Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cypermethrin-beta CONF14 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8184,-.0821,1.5372;-4.697,.4557,-1.1559;1.9038,-1.7223,-.4046;.8918,-1.9381,1.5874;1.9302,3.3887,.2499;4.9343,-3.0687,-.544;-1.3027,-3.3855,-.14;-1.7131,-1.9776,.1706;-.3478,-2.2475,-.4358;-1.0519,-4.3191,1.0189;-1.8803,-4.0892,-1.3453;-2.7005,-1.2376,-.6233;.8451,-1.9706,.3886;-3.6151,-.4099,-.1334;3.13,-1.3373,.2101;3.451,.0877,-.1777;4.1416,-2.3031,-.2207;2.5533,1.0686,.2297;4.5728,.4304,-.9161;2.7687,2.3897,-.1308;4.7935,1.7618,-1.2429;3.8949,2.7421,-.8654;.5772,3.1825,.237;-.1565,3.7,1.2933;-.0583,2.535,-.8156;-1.5374,3.5723,1.2916;-1.4384,2.4058,-.7983;-2.1839,2.9229,.2512;-1.6846,-1.7243,1.224;-.2248,-2.0106,-1.4865;-.3149,-5.0775,.749;-1.9777,-4.8357,1.2759;-.6978,-3.8087,1.9106;-1.999,-3.4377,-2.2104;-2.8598,-4.5073,-1.1089;-1.2309,-4.9115,-1.6483;-2.6821,-1.3519,-1.7001;3.0418,-1.4136,1.2986;1.6894,.8107,.8312;5.2769,-.3253,-1.238;5.6701,2.0331,-1.8156;4.0554,3.7784,-1.1316;.355,4.2031,2.1032;.5154,2.1422,-1.6454;-2.1091,3.9794,2.1149;-1.9372,1.9055,-1.6177;-3.2602,2.8215,.2544; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491450/Gau-2462834.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491450/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cypermethrin-beta CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7145 1.722 1.346 1.4247 1.2002 1.3587 1.3687 1.1485 1.499 1.5147 1.5091 1.5105 1.5181 1.4672 1.0839 1.4762 1.0841 1.0914 1.091 1.0868 1.0895 1.0909 1.0907 1.3273 1.083 1.5113 1.4635 1.0948 1.3907 1.386 1.3863 1.0838 1.3886 1.0818 1.39 1.3824 1.0816 1.0819 1.3863 1.3897 1.3868 1.082 1.3863 1.0826 1.3864 1.0819 1.3873 1.0819 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 118.2012 119.7776 117.8667 119.8779 120.6623 115.8011 112.8375 123.0818 114.4335 118.6049 113.9611 115.199 122.7699 115.1516 118.0562 116.7658 114.1129 110.6238 109.441 113.1868 107.5902 108.0109 107.7971 113.3732 110.4294 110.1942 107.663 107.1654 107.8017 125.3466 118.2532 116.3901 123.5755 109.9451 126.4646 114.0803 124.096 121.8169 109.0823 106.8338 109.9277 113.5709 109.7576 107.5967 116.9183 122.8062 120.2724 119.713 120.618 119.6682 119.4174 120.8315 119.751 122.137 117.4936 120.3301 120.8165 119.6041 119.5699 119.4194 119.5425 121.0381 117.3731 121.962 120.6029 119.4493 119.5823 120.967 119.2879 120.4891 120.2211 120.5598 119.3797 120.0594 120.645 119.5098 119.8419 119.452 120.4 120.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 -1 -2 179.6016 estimate D2E/DX2|estimate D2E/DX2 179.2423 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 -3.1305 175.5513 -113.9255 122.9305 6.4651 -40.494 141.7794 139.5138 -43.3362 -142.0629 6.5961 2.0415 150.7006 -1.252 145.7823 -143.2305 3.8038 -151.0696 90.5541 -29.6971 -80.5978 161.0259 40.7748 62.4089 -55.9674 -176.2185 38.3056 -82.6055 158.4073 -31.0098 -151.9209 89.0919 -175.9168 63.1721 -55.8151 132.7759 -9.1593 -7.8521 -149.7873 141.5294 -39.6725 -147.0726 31.7255 -6.9131 171.885 135.6181 -45.7476 -154.6297 24.0047 -11.7233 166.9111 -1.1542 177.8386 -179.9723 -0.9796 62.6919 -116.6628 -178.2789 2.3664 -57.8032 122.8421 -177.9529 2.3849 1.4191 -178.2431 179.461 -0.6441 0.1273 -179.9778 -179.4082 -1.7447 0.2572 177.9207 -1.3741 179.7517 178.7299 -0.1443 178.2871 -1.6324 0.5174 -179.402 1.0533 -179.0285 179.9279 -0.1538 176.9203 -2.6644 -0.2705 -179.8553 -177.2935 2.1941 -0.234 179.2536 0.5883 -179.795 -179.8329 -0.2161 0.4298 179.7736 -179.0591 0.2847 -0.396 179.7633 179.9899 0.1492 -0.1181 179.7231 -179.4597 0.3814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2876.5660563689 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= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 6.67D-07 NBFU= 744 Berny optimization. local minimum Step number 18 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00274 0.00529 0.00697 0.00845 0.01597 0.01665 0.01905 0.01976 0.02025 0.02114 0.02227 0.02243 0.02247 0.02249 0.02254 0.02257 0.02263 0.02264 0.02266 0.02267 0.02268 0.02269 0.02274 0.02282 0.02292 0.02329 0.02422 0.02668 0.02774 0.03087 0.04096 0.04113 0.04533 0.04585 0.05538 0.05601 0.05852 0.05921 0.06197 0.06968 0.07550 0.07934 0.08831 0.09445 0.10566 0.11416 0.12537 0.13132 0.15599 0.15920 0.15983 0.15995 0.15998 0.16000 0.16001 0.16001 0.16001 0.16004 0.16014 0.16015 0.16019 0.16038 0.16059 0.16115 0.16437 0.18460 0.18962 0.20665 0.21948 0.22033 0.22067 0.22678 0.22785 0.23394 0.23487 0.23557 0.24295 0.24644 0.24824 0.25219 0.25386 0.26060 0.26826 0.27819 0.29103 0.30454 0.31231 0.31469 0.32022 0.33245 0.34052 0.34395 0.34658 0.34703 0.34710 0.34778 0.34887 0.35220 0.35462 0.35519 0.35528 0.35604 0.35665 0.35707 0.35757 0.35762 0.35775 0.35800 0.35820 0.35869 0.36011 0.36253 0.36398 0.38927 0.42389 0.42893 0.43412 0.43463 0.44938 0.47008 0.47639 0.47787 0.47893 0.47920 0.48112 0.48724 0.50046 0.52216 0.54692 0.55392 0.62818 1.06285 1.36097 2.83796 -1.14877015e-07 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 3.29274 3.30532 2.57992 2.74641 2.28292 2.60013 2.62261 2.17655 2.85873 2.89308 2.86667 2.86849 2.89269 2.78181 2.04764 2.79285 2.04626 2.06827 2.06724 2.05828 2.06226 2.06749 2.06649 2.51757 2.04823 2.87041 2.76849 2.06743 2.64029 2.63287 2.62877 2.04614 2.63857 2.04654 2.63742 2.62598 2.04787 2.04636 2.62842 2.63638 2.63449 2.04664 2.63172 2.04691 2.63349 2.04840 2.63550 2.04773 2.04564 2.04029 2.08655 2.05085 2.08970 2.09517 2.02230 1.98130 2.15532 1.99004 2.07718 1.97532 2.01296 2.13133 2.01774 2.05449 2.05169 1.98982 1.92608 1.90959 1.95987 1.88323 1.89010 1.89310 1.97090 1.92058 1.92030 1.88321 1.88108 1.88525 2.18654 2.06628 2.03024 2.15505 1.91978 2.20822 1.99118 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0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00006 -0.00002 -0.00004 0.00001 0.00003 -0.00005 -0.00003 0.00006 -0.00005 0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00028 0.00027 0.00022 -0.00026 -0.00015 -0.00023 0.00046 0.00039 -0.00041 -0.00038 0.00024 0.00005 0.00019 -0.00000 0.00011 0.00004 0.00005 -0.00002 -0.00022 -0.00021 -0.00023 -0.00024 -0.00023 -0.00024 -0.00018 -0.00018 -0.00019 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 0.00016 0.00011 -0.00003 -0.00008 -0.00023 0.00009 -0.00022 0.00010 -0.00002 0.00029 -0.00014 -0.00019 -0.00012 -0.00017 -0.00006 -0.00011 0.00035 0.00048 0.00004 0.00016 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0.00047 -0.00011 0.00006 -0.00013 0.00004 -0.00043 -0.00054 -0.00040 -0.00051 -0.00037 -0.00048 -0.00016 -0.00017 -0.00006 -0.00007 0.00013 0.00015 0.00002 0.00004 0.00002 0.00006 0.00003 0.00007 0.00002 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00001 3.29269 3.30530 2.57998 2.74646 2.28289 2.60008 2.62259 2.17656 2.85865 2.89304 2.86663 2.86853 2.89282 2.78183 2.04764 2.79284 2.04625 2.06826 2.06724 2.05829 2.06227 2.06749 2.06649 2.51758 2.04823 2.87035 2.76850 2.06743 2.64031 2.63284 2.62876 2.04614 2.63860 2.04654 2.63746 2.62594 2.04787 2.04637 2.62843 2.63636 2.63447 2.04664 2.63173 2.04691 2.63350 2.04840 2.63549 2.04773 2.04564 2.04031 2.08660 2.05088 2.08959 2.09524 2.02226 1.98130 2.15538 1.99007 2.07716 1.97529 2.01294 2.13137 2.01778 2.05445 2.05168 1.98982 1.92608 1.90958 1.95986 1.88324 1.89011 1.89309 1.97089 1.92057 1.92034 1.88321 1.88108 1.88525 2.18653 2.06628 2.03025 2.15510 1.91972 2.20824 1.99121 2.16536 2.12651 1.91082 1.86775 1.88195 1.99445 1.91789 1.88728 2.03805 2.14469 2.10041 2.08650 2.10643 2.09021 2.08377 2.10283 2.09658 2.13285 2.04442 2.10484 2.10764 2.08792 2.08749 2.08255 2.07584 2.12478 2.04714 2.12295 2.11130 2.08206 2.07715 2.12397 2.07962 2.09162 2.11194 2.10190 2.08557 2.09571 2.10340 2.08887 2.09089 2.08807 2.10003 2.09508 3.14820 3.12703 -0.05088 3.07419 -1.85708 2.25576 0.22903 -0.64170 2.54973 2.38608 -0.81929 -2.48312 0.11645 0.04112 2.64069 -0.02060 2.53584 -2.50687 0.04957 -2.68154 1.53206 -0.57092 -1.46020 2.75340 0.65042 1.04034 -1.02925 -3.13223 0.64667 -1.45871 2.74916 -0.56065 -2.66603 1.54184 -3.08927 1.08854 -0.98677 2.32197 -0.16359 -0.12712 -2.61268 2.33067 -0.82873 -2.69733 0.42646 -0.26253 2.86127 2.32230 -0.83644 -2.75067 0.37378 -0.24263 2.88182 -0.02982 3.09542 3.12924 -0.02870 1.05684 -2.07560 -3.13193 0.01881 -1.00701 2.14373 -3.10525 0.02588 0.02744 -3.12462 3.13484 -0.00593 0.00271 -3.13806 -3.12784 -0.03777 0.02412 3.11418 -0.02313 3.13686 3.11765 -0.00555 3.11028 -0.03677 0.01767 -3.12937 0.01303 -3.12295 3.13623 0.00025 3.07723 -0.06095 -0.00104 -3.13922 -3.07985 0.05957 -0.00436 3.13506 0.00447 3.14076 -3.14063 -0.00434 0.00639 3.13889 -3.13300 -0.00051 -0.00247 3.13646 -3.13873 0.00020 -0.00303 3.14122 -3.13552 0.00873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.001792 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.331848e-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 1.7424 1.7491 1.3652 1.4533 1.2081 1.3759 1.3878 1.1518 1.5128 1.531 1.517 1.5179 1.5307 1.4721 1.0836 1.4779 1.0828 1.0945 1.0939 1.0892 1.0913 1.0941 1.0935 1.3322 1.0839 1.519 1.465 1.094 1.3972 1.3933 1.3911 1.0828 1.3963 1.083 1.3957 1.3896 1.0837 1.0829 1.3909 1.3951 1.3941 1.083 1.3926 1.0832 1.3936 1.084 1.3946 1.0836 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8999 119.5504 117.5048 119.7308 120.0446 115.8694 113.52 123.491 114.0208 119.0138 113.1775 115.3339 122.1164 115.6079 117.7134 117.5533 114.0083 110.3562 109.4114 112.2923 107.901 108.2948 108.4668 112.9241 110.0413 110.0253 107.9002 107.7782 108.0169 125.2798 118.389 116.3239 123.4755 109.9954 126.5216 114.0864 124.0663 121.8413 109.4839 107.0128 107.8302 114.2719 109.8867 108.1331 116.7725 122.8817 120.3437 119.5471 120.6919 119.7583 119.392 120.4824 120.1256 122.1976 117.1404 120.5997 120.7586 119.6294 119.6036 119.3206 118.9383 121.7403 117.2908 121.6379 120.9685 119.2935 119.0121 121.694 119.1535 119.8409 121.0054 120.4302 119.4937 120.0753 120.5163 119.6826 119.7991 119.6368 120.3228 120.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 -1 180.3804 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -2.9325 176.125 -106.3584 129.2916 13.1683 -36.8127 146.0447 136.7539 -46.8999 -142.2739 6.6634 2.3614 151.2987 -1.1723 145.2934 -143.6227 2.843 -153.6111 87.8112 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0566210107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.1941228 0.1190420 0.0824426 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= 758 758 758 758 758 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= 1.02D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.30D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 8.52120595e-01 -3.14617744e-01 -5.20830208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001725907 0.002674327 0.014522480 -0.008880296 0.006918068 -0.009014736 -0.001229469 -0.000653587 -0.013037689 -0.000101764 0.000103374 0.014515123 0.004476179 0.011135784 0.003581154 0.005456643 -0.004989515 -0.002396425 -0.001517648 -0.006719100 0.000055489 -0.006864402 0.005184450 0.004310937 0.007393165 0.002898173 -0.005394738 0.000706635 -0.002202823 0.003869008 -0.001272645 -0.001478956 -0.004099455 0.003181030 -0.002431129 -0.003359299 -0.010075867 -0.001943242 -0.003329295 0.004387075 -0.003314980 -0.002560748 0.011628133 0.000681364 0.004064770 -0.000089336 -0.000596997 0.001304285 -0.002045263 0.001925036 0.002890078 -0.003794171 -0.001539967 0.004340639 0.004411575 -0.003382688 -0.002154685 0.004374608 -0.004744474 -0.003449549 0.004212858 0.001186430 -0.002842190 0.001878110 0.005183630 -0.001080878 -0.006594322 -0.001553669 0.001199753 0.001427012 0.003015154 0.004045426 0.001845709 -0.001976651 -0.005035518 -0.002845623 0.001956717 0.004185746 -0.002605514 -0.002433335 -0.004018687 -0.005578966 -0.000480769 -0.000249603 0.001186847 -0.000196327 -0.000358848 0.000978326 0.000225386 0.000933235 0.001461288 -0.001359196 -0.000784375 -0.002037121 -0.000941599 0.000116431 0.001384748 0.002125518 0.000522651 -0.000059295 0.001218968 -0.000746008 -0.001879260 -0.000736886 0.000853564 0.001386858 -0.001582620 -0.000078849 0.000023535 -0.000101619 -0.000378594 -0.002542882 -0.000683303 -0.000410469 -0.000452241 -0.000085097 -0.000857241 0.000082752 -0.001082234 0.000011381 0.001288622 0.000404539 -0.000824825 -0.001127295 0.001102976 0.000343781 0.001593273 0.000088632 0.000065452 0.001367203 -0.000076790 0.000415761 -0.000856821 0.000524843 0.001232294 -0.000771356 -0.000808443 -0.000968156 -0.001184721 -0.000457373 0.000051422 0.014522480 0.003850299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94676605784 -2050.94678126949 -0.000015211646 -2050.94678112862 0.000000140872 -2050.94678147951 -0.000000350889 -2050.94678149941 -0.000000019905 -2050.94678150301 -0.000000003598 -2050.94678150349 -0.000000000478 -2050.94678150385 -0.000000000361 -2050.94678150379 0.000000000057 -2050.94678150375 0.000000000040 -2050.94678150403 -0.000000000279 -2050.94678150 11 2.044049151288e+03 -1.055433326542e+04 3.591390791583e+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) PT217235.200S 2024-09-20T20:48:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.139244 0.205067 0.311641 -0.190307 0.048074 -0.242331 0.338214 0.353858 0.154368 -0.527447 -0.458040 -1.306487 -0.885604 0.388520 0.405611 0.576401 -0.630529 1.092899 -0.434164 -0.875295 -0.376334 -0.256031 -0.903087 0.089975 0.272899 -0.415540 0.229827 0.025494 0.182284 0.159692 0.151580 0.148112 0.166824 0.123798 0.156006 0.158340 0.146502 0.250763 0.163816 0.148037 0.135040 0.131416 0.128572 0.134056 0.130205 0.118777 0.135281 -0.00000 -101.58142 -101.58086 -19.19906 -19.17642 -19.13916 -14.33410 -10.33176 -10.30119 -10.29765 -10.25686 -10.24808 -10.22858 -10.22789 -10.21800 -10.21774 -10.21670 -10.21654 -10.19738 -10.19597 -10.19354 -10.19287 -10.18855 -10.18784 -10.18766 -10.18686 -10.18502 -10.18116 -10.17761 -9.49592 -9.49546 -7.26082 -7.26034 -7.25053 -7.25028 -7.25007 -7.24981 -1.13796 -1.09653 -1.05434 -0.93626 -0.93278 -0.91215 -0.88891 -0.86878 -0.85341 -0.82490 -0.78910 -0.78040 -0.76794 -0.76356 -0.75332 -0.73897 -0.71517 -0.68471 -0.65609 -0.63528 -0.62561 -0.61480 -0.60895 -0.58835 -0.57850 -0.57142 -0.54265 -0.53484 -0.53020 -0.51054 -0.50529 -0.50180 -0.49900 -0.49343 -0.48650 -0.47528 -0.47374 -0.45987 -0.45769 -0.45552 -0.44247 -0.44030 -0.42934 -0.42469 -0.42399 -0.41978 -0.41382 -0.40841 -0.40351 -0.39891 -0.39360 -0.38711 -0.38532 -0.37973 -0.37592 -0.37303 -0.36586 -0.35953 -0.35807 -0.35574 -0.34770 -0.34339 -0.34167 -0.33585 -0.33110 -0.31755 -0.30773 -0.27933 -0.27115 -0.26913 -0.25894 -0.23988 -0.05223 -0.04386 -0.03290 -0.02709 -0.02533 -0.02245 -0.01329 -0.01242 -0.00074 0.00229 0.00473 0.00874 0.01102 0.01180 0.01637 0.02171 0.02396 0.02919 0.03406 0.03616 0.04039 0.04258 0.04529 0.04906 0.04970 0.05265 0.05793 0.06253 0.06755 0.06998 0.07109 0.07424 0.07881 0.08189 0.08315 0.08669 0.09052 0.09417 0.09557 0.09755 0.10274 0.10308 0.10627 0.10772 0.11060 0.11156 0.11523 0.11811 0.12128 0.12232 0.12539 0.12836 0.12920 0.12945 0.13558 0.13641 0.13727 0.14209 0.14531 0.14575 0.14898 0.15174 0.15324 0.15646 0.15866 0.16001 0.16152 0.16468 0.16582 0.17182 0.17305 0.17754 0.17791 0.17845 0.18181 0.18554 0.19074 0.19148 0.19414 0.19629 0.19933 0.20094 0.20253 0.20398 0.20829 0.21097 0.21343 0.21505 0.21592 0.22014 0.22082 0.22464 0.22565 0.23018 0.23135 0.23236 0.23470 0.23635 0.23738 0.23768 0.24036 0.24204 0.24507 0.24915 0.25035 0.25133 0.25404 0.25754 0.25902 0.26350 0.26415 0.26694 0.26816 0.26912 0.27476 0.27706 0.27772 0.27930 0.28011 0.28116 0.28414 0.28640 0.28964 0.29854 0.29895 0.30269 0.30345 0.30535 0.30957 0.31087 0.31330 0.31766 0.32109 0.32727 0.32961 0.33295 0.33513 0.33586 0.34284 0.34370 0.34704 0.34931 0.35033 0.35596 0.35954 0.36644 0.36876 0.37115 0.37649 0.38167 0.38443 0.38659 0.39252 0.39905 0.40159 0.41029 0.41556 0.41945 0.42916 0.43571 0.44563 0.45092 0.45451 0.46009 0.46464 0.46934 0.48120 0.48642 0.49040 0.49221 0.49857 0.50267 0.50438 0.51230 0.51880 0.52419 0.52799 0.53132 0.54196 0.54387 0.54874 0.55535 0.55744 0.55908 0.56325 0.56596 0.57319 0.57805 0.58404 0.58554 0.59100 0.60191 0.60428 0.60671 0.61194 0.61579 0.61928 0.62244 0.62673 0.62792 0.63481 0.64383 0.64598 0.65247 0.65513 0.65651 0.66300 0.66760 0.66943 0.67262 0.67572 0.67933 0.68333 0.68549 0.68760 0.69473 0.69715 0.69821 0.70235 0.70716 0.71168 0.71636 0.72014 0.72086 0.73157 0.73696 0.74045 0.74454 0.74963 0.75211 0.75728 0.76039 0.76753 0.76788 0.77010 0.77287 0.77832 0.78268 0.78374 0.78897 0.79287 0.80782 0.80955 0.81749 0.81865 0.83144 0.83535 0.83725 0.84809 0.84943 0.85521 0.85819 0.86309 0.87417 0.87692 0.88436 0.88648 0.89331 0.89866 0.89940 0.90405 0.90923 0.91588 0.91860 0.92551 0.92899 0.93931 0.94303 0.94818 0.95231 0.95537 0.96267 0.96896 0.97116 0.97526 0.98139 0.98706 0.99602 0.99915 1.00714 1.01383 1.02237 1.02483 1.03352 1.03696 1.04596 1.04889 1.05020 1.05995 1.06217 1.07627 1.08006 1.08639 1.08966 1.09702 1.10527 1.11052 1.11840 1.12602 1.13193 1.14211 1.15375 1.16236 1.16863 1.18265 1.18960 1.20261 1.20896 1.21365 1.22302 1.23848 1.24908 1.25855 1.27810 1.29362 1.29586 1.30553 1.31245 1.32224 1.32590 1.34025 1.34736 1.36025 1.36747 1.38081 1.40548 1.40692 1.42199 1.42731 1.43540 1.43857 1.45181 1.46612 1.46816 1.47572 1.48654 1.48929 1.49982 1.50188 1.50791 1.51562 1.52059 1.52930 1.53878 1.54472 1.54988 1.55563 1.56047 1.56791 1.57432 1.58190 1.58719 1.58967 1.59327 1.60630 1.60982 1.61507 1.62701 1.64318 1.64846 1.65021 1.65271 1.65854 1.66564 1.66894 1.67670 1.68112 1.68733 1.69322 1.70479 1.70646 1.71692 1.72313 1.72741 1.73129 1.73788 1.75150 1.75266 1.76047 1.76961 1.78578 1.78724 1.79825 1.80199 1.81387 1.82893 1.83222 1.83782 1.84958 1.85646 1.86226 1.87324 1.87700 1.89068 1.89816 1.90045 1.90944 1.91970 1.92399 1.92831 1.93650 1.94147 1.95525 1.96282 1.96546 1.97062 1.97306 1.98134 1.99128 1.99485 2.00708 2.01193 2.01376 2.02319 2.02486 2.03857 2.04109 2.04429 2.05581 2.06994 2.07260 2.08302 2.08540 2.09987 2.10437 2.10811 2.12540 2.13376 2.14628 2.15688 2.16669 2.18402 2.20517 2.22322 2.22862 2.24576 2.26282 2.27160 2.28673 2.30188 2.30704 2.31508 2.32985 2.33561 2.34148 2.34958 2.35097 2.38171 2.39519 2.39701 2.40627 2.40824 2.42970 2.43639 2.45453 2.46807 2.46925 2.48194 2.49041 2.49563 2.50081 2.50935 2.51869 2.53088 2.54124 2.55131 2.56188 2.59388 2.60704 2.61661 2.61879 2.62184 2.63547 2.64235 2.64877 2.65720 2.66319 2.66942 2.69439 2.70044 2.70615 2.70828 2.71476 2.71869 2.72757 2.73547 2.74429 2.74973 2.75452 2.76281 2.77226 2.77701 2.78452 2.78732 2.79507 2.80035 2.80960 2.81544 2.82486 2.83204 2.83761 2.84849 2.85788 2.86180 2.86797 2.87990 2.88379 2.90378 2.90574 2.91285 2.91979 2.93114 2.93770 2.95126 2.95667 2.96017 2.98085 2.99043 2.99770 3.00965 3.02871 3.03653 3.04879 3.05545 3.07006 3.08296 3.09402 3.09938 3.10884 3.12656 3.14475 3.15263 3.15683 3.16802 3.17933 3.18420 3.20335 3.22452 3.23503 3.24408 3.27460 3.28956 3.30742 3.35469 3.36449 3.36813 3.38824 3.38856 3.40774 3.45567 3.46303 3.52140 3.54003 3.55170 3.55873 3.60036 3.61167 3.63124 3.64191 3.66519 3.67727 3.69947 3.72122 3.76966 3.78207 3.81109 3.82240 3.83773 3.86910 3.94273 3.98618 3.99660 4.01160 4.02628 4.03568 4.05813 4.09806 4.13995 4.14465 4.15107 4.17134 4.17777 4.21889 4.24523 4.29232 4.32128 4.51907 4.54391 4.60723 4.83844 4.84662 5.10223 5.13702 5.15308 5.29947 5.38423 5.43883 5.64022 5.88455 5.89365 9.78594 9.80175 23.52357 23.58080 23.61686 23.75991 23.78174 23.85769 23.86217 23.93554 23.94733 23.95570 23.95855 23.97023 23.97458 23.99871 24.06317 24.07181 24.08219 24.09502 24.17272 24.17517 24.19206 24.35843 25.93783 25.96479 26.04030 26.12919 26.61351 26.69869 35.88461 49.91125 49.98334 50.01405 215.78409 215.80011 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 0.120188 0.178506 0.284931 -0.180547 0.041657 -0.232464 0.300853 0.518483 0.034315 -0.526638 -0.440138 -1.462682 -0.904715 0.473162 0.447744 0.732503 -0.662590 1.144870 -0.463120 -0.912084 -0.381297 -0.340601 -0.878853 0.086113 0.284356 -0.462400 0.221905 0.074802 0.185523 0.161633 0.150411 0.150465 0.165408 0.126485 0.156314 0.159001 0.151289 0.252180 0.174138 0.149330 0.136821 0.133455 0.130667 0.134537 0.132157 0.120947 0.132980 -0.00000 8.89409373e-01 -1.96482999e-01 -4.35795762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2607 -0.4994 -1.1077 2.5665 -188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789 -5.2070 -2.2102 7.4172 20.7051 0.7649 -2.1789 31.0624 -8.0198 2.5234 103.6940 -89.7023 -10.5818 20.3906 -11.3512 21.1992 -25.5906 -10255.7686 -6437.4121 -1108.2148 524.0144 126.7457 358.9240 -40.1130 -15.4423 -30.6822 -2988.0305 -1808.7505 -1178.7142 97.6373 3.6428 -6.7547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9467815 4.765E-9 8.747E-6 -7.1750577,1.5698524,5.6052054,14.8553278,0.3885229,0.6710509 C01 [X(C22H19Cl2N1O3)] -0.9261702 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Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cypermethrin-beta CONF14 gas EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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:-4.0147,-.1436,1.4378;-4.7856,.451,-1.3254;1.9446,-1.7643,-.4967;.8937,-1.7409,1.5128;1.9121,3.3606,.2426;5.0223,-3.0838,-.6249;-1.3209,-3.3115,-.1093;-1.7134,-1.8666,.1069;-.3448,-2.1966,-.494;-1.0597,-4.1583,1.1219;-1.9244,-4.0909,-1.2636;-2.7056,-1.1618,-.7212;.8533,-1.8878,.3144;-3.6959,-.4019,-.2557;3.1934,-1.3742,.1362;3.508,.0705,-.2118;4.2119,-2.3337,-.2978;2.5766,1.0317,.1891;4.6554,.4488,-.9058;2.7853,2.3676,-.1379;4.868,1.7982,-1.1945;3.9367,2.76,-.822;.5481,3.1048,.2551;-.1778,3.5693,1.3468;-.0886,2.4771,-.8158;-1.562,3.4039,1.3658;-1.471,2.3125,-.7812;-2.2123,2.7753,.3057;-1.6591,-1.5447,1.1401;-.2125,-2.0364,-1.5567;-.3681,-4.9726,.8843;-1.999,-4.6037,1.4628;-.6361,-3.5778,1.9404;-2.0603,-3.4847,-2.1608;-2.9017,-4.49,-.9763;-1.2784,-4.9337,-1.5248;-2.6292,-1.2445,-1.7992;3.0673,-1.4774,1.218;1.6908,.7459,.7424;5.3772,-.2947,-1.2205;5.7613,2.0972,-1.7303;4.0773,3.8086,-1.0528;.3486,4.0539,2.1599;.494,2.1278,-1.6596;-2.1308,3.7639,2.2154;-1.9747,1.8284,-1.6096;-3.2866,2.6435,.3244; Optimization Cypermethrin-beta CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7424 1.7491 1.3652 1.4533 1.2081 1.3759 1.3878 1.1518 1.5128 1.531 1.517 1.5179 1.5307 1.4721 1.0836 1.4779 1.0828 1.0945 1.0939 1.0892 1.0913 1.0941 1.0935 1.3322 1.0839 1.519 1.465 1.094 1.3972 1.3933 1.3911 1.0828 1.3963 1.083 1.3957 1.3896 1.0837 1.0829 1.3909 1.3951 1.3941 1.083 1.3926 1.0832 1.3936 1.084 1.3946 1.0836 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.8999 119.5504 117.5048 119.7308 120.0446 115.8694 113.52 123.491 114.0208 119.0138 113.1775 115.3339 122.1164 115.6079 117.7134 117.5533 114.0083 110.3562 109.4114 112.2923 107.901 108.2948 108.4668 112.9241 110.0413 110.0253 107.9002 107.7782 108.0169 125.2798 118.389 116.3239 123.4755 109.9954 126.5216 114.0864 124.0663 121.8413 109.4839 107.0128 107.8302 114.2719 109.8867 108.1331 116.7725 122.8817 120.3437 119.5471 120.6919 119.7583 119.392 120.4824 120.1256 122.1976 117.1404 120.5997 120.7586 119.6294 119.6036 119.3206 118.9383 121.7403 117.2908 121.6379 120.9685 119.2935 119.0121 121.694 119.1535 119.8409 121.0054 120.4302 119.4937 120.0753 120.5163 119.6826 119.7991 119.6368 120.3228 120.0402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 -1 -2 180.3804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -2.9325 176.125 -106.3584 129.2916 13.1683 -36.8127 146.0447 136.7539 -46.8999 -142.2739 6.6634 2.3614 151.2987 -1.1723 145.2934 -143.6227 2.843 -153.6111 87.8112 -32.6823 -83.6411 157.7812 37.2878 59.6277 -58.95 -179.4435 37.0242 -83.6063 157.4876 -32.1478 -152.7784 88.3155 -177.0229 62.3466 -56.5595 133.045 -9.3716 -7.2831 -149.6997 133.5277 -47.4932 -154.5538 24.4253 -15.0435 163.9356 133.0184 -47.9599 -157.6373 21.3845 -13.9328 165.0889 -1.7022 177.3514 179.2998 -1.6465 60.5772 -118.8925 -179.4234 1.1069 -57.6764 122.8539 -177.9085 1.4927 1.5755 -179.0233 179.6056 -0.3484 0.1542 -179.7998 -179.2132 -2.1675 1.3799 178.4257 -1.3264 179.7278 178.6277 -0.318 178.2046 -2.1081 1.0137 -179.299 0.7482 -178.93 179.6943 0.016 176.3135 -3.4924 -0.0586 -179.8645 -176.4619 3.412 -0.249 179.6249 0.2553 179.9517 -179.9442 -0.2478 0.3642 179.8445 -179.5082 -0.0279 -0.1415 179.7055 -179.8362 0.0107 -0.1719 179.9806 -179.6516 0.501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00125 0.00184 0.00246 0.00287 0.00374 0.01549 0.01595 0.01655 0.01728 0.01741 0.01768 0.01807 0.01851 0.01952 0.02023 0.02056 0.02140 0.02196 0.02238 0.02265 0.02350 0.02432 0.02564 0.02619 0.02734 0.02782 0.02856 0.02885 0.02957 0.03067 0.03169 0.03325 0.04079 0.04436 0.04531 0.04608 0.04741 0.05626 0.05838 0.06345 0.06471 0.06997 0.07261 0.07757 0.08414 0.09505 0.10096 0.10780 0.10883 0.11197 0.11263 0.11486 0.11839 0.11867 0.12050 0.12152 0.12221 0.12424 0.12586 0.12626 0.12767 0.13001 0.13934 0.14349 0.15068 0.15818 0.16093 0.17221 0.17683 0.18175 0.18302 0.18466 0.18959 0.19053 0.19389 0.19599 0.19797 0.20908 0.21004 0.21912 0.22035 0.22789 0.23520 0.23666 0.25703 0.26207 0.27131 0.28899 0.29829 0.29937 0.30437 0.30869 0.31817 0.32084 0.32907 0.32945 0.33101 0.33204 0.33425 0.33711 0.34177 0.34393 0.34886 0.35158 0.35460 0.35538 0.35600 0.35714 0.35758 0.35833 0.35879 0.35980 0.36017 0.36065 0.36234 0.36336 0.37025 0.38749 0.39488 0.40591 0.41576 0.43499 0.46166 0.46380 0.46613 0.46718 0.48491 0.49703 0.50930 0.52035 0.62125 0.84927 1.25612 2.02768 Angle between quadratic step and forces= 80.64 degrees. 1 2 3 0.00732693 0.00009480 0.00000000 0.00001386 0.00000005 0.00000005 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 3.29274 3.30532 2.57992 2.74641 2.28292 2.60013 2.62261 2.17655 2.85873 2.89308 2.86667 2.86849 2.89269 2.78181 2.04764 2.79285 2.04626 2.06827 2.06724 2.05828 2.06226 2.06749 2.06649 2.51757 2.04823 2.87041 2.76849 2.06743 2.64029 2.63287 2.62877 2.04614 2.63857 2.04654 2.63742 2.62598 2.04787 2.04636 2.62842 2.63638 2.63449 2.04664 2.63172 2.04691 2.63349 2.04840 2.63550 2.04773 2.04564 2.04029 2.08655 2.05085 2.08970 2.09517 2.02230 1.98130 2.15532 1.99004 2.07718 1.97532 2.01296 2.13133 2.01774 2.05449 2.05169 1.98982 1.92608 1.90959 1.95987 1.88323 1.89010 1.89310 1.97090 1.92058 1.92030 1.88321 1.88108 1.88525 2.18654 2.06628 2.03024 2.15505 1.91978 2.20822 1.99118 2.16537 2.12653 1.91085 1.86772 1.88199 1.99442 1.91789 1.88728 2.03806 2.14469 2.10039 2.08649 2.10647 2.09018 2.08378 2.10281 2.09659 2.13275 2.04449 2.10486 2.10764 2.08793 2.08748 2.08254 2.07587 2.12477 2.04711 2.12298 2.11130 2.08206 2.07715 2.12396 2.07962 2.09162 2.11194 2.10190 2.08556 2.09571 2.10341 2.08885 2.09089 2.08806 2.10003 2.09510 3.14823 3.12697 -0.05118 3.07396 -1.85630 2.25656 0.22983 -0.64250 2.54896 2.38681 -0.81856 -2.48315 0.11630 0.04121 2.64066 -0.02046 2.53585 -2.50669 0.04962 -2.68102 1.53259 -0.57041 -1.45981 2.75380 0.65079 1.04070 -1.02887 -3.13188 0.64619 -1.45921 2.74868 -0.56109 -2.66649 1.54140 -3.08963 1.08815 -0.98715 2.32207 -0.16357 -0.12711 -2.61275 2.33050 -0.82891 -2.69747 0.42630 -0.26256 2.86122 2.32161 -0.83706 -2.75129 0.37323 -0.24317 2.88134 -0.02971 3.09537 3.12937 -0.02874 1.05727 -2.07507 -3.13153 0.01932 -1.00664 2.14420 -3.10509 0.02605 0.02750 -3.12455 3.13471 -0.00608 0.00269 -3.13810 -3.12786 -0.03783 0.02408 3.11412 -0.02315 3.13684 3.11764 -0.00555 3.11026 -0.03679 0.01769 -3.12936 0.01306 -3.12292 3.13626 0.00028 3.07725 -0.06095 -0.00102 -3.13923 -3.07984 0.05955 -0.00435 3.13505 0.00446 3.14075 -3.14062 -0.00432 0.00636 3.13888 -3.13301 -0.00049 -0.00247 3.13645 -3.13873 0.00019 -0.00300 3.14125 -3.13551 0.00874 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00002 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.069,-.3869,1.2954;4.6411,-.9552,-1.5212;-1.7617,1.936,-.2822;-.6273,1.7237,1.6699;-2.2536,-3.1871,.286;-4.68,3.582,-.2119;1.6674,3.1082,-.0094;1.9097,1.6224,.1393;.5587,2.1199,-.3807;1.5576,3.9307,1.2606;2.2979,3.8617,-1.1665;2.7796,.8472,-.7604;-.627,1.9108,.4764;3.7018,-.0316,-.3705;-3.0148,1.6583,.3996;-3.5008,.27,.0207;-3.9417,2.7373,.0492;-2.662,-.8001,.3425;-4.7136,.0436,-.6267;-3.0301,-2.0925,-.0172;-5.0853,-1.2633,-.9484;-4.2481,-2.3328,-.6549;-.8708,-3.0798,.2382;-.1497,-3.6607,1.2761;-.22,-2.4838,-.8423;1.2435,-3.6455,1.2308;1.1723,-2.4698,-.872;1.9085,-3.0504,.1604;1.8688,1.2691,1.1629;.3605,2.0154,-1.4401;.9485,4.8229,1.0849;2.5547,4.2595,1.5681;1.1118,3.3682,2.0799;2.325,3.279,-2.0888;3.3252,4.1425,-.9158;1.7361,4.7782,-1.367;2.6626,.9786,-1.8299;-2.828,1.7062,1.4765;-1.7256,-.6322,.8595;-5.364,.8717,-.88;-6.0298,-1.4441,-1.4479;-4.5127,-3.3508,-.9126;-.6874,-4.1166,2.0984;-.7996,-2.0421,-1.6437;1.8087,-4.0966,2.0384;1.6866,-2.0113,-1.7084;2.9905,-3.0355,.1293; 0.1941228 0.1190420 0.0824426 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= 1.02D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.30D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94678150352 -2050.94678150332 0.000000000196 -2050.94678150 2 2.044049151458e+03 -1.055433326701e+04 3.591390793007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.63% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.60D+02 6.07D+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= 7.66D+01 1.52D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.32D+00 7.69D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 7.64D-03 5.95D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.26D-05 3.79D-04. 137 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.55D-08 1.57D-05. 54 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 4.71D-11 3.68D-07. 4 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.10D-14 2.13D-08. 1 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 9.05D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 901 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.924 -29.615 300.626 15.810 -10.721 225.938 503.818 -52.295 436.527 38.837 -32.188 402.145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148526.700S 2024-09-21T01:59:35.000 -101.58142 -101.58086 -19.19906 -19.17642 -19.13916 -14.33410 -10.33176 -10.30119 -10.29765 -10.25686 -10.24808 -10.22858 -10.22789 -10.21800 -10.21774 -10.21670 -10.21654 -10.19738 -10.19597 -10.19354 -10.19287 -10.18855 -10.18784 -10.18766 -10.18686 -10.18502 -10.18116 -10.17761 -9.49592 -9.49546 -7.26082 -7.26034 -7.25053 -7.25028 -7.25007 -7.24981 -1.13796 -1.09653 -1.05434 -0.93626 -0.93278 -0.91215 -0.88891 -0.86878 -0.85341 -0.82490 -0.78910 -0.78040 -0.76794 -0.76356 -0.75332 -0.73897 -0.71517 -0.68471 -0.65609 -0.63528 -0.62561 -0.61480 -0.60895 -0.58835 -0.57850 -0.57142 -0.54265 -0.53484 -0.53020 -0.51054 -0.50529 -0.50180 -0.49900 -0.49343 -0.48650 -0.47528 -0.47374 -0.45987 -0.45769 -0.45552 -0.44247 -0.44030 -0.42934 -0.42469 -0.42399 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0.70235 0.70716 0.71168 0.71636 0.72014 0.72086 0.73157 0.73696 0.74045 0.74454 0.74963 0.75211 0.75728 0.76039 0.76753 0.76788 0.77010 0.77287 0.77832 0.78268 0.78374 0.78897 0.79287 0.80782 0.80955 0.81749 0.81865 0.83144 0.83535 0.83725 0.84809 0.84943 0.85521 0.85819 0.86309 0.87417 0.87692 0.88436 0.88648 0.89331 0.89866 0.89940 0.90405 0.90923 0.91588 0.91860 0.92551 0.92899 0.93931 0.94303 0.94818 0.95231 0.95537 0.96267 0.96896 0.97116 0.97526 0.98139 0.98706 0.99602 0.99915 1.00714 1.01383 1.02237 1.02483 1.03352 1.03696 1.04596 1.04889 1.05020 1.05995 1.06217 1.07627 1.08006 1.08639 1.08966 1.09702 1.10527 1.11052 1.11840 1.12602 1.13193 1.14211 1.15375 1.16236 1.16863 1.18265 1.18960 1.20261 1.20896 1.21365 1.22302 1.23848 1.24908 1.25855 1.27810 1.29362 1.29586 1.30553 1.31245 1.32224 1.32590 1.34025 1.34736 1.36025 1.36747 1.38081 1.40548 1.40692 1.42199 1.42731 1.43540 1.43857 1.45181 1.46612 1.46816 1.47572 1.48654 1.48929 1.49982 1.50188 1.50791 1.51562 1.52059 1.52930 1.53878 1.54472 1.54988 1.55563 1.56047 1.56791 1.57432 1.58190 1.58719 1.58967 1.59327 1.60630 1.60982 1.61507 1.62701 1.64318 1.64846 1.65021 1.65271 1.65854 1.66564 1.66894 1.67670 1.68112 1.68733 1.69322 1.70479 1.70646 1.71692 1.72313 1.72741 1.73129 1.73788 1.75150 1.75266 1.76047 1.76961 1.78578 1.78724 1.79825 1.80199 1.81387 1.82893 1.83222 1.83782 1.84958 1.85646 1.86226 1.87324 1.87700 1.89068 1.89816 1.90045 1.90944 1.91970 1.92399 1.92831 1.93650 1.94147 1.95525 1.96282 1.96546 1.97062 1.97306 1.98134 1.99128 1.99485 2.00708 2.01193 2.01376 2.02319 2.02486 2.03857 2.04109 2.04429 2.05581 2.06994 2.07260 2.08302 2.08540 2.09987 2.10437 2.10811 2.12540 2.13376 2.14628 2.15688 2.16669 2.18402 2.20517 2.22322 2.22862 2.24576 2.26282 2.27160 2.28673 2.30188 2.30704 2.31508 2.32985 2.33561 2.34148 2.34958 2.35097 2.38171 2.39519 2.39701 2.40627 2.40824 2.42970 2.43639 2.45453 2.46807 2.46925 2.48194 2.49041 2.49563 2.50081 2.50935 2.51869 2.53088 2.54124 2.55131 2.56188 2.59388 2.60704 2.61661 2.61879 2.62184 2.63547 2.64235 2.64877 2.65720 2.66319 2.66942 2.69439 2.70044 2.70615 2.70828 2.71476 2.71869 2.72757 2.73547 2.74429 2.74973 2.75452 2.76281 2.77226 2.77701 2.78452 2.78732 2.79507 2.80035 2.80960 2.81544 2.82486 2.83204 2.83761 2.84849 2.85788 2.86180 2.86797 2.87990 2.88379 2.90378 2.90574 2.91285 2.91979 2.93114 2.93770 2.95126 2.95667 2.96017 2.98085 2.99043 2.99770 3.00965 3.02871 3.03653 3.04879 3.05545 3.07006 3.08296 3.09402 3.09938 3.10884 3.12656 3.14475 3.15263 3.15683 3.16802 3.17933 3.18420 3.20335 3.22452 3.23503 3.24408 3.27460 3.28956 3.30742 3.35469 3.36449 3.36813 3.38824 3.38856 3.40774 3.45567 3.46303 3.52140 3.54003 3.55170 3.55873 3.60036 3.61167 3.63124 3.64191 3.66519 3.67727 3.69947 3.72122 3.76966 3.78207 3.81109 3.82240 3.83773 3.86910 3.94273 3.98618 3.99660 4.01160 4.02628 4.03568 4.05813 4.09806 4.13995 4.14465 4.15107 4.17134 4.17777 4.21889 4.24523 4.29232 4.32128 4.51907 4.54391 4.60723 4.83844 4.84662 5.10223 5.13702 5.15308 5.29947 5.38423 5.43883 5.64022 5.88455 5.89365 9.78594 9.80175 23.52357 23.58080 23.61686 23.75991 23.78174 23.85769 23.86217 23.93554 23.94733 23.95570 23.95855 23.97023 23.97458 23.99871 24.06317 24.07181 24.08219 24.09502 24.17272 24.17517 24.19206 24.35843 25.93783 25.96479 26.04030 26.12919 26.61351 26.69869 35.88461 49.91125 49.98334 50.01405 215.78409 215.80011 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 0.120188 0.178506 0.284931 -0.180547 0.041657 -0.232464 0.300853 0.518483 0.034315 -0.526638 -0.440138 -1.462682 -0.904715 0.473161 0.447744 0.732503 -0.662590 1.144870 -0.463120 -0.912084 -0.381297 -0.340601 -0.878853 0.086113 0.284356 -0.462400 0.221905 0.074802 0.185523 0.161633 0.150411 0.150465 0.165408 0.126485 0.156314 0.159001 0.151289 0.252180 0.174138 0.149330 0.136821 0.133455 0.130667 0.134537 0.132157 0.120947 0.132980 -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 0.120188 0.178506 0.284931 -0.180547 0.041657 -0.232464 0.300853 0.704005 0.195947 -0.060354 0.001662 -1.311393 -0.904715 0.473161 0.699924 0.732503 -0.662590 1.319008 -0.313790 -0.912084 -0.244475 -0.207145 -0.878853 0.216780 0.418893 -0.330243 0.342853 0.207782 0.00000 8.89409255e-01 -1.96483050e-01 -4.35795801e-01 3.57923648e+02 -2.96153546e+01 3.00626002e+02 1.58096804e+01 -1.07214158e+01 2.25938414e+02 -2.2846 -1.6004 -0.0005 0.0008 0.0010 2.4000 14.4748 16.9628 22.4802 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 14.4488 16.9498 22.4779 36.9278 38.9766 48.9326 58.6905 67.7223 74.3003 81.7963 106.2768 112.5374 142.8984 151.7099 178.9339 188.9540 210.9328 223.2698 227.0826 239.3425 253.1553 273.1882 280.4459 315.3380 326.1948 335.5527 352.0693 366.8179 389.9035 404.3984 423.0833 424.4354 443.2639 466.7232 475.4816 482.9670 495.7208 534.8275 549.1304 581.9105 597.4200 629.6077 645.8762 649.3920 662.2173 677.4168 705.0646 708.0107 736.9561 757.7379 773.1892 787.3473 822.0272 830.0527 840.4296 852.6944 865.7413 882.6671 905.1317 917.9697 924.6782 937.0133 947.9531 959.8842 980.7402 981.7283 988.3724 994.1639 1004.7245 1007.9505 1015.5370 1017.1404 1034.7082 1045.2174 1049.9927 1078.2987 1101.3098 1111.6704 1112.4485 1138.3712 1159.0956 1173.6473 1179.1202 1189.3167 1192.5390 1198.3076 1228.6635 1251.6718 1272.7886 1306.8169 1308.4663 1314.8657 1323.3372 1330.9198 1349.3256 1350.9898 1359.6181 1389.5509 1419.5331 1433.0959 1460.2723 1471.2910 1486.5561 1488.4683 1493.9573 1512.4240 1515.7235 1517.4054 1523.7993 1626.7601 1628.5755 1641.2070 1644.4683 1675.1513 1775.2063 2363.3625 3023.5813 3027.7921 3056.3827 3079.1129 3086.4648 3104.9176 3131.4690 3166.2369 3170.6559 3172.5763 3175.6381 3176.0504 3179.9579 3190.3407 3192.2532 3193.7177 3194.6556 3200.2893 3202.4290 6.1622 7.1597 5.8301 6.8967 5.9890 6.2479 7.1096 6.7468 8.6581 5.7558 7.1671 10.0890 3.6532 4.5038 4.0854 2.3633 1.9359 3.0032 5.1471 2.5352 1.9000 5.9748 5.7297 4.7485 5.3816 7.2069 4.0125 5.3495 4.3866 3.7297 3.0087 4.1994 5.3885 3.6964 4.8267 4.2847 3.6418 3.6967 4.7027 7.6501 6.2291 6.2870 5.9501 6.1937 4.6861 5.1450 2.5230 2.0643 5.3455 4.4996 2.3108 1.8309 2.2146 4.8213 1.2575 4.6326 3.3539 1.9260 1.6906 1.4861 1.5724 3.4703 3.5189 4.9492 1.5129 1.3567 1.6860 1.3196 1.2851 1.6929 5.9218 5.9298 2.2428 2.0528 2.7512 1.7233 1.5041 1.5854 1.6630 1.8914 2.0946 1.8398 3.1063 1.1666 1.2041 1.1908 3.0320 2.1076 4.1399 2.2473 1.3460 1.7157 2.1144 1.6174 1.9105 1.3813 2.6556 1.4546 1.3045 1.2528 2.0840 2.8701 2.2971 1.0466 1.0484 1.0705 1.1135 2.2547 2.3982 5.7848 5.7797 6.1461 5.7214 7.5949 11.6317 12.6735 1.0381 1.0371 1.0814 1.1016 1.1017 1.1007 1.0983 1.0896 1.0865 1.0886 1.0876 1.0885 1.0872 1.0923 1.0916 1.0915 1.0937 1.0963 1.0974 0.0008 0.0012 0.0017 0.0055 0.0054 0.0088 0.0144 0.0182 0.0282 0.0227 0.0477 0.0753 0.0440 0.0611 0.0771 0.0497 0.0507 0.0882 0.1564 0.0856 0.0717 0.2627 0.2655 0.2782 0.3374 0.4781 0.2930 0.4241 0.3929 0.3594 0.3173 0.4457 0.6238 0.4744 0.6429 0.5889 0.5273 0.6230 0.8355 1.5263 1.3099 1.4684 1.4624 1.5389 1.2108 1.3911 0.7390 0.6097 1.7105 1.5222 0.8139 0.6687 0.8817 1.9571 0.5233 1.9845 1.4811 0.8841 0.8160 0.7379 0.7921 1.7952 1.8631 2.6867 0.8574 0.7704 0.9704 0.7685 0.7643 1.0133 3.5983 3.6146 1.4147 1.3213 1.7871 1.1806 1.0749 1.1544 1.2125 1.4441 1.6580 1.4931 2.5446 0.9722 1.0089 1.0074 2.6968 1.9454 3.9514 2.2612 1.3577 1.7477 2.1816 1.6880 2.0494 1.4854 2.8923 1.6548 1.5487 1.5160 2.6183 3.6605 2.9908 1.3661 1.3787 1.4428 1.5072 3.0587 3.2809 9.0196 9.0317 9.7539 9.1160 12.5568 21.5968 41.7069 5.5913 5.6016 5.9516 6.1536 6.1833 6.2519 6.3455 6.4360 6.4352 6.4559 6.4624 6.4691 6.4775 6.5504 6.5539 6.5594 6.5768 6.6153 6.6312 0.2594 0.0944 0.7739 0.8191 0.8498 0.5013 0.4933 1.5537 0.4029 0.2515 0.7663 4.6224 1.2251 0.2510 0.4066 0.4964 0.4236 3.2273 1.9308 1.6283 3.3899 4.9471 4.7482 3.7443 0.6600 1.2917 2.3571 3.2102 4.3104 5.0778 0.2018 0.9481 9.9711 10.9434 7.6949 8.2014 8.2963 6.6451 0.9357 1.1832 3.0213 0.6322 5.8703 5.3543 2.7869 3.7051 19.9464 36.1294 0.0494 15.7389 13.5976 65.2919 30.8772 37.5263 1.4586 34.6569 53.5993 73.9152 9.4690 4.0952 10.1555 51.7619 32.0736 26.3378 17.7459 1.1578 16.0404 0.1329 1.3346 40.9183 1.6516 0.5530 8.3145 8.1801 47.5896 28.3059 7.8958 3.6371 32.4674 169.3774 153.7011 21.2782 153.3324 11.3741 31.6713 3.5808 112.1327 26.1396 348.9373 25.5347 16.4381 30.4340 15.7670 10.9585 4.7062 8.1858 8.8235 95.8205 14.9503 11.1164 62.3722 44.9119 7.8527 2.3677 8.7429 8.9017 2.2185 157.3319 24.5475 127.1800 6.0671 23.0579 9.7807 14.6638 169.3992 2.3984 16.8345 45.2640 21.7438 10.4235 26.5956 23.4760 4.7937 0.3188 5.7953 1.3837 6.4763 4.9447 3.0129 6.0653 2.0849 0.9289 7.7120 4.8780 4.5503 -0.04 0.03 0.10 0.05 -0.03 0.13 0.02 -0.06 0.02 0.06 0.07 0.01 -0.01 -0.05 -0.18 0.05 0.00 0.16 -0.01 0.03 -0.13 0.04 0.05 -0.02 0.01 -0.03 -0.03 -0.02 0.13 -0.19 -0.06 -0.03 -0.19 0.05 0.02 0.03 0.04 -0.00 0.00 0.02 0.01 0.08 0.04 -0.04 0.06 -0.00 -0.03 0.04 0.05 -0.02 0.12 0.02 -0.04 -0.06 -0.06 0.01 0.13 -0.02 -0.03 -0.07 -0.09 0.02 0.12 -0.08 0.00 0.02 -0.01 -0.03 -0.13 -0.04 -0.01 -0.10 0.01 -0.02 -0.11 -0.04 0.02 -0.05 0.01 0.01 -0.06 -0.01 0.03 -0.03 0.06 0.13 0.01 0.00 -0.12 -0.02 -0.05 0.09 -0.25 -0.03 0.18 -0.23 0.01 0.17 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0147,-.1436,1.4378;-4.7856,.451,-1.3254;1.9446,-1.7643,-.4967;.8937,-1.7409,1.5128;1.9121,3.3606,.2426;5.0223,-3.0838,-.6249;-1.3209,-3.3115,-.1093;-1.7134,-1.8666,.1069;-.3448,-2.1966,-.494;-1.0597,-4.1583,1.1219;-1.9244,-4.0909,-1.2636;-2.7056,-1.1618,-.7212;.8533,-1.8878,.3144;-3.6959,-.4019,-.2557;3.1934,-1.3742,.1362;3.508,.0705,-.2118;4.2119,-2.3337,-.2978;2.5766,1.0317,.1891;4.6554,.4488,-.9058;2.7853,2.3676,-.1379;4.868,1.7982,-1.1945;3.9367,2.76,-.822;.5481,3.1048,.2551;-.1778,3.5693,1.3468;-.0886,2.4771,-.8158;-1.562,3.4039,1.3658;-1.471,2.3125,-.7812;-2.2123,2.7753,.3057;-1.6591,-1.5447,1.1401;-.2125,-2.0364,-1.5567;-.3681,-4.9726,.8843;-1.999,-4.6037,1.4628;-.6361,-3.5778,1.9404;-2.0603,-3.4847,-2.1608;-2.9017,-4.49,-.9763;-1.2784,-4.9337,-1.5248;-2.6292,-1.2445,-1.7992;3.0673,-1.4774,1.218;1.6908,.7459,.7424;5.3772,-.2947,-1.2205;5.7613,2.0972,-1.7303;4.0773,3.8086,-1.0528;.3486,4.0539,2.1599;.494,2.1278,-1.6596;-2.1308,3.7639,2.2154;-1.9747,1.8284,-1.6096;-3.2866,2.6435,.3244; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-beta CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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7.015996 2.496888 4.958009 0.000000 4.163769 3.143153 5.431993 5.542336 4.570064 8.605697 5.394180 4.082655 4.483550 6.643740 5.929599 3.203850 5.050667 3.125710 6.325570 5.924831 7.570805 4.958211 6.808537 5.011376 6.855309 6.035994 3.386880 3.872962 2.146687 3.392008 1.083614 2.149728 4.363307 4.247953 7.419836 7.128248 6.604633 5.342276 6.417362 6.798352 3.147599 6.659189 4.487701 7.662215 7.741577 6.392038 4.955723 2.487245 4.289664 0.000000 3.088312 3.126662 6.889722 6.173426 5.248603 10.136198 6.286072 4.781618 5.722890 7.201395 7.051931 3.988880 6.137737 3.127088 7.626760 7.285233 9.021466 6.082199 8.330996 6.095720 8.337824 7.314696 3.863018 3.401020 3.399314 2.153403 2.151373 1.082506 4.566762 5.906851 8.175347 7.448208 6.952786 6.725705 7.261326 8.053966 4.478723 7.625763 5.343257 9.278046 9.294338 7.581680 4.309576 4.300590 2.483327 2.475087 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:4.069,-.3869,1.2954;4.6411,-.9552,-1.5212;-1.7617,1.936,-.2822;-.6273,1.7237,1.6699;-2.2536,-3.1871,.286;-4.68,3.582,-.2119;1.6674,3.1082,-.0094;1.9097,1.6224,.1393;.5587,2.1199,-.3807;1.5576,3.9307,1.2606;2.2979,3.8617,-1.1665;2.7796,.8472,-.7604;-.627,1.9108,.4764;3.7018,-.0316,-.3705;-3.0148,1.6583,.3996;-3.5008,.27,.0207;-3.9417,2.7373,.0492;-2.662,-.8001,.3425;-4.7136,.0436,-.6267;-3.0301,-2.0925,-.0172;-5.0853,-1.2633,-.9484;-4.2481,-2.3328,-.6549;-.8708,-3.0798,.2382;-.1497,-3.6607,1.2761;-.22,-2.4838,-.8423;1.2435,-3.6455,1.2308;1.1723,-2.4698,-.872;1.9085,-3.0504,.1604;1.8688,1.2691,1.1629;.3605,2.0154,-1.4401;.9485,4.8229,1.0849;2.5547,4.2595,1.5681;1.1118,3.3682,2.0799;2.325,3.279,-2.0888;3.3252,4.1425,-.9158;1.7361,4.7782,-1.367;2.6626,.9786,-1.8299;-2.828,1.7062,1.4765;-1.7256,-.6322,.8595;-5.364,.8717,-.88;-6.0298,-1.4441,-1.4479;-4.5127,-3.3508,-.9126;-.6874,-4.1166,2.0984;-.7996,-2.0421,-1.6437;1.8087,-4.0966,2.0384;1.6866,-2.0113,-1.7084;2.9905,-3.0355,.1293; 0.1941228 0.1190420 0.0824426 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= 1.02D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.30D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94678150375 -2050.94678150390 -0.000000000150 -2050.94678150 2 2.044049151396e+03 -1.055433326662e+04 3.591390792676e+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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0.81749 0.81865 0.83144 0.83535 0.83725 0.84809 0.84943 0.85521 0.85819 0.86309 0.87417 0.87692 0.88436 0.88648 0.89331 0.89866 0.89940 0.90405 0.90923 0.91588 0.91860 0.92551 0.92899 0.93931 0.94303 0.94818 0.95231 0.95537 0.96267 0.96896 0.97116 0.97526 0.98139 0.98706 0.99602 0.99915 1.00714 1.01383 1.02237 1.02483 1.03352 1.03696 1.04596 1.04889 1.05020 1.05995 1.06217 1.07627 1.08006 1.08639 1.08966 1.09702 1.10527 1.11052 1.11840 1.12602 1.13193 1.14211 1.15375 1.16236 1.16863 1.18265 1.18960 1.20261 1.20896 1.21365 1.22302 1.23848 1.24908 1.25855 1.27810 1.29362 1.29586 1.30553 1.31245 1.32224 1.32590 1.34025 1.34736 1.36025 1.36747 1.38081 1.40548 1.40692 1.42199 1.42731 1.43540 1.43857 1.45181 1.46612 1.46816 1.47572 1.48654 1.48929 1.49982 1.50188 1.50791 1.51562 1.52059 1.52930 1.53878 1.54472 1.54988 1.55563 1.56047 1.56791 1.57432 1.58190 1.58719 1.58967 1.59327 1.60630 1.60982 1.61507 1.62701 1.64318 1.64846 1.65021 1.65271 1.65854 1.66564 1.66894 1.67670 1.68112 1.68733 1.69322 1.70479 1.70646 1.71692 1.72313 1.72741 1.73129 1.73788 1.75150 1.75266 1.76047 1.76961 1.78578 1.78724 1.79825 1.80199 1.81387 1.82893 1.83222 1.83782 1.84958 1.85646 1.86226 1.87324 1.87700 1.89068 1.89816 1.90045 1.90944 1.91970 1.92399 1.92831 1.93650 1.94147 1.95525 1.96282 1.96546 1.97062 1.97306 1.98134 1.99128 1.99485 2.00708 2.01193 2.01376 2.02319 2.02486 2.03857 2.04109 2.04429 2.05581 2.06994 2.07260 2.08302 2.08540 2.09987 2.10437 2.10811 2.12540 2.13376 2.14628 2.15688 2.16669 2.18402 2.20517 2.22322 2.22862 2.24576 2.26282 2.27160 2.28673 2.30188 2.30704 2.31508 2.32985 2.33561 2.34148 2.34958 2.35097 2.38171 2.39519 2.39701 2.40627 2.40824 2.42970 2.43639 2.45453 2.46807 2.46925 2.48194 2.49041 2.49563 2.50081 2.50935 2.51869 2.53088 2.54124 2.55131 2.56188 2.59388 2.60704 2.61661 2.61879 2.62184 2.63547 2.64235 2.64877 2.65720 2.66319 2.66942 2.69439 2.70044 2.70615 2.70828 2.71476 2.71869 2.72757 2.73547 2.74429 2.74973 2.75452 2.76281 2.77226 2.77701 2.78452 2.78732 2.79507 2.80035 2.80960 2.81544 2.82486 2.83204 2.83761 2.84849 2.85788 2.86180 2.86797 2.87990 2.88379 2.90378 2.90574 2.91285 2.91979 2.93114 2.93770 2.95126 2.95667 2.96017 2.98085 2.99043 2.99770 3.00965 3.02871 3.03653 3.04879 3.05545 3.07006 3.08296 3.09402 3.09938 3.10884 3.12656 3.14475 3.15263 3.15683 3.16802 3.17933 3.18420 3.20335 3.22452 3.23503 3.24408 3.27460 3.28956 3.30742 3.35469 3.36449 3.36813 3.38824 3.38856 3.40774 3.45567 3.46303 3.52140 3.54003 3.55170 3.55873 3.60036 3.61167 3.63124 3.64191 3.66519 3.67727 3.69947 3.72122 3.76966 3.78207 3.81109 3.82240 3.83773 3.86910 3.94273 3.98618 3.99660 4.01160 4.02628 4.03568 4.05813 4.09806 4.13995 4.14465 4.15107 4.17134 4.17777 4.21889 4.24523 4.29232 4.32128 4.51907 4.54391 4.60723 4.83844 4.84662 5.10223 5.13702 5.15308 5.29947 5.38423 5.43883 5.64022 5.88455 5.89365 9.78594 9.80175 23.52357 23.58080 23.61686 23.75991 23.78174 23.85769 23.86217 23.93554 23.94733 23.95570 23.95855 23.97023 23.97458 23.99871 24.06317 24.07181 24.08219 24.09502 24.17272 24.17517 24.19206 24.35843 25.93783 25.96479 26.04030 26.12919 26.61351 26.69869 35.88461 49.91125 49.98334 50.01405 215.78409 215.80011 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 0.120188 0.178506 0.284931 -0.180547 0.041657 -0.232464 0.300853 0.518483 0.034315 -0.526638 -0.440138 -1.462682 -0.904715 0.473161 0.447744 0.732503 -0.662590 1.144870 -0.463120 -0.912084 -0.381297 -0.340601 -0.878853 0.086113 0.284356 -0.462400 0.221905 0.074802 0.185523 0.161633 0.150411 0.150465 0.165408 0.126485 0.156314 0.159001 0.151289 0.252180 0.174138 0.149330 0.136821 0.133455 0.130667 0.134537 0.132157 0.120947 0.132980 -0.00000 2.2607 -0.4994 -1.1077 2.5665 -188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789 -5.2070 -2.2102 7.4172 20.7051 0.7649 -2.1789 31.0624 -8.0198 2.5234 103.6940 -89.7023 -10.5818 20.3906 -11.3512 21.1992 -25.5906 -10255.7686 -6437.4121 -1108.2148 524.0144 126.7457 358.9240 -40.1130 -15.4423 -30.6822 -2988.0305 -1808.7505 -1178.7142 97.6373 3.6428 -6.7547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9467815 RMSD=3.277e-10 Dipole=-0.9261701,0.1125679,-0.3861474 Quadrupole=-7.1750586,1.5698531,5.6052054,14.8553291,0.388523,0.671051 PG=C01 [X(C22H19Cl2N1O3)] 0 -4.0147164254 -0.143586442 1.4377706775 0 -4.7856421447 0.4510401664 -1.3254088286 0 1.9445680023 -1.7642853324 -0.4966604795 0 0.8937456712 -1.7409350599 1.5128093903 0 1.9121326568 3.3605636188 0.242604003 0 5.0223346411 -3.083837653 -0.6248650213 0 -1.3209155002 -3.3115234503 -0.109295377 0 -1.7134136167 -1.8666402972 0.1069258287 0 -0.3447642774 -2.1966394759 -0.4939735656 0 -1.0597504071 -4.1583215649 1.121939153 0 -1.9244325457 -4.0908807909 -1.2636405253 0 -2.7055813539 -1.1617703946 -0.7211775073 0 0.8533141758 -1.8877752885 0.3143802226 0 -3.6959195958 -0.4019034384 -0.2556717521 0 3.1933740975 -1.3741534109 0.1361641367 0 3.5079987439 0.0705392334 -0.2118226355 0 4.2118699463 -2.3336635782 -0.2977718781 0 2.5765534095 1.0316710242 0.189108513 0 4.6553687699 0.448790162 -0.9058205681 0 2.785279937 2.3675737837 -0.1378765576 0 4.8679869359 1.7982378226 -1.1945355149 0 3.9367479313 2.7600093871 -0.8219713178 0 0.5481353452 3.1048086462 0.2551114027 0 -0.1778247231 3.5692971297 1.3468214226 0 -0.0885787545 2.47712202 -0.8158411406 0 -1.5619562493 3.4038802008 1.3658406309 0 -1.4710265483 2.3125003819 -0.7812268597 0 -2.2123236296 2.7752941104 0.3056668638 0 -1.6591440469 -1.5447032439 1.1401332384 0 -0.2125091064 -2.0364465435 -1.5566967734 0 -0.3680849759 -4.972576885 0.8842893233 0 -1.9989842009 -4.6036717646 1.4628139202 0 -0.6361377933 -3.5777916031 1.9404044579 0 -2.0603189892 -3.4846656612 -2.1608480458 0 -2.9017324334 -4.4899817427 -0.976264019 0 -1.278415336 -4.9336681123 -1.5248015552 0 -2.6292311463 -1.2445422117 -1.7991906025 0 3.0672697912 -1.4773863907 1.2179944009 0 1.6907916702 0.7458686922 0.742398899 0 5.3772370004 -0.2946760467 -1.220487407 0 5.7612885239 2.0972242573 -1.7302522736 0 4.0773291502 3.8086312643 -1.0527878151 0 0.3485497313 4.0538565111 2.1599017124 0 0.4939714173 2.1278253145 -1.6595840337 0 -2.1308294538 3.763938964 2.2153872237 0 -1.974679076 1.8284034192 -1.6096012228 0 -3.2866165487 2.64352599 0.3244228859 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0147,-.1436,1.4378;-4.7856,.451,-1.3254;1.9446,-1.7643,-.4967;.8937,-1.7409,1.5128;1.9121,3.3606,.2426;5.0223,-3.0838,-.6249;-1.3209,-3.3115,-.1093;-1.7134,-1.8666,.1069;-.3448,-2.1966,-.494;-1.0597,-4.1583,1.1219;-1.9244,-4.0909,-1.2636;-2.7056,-1.1618,-.7212;.8533,-1.8878,.3144;-3.6959,-.4019,-.2557;3.1934,-1.3742,.1362;3.508,.0705,-.2118;4.2119,-2.3337,-.2978;2.5766,1.0317,.1891;4.6554,.4488,-.9058;2.7853,2.3676,-.1379;4.868,1.7982,-1.1945;3.9367,2.76,-.822;.5481,3.1048,.2551;-.1778,3.5693,1.3468;-.0886,2.4771,-.8158;-1.562,3.4039,1.3658;-1.471,2.3125,-.7812;-2.2123,2.7753,.3057;-1.6591,-1.5447,1.1401;-.2125,-2.0364,-1.5567;-.3681,-4.9726,.8843;-1.999,-4.6037,1.4628;-.6361,-3.5778,1.9404;-2.0603,-3.4847,-2.1608;-2.9017,-4.49,-.9763;-1.2784,-4.9337,-1.5248;-2.6292,-1.2445,-1.7992;3.0673,-1.4774,1.218;1.6908,.7459,.7424;5.3772,-.2947,-1.2205;5.7613,2.0972,-1.7303;4.0773,3.8086,-1.0528;.3486,4.0539,2.1599;.494,2.1278,-1.6596;-2.1308,3.7639,2.2154;-1.9747,1.8284,-1.6096;-3.2866,2.6435,.3244; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cypermethrin-beta CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2868.0040200054 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 -0.0574789638 0.000000 2.929687 0.000000 6.471612 7.133738 0.000000 5.162379 6.716821 2.267761 0.000000 6.988207 7.468881 5.177996 5.354981 0.000000 9.724599 10.449045 3.351164 4.839244 7.208063 0.000000 4.436868 5.257390 3.634196 3.162704 7.422478 6.368240 0.000000 3.167974 4.106314 3.708857 2.964724 6.362912 6.883850 1.512777 0.000000 4.627657 5.236687 2.329802 2.401822 6.043065 5.441508 1.530952 1.530745 0.000000 4.994965 6.412332 4.168597 3.132520 8.132586 6.418536 1.516975 2.590238 2.640185 0.000000 5.219966 5.368369 4.579353 4.601418 8.515400 7.048386 1.517941 2.621112 2.583774 2.538349 0.000000 2.722424 2.700538 4.694393 4.275662 6.534804 7.963938 2.629285 1.472071 2.587669 3.883962 3.079634 0.000000 5.291684 6.321139 1.365237 1.208068 5.354560 4.437733 2.633218 2.575185 1.477912 3.076906 3.880683 3.776930 0.000000 1.742443 1.749098 5.807690 5.097603 6.771609 9.128912 3.758718 2.491438 3.808951 4.791438 4.214584 1.332240 4.819575 0.000000 7.427317 8.314579 1.453336 2.705175 4.906165 2.616731 4.918583 4.931528 3.686730 5.178070 5.960873 5.964714 2.402384 6.968585 0.000000 7.704431 8.376714 2.427350 3.618026 3.684773 3.523338 5.896378 5.578298 4.479229 6.366044 6.923514 6.355046 3.340544 7.219527 1.518954 0.000000 8.688226 9.474483 2.346147 3.826157 6.164821 1.151783 5.621694 5.957422 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5.120865 5.018215 1.387824 7.687143 6.692941 5.463686 5.428052 7.489309 7.758746 5.453761 5.002254 5.529008 5.203128 4.264459 6.580700 2.901161 5.027083 2.388047 4.740224 3.572351 0.000000 5.339992 6.172222 6.029103 5.419814 2.372928 8.671413 7.125491 5.783147 6.054950 7.781032 8.279099 5.748841 5.648789 5.542148 6.104783 5.315635 7.537841 3.920006 6.178327 3.525402 5.920757 4.721050 1.390898 0.000000 5.230816 5.140727 4.714350 4.917274 2.429737 7.555275 5.960392 4.728621 4.691831 6.980493 6.834438 4.483213 4.606180 4.649246 5.148772 4.369422 6.473478 3.194085 5.160161 2.954776 5.017154 4.035259 1.395111 2.424442 0.000000 4.313436 5.133638 6.517251 5.702736 3.651415 9.455489 6.879736 5.420903 6.025470 7.582783 7.950912 5.148659 5.911067 4.654792 6.852363 6.269340 8.308073 4.913180 7.249009 4.715247 7.104772 5.952885 2.403258 1.394111 2.790960 0.000000 4.174526 3.840292 5.326110 5.223513 3.686792 8.444445 5.666010 4.279344 4.656536 6.757420 6.437514 3.687586 4.923945 3.548851 6.015784 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6.730074 3.849789 2.424199 3.788192 3.793002 4.342492 0.000000 5.094845 5.299501 5.580866 5.306449 9.289241 8.055530 2.153922 3.076901 3.468445 2.811646 1.094067 3.343731 4.747380 4.226390 6.935143 7.903631 7.464141 7.865008 9.028079 8.948244 9.997894 9.967497 8.432005 8.818638 7.515325 8.342273 6.954044 7.409647 3.833775 3.686280 3.180240 2.603264 3.804204 1.766883 0.000000 6.261714 6.429268 4.635697 4.913136 9.060773 6.628062 2.153327 3.501202 3.070120 2.766625 1.093542 4.112156 4.147809 5.290738 5.951962 7.048104 6.197488 7.306404 8.035160 8.470261 9.121726 9.321189 8.433356 9.042010 7.539108 8.828982 7.286766 7.978151 4.328038 3.087242 2.575642 3.090949 3.776053 1.765088 1.770003 0.000000 3.689118 2.783806 4.783969 4.860773 6.782323 7.956664 2.973188 2.204316 2.798012 4.414338 2.980805 1.083879 4.124203 2.056773 6.137192 6.474161 7.088096 6.019524 7.531990 6.717461 8.113717 7.752643 5.764778 6.251387 4.612231 5.724013 3.876885 4.556679 3.109789 2.554694 5.119774 4.724578 4.837463 2.339361 3.359218 3.938228 0.000000 7.209844 8.476789 2.069496 2.209204 5.068677 3.130351 4.937806 4.923507 3.884602 4.922290 6.156781 6.098017 2.426219 7.004933 1.094037 2.152834 2.083475 2.755862 3.277622 4.086762 4.448887 4.782570 5.316925 6.001354 5.452889 6.728919 6.241495 6.840449 4.727534 4.332252 4.912166 5.958232 4.318426 6.460489 7.037008 6.193044 6.450407 0.000000 5.816141 6.804921 2.810791 2.722684 2.671220 5.256923 5.124275 4.337931 3.785559 5.635656 6.363033 5.010912 2.796542 5.597337 2.668289 2.160752 4.113552 1.082768 3.404938 2.145394 3.867010 3.398284 2.666029 3.439303 2.931128 4.246654 3.843548 4.420816 4.077620 4.080401 6.079451 6.538427 5.054093 6.355871 7.173507 6.798053 5.392959 2.657771 0.000000 9.762067 10.190742 3.803537 5.446492 5.244841 2.874047 7.429762 7.383117 6.073433 7.864447 8.229667 8.144514 5.035838 9.124940 2.788374 2.155189 2.523282 3.404407 1.082982 3.870124 2.154135 3.400724 6.087209 7.237408 6.141803 8.277730 7.340915 8.327983 7.526337 5.864475 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7.015996 2.496888 4.958009 0.000000 4.163769 3.143153 5.431993 5.542336 4.570064 8.605697 5.394180 4.082655 4.483550 6.643740 5.929599 3.203850 5.050667 3.125710 6.325570 5.924831 7.570805 4.958211 6.808537 5.011376 6.855309 6.035994 3.386880 3.872962 2.146687 3.392008 1.083614 2.149728 4.363307 4.247953 7.419836 7.128248 6.604633 5.342276 6.417362 6.798352 3.147599 6.659189 4.487701 7.662215 7.741577 6.392038 4.955723 2.487245 4.289664 0.000000 3.088312 3.126662 6.889722 6.173426 5.248603 10.136198 6.286072 4.781618 5.722890 7.201395 7.051931 3.988880 6.137737 3.127088 7.626760 7.285233 9.021466 6.082199 8.330996 6.095720 8.337824 7.314696 3.863018 3.401020 3.399314 2.153403 2.151373 1.082506 4.566762 5.906851 8.175347 7.448208 6.952786 6.725705 7.261326 8.053966 4.478723 7.625763 5.343257 9.278046 9.294338 7.581680 4.309576 4.300590 2.483327 2.475087 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:4.069,-.3869,1.2954;4.6411,-.9552,-1.5212;-1.7617,1.936,-.2822;-.6273,1.7237,1.6699;-2.2536,-3.1871,.286;-4.68,3.582,-.2119;1.6674,3.1082,-.0094;1.9097,1.6224,.1393;.5587,2.1199,-.3807;1.5576,3.9307,1.2606;2.2979,3.8617,-1.1665;2.7796,.8472,-.7604;-.627,1.9108,.4764;3.7018,-.0316,-.3705;-3.0148,1.6583,.3996;-3.5008,.27,.0207;-3.9417,2.7373,.0492;-2.662,-.8001,.3425;-4.7136,.0436,-.6267;-3.0301,-2.0925,-.0172;-5.0853,-1.2633,-.9484;-4.2481,-2.3328,-.6549;-.8708,-3.0798,.2382;-.1497,-3.6607,1.2761;-.22,-2.4838,-.8423;1.2435,-3.6455,1.2308;1.1723,-2.4698,-.872;1.9085,-3.0504,.1604;1.8688,1.2691,1.1629;.3605,2.0154,-1.4401;.9485,4.8229,1.0849;2.5547,4.2595,1.5681;1.1118,3.3682,2.0799;2.325,3.279,-2.0888;3.3252,4.1425,-.9158;1.7361,4.7782,-1.367;2.6626,.9786,-1.8299;-2.828,1.7062,1.4765;-1.7256,-.6322,.8595;-5.364,.8717,-.88;-6.0298,-1.4441,-1.4479;-4.5127,-3.3508,-.9126;-.6874,-4.1166,2.0984;-.7996,-2.0421,-1.6437;1.8087,-4.0966,2.0384;1.6866,-2.0113,-1.7084;2.9905,-3.0355,.1293; 0.1941228 0.1190420 0.0824426 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= 1.02D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.30D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94678150375 -2050.94678150365 0.000000000104 -2050.94678150 2 2.044049151396e+03 -1.055433326662e+04 3.591390792675e+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 4.4537 278.39 0.0287 0.000 108 109 0.66737 108 110 -0.16051 -2050.78311132 2 Singlet-A 4.7618 260.37 0.0060 0.000 108 109 0.18248 108 110 0.67135 3 Singlet-A 5.0071 247.62 0.0642 0.000 107 109 -0.14647 108 111 0.66221 4 Singlet-A 5.0548 245.28 0.0153 0.000 104 111 -0.13700 106 110 -0.11628 106 111 -0.12171 106 115 -0.12536 107 109 -0.21872 107 111 0.12509 108 112 0.21179 108 113 0.43487 108 114 -0.28711 5 Singlet-A 5.1211 242.10 0.1391 0.000 107 109 0.58643 107 110 0.10563 107 112 0.15555 108 111 0.15037 108 113 0.17421 6 Singlet-A 5.2272 237.19 0.0058 0.000 104 111 0.10106 105 109 -0.25129 106 109 -0.36563 107 110 -0.14829 107 112 -0.13332 108 112 0.41446 108 114 0.14666 7 Singlet-A 5.2664 235.42 0.0203 0.000 106 109 0.31525 107 110 0.13092 107 112 0.11366 108 112 0.46815 108 113 -0.18005 108 114 0.22178 8 Singlet-A 5.3277 232.72 0.0014 0.000 105 109 -0.27553 107 109 -0.24243 107 110 0.35231 107 112 0.28805 107 113 -0.27386 107 114 -0.11103 9 Singlet-A 5.3696 230.90 0.0005 0.000 105 109 0.10344 107 110 -0.17280 108 112 -0.13662 108 113 0.41163 108 114 0.48533 10 Singlet-A 5.3787 230.51 0.0023 0.000 105 109 0.42464 106 109 -0.36799 107 112 0.17776 107 113 -0.23615 107 114 -0.18829 PT58548.500S 2024-09-21T04:05:08.000 -101.58142 -101.58086 -19.19906 -19.17642 -19.13916 -14.33410 -10.33176 -10.30119 -10.29765 -10.25686 -10.24808 -10.22858 -10.22789 -10.21800 -10.21774 -10.21670 -10.21654 -10.19738 -10.19597 -10.19354 -10.19287 -10.18855 -10.18784 -10.18766 -10.18686 -10.18502 -10.18116 -10.17761 -9.49592 -9.49546 -7.26082 -7.26034 -7.25053 -7.25028 -7.25007 -7.24981 -1.13796 -1.09653 -1.05434 -0.93626 -0.93278 -0.91215 -0.88891 -0.86878 -0.85341 -0.82490 -0.78910 -0.78040 -0.76794 -0.76356 -0.75332 -0.73897 -0.71517 -0.68471 -0.65609 -0.63528 -0.62561 -0.61480 -0.60895 -0.58835 -0.57850 -0.57142 -0.54265 -0.53484 -0.53020 -0.51054 -0.50529 -0.50180 -0.49900 -0.49343 -0.48650 -0.47528 -0.47374 -0.45987 -0.45769 -0.45552 -0.44247 -0.44030 -0.42934 -0.42469 -0.42399 -0.41978 -0.41382 -0.40841 -0.40351 -0.39891 -0.39360 -0.38711 -0.38532 -0.37973 -0.37592 -0.37303 -0.36586 -0.35953 -0.35807 -0.35574 -0.34770 -0.34339 -0.34167 -0.33585 -0.33110 -0.31755 -0.30773 -0.27933 -0.27115 -0.26913 -0.25894 -0.23988 -0.05223 -0.04386 -0.03290 -0.02709 -0.02533 -0.02245 -0.01329 -0.01242 -0.00074 0.00229 0.00473 0.00874 0.01102 0.01180 0.01637 0.02171 0.02396 0.02919 0.03406 0.03616 0.04039 0.04258 0.04529 0.04906 0.04970 0.05265 0.05793 0.06253 0.06755 0.06998 0.07109 0.07424 0.07881 0.08189 0.08315 0.08669 0.09052 0.09417 0.09557 0.09755 0.10274 0.10308 0.10627 0.10772 0.11060 0.11156 0.11523 0.11811 0.12128 0.12232 0.12539 0.12836 0.12920 0.12945 0.13558 0.13641 0.13727 0.14209 0.14531 0.14575 0.14898 0.15174 0.15324 0.15646 0.15866 0.16001 0.16152 0.16468 0.16582 0.17182 0.17305 0.17754 0.17791 0.17845 0.18181 0.18554 0.19074 0.19148 0.19414 0.19629 0.19933 0.20094 0.20253 0.20398 0.20829 0.21097 0.21343 0.21505 0.21592 0.22014 0.22082 0.22464 0.22565 0.23018 0.23135 0.23236 0.23470 0.23635 0.23738 0.23768 0.24036 0.24204 0.24507 0.24915 0.25035 0.25133 0.25404 0.25754 0.25902 0.26350 0.26415 0.26694 0.26816 0.26912 0.27476 0.27706 0.27772 0.27930 0.28011 0.28116 0.28414 0.28640 0.28964 0.29854 0.29895 0.30269 0.30345 0.30535 0.30957 0.31087 0.31330 0.31766 0.32109 0.32727 0.32961 0.33295 0.33513 0.33586 0.34284 0.34370 0.34704 0.34931 0.35033 0.35596 0.35954 0.36644 0.36876 0.37115 0.37649 0.38167 0.38443 0.38659 0.39252 0.39905 0.40159 0.41029 0.41556 0.41945 0.42916 0.43571 0.44563 0.45092 0.45451 0.46009 0.46464 0.46934 0.48120 0.48642 0.49040 0.49221 0.49857 0.50267 0.50438 0.51230 0.51880 0.52419 0.52799 0.53132 0.54196 0.54387 0.54874 0.55535 0.55744 0.55908 0.56325 0.56596 0.57319 0.57805 0.58404 0.58554 0.59100 0.60191 0.60428 0.60671 0.61194 0.61579 0.61928 0.62244 0.62673 0.62792 0.63481 0.64383 0.64598 0.65247 0.65513 0.65651 0.66300 0.66760 0.66943 0.67262 0.67572 0.67933 0.68333 0.68549 0.68760 0.69473 0.69715 0.69821 0.70235 0.70716 0.71168 0.71636 0.72014 0.72086 0.73157 0.73696 0.74045 0.74454 0.74963 0.75211 0.75728 0.76039 0.76753 0.76788 0.77010 0.77287 0.77832 0.78268 0.78374 0.78897 0.79287 0.80782 0.80955 0.81749 0.81865 0.83144 0.83535 0.83725 0.84809 0.84943 0.85521 0.85819 0.86309 0.87417 0.87692 0.88436 0.88648 0.89331 0.89866 0.89940 0.90405 0.90923 0.91588 0.91860 0.92551 0.92899 0.93931 0.94303 0.94818 0.95231 0.95537 0.96267 0.96896 0.97116 0.97526 0.98139 0.98706 0.99602 0.99915 1.00714 1.01383 1.02237 1.02483 1.03352 1.03696 1.04596 1.04889 1.05020 1.05995 1.06217 1.07627 1.08006 1.08639 1.08966 1.09702 1.10527 1.11052 1.11840 1.12602 1.13193 1.14211 1.15375 1.16236 1.16863 1.18265 1.18960 1.20261 1.20896 1.21365 1.22302 1.23848 1.24908 1.25855 1.27810 1.29362 1.29586 1.30553 1.31245 1.32224 1.32590 1.34025 1.34736 1.36025 1.36747 1.38081 1.40548 1.40692 1.42199 1.42731 1.43540 1.43857 1.45181 1.46612 1.46816 1.47572 1.48654 1.48929 1.49982 1.50188 1.50791 1.51562 1.52059 1.52930 1.53878 1.54472 1.54988 1.55563 1.56047 1.56791 1.57432 1.58190 1.58719 1.58967 1.59327 1.60630 1.60982 1.61507 1.62701 1.64318 1.64846 1.65021 1.65271 1.65854 1.66564 1.66894 1.67670 1.68112 1.68733 1.69322 1.70479 1.70646 1.71692 1.72313 1.72741 1.73129 1.73788 1.75150 1.75266 1.76047 1.76961 1.78578 1.78724 1.79825 1.80199 1.81387 1.82893 1.83222 1.83782 1.84958 1.85646 1.86226 1.87324 1.87700 1.89068 1.89816 1.90045 1.90944 1.91970 1.92399 1.92831 1.93650 1.94147 1.95525 1.96282 1.96546 1.97062 1.97306 1.98134 1.99128 1.99485 2.00708 2.01193 2.01376 2.02319 2.02486 2.03857 2.04109 2.04429 2.05581 2.06994 2.07260 2.08302 2.08540 2.09987 2.10437 2.10811 2.12540 2.13376 2.14628 2.15688 2.16669 2.18402 2.20517 2.22322 2.22862 2.24576 2.26282 2.27160 2.28673 2.30188 2.30704 2.31508 2.32985 2.33561 2.34148 2.34958 2.35097 2.38171 2.39519 2.39701 2.40627 2.40824 2.42970 2.43639 2.45453 2.46807 2.46925 2.48194 2.49041 2.49563 2.50081 2.50935 2.51869 2.53088 2.54124 2.55131 2.56188 2.59388 2.60704 2.61661 2.61879 2.62184 2.63547 2.64235 2.64877 2.65720 2.66319 2.66942 2.69439 2.70044 2.70615 2.70828 2.71476 2.71869 2.72757 2.73547 2.74429 2.74973 2.75452 2.76281 2.77226 2.77701 2.78452 2.78732 2.79507 2.80035 2.80960 2.81544 2.82486 2.83204 2.83761 2.84849 2.85788 2.86180 2.86797 2.87990 2.88379 2.90378 2.90574 2.91285 2.91979 2.93114 2.93770 2.95126 2.95667 2.96017 2.98085 2.99043 2.99770 3.00965 3.02871 3.03653 3.04879 3.05545 3.07006 3.08296 3.09402 3.09938 3.10884 3.12656 3.14475 3.15263 3.15683 3.16802 3.17933 3.18420 3.20335 3.22452 3.23503 3.24408 3.27460 3.28956 3.30742 3.35469 3.36449 3.36813 3.38824 3.38856 3.40774 3.45567 3.46303 3.52140 3.54003 3.55170 3.55873 3.60036 3.61167 3.63124 3.64191 3.66519 3.67727 3.69947 3.72122 3.76966 3.78207 3.81109 3.82240 3.83773 3.86910 3.94273 3.98618 3.99660 4.01160 4.02628 4.03568 4.05813 4.09806 4.13995 4.14465 4.15107 4.17134 4.17777 4.21889 4.24523 4.29232 4.32128 4.51907 4.54391 4.60723 4.83844 4.84662 5.10223 5.13702 5.15308 5.29947 5.38423 5.43883 5.64022 5.88455 5.89365 9.78594 9.80175 23.52357 23.58080 23.61686 23.75991 23.78174 23.85769 23.86217 23.93554 23.94733 23.95570 23.95855 23.97023 23.97458 23.99871 24.06317 24.07181 24.08219 24.09502 24.17272 24.17517 24.19206 24.35843 25.93783 25.96479 26.04030 26.12919 26.61351 26.69869 35.88461 49.91125 49.98334 50.01405 215.78409 215.80011 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 0.120188 0.178506 0.284931 -0.180547 0.041657 -0.232464 0.300853 0.518483 0.034315 -0.526638 -0.440138 -1.462682 -0.904715 0.473161 0.447744 0.732503 -0.662590 1.144869 -0.463120 -0.912084 -0.381297 -0.340601 -0.878853 0.086113 0.284356 -0.462400 0.221905 0.074802 0.185523 0.161633 0.150411 0.150465 0.165408 0.126485 0.156314 0.159001 0.151289 0.252180 0.174138 0.149330 0.136821 0.133455 0.130667 0.134537 0.132157 0.120947 0.132980 -0.00000 2.2607 -0.4994 -1.1077 2.5665 -188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789 -5.2070 -2.2102 7.4172 20.7051 0.7649 -2.1789 31.0624 -8.0198 2.5234 103.6940 -89.7023 -10.5818 20.3906 -11.3512 21.1992 -25.5906 -10255.7686 -6437.4121 -1108.2148 524.0144 126.7457 358.9240 -40.1130 -15.4423 -30.6822 -2988.0305 -1808.7505 -1178.7142 97.6373 3.6428 -6.7547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9467815 RMSD=3.180e-10 PG=C01 [X(C22H19Cl2N1O3)] 0 -4.0147164254 -0.143586442 1.4377706775 0 -4.7856421447 0.4510401664 -1.3254088286 0 1.9445680023 -1.7642853324 -0.4966604795 0 0.8937456712 -1.7409350599 1.5128093903 0 1.9121326568 3.3605636188 0.242604003 0 5.0223346411 -3.083837653 -0.6248650213 0 -1.3209155002 -3.3115234503 -0.109295377 0 -1.7134136167 -1.8666402972 0.1069258287 0 -0.3447642774 -2.1966394759 -0.4939735656 0 -1.0597504071 -4.1583215649 1.121939153 0 -1.9244325457 -4.0908807909 -1.2636405253 0 -2.7055813539 -1.1617703946 -0.7211775073 0 0.8533141758 -1.8877752885 0.3143802226 0 -3.6959195958 -0.4019034384 -0.2556717521 0 3.1933740975 -1.3741534109 0.1361641367 0 3.5079987439 0.0705392334 -0.2118226355 0 4.2118699463 -2.3336635782 -0.2977718781 0 2.5765534095 1.0316710242 0.189108513 0 4.6553687699 0.448790162 -0.9058205681 0 2.785279937 2.3675737837 -0.1378765576 0 4.8679869359 1.7982378226 -1.1945355149 0 3.9367479313 2.7600093871 -0.8219713178 0 0.5481353452 3.1048086462 0.2551114027 0 -0.1778247231 3.5692971297 1.3468214226 0 -0.0885787545 2.47712202 -0.8158411406 0 -1.5619562493 3.4038802008 1.3658406309 0 -1.4710265483 2.3125003819 -0.7812268597 0 -2.2123236296 2.7752941104 0.3056668638 0 -1.6591440469 -1.5447032439 1.1401332384 0 -0.2125091064 -2.0364465435 -1.5566967734 0 -0.3680849759 -4.972576885 0.8842893233 0 -1.9989842009 -4.6036717646 1.4628139202 0 -0.6361377933 -3.5777916031 1.9404044579 0 -2.0603189892 -3.4846656612 -2.1608480458 0 -2.9017324334 -4.4899817427 -0.976264019 0 -1.278415336 -4.9336681123 -1.5248015552 0 -2.6292311463 -1.2445422117 -1.7991906025 0 3.0672697912 -1.4773863907 1.2179944009 0 1.6907916702 0.7458686922 0.742398899 0 5.3772370004 -0.2946760467 -1.220487407 0 5.7612885239 2.0972242573 -1.7302522736 0 4.0773291502 3.8086312643 -1.0527878151 0 0.3485497313 4.0538565111 2.1599017124 0 0.4939714173 2.1278253145 -1.6595840337 0 -2.1308294538 3.763938964 2.2153872237 0 -1.974679076 1.8284034192 -1.6096012228 0 -3.2866165487 2.64352599 0.3244228859 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0147,-.1436,1.4378;-4.7856,.451,-1.3254;1.9446,-1.7643,-.4967;.8937,-1.7409,1.5128;1.9121,3.3606,.2426;5.0223,-3.0838,-.6249;-1.3209,-3.3115,-.1093;-1.7134,-1.8666,.1069;-.3448,-2.1966,-.494;-1.0597,-4.1583,1.1219;-1.9244,-4.0909,-1.2636;-2.7056,-1.1618,-.7212;.8533,-1.8878,.3144;-3.6959,-.4019,-.2557;3.1934,-1.3742,.1362;3.508,.0705,-.2118;4.2119,-2.3337,-.2978;2.5766,1.0317,.1891;4.6554,.4488,-.9058;2.7853,2.3676,-.1379;4.868,1.7982,-1.1945;3.9367,2.76,-.822;.5481,3.1048,.2551;-.1778,3.5693,1.3468;-.0886,2.4771,-.8158;-1.562,3.4039,1.3658;-1.471,2.3125,-.7812;-2.2123,2.7753,.3057;-1.6591,-1.5447,1.1401;-.2125,-2.0364,-1.5567;-.3681,-4.9726,.8843;-1.999,-4.6037,1.4628;-.6361,-3.5778,1.9404;-2.0603,-3.4847,-2.1608;-2.9017,-4.49,-.9763;-1.2784,-4.9337,-1.5248;-2.6292,-1.2445,-1.7992;3.0673,-1.4774,1.218;1.6908,.7459,.7424;5.3772,-.2947,-1.2205;5.7613,2.0972,-1.7303;4.0773,3.8086,-1.0528;.3486,4.0539,2.1599;.494,2.1278,-1.6596;-2.1308,3.7639,2.2154;-1.9747,1.8284,-1.6096;-3.2866,2.6435,.3244; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-beta CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2868.0040200054 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 -0.0574789638 0.000000 2.929687 0.000000 6.471612 7.133738 0.000000 5.162379 6.716821 2.267761 0.000000 6.988207 7.468881 5.177996 5.354981 0.000000 9.724599 10.449045 3.351164 4.839244 7.208063 0.000000 4.436868 5.257390 3.634196 3.162704 7.422478 6.368240 0.000000 3.167974 4.106314 3.708857 2.964724 6.362912 6.883850 1.512777 0.000000 4.627657 5.236687 2.329802 2.401822 6.043065 5.441508 1.530952 1.530745 0.000000 4.994965 6.412332 4.168597 3.132520 8.132586 6.418536 1.516975 2.590238 2.640185 0.000000 5.219966 5.368369 4.579353 4.601418 8.515400 7.048386 1.517941 2.621112 2.583774 2.538349 0.000000 2.722424 2.700538 4.694393 4.275662 6.534804 7.963938 2.629285 1.472071 2.587669 3.883962 3.079634 0.000000 5.291684 6.321139 1.365237 1.208068 5.354560 4.437733 2.633218 2.575185 1.477912 3.076906 3.880683 3.776930 0.000000 1.742443 1.749098 5.807690 5.097603 6.771609 9.128912 3.758718 2.491438 3.808951 4.791438 4.214584 1.332240 4.819575 0.000000 7.427317 8.314579 1.453336 2.705175 4.906165 2.616731 4.918583 4.931528 3.686730 5.178070 5.960873 5.964714 2.402384 6.968585 0.000000 7.704431 8.376714 2.427350 3.618026 3.684773 3.523338 5.896378 5.578298 4.479229 6.366044 6.923514 6.355046 3.340544 7.219527 1.518954 0.000000 8.688226 9.474483 2.346147 3.826157 6.164821 1.151783 5.621694 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6.015784 5.490110 7.356350 4.354880 6.404815 4.305006 6.373255 5.426412 2.403906 2.789354 1.392645 2.410244 0.000000 3.612498 3.832040 6.207355 5.612592 4.166252 9.356046 6.165724 4.672897 5.370971 7.075998 7.049111 4.098559 5.580540 3.551161 6.816760 6.348668 8.230179 5.097759 7.351566 5.033787 7.303153 6.251630 2.780516 2.419427 2.420120 1.393581 1.394646 0.000000 2.756889 4.453861 3.964095 2.587400 6.133614 7.079994 2.190234 1.083562 2.196115 2.681530 3.511627 2.169365 2.666836 2.720794 4.958223 5.579978 6.095805 5.048097 6.930585 6.057403 7.696062 7.327647 5.222385 5.328229 4.739999 4.954681 4.313355 4.434492 0.000000 5.196781 5.211010 2.418828 3.276125 6.072833 5.419311 2.224715 2.247040 1.082836 3.520691 2.690216 2.771021 2.158474 4.061840 3.860628 4.482215 4.609594 4.498894 5.504205 5.513183 6.375532 6.384524 5.503974 6.313160 4.575645 6.321344 4.593317 5.533580 3.099590 0.000000 6.076464 7.335748 4.189095 3.525729 8.663278 5.907750 2.157358 3.472902 3.099352 1.094482 2.795212 4.750122 3.366395 5.767586 5.117845 6.454340 5.416375 6.723479 7.604657 8.053965 8.808058 9.013091 8.153495 8.556503 7.646344 8.474801 7.553991 7.985332 3.671867 3.821450 0.000000 4.894504 6.410130 5.239586 4.070092 8.956271 7.481124 2.144983 3.067788 3.515575 1.093934 2.775260 4.137123 4.102511 4.846405 6.257026 7.414817 6.843048 7.369868 8.684366 8.605211 9.757113 9.730209 8.207742 8.374216 7.679815 8.020055 7.290260 7.472191 3.094657 4.347365 1.769354 0.000000 4.843676 6.641943 3.985992 2.428461 7.583995 6.232408 2.177404 2.729507 2.814014 1.089196 3.491256 4.147743 2.778233 4.926589 4.772470 5.925898 5.482743 5.885199 7.232869 7.167477 8.308124 8.289133 6.992844 7.186325 6.675230 7.066187 6.542160 6.746735 2.412556 3.845117 1.769931 1.771404 0.000000 5.285124 4.859540 4.665656 5.026217 8.271283 7.258367 2.187593 2.807338 2.716728 3.497376 1.091303 2.807999 4.143196 3.975966 6.109977 6.887986 6.643509 6.886231 7.883377 7.862630 8.766085 8.760900 7.487461 8.099748 6.421816 7.754867 5.988134 6.730074 3.849789 2.424199 3.788192 3.793002 4.342492 0.000000 5.094845 5.299501 5.580866 5.306449 9.289241 8.055530 2.153922 3.076901 3.468445 2.811646 1.094067 3.343731 4.747380 4.226390 6.935143 7.903631 7.464141 7.865008 9.028079 8.948244 9.997894 9.967497 8.432005 8.818638 7.515325 8.342273 6.954044 7.409647 3.833775 3.686280 3.180240 2.603264 3.804204 1.766883 0.000000 6.261714 6.429268 4.635697 4.913136 9.060773 6.628062 2.153327 3.501202 3.070120 2.766625 1.093542 4.112156 4.147809 5.290738 5.951962 7.048104 6.197488 7.306404 8.035160 8.470261 9.121726 9.321189 8.433356 9.042010 7.539108 8.828982 7.286766 7.978151 4.328038 3.087242 2.575642 3.090949 3.776053 1.765088 1.770003 0.000000 3.689118 2.783806 4.783969 4.860773 6.782323 7.956664 2.973188 2.204316 2.798012 4.414338 2.980805 1.083879 4.124203 2.056773 6.137192 6.474161 7.088096 6.019524 7.531990 6.717461 8.113717 7.752643 5.764778 6.251387 4.612231 5.724013 3.876885 4.556679 3.109789 2.554694 5.119774 4.724578 4.837463 2.339361 3.359218 3.938228 0.000000 7.209844 8.476789 2.069496 2.209204 5.068677 3.130351 4.937806 4.923507 3.884602 4.922290 6.156781 6.098017 2.426219 7.004933 1.094037 2.152834 2.083475 2.755862 3.277622 4.086762 4.448887 4.782570 5.316925 6.001354 5.452889 6.728919 6.241495 6.840449 4.727534 4.332252 4.912166 5.958232 4.318426 6.460489 7.037008 6.193044 6.450407 0.000000 5.816141 6.804921 2.810791 2.722684 2.671220 5.256923 5.124275 4.337931 3.785559 5.635656 6.363033 5.010912 2.796542 5.597337 2.668289 2.160752 4.113552 1.082768 3.404938 2.145394 3.867010 3.398284 2.666029 3.439303 2.931128 4.246654 3.843548 4.420816 4.077620 4.080401 6.079451 6.538427 5.054093 6.355871 7.173507 6.798053 5.392959 2.657771 0.000000 9.762067 10.190742 3.803537 5.446492 5.244841 2.874047 7.429762 7.383117 6.073433 7.864447 8.229667 8.144514 5.035838 9.124940 2.788374 2.155189 2.523282 3.404407 1.082982 3.870124 2.154135 3.400724 6.087209 7.237408 6.141803 8.277730 7.340915 8.327983 7.526337 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7.859123 4.240475 6.398738 3.749798 6.063446 4.841567 2.137464 1.083036 3.395912 2.168648 3.872133 3.410422 6.034454 7.156793 9.144247 8.997202 7.698041 9.016698 9.664214 9.848840 7.253594 6.234844 3.841056 7.458181 6.946902 4.928012 0.000000 5.922937 5.549559 4.313368 5.019084 2.673788 6.981271 5.940010 4.893757 4.556657 7.047451 6.684142 4.683928 4.488954 5.091727 4.772352 3.925914 5.965080 2.992719 4.550225 2.761008 4.410999 3.599161 2.150230 3.401121 1.083178 3.874061 2.160285 3.406679 5.095271 4.225028 7.591452 7.827979 6.840404 6.186737 7.469478 7.281772 4.598559 5.282033 3.018560 5.468784 5.267880 4.004218 4.280095 0.000000 4.407093 5.528161 7.384127 6.320230 4.516650 10.301788 7.491480 6.026879 6.786690 8.068770 8.593278 5.763364 6.667894 5.090175 7.685721 7.164421 9.150222 5.807801 8.172187 5.626350 8.029632 6.859221 3.384374 2.146280 3.874923 1.083969 3.394364 2.151997 5.436942 7.180045 9.011426 8.402420 7.497381 8.467507 8.883025 9.505998 6.438177 7.448927 5.087556 9.200470 8.979506 7.015996 2.496888 4.958009 0.000000 4.163769 3.143153 5.431993 5.542336 4.570064 8.605697 5.394180 4.082655 4.483550 6.643740 5.929599 3.203850 5.050667 3.125710 6.325570 5.924831 7.570805 4.958211 6.808537 5.011376 6.855309 6.035994 3.386880 3.872962 2.146687 3.392008 1.083614 2.149728 4.363307 4.247953 7.419836 7.128248 6.604633 5.342276 6.417362 6.798352 3.147599 6.659189 4.487701 7.662215 7.741577 6.392038 4.955723 2.487245 4.289664 0.000000 3.088312 3.126662 6.889722 6.173426 5.248603 10.136198 6.286072 4.781618 5.722890 7.201395 7.051931 3.988880 6.137737 3.127088 7.626760 7.285233 9.021466 6.082199 8.330996 6.095720 8.337824 7.314696 3.863018 3.401020 3.399314 2.153403 2.151373 1.082506 4.566762 5.906851 8.175347 7.448208 6.952786 6.725705 7.261326 8.053966 4.478723 7.625763 5.343257 9.278046 9.294338 7.581680 4.309576 4.300590 2.483327 2.475087 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:4.069,-.3869,1.2954;4.6411,-.9552,-1.5212;-1.7617,1.936,-.2822;-.6273,1.7237,1.6699;-2.2536,-3.1871,.286;-4.68,3.582,-.2119;1.6674,3.1082,-.0094;1.9097,1.6224,.1393;.5587,2.1199,-.3807;1.5576,3.9307,1.2606;2.2979,3.8617,-1.1665;2.7796,.8472,-.7604;-.627,1.9108,.4764;3.7018,-.0316,-.3705;-3.0148,1.6583,.3996;-3.5008,.27,.0207;-3.9417,2.7373,.0492;-2.662,-.8001,.3425;-4.7136,.0436,-.6267;-3.0301,-2.0925,-.0172;-5.0853,-1.2633,-.9484;-4.2481,-2.3328,-.6549;-.8708,-3.0798,.2382;-.1497,-3.6607,1.2761;-.22,-2.4838,-.8423;1.2435,-3.6455,1.2308;1.1723,-2.4698,-.872;1.9085,-3.0504,.1604;1.8688,1.2691,1.1629;.3605,2.0154,-1.4401;.9485,4.8229,1.0849;2.5547,4.2595,1.5681;1.1118,3.3682,2.0799;2.325,3.279,-2.0888;3.3252,4.1425,-.9158;1.7361,4.7782,-1.367;2.6626,.9786,-1.8299;-2.828,1.7062,1.4765;-1.7256,-.6322,.8595;-5.364,.8717,-.88;-6.0298,-1.4441,-1.4479;-4.5127,-3.3508,-.9126;-.6874,-4.1166,2.0984;-.7996,-2.0421,-1.6437;1.8087,-4.0966,2.0384;1.6866,-2.0113,-1.7084;2.9905,-3.0355,.1293; 0.1941228 0.1190420 0.0824426 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= 1.19D-06 NBF= 1279 NBsUse= 1273 1.00D-06 EigRej= 9.00D-07 NBFU= 1273 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= 1413 1413 1413 1413 1413 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.95209971623 -2051.03674638622 -0.084646669990 -2051.03624459776 0.000501788457 -2051.03734427300 -0.001099675236 -2051.03738399473 -0.000039721735 -2051.03739169059 -0.000007695853 -2051.03739425663 -0.000002566047 -2051.03739447479 -0.000000218161 -2051.03739449771 -0.000000022913 -2051.03739449896 -0.000000001248 -2051.03739449968 -0.000000000720 -2051.03739449925 0.000000000422 -2051.03739450 12 2.043662356818e+03 -1.055450445364e+04 3.591858161277e+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. PT52842.800S 2024-09-21T05:55:44.000 -101.57908 -101.57861 -19.19827 -19.17633 -19.13700 -14.33126 -10.32824 -10.29856 -10.29506 -10.25479 -10.24629 -10.22651 -10.22633 -10.21608 -10.21584 -10.21481 -10.21447 -10.19573 -10.19404 -10.19167 -10.19109 -10.18696 -10.18647 -10.18604 -10.18528 -10.18350 -10.17956 -10.17602 -9.49356 -9.49321 -7.25769 -7.25732 -7.24860 -7.24834 -7.24827 -7.24796 -1.13369 -1.09363 -1.05015 -0.93212 -0.92829 -0.90967 -0.88654 -0.86683 -0.85015 -0.82224 -0.78680 -0.77826 -0.76599 -0.76196 -0.75151 -0.73700 -0.71413 -0.68259 -0.65401 -0.63342 -0.62398 -0.61267 -0.60712 -0.58637 -0.57667 -0.56957 -0.54081 -0.53298 -0.52853 -0.50859 -0.50371 -0.50012 -0.49721 -0.49181 -0.48510 -0.47326 -0.47198 -0.45855 -0.45642 -0.45412 -0.44055 -0.43892 -0.42830 -0.42391 -0.42283 -0.41891 -0.41295 -0.40765 -0.40260 -0.39776 -0.39200 -0.38568 -0.38391 -0.37882 -0.37472 -0.37191 -0.36442 -0.35848 -0.35658 -0.35431 -0.34694 -0.34275 -0.34086 -0.33476 -0.33000 -0.31653 -0.30669 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0.27267 0.27396 0.27652 0.27758 0.28069 0.28301 0.28798 0.28989 0.29072 0.29247 0.29664 0.29825 0.30232 0.30482 0.30953 0.31170 0.31475 0.31718 0.31841 0.32295 0.32442 0.32651 0.32865 0.33288 0.33429 0.33804 0.34012 0.34238 0.34357 0.35137 0.35241 0.35334 0.35557 0.35748 0.35995 0.36220 0.36415 0.36756 0.37211 0.37301 0.38016 0.38422 0.38771 0.38991 0.39492 0.39652 0.39883 0.39951 0.40339 0.40529 0.40867 0.41699 0.41778 0.42263 0.42438 0.42843 0.42932 0.43145 0.43708 0.43956 0.44135 0.44618 0.44904 0.45006 0.45528 0.46116 0.46517 0.46526 0.46756 0.47160 0.47518 0.47954 0.48054 0.48143 0.48527 0.48999 0.49496 0.50424 0.50741 0.50850 0.50983 0.51357 0.51952 0.52215 0.52382 0.52682 0.52964 0.53374 0.53525 0.53795 0.54115 0.54243 0.54457 0.54723 0.55064 0.55205 0.55400 0.55584 0.56188 0.56420 0.56502 0.56854 0.57193 0.57272 0.57380 0.57562 0.57754 0.58470 0.58595 0.58892 0.59058 0.59320 0.59456 0.59787 0.60096 0.60158 0.60558 0.61057 0.61372 0.61563 0.62043 0.62175 0.62310 0.62738 0.62893 0.63197 0.63504 0.63843 0.64240 0.64403 0.65386 0.65609 0.66031 0.66414 0.66739 0.66903 0.67394 0.67750 0.67927 0.68369 0.68513 0.68863 0.69019 0.69710 0.70032 0.70683 0.70750 0.70905 0.71360 0.71501 0.71650 0.72251 0.72511 0.72892 0.73073 0.73465 0.73911 0.74265 0.74922 0.75053 0.76141 0.76475 0.76571 0.76984 0.77134 0.77253 0.77983 0.78328 0.78688 0.79344 0.79506 0.79963 0.80007 0.80721 0.80961 0.81452 0.81908 0.82116 0.82810 0.83024 0.83338 0.83539 0.83831 0.84410 0.84726 0.85378 0.85640 0.86261 0.86438 0.87146 0.87647 0.87844 0.88554 0.88893 0.89174 0.90231 0.90454 0.91049 0.91155 0.91708 0.92070 0.92898 0.93499 0.93919 0.94355 0.94521 0.95054 0.95770 0.96572 0.96747 0.97518 0.98308 0.98879 0.99042 0.99768 0.99829 1.00003 1.00623 1.01145 1.01928 1.02408 1.02997 1.03343 1.03880 1.04701 1.05211 1.05632 1.06340 1.06439 1.06999 1.07508 1.07680 1.08018 1.09117 1.09449 1.09673 1.10173 1.10575 1.11007 1.11321 1.11463 1.12366 1.12428 1.12784 1.13580 1.13618 1.14053 1.14885 1.15095 1.15484 1.15832 1.16068 1.16138 1.16650 1.17410 1.17735 1.17975 1.18379 1.18521 1.19220 1.19598 1.19863 1.20107 1.20439 1.20488 1.20743 1.21312 1.21487 1.21969 1.22077 1.22726 1.23090 1.23520 1.23785 1.24094 1.24526 1.24643 1.25711 1.25816 1.26355 1.26767 1.26997 1.27162 1.27871 1.28282 1.28749 1.28964 1.29195 1.29562 1.30549 1.30668 1.30976 1.30991 1.31644 1.31658 1.32114 1.32309 1.32888 1.33440 1.33502 1.33600 1.34029 1.34369 1.34942 1.35227 1.35384 1.35872 1.36483 1.37055 1.37484 1.37624 1.37784 1.37865 1.38638 1.38823 1.38941 1.39260 1.39546 1.40354 1.40499 1.41008 1.41251 1.42002 1.42296 1.42418 1.42943 1.43290 1.43707 1.43865 1.44309 1.44695 1.45133 1.45855 1.46109 1.46548 1.47056 1.47195 1.47473 1.47816 1.49049 1.49325 1.49658 1.50303 1.50662 1.51351 1.51623 1.52077 1.52319 1.53066 1.53428 1.53784 1.54070 1.54796 1.54980 1.55684 1.56270 1.57012 1.57194 1.57823 1.58088 1.58414 1.59062 1.59724 1.60085 1.60756 1.61137 1.61531 1.61787 1.62421 1.62678 1.63611 1.64156 1.64688 1.65416 1.66010 1.66487 1.67237 1.67965 1.68800 1.69466 1.69912 1.70474 1.71022 1.73361 1.73513 1.73652 1.74587 1.74887 1.75792 1.76257 1.76563 1.77937 1.78482 1.78955 1.79425 1.79817 1.80468 1.81674 1.82732 1.83296 1.83464 1.84386 1.85019 1.85791 1.87147 1.87176 1.88024 1.88496 1.89479 1.89713 1.90234 1.90998 1.92614 1.93150 1.93559 1.93618 1.96011 1.96276 1.96686 1.97743 1.97974 1.98962 1.99449 2.00257 2.00964 2.01375 2.02084 2.02959 2.03537 2.03581 2.04458 2.05403 2.05717 2.06168 2.06669 2.06778 2.07409 2.08042 2.08910 2.09581 2.10225 2.10777 2.11381 2.11618 2.12295 2.12505 2.13450 2.14356 2.14744 2.14903 2.16491 2.16951 2.17535 2.18535 2.18944 2.20072 2.20552 2.21685 2.22177 2.22593 2.22994 2.23477 2.26021 2.26650 2.26953 2.28153 2.28823 2.29720 2.31441 2.31504 2.32233 2.33848 2.35553 2.35745 2.36857 2.37753 2.38435 2.39246 2.39566 2.40052 2.40800 2.41027 2.41151 2.42691 2.43466 2.43522 2.44042 2.44549 2.45405 2.45856 2.46502 2.47518 2.48693 2.49330 2.49740 2.51016 2.51660 2.51921 2.53507 2.54977 2.55124 2.56855 2.59795 2.60326 2.62867 2.63536 2.63952 2.64972 2.65403 2.67439 2.67762 2.68995 2.69434 2.71515 2.73549 2.75645 2.75706 2.76741 2.77166 2.78024 2.78615 2.79234 2.79510 2.79945 2.80416 2.80920 2.81587 2.82374 2.82886 2.83019 2.83871 2.84662 2.85109 2.85200 2.86008 2.86378 2.86591 2.87395 2.88025 2.88432 2.88675 2.89390 2.89890 2.90669 2.91196 2.91994 2.92270 2.92621 2.92718 2.93389 2.93872 2.94690 2.95496 2.95965 2.96246 2.96641 2.97517 2.97752 2.98613 2.99492 2.99973 3.00390 3.00807 3.01474 3.01841 3.02106 3.03056 3.03679 3.03889 3.04302 3.05176 3.05442 3.07329 3.07633 3.08064 3.08458 3.09000 3.09383 3.09950 3.11309 3.11813 3.12014 3.12991 3.13421 3.15486 3.15948 3.16566 3.16666 3.17626 3.18284 3.19861 3.19978 3.20459 3.20821 3.21443 3.22023 3.22547 3.23384 3.24312 3.24661 3.24916 3.25086 3.25565 3.26366 3.26560 3.27239 3.27489 3.28940 3.29704 3.29860 3.30457 3.31022 3.31750 3.32150 3.32448 3.33344 3.33968 3.34676 3.35273 3.36285 3.37306 3.37355 3.37599 3.38323 3.39576 3.40401 3.41170 3.41393 3.41717 3.42397 3.42583 3.44009 3.44179 3.44494 3.45439 3.46914 3.48038 3.48571 3.49825 3.50063 3.50855 3.51472 3.51778 3.53459 3.54084 3.54524 3.55149 3.55573 3.55800 3.56766 3.57795 3.58065 3.58577 3.59363 3.60374 3.60740 3.61549 3.62822 3.63011 3.64313 3.65124 3.65700 3.66377 3.66899 3.67134 3.67925 3.68276 3.68900 3.68965 3.69957 3.70586 3.71154 3.72809 3.73182 3.73486 3.74936 3.75402 3.76643 3.77220 3.78475 3.78912 3.79524 3.80453 3.81268 3.81437 3.82231 3.82414 3.83862 3.85187 3.85820 3.86484 3.87554 3.88172 3.89256 3.89955 3.91491 3.92232 3.93656 3.97670 3.97852 3.98610 3.99374 4.00649 4.01166 4.03240 4.03760 4.05710 4.06399 4.11220 4.11704 4.13359 4.14954 4.16540 4.17532 4.18062 4.18494 4.18855 4.19436 4.20313 4.20864 4.21715 4.22689 4.23859 4.24115 4.26934 4.27246 4.27744 4.29723 4.30033 4.30998 4.31527 4.31874 4.32933 4.33564 4.33810 4.34161 4.34277 4.34926 4.35634 4.35884 4.36394 4.37235 4.37270 4.37814 4.38539 4.38976 4.39683 4.40102 4.40315 4.40910 4.42784 4.43213 4.45557 4.46379 4.46645 4.47883 4.48092 4.48480 4.49342 4.49931 4.50186 4.51108 4.51697 4.52356 4.52741 4.53050 4.54469 4.55126 4.55668 4.56157 4.57112 4.57868 4.58459 4.60049 4.60657 4.62243 4.62716 4.63198 4.65781 4.67514 4.68756 4.69614 4.70728 4.71188 4.72190 4.73881 4.74961 4.76739 4.77047 4.78941 4.80571 4.80891 4.82640 4.84202 4.84751 4.87715 4.88314 4.89445 4.90277 4.95411 4.96983 4.97984 4.98979 5.01361 5.07102 5.09056 5.12869 5.16018 5.17345 5.17604 5.18428 5.18581 5.18911 5.22517 5.23435 5.24258 5.25821 5.27752 5.29585 5.30110 5.31353 5.32952 5.33704 5.36326 5.37282 5.38683 5.39789 5.44349 5.46689 5.47507 5.49517 5.50226 5.53014 5.55564 5.56060 5.56452 5.59341 5.60614 5.61923 5.62746 5.68062 5.69064 5.71217 5.71381 5.73451 5.75233 5.77614 5.78272 5.81250 5.81926 5.82223 5.84226 5.84545 5.88862 5.88962 5.90029 5.92768 5.93895 5.94838 5.95575 5.97179 5.97977 6.00135 6.01011 6.01359 6.03316 6.12140 6.15615 6.20971 6.21060 6.25897 6.35499 6.47664 6.49792 6.60946 6.65060 6.68361 6.77440 6.85382 6.93654 7.02899 7.03893 7.07755 7.08649 7.09279 7.10393 7.12658 7.13357 7.15650 7.16242 7.17134 7.17864 7.18516 7.19968 7.20814 7.21235 7.22451 7.24497 7.26705 7.27178 7.27955 7.28254 7.29644 7.30451 7.32427 7.32658 7.33656 7.34192 7.35262 7.35402 7.36520 7.36787 7.39416 7.40163 7.43054 7.43856 7.44208 7.44796 7.45511 7.46012 7.46510 7.47620 7.48588 7.49778 7.50888 7.53182 7.54619 7.55471 7.57001 7.57994 7.60457 7.62484 7.63458 7.63879 7.65337 7.67264 7.68967 7.69369 7.71065 7.71498 7.73933 7.78602 7.81045 7.82641 7.86280 7.86515 7.88635 7.89318 7.90716 7.93703 7.94109 7.94980 7.95808 7.96384 7.97554 7.98061 8.00843 8.01113 8.02414 8.03193 8.05425 8.08054 8.09925 8.10639 8.12072 8.15307 8.18619 8.20743 8.24609 8.27352 8.27825 8.28797 8.29317 8.29907 8.32525 8.34341 8.38782 8.44354 8.45661 8.48024 8.52153 8.57756 8.58858 8.59938 8.67809 8.71326 8.72591 8.88202 9.01910 9.37662 9.39212 10.05421 10.07689 10.20230 10.21365 10.89134 10.91571 11.17212 14.42097 14.43703 14.46820 14.47598 14.47937 14.48781 14.60153 14.63271 14.69127 14.79959 14.94754 15.07145 15.08993 15.11429 15.20285 23.97734 24.06480 24.07364 24.31234 24.42776 24.56650 24.61398 24.65397 24.73739 24.96401 24.96808 24.97334 24.97881 25.15786 25.25397 25.37742 25.38717 25.40245 25.40753 25.69751 25.79301 25.80810 26.19974 26.27419 26.63488 26.68883 27.85522 28.41175 37.02353 50.23074 50.29045 50.50893 216.07015 216.11344 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 -0.858511 -0.838476 -0.493683 -0.689028 -0.792488 -1.054291 0.363828 0.166940 0.019065 -0.524248 -0.397985 0.315718 0.296701 0.911905 0.537467 0.637529 0.540989 -0.598434 -0.319964 0.515357 -0.098781 -0.247003 0.417468 -0.308828 -0.076079 -0.060846 0.177013 -0.415192 0.155245 0.124378 0.151133 0.141965 0.175879 0.144980 0.151255 0.148363 0.154047 0.221482 0.191754 0.154309 0.138576 0.146629 0.145254 0.149299 0.132912 0.124845 0.121552 -0.00000 2.3099 -0.6077 -1.0849 2.6233 -188.2790 -184.8934 -175.5706 20.9853 0.6826 -2.2130 -5.3647 -1.9790 7.3437 20.9853 0.6826 -2.2130 37.8508 -10.7846 2.7235 102.8722 -90.4767 -9.2362 20.0645 -10.8964 20.3998 -24.6227 -10235.6066 -6420.4828 -1107.1700 525.7361 117.6334 361.3433 -38.0363 -15.7234 -29.0760 -2984.2768 -1804.9926 -1178.7670 95.0854 1.8012 -6.6289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cypermethrin-beta CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0373945 RMSD=7.190e-09 Dipole=-0.9495209,0.1524898,-0.3746918 Quadrupole=-7.3273148,1.7810715,5.5462433,15.027146,0.457194,0.7030203 PG=C01 [X(C22H19Cl2N1O3)] 0 -4.0147164254 -0.143586442 1.4377706775 0 -4.7856421447 0.4510401664 -1.3254088286 0 1.9445680023 -1.7642853324 -0.4966604795 0 0.8937456712 -1.7409350599 1.5128093903 0 1.9121326568 3.3605636188 0.242604003 0 5.0223346411 -3.083837653 -0.6248650213 0 -1.3209155002 -3.3115234503 -0.109295377 0 -1.7134136167 -1.8666402972 0.1069258287 0 -0.3447642774 -2.1966394759 -0.4939735656 0 -1.0597504071 -4.1583215649 1.121939153 0 -1.9244325457 -4.0908807909 -1.2636405253 0 -2.7055813539 -1.1617703946 -0.7211775073 0 0.8533141758 -1.8877752885 0.3143802226 0 -3.6959195958 -0.4019034384 -0.2556717521 0 3.1933740975 -1.3741534109 0.1361641367 0 3.5079987439 0.0705392334 -0.2118226355 0 4.2118699463 -2.3336635782 -0.2977718781 0 2.5765534095 1.0316710242 0.189108513 0 4.6553687699 0.448790162 -0.9058205681 0 2.785279937 2.3675737837 -0.1378765576 0 4.8679869359 1.7982378226 -1.1945355149 0 3.9367479313 2.7600093871 -0.8219713178 0 0.5481353452 3.1048086462 0.2551114027 0 -0.1778247231 3.5692971297 1.3468214226 0 -0.0885787545 2.47712202 -0.8158411406 0 -1.5619562493 3.4038802008 1.3658406309 0 -1.4710265483 2.3125003819 -0.7812268597 0 -2.2123236296 2.7752941104 0.3056668638 0 -1.6591440469 -1.5447032439 1.1401332384 0 -0.2125091064 -2.0364465435 -1.5566967734 0 -0.3680849759 -4.972576885 0.8842893233 0 -1.9989842009 -4.6036717646 1.4628139202 0 -0.6361377933 -3.5777916031 1.9404044579 0 -2.0603189892 -3.4846656612 -2.1608480458 0 -2.9017324334 -4.4899817427 -0.976264019 0 -1.278415336 -4.9336681123 -1.5248015552 0 -2.6292311463 -1.2445422117 -1.7991906025 0 3.0672697912 -1.4773863907 1.2179944009 0 1.6907916702 0.7458686922 0.742398899 0 5.3772370004 -0.2946760467 -1.220487407 0 5.7612885239 2.0972242573 -1.7302522736 0 4.0773291502 3.8086312643 -1.0527878151 0 0.3485497313 4.0538565111 2.1599017124 0 0.4939714173 2.1278253145 -1.6595840337 0 -2.1308294538 3.763938964 2.2153872237 0 -1.974679076 1.8284034192 -1.6096012228 0 -3.2866165487 2.64352599 0.3244228859