613371 7.221994 8.591308 6.055532 8.267145 6.089364 8.295209 7.292793 3.863170 3.402715 3.400939 2.154247 2.152992 1.083420 5.454588 4.731094 7.603671 8.144967 7.916063 5.459004 6.680193 7.093759 3.629660 8.228745 5.322998 9.195281 9.247054 7.575321 4.301067 4.307224 2.485558 2.483401 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:2.3255,-.2654,2.2887;4.6326,-.8423,.5777;-1.3619,1.8743,.0781;-1.6119,1.6014,-2.1466;-1.6313,-3.1256,.2579;-3.3503,2.6809,2.6087;1.374,3.0884,-.6966;1.4846,1.7258,-.048;.5815,1.9113,-1.2759;.6702,4.1827,.0829;2.4987,3.61,-1.5714;2.6928,.8948,-.1571;-.8852,1.7823,-1.1922;3.1377,.0503,.7714;-2.7765,1.6798,.2561;-3.174,.2097,.1732;-3.0802,2.2476,1.5763;-2.2023,-.7755,.3078;-4.5074,-.132,-.0557;-2.5658,-2.1118,.1582;-4.861,-1.4765,-.1504;-3.8922,-2.4744,-.0558;-.3635,-2.9305,-.2819;-.1771,-2.3142,-1.5196;.7141,-3.4341,.4396;1.1147,-2.1961,-2.0281;2.0002,-3.3166,-.0853;2.2058,-2.6955,-1.3166;.9387,1.6329,.8816;.9525,1.534,-2.2205;-.0859,3.7954,.7647;.1894,4.889,-.6017;1.4075,4.7361,.6727;2.943,2.8372,-2.2009;3.2892,4.0423,-.9496;2.1191,4.397,-2.2299;3.2887,.9756,-1.0588;-3.328,2.2538,-.4938;-1.1685,-.516,.4906;-5.2583,.6424,-.1667;-5.8949,-1.7506,-.3266;-4.1475,-3.5221,-.161;-1.0256,-1.9273,-2.0705;.5367,-3.903,1.4004;1.2643,-1.7124,-2.9873;2.8426,-3.6988,.4796;3.2086,-2.5936,-1.7139; 0.1928850 0.1391275 0.1006542 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= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.06D-07 NBFU= 744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149649809 -2050.97149649770 0.000000000397 -2050.97149650 2 2.043994188281e+03 -1.072769395048e+04 3.678118675173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4960 275.77 0.0302 0.000 108 109 0.67317 108 110 -0.11180 -2050.80627332 2 Singlet-A 4.7513 260.95 0.0616 0.000 108 109 0.13207 108 110 0.67922 3 Singlet-A 4.9085 252.59 0.0313 0.000 107 109 0.48728 107 110 0.15783 108 111 -0.43815 4 Singlet-A 4.9522 250.36 0.2252 0.000 107 109 0.40379 107 110 0.10993 108 111 0.53272 5 Singlet-A 5.0445 245.78 0.0268 0.000 104 111 -0.11684 105 109 -0.10703 106 111 0.12846 106 114 -0.11723 106 115 -0.12496 108 112 0.55070 108 113 -0.25590 6 Singlet-A 5.1663 239.99 0.0550 0.000 107 109 -0.13328 107 110 0.54119 107 113 0.30729 108 112 0.11002 108 113 0.16431 7 Singlet-A 5.1850 239.12 0.0031 0.000 107 109 0.21833 107 110 -0.30214 107 112 0.26135 107 113 0.39784 108 113 0.30645 8 Singlet-A 5.2970 234.07 0.0045 0.000 105 109 0.26479 105 111 0.10661 106 109 -0.10176 107 112 -0.11239 107 113 -0.26586 108 112 0.32791 108 113 0.40107 9 Singlet-A 5.3277 232.71 0.0080 0.000 104 111 0.10675 105 109 0.44123 106 109 -0.16453 107 111 -0.13065 107 112 0.11018 107 113 0.16018 108 113 -0.33819 108 114 -0.17657 10 Singlet-A 5.3925 229.92 0.0256 0.000 105 109 0.25374 106 109 0.45647 106 110 0.17733 107 111 0.17042 107 112 0.11896 108 114 0.30440 PT57751.100S Wed Oct 9 15:03:53 2024 -101.57235 -101.57087 -19.19408 -19.17173 -19.13296 -14.33643 -10.32617 -10.29409 -10.28837 -10.24789 -10.24148 -10.23568 -10.21162 -10.20809 -10.20300 -10.20248 -10.20186 -10.18674 -10.18601 -10.18363 -10.18243 -10.17966 -10.17853 -10.17836 -10.17670 -10.17304 -10.16407 -10.16117 -9.48693 -9.48543 -7.25172 -7.25029 -7.24158 -7.24135 -7.24000 -7.23987 -1.13568 -1.08888 -1.04708 -0.93670 -0.92371 -0.89767 -0.88023 -0.86109 -0.84303 -0.81681 -0.77520 -0.77124 -0.75822 -0.75462 -0.74058 -0.72951 -0.69616 -0.67342 -0.64706 -0.63131 -0.61664 -0.60234 -0.59502 -0.58352 -0.56526 -0.55949 -0.54263 -0.52043 -0.50930 -0.50429 -0.49549 -0.49031 -0.48843 -0.48556 -0.47798 -0.47107 -0.45851 -0.44679 -0.44252 -0.44071 -0.43035 -0.42906 -0.42099 -0.41579 -0.41368 -0.40607 -0.40252 -0.39704 -0.39352 -0.38749 -0.38509 -0.38181 -0.37579 -0.37239 -0.36776 -0.36466 -0.36125 -0.35225 -0.35036 -0.34550 -0.33888 -0.33580 -0.33537 -0.33180 -0.32185 -0.31009 -0.29193 -0.27239 -0.26365 -0.26223 -0.24591 -0.23234 -0.04206 -0.03532 -0.02735 -0.01894 -0.01820 -0.01160 -0.00744 -0.00200 0.00276 0.00824 0.01359 0.01699 0.01790 0.01997 0.02701 0.02920 0.03510 0.03642 0.03940 0.04418 0.04767 0.05068 0.05402 0.05520 0.06008 0.06358 0.06646 0.06955 0.07369 0.07647 0.08163 0.08592 0.08648 0.08982 0.09227 0.09456 0.09758 0.09799 0.10102 0.10680 0.11062 0.11381 0.11514 0.11867 0.11946 0.12016 0.12437 0.12514 0.12858 0.13294 0.13548 0.13877 0.14053 0.14065 0.14198 0.14858 0.14944 0.15178 0.15417 0.15761 0.15889 0.16154 0.16377 0.16692 0.17042 0.17068 0.17212 0.17757 0.17985 0.18191 0.18303 0.18675 0.18821 0.19095 0.19328 0.19683 0.19770 0.20089 0.20436 0.20664 0.20874 0.21090 0.21318 0.21381 0.21828 0.21935 0.22040 0.22278 0.22595 0.22693 0.22803 0.23027 0.23217 0.23609 0.23666 0.23860 0.24182 0.24429 0.24500 0.24711 0.24985 0.25256 0.25430 0.25712 0.25853 0.26128 0.26307 0.26692 0.26864 0.26913 0.26926 0.27166 0.27495 0.27815 0.28177 0.28343 0.28557 0.28738 0.28987 0.29328 0.29682 0.29888 0.30266 0.30506 0.30764 0.30974 0.31343 0.31617 0.31864 0.32382 0.32501 0.32935 0.33117 0.33874 0.34155 0.34341 0.34707 0.35264 0.35361 0.35443 0.35795 0.36016 0.36300 0.36931 0.37077 0.37487 0.37755 0.37970 0.38295 0.38657 0.39485 0.39599 0.39796 0.40384 0.41376 0.42014 0.42278 0.43360 0.44161 0.44978 0.45203 0.46229 0.46596 0.46907 0.47162 0.48144 0.48341 0.49001 0.49195 0.49657 0.51330 0.51678 0.52292 0.52664 0.53089 0.53372 0.54137 0.55138 0.55442 0.56178 0.56468 0.56737 0.57306 0.57817 0.58242 0.58459 0.58828 0.59330 0.60267 0.60786 0.61192 0.61883 0.62419 0.62966 0.63206 0.63482 0.63797 0.64392 0.64810 0.65083 0.65439 0.66328 0.66607 0.66863 0.66913 0.67667 0.68120 0.68330 0.68427 0.68734 0.69293 0.69621 0.69775 0.70182 0.70441 0.70807 0.71424 0.71626 0.72287 0.72388 0.72640 0.72994 0.73416 0.73954 0.74235 0.74571 0.75130 0.75890 0.75997 0.76366 0.76790 0.77473 0.77512 0.78486 0.79057 0.79396 0.79773 0.80324 0.80549 0.80796 0.81005 0.81246 0.82073 0.82760 0.83190 0.83434 0.84129 0.84212 0.85228 0.85604 0.85841 0.86468 0.87604 0.87933 0.88687 0.89184 0.90123 0.90288 0.90726 0.91283 0.92075 0.92765 0.93020 0.93641 0.93706 0.94232 0.94880 0.95259 0.95410 0.96350 0.97027 0.97100 0.97286 0.98882 0.99103 0.99556 1.00285 1.00972 1.01326 1.01712 1.02296 1.03297 1.04140 1.04490 1.05282 1.05431 1.06598 1.07474 1.07821 1.08444 1.09267 1.09782 1.10019 1.11115 1.11517 1.12469 1.12670 1.13931 1.14700 1.15261 1.16435 1.17172 1.17409 1.19611 1.20029 1.20959 1.21777 1.22427 1.23218 1.24648 1.25966 1.26929 1.28350 1.29129 1.30773 1.31301 1.32206 1.32603 1.34114 1.34603 1.36032 1.37062 1.37577 1.38470 1.39592 1.40506 1.41994 1.43388 1.44944 1.45729 1.46577 1.47196 1.48054 1.48511 1.49630 1.50713 1.50911 1.51633 1.52008 1.52747 1.53171 1.53437 1.54154 1.54816 1.55399 1.56593 1.57084 1.57539 1.58234 1.58629 1.59343 1.59913 1.60689 1.60947 1.61455 1.61989 1.63250 1.63734 1.65388 1.65857 1.66478 1.67310 1.67415 1.67797 1.68402 1.69103 1.69737 1.70823 1.71302 1.71955 1.72259 1.72710 1.73542 1.74252 1.75620 1.76315 1.76702 1.77572 1.77873 1.78604 1.80429 1.81444 1.81598 1.82263 1.82672 1.83217 1.84724 1.85141 1.85978 1.86750 1.86803 1.89564 1.89983 1.91215 1.91252 1.92257 1.92394 1.92828 1.93336 1.94247 1.95052 1.95398 1.96308 1.97322 1.98046 1.98756 1.98989 2.00192 2.00477 2.01174 2.01700 2.02174 2.02852 2.03619 2.04260 2.04831 2.05792 2.06962 2.07826 2.08507 2.09265 2.09534 2.10711 2.11340 2.12164 2.12173 2.13359 2.14458 2.16789 2.19010 2.19977 2.21271 2.22770 2.23659 2.24689 2.25133 2.27318 2.27391 2.28889 2.31102 2.31916 2.32724 2.33777 2.34406 2.34687 2.35887 2.37504 2.38913 2.40735 2.41349 2.42451 2.42650 2.45378 2.45800 2.46054 2.47894 2.48728 2.49207 2.50185 2.51314 2.51781 2.52891 2.54025 2.54348 2.56335 2.58071 2.60511 2.62236 2.62431 2.62780 2.63400 2.64081 2.65301 2.65914 2.66328 2.67032 2.68587 2.70198 2.71910 2.72359 2.72738 2.72968 2.73350 2.74758 2.74919 2.75848 2.76242 2.77174 2.77492 2.77788 2.78558 2.79891 2.80386 2.81184 2.81797 2.82751 2.83393 2.83783 2.84347 2.85011 2.85676 2.86433 2.86718 2.88076 2.89138 2.89645 2.90132 2.90743 2.91768 2.92896 2.94352 2.94913 2.96007 2.96835 2.97185 2.98276 2.98605 3.01169 3.01502 3.01857 3.04280 3.05199 3.07504 3.08674 3.10607 3.10749 3.11014 3.11702 3.14002 3.14428 3.15959 3.17100 3.17517 3.18356 3.19462 3.20510 3.22411 3.23672 3.23970 3.26603 3.27930 3.30968 3.34789 3.36183 3.36679 3.37651 3.39018 3.40943 3.42935 3.46391 3.47052 3.53433 3.54971 3.56143 3.57632 3.60106 3.62230 3.65100 3.65299 3.69045 3.70993 3.71497 3.73519 3.79195 3.81365 3.83079 3.84179 3.85476 3.89916 3.97013 3.98204 3.99915 4.01892 4.02691 4.03999 4.08095 4.10886 4.14335 4.16365 4.17055 4.17478 4.19024 4.23227 4.24582 4.31291 4.32678 4.53714 4.56280 4.63334 4.84376 4.85301 5.12284 5.14387 5.16192 5.25297 5.43254 5.44406 5.66551 5.88009 5.90142 9.79998 9.82672 23.53904 23.59595 23.63136 23.77158 23.80045 23.86942 23.89422 23.94807 23.95783 23.96677 23.97157 23.98933 23.99627 24.01657 24.07184 24.07834 24.09316 24.10336 24.18311 24.18835 24.19807 24.35500 25.96670 25.99442 26.04735 26.15274 26.63574 26.69701 35.88088 49.93581 49.98395 50.02790 215.79896 215.82970 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 0.062671 0.061427 0.147760 -0.228281 -0.026030 -0.319565 0.433897 0.179028 0.024189 -0.501576 -0.499132 -1.737872 -0.594642 0.926647 0.612154 0.997441 -0.509460 0.690100 -0.540206 -1.111823 -0.216188 -0.352863 -0.546582 0.165393 -0.041787 -0.103490 -0.337949 0.002939 0.196773 0.205290 0.159098 0.165046 0.163700 0.151816 0.173473 0.169786 0.195763 0.254781 0.201405 0.158763 0.169536 0.164824 0.178173 0.159927 0.161560 0.172995 0.161091 -0.00000 2.0700 1.7031 -4.4099 5.1607 -169.3947 -177.5733 -195.2348 12.5633 2.2197 -11.7962 11.3396 3.1610 -14.5005 12.5633 2.2197 -11.7962 -62.8462 48.9447 -26.4158 45.1360 -34.9268 -76.2635 78.8822 -40.3691 -22.1430 17.0599 -7371.8340 -5621.8766 -1886.1117 150.7624 172.0271 126.4184 -238.2331 104.0055 -124.4423 -2163.6650 -1829.9900 -1342.2068 -124.8550 151.0754 140.7068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin-zeta CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9714965 RMSD=2.658e-10 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.3153302291 0.2383241392 -2.34328837 0 -4.7331687641 0.2719603493 -0.6892726788 0 1.7056808157 1.595486019 -0.0958605709 0 1.8346887222 1.3752848484 2.1450138956 0 0.845407434 -3.3403866925 -0.0708659927 0 3.8844637765 1.8194695284 -2.5880733428 0 -0.7037091416 3.4260317974 0.538732693 0 -1.1031633561 2.0948249329 -0.0593513146 0 -0.2110168059 2.1289890822 1.1898196901 0 0.2469849052 4.2979849327 -0.25894874 0 -1.7024682069 4.2259369711 1.3544014841 0 -2.4698554455 1.5616612503 0.0415768514 0 1.190473132 1.6707255283 1.1604010633 0 -3.0713348476 0.7969938275 -0.8675671084 0 3.0438922098 1.0809384484 -0.2186561049 0 3.0977532085 -0.4354928516 -0.0650887246 0 3.4991456102 1.5053154958 -1.5491187227 0 1.9324061228 -1.1829326181 -0.1934582491 0 4.3139823469 -1.0566158332 0.2215617939 0 1.9817299292 -2.5583957484 0.0203282115 0 4.3530403206 -2.440476872 0.3805895671 0 3.186773094 -3.1990285841 0.2925995019 0 -0.3582748212 -2.841633336 0.4180917994 0 -0.4304241481 -2.1433619245 1.6238125176 0 -1.5041886745 -3.1232479483 -0.3187896194 0 -1.674137935 -1.7155903201 2.0838039365 0 -2.742811482 -2.6965441165 0.1577027125 0 -2.8324288504 -1.9896971422 1.3561960696 0 -0.5702233932 1.8396319267 -0.9658785171 0 -0.679953822 1.8879853759 2.1355701949 0 0.9123149501 3.7204194409 -0.8993165413 0 0.8581253525 4.9090099302 0.4132553787 0 -0.3323384884 4.9751594336 -0.8942183391 0 -2.3243361856 3.6018929285 1.9983179364 0 -2.3600906513 4.7955439041 0.6900285391 0 -1.1709947028 4.9369799314 1.9939767547 0 -3.0535267387 1.8150708616 0.9189803056 0 3.6926040911 1.5502238696 0.5263173986 0 0.9883600248 -0.7068605019 -0.420786273 0 5.2172141967 -0.4660655356 0.3272383892 0 5.2940169671 -2.9310058457 0.6018713889 0 3.1967363184 -4.2713872273 0.4472228274 0 0.4700742753 -1.9318124104 2.1873020533 0 -1.4142502333 -3.6632830238 -1.2540803623 0 -1.7336260002 -1.1674989412 3.0177567331 0 -3.6359545306 -2.9055926681 -0.419730421 0 -3.7955681835 -1.6475056993 1.7154557257 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3153,.2383,-2.3433;-4.7332,.272,-.6893;1.7057,1.5955,-.0959;1.8347,1.3753,2.145;.8454,-3.3404,-.0709;3.8845,1.8195,-2.5881;-.7037,3.426,.5387;-1.1032,2.0948,-.0594;-.211,2.129,1.1898;.247,4.298,-.2589;-1.7025,4.2259,1.3544;-2.4699,1.5617,.0416;1.1905,1.6707,1.1604;-3.0713,.797,-.8676;3.0439,1.0809,-.2187;3.0978,-.4355,-.0651;3.4991,1.5053,-1.5491;1.9324,-1.1829,-.1935;4.314,-1.0566,.2216;1.9817,-2.5584,.0203;4.353,-2.4405,.3806;3.1868,-3.199,.2926;-.3583,-2.8416,.4181;-.4304,-2.1434,1.6238;-1.5042,-3.1232,-.3188;-1.6741,-1.7156,2.0838;-2.7428,-2.6965,.1577;-2.8324,-1.9897,1.3562;-.5702,1.8396,-.9659;-.68,1.888,2.1356;.9123,3.7204,-.8993;.8581,4.909,.4133;-.3323,4.9752,-.8942;-2.3243,3.6019,1.9983;-2.3601,4.7955,.69;-1.171,4.937,1.994;-3.0535,1.8151,.919;3.6926,1.5502,.5263;.9884,-.7069,-.4208;5.2172,-.4661,.3272;5.294,-2.931,.6019;3.1967,-4.2714,.4472;.4701,-1.9318,2.1873;-1.4143,-3.6633,-1.2541;-1.7336,-1.1675,3.0178;-3.636,-2.9056,-.4197;-3.7956,-1.6475,1.7155; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-zeta CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2954.6699037070 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 -0.0608822819 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929649 0.000000 4.802223 6.600200 0.000000 6.217732 7.237904 2.255360 0.000000 5.287848 6.674728 5.010343 5.303429 0.000000 6.402920 8.959008 3.317889 5.176968 6.495869 0.000000 4.589646 5.262386 3.091725 3.637192 6.968199 5.780077 0.000000 3.183129 4.110544 2.853117 3.742718 5.773958 5.598811 1.513070 0.000000 4.526102 5.237309 2.368824 2.380205 5.711342 5.580434 1.532638 1.535422 0.000000 5.233620 6.418410 3.075369 4.103902 7.664085 4.979871 1.516713 2.591651 2.648252 0.000000 5.472620 5.384764 4.542908 4.611157 8.110013 7.249000 1.517460 2.626690 2.578508 2.531493 0.000000 2.731791 2.705560 4.177934 4.794610 5.918926 6.881780 2.615782 1.470475 2.596666 3.867687 3.067696 0.000000 5.159290 6.361397 1.359887 1.213162 5.171686 4.618525 2.656219 2.632190 1.474803 3.131647 3.864693 3.829056 0.000000 1.749688 1.751896 4.904386 5.786115 5.752697 7.238006 3.807252 2.492243 3.766759 4.861954 4.309129 1.331554 4.799903 0.000000 5.826262 7.833173 1.438975 2.671282 4.939969 2.620330 4.485267 4.272167 3.698195 4.263063 5.907069 5.540779 2.384284 6.156112 0.000000 5.911488 7.887549 2.462456 3.123908 3.675800 3.474078 5.452255 4.904105 4.370277 5.529039 6.840030 5.915933 3.094463 6.341975 1.525139 0.000000 6.003674 8.368483 2.310110 4.053880 5.719125 1.151777 5.070726 4.873210 4.653607 4.476616 6.548969 6.177577 3.563541 6.643602 1.468837 2.475924 0.000000 4.968401 6.840500 2.789362 3.467344 2.418926 4.308031 5.359828 4.469492 4.180496 5.734579 6.698063 5.193067 3.244498 5.423279 2.522132 1.390388 3.393990 0.000000 7.225172 9.189433 3.733315 3.969976 4.163188 4.043563 6.735871 6.273433 5.617937 6.741150 8.086184 7.273804 4.251602 7.691878 2.525086 1.395412 3.219124 2.420765 0.000000 5.645622 7.321497 4.164665 4.473226 1.382409 5.439656 6.579795 5.583492 5.305415 7.077944 7.834554 6.065635 4.450991 6.130290 3.798691 2.399900 4.612967 1.392852 2.781230 0.000000 7.685223 9.542595 4.850208 4.900543 3.649265 5.213412 7.746719 7.108633 6.508878 7.916790 9.058618 7.917319 5.245181 8.195148 3.804383 2.407143 4.474616 2.787547 1.393516 2.401418 0.000000 7.002602 8.702719 5.033081 5.117022 2.373622 5.828411 7.686863 6.822925 6.382613 8.071665 8.953336 7.397610 5.334116 7.515191 4.312762 2.788009 5.061655 2.423702 2.421896 1.391643 1.394031 0.000000 4.576180 5.482738 4.920578 5.057049 1.391649 6.983104 6.278336 5.015120 5.032329 7.197143 7.254935 4.897912 4.828149 4.717332 5.231325 4.238762 6.135599 2.893527 5.005487 2.390410 4.728512 3.565227 0.000000 4.996318 5.449565 4.636723 4.217021 2.435683 7.215419 5.680689 4.609539 4.299939 6.744970 6.500665 4.515523 4.170051 4.671945 5.085438 4.268166 6.230719 3.131751 5.065246 2.926073 4.951304 3.996333 1.395188 0.000000 4.007083 4.700107 5.711340 6.120068 2.372597 7.656218 6.653509 5.239887 5.615531 7.625279 7.539854 4.796952 5.694856 4.257394 6.194372 5.335378 6.926086 3.948508 6.197908 3.547631 5.938219 4.731243 1.391194 2.426283 0.000000 4.881399 4.582355 5.209351 4.676443 3.691974 8.075961 5.455754 4.408899 4.209599 6.733668 5.986199 3.942618 4.530541 4.120173 5.948252 5.387702 7.094732 4.298466 6.305535 4.281778 6.305020 5.388642 2.402929 1.393343 2.789774 0.000000 3.879581 3.672997 6.186671 6.440707 3.652683 8.476700 6.464446 5.068804 5.546262 7.618131 7.101771 4.268525 5.962313 3.655669 6.920763 6.266912 7.715626 4.926661 7.245121 4.728557 7.103968 5.952366 2.403096 2.793318 1.394026 2.411265 0.000000 4.349443 3.593306 5.962923 5.807523 4.169814 8.670851 5.876207 4.655905 4.884983 7.185153 6.317509 3.804186 5.442497 3.573212 6.814698 6.293064 7.793895 5.075032 7.295836 5.028328 7.265396 6.230932 2.779797 2.421747 2.419656 1.395058 1.394292 0.000000 2.739862 4.456929 2.448730 3.959403 5.444047 4.740903 2.190511 1.082100 2.204494 2.685345 3.515698 2.168141 2.765799 2.711516 3.767730 4.409271 4.124524 3.999460 5.801184 5.179548 6.661144 6.409906 4.886158 4.752924 5.091286 4.812359 5.153588 5.017307 0.000000 5.045395 5.198060 3.279648 2.566394 5.876305 6.568973 2.217215 2.244899 1.082787 3.521510 2.668666 2.773994 2.120531 3.990965 4.478921 4.951012 5.584643 4.656107 6.105203 5.597242 6.866336 6.650250 5.042073 4.071354 5.640541 3.738561 5.402338 4.502998 3.103766 0.000000 4.962634 6.618722 2.406307 3.952009 7.109556 3.911416 2.183159 2.722178 2.856399 1.089182 3.488823 4.121237 2.919084 4.941345 3.460315 4.769034 3.467077 5.057834 5.970576 6.435287 7.171708 7.380554 6.812525 6.523271 7.280954 6.718553 7.460205 7.191375 2.395770 3.886344 0.000000 6.283682 7.347133 3.457888 4.054612 8.263600 5.264215 2.157382 3.462607 3.078089 1.094853 2.812292 4.734801 3.339935 5.830081 4.453203 5.814504 4.734030 6.215621 6.896984 7.561681 8.138210 8.436673 7.845516 7.270609 8.404379 7.286180 8.418819 7.880450 3.655581 3.802453 1.771589 0.000000 5.335698 6.444330 4.026548 5.185753 8.438797 5.532535 2.142676 3.096369 3.529677 1.094417 2.737678 4.134811 4.178481 4.995986 5.198103 6.459732 5.210468 6.598654 7.695166 7.933837 8.863948 8.978309 7.926227 7.551387 8.202960 7.445480 8.109991 7.734600 3.145355 4.339481 1.767360 1.769482 0.000000 5.492105 4.910608 4.965107 4.719830 7.907215 7.922198 2.188092 2.827812 2.699858 3.491631 1.091228 2.830646 4.096999 4.079064 6.331513 7.068040 7.133925 6.768921 8.302159 7.771989 9.149570 8.918202 6.919649 6.060950 7.160248 5.357769 6.575203 5.651226 3.868971 2.379141 4.345831 3.788013 3.771032 0.000000 5.474602 5.291198 5.233401 5.604581 8.777673 7.654896 2.154543 3.071696 3.461044 2.818682 1.094674 3.300081 4.753130 4.349756 6.620199 7.597500 7.083081 7.412709 8.888784 8.566232 9.875317 9.738523 7.899854 7.262505 8.028546 6.693879 7.520720 6.834207 3.831849 3.656002 3.793488 3.232088 2.579511 1.771356 0.000000 6.496056 6.453783 4.879371 4.662898 8.766085 7.501448 2.149199 3.506936 3.074579 2.737637 1.094122 4.109949 4.115798 5.379518 6.126179 7.164176 6.792647 7.202034 8.315625 8.367534 9.356540 9.385066 7.978142 7.128584 8.392090 6.672175 8.007072 7.151642 4.326111 3.091527 3.767140 2.572312 3.007735 1.764277 1.770377 0.000000 3.697764 2.790854 4.871158 5.058777 6.539130 7.774005 2.874270 2.199844 2.872588 4.294852 2.797718 1.083848 4.253311 2.056344 6.245933 6.623570 7.008921 5.923265 7.938083 6.729680 8.559018 8.029626 5.403718 4.800692 5.321608 3.965488 4.585930 3.836183 3.117706 2.668193 4.760720 5.012907 4.547385 2.211204 3.068630 3.800771 0.000000 6.786088 8.608442 2.082551 2.470350 5.690451 3.131890 4.779789 4.861994 4.001682 4.476508 6.078813 6.181506 2.584036 6.947024 1.093637 2.155616 2.084917 3.329642 2.697147 4.479271 4.047605 4.781829 5.975763 5.643264 7.040043 6.472498 7.719164 7.469658 4.525716 4.671514 3.804233 4.396419 5.472501 6.525312 6.869790 6.105631 6.762737 0.000000 3.937481 5.810858 2.433295 3.411002 2.660515 4.412130 4.567776 3.514903 3.474852 5.062046 5.892736 4.161637 2.862502 4.352277 2.731720 2.156316 3.531416 1.081455 3.405100 2.146986 3.868941 3.398947 2.659774 2.873477 3.473058 3.792018 4.267919 4.404743 3.034952 4.006427 4.453716 5.678960 5.852669 5.949065 6.536244 6.507444 4.948935 3.647516 0.000000 8.022911 10.029362 4.093883 4.258680 5.247181 3.936869 7.088758 6.830431 6.078161 6.909629 8.423298 7.955144 4.634078 8.468939 2.722967 2.155683 3.218512 3.402203 1.084318 3.865281 2.155909 3.404846 6.061160 6.032433 7.256392 7.220635 8.268361 8.256934 6.362612 6.602137 6.128887 6.921018 7.867428 8.730165 9.232102 8.531127 8.599936 2.535644 4.301248 0.000000 8.753330 10.605211 5.818257 5.735188 4.517775 5.893183 8.740059 8.162114 7.500309 8.858434 10.036879 8.987530 6.190877 9.275578 4.672475 3.390574 5.246834 3.871529 2.149056 3.383530 1.083984 2.146616 5.655985 5.868047 6.862957 7.226932 8.052507 8.215485 7.720501 7.827083 8.105204 9.009914 9.818432 10.132529 10.876245 10.278109 9.607668 4.759375 4.952912 2.481381 0.000000 7.649008 9.209616 6.077696 6.051659 2.581458 6.839922 8.629722 7.698988 7.288968 9.090316 9.850365 8.142436 6.312085 8.167366 5.395753 3.871220 6.119406 3.398169 3.410853 2.143086 2.166498 1.083495 3.831860 4.366824 4.899357 5.738982 6.151600 6.510236 7.316515 7.471085 8.420257 9.473645 9.987615 9.740466 10.637035 10.308421 8.736894 5.843227 4.282081 4.310128 2.493817 0.000000 5.744060 6.340744 4.379656 3.577828 2.687802 6.966662 5.727307 4.871995 4.236622 6.696588 6.582670 5.044966 3.814680 5.414812 4.635714 3.770535 5.911849 2.892621 4.405194 2.715416 4.312815 3.546292 2.155004 1.083130 3.405544 2.157570 3.876432 3.405968 5.024794 3.989498 6.455270 7.077759 7.605649 6.202124 7.450435 7.064757 5.297503 5.026743 2.927670 5.305053 5.175172 3.992014 0.000000 4.149802 5.178839 6.223351 6.891779 2.571053 7.740574 7.346934 5.888969 6.400846 8.193398 8.314267 5.485715 6.408272 4.773824 6.592024 5.673668 7.137431 4.298507 6.464123 3.791777 6.117928 4.876184 2.141577 3.400050 1.083741 3.873309 2.166285 3.409643 5.574721 6.545648 7.749698 9.023741 8.713365 8.011812 8.730746 9.196389 6.117335 7.512019 3.899660 7.529880 6.998688 4.952315 4.288564 0.000000 5.572748 4.981101 5.399771 4.467695 4.573013 8.479991 5.320415 4.528668 4.065283 6.673165 5.644189 4.104631 4.478353 4.554606 6.193103 5.777715 7.441921 4.873595 6.663675 4.972227 6.754453 5.980294 3.384165 2.143297 3.874292 1.084533 3.396519 2.155032 5.125006 3.350293 6.799722 7.101025 7.416159 4.912768 6.431847 6.215251 3.878495 6.560279 4.409646 7.486326 7.637684 6.367907 2.475909 4.957775 0.000000 3.915142 3.372444 6.992687 7.404847 4.515900 9.142462 7.043166 5.616857 6.298243 8.185023 7.598989 4.639930 6.836220 3.772068 7.781595 7.181224 8.464117 5.833129 8.187275 5.645580 8.042443 6.866086 3.383670 3.877175 2.145225 3.395956 1.083898 2.153702 5.675750 6.184326 8.051136 9.053101 8.558345 7.065031 7.884599 8.567844 4.941258 8.628852 5.120421 9.213460 8.988254 7.021586 4.960276 2.491225 4.296061 0.000000 4.713901 3.216545 6.637891 6.404809 5.253137 9.461668 6.056819 4.940043 5.233280 7.455828 6.245699 3.854625 6.014927 3.629339 7.613371 7.221994 8.591308 6.055532 8.267145 6.089364 8.295209 7.292793 3.863170 3.402715 3.400939 2.154247 2.152992 1.083420 5.454588 4.731094 7.603671 8.144967 7.916063 5.459004 6.680193 7.093759 3.629660 8.228745 5.322998 9.195281 9.247054 7.575321 4.301067 4.307224 2.485558 2.483401 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:2.3255,-.2654,2.2887;4.6326,-.8423,.5777;-1.3619,1.8743,.0781;-1.6119,1.6014,-2.1466;-1.6313,-3.1256,.2579;-3.3503,2.6809,2.6087;1.374,3.0884,-.6966;1.4846,1.7258,-.048;.5815,1.9113,-1.2759;.6702,4.1827,.0829;2.4987,3.61,-1.5714;2.6928,.8948,-.1571;-.8852,1.7823,-1.1922;3.1377,.0503,.7714;-2.7765,1.6798,.2561;-3.174,.2097,.1732;-3.0802,2.2476,1.5763;-2.2023,-.7755,.3078;-4.5074,-.132,-.0557;-2.5658,-2.1118,.1582;-4.861,-1.4765,-.1504;-3.8922,-2.4744,-.0558;-.3635,-2.9305,-.2819;-.1771,-2.3142,-1.5196;.7141,-3.4341,.4396;1.1147,-2.1961,-2.0281;2.0002,-3.3166,-.0853;2.2058,-2.6955,-1.3166;.9387,1.6329,.8816;.9525,1.534,-2.2205;-.0859,3.7954,.7647;.1894,4.889,-.6017;1.4075,4.7361,.6727;2.943,2.8372,-2.2009;3.2892,4.0423,-.9496;2.1191,4.397,-2.2299;3.2887,.9756,-1.0588;-3.328,2.2538,-.4938;-1.1685,-.516,.4906;-5.2583,.6424,-.1667;-5.8949,-1.7506,-.3266;-4.1475,-3.5221,-.161;-1.0256,-1.9273,-2.0705;.5367,-3.903,1.4004;1.2643,-1.7124,-2.9873;2.8426,-3.6988,.4796;3.2086,-2.5936,-1.7139; 0.1928850 0.1391275 0.1006542 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1279 RedAO= T EigKep= 1.01D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.69D-07 NBFU= 1274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1433 1433 1433 1433 1433 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97682284146 -2051.05998506706 -0.083162225602 -2051.05966852336 0.000316543702 -2051.06051840408 -0.000849880720 -2051.06056212586 -0.000043721784 -2051.06056700889 -0.000004883028 -2051.06056801311 -0.000001004221 -2051.06056809539 -0.000000082285 -2051.06056811143 -0.000000016035 -2051.06056811195 -0.000000000518 -2051.06056811176 0.000000000186 -2051.06056811197 -0.000000000212 -2051.06056811 12 2.043614868121e+03 -1.072783011654e+04 3.678545089779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.17325 1.17460 1.17910 1.18182 1.18601 1.18973 1.19254 1.19829 1.20468 1.20513 1.20940 1.21382 1.21653 1.22217 1.22260 1.22566 1.22742 1.23223 1.23676 1.24011 1.24171 1.24738 1.25230 1.25361 1.25447 1.26290 1.26826 1.27047 1.27316 1.27465 1.27773 1.27982 1.28259 1.28385 1.28962 1.29554 1.29895 1.30173 1.30499 1.31216 1.31623 1.32071 1.32310 1.32870 1.33303 1.33600 1.33806 1.34041 1.34265 1.34615 1.35068 1.35408 1.35639 1.36169 1.37060 1.37281 1.37345 1.37496 1.38399 1.39030 1.39278 1.39392 1.39560 1.39885 1.40093 1.40432 1.40508 1.41065 1.41659 1.41963 1.42549 1.42937 1.43395 1.43494 1.44021 1.44138 1.44209 1.44488 1.45077 1.45123 1.45669 1.46216 1.46890 1.47559 1.47907 1.48282 1.48408 1.48925 1.49320 1.49775 1.49968 1.50850 1.51477 1.51861 1.52519 1.53034 1.53295 1.53388 1.54676 1.54979 1.55446 1.55700 1.56817 1.57197 1.57576 1.58135 1.58301 1.58801 1.59378 1.59575 1.60587 1.60684 1.61500 1.61835 1.62054 1.63322 1.64251 1.64820 1.65327 1.65674 1.65954 1.66445 1.67220 1.67865 1.68413 1.68718 1.69794 1.70135 1.70617 1.71370 1.72255 1.72425 1.72446 1.73520 1.74467 1.75395 1.75562 1.76161 1.76951 1.77888 1.78828 1.79400 1.80272 1.80896 1.81553 1.82523 1.82830 1.83357 1.83808 1.84508 1.85267 1.85827 1.86201 1.86614 1.87247 1.87686 1.88381 1.89027 1.89606 1.90576 1.91094 1.92430 1.92582 1.93420 1.94068 1.94663 1.95851 1.96403 1.96623 1.98014 1.99192 1.99740 2.00191 2.00477 2.01612 2.01753 2.02764 2.03961 2.04219 2.04809 2.05555 2.05979 2.06490 2.07325 2.07847 2.08118 2.08359 2.09447 2.09567 2.09972 2.10431 2.11280 2.11692 2.12436 2.12765 2.13378 2.15073 2.15348 2.15699 2.16441 2.16746 2.17946 2.18593 2.18989 2.19441 2.20553 2.20976 2.22040 2.22796 2.23176 2.24863 2.25608 2.26462 2.27100 2.28456 2.28886 2.29546 2.30535 2.31562 2.32277 2.32920 2.33926 2.34980 2.36479 2.37890 2.38521 2.39264 2.39880 2.40663 2.41115 2.41730 2.42111 2.42438 2.42944 2.43624 2.43961 2.44179 2.45107 2.45931 2.46799 2.47749 2.48474 2.48986 2.49442 2.49948 2.51420 2.52191 2.54030 2.54760 2.55238 2.55412 2.57072 2.59322 2.60523 2.62329 2.63626 2.64900 2.65318 2.66149 2.67618 2.67652 2.68761 2.69826 2.72049 2.74027 2.75139 2.75928 2.76942 2.77219 2.79062 2.79741 2.80592 2.81317 2.81449 2.82226 2.83155 2.84180 2.84280 2.84495 2.84902 2.85341 2.86328 2.86823 2.87209 2.87581 2.88463 2.88590 2.89382 2.89564 2.90185 2.90754 2.91425 2.91953 2.92293 2.92514 2.93158 2.93858 2.94442 2.94883 2.95121 2.96059 2.96592 2.97165 2.97598 2.98239 2.98445 2.99499 3.00152 3.00657 3.00769 3.01317 3.01626 3.02814 3.02981 3.04005 3.04597 3.05306 3.05630 3.06183 3.06533 3.06748 3.07718 3.08112 3.08739 3.09636 3.10290 3.10657 3.11770 3.11833 3.12679 3.13390 3.13848 3.15463 3.16108 3.16652 3.17945 3.18304 3.18979 3.19603 3.20327 3.20690 3.21545 3.22420 3.22632 3.22967 3.23792 3.24278 3.24649 3.25221 3.25541 3.27103 3.27537 3.27856 3.28760 3.28849 3.29261 3.29706 3.30024 3.30706 3.31506 3.31680 3.31932 3.32898 3.33274 3.33698 3.34002 3.35592 3.36009 3.36482 3.37411 3.37981 3.38717 3.39232 3.39339 3.40781 3.41159 3.41616 3.42127 3.42930 3.43847 3.44133 3.44648 3.45020 3.46365 3.47180 3.47370 3.48875 3.50086 3.51057 3.51854 3.52313 3.52618 3.53650 3.54475 3.54846 3.55528 3.55790 3.56368 3.57085 3.57983 3.58914 3.59535 3.59951 3.60545 3.61130 3.62297 3.62674 3.62923 3.63753 3.64798 3.65093 3.66253 3.66403 3.66667 3.66812 3.68777 3.69316 3.69484 3.70255 3.70549 3.71025 3.72813 3.73258 3.73901 3.74539 3.75666 3.76364 3.77068 3.77477 3.77990 3.78452 3.80479 3.81005 3.81676 3.81982 3.82684 3.83689 3.84232 3.84615 3.84771 3.86212 3.87049 3.89324 3.89846 3.91254 3.92397 3.93361 3.94546 3.95182 3.98735 3.98817 4.00432 4.01351 4.02038 4.03279 4.03925 4.06417 4.06867 4.08913 4.10227 4.12070 4.13864 4.16478 4.18407 4.19177 4.19676 4.20618 4.21238 4.21946 4.22978 4.24310 4.24513 4.25829 4.26578 4.27692 4.28164 4.28997 4.29941 4.30804 4.31739 4.32557 4.33230 4.33702 4.34109 4.34793 4.35412 4.35893 4.36388 4.36914 4.37605 4.37734 4.38426 4.38797 4.39161 4.39761 4.40247 4.40822 4.41173 4.41422 4.42199 4.43655 4.44282 4.45537 4.46372 4.46603 4.47456 4.48443 4.48639 4.49280 4.50751 4.51234 4.52295 4.52871 4.54125 4.54532 4.54795 4.55066 4.55974 4.56790 4.57060 4.58402 4.59377 4.59653 4.59890 4.60657 4.61375 4.62690 4.63484 4.64606 4.65459 4.66077 4.69118 4.70711 4.71212 4.73928 4.75380 4.75921 4.77107 4.78544 4.79449 4.80115 4.80923 4.83566 4.84373 4.85726 4.87667 4.88283 4.89026 4.90669 4.95161 4.96515 4.98788 4.99897 5.00364 5.02248 5.08911 5.09291 5.12968 5.16585 5.17931 5.19536 5.20219 5.21061 5.21976 5.23508 5.24053 5.25494 5.26273 5.28697 5.30266 5.30830 5.31170 5.32985 5.35031 5.35563 5.37451 5.39191 5.44426 5.47517 5.48394 5.49450 5.51155 5.52936 5.56474 5.56499 5.57703 5.58772 5.62470 5.64751 5.65438 5.67230 5.69538 5.71584 5.72065 5.75186 5.75483 5.78245 5.79237 5.79518 5.80441 5.81033 5.83371 5.85372 5.86677 5.87162 5.88844 5.90478 5.93573 5.94006 5.94944 5.95992 5.98165 5.98435 5.99916 6.00726 6.01974 6.03293 6.10861 6.14754 6.20753 6.21976 6.29100 6.34824 6.48511 6.54688 6.61675 6.65779 6.69385 6.78071 6.83759 6.91948 7.04238 7.07050 7.09134 7.10287 7.11498 7.12630 7.13603 7.14868 7.16930 7.19090 7.19528 7.19838 7.20416 7.22704 7.23379 7.24139 7.25156 7.25630 7.26453 7.28081 7.29507 7.30276 7.31263 7.31744 7.32525 7.32921 7.34348 7.35577 7.35943 7.36237 7.37105 7.38521 7.41133 7.42804 7.43615 7.44666 7.45497 7.46109 7.47079 7.47444 7.48119 7.49200 7.50001 7.50400 7.51922 7.54621 7.56685 7.57008 7.59195 7.60815 7.63278 7.63396 7.64237 7.65334 7.66109 7.68260 7.69134 7.70496 7.71014 7.72018 7.74697 7.77819 7.81369 7.83779 7.86905 7.87429 7.91305 7.91448 7.92483 7.95226 7.95883 7.96118 7.96374 7.97596 7.98115 7.98727 8.01689 8.02465 8.03780 8.05143 8.06539 8.11282 8.11879 8.12298 8.13076 8.17051 8.19935 8.22207 8.25929 8.27319 8.28662 8.30243 8.31255 8.31832 8.34857 8.36327 8.41794 8.46116 8.46685 8.49367 8.51953 8.59415 8.60628 8.63249 8.71273 8.72263 8.74304 8.87540 9.03621 9.38496 9.40295 10.06224 10.08436 10.19836 10.20156 10.89067 10.90040 11.18111 14.42595 14.46029 14.48157 14.48421 14.49014 14.50097 14.58806 14.62725 14.69057 14.81059 14.97757 15.07048 15.11237 15.12077 15.24601 23.99188 24.08593 24.09933 24.33794 24.45100 24.58172 24.61243 24.65940 24.75598 24.96834 24.97823 24.98496 24.99171 25.16039 25.25596 25.38681 25.39703 25.41069 25.41832 25.71843 25.80665 25.81363 26.22353 26.29611 26.66818 26.70960 27.93083 28.39231 37.01863 50.26023 50.29767 50.50854 216.08245 216.11892 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 -0.908966 -0.701044 -0.384527 -0.788203 -0.852254 -1.158992 0.280330 0.127141 0.000354 -0.471491 -0.472465 0.193000 0.440298 0.773557 1.048857 0.966514 0.689201 -0.661761 -0.739335 0.406967 -0.121034 -0.410059 0.548976 -0.363406 -0.158134 0.021343 -0.188880 -0.236851 0.168128 0.154043 0.181855 0.158988 0.153018 0.167421 0.160161 0.154054 0.175126 0.196573 0.213446 0.161590 0.155357 0.162044 0.161471 0.161736 0.149249 0.147349 0.139255 -0.00000 2.0936 1.5634 -4.3037 5.0348 -169.6746 -176.7533 -194.7607 12.9174 2.4550 -11.8090 10.7216 3.6429 -14.3645 12.9174 2.4550 -11.8090 -59.1251 45.8300 -25.9142 44.5964 -35.0135 -74.8488 78.4026 -40.4933 -21.9662 17.6583 -7378.9723 -5605.2728 -1883.2462 151.6979 175.5933 129.5264 -237.1216 107.3002 -124.5368 -2162.9778 -1824.3682 -1339.5158 -125.4338 150.7256 140.6078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Single Point Cypermethrin-zeta CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0605681 RMSD=5.420e-09 Dipole=-0.7039479,0.8606877,1.6393448 Quadrupole=3.2973265,7.8793365,-11.1766631,-9.777497,4.5419612,7.067229 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.3153302291 0.2383241392 -2.34328837 0 -4.7331687641 0.2719603493 -0.6892726788 0 1.7056808157 1.595486019 -0.0958605709 0 1.8346887222 1.3752848484 2.1450138956 0 0.845407434 -3.3403866925 -0.0708659927 0 3.8844637765 1.8194695284 -2.5880733428 0 -0.7037091416 3.4260317974 0.538732693 0 -1.1031633561 2.0948249329 -0.0593513146 0 -0.2110168059 2.1289890822 1.1898196901 0 0.2469849052 4.2979849327 -0.25894874 0 -1.7024682069 4.2259369711 1.3544014841 0 -2.4698554455 1.5616612503 0.0415768514 0 1.190473132 1.6707255283 1.1604010633 0 -3.0713348476 0.7969938275 -0.8675671084 0 3.0438922098 1.0809384484 -0.2186561049 0 3.0977532085 -0.4354928516 -0.0650887246 0 3.4991456102 1.5053154958 -1.5491187227 0 1.9324061228 -1.1829326181 -0.1934582491 0 4.3139823469 -1.0566158332 0.2215617939 0 1.9817299292 -2.5583957484 0.0203282115 0 4.3530403206 -2.440476872 0.3805895671 0 3.186773094 -3.1990285841 0.2925995019 0 -0.3582748212 -2.841633336 0.4180917994 0 -0.4304241481 -2.1433619245 1.6238125176 0 -1.5041886745 -3.1232479483 -0.3187896194 0 -1.674137935 -1.7155903201 2.0838039365 0 -2.742811482 -2.6965441165 0.1577027125 0 -2.8324288504 -1.9896971422 1.3561960696 0 -0.5702233932 1.8396319267 -0.9658785171 0 -0.679953822 1.8879853759 2.1355701949 0 0.9123149501 3.7204194409 -0.8993165413 0 0.8581253525 4.9090099302 0.4132553787 0 -0.3323384884 4.9751594336 -0.8942183391 0 -2.3243361856 3.6018929285 1.9983179364 0 -2.3600906513 4.7955439041 0.6900285391 0 -1.1709947028 4.9369799314 1.9939767547 0 -3.0535267387 1.8150708616 0.9189803056 0 3.6926040911 1.5502238696 0.5263173986 0 0.9883600248 -0.7068605019 -0.420786273 0 5.2172141967 -0.4660655356 0.3272383892 0 5.2940169671 -2.9310058457 0.6018713889 0 3.1967363184 -4.2713872273 0.4472228274 0 0.4700742753 -1.9318124104 2.1873020533 0 -1.4142502333 -3.6632830238 -1.2540803623 0 -1.7336260002 -1.1674989412 3.0177567331 0 -3.6359545306 -2.9055926681 -0.419730421 0 -3.7955681835 -1.6475056993 1.7154557257