Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Prallethrin_RR CONF33 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5546,-.9047,-.1449;-.6087,-.8227,1.7717;5.0451,-1.761,-.7881;-3.0207,-1.3943,-.1573;-2.9831,.0613,.1968;-1.7331,-.6058,-.3287;-3.1646,-2.4067,.9524;-3.7104,-1.811,-1.4343;-3.6509,1.0976,-.6235;-.5739,-.7879,.5696;-4.7218,1.809,-.2663;1.7902,-1.1094,.539;-5.3003,2.8475,-1.18;-5.436,1.6475,1.041;2.687,-2.0423,-.2647;2.5661,.1819,.6431;3.8092,.05,.1648;4.013,-1.3112,-.3619;1.9516,1.3901,1.2474;4.9023,1.0761,.1315;4.5624,2.2355,-.6831;4.2716,3.1897,-1.3499;-2.9523,.254,1.2646;-1.4664,-.3898,-1.3578;-2.6968,-3.355,.6801;-4.2236,-2.6039,1.1289;-2.7269,-2.0751,1.8904;-3.5617,-1.1004,-2.2462;-4.7861,-1.8978,-1.2722;-3.3438,-2.7821,-1.7711;-3.2198,1.2907,-1.6018;1.5918,-1.5,1.5406;2.2902,-2.1933,-1.2708;2.8126,-3.0268,.1862;-6.3381,2.6153,-1.4317;-5.3088,3.8306,-.7027;-4.7405,2.9332,-2.1105;-5.4131,2.5769,1.6153;-6.4901,1.4133,.8737;-5.0217,.8582,1.6642;1.1771,1.7914,.59;2.6779,2.1833,1.4108;1.4675,1.1486,2.1944;5.1421,1.4063,1.1467;5.8095,.6095,-.2603;4.0199,4.0316,-1.9479; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476397/Gau-3776210.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476397/" 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 Prallethrin_RR CONF33 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3407 1.427 1.2031 1.2039 1.4985 1.5195 1.509 1.5099 1.5112 1.4808 1.0855 1.4778 1.0848 1.0919 1.0916 1.0869 1.0892 1.0913 1.0912 1.3344 1.0864 1.4993 1.4984 1.5233 1.5101 1.0933 1.0929 1.0929 1.0893 1.0928 1.0927 1.0878 1.5173 1.092 1.09 1.3385 1.484 1.4736 1.4996 1.0923 1.0878 1.0907 1.4571 1.0942 1.0928 1.1998 1.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 119.0743 118.7023 118.6474 120.7851 115.777 113.1567 122.5168 113.9295 119.2966 113.3876 115.6905 122.1542 114.748 119.4654 116.447 114.0969 111.0019 109.4255 113.0537 107.4017 107.9222 107.8307 112.834 110.2728 110.6821 107.2836 107.7403 107.8322 125.9279 116.38 117.6917 123.6615 110.3089 126.0284 121.0517 123.9612 114.987 110.1709 110.8088 109.4643 104.9284 111.8003 109.606 111.074 111.0957 112.1349 106.5172 107.94 107.8373 110.9098 110.4467 113.3602 106.4393 107.9415 107.4381 104.665 110.9045 113.7432 108.9731 111.1663 107.3451 111.6064 120.7673 127.6105 110.3163 128.1294 121.5539 126.2876 126.1722 107.5399 110.344 112.2331 110.9157 107.2181 106.8107 109.1058 112.759 110.2167 108.7121 109.254 109.4533 106.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2306 179.6923 180.5066 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 1.3341 -179.043 143.8498 -100.4792 20.5207 -141.1173 6.5905 2.9775 150.6853 0.0006 145.1644 -142.7529 2.4108 -151.5057 90.1303 -30.0652 -81.1125 160.5235 40.328 62.5331 -55.8308 -176.0263 36.8723 -83.0734 157.6923 -31.585 -151.5307 89.235 -177.1462 62.908 -56.3263 134.9065 -8.6827 -6.7446 -150.3338 111.077 -69.1375 -176.9177 2.8677 -36.1111 143.6743 133.1872 -47.2009 -156.5771 23.0348 -12.1815 167.4304 179.208 -0.9115 -0.575 179.3055 120.1726 -121.4534 -0.6986 -59.7181 58.656 179.4108 119.1914 -123.0491 -2.4246 -60.9215 56.8379 177.4625 128.8424 11.4743 -109.6335 9.5268 -107.8414 131.0508 -109.2017 133.4302 12.3224 -126.4438 54.8924 -7.5563 173.7798 112.6402 -66.0236 171.1575 -8.6583 -70.158 110.0262 47.9528 -131.863 2.0971 -177.6876 -179.3522 0.8631 -70.4538 170.0331 47.7049 111.1145 -8.3987 -130.7269 -175.4937 4.3223 4.3075 -175.8764 -62.5671 59.8153 175.8716 117.6699 -119.9477 -3.8915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1741.4686950133 46 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= 628 RedAO= T EigKep= 1.38D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.23D-07 NBFU= 627 Berny optimization. local minimum Step number 22 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00120 0.00166 0.00367 0.00629 0.00753 0.00786 0.00788 0.00950 0.01039 0.01110 0.01277 0.01428 0.01657 0.01826 0.02068 0.02109 0.02392 0.02468 0.02787 0.02897 0.02963 0.03267 0.03468 0.04102 0.04500 0.04550 0.04907 0.05189 0.05539 0.05587 0.05716 0.05848 0.05941 0.06309 0.06876 0.06906 0.07061 0.07122 0.07319 0.07416 0.07515 0.07564 0.07927 0.08101 0.08354 0.08427 0.09715 0.09911 0.10178 0.12492 0.14661 0.15225 0.15818 0.15948 0.15992 0.15998 0.15999 0.16000 0.16002 0.16004 0.16006 0.16008 0.16024 0.16037 0.16039 0.16048 0.16089 0.16142 0.16150 0.16349 0.18038 0.18771 0.21773 0.22599 0.23030 0.23154 0.24084 0.24644 0.24899 0.24955 0.25005 0.25100 0.25869 0.26960 0.28343 0.29627 0.30000 0.30094 0.31351 0.31543 0.31855 0.31913 0.32466 0.32691 0.33690 0.34153 0.34324 0.34428 0.34481 0.34487 0.34489 0.34495 0.34531 0.34547 0.34568 0.34590 0.34597 0.34648 0.34674 0.34709 0.34796 0.34866 0.34918 0.34947 0.35017 0.35121 0.35260 0.35365 0.35449 0.35849 0.36802 0.37326 0.38097 0.38202 0.40202 0.53228 0.55808 0.61631 0.98247 1.02820 1.05138 -9.92800765e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A83 A84 A85 A86 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 2.57090 2.74262 2.28980 2.29191 2.85121 2.89725 2.86788 2.86963 2.90413 2.79268 2.04783 2.79188 2.04660 2.06932 2.06849 2.05805 2.06138 2.06832 2.06751 2.53443 2.05389 2.85042 2.84810 2.88852 2.86767 2.06392 2.07214 2.07221 2.06362 2.07159 2.07168 2.05878 2.88541 2.06453 2.06141 2.54286 2.81482 2.79621 2.85237 2.07009 2.05941 2.06662 2.76268 2.07166 2.06936 2.27144 2.00787 2.05689 2.05819 2.09324 2.09467 2.02088 1.97351 2.16351 1.97128 2.08925 1.94870 2.02682 2.13550 2.01609 2.06426 2.04137 1.99049 1.92995 1.90919 1.95879 1.88091 1.88789 1.89514 1.97105 1.92184 1.92103 1.88243 1.88067 1.88420 2.21590 2.02026 2.04700 2.15187 1.92592 2.20534 2.10878 2.18055 1.99386 1.91624 1.93411 1.88402 1.83796 1.97184 1.92019 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-0.00011 -0.00012 -0.00015 -0.00014 0.00010 0.00009 0.00008 0.00008 0.00010 0.00009 0.00007 0.00008 0.00010 0.00011 0.00009 0.00009 -0.00004 -0.00005 -0.00003 -0.00004 0.00004 0.00003 0.00005 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 2.57091 2.74264 2.28980 2.29191 2.85121 2.89726 2.86787 2.86964 2.90412 2.79268 2.04783 2.79188 2.04659 2.06933 2.06849 2.05806 2.06138 2.06832 2.06751 2.53443 2.05390 2.85042 2.84810 2.88852 2.86767 2.06392 2.07215 2.07221 2.06362 2.07159 2.07169 2.05879 2.88541 2.06453 2.06141 2.54286 2.81482 2.79621 2.85236 2.07009 2.05941 2.06663 2.76268 2.07166 2.06936 2.27144 2.00787 2.05690 2.05821 2.09323 2.09469 2.02089 1.97350 2.16350 1.97129 2.08925 1.94871 2.02681 2.13547 2.01609 2.06426 2.04138 1.99051 1.92995 1.90919 1.95880 1.88091 1.88789 1.89513 1.97105 1.92184 1.92103 1.88243 1.88067 1.88420 2.21591 2.02027 2.04700 2.15187 1.92591 2.20534 2.10878 2.18055 1.99386 1.91624 1.93410 1.88402 1.83796 1.97185 1.92021 1.93393 1.93340 1.95760 1.85957 1.88787 1.88792 1.92465 1.92435 1.98499 1.85871 1.88334 1.88284 1.82281 1.92631 1.99321 1.89967 1.93457 1.88555 1.94374 2.10388 2.23550 1.92682 2.24553 2.11080 2.20058 2.20356 1.87905 1.91489 1.95621 1.92692 1.88370 1.85734 1.92164 1.97832 1.91876 1.88052 1.90618 1.91225 1.86427 3.13143 3.14780 3.13689 3.14835 -0.00143 3.12876 2.60183 -1.65833 0.44546 -2.47239 0.13701 0.05467 2.66406 -0.02440 2.53787 -2.49278 0.06950 -2.68109 1.53327 -0.57132 -1.45060 2.76376 0.65917 1.03465 -1.03417 -3.13877 0.65914 -1.44625 2.76170 -0.55483 -2.66022 1.54773 -3.06929 1.10850 -0.96673 2.31751 -0.16856 -0.13524 -2.62130 2.52185 -0.62544 -2.49575 0.64015 -0.07236 3.06354 2.37946 -0.77396 -2.69486 0.43490 -0.19048 2.93929 3.13985 -0.00330 0.00403 -3.13913 2.11155 -2.11157 -0.00017 -1.02864 1.03143 -3.14035 2.12887 -2.10665 0.01067 -1.01420 1.03347 -3.13239 2.23856 0.19947 -1.92867 0.15560 -1.88348 2.27156 -1.94063 2.30347 0.17532 -2.19510 0.95863 -0.12406 3.02967 2.00594 -1.12352 2.99777 -0.14075 -1.22798 1.91668 0.84340 -2.29513 0.03476 -3.09710 -3.12011 0.03122 -1.15376 3.03703 0.88788 2.00218 -0.09021 -2.23936 -3.06862 0.06990 0.06411 -3.08055 -1.12903 1.00974 3.03522 2.02320 -2.12122 -0.09574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001163 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.282239e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3605 1.4513 1.2117 1.2128 1.5088 1.5332 1.5176 1.5185 1.5368 1.4778 1.0837 1.4774 1.083 1.095 1.0946 1.0891 1.0908 1.0945 1.0941 1.3412 1.0869 1.5084 1.5072 1.5285 1.5175 1.0922 1.0965 1.0966 1.092 1.0962 1.0963 1.0895 1.5269 1.0925 1.0909 1.3456 1.4895 1.4797 1.5094 1.0954 1.0898 1.0936 1.4619 1.0963 1.0951 1.202 1.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.8514 117.9256 119.9339 120.0159 115.788 113.0737 123.9601 112.946 119.7051 111.652 116.1284 122.355 115.5135 118.2735 116.962 114.0468 110.5779 109.3884 112.2306 107.7682 108.1683 108.5836 112.9327 110.1136 110.0667 107.8553 107.7542 107.9567 126.962 115.7527 117.2846 123.293 110.3469 126.3565 120.8241 124.9362 114.2397 109.7926 110.8165 107.9465 105.3074 112.9784 110.0187 110.8059 110.7755 112.1622 106.5458 108.167 108.1696 110.2741 110.2571 113.7314 106.4966 107.9076 107.8793 104.439 110.3685 114.2032 108.8422 110.8437 108.0344 111.3675 120.5429 128.0853 110.3986 128.6592 120.9399 126.0836 126.2547 107.6615 109.7139 112.0828 110.4045 107.928 106.4181 110.103 113.3496 109.9363 107.7455 109.216 109.5643 106.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.4191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3545 179.731 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -0.0821 179.2641 149.0762 -95.0118 25.5257 -141.6586 7.85 3.132 152.6406 -1.398 145.4108 -142.8247 3.9841 -153.6182 87.8473 -32.7376 -83.1167 158.3489 37.764 59.2767 -59.2578 -179.8427 37.764 -82.866 158.2317 -31.792 -152.422 88.6757 -175.8589 63.511 -55.3912 132.7811 -9.6578 -7.751 -150.1899 144.5013 -35.8255 -142.9861 36.6871 -4.1367 175.5365 136.3382 -44.3404 -154.3985 24.9229 -10.9099 168.4115 179.8998 -0.1888 0.2309 -179.8576 120.9844 -120.982 -0.0078 -58.936 59.0976 -179.9282 121.9744 -120.703 0.6111 -58.109 59.2136 -179.4723 128.2665 11.4371 -110.4971 8.9206 -107.9088 130.157 -111.1831 131.9875 10.0533 -125.7753 54.9203 -7.1128 173.5829 114.9259 -64.3784 171.7559 -8.069 -70.3638 109.8113 48.3184 -131.5064 1.9937 -177.4477 -178.7675 1.7911 -66.1083 174.0075 50.8688 114.7148 -5.1694 -128.3081 -175.8178 4.0067 3.6737 -176.5018 -64.6865 57.8558 173.9071 115.9238 -121.5338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460237779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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1.094080 4.131267 4.146484 5.393703 5.957945 6.290462 6.326760 6.435985 7.109759 8.058431 7.815259 7.374694 9.436935 9.585223 9.857810 4.316073 3.098467 2.557151 3.072456 3.762210 1.764875 1.770120 0.000000 4.854058 4.932314 9.156095 2.887569 2.181972 2.827918 4.322795 2.843516 1.086873 4.186554 2.077602 6.240220 2.632981 3.485685 7.189104 6.636685 7.692127 8.094811 6.238456 8.682556 8.312213 8.179944 3.113783 2.608679 5.030061 4.598036 4.782350 2.226868 3.167733 3.826017 0.000000 2.067863 2.310736 4.220444 4.933213 5.020991 3.916523 4.883170 6.108140 6.229168 2.478689 7.106458 1.092179 8.405442 7.200128 2.198348 2.151841 3.062620 3.118853 2.928142 4.464737 5.325510 6.195944 4.840209 4.352801 4.800925 5.931154 4.316937 6.425379 7.004021 6.087836 6.618899 0.000000 2.435825 4.466149 2.842131 5.638938 5.991985 4.489215 6.084004 6.196068 6.864776 3.729490 7.967407 2.166209 8.962398 8.574932 1.092503 3.073538 3.076984 2.145333 4.403200 4.432468 5.039292 5.766507 6.338003 4.206749 5.743014 7.162739 6.029363 6.166054 7.271874 5.907853 6.777344 2.981758 0.000000 3.145383 4.456537 2.754004 6.239995 6.676643 5.264781 6.270229 7.010141 7.789229 4.158999 8.850257 2.212144 10.016097 9.220423 1.090851 3.264622 3.243561 2.169487 4.641704 4.615566 5.636877 6.596924 6.785600 5.314492 5.822603 7.341303 6.008851 7.223172 8.014452 6.659673 7.891644 2.408540 1.766756 0.000000 7.790405 7.255962 12.032499 5.617740 4.537666 5.811189 6.649287 5.695181 3.205510 6.915304 2.156988 9.011137 1.096532 2.796256 10.184710 9.081425 10.202182 10.919526 8.218533 10.931944 10.352455 9.998826 4.818881 5.874415 7.608076 6.499263 6.894822 5.303059 5.441308 6.774504 3.405034 9.254899 9.928941 10.926187 0.000000 7.157619 6.873583 11.038048 5.839680 4.536469 5.561812 7.009367 6.128799 3.205189 6.475844 2.156633 8.267633 1.096567 2.797023 9.433282 8.084828 9.108660 9.957822 7.141549 9.663876 8.944683 8.484830 4.791380 5.498477 7.940713 7.122765 7.111257 5.603980 6.182812 7.174711 3.402834 8.633258 9.213511 10.285223 1.757752 0.000000 6.845615 6.819178 10.891856 5.059170 4.087793 4.999112 6.368206 4.942317 2.611315 6.208520 2.170356 8.139314 1.092019 3.483982 9.146081 8.231343 9.236191 9.847545 7.562929 9.976885 9.333683 8.937705 4.696107 4.762111 7.186872 6.438233 6.733294 4.270538 4.943200 5.948853 2.294525 8.559536 8.753635 9.947294 1.772450 1.772507 0.000000 6.500221 5.487470 10.490476 5.322242 3.856228 5.067545 6.053729 6.183031 3.242365 5.547757 2.149010 7.365065 2.781400 1.096237 8.767668 7.153618 8.344880 9.318302 5.982027 8.945983 8.507594 8.311194 3.484661 5.478384 7.092372 6.171077 5.789119 6.072797 6.254255 7.210405 4.115119 7.439675 8.835521 9.499692 3.131826 2.597361 3.786190 0.000000 7.177611 5.944532 11.519404 5.064154 3.845262 5.327011 5.617673 5.742037 3.235594 6.040782 2.148835 8.177079 2.789521 1.096288 9.557524 8.251241 9.514814 10.326785 7.223157 10.292655 9.969136 9.845697 3.508684 5.844224 6.702356 5.425206 5.505223 5.786775 5.512051 6.799951 4.111420 8.138069 9.565712 10.175266 2.605432 3.146692 3.791315 1.756730 0.000000 5.655727 4.246312 9.947823 4.023548 2.711701 4.048474 4.470506 5.081525 2.715580 4.478287 2.186334 6.540195 3.494042 1.089461 7.969685 6.638754 7.938986 8.741582 5.636883 8.782763 8.617051 8.652118 2.039135 4.740227 5.537191 4.542702 4.135488 5.256506 5.121681 6.046254 3.791077 6.429475 8.083778 8.551255 3.806435 3.802596 4.337178 1.767234 1.766959 0.000000 2.819942 3.150015 5.459940 5.144433 4.291528 3.737143 5.824135 6.289066 4.803792 2.955211 5.237677 2.932228 6.235730 5.321024 4.199282 2.125924 3.213985 4.324865 1.095443 3.898217 3.786562 4.090881 4.140231 3.884088 6.289347 6.719329 5.341100 6.171651 7.113774 6.763881 5.241383 3.390945 4.520020 5.090397 7.202571 6.098235 6.487684 5.139673 6.401631 4.909329 0.000000 4.064870 4.331988 5.129554 6.797579 5.984893 5.416508 7.299433 7.994837 6.521089 4.405960 6.824877 3.533307 7.766187 6.702645 4.566686 2.151028 2.731309 4.159417 1.089793 2.828742 2.866597 3.396179 5.691120 5.578832 7.694073 8.210823 6.675395 7.912974 8.828481 8.402926 6.989566 3.871243 5.149432 5.382361 8.711677 7.481849 8.082195 6.346931 7.749760 6.248860 1.767089 0.000000 3.296377 2.778971 5.507944 5.608342 4.918253 4.424744 5.840402 6.964096 5.766669 3.222395 6.168419 2.836901 7.366694 5.907966 4.227678 2.133209 3.288289 4.375055 1.093608 4.017804 4.425892 5.052083 4.441141 4.900110 6.248823 6.725738 5.090865 7.103045 7.728980 7.353099 6.391812 2.734378 4.902592 4.840648 8.217869 7.291864 7.765227 5.777854 6.898293 5.221605 1.753050 1.789663 0.000000 5.327981 6.120400 3.735636 8.719440 8.196477 7.298067 9.112411 9.815164 8.841302 6.127140 9.307575 4.249801 10.217097 9.295536 4.483490 2.903961 2.146760 3.321376 3.211557 1.096276 2.096212 3.197123 7.998058 7.316874 9.249499 10.124473 8.512026 9.732549 10.763625 9.994838 9.162485 4.642028 5.208164 5.114037 11.209786 9.939725 10.403579 8.972168 10.351480 8.807164 4.079460 2.632621 3.815600 0.000000 5.493189 6.827790 2.525657 9.099327 8.769319 7.648366 9.582781 9.999072 9.388803 6.579251 10.019658 4.444570 10.856713 10.244709 4.093734 3.402037 2.117789 2.616057 4.245287 1.095058 2.099672 3.205176 8.765501 7.465723 9.566724 10.648192 9.137166 9.834351 11.025421 10.036827 9.522984 5.067005 4.615284 4.713580 11.901733 10.639637 10.872073 10.006613 11.328877 9.812079 4.928453 3.918772 5.014395 1.759415 0.000000 6.377672 7.650726 5.971050 9.111761 8.276238 7.606092 10.100762 9.822352 8.212918 7.149653 8.450771 6.196716 8.755081 8.818721 6.482396 4.928783 4.536106 5.576733 4.740264 3.726411 2.264490 1.062517 8.423942 7.166940 10.440030 11.014614 9.810477 9.297678 10.725714 10.215782 8.215656 7.050978 6.528079 7.504867 9.807032 8.212611 8.718806 8.289296 9.866880 8.829091 4.617966 4.113907 5.766342 4.217616 4.224181 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6312,-1.0725,-.306;-.5426,-1.1363,1.6297;5.2255,-1.3647,-.899;-2.9725,-1.694,-.2949;-2.9578,-.2413,.1123;-1.6856,-.8788,-.4681;-3.0676,-2.7387,.8018;-3.6662,-2.1141,-1.5788;-3.6452,.8325,-.6349;-.5181,-1.0459,.4216;-4.2492,1.9138,-.1203;1.8847,-1.2148,.4114;-4.9104,2.9301,-1.0176;-4.3407,2.2336,1.3497;2.8956,-1.9641,-.4565;2.5117,.1416,.6761;3.7752,.1957,.2166;4.1377,-1.0762,-.4469;1.7434,1.2062,1.3797;4.768,1.3281,.3189;4.3587,2.5254,-.4133;4.0094,3.5068,-1.013;-2.8827,-.1038,1.1846;-1.4296,-.6224,-1.4887;-2.6168,-3.6817,.4752;-4.1207,-2.9327,1.0284;-2.5683,-2.4224,1.7165;-3.5355,-1.3941,-2.3878;-4.7403,-2.2322,-1.4049;-3.2722,-3.0757,-1.9211;-3.6511,.726,-1.7165;1.6761,-1.7211,1.3563;2.5288,-2.0465,-1.4823;3.1331,-2.9677,-.1011;-5.9752,3.0296,-.775;-4.4641,3.9219,-.877;-4.8251,2.6649,-2.0734;-3.8897,3.2116,1.5544;-5.3904,2.3041,1.6581;-3.8527,1.4991,1.9894;.8996,1.5251,.7582;2.3559,2.0829,1.5893;1.3144,.8169,2.3073;4.9323,1.5873,1.3714;5.7257,.9687,-.072;3.7085,4.3737,-1.5486; 0.4164867 0.1341233 0.1125281 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= 642 639 640 640 642 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-07 NBFU= 627 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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 -1.59120826e+00 4.72587442e-01 2.14181748e-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 8 8 8 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 1 1 1 1 1 0.002053589 -0.000784518 -0.012765674 -0.000608868 -0.000691596 0.014674575 0.013172548 -0.006189465 -0.005692485 -0.003671701 -0.005945529 -0.000140730 -0.003929513 0.006992695 0.004218602 0.007879745 0.001206846 -0.004386331 -0.000296816 -0.002194286 0.003380544 -0.001314090 -0.001026848 -0.003981750 0.002530039 0.000287646 -0.001946306 -0.010408131 0.002210578 -0.004539269 -0.000700274 0.000992913 -0.000036284 0.007952979 -0.002725064 0.005333387 -0.000752695 0.002099596 -0.002375081 -0.001006769 -0.001382034 0.003282107 -0.002021462 -0.005977477 -0.001137585 -0.003085067 0.002550441 0.003342424 0.002432281 -0.000562424 -0.000716842 -0.006960746 0.004169654 0.003233432 -0.000572801 0.002972642 0.001970618 0.003305579 0.001743960 0.000168113 0.001472662 0.000154039 0.000480983 -0.001277009 0.003729453 -0.002856123 0.000962498 -0.000692775 -0.000067985 0.001074311 -0.000170566 0.000983491 0.001044890 -0.001807593 -0.000925030 -0.002268885 -0.000276458 -0.000055767 0.001946829 0.001563461 0.000752648 0.000315534 0.001256671 -0.000722976 -0.002142009 -0.000196297 0.000725529 0.000911428 -0.002026044 -0.000166667 0.000414384 -0.000333194 -0.000867871 -0.002394661 0.000803137 -0.000334836 -0.000539573 0.000918200 -0.000490969 0.000978933 -0.000757972 0.000293629 -0.002426904 -0.000611733 -0.000151700 -0.000109332 0.002058763 0.001445300 0.001094495 -0.000009950 -0.001632738 0.000008592 0.002317563 0.000901103 -0.002323573 -0.000251775 -0.000703474 0.000793957 -0.001202875 0.000760374 -0.001989515 -0.000189898 -0.001428293 0.001404653 0.000901846 -0.000262359 -0.001533289 -0.001445892 0.001295302 -0.000106381 0.000552072 0.001704575 0.000592148 -0.001733964 -0.000832369 0.000097991 -0.000295953 0.000270758 0.014674575 0.003239085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.369173512453 -964.369174143233 -0.000000630781 -964.369174146865 -0.000000003632 -964.369174149524 -0.000000002659 -964.369174149744 -0.000000000220 -964.369174149769 -0.000000000025 -964.369174149870 -0.000000000101 -964.369174149951 -0.000000000080 -964.369174149857 0.000000000093 -964.369174150 9 9.601673152966e+02 -5.725080744666e+03 2.060274235710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT71606.700S Fri Sep 6 05:03:49 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H 0.207907 -0.223130 -0.293449 0.343366 0.417331 0.045439 -0.562927 -0.540655 0.036208 -0.516603 -0.067011 -0.745972 -0.601067 -0.771632 -0.576118 0.452548 0.672166 0.081256 -0.587538 -0.508840 0.879343 -0.959378 0.159179 0.150178 0.142184 0.142923 0.170739 0.134338 0.143328 0.147350 0.103686 0.212084 0.206748 0.192838 0.143397 0.143276 0.133672 0.148587 0.144645 0.135271 0.183436 0.166192 0.183301 0.187603 0.192735 0.151064 -0.00000 -19.17846 -19.11947 -19.11636 -10.31273 -10.26449 -10.25316 -10.21540 -10.20997 -10.20937 -10.19846 -10.19783 -10.19511 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17039 -10.16650 -10.16563 -1.11723 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77015 -0.75441 -0.74273 -0.72114 -0.70398 -0.70069 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52855 -0.50699 -0.49423 -0.48665 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39943 -0.39383 -0.39314 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 -0.02100 -0.00787 0.00033 0.00621 0.00701 0.01158 0.01614 0.01811 0.02213 0.02593 0.02809 0.03247 0.03387 0.03505 0.04062 0.04335 0.04493 0.04899 0.05028 0.05267 0.05769 0.06126 0.06286 0.06767 0.06903 0.07017 0.07335 0.07785 0.08264 0.08677 0.08817 0.08980 0.09445 0.09762 0.10006 0.10392 0.10466 0.11038 0.11353 0.11451 0.11878 0.12191 0.12592 0.13135 0.13264 0.13338 0.13591 0.13922 0.14267 0.14344 0.14976 0.15328 0.15474 0.15953 0.16195 0.16745 0.17020 0.17117 0.17247 0.17341 0.17856 0.18174 0.18333 0.18589 0.18949 0.19090 0.19266 0.19383 0.19926 0.20016 0.20529 0.20567 0.20985 0.21076 0.21533 0.21646 0.21811 0.21987 0.22386 0.22700 0.23002 0.23077 0.23232 0.23652 0.23818 0.24213 0.24358 0.24551 0.24742 0.25194 0.25329 0.25757 0.26020 0.26278 0.26656 0.26973 0.27394 0.27504 0.27683 0.28388 0.28431 0.28617 0.28905 0.29458 0.29844 0.30076 0.30352 0.30449 0.30932 0.31632 0.31964 0.32340 0.32538 0.32993 0.33740 0.34448 0.34628 0.35314 0.35594 0.36201 0.36389 0.36942 0.37080 0.38043 0.38240 0.38784 0.39526 0.39991 0.40314 0.41397 0.42383 0.42676 0.42975 0.43199 0.44119 0.44645 0.44933 0.46088 0.46767 0.47410 0.47807 0.48256 0.48741 0.50005 0.50540 0.51336 0.51863 0.52200 0.53082 0.53804 0.54410 0.55169 0.55770 0.55863 0.57239 0.57549 0.57733 0.57914 0.59069 0.59496 0.60179 0.60564 0.60904 0.61270 0.61827 0.62265 0.62644 0.62954 0.63409 0.63771 0.64766 0.64884 0.65182 0.65493 0.65694 0.66156 0.66430 0.66939 0.67292 0.67871 0.68210 0.68447 0.68916 0.69097 0.69431 0.70190 0.70574 0.70992 0.71128 0.71774 0.72266 0.72423 0.73018 0.73160 0.73441 0.73713 0.74041 0.74718 0.74779 0.75582 0.75809 0.76572 0.77443 0.77502 0.78011 0.78217 0.79212 0.80786 0.81472 0.82615 0.83088 0.83517 0.84719 0.85137 0.85904 0.87958 0.89037 0.90130 0.90594 0.91645 0.92818 0.93202 0.93764 0.95307 0.96486 0.97475 0.98661 0.99604 1.00452 1.01547 1.01978 1.03376 1.03954 1.05264 1.06358 1.07478 1.08080 1.08624 1.09597 1.10063 1.13057 1.14394 1.14891 1.15406 1.17552 1.17641 1.19251 1.20741 1.22034 1.22105 1.23014 1.24043 1.25025 1.26262 1.27391 1.27627 1.28517 1.29924 1.30409 1.31999 1.32485 1.34289 1.35273 1.35828 1.37049 1.37318 1.37817 1.39696 1.39876 1.40982 1.41411 1.42731 1.43972 1.44666 1.45050 1.45549 1.45824 1.46122 1.46840 1.48606 1.49165 1.49473 1.49959 1.50746 1.51299 1.51884 1.53868 1.54212 1.54893 1.55363 1.56260 1.57325 1.57809 1.58137 1.59081 1.59461 1.59971 1.60414 1.60568 1.61248 1.61807 1.62447 1.63440 1.64671 1.65180 1.65494 1.65708 1.66230 1.67276 1.68297 1.68466 1.68909 1.69618 1.70598 1.70859 1.71253 1.72356 1.72444 1.73564 1.73824 1.74194 1.74769 1.75269 1.76729 1.77182 1.78520 1.79247 1.79636 1.82148 1.82631 1.83556 1.84523 1.85175 1.86336 1.86527 1.87490 1.88759 1.89123 1.89329 1.90008 1.90573 1.91553 1.95096 1.95611 1.96469 1.98318 1.98914 1.99805 1.99864 2.01859 2.02793 2.03282 2.05049 2.05142 2.05683 2.06946 2.08429 2.08630 2.09839 2.10537 2.10942 2.12899 2.13442 2.14032 2.15517 2.16832 2.17650 2.18040 2.20622 2.21212 2.23308 2.23638 2.24704 2.27549 2.30112 2.31099 2.31842 2.32932 2.33607 2.35428 2.37050 2.38117 2.40130 2.41912 2.42923 2.44052 2.45913 2.46224 2.47200 2.47455 2.48249 2.48972 2.49632 2.50659 2.51096 2.51978 2.53159 2.53635 2.53927 2.54435 2.55164 2.55699 2.55898 2.57326 2.58422 2.59466 2.60040 2.60707 2.61752 2.61905 2.62626 2.63116 2.64284 2.64803 2.65614 2.66281 2.68203 2.68473 2.68672 2.70108 2.71422 2.72022 2.72647 2.73821 2.74405 2.76567 2.77816 2.77948 2.78808 2.80892 2.82457 2.83328 2.84696 2.85042 2.86665 2.87076 2.87676 2.87983 2.88754 2.89278 2.89943 2.90545 2.91247 2.93179 2.94215 2.94559 2.95995 2.98053 2.99842 3.01499 3.02584 3.03365 3.03895 3.04420 3.06599 3.08009 3.08164 3.09506 3.11117 3.11887 3.14129 3.15407 3.16442 3.18534 3.20379 3.21152 3.22722 3.25250 3.25869 3.28012 3.29975 3.32928 3.35593 3.37047 3.37066 3.38239 3.44877 3.48626 3.52441 3.55872 3.57972 3.62024 3.64483 3.67047 3.69185 3.70023 3.74714 3.75508 3.78751 3.79605 3.81136 3.81344 3.82188 3.82819 3.83360 3.84160 3.84267 3.86599 3.87405 3.91733 4.03256 4.08351 4.13878 4.14783 4.16279 4.21783 4.26196 4.26956 4.29819 4.39070 4.39977 4.51835 4.56265 4.58780 5.07862 5.10186 5.13881 5.22668 5.30288 5.39425 5.66118 5.74810 5.90680 23.55498 23.64108 23.68734 23.79782 23.82069 23.85690 23.87830 23.88554 23.89641 23.92868 23.94251 23.96157 23.98096 23.98457 23.98569 24.01614 24.20241 24.24310 25.13751 49.92652 50.02817 50.03408 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 O O O 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 H H H H H 0.182239 -0.211880 -0.292582 0.298824 0.685314 -0.004232 -0.535340 -0.517219 -0.215037 -0.717706 0.148877 -0.607514 -0.606280 -0.762586 -0.595956 0.503284 0.626031 0.089665 -0.648640 -0.494570 0.840252 -0.973105 0.139913 0.157172 0.140313 0.144124 0.166231 0.127724 0.149188 0.150021 0.092344 0.211232 0.208816 0.192246 0.146206 0.144215 0.135138 0.148030 0.150151 0.137803 0.183686 0.166171 0.187304 0.185516 0.193214 0.151405 -0.00000 -1.62332517e+00 4.36446616e-01 2.33747116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1261 1.1093 0.5941 4.3137 -149.8319 -128.0585 -134.7339 3.3596 12.0467 0.2867 -12.2905 9.4829 2.8076 3.3596 12.0467 0.2867 -172.6768 -4.5819 -4.9825 -17.2867 36.3402 60.9999 -2.8416 5.7864 -8.5908 -15.5676 -10611.0748 -2749.8537 -863.6051 119.6957 277.8296 -36.8468 -71.8324 15.6938 7.5665 -2166.0719 -1785.3265 -611.7266 -39.6069 -22.4161 3.8922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3691741 1.686E-9 2.115E-6 -9.2753749,7.0346232,2.2407517,3.0227454,8.7104853,-0.0514556 C01 [X(C19H24O3)] -1.6233619 0.454547 0.1959362 -0.000001531 -0.000001482 -0.000001802 -0.000000158 -0.000000086 -0.000001082 0.000000527 0.000000579 -0.000000966 0.000005881 0.000000771 0.000007520 0.000002821 -0.000001737 -0.000002643 -0.000004920 0.000004431 -0.000007831 -0.000002484 -0.000001353 -0.000004319 -0.000003872 -0.000000800 -0.000002619 0.000000803 -0.000001900 0.000003491 0.000001036 0.000000150 0.000004870 0.000000659 0.000001561 0.000001176 0.000002647 0.000002003 0.000003453 0.000001359 -0.000000718 -0.000000331 0.000000342 -0.000000135 -0.000003734 -0.000000917 0.000003675 -0.000002254 -0.000003536 -0.000004941 0.000000450 0.000002661 0.000007474 0.000002630 0.000001025 -0.000005560 0.000000213 0.000001616 -0.000001082 -0.000004820 -0.000003808 -0.000002396 -0.000000819 0.000001186 0.000000887 0.000000135 -0.000000270 -0.000001248 -0.000000819 -0.000000951 0.000001824 0.000000218 -0.000000027 0.000000122 0.000000451 0.000000697 -0.000000066 -0.000000335 -0.000000527 -0.000000332 -0.000000060 -0.000000794 -0.000000328 0.000000943 0.000000752 0.000000725 -0.000000919 -0.000000353 0.000001027 0.000000074 0.000000088 -0.000000392 0.000000128 -0.000000327 0.000000540 -0.000001442 -0.000000776 -0.000001453 -0.000000874 0.000000136 -0.000002214 -0.000000234 0.000000301 -0.000000543 0.000000517 -0.000001113 0.000000678 0.000000386 0.000000065 0.000000953 0.000000638 0.000000031 0.000000391 -0.000000219 0.000000226 0.000000458 0.000000586 -0.000000913 0.000000033 0.000001339 0.000000259 -0.000000728 0.000001267 -0.000000261 0.000000895 0.000002014 0.000000758 0.000000578 0.000001322 -0.000000348 -0.000000384 0.000001682 0.000000623 0.000000100 0.000000881 0.000001136 -0.000000419 0.000000203 0.000000254 0.000000441 0.000001536 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.0738,-.2525;-.7042,-1.033,1.6729;5.0855,-1.415,-.7871;-3.1191,-1.6792,-.2428;-3.1014,-.2075,.0892;-1.827,-.8793,-.4458;-3.2288,-2.6656,.9053;-3.8031,-2.1621,-1.5097;-3.7772,.8292,-.7186;-.6683,-1.0051,.4621;-4.3808,1.938,-.266;1.7337,-1.1841,.4828;-5.0293,2.9095,-1.2205;-4.4842,2.3335,1.1846;2.7489,-1.9813,-.336;2.3644,.1815,.6831;3.6323,.2068,.2332;3.995,-1.0992,-.3606;1.5947,1.2841,1.3239;4.6293,1.3388,.2862;4.232,2.4985,-.5104;3.8927,3.4491,-1.1631;-3.0354,-.0153,1.1536;-1.5606,-.6769,-1.4759;-2.7794,-3.626,.6319;-4.2849,-2.8434,1.1319;-2.7364,-2.3046,1.8071;-3.6618,-1.4852,-2.3534;-4.8793,-2.2666,-1.3399;-3.4104,-3.1416,-1.7983;-3.7738,.6671,-1.7934;1.5142,-1.6402,1.4506;2.391,-2.1149,-1.3595;2.9786,-2.9662,.0728;-6.0957,3.0256,-.9932;-4.5798,3.9053,-1.127;-4.9357,2.5898,-2.2604;-4.0306,3.3189,1.343;-5.5362,2.4241,1.4793;-4.0053,1.6309,1.8658;.758,1.574,.679;2.2093,2.1679,1.4937;1.1555,.9449,2.2663;4.7852,1.6512,1.3254;5.5888,.9558,-.0768;3.6005,4.2885,-1.7454; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Prallethrin_RR CONF33 gas EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.0738,-.2525;-.7042,-1.033,1.6729;5.0855,-1.415,-.7871;-3.1191,-1.6792,-.2428;-3.1014,-.2075,.0892;-1.827,-.8793,-.4458;-3.2288,-2.6656,.9053;-3.8031,-2.1621,-1.5097;-3.7772,.8292,-.7186;-.6683,-1.0051,.4621;-4.3808,1.938,-.266;1.7337,-1.1841,.4828;-5.0293,2.9095,-1.2205;-4.4842,2.3335,1.1846;2.7489,-1.9813,-.336;2.3644,.1815,.6831;3.6323,.2068,.2332;3.995,-1.0992,-.3606;1.5947,1.2841,1.3239;4.6293,1.3388,.2862;4.232,2.4985,-.5104;3.8927,3.4491,-1.1631;-3.0354,-.0153,1.1536;-1.5606,-.6769,-1.4759;-2.7794,-3.626,.6319;-4.2849,-2.8434,1.1319;-2.7364,-2.3046,1.8071;-3.6618,-1.4852,-2.3534;-4.8793,-2.2666,-1.3399;-3.4104,-3.1416,-1.7983;-3.7738,.6671,-1.7934;1.5142,-1.6402,1.4506;2.391,-2.1149,-1.3595;2.9786,-2.9662,.0728;-6.0957,3.0256,-.9932;-4.5798,3.9053,-1.127;-4.9357,2.5898,-2.2604;-4.0306,3.3189,1.343;-5.5362,2.4241,1.4793;-4.0053,1.6309,1.8658;.758,1.574,.679;2.2093,2.1679,1.4937;1.1555,.9449,2.2663;4.7852,1.6512,1.3254;5.5888,.9558,-.0768;3.6005,4.2885,-1.7454; Optimization Prallethrin_RR CONF33 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3605 1.4513 1.2117 1.2128 1.5088 1.5332 1.5176 1.5185 1.5368 1.4778 1.0837 1.4774 1.083 1.095 1.0946 1.0891 1.0908 1.0945 1.0941 1.3412 1.0869 1.5084 1.5072 1.5285 1.5175 1.0922 1.0965 1.0966 1.092 1.0962 1.0963 1.0895 1.5269 1.0925 1.0909 1.3456 1.4895 1.4797 1.5094 1.0954 1.0898 1.0936 1.4619 1.0963 1.0951 1.202 1.0625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.8514 117.9256 119.9339 120.0159 115.788 113.0737 123.9601 112.946 119.7051 111.652 116.1284 122.355 115.5135 118.2735 116.962 114.0468 110.5779 109.3884 112.2306 107.7682 108.1683 108.5836 112.9327 110.1136 110.0667 107.8553 107.7542 107.9567 126.962 115.7527 117.2846 123.293 110.3469 126.3565 120.8241 124.9362 114.2397 109.7926 110.8165 107.9465 105.3074 112.9784 110.0187 110.8059 110.7755 112.1622 106.5458 108.167 108.1696 110.2741 110.2571 113.7314 106.4966 107.9076 107.8793 104.439 110.3685 114.2032 108.8422 110.8437 108.0344 111.3675 120.5429 128.0853 110.3986 128.6592 120.9399 126.0836 126.2547 107.6615 109.7139 112.0828 110.4045 107.928 106.4181 110.103 113.3496 109.9363 107.7455 109.216 109.5643 106.8153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.4191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3545 179.731 180.3886 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 -0.0821 179.2641 149.0762 -95.0118 25.5257 -141.6586 7.85 3.132 152.6406 -1.398 145.4108 -142.8247 3.9841 -153.6182 87.8473 -32.7376 -83.1167 158.3489 37.764 59.2767 -59.2578 -179.8427 37.764 -82.866 158.2317 -31.792 -152.422 88.6757 -175.8589 63.511 -55.3912 132.7811 -9.6578 -7.751 -150.1899 144.5013 -35.8255 -142.9861 36.6871 -4.1367 175.5365 136.3382 -44.3404 -154.3985 24.9229 -10.9099 168.4115 179.8998 -0.1888 0.2309 -179.8576 120.9844 -120.982 -0.0078 -58.936 59.0976 -179.9282 121.9744 -120.703 0.6111 -58.109 59.2136 -179.4723 128.2665 11.4371 -110.4971 8.9206 -107.9088 130.157 -111.1831 131.9875 10.0533 -125.7753 54.9203 -7.1128 173.5829 114.9259 -64.3784 171.7559 -8.069 -70.3638 109.8113 48.3184 -131.5064 1.9937 -177.4477 -178.7675 1.7911 -66.1083 174.0075 50.8688 114.7148 -5.1694 -128.3081 -175.8178 4.0067 3.6737 -176.5018 -64.6865 57.8558 173.9071 115.9238 -121.5338 -5.4825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00107 0.00110 0.00145 0.00149 0.00179 0.00243 0.00257 0.00271 0.00665 0.00799 0.01309 0.01376 0.01441 0.01744 0.01876 0.01917 0.01987 0.02115 0.02401 0.02413 0.02843 0.02907 0.03494 0.03727 0.03897 0.04077 0.04355 0.04434 0.04552 0.04609 0.04634 0.04741 0.05209 0.05362 0.05523 0.05633 0.05712 0.05842 0.06003 0.06146 0.06247 0.06315 0.06469 0.06475 0.06633 0.06778 0.08890 0.08957 0.09353 0.09612 0.11941 0.12039 0.12098 0.12325 0.12358 0.12560 0.13044 0.13159 0.13235 0.13713 0.14021 0.14088 0.14115 0.14285 0.14388 0.14604 0.14674 0.15018 0.15678 0.15715 0.16058 0.17111 0.17299 0.18143 0.18265 0.18735 0.18969 0.19814 0.20450 0.20938 0.21246 0.22442 0.22955 0.23356 0.23745 0.25583 0.25965 0.26103 0.27926 0.28282 0.29826 0.30504 0.31585 0.31741 0.31799 0.32106 0.32178 0.32268 0.32396 0.32605 0.32728 0.32759 0.32792 0.32937 0.33081 0.33303 0.33353 0.33527 0.33587 0.33697 0.33989 0.34074 0.34177 0.34211 0.34374 0.34547 0.34713 0.34857 0.35007 0.35091 0.35584 0.35745 0.37102 0.38763 0.41222 0.46417 0.54361 0.61464 0.82414 0.83162 1.08943 Angle between quadratic step and forces= 75.95 degrees. 1 2 0.00028024 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A83 A84 A85 A86 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 2.57090 2.74262 2.28980 2.29191 2.85121 2.89725 2.86788 2.86963 2.90413 2.79268 2.04783 2.79188 2.04660 2.06932 2.06849 2.05805 2.06138 2.06832 2.06751 2.53443 2.05389 2.85042 2.84810 2.88852 2.86767 2.06392 2.07214 2.07221 2.06362 2.07159 2.07168 2.05878 2.88541 2.06453 2.06141 2.54286 2.81482 2.79621 2.85237 2.07009 2.05941 2.06662 2.76268 2.07166 2.06936 2.27144 2.00787 2.05689 2.05819 2.09324 2.09467 2.02088 1.97351 2.16351 1.97128 2.08925 1.94870 2.02682 2.13550 2.01609 2.06426 2.04137 1.99049 1.92995 1.90919 1.95879 1.88091 1.88789 1.89514 1.97105 1.92184 1.92103 1.88243 1.88067 1.88420 2.21590 2.02026 2.04700 2.15187 1.92592 2.20534 2.10878 2.18055 1.99386 1.91624 1.93411 1.88402 1.83796 1.97184 1.92019 1.93393 1.93340 1.95760 1.85957 1.88787 1.88792 1.92465 1.92435 1.98499 1.85872 1.88334 1.88285 1.82280 1.92629 1.99322 1.89965 1.93459 1.88556 1.94373 2.10387 2.23551 1.92682 2.24553 2.11080 2.20057 2.20356 1.87905 1.91487 1.95621 1.92692 1.88370 1.85735 1.92166 1.97832 1.91875 1.88051 1.90618 1.91226 1.86428 3.13145 3.14778 3.13690 3.14837 -0.00143 3.12875 2.60187 -1.65827 0.44551 -2.47241 0.13701 0.05466 2.66408 -0.02440 2.53790 -2.49276 0.06954 -2.68114 1.53322 -0.57138 -1.45066 2.76371 0.65911 1.03457 -1.03424 -3.13885 0.65911 -1.44628 2.76166 -0.55487 -2.66027 1.54768 -3.06932 1.10848 -0.96676 2.31747 -0.16856 -0.13528 -2.62131 2.52202 -0.62527 -2.49558 0.64031 -0.07220 3.06369 2.37955 -0.77389 -2.69476 0.43499 -0.19041 2.93933 3.13984 -0.00329 0.00403 -3.13911 2.11158 -2.11153 -0.00014 -1.02863 1.03145 -3.14034 2.12885 -2.10667 0.01067 -1.01419 1.03347 -3.13238 2.23867 0.19961 -1.92854 0.15569 -1.88336 2.27167 -1.94051 2.30362 0.17546 -2.19519 0.95854 -0.12414 3.02959 2.00584 -1.12362 2.99771 -0.14083 -1.22808 1.91657 0.84332 -2.29522 0.03480 -3.09705 -3.12008 0.03126 -1.15381 3.03700 0.88783 2.00215 -0.09022 -2.23940 -3.06860 0.06993 0.06412 -3.08054 -1.12899 1.00977 3.03525 2.02325 -2.12116 -0.09569 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00001 -0.00006 0.00002 -0.00002 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00005 -0.00004 0.00005 -0.00005 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00005 0.00003 0.00006 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00006 -0.00004 -0.00008 0.00016 0.00016 0.00016 0.00017 0.00017 0.00017 0.00020 0.00019 0.00020 0.00023 0.00023 0.00023 0.00025 0.00025 0.00025 0.00022 0.00022 0.00022 0.00009 0.00004 0.00008 0.00003 -0.00015 -0.00013 -0.00014 -0.00013 -0.00012 -0.00010 -0.00015 -0.00012 -0.00017 -0.00014 -0.00011 -0.00009 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00006 0.00006 0.00006 0.00004 0.00004 0.00003 -0.00030 -0.00040 -0.00038 -0.00026 -0.00035 -0.00033 -0.00032 -0.00042 -0.00040 0.00025 0.00022 0.00021 0.00018 0.00026 0.00023 0.00022 0.00023 0.00031 0.00032 0.00029 0.00030 -0.00007 -0.00011 -0.00003 -0.00007 -0.00002 -0.00004 -0.00001 -0.00006 -0.00007 -0.00005 -0.00010 -0.00011 -0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00006 0.00002 -0.00002 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00005 -0.00004 0.00005 -0.00005 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00005 0.00003 0.00006 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00006 -0.00004 -0.00008 0.00016 0.00016 0.00016 0.00017 0.00017 0.00017 0.00020 0.00019 0.00020 0.00023 0.00023 0.00023 0.00025 0.00025 0.00025 0.00022 0.00022 0.00022 0.00009 0.00004 0.00008 0.00003 -0.00015 -0.00013 -0.00014 -0.00013 -0.00012 -0.00010 -0.00015 -0.00012 -0.00017 -0.00014 -0.00011 -0.00009 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00006 0.00006 0.00006 0.00004 0.00004 0.00003 -0.00030 -0.00040 -0.00038 -0.00026 -0.00035 -0.00033 -0.00032 -0.00042 -0.00040 0.00025 0.00022 0.00021 0.00018 0.00026 0.00023 0.00022 0.00023 0.00031 0.00032 0.00029 0.00030 -0.00007 -0.00011 -0.00003 -0.00007 -0.00002 -0.00004 -0.00001 -0.00006 -0.00007 -0.00005 -0.00010 -0.00011 -0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 2.57090 2.74265 2.28980 2.29191 2.85121 2.89725 2.86787 2.86965 2.90411 2.79268 2.04783 2.79190 2.04659 2.06933 2.06849 2.05806 2.06138 2.06832 2.06751 2.53443 2.05390 2.85043 2.84810 2.88853 2.86767 2.06392 2.07215 2.07221 2.06362 2.07159 2.07169 2.05879 2.88541 2.06453 2.06142 2.54286 2.81482 2.79622 2.85236 2.07008 2.05941 2.06663 2.76268 2.07166 2.06936 2.27144 2.00787 2.05690 2.05823 2.09321 2.09470 2.02089 1.97349 2.16349 1.97130 2.08926 1.94871 2.02681 2.13544 2.01611 2.06425 2.04141 1.99051 1.92995 1.90919 1.95880 1.88091 1.88789 1.89513 1.97105 1.92184 1.92102 1.88244 1.88067 1.88421 2.21591 2.02027 2.04699 2.15187 1.92592 2.20533 2.10878 2.18055 1.99386 1.91622 1.93408 1.88401 1.83797 1.97186 1.92023 1.93393 1.93340 1.95760 1.85957 1.88787 1.88792 1.92465 1.92436 1.98499 1.85871 1.88334 1.88284 1.82283 1.92635 1.99318 1.89970 1.93454 1.88554 1.94375 2.10389 2.23548 1.92682 2.24553 2.11080 2.20058 2.20355 1.87905 1.91491 1.95621 1.92692 1.88370 1.85734 1.92164 1.97832 1.91876 1.88052 1.90617 1.91226 1.86427 3.13144 3.14779 3.13689 3.14834 -0.00147 3.12873 2.60192 -1.65824 0.44556 -2.47237 0.13701 0.05467 2.66405 -0.02442 2.53784 -2.49280 0.06946 -2.68099 1.53338 -0.57122 -1.45049 2.76388 0.65928 1.03477 -1.03405 -3.13865 0.65934 -1.44605 2.76190 -0.55462 -2.66002 1.54793 -3.06910 1.10869 -0.96654 2.31756 -0.16852 -0.13520 -2.62128 2.52187 -0.62541 -2.49572 0.64018 -0.07232 3.06359 2.37940 -0.77401 -2.69493 0.43484 -0.19053 2.93925 3.13987 -0.00330 0.00404 -3.13912 2.11153 -2.11158 -0.00018 -1.02865 1.03142 -3.14036 2.12891 -2.10660 0.01072 -1.01416 1.03351 -3.13235 2.23837 0.19922 -1.92891 0.15544 -1.88371 2.27134 -1.94084 2.30320 0.17507 -2.19494 0.95876 -0.12393 3.02977 2.00609 -1.12339 2.99793 -0.14060 -1.22777 1.91689 0.84360 -2.29492 0.03473 -3.09715 -3.12011 0.03119 -1.15383 3.03697 0.88782 2.00210 -0.09030 -2.23945 -3.06870 0.06982 0.06405 -3.08061 -1.12898 1.00979 3.03526 2.02322 -2.12120 -0.09572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001026 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.234916e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3605 1.4513 1.2117 1.2128 1.5088 1.5332 1.5176 1.5185 1.5368 1.4778 1.0837 1.4774 1.083 1.095 1.0946 1.0891 1.0908 1.0945 1.0941 1.3412 1.0869 1.5084 1.5072 1.5285 1.5175 1.0922 1.0965 1.0966 1.092 1.0962 1.0963 1.0895 1.5269 1.0925 1.0909 1.3456 1.4895 1.4797 1.5094 1.0954 1.0898 1.0936 1.4619 1.0963 1.0951 1.202 1.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.8514 117.9256 119.9339 120.0159 115.788 113.0737 123.9601 112.946 119.7051 111.652 116.1284 122.355 115.5135 118.2735 116.962 114.0468 110.5779 109.3884 112.2306 107.7682 108.1683 108.5836 112.9327 110.1136 110.0667 107.8553 107.7542 107.9567 126.962 115.7527 117.2846 123.293 110.3469 126.3565 120.8241 124.9362 114.2397 109.7926 110.8165 107.9465 105.3074 112.9784 110.0187 110.8059 110.7755 112.1622 106.5458 108.167 108.1696 110.2741 110.2571 113.7314 106.4966 107.9076 107.8793 104.439 110.3685 114.2032 108.8422 110.8437 108.0344 111.3675 120.5429 128.0853 110.3986 128.6592 120.9399 126.0836 126.2547 107.6615 109.7139 112.0828 110.4045 107.928 106.4181 110.103 113.3496 109.9363 107.7455 109.216 109.5643 106.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.4191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3545 179.731 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 -0.0821 179.2641 149.0762 -95.0118 25.5257 -141.6586 7.85 3.132 152.6406 -1.398 145.4108 -142.8247 3.9841 -153.6182 87.8473 -32.7376 -83.1167 158.3489 37.764 59.2767 -59.2578 -179.8427 37.764 -82.866 158.2317 -31.792 -152.422 88.6757 -175.8589 63.511 -55.3912 132.7811 -9.6578 -7.751 -150.1899 144.5013 -35.8255 -142.9861 36.6871 -4.1367 175.5365 136.3382 -44.3404 -154.3985 24.9229 -10.9099 168.4115 179.8998 -0.1888 0.2309 -179.8576 120.9844 -120.982 -0.0078 -58.936 59.0976 -179.9282 121.9744 -120.703 0.6111 -58.109 59.2136 -179.4723 128.2665 11.4371 -110.4971 8.9206 -107.9088 130.157 -111.1831 131.9875 10.0533 -125.7753 54.9203 -7.1128 173.5829 114.9259 -64.3784 171.7559 -8.069 -70.3638 109.8113 48.3184 -131.5064 1.9937 -177.4477 -178.7675 1.7911 -66.1083 174.0075 50.8688 114.7148 -5.1694 -128.3081 -175.8178 4.0067 3.6737 -176.5018 -64.6865 57.8558 173.9071 115.9238 -121.5338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1740.3157368535 46 46 46 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 -0.0457173437 0.000000 2.264703 0.000000 4.641676 6.302244 0.000000 3.656877 3.149490 8.226825 0.000000 3.707636 2.989378 8.321763 1.508795 0.000000 2.330512 2.402792 6.941594 1.533159 1.536801 0.000000 4.205272 3.102960 8.576486 1.517616 2.593133 2.642273 0.000000 4.601339 4.583330 8.949105 1.518544 2.620883 2.585007 2.532888 0.000000 4.693059 4.316313 9.142660 2.636578 1.477822 2.607021 3.892447 3.094178 0.000000 1.360462 1.211711 5.902066 2.637737 2.587549 1.477397 3.083847 3.879865 3.797885 0.000000 5.724515 5.109184 10.056108 3.831022 2.523125 3.806761 4.887926 4.323307 1.341161 4.793199 0.000000 1.451332 2.717114 3.591706 4.931645 4.948480 3.692409 5.196166 5.965097 5.988909 2.408754 6.906228 0.000000 6.872870 6.528470 11.008981 5.065620 3.891942 5.020881 6.232278 5.225651 2.479332 6.096957 1.508380 8.086830 0.000000 6.196068 5.085267 10.465085 4.472474 3.093329 4.476725 5.161835 5.285206 2.526915 5.121461 1.507150 7.178347 2.532466 0.000000 2.438275 4.105964 2.446162 5.876486 6.128101 4.708004 6.143500 6.658738 7.115836 3.642396 8.136255 1.528540 9.230489 8.558460 0.000000 2.444291 3.445421 3.480652 5.864114 5.511741 4.468484 6.280074 6.952568 6.332725 3.264035 7.034481 1.517508 8.107514 7.196219 2.421568 0.000000 3.430254 4.734460 2.404786 7.025992 6.748018 5.607537 7.468424 7.995866 7.496280 4.473930 8.213205 2.366754 9.189185 8.444280 2.427303 1.345622 0.000000 3.509394 5.120714 1.212827 7.138622 7.166340 5.826737 7.499306 7.953604 8.015819 4.736197 8.909952 2.414903 9.911903 9.277230 1.526892 2.321243 1.479688 0.000000 3.044851 3.282628 4.891557 5.784064 5.079674 4.418150 6.248328 7.002941 5.765083 3.332295 6.217899 2.611311 7.279619 6.170376 3.840574 1.489541 2.549931 3.778705 0.000000 4.823550 5.999525 2.990651 8.332172 7.886303 6.865791 8.841281 9.305152 8.481634 5.795590 9.046862 3.845538 9.900749 9.211494 3.865991 2.574219 1.509408 2.600847 3.207545 0.000000 5.181772 6.450184 4.015084 8.459536 7.839768 6.937251 9.183502 9.342515 8.184002 6.101973 8.634541 4.559601 9.297601 8.881047 4.722138 3.206424 2.482900 3.608591 3.434382 1.461948 0.000000 5.734322 7.018812 5.022369 8.735649 7.991064 7.208629 9.611660 9.530502 8.117201 6.579031 8.458098 5.370026 8.938489 8.770898 5.610842 4.052347 3.539825 4.619674 4.019097 2.663903 1.201995 0.000000 3.937962 2.596132 8.466097 2.173861 1.083666 2.182896 2.668886 3.505879 2.183761 2.657299 2.764218 4.955887 4.262167 2.759851 6.288276 5.423833 6.734620 7.272821 4.812008 7.831567 7.867923 8.085061 0.000000 2.418295 3.282561 6.722330 2.225728 2.245869 1.083012 3.522484 2.689893 2.784761 2.158609 4.031746 3.866040 4.995878 4.968710 4.644647 4.561099 5.537885 5.682144 4.651897 6.744082 6.676084 6.845466 3.086596 0.000000 4.238820 3.480489 8.292081 2.161131 3.476240 3.100499 1.095040 2.788824 4.761099 3.369693 5.859064 5.133539 7.155776 6.223110 5.848448 6.399861 7.480581 7.298100 6.612153 8.925098 9.379494 9.889203 3.657140 3.824334 0.000000 5.274655 4.048625 9.670895 2.145748 3.071730 3.519670 1.094600 2.770265 4.143652 4.111890 4.982451 6.276763 6.259607 5.180971 7.236845 7.318729 8.531859 8.592177 7.186248 9.882696 10.186785 10.570479 3.091851 4.349224 1.768848 0.000000 4.018624 2.400982 8.288707 2.177123 2.735401 2.816795 1.089075 3.487044 4.157340 2.788346 5.000187 4.794882 6.450600 4.995445 5.897934 5.784613 7.024540 7.173760 5.645391 8.357045 8.774937 9.266715 2.399461 3.848370 1.768873 1.773147 0.000000 4.668829 5.016298 8.886639 2.187874 2.813009 2.715240 3.492842 1.090835 2.835923 4.137449 4.073451 6.102947 4.739953 5.270408 6.738902 6.950758 7.921929 7.921247 6.987300 9.147910 9.032121 9.101368 3.853902 2.416275 3.778050 3.792137 4.340265 0.000000 5.604077 5.294378 10.016337 2.155697 3.072955 3.469954 2.815003 1.094509 3.344326 4.750907 4.368125 6.944474 5.179611 5.262190 7.699254 7.909270 9.002185 9.004131 7.849579 10.298344 10.315550 10.471316 3.832248 3.682286 3.185212 2.606912 3.807561 1.766358 0.000000 4.675206 4.880517 8.728310 2.154784 3.502451 3.074829 2.751237 1.094080 4.131267 4.146484 5.393703 5.957945 6.290462 6.326760 6.435985 7.109759 8.058431 7.815259 7.374694 9.436935 9.585223 9.857810 4.316073 3.098467 2.557151 3.072456 3.762210 1.764875 1.770120 0.000000 4.854058 4.932314 9.156095 2.887569 2.181972 2.827918 4.322795 2.843516 1.086873 4.186554 2.077602 6.240220 2.632981 3.485685 7.189104 6.636685 7.692127 8.094811 6.238456 8.682556 8.312213 8.179944 3.113783 2.608679 5.030061 4.598036 4.782350 2.226868 3.167733 3.826017 0.000000 2.067863 2.310736 4.220444 4.933213 5.020991 3.916523 4.883170 6.108140 6.229168 2.478689 7.106458 1.092179 8.405442 7.200128 2.198348 2.151841 3.062620 3.118853 2.928142 4.464737 5.325510 6.195944 4.840209 4.352801 4.800925 5.931154 4.316937 6.425379 7.004021 6.087836 6.618899 0.000000 2.435825 4.466149 2.842131 5.638938 5.991985 4.489215 6.084004 6.196068 6.864776 3.729490 7.967407 2.166209 8.962398 8.574932 1.092503 3.073538 3.076984 2.145333 4.403200 4.432468 5.039292 5.766507 6.338003 4.206749 5.743014 7.162739 6.029363 6.166054 7.271874 5.907853 6.777344 2.981758 0.000000 3.145383 4.456537 2.754004 6.239995 6.676643 5.264781 6.270229 7.010141 7.789229 4.158999 8.850257 2.212144 10.016097 9.220423 1.090851 3.264622 3.243561 2.169487 4.641704 4.615566 5.636877 6.596924 6.785600 5.314492 5.822603 7.341303 6.008851 7.223172 8.014452 6.659673 7.891644 2.408540 1.766756 0.000000 7.790405 7.255962 12.032499 5.617740 4.537666 5.811189 6.649287 5.695181 3.205510 6.915304 2.156988 9.011137 1.096532 2.796256 10.184710 9.081425 10.202182 10.919526 8.218533 10.931944 10.352455 9.998826 4.818881 5.874415 7.608076 6.499263 6.894822 5.303059 5.441308 6.774504 3.405034 9.254899 9.928941 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0.4164867 0.1341233 0.1125281 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= 628 RedAO= T EigKep= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-07 NBFU= 627 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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369174149930 -964.369174150 1 9.601673152391e+02 -5.725080744889e+03 2.060274235990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14276 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.02% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.33D+02 6.39D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 6.64D+01 1.83D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.95D-01 8.17D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.14D-03 4.71D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 5.87D-06 1.85D-04. 110 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 9.62D-09 5.29D-06. 32 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.05D-11 2.50D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.22D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 835 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.316 -19.179 248.908 -10.824 2.815 187.214 360.807 -39.650 343.559 -25.629 3.076 301.701 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41554.400S Fri Sep 6 06:31:32 2024 -19.17846 -19.11947 -19.11636 -10.31273 -10.26449 -10.25316 -10.21540 -10.20997 -10.20937 -10.19846 -10.19783 -10.19511 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17039 -10.16650 -10.16563 -1.11723 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77015 -0.75441 -0.74273 -0.72114 -0.70398 -0.70069 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52855 -0.50699 -0.49423 -0.48665 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39943 -0.39383 -0.39314 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 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3.91733 4.03256 4.08351 4.13878 4.14783 4.16279 4.21783 4.26196 4.26956 4.29819 4.39070 4.39977 4.51835 4.56265 4.58780 5.07862 5.10186 5.13881 5.22668 5.30288 5.39425 5.66118 5.74810 5.90680 23.55498 23.64108 23.68734 23.79782 23.82069 23.85690 23.87830 23.88554 23.89641 23.92868 23.94251 23.96157 23.98096 23.98457 23.98569 24.01614 24.20241 24.24310 25.13751 49.92652 50.02817 50.03408 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 O O O 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 H H H H H 0.182239 -0.211880 -0.292582 0.298824 0.685314 -0.004232 -0.535340 -0.517219 -0.215037 -0.717707 0.148877 -0.607514 -0.606280 -0.762586 -0.595956 0.503284 0.626031 0.089665 -0.648640 -0.494570 0.840251 -0.973105 0.139913 0.157172 0.140313 0.144124 0.166231 0.127724 0.149188 0.150021 0.092344 0.211232 0.208816 0.192246 0.146206 0.144215 0.135138 0.148030 0.150151 0.137803 0.183686 0.166171 0.187304 0.185516 0.193214 0.151405 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 O O O C C C C C C C C C C C C C C C C C C C 0.182239 -0.211880 -0.292582 0.298824 0.825227 0.152940 -0.084672 -0.090285 -0.122693 -0.717707 0.148877 -0.396283 -0.180721 -0.326603 -0.194895 0.503284 0.626031 0.089665 -0.111479 -0.115840 0.840251 -0.821700 -0.00000 -1.62332570e+00 4.36446620e-01 2.33747019e-01 2.75315815e+02 -1.91786412e+01 2.48907809e+02 -1.08242082e+01 2.81518332e+00 1.87213910e+02 -1.6816 -0.0009 0.0004 0.0005 1.2388 3.1805 10.4888 19.9140 23.5814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4596 19.9112 23.5620 33.8258 40.5054 57.4374 82.6062 91.9242 106.5217 120.2765 127.2730 139.8554 148.1126 158.5180 181.6027 194.3418 217.5995 227.8758 247.4422 253.4395 266.5855 283.8847 300.8199 307.4232 331.7633 338.3430 357.6683 370.3552 397.4232 419.0049 439.6454 458.1173 482.7249 514.8796 524.2642 543.4891 564.2964 603.0762 631.5908 659.4969 675.4442 685.4344 699.6517 732.4037 769.2663 786.4860 832.5893 842.7349 864.7804 878.3838 896.7463 921.5057 937.6055 962.2290 966.1096 978.1459 985.1414 997.6588 1012.1694 1014.8225 1036.6931 1041.5487 1053.4771 1063.1584 1066.1620 1090.6643 1099.7978 1103.5143 1107.5391 1141.0548 1165.4035 1177.8741 1187.5046 1207.1644 1213.9907 1239.8153 1260.3057 1275.1139 1303.6579 1317.9820 1327.1441 1351.6263 1370.7275 1375.2557 1404.5899 1413.1106 1416.6075 1417.8839 1424.1134 1430.7268 1455.5901 1460.4392 1468.0395 1471.2898 1472.5642 1486.6281 1487.1108 1489.4000 1492.6048 1493.3836 1499.7713 1512.8423 1515.7507 1698.8567 1721.8405 1759.1967 1775.8295 2217.7218 3001.2914 3009.7580 3016.7410 3017.3401 3023.2798 3026.0355 3043.2652 3047.9728 3056.7256 3065.4545 3069.5700 3069.6943 3076.3120 3078.5790 3094.2480 3105.5606 3113.0658 3118.5127 3126.4309 3130.7933 3135.1363 3162.1674 3170.9392 3475.7569 4.1880 4.3983 3.5010 3.7187 4.3186 4.7858 3.3230 4.5322 3.7370 2.8552 1.0949 2.6008 1.2066 2.9860 1.3773 1.3979 2.2448 1.6724 2.3782 2.7658 2.3033 2.8088 3.2422 4.1496 3.1913 3.6781 3.0712 3.8734 2.6617 3.7417 2.4831 2.9258 3.4142 2.7693 2.4567 3.4121 4.9149 4.2526 4.5658 4.1336 1.2599 1.2794 4.0679 4.7768 3.9304 4.8447 3.4838 3.1433 2.3300 1.8827 2.4818 3.4228 3.5684 2.1134 1.4134 1.5271 1.7384 1.8379 1.3003 1.9599 2.0639 3.0276 1.9386 1.9723 2.1177 1.8835 1.6468 2.0566 1.4099 1.8657 2.1961 2.6799 1.4728 2.1876 2.4199 1.2533 2.4927 1.5930 1.8516 1.9150 1.7425 1.4326 1.3396 2.1703 1.3962 1.3834 1.3057 1.3770 1.2415 1.2438 1.1633 1.7431 1.0796 1.0452 1.0669 1.0629 1.0535 1.0523 1.0417 1.0531 1.0917 1.1092 1.1037 8.4251 6.2666 11.1541 12.4533 5.9287 1.0382 1.0410 1.0619 1.0392 1.0376 1.0394 1.0994 1.0990 1.0979 1.0614 1.0998 1.0858 1.0955 1.1015 1.0994 1.0991 1.1034 1.0957 1.1017 1.0971 1.0872 1.0880 1.0872 1.1622 0.0003 0.0010 0.0011 0.0025 0.0042 0.0093 0.0134 0.0226 0.0250 0.0243 0.0104 0.0300 0.0156 0.0442 0.0268 0.0311 0.0626 0.0512 0.0858 0.1047 0.0964 0.1334 0.1729 0.2311 0.2070 0.2481 0.2315 0.3130 0.2477 0.3870 0.2828 0.3618 0.4687 0.4325 0.3978 0.5938 0.9221 0.9113 1.0731 1.0593 0.3387 0.3542 1.1732 1.5097 1.3704 1.7656 1.4229 1.3153 1.0266 0.8559 1.1759 1.7125 1.8482 1.1529 0.7772 0.8609 0.9940 1.0778 0.7849 1.1892 1.3069 1.9351 1.2676 1.3134 1.4183 1.3200 1.1736 1.4755 1.0189 1.4312 1.7573 2.1906 1.2237 1.8783 2.1013 1.1351 2.3327 1.5261 1.8541 1.9599 1.8083 1.5421 1.4830 2.4185 1.6229 1.6277 1.5438 1.6310 1.4835 1.5001 1.4522 2.1905 1.3708 1.3331 1.3631 1.3840 1.3726 1.3753 1.3673 1.3838 1.4468 1.4957 1.4940 14.3265 10.9464 20.3383 23.1386 17.1800 5.5099 5.5560 5.6938 5.5747 5.5876 5.6075 5.9993 6.0153 6.0440 5.8766 6.1055 6.0283 6.1084 6.1508 6.2019 6.2458 6.3003 6.2784 6.3447 6.3360 6.2961 6.4101 6.4406 8.2727 0.0288 0.3865 0.2287 1.2933 1.6843 0.9125 0.6580 3.8197 0.7164 0.3659 0.4124 0.9779 0.2864 1.2356 0.4900 1.2177 0.1190 2.6167 0.8401 4.9398 0.8551 4.6258 0.2446 6.5632 4.0588 10.1516 1.4784 3.3913 0.1518 11.2190 0.3028 1.1119 2.3864 7.2790 6.0072 9.1171 2.5123 4.6451 8.2454 1.5027 46.4322 47.2568 6.5539 17.4783 15.4876 4.5071 4.6751 13.3281 0.8368 51.5336 5.8110 25.4644 2.0153 19.0878 0.8072 6.9871 12.0121 6.9051 12.6951 70.6408 14.7589 11.0248 14.4934 6.9550 27.2354 47.6989 0.0888 14.5336 10.0672 192.8185 171.7647 322.8644 4.2606 22.6547 114.6938 8.4432 47.0555 2.9065 28.0933 39.5824 7.2863 23.8207 17.6175 19.0723 82.6247 7.7505 16.5196 34.2893 6.9100 5.9911 5.4483 73.7653 6.0158 0.1036 20.7024 31.5230 9.1178 1.2277 14.3184 8.3462 2.2000 16.7421 2.2246 109.5788 4.9590 202.1629 353.5304 10.4882 35.5384 60.5911 9.5258 24.8612 52.4048 4.8040 11.0577 31.7824 3.0086 3.3392 10.7899 14.7093 5.8691 36.4471 22.5076 20.1965 6.6868 22.7105 12.6631 4.2692 15.1972 2.5337 6.9546 69.2566 -0.01 -0.06 -0.01 -0.00 -0.08 -0.01 -0.01 0.08 -0.03 -0.03 -0.04 0.03 0.01 -0.03 -0.00 -0.01 -0.08 -0.00 -0.05 -0.01 0.05 -0.05 -0.04 0.04 0.04 -0.02 -0.01 -0.01 -0.08 -0.00 0.15 0.05 -0.03 -0.00 -0.03 -0.01 0.16 0.04 -0.04 0.28 0.14 -0.04 0.02 0.00 -0.02 -0.04 -0.02 0.01 -0.05 0.02 -0.00 -0.01 0.04 -0.02 -0.07 -0.05 0.03 -0.08 0.05 0.01 -0.13 0.05 0.04 -0.17 0.06 0.06 0.03 -0.01 -0.00 -0.01 -0.10 -0.01 -0.08 -0.03 0.06 -0.05 0.02 0.06 -0.04 -0.01 0.04 -0.03 -0.07 0.02 -0.05 -0.01 0.05 -0.08 -0.06 0.06 -0.04 -0.08 -0.01 0.01 -0.05 -0.02 0.01 0.00 -0.02 0.05 0.01 -0.03 0.18 0.14 0.02 0.24 0.02 -0.13 0.07 -0.02 -0.04 0.36 0.12 -0.13 0.30 0.24 0.03 0.27 0.14 -0.04 -0.08 -0.06 0.03 -0.09 -0.04 0.04 -0.06 -0.08 0.02 -0.07 0.04 0.01 -0.07 0.09 -0.01 -0.20 0.06 0.09 -0.00 0.01 -0.03 0.04 0.07 0.00 -0.02 -0.00 -0.14 -0.00 0.01 0.09 0.01 0.03 0.01 -0.01 0.00 0.02 0.01 0.07 0.15 -0.03 -0.06 0.13 -0.01 -0.01 -0.04 0.01 0.03 -0.00 -0.05 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RR CONF33 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6312,-1.0725,-.306;-.5426,-1.1363,1.6297;5.2255,-1.3647,-.899;-2.9725,-1.694,-.2949;-2.9578,-.2413,.1123;-1.6856,-.8788,-.4681;-3.0676,-2.7387,.8018;-3.6662,-2.1141,-1.5788;-3.6452,.8325,-.6349;-.5181,-1.0459,.4216;-4.2492,1.9138,-.1203;1.8847,-1.2148,.4114;-4.9104,2.9301,-1.0176;-4.3407,2.2336,1.3497;2.8956,-1.9641,-.4565;2.5117,.1416,.6761;3.7752,.1957,.2166;4.1377,-1.0762,-.4469;1.7434,1.2062,1.3797;4.768,1.3281,.3189;4.3587,2.5254,-.4133;4.0094,3.5068,-1.013;-2.8827,-.1038,1.1846;-1.4296,-.6224,-1.4887;-2.6168,-3.6817,.4752;-4.1207,-2.9327,1.0284;-2.5683,-2.4224,1.7165;-3.5355,-1.3941,-2.3878;-4.7403,-2.2322,-1.4049;-3.2722,-3.0757,-1.9211;-3.6511,.726,-1.7165;1.6761,-1.7211,1.3563;2.5288,-2.0465,-1.4823;3.1331,-2.9677,-.1011;-5.9752,3.0296,-.775;-4.4641,3.9219,-.877;-4.8251,2.6649,-2.0734;-3.8897,3.2116,1.5544;-5.3904,2.3041,1.6581;-3.8527,1.4991,1.9894;.8996,1.5251,.7582;2.3559,2.0829,1.5893;1.3144,.8169,2.3073;4.9323,1.5873,1.3714;5.7257,.9687,-.072;3.7085,4.3737,-1.5486; 0.4164867 0.1341233 0.1125281 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= 628 RedAO= T EigKep= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-07 NBFU= 627 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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369174149919 -964.369174149883 0.000000000036 -964.369174150 2 9.601673153179e+02 -5.725080744821e+03 2.060274235843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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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0.54410 0.55169 0.55770 0.55863 0.57239 0.57549 0.57733 0.57914 0.59069 0.59496 0.60179 0.60564 0.60904 0.61270 0.61827 0.62265 0.62644 0.62954 0.63409 0.63771 0.64766 0.64884 0.65182 0.65493 0.65694 0.66156 0.66430 0.66939 0.67292 0.67871 0.68210 0.68447 0.68916 0.69097 0.69431 0.70190 0.70574 0.70992 0.71128 0.71774 0.72266 0.72423 0.73018 0.73160 0.73441 0.73713 0.74041 0.74718 0.74779 0.75582 0.75809 0.76572 0.77443 0.77502 0.78011 0.78217 0.79212 0.80786 0.81472 0.82615 0.83088 0.83517 0.84719 0.85137 0.85904 0.87958 0.89037 0.90130 0.90594 0.91645 0.92818 0.93202 0.93764 0.95307 0.96486 0.97475 0.98661 0.99604 1.00452 1.01547 1.01978 1.03376 1.03954 1.05264 1.06358 1.07478 1.08080 1.08624 1.09597 1.10063 1.13057 1.14394 1.14891 1.15406 1.17552 1.17641 1.19251 1.20741 1.22034 1.22105 1.23014 1.24043 1.25025 1.26262 1.27391 1.27627 1.28517 1.29924 1.30409 1.31999 1.32485 1.34289 1.35273 1.35828 1.37049 1.37318 1.37817 1.39696 1.39876 1.40982 1.41411 1.42731 1.43972 1.44666 1.45050 1.45549 1.45824 1.46122 1.46840 1.48606 1.49165 1.49473 1.49959 1.50746 1.51299 1.51884 1.53868 1.54212 1.54893 1.55363 1.56260 1.57325 1.57809 1.58137 1.59081 1.59461 1.59971 1.60414 1.60568 1.61248 1.61807 1.62447 1.63440 1.64671 1.65180 1.65494 1.65708 1.66230 1.67276 1.68297 1.68466 1.68909 1.69618 1.70598 1.70859 1.71253 1.72356 1.72444 1.73564 1.73824 1.74194 1.74769 1.75269 1.76729 1.77182 1.78520 1.79247 1.79636 1.82148 1.82631 1.83556 1.84523 1.85175 1.86336 1.86527 1.87490 1.88759 1.89123 1.89329 1.90008 1.90573 1.91553 1.95096 1.95611 1.96469 1.98318 1.98914 1.99805 1.99864 2.01859 2.02793 2.03282 2.05049 2.05142 2.05683 2.06946 2.08429 2.08630 2.09839 2.10537 2.10942 2.12899 2.13442 2.14032 2.15517 2.16832 2.17650 2.18040 2.20622 2.21212 2.23308 2.23638 2.24704 2.27549 2.30112 2.31099 2.31842 2.32932 2.33607 2.35428 2.37050 2.38117 2.40130 2.41912 2.42923 2.44052 2.45913 2.46224 2.47200 2.47455 2.48249 2.48972 2.49632 2.50659 2.51096 2.51978 2.53159 2.53635 2.53927 2.54435 2.55164 2.55699 2.55898 2.57326 2.58422 2.59466 2.60040 2.60707 2.61752 2.61905 2.62626 2.63116 2.64284 2.64803 2.65614 2.66281 2.68203 2.68473 2.68672 2.70108 2.71422 2.72022 2.72647 2.73821 2.74405 2.76567 2.77816 2.77948 2.78808 2.80892 2.82457 2.83328 2.84696 2.85042 2.86665 2.87076 2.87676 2.87983 2.88754 2.89278 2.89943 2.90545 2.91247 2.93179 2.94215 2.94559 2.95995 2.98053 2.99842 3.01499 3.02584 3.03365 3.03895 3.04420 3.06599 3.08009 3.08164 3.09506 3.11117 3.11887 3.14129 3.15407 3.16442 3.18534 3.20379 3.21152 3.22722 3.25250 3.25869 3.28012 3.29975 3.32928 3.35593 3.37047 3.37066 3.38239 3.44877 3.48626 3.52441 3.55872 3.57972 3.62024 3.64483 3.67047 3.69185 3.70023 3.74714 3.75508 3.78751 3.79605 3.81136 3.81344 3.82188 3.82819 3.83360 3.84160 3.84267 3.86599 3.87405 3.91733 4.03256 4.08351 4.13878 4.14783 4.16279 4.21783 4.26196 4.26956 4.29819 4.39070 4.39977 4.51835 4.56265 4.58780 5.07862 5.10186 5.13881 5.22668 5.30288 5.39425 5.66118 5.74810 5.90680 23.55498 23.64108 23.68734 23.79782 23.82069 23.85690 23.87830 23.88554 23.89641 23.92868 23.94251 23.96157 23.98096 23.98457 23.98569 24.01614 24.20241 24.24310 25.13751 49.92652 50.02817 50.03408 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 O O O 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 H H H H H 0.182239 -0.211880 -0.292582 0.298824 0.685314 -0.004232 -0.535340 -0.517219 -0.215037 -0.717706 0.148877 -0.607514 -0.606280 -0.762586 -0.595956 0.503284 0.626031 0.089665 -0.648640 -0.494570 0.840252 -0.973105 0.139913 0.157172 0.140313 0.144124 0.166231 0.127724 0.149188 0.150021 0.092344 0.211232 0.208816 0.192246 0.146206 0.144215 0.135138 0.148030 0.150151 0.137803 0.183686 0.166171 0.187304 0.185516 0.193214 0.151405 -0.00000 -4.1261 1.1093 0.5941 4.3137 -149.8319 -128.0585 -134.7339 3.3597 12.0467 0.2867 -12.2905 9.4829 2.8076 3.3597 12.0467 0.2867 -172.6769 -4.5819 -4.9825 -17.2867 36.3402 60.9999 -2.8416 5.7864 -8.5908 -15.5676 -10611.0749 -2749.8537 -863.6051 119.6958 277.8296 -36.8467 -71.8324 15.6938 7.5665 -2166.0719 -1785.3265 -611.7266 -39.6069 -22.4161 3.8922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3691741 RMSD=1.738e-09 Dipole=-1.6233622,0.454547,0.1959361 Quadrupole=-9.2753766,7.0346243,2.2407523,3.0227466,8.7104852,-0.0514563 PG=C01 [X(C19H24O3)] 0 0.4873328619 -1.0737947453 -0.2525489677 0 -0.7042001073 -1.0329760472 1.6729283477 0 5.0854760792 -1.4150341 -0.7871450711 0 -3.1190694961 -1.6792019099 -0.2428181486 0 -3.1014411587 -0.2074967013 0.0891993846 0 -1.8269895988 -0.8792684472 -0.4458273591 0 -3.2288415455 -2.665556548 0.9053169832 0 -3.8030767905 -2.1620526109 -1.5096902591 0 -3.7771994787 0.8291851882 -0.7186375551 0 -0.6682854155 -1.0050754872 0.462070693 0 -4.3808259121 1.9380017715 -0.2660084659 0 1.7337152222 -1.184125513 0.4827891726 0 -5.0293012491 2.9094509356 -1.2204588787 0 -4.4841896203 2.3335056179 1.1846444761 0 2.7489087698 -1.9812620328 -0.3359844635 0 2.3643831667 0.1815103992 0.6831058828 0 3.632309553 0.2067609933 0.2331897776 0 3.9949728128 -1.0991506104 -0.3605673209 0 1.5947009307 1.2841069978 1.3238878321 0 4.6292658217 1.3388299412 0.2862142368 0 4.2320350271 2.4985259699 -0.5104064788 0 3.8926957211 3.4491344386 -1.1630813961 0 -3.0354163612 -0.0152972039 1.1536392158 0 -1.5606134277 -0.6768793989 -1.4758743127 0 -2.7794174501 -3.6259717898 0.631944987 0 -4.2848664587 -2.843361074 1.1319121201 0 -2.73635791 -2.3046051003 1.8071255607 0 -3.6617626081 -1.48524838 -2.3534245181 0 -4.8792743357 -2.2666085134 -1.3399343274 0 -3.4103986709 -3.1415928694 -1.7983349995 0 -3.7737689272 0.6671267473 -1.7933550841 0 1.5142176145 -1.6401837637 1.4506148211 0 2.3909915388 -2.1149387896 -1.3595020714 0 2.9785995809 -2.9661918775 0.0728083705 0 -6.095713049 3.0256387351 -0.9931971165 0 -4.5797876316 3.9052739511 -1.1270092644 0 -4.9356627501 2.5898013662 -2.2604408025 0 -4.0306038663 3.3188620227 1.34297067 0 -5.5362334311 2.4241088638 1.4793358278 0 -4.0053384524 1.6309383889 1.8658394503 0 0.7580253894 1.5740444315 0.6789796557 0 2.2092770785 2.1679067888 1.4937185189 0 1.1554986827 0.9449436518 2.2662510801 0 4.7852052897 1.6512270983 1.3254020553 0 5.5887844302 0.955845506 -0.076827234 0 3.6005394698 4.2884905903 -1.7453778229 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.0738,-.2525;-.7042,-1.033,1.6729;5.0855,-1.415,-.7871;-3.1191,-1.6792,-.2428;-3.1014,-.2075,.0892;-1.827,-.8793,-.4458;-3.2288,-2.6656,.9053;-3.8031,-2.1621,-1.5097;-3.7772,.8292,-.7186;-.6683,-1.0051,.4621;-4.3808,1.938,-.266;1.7337,-1.1841,.4828;-5.0293,2.9095,-1.2205;-4.4842,2.3335,1.1846;2.7489,-1.9813,-.336;2.3644,.1815,.6831;3.6323,.2068,.2332;3.995,-1.0992,-.3606;1.5947,1.2841,1.3239;4.6293,1.3388,.2862;4.232,2.4985,-.5104;3.8927,3.4491,-1.1631;-3.0354,-.0153,1.1536;-1.5606,-.6769,-1.4759;-2.7794,-3.626,.6319;-4.2849,-2.8434,1.1319;-2.7364,-2.3046,1.8071;-3.6618,-1.4852,-2.3534;-4.8793,-2.2666,-1.3399;-3.4104,-3.1416,-1.7983;-3.7738,.6671,-1.7934;1.5142,-1.6402,1.4506;2.391,-2.1149,-1.3595;2.9786,-2.9662,.0728;-6.0957,3.0256,-.9932;-4.5798,3.9053,-1.127;-4.9357,2.5898,-2.2604;-4.0306,3.3189,1.343;-5.5362,2.4241,1.4793;-4.0053,1.6309,1.8658;.758,1.574,.679;2.2093,2.1679,1.4937;1.1555,.9449,2.2663;4.7852,1.6512,1.3254;5.5888,.9558,-.0768;3.6005,4.2885,-1.7454; 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 Prallethrin_RR CONF33 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 650 A 628 A 628 984 650 81 81 1740.3157368535 46 46 46 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 -0.0457173437 0.000000 2.264703 0.000000 4.641676 6.302244 0.000000 3.656877 3.149490 8.226825 0.000000 3.707636 2.989378 8.321763 1.508795 0.000000 2.330512 2.402792 6.941594 1.533159 1.536801 0.000000 4.205272 3.102960 8.576486 1.517616 2.593133 2.642273 0.000000 4.601339 4.583330 8.949105 1.518544 2.620883 2.585007 2.532888 0.000000 4.693059 4.316313 9.142660 2.636578 1.477822 2.607021 3.892447 3.094178 0.000000 1.360462 1.211711 5.902066 2.637737 2.587549 1.477397 3.083847 3.879865 3.797885 0.000000 5.724515 5.109184 10.056108 3.831022 2.523125 3.806761 4.887926 4.323307 1.341161 4.793199 0.000000 1.451332 2.717114 3.591706 4.931645 4.948480 3.692409 5.196166 5.965097 5.988909 2.408754 6.906228 0.000000 6.872870 6.528470 11.008981 5.065620 3.891942 5.020881 6.232278 5.225651 2.479332 6.096957 1.508380 8.086830 0.000000 6.196068 5.085267 10.465085 4.472474 3.093329 4.476725 5.161835 5.285206 2.526915 5.121461 1.507150 7.178347 2.532466 0.000000 2.438275 4.105964 2.446162 5.876486 6.128101 4.708004 6.143500 6.658738 7.115836 3.642396 8.136255 1.528540 9.230489 8.558460 0.000000 2.444291 3.445421 3.480652 5.864114 5.511741 4.468484 6.280074 6.952568 6.332725 3.264035 7.034481 1.517508 8.107514 7.196219 2.421568 0.000000 3.430254 4.734460 2.404786 7.025992 6.748018 5.607537 7.468424 7.995866 7.496280 4.473930 8.213205 2.366754 9.189185 8.444280 2.427303 1.345622 0.000000 3.509394 5.120714 1.212827 7.138622 7.166340 5.826737 7.499306 7.953604 8.015819 4.736197 8.909952 2.414903 9.911903 9.277230 1.526892 2.321243 1.479688 0.000000 3.044851 3.282628 4.891557 5.784064 5.079674 4.418150 6.248328 7.002941 5.765083 3.332295 6.217899 2.611311 7.279619 6.170376 3.840574 1.489541 2.549931 3.778705 0.000000 4.823550 5.999525 2.990651 8.332172 7.886303 6.865791 8.841281 9.305152 8.481634 5.795590 9.046862 3.845538 9.900749 9.211494 3.865991 2.574219 1.509408 2.600847 3.207545 0.000000 5.181772 6.450184 4.015084 8.459536 7.839768 6.937251 9.183502 9.342515 8.184002 6.101973 8.634541 4.559601 9.297601 8.881047 4.722138 3.206424 2.482900 3.608591 3.434382 1.461948 0.000000 5.734322 7.018812 5.022369 8.735649 7.991064 7.208629 9.611660 9.530502 8.117201 6.579031 8.458098 5.370026 8.938489 8.770898 5.610842 4.052347 3.539825 4.619674 4.019097 2.663903 1.201995 0.000000 3.937962 2.596132 8.466097 2.173861 1.083666 2.182896 2.668886 3.505879 2.183761 2.657299 2.764218 4.955887 4.262167 2.759851 6.288276 5.423833 6.734620 7.272821 4.812008 7.831567 7.867923 8.085061 0.000000 2.418295 3.282561 6.722330 2.225728 2.245869 1.083012 3.522484 2.689893 2.784761 2.158609 4.031746 3.866040 4.995878 4.968710 4.644647 4.561099 5.537885 5.682144 4.651897 6.744082 6.676084 6.845466 3.086596 0.000000 4.238820 3.480489 8.292081 2.161131 3.476240 3.100499 1.095040 2.788824 4.761099 3.369693 5.859064 5.133539 7.155776 6.223110 5.848448 6.399861 7.480581 7.298100 6.612153 8.925098 9.379494 9.889203 3.657140 3.824334 0.000000 5.274655 4.048625 9.670895 2.145748 3.071730 3.519670 1.094600 2.770265 4.143652 4.111890 4.982451 6.276763 6.259607 5.180971 7.236845 7.318729 8.531859 8.592177 7.186248 9.882696 10.186785 10.570479 3.091851 4.349224 1.768848 0.000000 4.018624 2.400982 8.288707 2.177123 2.735401 2.816795 1.089075 3.487044 4.157340 2.788346 5.000187 4.794882 6.450600 4.995445 5.897934 5.784613 7.024540 7.173760 5.645391 8.357045 8.774937 9.266715 2.399461 3.848370 1.768873 1.773147 0.000000 4.668829 5.016298 8.886639 2.187874 2.813009 2.715240 3.492842 1.090835 2.835923 4.137449 4.073451 6.102947 4.739953 5.270408 6.738902 6.950758 7.921929 7.921247 6.987300 9.147910 9.032121 9.101368 3.853902 2.416275 3.778050 3.792137 4.340265 0.000000 5.604077 5.294378 10.016337 2.155697 3.072955 3.469954 2.815003 1.094509 3.344326 4.750907 4.368125 6.944474 5.179611 5.262190 7.699254 7.909270 9.002185 9.004131 7.849579 10.298344 10.315550 10.471316 3.832248 3.682286 3.185212 2.606912 3.807561 1.766358 0.000000 4.675206 4.880517 8.728310 2.154784 3.502451 3.074829 2.751237 1.094080 4.131267 4.146484 5.393703 5.957945 6.290462 6.326760 6.435985 7.109759 8.058431 7.815259 7.374694 9.436935 9.585223 9.857810 4.316073 3.098467 2.557151 3.072456 3.762210 1.764875 1.770120 0.000000 4.854058 4.932314 9.156095 2.887569 2.181972 2.827918 4.322795 2.843516 1.086873 4.186554 2.077602 6.240220 2.632981 3.485685 7.189104 6.636685 7.692127 8.094811 6.238456 8.682556 8.312213 8.179944 3.113783 2.608679 5.030061 4.598036 4.782350 2.226868 3.167733 3.826017 0.000000 2.067863 2.310736 4.220444 4.933213 5.020991 3.916523 4.883170 6.108140 6.229168 2.478689 7.106458 1.092179 8.405442 7.200128 2.198348 2.151841 3.062620 3.118853 2.928142 4.464737 5.325510 6.195944 4.840209 4.352801 4.800925 5.931154 4.316937 6.425379 7.004021 6.087836 6.618899 0.000000 2.435825 4.466149 2.842131 5.638938 5.991985 4.489215 6.084004 6.196068 6.864776 3.729490 7.967407 2.166209 8.962398 8.574932 1.092503 3.073538 3.076984 2.145333 4.403200 4.432468 5.039292 5.766507 6.338003 4.206749 5.743014 7.162739 6.029363 6.166054 7.271874 5.907853 6.777344 2.981758 0.000000 3.145383 4.456537 2.754004 6.239995 6.676643 5.264781 6.270229 7.010141 7.789229 4.158999 8.850257 2.212144 10.016097 9.220423 1.090851 3.264622 3.243561 2.169487 4.641704 4.615566 5.636877 6.596924 6.785600 5.314492 5.822603 7.341303 6.008851 7.223172 8.014452 6.659673 7.891644 2.408540 1.766756 0.000000 7.790405 7.255962 12.032499 5.617740 4.537666 5.811189 6.649287 5.695181 3.205510 6.915304 2.156988 9.011137 1.096532 2.796256 10.184710 9.081425 10.202182 10.919526 8.218533 10.931944 10.352455 9.998826 4.818881 5.874415 7.608076 6.499263 6.894822 5.303059 5.441308 6.774504 3.405034 9.254899 9.928941 10.926187 0.000000 7.157619 6.873583 11.038048 5.839680 4.536469 5.561812 7.009367 6.128799 3.205189 6.475844 2.156633 8.267633 1.096567 2.797023 9.433282 8.084828 9.108660 9.957822 7.141549 9.663876 8.944683 8.484830 4.791380 5.498477 7.940713 7.122765 7.111257 5.603980 6.182812 7.174711 3.402834 8.633258 9.213511 10.285223 1.757752 0.000000 6.845615 6.819178 10.891856 5.059170 4.087793 4.999112 6.368206 4.942317 2.611315 6.208520 2.170356 8.139314 1.092019 3.483982 9.146081 8.231343 9.236191 9.847545 7.562929 9.976885 9.333683 8.937705 4.696107 4.762111 7.186872 6.438233 6.733294 4.270538 4.943200 5.948853 2.294525 8.559536 8.753635 9.947294 1.772450 1.772507 0.000000 6.500221 5.487470 10.490476 5.322242 3.856228 5.067545 6.053729 6.183031 3.242365 5.547757 2.149010 7.365065 2.781400 1.096237 8.767668 7.153618 8.344880 9.318302 5.982027 8.945983 8.507594 8.311194 3.484661 5.478384 7.092372 6.171077 5.789119 6.072797 6.254255 7.210405 4.115119 7.439675 8.835521 9.499692 3.131826 2.597361 3.786190 0.000000 7.177611 5.944532 11.519404 5.064154 3.845262 5.327011 5.617673 5.742037 3.235594 6.040782 2.148835 8.177079 2.789521 1.096288 9.557524 8.251241 9.514814 10.326785 7.223157 10.292655 9.969136 9.845697 3.508684 5.844224 6.702356 5.425206 5.505223 5.786775 5.512051 6.799951 4.111420 8.138069 9.565712 10.175266 2.605432 3.146692 3.791315 1.756730 0.000000 5.655727 4.246312 9.947823 4.023548 2.711701 4.048474 4.470506 5.081525 2.715580 4.478287 2.186334 6.540195 3.494042 1.089461 7.969685 6.638754 7.938986 8.741582 5.636883 8.782763 8.617051 8.652118 2.039135 4.740227 5.537191 4.542702 4.135488 5.256506 5.121681 6.046254 3.791077 6.429475 8.083778 8.551255 3.806435 3.802596 4.337178 1.767234 1.766959 0.000000 2.819942 3.150015 5.459940 5.144433 4.291528 3.737143 5.824135 6.289066 4.803792 2.955211 5.237677 2.932228 6.235730 5.321024 4.199282 2.125924 3.213985 4.324865 1.095443 3.898217 3.786562 4.090881 4.140231 3.884088 6.289347 6.719329 5.341100 6.171651 7.113774 6.763881 5.241383 3.390945 4.520020 5.090397 7.202571 6.098235 6.487684 5.139673 6.401631 4.909329 0.000000 4.064870 4.331988 5.129554 6.797579 5.984893 5.416508 7.299433 7.994837 6.521089 4.405960 6.824877 3.533307 7.766187 6.702645 4.566686 2.151028 2.731309 4.159417 1.089793 2.828742 2.866597 3.396179 5.691120 5.578832 7.694073 8.210823 6.675395 7.912974 8.828481 8.402926 6.989566 3.871243 5.149432 5.382361 8.711677 7.481849 8.082195 6.346931 7.749760 6.248860 1.767089 0.000000 3.296377 2.778971 5.507944 5.608342 4.918253 4.424744 5.840402 6.964096 5.766669 3.222395 6.168419 2.836901 7.366694 5.907966 4.227678 2.133209 3.288289 4.375055 1.093608 4.017804 4.425892 5.052083 4.441141 4.900110 6.248823 6.725738 5.090865 7.103045 7.728980 7.353099 6.391812 2.734378 4.902592 4.840648 8.217869 7.291864 7.765227 5.777854 6.898293 5.221605 1.753050 1.789663 0.000000 5.327981 6.120400 3.735636 8.719440 8.196477 7.298067 9.112411 9.815164 8.841302 6.127140 9.307575 4.249801 10.217097 9.295536 4.483490 2.903961 2.146760 3.321376 3.211557 1.096276 2.096212 3.197123 7.998058 7.316874 9.249499 10.124473 8.512026 9.732549 10.763625 9.994838 9.162485 4.642028 5.208164 5.114037 11.209786 9.939725 10.403579 8.972168 10.351480 8.807164 4.079460 2.632621 3.815600 0.000000 5.493189 6.827790 2.525657 9.099327 8.769319 7.648366 9.582781 9.999072 9.388803 6.579251 10.019658 4.444570 10.856713 10.244709 4.093734 3.402037 2.117789 2.616057 4.245287 1.095058 2.099672 3.205176 8.765501 7.465723 9.566724 10.648192 9.137166 9.834351 11.025421 10.036827 9.522984 5.067005 4.615284 4.713580 11.901733 10.639637 10.872073 10.006613 11.328877 9.812079 4.928453 3.918772 5.014395 1.759415 0.000000 6.377672 7.650726 5.971050 9.111761 8.276238 7.606092 10.100762 9.822352 8.212918 7.149653 8.450771 6.196716 8.755081 8.818721 6.482396 4.928783 4.536106 5.576733 4.740264 3.726411 2.264490 1.062517 8.423942 7.166940 10.440030 11.014614 9.810477 9.297678 10.725714 10.215782 8.215656 7.050978 6.528079 7.504867 9.807032 8.212611 8.718806 8.289296 9.866880 8.829091 4.617966 4.113907 5.766342 4.217616 4.224181 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6312,-1.0725,-.306;-.5426,-1.1363,1.6297;5.2255,-1.3647,-.899;-2.9725,-1.694,-.2949;-2.9578,-.2413,.1123;-1.6856,-.8788,-.4681;-3.0676,-2.7387,.8018;-3.6662,-2.1141,-1.5788;-3.6452,.8325,-.6349;-.5181,-1.0459,.4216;-4.2492,1.9138,-.1203;1.8847,-1.2148,.4114;-4.9104,2.9301,-1.0176;-4.3407,2.2336,1.3497;2.8956,-1.9641,-.4565;2.5117,.1416,.6761;3.7752,.1957,.2166;4.1377,-1.0762,-.4469;1.7434,1.2062,1.3797;4.768,1.3281,.3189;4.3587,2.5254,-.4133;4.0094,3.5068,-1.013;-2.8827,-.1038,1.1846;-1.4296,-.6224,-1.4887;-2.6168,-3.6817,.4752;-4.1207,-2.9327,1.0284;-2.5683,-2.4224,1.7165;-3.5355,-1.3941,-2.3878;-4.7403,-2.2322,-1.4049;-3.2722,-3.0757,-1.9211;-3.6511,.726,-1.7165;1.6761,-1.7211,1.3563;2.5288,-2.0465,-1.4823;3.1331,-2.9677,-.1011;-5.9752,3.0296,-.775;-4.4641,3.9219,-.877;-4.8251,2.6649,-2.0734;-3.8897,3.2116,1.5544;-5.3904,2.3041,1.6581;-3.8527,1.4991,1.9894;.8996,1.5251,.7582;2.3559,2.0829,1.5893;1.3144,.8169,2.3073;4.9323,1.5873,1.3714;5.7257,.9687,-.072;3.7085,4.3737,-1.5486; 0.4164867 0.1341233 0.1125281 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= 628 RedAO= T EigKep= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-07 NBFU= 627 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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369174149920 -964.369174150 1 9.601673151906e+02 -5.725080744872e+03 2.060274236021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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 3.8675 320.58 0.0005 0.000 79 82 -0.12375 80 82 0.67959 -964.227045666 2 Singlet-A 4.3000 288.34 0.0175 0.000 81 82 0.70544 3 Singlet-A 5.0966 243.27 0.0366 0.000 76 82 0.13912 77 82 -0.27202 78 82 0.34096 79 82 0.51866 80 82 0.11003 4 Singlet-A 5.2002 238.42 0.0154 0.000 76 82 -0.10834 77 82 0.40074 78 82 0.54557 80 82 -0.10123 5 Singlet-A 5.2421 236.52 0.1766 0.000 77 82 0.15466 81 83 0.65774 81 84 0.10866 81 87 -0.12494 6 Singlet-A 5.3863 230.19 0.0252 0.000 75 82 -0.22602 75 83 -0.12358 76 82 0.30510 77 82 0.40941 78 82 -0.21160 79 82 0.27078 81 83 -0.12247 7 Singlet-A 5.5133 224.88 0.0210 0.000 81 83 -0.10284 81 84 0.63550 81 85 0.25708 8 Singlet-A 5.7287 216.43 0.2939 0.000 74 82 0.14448 76 82 0.55645 77 82 -0.14913 78 82 0.15646 79 82 -0.29978 9 Singlet-A 5.7520 215.55 0.0379 0.000 74 82 0.10951 75 82 0.33956 75 83 0.27592 76 82 0.16074 76 83 -0.21142 77 82 0.17210 77 83 -0.25510 78 83 0.14008 79 82 0.14128 79 83 -0.20335 10 Singlet-A 5.8646 211.41 0.0122 0.000 75 82 0.55969 75 83 -0.16034 76 83 0.15927 77 83 0.17948 78 83 -0.10781 79 83 0.18520 80 83 -0.17231 PT16925.700S Fri Sep 6 07:09:44 2024 -19.17846 -19.11947 -19.11636 -10.31273 -10.26449 -10.25316 -10.21540 -10.20997 -10.20937 -10.19846 -10.19783 -10.19511 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17039 -10.16650 -10.16563 -1.11723 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77015 -0.75441 -0.74273 -0.72114 -0.70398 -0.70069 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52855 -0.50699 -0.49423 -0.48665 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39943 -0.39383 -0.39314 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 -0.02100 -0.00787 0.00033 0.00621 0.00701 0.01158 0.01614 0.01811 0.02213 0.02593 0.02809 0.03247 0.03387 0.03505 0.04062 0.04335 0.04493 0.04899 0.05028 0.05267 0.05769 0.06126 0.06286 0.06767 0.06903 0.07017 0.07335 0.07785 0.08264 0.08677 0.08817 0.08980 0.09445 0.09762 0.10006 0.10392 0.10466 0.11038 0.11353 0.11451 0.11878 0.12191 0.12592 0.13135 0.13264 0.13338 0.13591 0.13922 0.14267 0.14344 0.14976 0.15328 0.15474 0.15953 0.16195 0.16745 0.17020 0.17117 0.17247 0.17341 0.17856 0.18174 0.18333 0.18589 0.18949 0.19090 0.19266 0.19383 0.19926 0.20016 0.20529 0.20567 0.20985 0.21076 0.21533 0.21646 0.21811 0.21987 0.22386 0.22700 0.23002 0.23077 0.23232 0.23652 0.23818 0.24213 0.24358 0.24551 0.24742 0.25194 0.25329 0.25757 0.26020 0.26278 0.26656 0.26973 0.27394 0.27504 0.27683 0.28388 0.28431 0.28617 0.28905 0.29458 0.29844 0.30076 0.30352 0.30449 0.30932 0.31632 0.31964 0.32340 0.32538 0.32993 0.33740 0.34448 0.34628 0.35314 0.35594 0.36201 0.36389 0.36942 0.37080 0.38043 0.38240 0.38784 0.39526 0.39991 0.40314 0.41397 0.42383 0.42676 0.42975 0.43199 0.44119 0.44645 0.44933 0.46088 0.46767 0.47410 0.47807 0.48256 0.48741 0.50005 0.50540 0.51336 0.51863 0.52200 0.53082 0.53804 0.54410 0.55169 0.55770 0.55863 0.57239 0.57549 0.57733 0.57914 0.59069 0.59496 0.60179 0.60564 0.60904 0.61270 0.61827 0.62265 0.62644 0.62954 0.63409 0.63771 0.64766 0.64884 0.65182 0.65493 0.65694 0.66156 0.66430 0.66939 0.67292 0.67871 0.68210 0.68447 0.68916 0.69097 0.69431 0.70190 0.70574 0.70992 0.71128 0.71774 0.72266 0.72423 0.73018 0.73160 0.73441 0.73713 0.74041 0.74718 0.74779 0.75582 0.75809 0.76572 0.77443 0.77502 0.78011 0.78217 0.79212 0.80786 0.81472 0.82615 0.83088 0.83517 0.84719 0.85137 0.85904 0.87958 0.89037 0.90130 0.90594 0.91645 0.92818 0.93202 0.93764 0.95307 0.96486 0.97475 0.98661 0.99604 1.00452 1.01547 1.01978 1.03376 1.03954 1.05264 1.06358 1.07478 1.08080 1.08624 1.09597 1.10063 1.13057 1.14394 1.14891 1.15406 1.17552 1.17641 1.19251 1.20741 1.22034 1.22105 1.23014 1.24043 1.25025 1.26262 1.27391 1.27627 1.28517 1.29924 1.30409 1.31999 1.32485 1.34289 1.35273 1.35828 1.37049 1.37318 1.37817 1.39696 1.39876 1.40982 1.41411 1.42731 1.43972 1.44666 1.45050 1.45549 1.45824 1.46122 1.46840 1.48606 1.49165 1.49473 1.49959 1.50746 1.51299 1.51884 1.53868 1.54212 1.54893 1.55363 1.56260 1.57325 1.57809 1.58137 1.59081 1.59461 1.59971 1.60414 1.60568 1.61248 1.61807 1.62447 1.63440 1.64671 1.65180 1.65494 1.65708 1.66230 1.67276 1.68297 1.68466 1.68909 1.69618 1.70598 1.70859 1.71253 1.72356 1.72444 1.73564 1.73824 1.74194 1.74769 1.75269 1.76729 1.77182 1.78520 1.79247 1.79636 1.82148 1.82631 1.83556 1.84523 1.85175 1.86336 1.86527 1.87490 1.88759 1.89123 1.89329 1.90008 1.90573 1.91553 1.95096 1.95611 1.96469 1.98318 1.98914 1.99805 1.99864 2.01859 2.02793 2.03282 2.05049 2.05142 2.05683 2.06946 2.08429 2.08630 2.09839 2.10537 2.10942 2.12899 2.13442 2.14032 2.15517 2.16832 2.17650 2.18040 2.20622 2.21212 2.23308 2.23638 2.24704 2.27549 2.30112 2.31099 2.31842 2.32932 2.33607 2.35428 2.37050 2.38117 2.40130 2.41912 2.42923 2.44052 2.45913 2.46224 2.47200 2.47455 2.48249 2.48972 2.49632 2.50659 2.51096 2.51978 2.53159 2.53635 2.53927 2.54435 2.55164 2.55699 2.55898 2.57326 2.58422 2.59466 2.60040 2.60707 2.61752 2.61905 2.62626 2.63116 2.64284 2.64803 2.65614 2.66281 2.68203 2.68473 2.68672 2.70108 2.71422 2.72022 2.72647 2.73821 2.74405 2.76567 2.77816 2.77948 2.78808 2.80892 2.82457 2.83328 2.84696 2.85042 2.86665 2.87076 2.87676 2.87983 2.88754 2.89278 2.89943 2.90545 2.91247 2.93179 2.94215 2.94559 2.95995 2.98053 2.99842 3.01499 3.02584 3.03365 3.03895 3.04420 3.06599 3.08009 3.08164 3.09506 3.11117 3.11887 3.14129 3.15407 3.16442 3.18534 3.20379 3.21152 3.22722 3.25250 3.25869 3.28012 3.29975 3.32928 3.35593 3.37047 3.37066 3.38239 3.44877 3.48626 3.52441 3.55872 3.57972 3.62024 3.64483 3.67047 3.69185 3.70023 3.74714 3.75508 3.78751 3.79605 3.81136 3.81344 3.82188 3.82819 3.83360 3.84160 3.84267 3.86599 3.87405 3.91733 4.03256 4.08351 4.13878 4.14783 4.16279 4.21783 4.26196 4.26956 4.29819 4.39070 4.39977 4.51835 4.56265 4.58780 5.07862 5.10186 5.13881 5.22668 5.30288 5.39425 5.66118 5.74810 5.90680 23.55498 23.64108 23.68734 23.79782 23.82069 23.85690 23.87830 23.88554 23.89641 23.92868 23.94251 23.96157 23.98096 23.98457 23.98569 24.01614 24.20241 24.24310 25.13751 49.92652 50.02817 50.03408 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 O O O 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 H H H H H 0.182239 -0.211880 -0.292582 0.298824 0.685314 -0.004232 -0.535340 -0.517219 -0.215037 -0.717706 0.148877 -0.607514 -0.606280 -0.762586 -0.595956 0.503283 0.626031 0.089665 -0.648640 -0.494570 0.840252 -0.973105 0.139913 0.157172 0.140313 0.144124 0.166231 0.127724 0.149188 0.150021 0.092344 0.211232 0.208816 0.192246 0.146206 0.144215 0.135138 0.148030 0.150151 0.137803 0.183686 0.166171 0.187304 0.185516 0.193214 0.151405 -0.00000 -4.1261 1.1093 0.5941 4.3137 -149.8319 -128.0586 -134.7339 3.3596 12.0467 0.2867 -12.2905 9.4829 2.8075 3.3596 12.0467 0.2867 -172.6768 -4.5819 -4.9825 -17.2868 36.3402 60.9999 -2.8416 5.7864 -8.5908 -15.5676 -10611.0743 -2749.8538 -863.6051 119.6956 277.8296 -36.8469 -71.8324 15.6938 7.5665 -2166.0719 -1785.3265 -611.7266 -39.6068 -22.4160 3.8922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RRCONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3691741 RMSD=3.865e-09 PG=C01 [X(C19H24O3)] 0 0.4873328619 -1.0737947453 -0.2525489677 0 -0.7042001073 -1.0329760472 1.6729283477 0 5.0854760792 -1.4150341 -0.7871450711 0 -3.1190694961 -1.6792019099 -0.2428181486 0 -3.1014411587 -0.2074967013 0.0891993846 0 -1.8269895988 -0.8792684472 -0.4458273591 0 -3.2288415455 -2.665556548 0.9053169832 0 -3.8030767905 -2.1620526109 -1.5096902591 0 -3.7771994787 0.8291851882 -0.7186375551 0 -0.6682854155 -1.0050754872 0.462070693 0 -4.3808259121 1.9380017715 -0.2660084659 0 1.7337152222 -1.184125513 0.4827891726 0 -5.0293012491 2.9094509356 -1.2204588787 0 -4.4841896203 2.3335056179 1.1846444761 0 2.7489087698 -1.9812620328 -0.3359844635 0 2.3643831667 0.1815103992 0.6831058828 0 3.632309553 0.2067609933 0.2331897776 0 3.9949728128 -1.0991506104 -0.3605673209 0 1.5947009307 1.2841069978 1.3238878321 0 4.6292658217 1.3388299412 0.2862142368 0 4.2320350271 2.4985259699 -0.5104064788 0 3.8926957211 3.4491344386 -1.1630813961 0 -3.0354163612 -0.0152972039 1.1536392158 0 -1.5606134277 -0.6768793989 -1.4758743127 0 -2.7794174501 -3.6259717898 0.631944987 0 -4.2848664587 -2.843361074 1.1319121201 0 -2.73635791 -2.3046051003 1.8071255607 0 -3.6617626081 -1.48524838 -2.3534245181 0 -4.8792743357 -2.2666085134 -1.3399343274 0 -3.4103986709 -3.1415928694 -1.7983349995 0 -3.7737689272 0.6671267473 -1.7933550841 0 1.5142176145 -1.6401837637 1.4506148211 0 2.3909915388 -2.1149387896 -1.3595020714 0 2.9785995809 -2.9661918775 0.0728083705 0 -6.095713049 3.0256387351 -0.9931971165 0 -4.5797876316 3.9052739511 -1.1270092644 0 -4.9356627501 2.5898013662 -2.2604408025 0 -4.0306038663 3.3188620227 1.34297067 0 -5.5362334311 2.4241088638 1.4793358278 0 -4.0053384524 1.6309383889 1.8658394503 0 0.7580253894 1.5740444315 0.6789796557 0 2.2092770785 2.1679067888 1.4937185189 0 1.1554986827 0.9449436518 2.2662510801 0 4.7852052897 1.6512270983 1.3254020553 0 5.5887844302 0.955845506 -0.076827234 0 3.6005394698 4.2884905903 -1.7453778229 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.0738,-.2525;-.7042,-1.033,1.6729;5.0855,-1.415,-.7871;-3.1191,-1.6792,-.2428;-3.1014,-.2075,.0892;-1.827,-.8793,-.4458;-3.2288,-2.6656,.9053;-3.8031,-2.1621,-1.5097;-3.7772,.8292,-.7186;-.6683,-1.0051,.4621;-4.3808,1.938,-.266;1.7337,-1.1841,.4828;-5.0293,2.9095,-1.2205;-4.4842,2.3335,1.1846;2.7489,-1.9813,-.336;2.3644,.1815,.6831;3.6323,.2068,.2332;3.995,-1.0992,-.3606;1.5947,1.2841,1.3239;4.6293,1.3388,.2862;4.232,2.4985,-.5104;3.8927,3.4491,-1.1631;-3.0354,-.0153,1.1536;-1.5606,-.6769,-1.4759;-2.7794,-3.626,.6319;-4.2849,-2.8434,1.1319;-2.7364,-2.3046,1.8071;-3.6618,-1.4852,-2.3534;-4.8793,-2.2666,-1.3399;-3.4104,-3.1416,-1.7983;-3.7738,.6671,-1.7934;1.5142,-1.6402,1.4506;2.391,-2.1149,-1.3595;2.9786,-2.9662,.0728;-6.0957,3.0256,-.9932;-4.5798,3.9053,-1.127;-4.9357,2.5898,-2.2604;-4.0306,3.3189,1.343;-5.5362,2.4241,1.4793;-4.0053,1.6309,1.8658;.758,1.574,.679;2.2093,2.1679,1.4937;1.1555,.9449,2.2663;4.7852,1.6512,1.3254;5.5888,.9558,-.0768;3.6005,4.2885,-1.7454; 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 Prallethrin_RR CONF33 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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1.772450 1.772507 0.000000 6.500221 5.487470 10.490476 5.322242 3.856228 5.067545 6.053729 6.183031 3.242365 5.547757 2.149010 7.365065 2.781400 1.096237 8.767668 7.153618 8.344880 9.318302 5.982027 8.945983 8.507594 8.311194 3.484661 5.478384 7.092372 6.171077 5.789119 6.072797 6.254255 7.210405 4.115119 7.439675 8.835521 9.499692 3.131826 2.597361 3.786190 0.000000 7.177611 5.944532 11.519404 5.064154 3.845262 5.327011 5.617673 5.742037 3.235594 6.040782 2.148835 8.177079 2.789521 1.096288 9.557524 8.251241 9.514814 10.326785 7.223157 10.292655 9.969136 9.845697 3.508684 5.844224 6.702356 5.425206 5.505223 5.786775 5.512051 6.799951 4.111420 8.138069 9.565712 10.175266 2.605432 3.146692 3.791315 1.756730 0.000000 5.655727 4.246312 9.947823 4.023548 2.711701 4.048474 4.470506 5.081525 2.715580 4.478287 2.186334 6.540195 3.494042 1.089461 7.969685 6.638754 7.938986 8.741582 5.636883 8.782763 8.617051 8.652118 2.039135 4.740227 5.537191 4.542702 4.135488 5.256506 5.121681 6.046254 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4.928453 3.918772 5.014395 1.759415 0.000000 6.377672 7.650726 5.971050 9.111761 8.276238 7.606092 10.100762 9.822352 8.212918 7.149653 8.450771 6.196716 8.755081 8.818721 6.482396 4.928783 4.536106 5.576733 4.740264 3.726411 2.264490 1.062517 8.423942 7.166940 10.440030 11.014614 9.810477 9.297678 10.725714 10.215782 8.215656 7.050978 6.528079 7.504867 9.807032 8.212611 8.718806 8.289296 9.866880 8.829091 4.617966 4.113907 5.766342 4.217616 4.224181 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6312,-1.0725,-.306;-.5426,-1.1363,1.6297;5.2255,-1.3647,-.899;-2.9725,-1.694,-.2949;-2.9578,-.2413,.1123;-1.6856,-.8788,-.4681;-3.0676,-2.7387,.8018;-3.6662,-2.1141,-1.5788;-3.6452,.8325,-.6349;-.5181,-1.0459,.4216;-4.2492,1.9138,-.1203;1.8847,-1.2148,.4114;-4.9104,2.9301,-1.0176;-4.3407,2.2336,1.3497;2.8956,-1.9641,-.4565;2.5117,.1416,.6761;3.7752,.1957,.2166;4.1377,-1.0762,-.4469;1.7434,1.2062,1.3797;4.768,1.3281,.3189;4.3587,2.5254,-.4133;4.0094,3.5068,-1.013;-2.8827,-.1038,1.1846;-1.4296,-.6224,-1.4887;-2.6168,-3.6817,.4752;-4.1207,-2.9327,1.0284;-2.5683,-2.4224,1.7165;-3.5355,-1.3941,-2.3878;-4.7403,-2.2322,-1.4049;-3.2722,-3.0757,-1.9211;-3.6511,.726,-1.7165;1.6761,-1.7211,1.3563;2.5288,-2.0465,-1.4823;3.1331,-2.9677,-.1011;-5.9752,3.0296,-.775;-4.4641,3.9219,-.877;-4.8251,2.6649,-2.0734;-3.8897,3.2116,1.5544;-5.3904,2.3041,1.6581;-3.8527,1.4991,1.9894;.8996,1.5251,.7582;2.3559,2.0829,1.5893;1.3144,.8169,2.3073;4.9323,1.5873,1.3714;5.7257,.9687,-.072;3.7085,4.3737,-1.5486; 0.4164867 0.1341233 0.1125281 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= 1074 RedAO= T EigKep= 1.01D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.15D-07 NBFU= 1073 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= 1191 1191 1191 1191 1191 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.375466188885 -964.433053468262 -0.057587279377 -964.433068178170 -0.000014709909 -964.433271162332 -0.000202984162 -964.433316010178 -0.000044847846 -964.433321696807 -0.000005686630 -964.433322036032 -0.000000339225 -964.433322081663 -0.000000045631 -964.433322083148 -0.000000001484 -964.433322083735 -0.000000000588 -964.433322083645 0.000000000091 -964.433322083612 0.000000000032 -964.433322084 12 9.598882921794e+02 -5.725113748771e+03 2.060522114999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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. PT14365.600S Fri Sep 6 07:39:55 2024 -19.17792 -19.11766 -19.11508 -10.30950 -10.26201 -10.25094 -10.21417 -10.20875 -10.20839 -10.19709 -10.19640 -10.19388 -10.18700 -10.18590 -10.18128 -10.18119 -10.17248 -10.17225 -10.16993 -10.16906 -10.16665 -10.16428 -1.11328 -1.04618 -1.02893 -0.89371 -0.87812 -0.81734 -0.80820 -0.76879 -0.75314 -0.74121 -0.71970 -0.70305 -0.69986 -0.69217 -0.68206 -0.63746 -0.58549 -0.57273 -0.56365 -0.54854 -0.54601 -0.52735 -0.50603 -0.49300 -0.48550 -0.48033 -0.47738 -0.47190 -0.46194 -0.46027 -0.44509 -0.44190 -0.43799 -0.43122 -0.42810 -0.42313 -0.41422 -0.40943 -0.40894 -0.40049 -0.39855 -0.39343 -0.39263 -0.38420 -0.38028 -0.37784 -0.37452 -0.36499 -0.36314 -0.33887 -0.33030 -0.31701 -0.29784 -0.29125 -0.28618 -0.28147 -0.27295 -0.25755 -0.23671 -0.06279 -0.02047 -0.00899 -0.00062 0.00516 0.00658 0.01060 0.01526 0.01700 0.02095 0.02474 0.02712 0.03127 0.03282 0.03428 0.03976 0.04229 0.04402 0.04763 0.04917 0.05145 0.05613 0.05976 0.06159 0.06590 0.06737 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2.64554 2.65537 2.68248 2.68473 2.68716 2.69445 2.70777 2.73740 2.75629 2.76921 2.77576 2.79012 2.79287 2.80071 2.80388 2.81066 2.81813 2.82336 2.82780 2.83154 2.84065 2.84215 2.85054 2.86996 2.87460 2.88093 2.88834 2.89671 2.89818 2.90657 2.91033 2.92114 2.92697 2.93862 2.94712 2.95241 2.95854 2.96302 2.96601 2.97158 2.97848 2.98794 2.98832 2.99839 3.00344 3.00539 3.01667 3.01992 3.02285 3.02980 3.03576 3.04006 3.04712 3.05737 3.05998 3.06365 3.07389 3.07728 3.08253 3.08656 3.09431 3.09821 3.10919 3.11830 3.12318 3.13006 3.13779 3.14602 3.15185 3.16333 3.16993 3.17325 3.17925 3.18362 3.18544 3.19841 3.20036 3.21195 3.22430 3.22837 3.23551 3.23935 3.24722 3.25003 3.25268 3.25507 3.26141 3.26821 3.26930 3.28139 3.28341 3.28818 3.29301 3.30394 3.31553 3.32236 3.33264 3.33362 3.33562 3.34517 3.34983 3.36029 3.36565 3.36950 3.37156 3.38253 3.38716 3.39651 3.39904 3.40830 3.42023 3.43199 3.43555 3.44957 3.46475 3.47036 3.49582 3.49979 3.51241 3.52668 3.52955 3.53975 3.55179 3.56484 3.57373 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4.74342 4.75035 4.76101 4.77382 4.77705 4.79106 4.79771 4.80403 4.82626 4.85373 4.86242 4.87687 4.90680 4.92996 4.93880 4.96997 4.98205 5.01393 5.08039 5.08753 5.10768 5.11269 5.12596 5.13088 5.17745 5.22768 5.29310 5.30401 5.33376 5.34678 5.37106 5.41312 5.42134 5.44475 5.46697 5.49835 5.52445 5.52865 5.54565 5.55594 5.56973 5.60959 5.61594 5.62586 5.64754 5.65926 5.67882 5.69223 5.72384 5.73704 5.74188 5.75209 5.75428 5.76409 5.77089 5.77903 5.78641 5.80360 5.80764 5.81045 5.81589 5.82852 5.83480 5.85389 5.85721 5.87477 5.90374 5.91635 5.93506 6.00280 6.01955 6.02270 6.11853 6.13468 6.18083 6.33674 6.36441 6.40268 6.45167 6.59818 6.64284 6.68585 6.95756 7.01273 7.03042 7.06646 7.09603 7.12891 7.13264 7.14235 7.15985 7.18302 7.20762 7.21831 7.22520 7.25232 7.26336 7.27818 7.28985 7.29425 7.29889 7.32806 7.35240 7.35796 7.36399 7.37055 7.37174 7.39335 7.40081 7.40508 7.42563 7.43140 7.43808 7.45008 7.45178 7.45901 7.49004 7.49105 7.53852 7.55627 7.56525 7.58072 7.60582 7.63411 7.63750 7.64539 7.67137 7.68319 7.70291 7.70933 7.72055 7.73608 7.74583 7.78166 7.78793 7.79424 7.81996 7.83294 7.84292 7.86004 7.91625 7.93567 7.96341 7.98477 8.01478 8.01581 8.04200 8.04486 8.05091 8.06438 8.07553 8.08731 8.09906 8.10330 8.11876 8.12084 8.14325 8.15449 8.18360 8.22212 8.26212 8.27219 8.31302 8.36747 8.40776 8.43099 8.45461 8.48793 8.52539 8.59878 8.61505 8.61872 8.64225 8.69362 8.73636 8.75346 8.89587 9.02579 9.28808 14.40844 14.44316 14.45001 14.46670 14.47096 14.49212 14.61574 14.68892 14.70487 14.81155 14.83613 14.97860 15.05165 15.09981 15.21700 23.99669 24.21922 24.25043 24.32690 24.43332 24.43692 24.44082 24.50567 24.51859 24.58320 24.61576 24.66049 24.71668 24.75819 25.11884 25.16526 25.68994 25.73006 27.03986 50.25132 50.44672 50.51849 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 O O O 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 H H H H H -0.485525 -0.684957 -0.789776 0.201441 0.490988 0.017788 -0.529016 -0.463597 -0.682742 0.090913 0.457333 0.491605 -0.552523 -0.532284 -0.226419 0.557888 0.076141 -0.097452 -0.621272 -0.536134 0.107544 -0.105906 0.131217 0.117938 0.141488 0.138040 0.173774 0.146755 0.144826 0.142364 0.125310 0.162796 0.183316 0.159664 0.157337 0.155936 0.127419 0.156146 0.154220 0.155464 0.201717 0.161024 0.173109 0.190583 0.187772 0.227748 -0.00000 -4.0777 1.0931 0.5633 4.2591 -149.4256 -128.0773 -134.4923 3.3690 11.8138 0.3336 -12.0939 9.2544 2.8394 3.3690 11.8138 0.3336 -169.9581 -5.2667 -4.4845 -16.8843 35.5835 60.4267 -2.1123 5.4179 -8.5315 -15.4718 -10581.8514 -2752.1428 -862.6262 118.2345 271.5736 -38.5161 -70.5051 14.6325 7.4592 -2164.3886 -1783.4374 -611.6978 -38.8471 -22.5464 3.5609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4333221 RMSD=4.013e-09 Dipole=-1.604247,0.4474726,0.1843196 Quadrupole=-9.1260386,6.8688741,2.2571645,3.0190479,8.5386545,-0.0061662 PG=C01 [X(C19H24O3)] 0 0.4873328619 -1.0737947453 -0.2525489677 0 -0.7042001073 -1.0329760472 1.6729283477 0 5.0854760792 -1.4150341 -0.7871450711 0 -3.1190694961 -1.6792019099 -0.2428181486 0 -3.1014411587 -0.2074967013 0.0891993846 0 -1.8269895988 -0.8792684472 -0.4458273591 0 -3.2288415455 -2.665556548 0.9053169832 0 -3.8030767905 -2.1620526109 -1.5096902591 0 -3.7771994787 0.8291851882 -0.7186375551 0 -0.6682854155 -1.0050754872 0.462070693 0 -4.3808259121 1.9380017715 -0.2660084659 0 1.7337152222 -1.184125513 0.4827891726 0 -5.0293012491 2.9094509356 -1.2204588787 0 -4.4841896203 2.3335056179 1.1846444761 0 2.7489087698 -1.9812620328 -0.3359844635 0 2.3643831667 0.1815103992 0.6831058828 0 3.632309553 0.2067609933 0.2331897776 0 3.9949728128 -1.0991506104 -0.3605673209 0 1.5947009307 1.2841069978 1.3238878321 0 4.6292658217 1.3388299412 0.2862142368 0 4.2320350271 2.4985259699 -0.5104064788 0 3.8926957211 3.4491344386 -1.1630813961 0 -3.0354163612 -0.0152972039 1.1536392158 0 -1.5606134277 -0.6768793989 -1.4758743127 0 -2.7794174501 -3.6259717898 0.631944987 0 -4.2848664587 -2.843361074 1.1319121201 0 -2.73635791 -2.3046051003 1.8071255607 0 -3.6617626081 -1.48524838 -2.3534245181 0 -4.8792743357 -2.2666085134 -1.3399343274 0 -3.4103986709 -3.1415928694 -1.7983349995 0 -3.7737689272 0.6671267473 -1.7933550841 0 1.5142176145 -1.6401837637 1.4506148211 0 2.3909915388 -2.1149387896 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