Gaussian 16 GINC-HUMERA APULGAR Optimization Prallethrin_RS CONF1 water EM64L-G16RevC.01 10-Oct-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 scrf=(smd,Solvent=Water) 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:-.6327,-.0657,1.0379;-1.8192,-1.6228,2.0993;3.2446,-2.0205,.0091;-3.2156,.9996,-.1306;-2.6928,-.01,-1.0922;-2.8703,-.3882,.384;-2.4035,2.2177,.2385;-4.699,1.2875,-.1695;-1.3654,.1236,-1.745;-1.7464,-.7489,1.2594;-.6262,-.8887,-2.2052;.5506,-.4303,1.7562;.6832,-.6454,-2.8914;-1.0195,-2.3263,-2.066;1.1778,-1.725,1.2507;1.5516,.6448,1.4275;2.6126,.1527,.7732;2.4618,-1.2909,.5852;1.32,2.0632,1.7996;3.7861,.9274,.2571;3.4538,1.6377,-.9727;3.1465,2.2144,-1.9825;-3.4481,-.4881,-1.7106;-3.7296,-1.0164,.5871;-2.6071,2.5193,1.2674;-1.3298,2.0936,.1333;-2.6958,3.0483,-.4068;-5.0542,1.6413,.8;-4.9176,2.0623,-.9066;-5.2787,.4028,-.4353;-.9893,1.1332,-1.8832;.342,-.4516,2.8289;.5476,-2.2664,.543;1.4054,-2.4123,2.0673;.9093,.4172,-2.9797;1.5042,-1.1214,-2.3481;.6877,-1.0774,-3.8955;-1.9322,-2.4682,-1.4898;-1.1679,-2.7841,-3.0475;-.2236,-2.8973,-1.5808;.3408,2.2177,2.2483;1.4073,2.7181,.9312;2.0737,2.3911,2.5192;4.1212,1.6465,1.0089;4.6284,.257,.0729;2.8752,2.732,-2.875; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499765/Gau-3870201.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499765/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Prallethrin_RS CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1.3252 1.4315 1.2143 1.2153 1.489 1.5198 1.5098 1.5116 1.5341 1.4854 1.087 1.4696 1.0836 1.0914 1.086 1.0916 1.0915 1.0915 1.0906 1.3352 1.0862 1.4981 1.4969 1.5249 1.5053 1.0929 1.09 1.0935 1.0931 1.0886 1.0932 1.0932 1.51 1.0913 1.0914 1.3401 1.4846 1.4635 1.4979 1.0881 1.0911 1.0925 1.4585 1.093 1.0921 1.2028 1.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 118.6509 121.0662 117.1973 122.1215 113.9291 112.3633 122.4557 114.9444 123.2614 111.0149 114.2348 126.838 114.3729 123.0402 114.5211 110.6381 110.6746 114.5789 108.9909 107.8999 107.2807 107.1191 110.9921 110.4359 111.924 107.7311 107.8468 107.7452 125.3143 116.6708 117.9835 122.4806 114.6198 122.88 121.2367 123.4053 115.3537 112.9481 104.9629 109.8578 105.0976 112.7886 110.8049 112.1302 110.9798 111.1114 107.9899 108.0543 106.3333 113.2497 110.7555 110.5846 107.8681 107.9051 106.1732 104.5824 113.4978 111.8614 110.3591 109.4823 107.048 111.7663 121.5908 126.6393 110.0815 126.7629 123.1366 125.7344 125.9214 108.3363 112.2971 111.1888 110.1362 108.3603 107.8536 106.7923 111.3384 110.0915 110.1663 109.234 109.4172 106.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 178.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0771 180.1021 179.6342 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 4.0919 -174.3411 73.938 -172.1123 -52.9413 -0.4921 -146.8298 143.5039 -2.8338 -0.7522 144.6219 -141.114 4.2601 -147.9827 -25.7171 94.2652 -74.4656 47.8 167.7823 66.4453 -171.2891 -51.3068 153.6186 -86.9696 33.0689 84.8815 -155.7068 -35.6683 -59.3704 60.0413 -179.9202 -4.651 -144.0126 136.4133 -2.9483 154.3573 -27.7308 80.8687 -101.2194 -59.0896 118.8223 -36.3254 145.2486 36.5372 -141.8888 177.2524 -1.1736 177.9207 -2.868 0.0337 179.245 -1.7251 119.1404 -122.7661 179.0034 -60.131 57.9625 -4.1335 117.1947 -125.3846 175.1202 -63.5515 53.8692 110.381 -9.9566 -131.2143 -3.4871 -123.8247 114.9176 -124.3091 115.3532 -5.9045 -116.9951 62.3561 2.3527 -178.2962 124.4708 -56.178 -177.4139 3.5611 -55.0038 125.9712 62.5757 -116.4493 -0.0955 178.346 -179.4067 -0.9652 -4.3456 -125.953 115.8724 174.9034 53.296 -64.8786 178.7148 -2.2625 0.2059 179.2286 -77.1953 44.1023 161.2244 101.0565 -137.6459 -20.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1900.1636092301 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= 1.41D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.28D-07 NBFU= 627 Berny optimization. local minimum Step number 37 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00076 0.00139 0.00183 0.00356 0.00534 0.00771 0.00792 0.00982 0.01171 0.01493 0.01562 0.01701 0.01840 0.01972 0.02187 0.02196 0.02406 0.02982 0.03426 0.03648 0.03805 0.04093 0.04352 0.04358 0.04534 0.04893 0.05505 0.05630 0.05639 0.05824 0.05971 0.06537 0.06766 0.06950 0.07043 0.07278 0.07353 0.07408 0.07470 0.07769 0.07942 0.08100 0.08414 0.08681 0.08950 0.09271 0.09871 0.10636 0.11279 0.13428 0.14608 0.15763 0.15960 0.15978 0.15993 0.16000 0.16001 0.16004 0.16008 0.16016 0.16020 0.16031 0.16054 0.16093 0.16117 0.16247 0.16488 0.16658 0.17360 0.18054 0.19513 0.20910 0.22316 0.22540 0.23864 0.24602 0.24830 0.25030 0.25097 0.25158 0.25591 0.26291 0.26452 0.29204 0.29843 0.30331 0.30724 0.31222 0.31442 0.31793 0.32605 0.32685 0.32863 0.33713 0.33822 0.34216 0.34429 0.34449 0.34459 0.34462 0.34513 0.34536 0.34602 0.34633 0.34649 0.34656 0.34666 0.34683 0.34721 0.34765 0.34794 0.34914 0.34987 0.35012 0.35164 0.35254 0.35493 0.35605 0.35784 0.37024 0.37608 0.37757 0.39360 0.44119 0.55676 0.58637 0.59525 0.79579 0.93073 0.97429 1.03621 -1.34502047e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.53561 2.75035 2.31850 2.31963 2.82948 2.90262 2.86497 2.87123 2.94486 2.81568 2.05322 2.77844 2.04607 2.06765 2.05277 2.06861 2.06843 2.06893 2.06490 2.53200 2.05338 2.84431 2.84345 2.89406 2.86154 2.06202 2.06316 2.07165 2.07225 2.06099 2.07258 2.07110 2.86192 2.06153 2.06299 2.54861 2.80544 2.77454 2.84700 2.06967 2.06817 2.05953 2.76579 2.06484 2.06919 2.27470 2.01435 2.05413 2.10887 2.04754 2.11384 1.99055 1.96806 2.14544 2.00693 2.14035 1.92546 2.00066 2.22594 2.00349 2.13656 2.00424 1.92465 1.92165 1.97673 1.90579 1.88729 1.88152 1.88826 1.93086 1.91873 1.95061 1.88482 1.89002 1.88697 2.18547 2.03481 2.06291 2.13129 2.00748 2.14377 2.11911 2.15397 2.00965 1.96131 1.84983 1.89307 1.84155 1.97421 1.94001 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0.00013 0.00019 0.00021 0.00011 0.00017 0.00019 0.00016 0.00022 0.00023 -0.00010 -0.00008 -0.00005 -0.00002 -0.00008 -0.00005 -0.00015 -0.00014 -0.00019 -0.00018 -0.00022 -0.00020 -0.00004 -0.00003 -0.00007 -0.00006 -0.00003 -0.00006 -0.00008 0.00000 -0.00003 -0.00005 0.00013 0.00012 0.00012 0.00011 0.00036 0.00036 0.00035 0.00037 0.00037 0.00036 2.53563 2.75035 2.31849 2.31963 2.82947 2.90263 2.86496 2.87123 2.94487 2.81569 2.05322 2.77843 2.04607 2.06764 2.05277 2.06861 2.06843 2.06893 2.06490 2.53200 2.05338 2.84431 2.84345 2.89404 2.86155 2.06203 2.06317 2.07165 2.07225 2.06099 2.07258 2.07110 2.86191 2.06153 2.06298 2.54861 2.80544 2.77454 2.84699 2.06967 2.06816 2.05954 2.76578 2.06485 2.06919 2.27470 2.01435 2.05413 2.10887 2.04755 2.11387 1.99053 1.96805 2.14543 2.00693 2.14033 1.92546 2.00067 2.22596 2.00347 2.13656 2.00421 1.92467 1.92166 1.97673 1.90579 1.88730 1.88152 1.88825 1.93086 1.91874 1.95062 1.88482 1.89002 1.88697 2.18547 2.03480 2.06292 2.13128 2.00747 2.14378 2.11913 2.15395 2.00965 1.96137 1.84982 1.89306 1.84154 1.97420 1.93998 1.95658 1.92598 1.93638 1.88739 1.89411 1.86009 1.97238 1.92768 1.92282 1.89104 1.88950 1.85625 1.81995 1.95823 1.96708 1.91798 1.91606 1.88398 1.94333 2.09461 2.24524 1.92168 2.24179 2.11970 2.18913 2.19580 1.89814 1.91724 1.91586 1.96424 1.86054 1.90706 1.89588 1.95351 1.92699 1.90130 1.91066 1.90091 1.86829 3.11829 3.14309 3.14932 3.14236 0.13035 -2.97332 1.24218 -3.03806 -0.95355 -0.00796 -2.59392 2.51615 -0.06980 -0.04237 2.51887 -2.48301 0.07823 -2.65618 -0.54079 1.56447 -1.37156 0.74383 2.84909 1.07722 -3.09058 -0.98532 2.68122 -1.52180 0.57366 1.46980 -2.73321 -0.63775 -1.02981 1.05036 -3.13736 -0.08317 -2.49626 2.35842 -0.05468 2.73671 -0.40369 1.45591 -1.68449 -0.95873 2.18406 -0.60810 2.57172 0.65115 -2.45222 3.09289 -0.01048 -3.14158 -0.03382 -0.00120 3.10656 -0.05108 2.05378 -2.17182 3.12171 -1.05662 1.00097 -0.09275 2.02881 -2.20882 3.01695 -1.14467 0.90088 1.99932 -0.07557 -2.20667 -0.00866 -2.08355 2.06853 -2.13293 2.07536 -0.05574 -2.08434 1.05452 -0.00085 3.13801 2.14541 -0.99892 3.14054 0.01489 -1.04055 2.11698 1.02899 -2.09666 0.01058 -3.13751 -3.12797 0.00712 0.94893 -1.09148 3.07794 -2.19592 2.04685 -0.06691 3.14129 -0.01632 0.00567 3.13124 -1.69553 0.43765 2.48454 1.43891 -2.71110 -0.66422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001462 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.681580e-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 1.3418 1.4554 1.2269 1.2275 1.4973 1.536 1.5161 1.5194 1.5584 1.49 1.0865 1.4703 1.0827 1.0942 1.0863 1.0947 1.0946 1.0948 1.0927 1.3399 1.0866 1.5051 1.5047 1.5315 1.5143 1.0912 1.0918 1.0963 1.0966 1.0906 1.0968 1.096 1.5145 1.0909 1.0917 1.3487 1.4846 1.4682 1.5066 1.0952 1.0944 1.0899 1.4636 1.0927 1.095 1.2037 1.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 117.6931 120.8292 117.3155 121.1143 114.0501 112.7614 122.9245 114.9884 122.6328 110.3208 114.6294 127.5372 114.7914 122.4156 114.8345 110.2745 110.1025 113.2584 109.194 108.134 107.8033 108.1892 110.6301 109.9351 111.7619 107.9923 108.2901 108.1156 125.2183 116.5858 118.1959 122.1136 115.0199 122.8287 121.4162 123.4133 115.1446 112.375 105.9873 108.4651 105.5129 113.114 111.1544 112.103 110.3516 110.946 108.1398 108.524 106.5758 113.0095 110.4488 110.1678 108.3495 108.2597 106.3559 104.2748 112.1993 112.7037 109.8946 109.7795 107.945 111.3444 120.0118 128.6435 110.1041 128.4461 121.4488 125.4278 125.8098 108.7554 109.85 109.7687 112.5432 106.6005 109.2684 108.6262 111.9277 110.4088 108.9362 109.4725 108.9138 107.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 178.661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0872 180.4428 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 7.4676 -170.3568 71.1828 -174.0578 -54.622 -0.459 -148.6224 144.1626 -4.0007 -2.4278 144.3182 -142.2663 4.4797 -152.1868 -30.9848 89.6386 -78.5845 42.6175 163.2409 61.7209 -177.077 -56.4537 153.6288 -87.186 32.8748 84.2195 -156.5952 -36.5344 -58.997 60.1882 -179.751 -4.7639 -143.0245 135.1287 -3.1319 156.8154 -23.1132 83.4306 -96.498 -54.9184 125.153 -34.853 147.3399 37.2965 -140.5106 177.1995 -0.6076 -179.9994 -1.9409 -0.0718 177.9867 -2.91 117.6905 -124.4181 178.8803 -60.5193 57.3721 -5.2807 116.278 -126.5204 172.889 -65.5523 51.6493 114.5451 -4.341 -126.4449 -0.5025 -119.3886 118.5074 -122.2171 118.8968 -3.2071 -119.4177 60.4241 -0.0458 179.7961 122.9275 -57.2306 179.9485 0.8612 -59.6083 121.3045 58.9691 -120.1182 0.609 -179.7643 -179.2157 0.411 54.3715 -62.5337 176.3578 -125.8171 117.2777 -3.8308 179.9752 -0.9419 0.3179 179.4008 -97.1671 25.0548 142.3335 82.422 -155.3561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554648452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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:-.6327,-.0657,1.0379;-1.8192,-1.6228,2.0993;3.2446,-2.0205,.0091;-3.2156,.9996,-.1306;-2.6929,-.01,-1.0922;-2.8703,-.3882,.384;-2.4035,2.2177,.2385;-4.699,1.2875,-.1695;-1.3653,.1236,-1.745;-1.7464,-.7489,1.2594;-.6262,-.8887,-2.2052;.5506,-.4303,1.7562;.6832,-.6454,-2.8914;-1.0195,-2.3263,-2.066;1.1778,-1.725,1.2507;1.5516,.6448,1.4275;2.6126,.1527,.7732;2.4618,-1.2909,.5852;1.32,2.0632,1.7996;3.7861,.9274,.2571;3.4538,1.6377,-.9727;3.1465,2.2144,-1.9825;-3.4481,-.4881,-1.7106;-3.7296,-1.0164,.5871;-2.6071,2.5193,1.2674;-1.3298,2.0936,.1333;-2.6958,3.0483,-.4068;-5.0542,1.6413,.8;-4.9176,2.0623,-.9066;-5.2787,.4028,-.4353;-.9893,1.1332,-1.8832;.342,-.4516,2.8288;.5476,-2.2664,.543;1.4053,-2.4123,2.0673;.9093,.4172,-2.9797;1.5042,-1.1214,-2.3481;.6877,-1.0774,-3.8955;-1.9322,-2.4682,-1.4899;-1.1679,-2.7841,-3.0475;-.2236,-2.8973,-1.5808;.3408,2.2177,2.2483;1.4073,2.7181,.9312;2.0737,2.3911,2.5192;4.1212,1.6466,1.0089;4.6283,.257,.0729;2.8752,2.732,-2.875; 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4.070638 6.076080 4.629356 3.219427 2.441515 3.462271 3.524162 1.458530 0.000000 5.348213 7.486139 4.680811 6.736602 6.311762 6.969607 5.977908 8.105418 4.978407 6.575037 4.889972 5.264094 3.882350 6.162827 5.463284 4.078560 3.482732 4.398675 4.202711 2.661016 1.202761 0.000000 3.957142 4.296092 7.077967 2.182634 1.086965 2.175111 3.494512 2.663216 2.171009 3.432885 2.892811 5.292594 4.299577 3.066431 5.630059 6.010689 6.581222 6.390771 6.447117 7.629539 7.259452 7.132064 0.000000 3.270738 2.510817 7.069756 2.200806 2.215367 1.083649 3.512746 2.611573 3.511158 2.111052 4.176684 4.475500 5.631160 4.012387 5.002459 5.599744 6.451754 6.197471 6.037565 7.770039 7.815247 8.020062 2.374420 0.000000 3.260803 4.297616 7.512332 2.152681 3.460068 3.050072 1.091364 2.820967 4.044266 3.379589 5.253333 4.348547 6.175492 6.091909 5.686782 4.564473 5.752467 6.377815 3.989157 6.665462 6.521499 6.615039 4.315125 3.771435 0.000000 2.442645 4.232744 6.153518 2.196103 2.790107 2.931768 1.086004 3.477513 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4.083557 5.142598 6.283079 6.532580 5.314829 7.003992 7.083901 7.987234 7.989056 7.161979 9.106341 8.835697 8.755511 2.402324 2.336517 3.809964 4.333106 3.697435 1.763622 1.762512 0.000000 3.177574 4.913698 5.608263 2.836528 2.198767 3.315541 2.770829 4.089283 1.086207 3.740496 2.079366 4.249820 2.641458 3.464465 4.763042 4.201821 4.581702 4.886641 4.445267 5.237186 4.563403 4.275953 2.950292 4.269944 3.803231 2.259274 2.959613 4.897063 4.153150 4.585666 0.000000 2.075230 2.564032 4.340217 4.849811 4.977918 4.037348 4.623073 6.117676 4.915908 2.629226 5.144918 1.092946 5.733649 5.415499 2.193357 2.151584 3.121966 3.198763 2.887927 4.514184 5.338560 6.174262 5.913762 4.682082 4.467807 4.066790 5.652109 6.133112 6.923633 6.555648 5.146570 0.000000 2.545868 2.904806 2.760297 5.028188 4.273892 3.903256 5.376738 6.376928 3.821887 2.842313 3.290711 2.200740 3.800129 3.044098 1.091328 3.204009 3.188937 2.148865 4.573966 4.557466 5.097572 5.762808 4.920051 4.456341 5.777545 4.764689 6.298265 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5.214702 6.524435 4.682682 5.845770 4.549218 5.649009 6.160232 7.011061 3.227563 5.725670 2.155936 5.626913 1.096589 2.798889 5.077731 5.605841 5.131966 4.728941 6.508111 5.519338 4.653326 4.170875 4.748977 6.334002 7.170462 5.574706 6.334290 7.945063 7.131098 7.096869 3.460531 6.695980 4.403680 5.985568 1.776293 1.757905 0.000000 3.840136 3.791164 5.447068 3.968797 2.609213 3.017951 5.063915 4.853540 2.673076 3.350616 2.176348 4.643891 3.490900 1.090630 4.201966 5.604626 5.795529 5.040685 6.572969 6.978649 6.845388 6.939476 2.441384 3.152060 5.826569 4.919606 5.663963 5.666268 5.446058 4.516713 3.750956 5.348085 3.162344 4.788739 4.326027 3.779757 3.830224 0.000000 5.040769 5.415614 5.460884 5.216960 3.725625 4.582401 6.141257 6.106669 3.196707 4.892024 2.149440 5.678782 2.853303 1.096760 4.998249 6.329903 6.185842 5.381369 7.366057 7.091421 6.658592 6.502790 3.461964 4.841455 7.056193 5.874498 6.534539 7.045832 6.463870 5.803236 4.102643 6.552787 3.962379 5.658339 3.833796 3.251358 2.674008 1.773553 0.000000 4.013067 4.298264 3.955650 5.173539 3.846136 4.205738 5.928299 6.317389 3.247334 3.974851 2.145318 4.302729 2.745238 1.095980 3.374880 5.069606 4.864706 3.853379 6.294682 5.921282 5.796089 5.939737 3.984281 4.565144 6.704334 5.466545 6.553564 7.087762 6.877886 6.146524 4.122841 5.138395 2.327122 3.946419 3.764961 2.571572 3.050115 1.771916 1.755291 0.000000 3.331987 4.811741 5.500443 5.508496 5.965073 5.378428 4.542244 6.766050 5.646002 4.372758 6.190424 2.835337 6.379543 7.060907 4.195129 2.123130 3.274701 4.344828 1.095222 4.003347 4.915664 5.827151 7.038215 6.252389 4.322354 3.731991 5.250905 6.688546 7.279544 7.531487 5.267927 2.685130 4.978526 4.678313 6.036787 6.107709 7.469133 7.121135 8.092683 6.935136 0.000000 2.708044 4.722211 5.460092 4.299633 4.712228 4.507116 3.186231 5.615194 4.267244 3.878458 4.984919 2.890952 5.186693 6.089657 4.218786 2.121509 3.230830 4.317795 1.094426 3.922749 4.320341 4.942677 5.797057 5.519469 3.274635 2.236213 3.737842 5.726456 5.960972 6.443693 3.699241 3.268096 4.689565 5.026873 4.698051 5.171800 6.255591 6.211995 7.045050 6.188233 1.755612 0.000000 3.975976 5.917336 5.143392 6.021348 6.249277 6.094612 4.935181 7.375594 5.539902 5.255132 5.961319 3.527255 5.757147 7.063815 4.571555 2.152292 2.745874 4.158472 1.089858 2.846903 3.510819 4.354983 7.321495 7.100171 5.020186 3.944512 5.382363 7.498326 7.694176 8.179768 4.931450 3.858577 5.290063 5.268069 5.192670 5.495434 6.782608 7.372272 7.982164 6.957138 1.781878 1.774114 0.000000 5.043819 6.884968 3.989762 7.475383 7.293326 7.311629 6.634144 8.945417 6.258718 6.350808 6.210776 4.207283 5.541389 7.195769 4.545300 2.763438 2.147500 3.462816 2.900246 1.092665 2.098150 3.206825 8.281101 8.299945 6.934041 5.557525 7.071737 9.238370 9.275807 9.614106 5.760334 4.730094 5.310342 5.152124 5.062065 4.969329 6.411259 7.759630 7.990435 6.844577 3.583859 3.702253 2.232941 0.000000 5.450803 7.013125 2.738795 8.105231 7.630560 7.678321 7.548353 9.621555 6.502136 6.638294 6.091061 4.432212 5.255354 6.813885 4.153741 3.348565 2.130580 2.739563 4.131057 1.094968 2.092844 3.199339 8.510007 8.582746 7.963425 6.474015 8.070858 10.019500 10.029994 10.132143 6.231899 5.039816 4.860510 4.609511 5.048136 4.416477 5.978466 7.493310 7.515817 6.244874 4.784377 4.931660 3.783046 1.759066 0.000000 6.349459 8.371897 5.052118 7.618036 6.922860 7.788205 7.075647 8.956734 5.465403 7.482108 5.095279 6.281380 3.760319 6.279188 6.178612 5.270191 4.500380 5.061586 5.638727 3.733005 2.269667 1.065950 7.581867 8.776972 7.889265 6.159882 7.061599 9.660131 8.928577 9.479707 4.863680 7.276155 6.217761 7.118791 2.978916 3.706402 4.006261 7.192839 6.549693 6.260922 6.712590 5.654078 5.222504 4.232335 4.223396 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:-.6614,-1.06,-.3079;-1.7735,-1.5678,-2.195;3.314,.4975,-1.8432;-3.3126,-.1431,.9187;-2.6983,1.0503,.2551;-2.8857,-.27,-.5514;-2.5762,-.8872,2.0153;-4.8175,-.1273,1.1273;-1.3565,1.5818,.6257;-1.7499,-1.0313,-1.0919;-.5727,2.3232,-.1688;.5633,-1.6093,-.8707;.7716,2.8165,.2948;-.935,2.6884,-1.5828;1.1834,-.6895,-1.9265;1.5624,-1.6519,.2664;2.6446,-.8934,-.0024;2.4987,-.2533,-1.3157;1.2746,-2.4605,1.4778;3.8643,-.6653,.852;3.771,.579,1.6169;3.668,1.6075,2.2337;-3.4058,1.8024,-.0828;-3.7009,-.2559,-1.2637;-2.8907,-1.935,2.0355;-1.4962,-.8606,1.9012;-2.8286,-.4433,2.9835;-5.2122,-1.1475,1.1664;-5.0578,.3649,2.0752;-5.3319,.4089,.3261;-.9963,1.3409,1.6222;.3517,-2.6115,-1.2468;.561,.1831,-2.1298;1.3672,-1.1995,-2.8741;.9752,2.5411,1.3315;1.568,2.3986,-.3321;.8417,3.907,.2039;-1.8553,2.2127,-1.9235;-1.0512,3.7746,-1.6802;-.1271,2.402,-2.2658;1.0514,-3.4936,1.1909;.3804,-2.0743,1.9768;2.1,-2.4552,2.1894;4.0119,-1.5038,1.537;4.7472,-.6195,.206;3.5785,2.5188,2.7794; 0.4175635 0.2053755 0.1943690 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= 647 646 646 647 647 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= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-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= 648 647 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 -9.13322360e-01 -1.19206541e+00 2.01311161e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.000746072 0.009420576 -0.006229588 -0.000994242 -0.013785351 0.013586576 0.011323554 -0.011843871 -0.008614334 -0.002600853 0.006094183 -0.000463012 0.000370792 -0.000356109 -0.008967608 -0.001828870 -0.006971751 0.006844636 0.003375508 0.003405030 0.000795807 -0.004371319 0.000080495 -0.000084851 -0.000192924 0.002639142 -0.001616682 -0.008726381 0.005237817 -0.008961799 0.000538501 -0.000269725 -0.001020357 0.007254618 -0.001389990 0.006468890 0.003114955 0.001331732 -0.001099960 -0.001390152 -0.003251925 0.001544848 -0.002225238 -0.006162787 0.000244387 -0.001997233 0.004146165 0.003274549 0.002596592 -0.002313651 -0.000783809 -0.007238530 0.009319707 0.005900863 -0.001945650 0.002777500 0.001199898 0.003213354 0.001455506 -0.000132480 0.000804388 0.000995199 -0.001772912 -0.000877679 0.001502439 -0.002389126 0.000018784 -0.000410049 0.000056759 0.001185268 -0.000365022 0.000998727 -0.000615830 -0.000024386 0.002033914 0.001055144 -0.002285664 0.000701689 -0.001012922 0.001445087 -0.001456333 -0.000248309 0.000848224 0.002197267 0.000129661 0.001698133 -0.001586422 -0.000569961 -0.001512294 -0.000425644 0.000063502 0.000607684 0.000605430 -0.001999284 0.000063674 -0.000879574 -0.000696164 0.001502660 -0.000311717 0.000919127 -0.000481989 0.000552751 0.000364613 0.001580020 0.000289201 0.001265564 -0.001004028 0.001753374 -0.000415641 -0.001368101 -0.002086383 -0.001263309 0.000402407 0.001038273 0.000018849 -0.000520708 -0.002454654 0.001876079 -0.000615687 0.000858333 -0.001801636 -0.001144105 0.000219117 0.000454756 0.000485776 -0.001931415 0.002188143 0.000291738 0.001063302 -0.000313906 0.001159015 0.001098858 0.000209021 -0.001900331 -0.000476503 0.000239190 -0.000512386 0.000417715 0.013785351 0.003637063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.384719323161 -964.384720038438 -0.000000715277 -964.384720042943 -0.000000004504 -964.384720047509 -0.000000004566 -964.384720047648 -0.000000000139 -964.384720048034 -0.000000000386 -964.384720048078 -0.000000000044 -964.384720048044 0.000000000035 -964.384720048 8 9.601333285106e+02 -6.017834484981e+03 2.206714516620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 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) PT122829.400S 2024-10-11T03:55:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.181514 -0.357181 -0.418576 0.115624 0.045896 -0.268869 -0.712406 -0.290862 -0.726125 -0.016986 0.891393 -0.174775 -0.727598 -0.792947 -0.401151 -0.044257 0.878154 -0.003467 -0.744046 -0.974447 1.133533 -0.997981 0.194635 0.189516 0.167581 0.159103 0.160957 0.161380 0.166127 0.156191 0.154859 0.228239 0.235898 0.233325 0.155188 0.163069 0.160181 0.164020 0.168176 0.166337 0.179733 0.196209 0.202185 0.217234 0.218211 0.207206 -0.00000 -19.17419 -19.12412 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18589 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15381 -10.15301 -1.11689 -1.05292 -1.02604 -0.88478 -0.87414 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67609 -0.63716 -0.58785 -0.56284 -0.55690 -0.54523 -0.52547 -0.51605 -0.50054 -0.49594 -0.48107 -0.47344 -0.46995 -0.46531 -0.46455 -0.45005 -0.44184 -0.43505 -0.42898 -0.42219 -0.42054 -0.41497 -0.40833 -0.40627 -0.39716 -0.39488 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34294 -0.32796 -0.32123 -0.31139 -0.29616 -0.28893 -0.28399 -0.27858 -0.27185 -0.26666 -0.23068 -0.06534 -0.02178 0.00213 0.01125 0.01325 0.01567 0.01845 0.02349 0.02551 0.03269 0.03527 0.03601 0.04153 0.04478 0.04842 0.05140 0.05543 0.05710 0.05947 0.06296 0.06589 0.06689 0.07448 0.07988 0.08316 0.08674 0.08983 0.09269 0.09447 0.09941 0.09968 0.10469 0.10798 0.10974 0.11468 0.11623 0.11804 0.12334 0.12585 0.13193 0.13489 0.13783 0.14036 0.14190 0.14501 0.14810 0.15500 0.15663 0.15856 0.16110 0.16529 0.16765 0.16891 0.17170 0.17519 0.17778 0.17987 0.18335 0.18436 0.18867 0.19245 0.19411 0.19578 0.19761 0.19885 0.20317 0.20549 0.20766 0.20918 0.21291 0.21602 0.21650 0.21935 0.22232 0.22405 0.22726 0.22845 0.23421 0.23633 0.23726 0.24061 0.24303 0.24431 0.24887 0.25309 0.25433 0.25498 0.25970 0.26157 0.26403 0.26776 0.27027 0.27512 0.27590 0.27967 0.28250 0.28554 0.28920 0.29234 0.29716 0.30012 0.30369 0.30610 0.31322 0.31674 0.31737 0.32139 0.32490 0.33012 0.33229 0.33757 0.33838 0.34255 0.34364 0.35003 0.35119 0.35684 0.36250 0.36572 0.37058 0.37273 0.37714 0.38080 0.38504 0.38907 0.39719 0.40587 0.41094 0.41470 0.41730 0.42208 0.42924 0.43866 0.44736 0.45398 0.45513 0.46311 0.46367 0.47364 0.48100 0.48392 0.48997 0.49156 0.49540 0.51560 0.51836 0.53350 0.53800 0.55038 0.55461 0.55809 0.56412 0.57030 0.57718 0.58053 0.58497 0.59010 0.59480 0.59877 0.61106 0.61300 0.62102 0.62466 0.62856 0.63461 0.63964 0.64382 0.64479 0.65639 0.65802 0.66046 0.66526 0.66961 0.67457 0.68023 0.68175 0.68596 0.69042 0.69323 0.70045 0.70158 0.70337 0.70881 0.71124 0.71414 0.71910 0.72534 0.72651 0.73053 0.73361 0.73547 0.74178 0.74807 0.75347 0.75603 0.76044 0.76498 0.77474 0.77941 0.78283 0.79041 0.79215 0.79758 0.80409 0.80987 0.81713 0.82315 0.82562 0.82649 0.84705 0.85294 0.85907 0.86877 0.87583 0.88457 0.89086 0.90724 0.91193 0.92108 0.93645 0.94582 0.95033 0.96288 0.97726 0.98902 1.00142 1.00457 1.01912 1.03354 1.03680 1.04035 1.06232 1.06865 1.07657 1.08861 1.10113 1.10397 1.11580 1.12550 1.13364 1.14213 1.16881 1.17569 1.18485 1.19247 1.19306 1.20595 1.21810 1.21874 1.23399 1.23677 1.24966 1.25686 1.26193 1.27315 1.28380 1.29439 1.29934 1.30900 1.31282 1.32806 1.35025 1.35637 1.36645 1.38562 1.38642 1.39697 1.40156 1.41133 1.42804 1.43409 1.44059 1.45126 1.46633 1.48012 1.48379 1.48554 1.49181 1.49460 1.49631 1.50491 1.51082 1.51708 1.52713 1.53068 1.54364 1.54561 1.55696 1.56324 1.56816 1.57642 1.58554 1.58843 1.59649 1.60288 1.61110 1.61210 1.61877 1.63211 1.63619 1.64946 1.65243 1.65512 1.65862 1.66143 1.66653 1.67924 1.68543 1.69237 1.69794 1.70395 1.70834 1.71853 1.72368 1.72862 1.73533 1.73754 1.74693 1.74932 1.75676 1.76830 1.77205 1.77511 1.78225 1.78920 1.80587 1.81139 1.81350 1.82913 1.84377 1.84869 1.86325 1.86975 1.87770 1.88720 1.89390 1.90420 1.91231 1.91735 1.92357 1.94068 1.94699 1.94981 1.95903 1.96986 1.98951 1.99608 2.00163 2.00619 2.01688 2.03603 2.05348 2.05697 2.07020 2.07500 2.08074 2.08815 2.09472 2.11573 2.12000 2.12448 2.13728 2.15883 2.16610 2.17696 2.18500 2.19390 2.20214 2.21554 2.22136 2.23789 2.25015 2.26051 2.27101 2.27533 2.31226 2.32997 2.33581 2.35213 2.36152 2.38941 2.39408 2.40610 2.43824 2.45298 2.46601 2.47873 2.48359 2.49342 2.50363 2.50859 2.51048 2.52373 2.52468 2.53370 2.53956 2.54778 2.55509 2.55721 2.56579 2.57702 2.58308 2.58988 2.60158 2.61351 2.61593 2.62526 2.63772 2.64260 2.65016 2.65464 2.66542 2.66761 2.67509 2.68246 2.68834 2.69797 2.70871 2.71351 2.72500 2.73809 2.74150 2.74676 2.75909 2.77094 2.77687 2.78781 2.79976 2.81000 2.83082 2.83801 2.84238 2.85428 2.86831 2.87513 2.87761 2.88214 2.88759 2.89101 2.89542 2.89846 2.91264 2.93056 2.95742 2.95982 2.96709 2.98555 2.99758 3.01103 3.01454 3.02197 3.03384 3.03850 3.04391 3.07508 3.08322 3.09473 3.12902 3.13654 3.15066 3.16600 3.17611 3.19420 3.19853 3.22745 3.23309 3.24020 3.24715 3.26520 3.29683 3.30452 3.32053 3.33974 3.35177 3.36215 3.36789 3.37784 3.48546 3.50684 3.52602 3.54524 3.59153 3.60829 3.63503 3.67865 3.68918 3.74395 3.77835 3.78610 3.80474 3.81633 3.82147 3.82933 3.85043 3.85443 3.85880 3.86225 3.88164 3.89966 3.90659 3.97075 4.07184 4.08270 4.11496 4.15420 4.18045 4.23221 4.27835 4.29861 4.31376 4.35095 4.40818 4.54326 4.57451 4.62684 5.09938 5.12342 5.17325 5.22823 5.24076 5.44396 5.66035 5.77492 5.89899 23.56520 23.67306 23.74318 23.82533 23.83461 23.87090 23.88210 23.89467 23.91706 23.95620 23.96908 23.97381 23.99478 24.00586 24.01283 24.02145 24.21974 24.28414 25.13241 49.95544 50.02464 50.02712 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 0.165978 -0.359902 -0.415402 0.137694 0.101207 -0.240739 -0.688112 -0.298371 -0.692600 -0.074324 0.886680 -0.140598 -0.788060 -0.797222 -0.403441 0.217315 0.651354 -0.273520 -0.681470 -0.614216 0.887271 -0.978823 0.196350 0.191490 0.165537 0.147085 0.163717 0.162582 0.167257 0.158074 0.154328 0.231858 0.241917 0.233294 0.154795 0.166118 0.161483 0.163223 0.169711 0.164754 0.199767 0.194710 0.174248 0.212251 0.216742 0.208006 -0.00000 -1.11103001e+00 -9.75560972e-01 2.17758643e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8240 -2.4796 5.5349 6.6901 -140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846 -4.9178 11.5872 -6.6694 -17.3521 2.9128 -5.2846 -108.7742 -14.3953 25.6447 25.9217 -35.9764 46.2459 -4.7330 9.0752 18.1292 31.4339 -5508.1745 -1923.6606 -1703.5153 -206.1218 72.9973 9.0618 -10.0080 -39.0228 7.4761 -1218.0525 -1290.3776 -591.6614 -2.7164 36.2214 -44.7892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.38472 2.944E-9 2.507E-6 -3.1582418,-1.9438061,5.1020479,5.809114,11.9974888,6.7132438 C01 [X(C19H24O3)] -1.0731292 2.3788903 0.3424389 -0.000003903 0.000009939 0.000002095 -0.000000071 0.000001226 -0.000000580 -0.000002298 -0.000000659 0.000004271 0.000007407 0.000000616 -0.000003478 -0.000000219 0.000000431 -0.000006508 -0.000002534 0.000001055 0.000012995 -0.000001344 0.000001025 -0.000000371 -0.000000853 0.000000879 -0.000000822 -0.000000636 -0.000000433 -0.000000125 -0.000003703 -0.000004576 -0.000005306 0.000002765 -0.000000873 0.000003130 0.000004345 -0.000005830 -0.000004320 -0.000000238 -0.000001907 0.000001221 -0.000000559 -0.000001139 0.000002028 -0.000000705 0.000002889 0.000007443 -0.000003262 0.000001433 0.000001508 0.000002698 -0.000001028 -0.000000881 0.000001601 -0.000000968 -0.000003535 0.000004247 -0.000003880 0.000001144 0.000002157 -0.000001137 0.000001521 -0.000003243 -0.000002650 -0.000000696 0.000001131 -0.000000354 -0.000000138 -0.000000871 0.000000877 0.000000590 -0.000001349 0.000002799 -0.000000421 0.000001318 0.000001440 -0.000001171 0.000000254 0.000001367 -0.000001492 0.000000270 0.000000925 -0.000001201 0.000000263 0.000001805 -0.000000693 0.000000596 0.000001070 -0.000000743 -0.000000100 0.000001629 -0.000000321 -0.000000514 -0.000000256 -0.000001715 0.000000421 0.000002470 0.000000734 0.000000962 0.000000916 0.000000477 -0.000002032 -0.000000675 0.000000043 0.000000187 -0.000001592 -0.000000186 -0.000000504 -0.000001411 0.000000600 -0.000000029 -0.000001894 0.000000338 -0.000000149 0.000000050 0.000001589 -0.000002131 -0.000000632 0.000001019 -0.000000906 -0.000001244 -0.000000861 -0.000000054 0.000002011 -0.000001480 -0.000000088 0.000001148 -0.000002320 -0.000000151 0.000000421 -0.000002116 0.000001134 -0.000001061 0.000000287 -0.000000150 -0.000001413 -0.000000828 0.000000838 -0.000002810 -0.000000725 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:-.6672,.0214,1.0801;-1.788,-1.6325,2.1117;3.2656,-1.9439,-.0415;-3.3223,.9793,-.1059;-2.7353,-.0003,-1.0743;-2.9072,-.4024,.4214;-2.5627,2.2299,.2908;-4.8252,1.1961,-.1582;-1.3997,.188,-1.7074;-1.7634,-.724,1.2875;-.6365,-.793,-2.2077;.5615,-.3823,1.7475;.7033,-.5049,-2.83;-1.0185,-2.2476,-2.1572;1.1554,-1.662,1.1515;1.5719,.7072,1.4559;2.6381,.2218,.7877;2.4686,-1.216,.5431;1.3099,2.1003,1.8969;3.8617,.9611,.3123;3.7538,1.3485,-1.095;3.6386,1.6542,-2.2535;-3.4591,-.5252,-1.6917;-3.7293,-1.0787,.6189;-2.8586,2.5469,1.2954;-1.4845,2.0978,.2819;-2.8137,3.0387,-.4028;-5.2016,1.5247,.8157;-5.0651,1.9717,-.8927;-5.3565,.2842,-.4412;-1.0259,1.207,-1.7602;.364,-.4599,2.8179;.5159,-2.0925,.3796;1.3392,-2.4314,1.9038;.9215,.5645,-2.8588;1.5009,-1.0008,-2.2646;.7534,-.8983,-3.8524;-1.9335,-2.4286,-1.5921;-1.1546,-2.6434,-3.1709;-.2122,-2.8344,-1.7024;1.102,2.1171,2.9721;.4138,2.4837,1.3992;2.1418,2.7704,1.6808;4.0304,1.8512,.9232;4.7375,.3157,.4366;3.5383,1.9242,-3.2798; Gaussian 16 GINC-HUMERA APULGAR Optimization Prallethrin_RS CONF1 water 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:-.6672,.0214,1.0801;-1.788,-1.6325,2.1117;3.2656,-1.9439,-.0415;-3.3223,.9793,-.1059;-2.7353,-.0003,-1.0743;-2.9072,-.4024,.4214;-2.5627,2.2299,.2908;-4.8252,1.1961,-.1582;-1.3997,.188,-1.7074;-1.7634,-.724,1.2875;-.6365,-.793,-2.2077;.5615,-.3823,1.7475;.7033,-.5049,-2.83;-1.0185,-2.2476,-2.1572;1.1554,-1.662,1.1515;1.5719,.7072,1.4559;2.6381,.2218,.7877;2.4686,-1.216,.5431;1.3099,2.1003,1.8969;3.8617,.9611,.3123;3.7538,1.3485,-1.095;3.6386,1.6542,-2.2535;-3.4591,-.5252,-1.6917;-3.7293,-1.0787,.6189;-2.8586,2.5469,1.2954;-1.4845,2.0978,.2819;-2.8137,3.0387,-.4028;-5.2016,1.5247,.8157;-5.0651,1.9717,-.8927;-5.3565,.2842,-.4412;-1.0259,1.207,-1.7602;.364,-.4599,2.8179;.5159,-2.0925,.3796;1.3392,-2.4314,1.9038;.9215,.5645,-2.8588;1.5009,-1.0008,-2.2646;.7534,-.8983,-3.8524;-1.9335,-2.4286,-1.5921;-1.1546,-2.6434,-3.1709;-.2122,-2.8344,-1.7024;1.102,2.1171,2.9721;.4138,2.4837,1.3992;2.1418,2.7704,1.6808;4.0304,1.8512,.9232;4.7375,.3157,.4366;3.5383,1.9242,-3.2798; Optimization Prallethrin_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1.3418 1.4554 1.2269 1.2275 1.4973 1.536 1.5161 1.5194 1.5584 1.49 1.0865 1.4703 1.0827 1.0942 1.0863 1.0947 1.0946 1.0948 1.0927 1.3399 1.0866 1.5051 1.5047 1.5315 1.5143 1.0912 1.0918 1.0963 1.0966 1.0906 1.0968 1.096 1.5145 1.0909 1.0917 1.3487 1.4846 1.4682 1.5066 1.0952 1.0944 1.0899 1.4636 1.0927 1.095 1.2037 1.066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 117.6931 120.8292 117.3155 121.1143 114.0501 112.7614 122.9245 114.9884 122.6328 110.3208 114.6294 127.5372 114.7914 122.4156 114.8345 110.2745 110.1025 113.2584 109.194 108.134 107.8033 108.1892 110.6301 109.9351 111.7619 107.9923 108.2901 108.1156 125.2183 116.5858 118.1959 122.1136 115.0199 122.8287 121.4162 123.4133 115.1446 112.375 105.9873 108.4651 105.5129 113.114 111.1544 112.103 110.3516 110.946 108.1398 108.524 106.5758 113.0095 110.4488 110.1678 108.3495 108.2597 106.3559 104.2748 112.1993 112.7037 109.8946 109.7795 107.945 111.3444 120.0118 128.6435 110.1041 128.4461 121.4488 125.4278 125.8098 108.7554 109.85 109.7687 112.5432 106.6005 109.2684 108.6262 111.9277 110.4088 108.9362 109.4725 108.9138 107.046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 178.661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0872 180.4428 180.0447 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 7.4676 -170.3568 71.1828 -174.0578 -54.622 -0.459 -148.6224 144.1626 -4.0007 -2.4278 144.3182 -142.2663 4.4797 -152.1868 -30.9848 89.6386 -78.5845 42.6175 163.2409 61.7209 -177.077 -56.4537 153.6288 -87.186 32.8748 84.2195 -156.5952 -36.5344 -58.997 60.1882 -179.751 -4.7639 -143.0245 135.1287 -3.1319 156.8154 -23.1132 83.4306 -96.498 -54.9184 125.153 -34.853 147.3399 37.2965 -140.5106 177.1995 -0.6076 -179.9994 -1.9409 -0.0718 177.9867 -2.91 117.6905 -124.4181 178.8803 -60.5193 57.3721 -5.2807 116.278 -126.5204 172.889 -65.5523 51.6493 114.5451 -4.341 -126.4449 -0.5025 -119.3886 118.5074 -122.2171 118.8968 -3.2071 -119.4177 60.4241 -0.0458 179.7961 122.9275 -57.2306 179.9485 0.8612 -59.6083 121.3045 58.9691 -120.1182 0.609 -179.7643 -179.2157 0.411 54.3715 -62.5337 176.3578 -125.8171 117.2777 -3.8308 179.9752 -0.9419 0.3179 179.4008 -97.1671 25.0548 142.3335 82.422 -155.3561 -38.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00062 0.00102 0.00136 0.00163 0.00258 0.00270 0.00405 0.00505 0.00813 0.01128 0.01504 0.01564 0.01832 0.01936 0.01999 0.02134 0.02251 0.02678 0.03102 0.03379 0.03699 0.03879 0.04055 0.04164 0.04322 0.04412 0.04475 0.04546 0.04582 0.04659 0.04683 0.05240 0.05400 0.05496 0.05540 0.05591 0.05736 0.05819 0.05946 0.06050 0.06260 0.06389 0.06609 0.06772 0.07882 0.08500 0.08968 0.09313 0.10161 0.11112 0.11889 0.12034 0.12038 0.12161 0.12357 0.12511 0.13160 0.13563 0.13755 0.13835 0.13969 0.14115 0.14153 0.14415 0.14496 0.14627 0.14816 0.15641 0.15891 0.16566 0.17001 0.17341 0.17458 0.17692 0.18764 0.19909 0.20105 0.20512 0.21030 0.21168 0.21998 0.22978 0.23373 0.24042 0.25265 0.26007 0.26570 0.28249 0.29269 0.30776 0.31223 0.31646 0.31801 0.31964 0.32021 0.32309 0.32362 0.32462 0.32612 0.32849 0.32928 0.32932 0.33107 0.33188 0.33282 0.33384 0.33642 0.33758 0.33866 0.33975 0.34029 0.34075 0.34368 0.34519 0.34566 0.34750 0.34851 0.34874 0.35060 0.35458 0.35616 0.37039 0.40416 0.41709 0.47652 0.54263 0.60642 0.73977 0.74772 0.78305 1.07888 Angle between quadratic step and forces= 69.14 degrees. 1 2 0.00098219 0.00000068 0.00000048 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 2.53561 2.75035 2.31850 2.31963 2.82948 2.90262 2.86497 2.87123 2.94486 2.81568 2.05322 2.77844 2.04607 2.06765 2.05277 2.06861 2.06843 2.06893 2.06490 2.53200 2.05338 2.84431 2.84345 2.89406 2.86154 2.06202 2.06316 2.07165 2.07225 2.06099 2.07258 2.07110 2.86192 2.06153 2.06299 2.54861 2.80544 2.77454 2.84700 2.06967 2.06817 2.05953 2.76579 2.06484 2.06919 2.27470 2.01435 2.05413 2.10887 2.04754 2.11384 1.99055 1.96806 2.14544 2.00693 2.14035 1.92546 2.00066 2.22594 2.00349 2.13656 2.00424 1.92465 1.92165 1.97673 1.90579 1.88729 1.88152 1.88826 1.93086 1.91873 1.95061 1.88482 1.89002 1.88697 2.18547 2.03481 2.06291 2.13129 2.00748 2.14377 2.11911 2.15397 2.00965 1.96131 1.84983 1.89307 1.84155 1.97421 1.94001 1.95657 1.92600 1.93637 1.88740 1.89410 1.86010 1.97239 1.92770 1.92279 1.89106 1.88949 1.85626 1.81994 1.95825 1.96705 1.91802 1.91601 1.88400 1.94333 2.09460 2.24525 1.92168 2.24181 2.11968 2.18913 2.19580 1.89814 1.91724 1.91583 1.96425 1.86053 1.90709 1.89588 1.95351 1.92700 1.90130 1.91066 1.90090 1.86830 3.11822 3.14311 3.14932 3.14237 0.13033 -2.97329 1.24237 -3.03788 -0.95333 -0.00801 -2.59395 2.51611 -0.06983 -0.04237 2.51883 -2.48302 0.07819 -2.65616 -0.54079 1.56449 -1.37156 0.74382 2.84909 1.07723 -3.09058 -0.98530 2.68133 -1.52168 0.57377 1.46991 -2.73310 -0.63765 -1.02969 1.05048 -3.13725 -0.08315 -2.49625 2.35844 -0.05466 2.73694 -0.40340 1.45614 -1.68421 -0.95851 2.18433 -0.60830 2.57157 0.65095 -2.45237 3.09271 -0.01060 -3.14158 -0.03387 -0.00125 3.10645 -0.05079 2.05409 -2.17151 3.12205 -1.05626 1.00133 -0.09217 2.02943 -2.20820 3.01748 -1.14410 0.90145 1.99919 -0.07576 -2.20688 -0.00877 -2.08372 2.06835 -2.13309 2.07514 -0.05597 -2.08423 1.05460 -0.00080 3.13803 2.14549 -0.99886 3.14069 0.01503 -1.04036 2.11716 1.02920 -2.09646 0.01063 -3.13748 -3.12790 0.00717 0.94896 -1.09142 3.07802 -2.19592 2.04688 -0.06686 3.14116 -0.01644 0.00555 3.13113 -1.69589 0.43729 2.48419 1.43853 -2.71147 -0.66458 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00001 0.00007 -0.00000 -0.00007 -0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00003 0.00008 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00006 -0.00009 0.00007 -0.00001 0.00001 0.00006 -0.00008 -0.00000 -0.00006 0.00006 -0.00002 0.00003 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00004 -0.00005 -0.00007 -0.00000 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 0.00002 0.00006 0.00003 -0.00045 -0.00042 -0.00047 0.00004 0.00003 0.00002 0.00001 -0.00014 0.00003 -0.00011 0.00006 0.00024 0.00024 0.00024 0.00029 0.00030 0.00029 0.00025 0.00026 0.00025 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00015 -0.00002 -0.00012 0.00000 -0.00043 -0.00053 -0.00040 -0.00050 -0.00042 -0.00052 0.00053 0.00050 0.00051 0.00047 0.00037 0.00034 -0.00012 0.00010 -0.00002 0.00020 -0.00022 -0.00021 -0.00022 -0.00042 -0.00041 -0.00042 -0.00196 -0.00207 -0.00203 -0.00175 -0.00186 -0.00183 0.00028 0.00040 0.00040 0.00025 0.00037 0.00037 0.00030 0.00042 0.00042 -0.00027 -0.00034 -0.00018 -0.00025 -0.00023 -0.00029 -0.00020 -0.00024 -0.00028 -0.00032 -0.00032 -0.00035 0.00003 -0.00014 0.00011 -0.00007 -0.00077 -0.00079 -0.00070 -0.00085 -0.00087 -0.00078 0.00010 0.00014 0.00026 0.00030 0.00170 0.00167 0.00171 0.00151 0.00147 0.00151 0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00007 -0.00000 -0.00007 -0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00003 0.00008 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00006 -0.00009 0.00007 -0.00001 0.00001 0.00006 -0.00008 -0.00000 -0.00006 0.00006 -0.00002 0.00003 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00004 -0.00005 -0.00007 -0.00000 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 0.00002 0.00006 0.00003 -0.00045 -0.00042 -0.00047 0.00004 0.00003 0.00002 0.00001 -0.00014 0.00003 -0.00011 0.00006 0.00024 0.00024 0.00024 0.00029 0.00030 0.00029 0.00025 0.00026 0.00025 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00015 -0.00002 -0.00012 0.00000 -0.00043 -0.00053 -0.00040 -0.00050 -0.00042 -0.00052 0.00053 0.00050 0.00051 0.00047 0.00037 0.00034 -0.00012 0.00010 -0.00002 0.00020 -0.00022 -0.00021 -0.00022 -0.00042 -0.00041 -0.00042 -0.00196 -0.00207 -0.00203 -0.00175 -0.00186 -0.00183 0.00028 0.00040 0.00040 0.00025 0.00037 0.00037 0.00030 0.00042 0.00042 -0.00027 -0.00034 -0.00018 -0.00025 -0.00023 -0.00029 -0.00020 -0.00024 -0.00028 -0.00032 -0.00032 -0.00035 0.00003 -0.00014 0.00011 -0.00007 -0.00077 -0.00079 -0.00070 -0.00085 -0.00087 -0.00078 0.00010 0.00014 0.00026 0.00030 0.00170 0.00167 0.00171 0.00151 0.00147 0.00151 2.53562 2.75038 2.31850 2.31963 2.82947 2.90260 2.86497 2.87124 2.94492 2.81569 2.05322 2.77842 2.04607 2.06764 2.05277 2.06861 2.06843 2.06893 2.06490 2.53200 2.05338 2.84431 2.84347 2.89404 2.86152 2.06203 2.06317 2.07165 2.07225 2.06100 2.07259 2.07108 2.86193 2.06153 2.06298 2.54861 2.80543 2.77453 2.84701 2.06966 2.06818 2.05954 2.76579 2.06485 2.06918 2.27470 2.01436 2.05411 2.10888 2.04753 2.11387 1.99051 1.96805 2.14542 2.00694 2.14035 1.92546 2.00067 2.22602 2.00349 2.13649 2.00420 1.92467 1.92166 1.97673 1.90579 1.88729 1.88152 1.88826 1.93086 1.91873 1.95061 1.88482 1.89002 1.88697 2.18547 2.03479 2.06292 2.13128 2.00749 2.14376 2.11913 2.15393 2.00968 1.96140 1.84983 1.89305 1.84154 1.97419 1.93998 1.95657 1.92600 1.93637 1.88740 1.89410 1.86010 1.97235 1.92766 1.92286 1.89101 1.88953 1.85627 1.81995 1.95821 1.96711 1.91793 1.91608 1.88398 1.94334 2.09466 2.24518 1.92168 2.24175 2.11974 2.18911 2.19582 1.89813 1.91731 1.91580 1.96422 1.86053 1.90713 1.89584 1.95344 1.92699 1.90131 1.91067 1.90093 1.86833 3.11818 3.14314 3.14936 3.14239 0.13039 -2.97326 1.24192 -3.03830 -0.95380 -0.00797 -2.59393 2.51614 -0.06982 -0.04252 2.51885 -2.48313 0.07824 -2.65592 -0.54054 1.56473 -1.37126 0.74412 2.84938 1.07749 -3.09032 -0.98505 2.68132 -1.52169 0.57377 1.46988 -2.73313 -0.63767 -1.02971 1.05047 -3.13726 -0.08329 -2.49627 2.35832 -0.05466 2.73651 -0.40394 1.45574 -1.68471 -0.95892 2.18381 -0.60777 2.57206 0.65145 -2.45190 3.09308 -0.01027 3.14148 -0.03378 -0.00127 3.10665 -0.05100 2.05388 -2.17172 3.12163 -1.05667 1.00091 -0.09412 2.02737 -2.21023 3.01573 -1.14596 0.89963 1.99947 -0.07536 -2.20648 -0.00852 -2.08336 2.06871 -2.13279 2.07556 -0.05556 -2.08451 1.05426 -0.00098 3.13778 2.14526 -0.99916 3.14049 0.01479 -1.04064 2.11685 1.02889 -2.09681 0.01066 -3.13762 -3.12780 0.00711 0.94819 -1.09221 3.07733 -2.19677 2.04601 -0.06764 3.14126 -0.01630 0.00581 3.13143 -1.69418 0.43896 2.48589 1.44005 -2.71000 -0.66306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.006710 0.000982 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.347402e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1886.6410537258 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 -0.0551201575 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.248541 0.000000 4.537317 5.502027 0.000000 3.061653 3.754113 7.207631 0.000000 2.986473 3.703033 6.391854 1.497295 0.000000 2.372943 2.371265 6.379185 1.536001 1.558355 0.000000 3.015518 4.339830 7.176367 1.516077 2.620507 2.657909 0.000000 4.494731 4.730584 8.679590 1.519387 2.576499 2.563207 2.527738 0.000000 2.886890 4.248593 5.393102 2.624345 1.489996 2.674469 3.084560 3.892358 0.000000 1.341786 1.226897 5.342799 2.696845 2.654556 1.470286 3.218376 3.892524 3.151733 0.000000 3.387236 4.548362 4.609049 3.843445 2.513564 3.495807 4.369299 5.069768 1.339879 3.672992 0.000000 1.455421 2.686254 3.598772 4.513688 4.356380 3.713601 4.325099 5.927944 4.013482 2.394529 4.153004 0.000000 4.176620 5.647922 4.051204 5.082250 3.893758 4.859843 5.280677 6.371572 2.482574 4.804884 1.505146 4.581399 0.000000 3.968776 4.381058 4.787664 4.464061 3.028280 3.690680 5.331503 5.508744 2.505951 3.839508 1.504689 4.606745 2.540508 0.000000 2.482057 3.096236 2.440405 5.348557 4.780501 4.315572 5.450824 6.756622 4.257230 3.068841 3.905086 1.531469 4.170800 4.001973 0.000000 2.371761 4.146510 3.484092 5.144597 5.045287 4.729013 4.557543 6.615750 4.371078 3.633359 4.533145 1.514263 4.537927 5.338054 2.424639 0.000000 3.324280 4.978174 2.402374 6.074471 5.691255 5.592323 5.597142 7.585902 4.746631 4.529684 4.552483 2.366121 4.166469 5.304758 2.424700 1.348665 0.000000 3.413631 4.555569 1.227496 6.226985 5.583463 5.438390 6.103434 7.714306 4.690382 4.325101 4.169792 2.404739 3.872956 4.529378 1.514463 2.309944 1.468225 0.000000 2.982929 4.855623 4.892631 5.169614 5.440954 5.120905 4.194388 6.533023 4.897868 4.218213 5.385814 2.597268 5.431268 6.384384 3.838491 1.484577 2.554115 3.764744 0.000000 4.688645 6.471793 2.986561 7.196179 6.809355 6.905677 6.548500 8.702824 5.688467 5.952533 5.446155 3.841342 4.690249 6.341094 3.861167 2.572035 1.506567 2.594913 3.212569 0.000000 5.102660 7.062640 3.491148 7.154411 6.627810 7.052175 6.526490 8.631349 5.317882 6.356976 5.009846 4.611531 3.968704 6.069102 4.567369 3.417431 2.461444 3.303234 3.935649 1.463592 0.000000 5.684998 7.701071 4.240157 7.315907 6.689918 7.364261 6.727661 8.731391 5.275666 6.883109 4.926235 5.442856 3.689190 6.076319 5.362595 4.350639 3.507421 4.174677 4.779975 2.667113 1.203717 0.000000 3.971905 4.299363 7.068059 2.190175 1.086515 2.187460 3.510615 2.679723 2.179438 3.433721 2.881820 5.292819 4.315279 3.023206 5.537992 6.061113 6.624289 6.372524 6.520268 7.734235 7.476081 7.445985 0.000000 3.286203 2.510680 7.079055 2.219533 2.240112 1.082735 3.523568 2.641963 3.527492 2.106495 4.199573 4.491053 5.645559 4.052320 4.948113 5.656200 6.501035 6.199881 6.093616 7.866221 8.051380 8.366945 2.391323 0.000000 3.350637 4.390898 7.711065 2.153120 3.481169 3.076367 1.094151 2.793738 4.087662 3.449395 5.325788 4.525713 6.246563 6.188111 5.817844 4.800007 5.989836 6.565412 4.235271 6.974502 7.132586 7.456929 4.326739 3.789521 0.000000 2.369990 4.166079 6.245320 2.186120 2.793901 2.880015 1.086277 3.488163 2.758918 3.008681 3.908207 3.533517 4.609197 5.004865 4.675626 3.557268 4.557595 5.164978 3.227505 5.465788 5.467801 5.733367 3.830694 3.904251 1.765507 0.000000 3.988787 5.403248 7.868570 2.141964 3.113217 3.539605 1.094661 2.738842 3.439066 4.256556 4.762288 5.264917 5.551320 5.851888 6.345498 5.303239 6.250956 6.848322 4.813819 7.027659 6.816675 6.853743 3.844314 4.339960 1.768575 1.766537 0.000000 4.784416 4.827049 9.190194 2.162987 3.461239 3.022150 2.781468 1.094564 4.754669 4.135276 5.945810 6.141554 7.230380 6.369178 7.118925 6.852654 7.947307 8.149728 6.625656 9.094725 9.158618 9.358752 3.677698 2.997391 2.600842 3.798707 3.078805 0.000000 5.199780 5.723362 9.244378 2.154422 3.057756 3.467003 2.780232 1.094831 4.157016 4.787684 5.383869 6.646200 6.569781 5.981386 7.488508 7.153035 8.076301 8.305471 6.959822 9.064305 8.843227 8.815228 3.074495 3.657179 3.160255 3.770481 2.539182 1.771171 0.000000 4.936916 4.788051 8.914336 2.175683 2.711530 2.686034 3.482416 1.092700 4.155573 4.112826 5.153570 6.344930 6.561292 5.307809 6.980642 7.195931 8.088791 8.028219 7.294225 9.273685 9.195518 9.277609 2.412275 2.372632 3.791439 4.336447 3.748969 1.772784 1.771046 0.000000 3.098615 4.861603 5.594550 2.839387 2.202259 3.299786 2.759512 4.123296 1.086601 3.682554 2.086092 4.165328 2.658015 3.477249 4.633201 4.164350 4.570277 4.836047 4.430370 5.314503 4.827804 4.711804 2.987532 4.265302 3.806687 2.274666 2.897201 4.916570 4.201553 4.620124 0.000000 2.077238 2.550438 4.335613 4.920208 4.996608 4.055449 4.710256 6.207043 4.899811 2.633930 5.134958 1.091176 5.658264 5.464221 2.201837 2.162464 3.123800 3.189974 2.880575 4.531161 5.483768 6.396262 5.912374 4.687518 4.663042 4.048511 5.719324 6.238837 7.011189 6.625665 5.066459 0.000000 2.521697 2.918870 2.785719 4.940003 4.130623 3.817848 5.307446 6.295418 3.636760 2.809339 3.116200 2.190428 3.585743 2.968782 1.090915 3.179899 3.166417 2.146652 4.529033 4.530263 4.949617 5.542818 4.748416 4.371113 5.809474 4.644397 6.166642 6.779708 7.020349 6.388114 4.224039 2.938275 0.000000 3.274170 3.234336 2.780774 6.115650 5.601902 4.934180 6.289193 7.443851 5.234826 3.594601 4.846811 2.197216 5.150225 4.699344 1.091685 3.178866 3.157847 2.145774 4.531770 4.517161 5.395388 6.266000 6.291635 5.400926 6.540247 5.578340 7.244885 7.721187 8.259760 7.596456 5.679436 2.381844 1.765145 0.000000 4.281783 6.072418 4.441247 5.075445 4.107963 5.133534 4.983281 6.380965 2.618263 5.104987 2.166587 4.716414 1.091780 3.487584 4.592850 4.365813 4.044939 4.139651 5.012621 4.342586 3.427499 2.989464 4.662460 6.035234 5.956184 4.243082 5.109254 7.205252 6.456415 6.733219 2.326337 5.795263 4.208524 5.642008 0.000000 4.114940 5.510764 2.990989 5.643096 4.512620 5.196577 5.786268 7.020251 3.183952 4.832213 2.148251 4.166834 1.096270 2.813047 3.496610 4.094468 3.479177 2.977574 5.193434 4.007836 3.458701 3.408684 5.015579 5.972930 6.653227 4.999925 6.196730 7.796822 7.337003 7.211142 3.393155 5.236133 3.025579 4.410038 1.771739 0.000000 5.214702 6.524435 4.682682 5.845770 4.549218 5.649009 6.160232 7.011061 3.227563 5.725670 2.155936 5.626913 1.096589 2.798889 5.077731 5.605841 5.131966 4.728941 6.508111 5.519338 4.653326 4.170875 4.748977 6.334002 7.170462 5.574706 6.334290 7.945063 7.131098 7.096869 3.460531 6.695980 4.403680 5.985568 1.776293 1.757905 0.000000 3.840136 3.791164 5.447068 3.968797 2.609213 3.017951 5.063915 4.853540 2.673076 3.350616 2.176348 4.643891 3.490900 1.090630 4.201966 5.604626 5.795529 5.040685 6.572969 6.978649 6.845388 6.939476 2.441384 3.152060 5.826569 4.919606 5.663963 5.666268 5.446058 4.516713 3.750956 5.348085 3.162344 4.788739 4.326027 3.779757 3.830224 0.000000 5.040769 5.415614 5.460884 5.216960 3.725625 4.582401 6.141257 6.106669 3.196707 4.892024 2.149440 5.678782 2.853303 1.096760 4.998249 6.329903 6.185842 5.381369 7.366057 7.091421 6.658592 6.502790 3.461964 4.841455 7.056193 5.874498 6.534539 7.045832 6.463870 5.803236 4.102643 6.552787 3.962379 5.658339 3.833796 3.251358 2.674008 1.773553 0.000000 4.013067 4.298264 3.955650 5.173539 3.846136 4.205738 5.928299 6.317389 3.247334 3.974851 2.145318 4.302729 2.745238 1.095980 3.374880 5.069606 4.864706 3.853379 6.294682 5.921282 5.796089 5.939737 3.984281 4.565144 6.704334 5.466545 6.553564 7.087762 6.877886 6.146524 4.122841 5.138395 2.327122 3.946419 3.764961 2.571572 3.050115 1.771916 1.755291 0.000000 3.331987 4.811741 5.500443 5.508496 5.965073 5.378428 4.542244 6.766050 5.646002 4.372758 6.190424 2.835337 6.379543 7.060907 4.195129 2.123130 3.274701 4.344828 1.095222 4.003347 4.915664 5.827151 7.038215 6.252389 4.322354 3.731991 5.250905 6.688546 7.279544 7.531487 5.267927 2.685130 4.978526 4.678313 6.036787 6.107709 7.469133 7.121135 8.092683 6.935136 0.000000 2.708044 4.722211 5.460092 4.299633 4.712228 4.507116 3.186231 5.615194 4.267244 3.878458 4.984919 2.890952 5.186693 6.089657 4.218786 2.121509 3.230830 4.317795 1.094426 3.922749 4.320341 4.942677 5.797057 5.519469 3.274635 2.236213 3.737842 5.726456 5.960972 6.443693 3.699241 3.268096 4.689565 5.026873 4.698051 5.171800 6.255591 6.211995 7.045050 6.188233 1.755612 0.000000 3.975976 5.917336 5.143392 6.021348 6.249277 6.094612 4.935181 7.375594 5.539902 5.255132 5.961319 3.527255 5.757147 7.063815 4.571555 2.152292 2.745874 4.158472 1.089858 2.846903 3.510819 4.354983 7.321495 7.100171 5.020186 3.944512 5.382363 7.498326 7.694176 8.179768 4.931450 3.858577 5.290063 5.268069 5.192670 5.495434 6.782608 7.372272 7.982164 6.957138 1.781878 1.774114 0.000000 5.043819 6.884968 3.989762 7.475383 7.293326 7.311629 6.634144 8.945417 6.258718 6.350808 6.210776 4.207283 5.541389 7.195769 4.545300 2.763438 2.147500 3.462816 2.900246 1.092665 2.098150 3.206825 8.281101 8.299945 6.934041 5.557525 7.071737 9.238370 9.275807 9.614106 5.760334 4.730094 5.310342 5.152124 5.062065 4.969329 6.411259 7.759630 7.990435 6.844577 3.583859 3.702253 2.232941 0.000000 5.450803 7.013125 2.738795 8.105231 7.630560 7.678321 7.548353 9.621555 6.502136 6.638294 6.091061 4.432212 5.255354 6.813885 4.153741 3.348565 2.130580 2.739563 4.131057 1.094968 2.092844 3.199339 8.510007 8.582746 7.963425 6.474015 8.070858 10.019500 10.029994 10.132143 6.231899 5.039816 4.860510 4.609511 5.048136 4.416477 5.978466 7.493310 7.515817 6.244874 4.784377 4.931660 3.783046 1.759066 0.000000 6.349459 8.371897 5.052118 7.618036 6.922860 7.788205 7.075647 8.956734 5.465403 7.482108 5.095279 6.281380 3.760319 6.279188 6.178612 5.270191 4.500380 5.061586 5.638727 3.733005 2.269667 1.065950 7.581867 8.776972 7.889265 6.159882 7.061599 9.660131 8.928577 9.479707 4.863680 7.276155 6.217761 7.118791 2.978916 3.706402 4.006261 7.192839 6.549693 6.260922 6.712590 5.654078 5.222504 4.232335 4.223396 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:-.6614,-1.06,-.3079;-1.7735,-1.5678,-2.195;3.314,.4975,-1.8432;-3.3126,-.1431,.9187;-2.6983,1.0503,.2551;-2.8857,-.27,-.5514;-2.5762,-.8872,2.0153;-4.8175,-.1273,1.1273;-1.3565,1.5818,.6257;-1.7499,-1.0313,-1.0919;-.5727,2.3232,-.1688;.5633,-1.6093,-.8707;.7716,2.8165,.2948;-.935,2.6884,-1.5828;1.1834,-.6895,-1.9265;1.5624,-1.6519,.2664;2.6446,-.8934,-.0024;2.4987,-.2533,-1.3157;1.2746,-2.4605,1.4778;3.8643,-.6653,.852;3.771,.579,1.6169;3.668,1.6075,2.2337;-3.4058,1.8024,-.0828;-3.7009,-.2559,-1.2637;-2.8907,-1.935,2.0355;-1.4962,-.8606,1.9012;-2.8286,-.4433,2.9835;-5.2122,-1.1475,1.1664;-5.0578,.3649,2.0752;-5.3319,.4089,.3261;-.9963,1.3409,1.6222;.3517,-2.6115,-1.2468;.561,.1831,-2.1298;1.3672,-1.1995,-2.8741;.9752,2.5411,1.3315;1.568,2.3986,-.3321;.8417,3.907,.2039;-1.8553,2.2127,-1.9235;-1.0512,3.7746,-1.6802;-.1271,2.402,-2.2658;1.0514,-3.4936,1.1909;.3804,-2.0743,1.9768;2.1,-2.4552,2.1894;4.0119,-1.5038,1.537;4.7472,-.6195,.206;3.5785,2.5188,2.7794; 0.4175635 0.2053755 0.1943690 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= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-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= 648 647 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384720048043 -964.384720048 1 9.601333288668e+02 -6.017834484791e+03 2.206714516075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 830000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.97D+02 4.45D+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= 2.94D+01 1.37D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 4.84D-01 5.27D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.58D-03 3.72D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 4.00D-06 1.27D-04. 114 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 7.30D-09 7.18D-06. 39 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.14D-11 4.91D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.46D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 9.56D-15 Solved reduced A of dimension 846 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.979 42.521 328.979 -18.035 -5.815 328.160 330.820 41.497 340.705 -24.706 -0.829 331.302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38036.100S 2024-10-11T05:14:50.000 -19.17419 -19.12412 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18589 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15381 -10.15301 -1.11689 -1.05292 -1.02604 -0.88478 -0.87414 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67609 -0.63716 -0.58785 -0.56284 -0.55690 -0.54523 -0.52547 -0.51605 -0.50054 -0.49594 -0.48107 -0.47344 -0.46995 -0.46531 -0.46455 -0.45005 -0.44184 -0.43505 -0.42898 -0.42219 -0.42054 -0.41497 -0.40833 -0.40627 -0.39716 -0.39488 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34294 -0.32796 -0.32123 -0.31139 -0.29616 -0.28893 -0.28399 -0.27858 -0.27185 -0.26666 -0.23068 -0.06534 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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 0.165979 -0.359902 -0.415402 0.137694 0.101207 -0.240739 -0.688112 -0.298371 -0.692600 -0.074323 0.886680 -0.140598 -0.788060 -0.797222 -0.403441 0.217315 0.651354 -0.273520 -0.681470 -0.614216 0.887271 -0.978823 0.196350 0.191490 0.165537 0.147085 0.163717 0.162582 0.167257 0.158074 0.154328 0.231858 0.241917 0.233294 0.154795 0.166118 0.161483 0.163223 0.169711 0.164754 0.199767 0.194710 0.174248 0.212251 0.216742 0.208006 -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 0.165979 -0.359902 -0.415402 0.137694 0.297557 -0.049249 -0.211772 0.189543 -0.538272 -0.074323 0.886680 0.091260 -0.305664 -0.299534 0.071770 0.217315 0.651354 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90.2913 94.4891 95.0635 112.4112 120.5851 138.0244 156.6503 169.0059 189.9578 201.4244 213.8597 229.4755 240.2421 260.1837 273.6421 287.1530 310.4444 336.6272 346.9002 353.8210 358.1096 388.7976 408.9453 424.8736 465.4120 471.0065 484.2404 512.7967 525.8711 563.9347 578.1897 584.5213 626.7737 660.3240 686.8692 690.8937 713.5707 720.1930 762.5795 797.4698 834.5737 839.1652 849.8966 865.7529 883.2374 901.1618 937.0546 957.6489 963.3074 965.6990 978.0178 979.4513 1004.3235 1013.2273 1017.5203 1034.5681 1055.2646 1056.4786 1065.5798 1078.6434 1090.3525 1096.9903 1097.7506 1140.3436 1164.7354 1192.3370 1199.9606 1206.6423 1230.3608 1238.1675 1278.0734 1293.1435 1327.8813 1330.7685 1332.3914 1348.6580 1363.6635 1367.6859 1381.6052 1405.0499 1405.6344 1408.9643 1410.4147 1416.5003 1424.7852 1429.0765 1444.9974 1454.0169 1456.6203 1467.4083 1468.0129 1472.0768 1472.5664 1475.2856 1477.8998 1492.5344 1499.6867 1639.2820 1660.7302 1707.2247 1709.7020 2203.9764 3005.7010 3010.6562 3016.9407 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Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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:-.6672,.0214,1.0801;-1.788,-1.6325,2.1117;3.2656,-1.9439,-.0415;-3.3223,.9793,-.1059;-2.7353,-.0003,-1.0743;-2.9072,-.4024,.4214;-2.5627,2.2299,.2908;-4.8252,1.1961,-.1582;-1.3997,.188,-1.7074;-1.7634,-.724,1.2875;-.6365,-.793,-2.2077;.5615,-.3823,1.7475;.7033,-.5049,-2.83;-1.0185,-2.2476,-2.1572;1.1554,-1.662,1.1515;1.5719,.7072,1.4559;2.6381,.2218,.7877;2.4686,-1.216,.5431;1.3099,2.1003,1.8969;3.8617,.9611,.3123;3.7538,1.3485,-1.095;3.6386,1.6542,-2.2535;-3.4591,-.5252,-1.6917;-3.7293,-1.0787,.6189;-2.8586,2.5469,1.2954;-1.4845,2.0978,.2819;-2.8137,3.0387,-.4028;-5.2016,1.5247,.8157;-5.0651,1.9717,-.8927;-5.3565,.2842,-.4412;-1.0259,1.207,-1.7602;.364,-.4599,2.8179;.5159,-2.0925,.3796;1.3392,-2.4314,1.9038;.9215,.5645,-2.8588;1.5009,-1.0008,-2.2646;.7534,-.8983,-3.8524;-1.9335,-2.4286,-1.5921;-1.1546,-2.6434,-3.1709;-.2122,-2.8344,-1.7024;1.102,2.1171,2.9721;.4138,2.4837,1.3992;2.1418,2.7704,1.6808;4.0304,1.8512,.9232;4.7375,.3157,.4366;3.5383,1.9242,-3.2798; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1886.6410537258 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 -0.0551201575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.248541 0.000000 4.537317 5.502027 0.000000 3.061653 3.754113 7.207631 0.000000 2.986473 3.703033 6.391854 1.497295 0.000000 2.372943 2.371265 6.379185 1.536001 1.558355 0.000000 3.015518 4.339830 7.176367 1.516077 2.620507 2.657909 0.000000 4.494731 4.730584 8.679590 1.519387 2.576499 2.563207 2.527738 0.000000 2.886890 4.248593 5.393102 2.624345 1.489996 2.674469 3.084560 3.892358 0.000000 1.341786 1.226897 5.342799 2.696845 2.654556 1.470286 3.218376 3.892524 3.151733 0.000000 3.387236 4.548362 4.609049 3.843445 2.513564 3.495807 4.369299 5.069768 1.339879 3.672992 0.000000 1.455421 2.686254 3.598772 4.513688 4.356380 3.713601 4.325099 5.927944 4.013482 2.394529 4.153004 0.000000 4.176620 5.647922 4.051204 5.082250 3.893758 4.859843 5.280677 6.371572 2.482574 4.804884 1.505146 4.581399 0.000000 3.968776 4.381058 4.787664 4.464061 3.028280 3.690680 5.331503 5.508744 2.505951 3.839508 1.504689 4.606745 2.540508 0.000000 2.482057 3.096236 2.440405 5.348557 4.780501 4.315572 5.450824 6.756622 4.257230 3.068841 3.905086 1.531469 4.170800 4.001973 0.000000 2.371761 4.146510 3.484092 5.144597 5.045287 4.729013 4.557543 6.615750 4.371078 3.633359 4.533145 1.514263 4.537927 5.338054 2.424639 0.000000 3.324280 4.978174 2.402374 6.074471 5.691255 5.592323 5.597142 7.585902 4.746631 4.529684 4.552483 2.366121 4.166469 5.304758 2.424700 1.348665 0.000000 3.413631 4.555569 1.227496 6.226985 5.583463 5.438390 6.103434 7.714306 4.690382 4.325101 4.169792 2.404739 3.872956 4.529378 1.514463 2.309944 1.468225 0.000000 2.982929 4.855623 4.892631 5.169614 5.440954 5.120905 4.194388 6.533023 4.897868 4.218213 5.385814 2.597268 5.431268 6.384384 3.838491 1.484577 2.554115 3.764744 0.000000 4.688645 6.471793 2.986561 7.196179 6.809355 6.905677 6.548500 8.702824 5.688467 5.952533 5.446155 3.841342 4.690249 6.341094 3.861167 2.572035 1.506567 2.594913 3.212569 0.000000 5.102660 7.062640 3.491148 7.154411 6.627810 7.052175 6.526490 8.631349 5.317882 6.356976 5.009846 4.611531 3.968704 6.069102 4.567369 3.417431 2.461444 3.303234 3.935649 1.463592 0.000000 5.684998 7.701071 4.240157 7.315907 6.689918 7.364261 6.727661 8.731391 5.275666 6.883109 4.926235 5.442856 3.689190 6.076319 5.362595 4.350639 3.507421 4.174677 4.779975 2.667113 1.203717 0.000000 3.971905 4.299363 7.068059 2.190175 1.086515 2.187460 3.510615 2.679723 2.179438 3.433721 2.881820 5.292819 4.315279 3.023206 5.537992 6.061113 6.624289 6.372524 6.520268 7.734235 7.476081 7.445985 0.000000 3.286203 2.510680 7.079055 2.219533 2.240112 1.082735 3.523568 2.641963 3.527492 2.106495 4.199573 4.491053 5.645559 4.052320 4.948113 5.656200 6.501035 6.199881 6.093616 7.866221 8.051380 8.366945 2.391323 0.000000 3.350637 4.390898 7.711065 2.153120 3.481169 3.076367 1.094151 2.793738 4.087662 3.449395 5.325788 4.525713 6.246563 6.188111 5.817844 4.800007 5.989836 6.565412 4.235271 6.974502 7.132586 7.456929 4.326739 3.789521 0.000000 2.369990 4.166079 6.245320 2.186120 2.793901 2.880015 1.086277 3.488163 2.758918 3.008681 3.908207 3.533517 4.609197 5.004865 4.675626 3.557268 4.557595 5.164978 3.227505 5.465788 5.467801 5.733367 3.830694 3.904251 1.765507 0.000000 3.988787 5.403248 7.868570 2.141964 3.113217 3.539605 1.094661 2.738842 3.439066 4.256556 4.762288 5.264917 5.551320 5.851888 6.345498 5.303239 6.250956 6.848322 4.813819 7.027659 6.816675 6.853743 3.844314 4.339960 1.768575 1.766537 0.000000 4.784416 4.827049 9.190194 2.162987 3.461239 3.022150 2.781468 1.094564 4.754669 4.135276 5.945810 6.141554 7.230380 6.369178 7.118925 6.852654 7.947307 8.149728 6.625656 9.094725 9.158618 9.358752 3.677698 2.997391 2.600842 3.798707 3.078805 0.000000 5.199780 5.723362 9.244378 2.154422 3.057756 3.467003 2.780232 1.094831 4.157016 4.787684 5.383869 6.646200 6.569781 5.981386 7.488508 7.153035 8.076301 8.305471 6.959822 9.064305 8.843227 8.815228 3.074495 3.657179 3.160255 3.770481 2.539182 1.771171 0.000000 4.936916 4.788051 8.914336 2.175683 2.711530 2.686034 3.482416 1.092700 4.155573 4.112826 5.153570 6.344930 6.561292 5.307809 6.980642 7.195931 8.088791 8.028219 7.294225 9.273685 9.195518 9.277609 2.412275 2.372632 3.791439 4.336447 3.748969 1.772784 1.771046 0.000000 3.098615 4.861603 5.594550 2.839387 2.202259 3.299786 2.759512 4.123296 1.086601 3.682554 2.086092 4.165328 2.658015 3.477249 4.633201 4.164350 4.570277 4.836047 4.430370 5.314503 4.827804 4.711804 2.987532 4.265302 3.806687 2.274666 2.897201 4.916570 4.201553 4.620124 0.000000 2.077238 2.550438 4.335613 4.920208 4.996608 4.055449 4.710256 6.207043 4.899811 2.633930 5.134958 1.091176 5.658264 5.464221 2.201837 2.162464 3.123800 3.189974 2.880575 4.531161 5.483768 6.396262 5.912374 4.687518 4.663042 4.048511 5.719324 6.238837 7.011189 6.625665 5.066459 0.000000 2.521697 2.918870 2.785719 4.940003 4.130623 3.817848 5.307446 6.295418 3.636760 2.809339 3.116200 2.190428 3.585743 2.968782 1.090915 3.179899 3.166417 2.146652 4.529033 4.530263 4.949617 5.542818 4.748416 4.371113 5.809474 4.644397 6.166642 6.779708 7.020349 6.388114 4.224039 2.938275 0.000000 3.274170 3.234336 2.780774 6.115650 5.601902 4.934180 6.289193 7.443851 5.234826 3.594601 4.846811 2.197216 5.150225 4.699344 1.091685 3.178866 3.157847 2.145774 4.531770 4.517161 5.395388 6.266000 6.291635 5.400926 6.540247 5.578340 7.244885 7.721187 8.259760 7.596456 5.679436 2.381844 1.765145 0.000000 4.281783 6.072418 4.441247 5.075445 4.107963 5.133534 4.983281 6.380965 2.618263 5.104987 2.166587 4.716414 1.091780 3.487584 4.592850 4.365813 4.044939 4.139651 5.012621 4.342586 3.427499 2.989464 4.662460 6.035234 5.956184 4.243082 5.109254 7.205252 6.456415 6.733219 2.326337 5.795263 4.208524 5.642008 0.000000 4.114940 5.510764 2.990989 5.643096 4.512620 5.196577 5.786268 7.020251 3.183952 4.832213 2.148251 4.166834 1.096270 2.813047 3.496610 4.094468 3.479177 2.977574 5.193434 4.007836 3.458701 3.408684 5.015579 5.972930 6.653227 4.999925 6.196730 7.796822 7.337003 7.211142 3.393155 5.236133 3.025579 4.410038 1.771739 0.000000 5.214702 6.524435 4.682682 5.845770 4.549218 5.649009 6.160232 7.011061 3.227563 5.725670 2.155936 5.626913 1.096589 2.798889 5.077731 5.605841 5.131966 4.728941 6.508111 5.519338 4.653326 4.170875 4.748977 6.334002 7.170462 5.574706 6.334290 7.945063 7.131098 7.096869 3.460531 6.695980 4.403680 5.985568 1.776293 1.757905 0.000000 3.840136 3.791164 5.447068 3.968797 2.609213 3.017951 5.063915 4.853540 2.673076 3.350616 2.176348 4.643891 3.490900 1.090630 4.201966 5.604626 5.795529 5.040685 6.572969 6.978649 6.845388 6.939476 2.441384 3.152060 5.826569 4.919606 5.663963 5.666268 5.446058 4.516713 3.750956 5.348085 3.162344 4.788739 4.326027 3.779757 3.830224 0.000000 5.040769 5.415614 5.460884 5.216960 3.725625 4.582401 6.141257 6.106669 3.196707 4.892024 2.149440 5.678782 2.853303 1.096760 4.998249 6.329903 6.185842 5.381369 7.366057 7.091421 6.658592 6.502790 3.461964 4.841455 7.056193 5.874498 6.534539 7.045832 6.463870 5.803236 4.102643 6.552787 3.962379 5.658339 3.833796 3.251358 2.674008 1.773553 0.000000 4.013067 4.298264 3.955650 5.173539 3.846136 4.205738 5.928299 6.317389 3.247334 3.974851 2.145318 4.302729 2.745238 1.095980 3.374880 5.069606 4.864706 3.853379 6.294682 5.921282 5.796089 5.939737 3.984281 4.565144 6.704334 5.466545 6.553564 7.087762 6.877886 6.146524 4.122841 5.138395 2.327122 3.946419 3.764961 2.571572 3.050115 1.771916 1.755291 0.000000 3.331987 4.811741 5.500443 5.508496 5.965073 5.378428 4.542244 6.766050 5.646002 4.372758 6.190424 2.835337 6.379543 7.060907 4.195129 2.123130 3.274701 4.344828 1.095222 4.003347 4.915664 5.827151 7.038215 6.252389 4.322354 3.731991 5.250905 6.688546 7.279544 7.531487 5.267927 2.685130 4.978526 4.678313 6.036787 6.107709 7.469133 7.121135 8.092683 6.935136 0.000000 2.708044 4.722211 5.460092 4.299633 4.712228 4.507116 3.186231 5.615194 4.267244 3.878458 4.984919 2.890952 5.186693 6.089657 4.218786 2.121509 3.230830 4.317795 1.094426 3.922749 4.320341 4.942677 5.797057 5.519469 3.274635 2.236213 3.737842 5.726456 5.960972 6.443693 3.699241 3.268096 4.689565 5.026873 4.698051 5.171800 6.255591 6.211995 7.045050 6.188233 1.755612 0.000000 3.975976 5.917336 5.143392 6.021348 6.249277 6.094612 4.935181 7.375594 5.539902 5.255132 5.961319 3.527255 5.757147 7.063815 4.571555 2.152292 2.745874 4.158472 1.089858 2.846903 3.510819 4.354983 7.321495 7.100171 5.020186 3.944512 5.382363 7.498326 7.694176 8.179768 4.931450 3.858577 5.290063 5.268069 5.192670 5.495434 6.782608 7.372272 7.982164 6.957138 1.781878 1.774114 0.000000 5.043819 6.884968 3.989762 7.475383 7.293326 7.311629 6.634144 8.945417 6.258718 6.350808 6.210776 4.207283 5.541389 7.195769 4.545300 2.763438 2.147500 3.462816 2.900246 1.092665 2.098150 3.206825 8.281101 8.299945 6.934041 5.557525 7.071737 9.238370 9.275807 9.614106 5.760334 4.730094 5.310342 5.152124 5.062065 4.969329 6.411259 7.759630 7.990435 6.844577 3.583859 3.702253 2.232941 0.000000 5.450803 7.013125 2.738795 8.105231 7.630560 7.678321 7.548353 9.621555 6.502136 6.638294 6.091061 4.432212 5.255354 6.813885 4.153741 3.348565 2.130580 2.739563 4.131057 1.094968 2.092844 3.199339 8.510007 8.582746 7.963425 6.474015 8.070858 10.019500 10.029994 10.132143 6.231899 5.039816 4.860510 4.609511 5.048136 4.416477 5.978466 7.493310 7.515817 6.244874 4.784377 4.931660 3.783046 1.759066 0.000000 6.349459 8.371897 5.052118 7.618036 6.922860 7.788205 7.075647 8.956734 5.465403 7.482108 5.095279 6.281380 3.760319 6.279188 6.178612 5.270191 4.500380 5.061586 5.638727 3.733005 2.269667 1.065950 7.581867 8.776972 7.889265 6.159882 7.061599 9.660131 8.928577 9.479707 4.863680 7.276155 6.217761 7.118791 2.978916 3.706402 4.006261 7.192839 6.549693 6.260922 6.712590 5.654078 5.222504 4.232335 4.223396 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:-.6614,-1.06,-.3079;-1.7735,-1.5678,-2.195;3.314,.4975,-1.8432;-3.3126,-.1431,.9187;-2.6983,1.0503,.2551;-2.8857,-.27,-.5514;-2.5762,-.8872,2.0153;-4.8175,-.1273,1.1273;-1.3565,1.5818,.6257;-1.7499,-1.0313,-1.0919;-.5727,2.3232,-.1688;.5633,-1.6093,-.8707;.7716,2.8165,.2948;-.935,2.6884,-1.5828;1.1834,-.6895,-1.9265;1.5624,-1.6519,.2664;2.6446,-.8934,-.0024;2.4987,-.2533,-1.3157;1.2746,-2.4605,1.4778;3.8643,-.6653,.852;3.771,.579,1.6169;3.668,1.6075,2.2337;-3.4058,1.8024,-.0828;-3.7009,-.2559,-1.2637;-2.8907,-1.935,2.0355;-1.4962,-.8606,1.9012;-2.8286,-.4433,2.9835;-5.2122,-1.1475,1.1664;-5.0578,.3649,2.0752;-5.3319,.4089,.3261;-.9963,1.3409,1.6222;.3517,-2.6115,-1.2468;.561,.1831,-2.1298;1.3672,-1.1995,-2.8741;.9752,2.5411,1.3315;1.568,2.3986,-.3321;.8417,3.907,.2039;-1.8553,2.2127,-1.9235;-1.0512,3.7746,-1.6802;-.1271,2.402,-2.2658;1.0514,-3.4936,1.1909;.3804,-2.0743,1.9768;2.1,-2.4552,2.1894;4.0119,-1.5038,1.537;4.7472,-.6195,.206;3.5785,2.5188,2.7794; 0.4175635 0.2053755 0.1943690 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= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-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= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384720047968 -964.384720048 1 9.601333284408e+02 -6.017834485015e+03 2.206714516725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 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. PT314.800S 2024-10-11T05:15:31.000 -19.17419 -19.12412 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18589 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15381 -10.15301 -1.11689 -1.05292 -1.02604 -0.88478 -0.87414 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67609 -0.63716 -0.58785 -0.56284 -0.55690 -0.54523 -0.52547 -0.51605 -0.50054 -0.49594 -0.48107 -0.47344 -0.46995 -0.46531 -0.46455 -0.45005 -0.44184 -0.43505 -0.42898 -0.42219 -0.42054 -0.41497 -0.40833 -0.40627 -0.39716 -0.39488 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34294 -0.32796 -0.32123 -0.31139 -0.29616 -0.28893 -0.28399 -0.27858 -0.27185 -0.26666 -0.23068 -0.06534 -0.02178 0.00213 0.01125 0.01325 0.01567 0.01845 0.02349 0.02551 0.03269 0.03527 0.03601 0.04153 0.04478 0.04842 0.05140 0.05543 0.05710 0.05947 0.06296 0.06589 0.06689 0.07448 0.07988 0.08316 0.08674 0.08983 0.09269 0.09447 0.09941 0.09968 0.10469 0.10798 0.10974 0.11468 0.11623 0.11804 0.12334 0.12585 0.13193 0.13489 0.13783 0.14036 0.14190 0.14501 0.14810 0.15500 0.15663 0.15856 0.16110 0.16529 0.16765 0.16891 0.17170 0.17519 0.17778 0.17987 0.18335 0.18436 0.18867 0.19245 0.19411 0.19578 0.19761 0.19885 0.20317 0.20549 0.20766 0.20918 0.21291 0.21602 0.21650 0.21935 0.22232 0.22405 0.22726 0.22845 0.23421 0.23633 0.23726 0.24061 0.24303 0.24431 0.24887 0.25309 0.25433 0.25498 0.25970 0.26157 0.26403 0.26776 0.27027 0.27512 0.27590 0.27967 0.28250 0.28554 0.28920 0.29234 0.29716 0.30012 0.30369 0.30610 0.31322 0.31674 0.31737 0.32139 0.32490 0.33012 0.33229 0.33757 0.33838 0.34255 0.34364 0.35003 0.35119 0.35684 0.36250 0.36572 0.37058 0.37273 0.37714 0.38080 0.38504 0.38907 0.39719 0.40587 0.41094 0.41470 0.41730 0.42208 0.42924 0.43866 0.44736 0.45398 0.45513 0.46311 0.46367 0.47364 0.48100 0.48392 0.48997 0.49156 0.49540 0.51560 0.51836 0.53350 0.53800 0.55038 0.55461 0.55809 0.56412 0.57030 0.57718 0.58053 0.58497 0.59010 0.59480 0.59877 0.61106 0.61300 0.62102 0.62466 0.62856 0.63461 0.63964 0.64382 0.64479 0.65639 0.65802 0.66046 0.66526 0.66961 0.67457 0.68023 0.68175 0.68596 0.69042 0.69323 0.70045 0.70158 0.70337 0.70881 0.71124 0.71414 0.71910 0.72534 0.72651 0.73053 0.73361 0.73547 0.74178 0.74807 0.75347 0.75603 0.76044 0.76498 0.77474 0.77941 0.78283 0.79041 0.79215 0.79758 0.80409 0.80987 0.81713 0.82315 0.82562 0.82649 0.84705 0.85294 0.85907 0.86877 0.87583 0.88457 0.89086 0.90724 0.91193 0.92108 0.93645 0.94582 0.95033 0.96288 0.97726 0.98902 1.00142 1.00457 1.01912 1.03354 1.03680 1.04035 1.06232 1.06865 1.07657 1.08861 1.10113 1.10397 1.11580 1.12550 1.13364 1.14213 1.16881 1.17569 1.18485 1.19247 1.19306 1.20595 1.21810 1.21874 1.23399 1.23677 1.24966 1.25686 1.26193 1.27315 1.28380 1.29439 1.29934 1.30900 1.31282 1.32806 1.35025 1.35637 1.36645 1.38562 1.38642 1.39697 1.40156 1.41133 1.42804 1.43409 1.44059 1.45126 1.46633 1.48012 1.48379 1.48554 1.49181 1.49460 1.49631 1.50491 1.51082 1.51708 1.52713 1.53068 1.54364 1.54561 1.55696 1.56324 1.56816 1.57642 1.58554 1.58843 1.59649 1.60288 1.61110 1.61210 1.61877 1.63211 1.63619 1.64946 1.65243 1.65512 1.65862 1.66143 1.66653 1.67924 1.68543 1.69237 1.69794 1.70395 1.70834 1.71853 1.72368 1.72862 1.73533 1.73754 1.74693 1.74932 1.75676 1.76830 1.77205 1.77511 1.78225 1.78920 1.80587 1.81139 1.81350 1.82913 1.84377 1.84869 1.86325 1.86975 1.87770 1.88720 1.89390 1.90420 1.91231 1.91735 1.92357 1.94068 1.94699 1.94981 1.95903 1.96986 1.98951 1.99608 2.00163 2.00619 2.01688 2.03603 2.05348 2.05697 2.07020 2.07500 2.08074 2.08815 2.09472 2.11573 2.12000 2.12448 2.13728 2.15883 2.16610 2.17696 2.18500 2.19390 2.20214 2.21554 2.22136 2.23789 2.25015 2.26051 2.27101 2.27533 2.31226 2.32997 2.33581 2.35213 2.36152 2.38941 2.39408 2.40610 2.43824 2.45298 2.46601 2.47873 2.48359 2.49342 2.50363 2.50859 2.51048 2.52373 2.52468 2.53370 2.53956 2.54778 2.55509 2.55721 2.56579 2.57702 2.58308 2.58988 2.60158 2.61351 2.61593 2.62526 2.63772 2.64260 2.65016 2.65464 2.66542 2.66761 2.67509 2.68246 2.68834 2.69797 2.70871 2.71351 2.72500 2.73809 2.74150 2.74676 2.75909 2.77094 2.77687 2.78781 2.79976 2.81000 2.83082 2.83801 2.84238 2.85428 2.86831 2.87513 2.87761 2.88214 2.88759 2.89101 2.89542 2.89846 2.91264 2.93056 2.95742 2.95982 2.96709 2.98555 2.99758 3.01103 3.01454 3.02197 3.03384 3.03850 3.04391 3.07508 3.08322 3.09473 3.12902 3.13654 3.15066 3.16600 3.17611 3.19420 3.19853 3.22745 3.23309 3.24020 3.24715 3.26520 3.29683 3.30452 3.32053 3.33974 3.35177 3.36215 3.36789 3.37784 3.48546 3.50684 3.52602 3.54524 3.59153 3.60829 3.63503 3.67865 3.68918 3.74395 3.77835 3.78610 3.80474 3.81633 3.82147 3.82933 3.85043 3.85443 3.85880 3.86225 3.88164 3.89966 3.90659 3.97075 4.07184 4.08270 4.11496 4.15420 4.18045 4.23221 4.27835 4.29861 4.31376 4.35095 4.40818 4.54326 4.57451 4.62684 5.09938 5.12342 5.17325 5.22823 5.24076 5.44396 5.66035 5.77492 5.89899 23.56520 23.67306 23.74318 23.82533 23.83461 23.87090 23.88210 23.89467 23.91706 23.95620 23.96908 23.97381 23.99478 24.00586 24.01283 24.02145 24.21974 24.28414 25.13241 49.95544 50.02464 50.02712 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 0.165978 -0.359902 -0.415402 0.137694 0.101207 -0.240739 -0.688112 -0.298371 -0.692600 -0.074324 0.886680 -0.140598 -0.788060 -0.797222 -0.403441 0.217315 0.651354 -0.273520 -0.681470 -0.614216 0.887271 -0.978823 0.196350 0.191490 0.165537 0.147085 0.163717 0.162582 0.167257 0.158074 0.154328 0.231858 0.241917 0.233294 0.154795 0.166118 0.161483 0.163223 0.169711 0.164754 0.199767 0.194710 0.174248 0.212251 0.216742 0.208006 -0.00000 -2.8240 -2.4796 5.5349 6.6901 -140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846 -4.9178 11.5872 -6.6694 -17.3521 2.9128 -5.2846 -108.7742 -14.3953 25.6447 25.9217 -35.9764 46.2459 -4.7330 9.0752 18.1292 31.4339 -5508.1745 -1923.6606 -1703.5153 -206.1218 72.9973 9.0618 -10.0080 -39.0228 7.4761 -1218.0525 -1290.3777 -591.6614 -2.7164 36.2214 -44.7892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA APULGAR 2024-10-11T00:00:00.000 0 Wavefunction Prallethrin_RS CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.38472 RMSD=2.826e-09 Dipole=-1.0731294,2.3788902,0.3424391 Quadrupole=-3.1582417,-1.9438063,5.102048,5.809115,11.9974881,6.7132424 PG=C01 [X(C19H24O3)] 0 -0.6671915456 0.0213749011 1.0800755487 0 -1.7880104155 -1.6325465651 2.111699374 0 3.2656208621 -1.9439132815 -0.0414762128 0 -3.322306643 0.9792704016 -0.1058914114 0 -2.7353166759 -0.0002617626 -1.0743184132 0 -2.9071679429 -0.4023566957 0.4214274724 0 -2.5626821938 2.2298965742 0.2908368561 0 -4.8252308778 1.19611413 -0.1581892771 0 -1.3996934731 0.1880403162 -1.7073603154 0 -1.7634174535 -0.7240443687 1.2875063164 0 -0.6364915793 -0.7930330937 -2.2076542008 0 0.5615304744 -0.3823450242 1.7475350891 0 0.7033151086 -0.5048804557 -2.8300298794 0 -1.0184634864 -2.2475560537 -2.1571678425 0 1.1554188053 -1.6619556498 1.1514715422 0 1.5719381937 0.707159892 1.4559041326 0 2.6381364539 0.2217596487 0.7876938245 0 2.4686385903 -1.2159855901 0.5430627746 0 1.3098702964 2.1002907598 1.8968973894 0 3.8616897188 0.9611022912 0.312262559 0 3.7537755375 1.3484875413 -1.0950008137 0 3.6386243998 1.6542246976 -2.2535346381 0 -3.4590670437 -0.5251825932 -1.6916989225 0 -3.7292582918 -1.0787260132 0.6189315345 0 -2.8586166911 2.5468582161 1.2953885608 0 -1.4844978893 2.0978482722 0.2818779877 0 -2.8136636122 3.0386677792 -0.4028345039 0 -5.2015839594 1.5247131226 0.8156956655 0 -5.0651412666 1.9717428347 -0.8926940623 0 -5.356513408 0.2841780242 -0.4412179231 0 -1.0258868815 1.2069510132 -1.7601996976 0 0.3639805469 -0.4599465079 2.8178705562 0 0.5159250509 -2.0925194068 0.3796176512 0 1.3392196068 -2.4313791146 1.9037891531 0 0.9214529719 0.5644980402 -2.8588196272 0 1.5009276586 -1.0008189954 -2.2646379123 0 0.7534134787 -0.898309251 -3.8523860832 0 -1.9335343826 -2.4286484692 -1.5920787631 0 -1.154635986 -2.6433742696 -3.1709076622 0 -0.2122318584 -2.8343907046 -1.7024277743 0 1.1020373708 2.1171475739 2.9720864377 0 0.4137645131 2.4837344089 1.3991693497 0 2.1417536215 2.7704273381 1.6808455073 0 4.030390223 1.8511868663 0.9231694874 0 4.7374839821 0.3157485352 0.4365882549 0 3.538279583 1.9242468497 -3.2798237587 Gaussian 16 11-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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:-.6672,.0214,1.0801;-1.788,-1.6325,2.1117;3.2656,-1.9439,-.0415;-3.3223,.9793,-.1059;-2.7353,-.0003,-1.0743;-2.9072,-.4024,.4214;-2.5627,2.2299,.2908;-4.8252,1.1961,-.1582;-1.3997,.188,-1.7074;-1.7634,-.724,1.2875;-.6365,-.793,-2.2077;.5615,-.3823,1.7475;.7033,-.5049,-2.83;-1.0185,-2.2476,-2.1572;1.1554,-1.662,1.1515;1.5719,.7072,1.4559;2.6381,.2218,.7877;2.4686,-1.216,.5431;1.3099,2.1003,1.8969;3.8617,.9611,.3123;3.7538,1.3485,-1.095;3.6386,1.6542,-2.2535;-3.4591,-.5252,-1.6917;-3.7293,-1.0787,.6189;-2.8586,2.5469,1.2954;-1.4845,2.0978,.2819;-2.8137,3.0387,-.4028;-5.2016,1.5247,.8157;-5.0651,1.9717,-.8927;-5.3565,.2842,-.4412;-1.0259,1.207,-1.7602;.364,-.4599,2.8179;.5159,-2.0925,.3796;1.3392,-2.4314,1.9038;.9215,.5645,-2.8588;1.5009,-1.0008,-2.2646;.7534,-.8983,-3.8524;-1.9335,-2.4286,-1.5921;-1.1546,-2.6434,-3.1709;-.2122,-2.8344,-1.7024;1.102,2.1171,2.9721;.4138,2.4837,1.3992;2.1418,2.7704,1.6808;4.0304,1.8512,.9232;4.7375,.3157,.4366;3.5383,1.9242,-3.2798; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Prallethrin_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1886.6410537258 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 -0.0551201575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.248541 0.000000 4.537317 5.502027 0.000000 3.061653 3.754113 7.207631 0.000000 2.986473 3.703033 6.391854 1.497295 0.000000 2.372943 2.371265 6.379185 1.536001 1.558355 0.000000 3.015518 4.339830 7.176367 1.516077 2.620507 2.657909 0.000000 4.494731 4.730584 8.679590 1.519387 2.576499 2.563207 2.527738 0.000000 2.886890 4.248593 5.393102 2.624345 1.489996 2.674469 3.084560 3.892358 0.000000 1.341786 1.226897 5.342799 2.696845 2.654556 1.470286 3.218376 3.892524 3.151733 0.000000 3.387236 4.548362 4.609049 3.843445 2.513564 3.495807 4.369299 5.069768 1.339879 3.672992 0.000000 1.455421 2.686254 3.598772 4.513688 4.356380 3.713601 4.325099 5.927944 4.013482 2.394529 4.153004 0.000000 4.176620 5.647922 4.051204 5.082250 3.893758 4.859843 5.280677 6.371572 2.482574 4.804884 1.505146 4.581399 0.000000 3.968776 4.381058 4.787664 4.464061 3.028280 3.690680 5.331503 5.508744 2.505951 3.839508 1.504689 4.606745 2.540508 0.000000 2.482057 3.096236 2.440405 5.348557 4.780501 4.315572 5.450824 6.756622 4.257230 3.068841 3.905086 1.531469 4.170800 4.001973 0.000000 2.371761 4.146510 3.484092 5.144597 5.045287 4.729013 4.557543 6.615750 4.371078 3.633359 4.533145 1.514263 4.537927 5.338054 2.424639 0.000000 3.324280 4.978174 2.402374 6.074471 5.691255 5.592323 5.597142 7.585902 4.746631 4.529684 4.552483 2.366121 4.166469 5.304758 2.424700 1.348665 0.000000 3.413631 4.555569 1.227496 6.226985 5.583463 5.438390 6.103434 7.714306 4.690382 4.325101 4.169792 2.404739 3.872956 4.529378 1.514463 2.309944 1.468225 0.000000 2.982929 4.855623 4.892631 5.169614 5.440954 5.120905 4.194388 6.533023 4.897868 4.218213 5.385814 2.597268 5.431268 6.384384 3.838491 1.484577 2.554115 3.764744 0.000000 4.688645 6.471793 2.986561 7.196179 6.809355 6.905677 6.548500 8.702824 5.688467 5.952533 5.446155 3.841342 4.690249 6.341094 3.861167 2.572035 1.506567 2.594913 3.212569 0.000000 5.102660 7.062640 3.491148 7.154411 6.627810 7.052175 6.526490 8.631349 5.317882 6.356976 5.009846 4.611531 3.968704 6.069102 4.567369 3.417431 2.461444 3.303234 3.935649 1.463592 0.000000 5.684998 7.701071 4.240157 7.315907 6.689918 7.364261 6.727661 8.731391 5.275666 6.883109 4.926235 5.442856 3.689190 6.076319 5.362595 4.350639 3.507421 4.174677 4.779975 2.667113 1.203717 0.000000 3.971905 4.299363 7.068059 2.190175 1.086515 2.187460 3.510615 2.679723 2.179438 3.433721 2.881820 5.292819 4.315279 3.023206 5.537992 6.061113 6.624289 6.372524 6.520268 7.734235 7.476081 7.445985 0.000000 3.286203 2.510680 7.079055 2.219533 2.240112 1.082735 3.523568 2.641963 3.527492 2.106495 4.199573 4.491053 5.645559 4.052320 4.948113 5.656200 6.501035 6.199881 6.093616 7.866221 8.051380 8.366945 2.391323 0.000000 3.350637 4.390898 7.711065 2.153120 3.481169 3.076367 1.094151 2.793738 4.087662 3.449395 5.325788 4.525713 6.246563 6.188111 5.817844 4.800007 5.989836 6.565412 4.235271 6.974502 7.132586 7.456929 4.326739 3.789521 0.000000 2.369990 4.166079 6.245320 2.186120 2.793901 2.880015 1.086277 3.488163 2.758918 3.008681 3.908207 3.533517 4.609197 5.004865 4.675626 3.557268 4.557595 5.164978 3.227505 5.465788 5.467801 5.733367 3.830694 3.904251 1.765507 0.000000 3.988787 5.403248 7.868570 2.141964 3.113217 3.539605 1.094661 2.738842 3.439066 4.256556 4.762288 5.264917 5.551320 5.851888 6.345498 5.303239 6.250956 6.848322 4.813819 7.027659 6.816675 6.853743 3.844314 4.339960 1.768575 1.766537 0.000000 4.784416 4.827049 9.190194 2.162987 3.461239 3.022150 2.781468 1.094564 4.754669 4.135276 5.945810 6.141554 7.230380 6.369178 7.118925 6.852654 7.947307 8.149728 6.625656 9.094725 9.158618 9.358752 3.677698 2.997391 2.600842 3.798707 3.078805 0.000000 5.199780 5.723362 9.244378 2.154422 3.057756 3.467003 2.780232 1.094831 4.157016 4.787684 5.383869 6.646200 6.569781 5.981386 7.488508 7.153035 8.076301 8.305471 6.959822 9.064305 8.843227 8.815228 3.074495 3.657179 3.160255 3.770481 2.539182 1.771171 0.000000 4.936916 4.788051 8.914336 2.175683 2.711530 2.686034 3.482416 1.092700 4.155573 4.112826 5.153570 6.344930 6.561292 5.307809 6.980642 7.195931 8.088791 8.028219 7.294225 9.273685 9.195518 9.277609 2.412275 2.372632 3.791439 4.336447 3.748969 1.772784 1.771046 0.000000 3.098615 4.861603 5.594550 2.839387 2.202259 3.299786 2.759512 4.123296 1.086601 3.682554 2.086092 4.165328 2.658015 3.477249 4.633201 4.164350 4.570277 4.836047 4.430370 5.314503 4.827804 4.711804 2.987532 4.265302 3.806687 2.274666 2.897201 4.916570 4.201553 4.620124 0.000000 2.077238 2.550438 4.335613 4.920208 4.996608 4.055449 4.710256 6.207043 4.899811 2.633930 5.134958 1.091176 5.658264 5.464221 2.201837 2.162464 3.123800 3.189974 2.880575 4.531161 5.483768 6.396262 5.912374 4.687518 4.663042 4.048511 5.719324 6.238837 7.011189 6.625665 5.066459 0.000000 2.521697 2.918870 2.785719 4.940003 4.130623 3.817848 5.307446 6.295418 3.636760 2.809339 3.116200 2.190428 3.585743 2.968782 1.090915 3.179899 3.166417 2.146652 4.529033 4.530263 4.949617 5.542818 4.748416 4.371113 5.809474 4.644397 6.166642 6.779708 7.020349 6.388114 4.224039 2.938275 0.000000 3.274170 3.234336 2.780774 6.115650 5.601902 4.934180 6.289193 7.443851 5.234826 3.594601 4.846811 2.197216 5.150225 4.699344 1.091685 3.178866 3.157847 2.145774 4.531770 4.517161 5.395388 6.266000 6.291635 5.400926 6.540247 5.578340 7.244885 7.721187 8.259760 7.596456 5.679436 2.381844 1.765145 0.000000 4.281783 6.072418 4.441247 5.075445 4.107963 5.133534 4.983281 6.380965 2.618263 5.104987 2.166587 4.716414 1.091780 3.487584 4.592850 4.365813 4.044939 4.139651 5.012621 4.342586 3.427499 2.989464 4.662460 6.035234 5.956184 4.243082 5.109254 7.205252 6.456415 6.733219 2.326337 5.795263 4.208524 5.642008 0.000000 4.114940 5.510764 2.990989 5.643096 4.512620 5.196577 5.786268 7.020251 3.183952 4.832213 2.148251 4.166834 1.096270 2.813047 3.496610 4.094468 3.479177 2.977574 5.193434 4.007836 3.458701 3.408684 5.015579 5.972930 6.653227 4.999925 6.196730 7.796822 7.337003 7.211142 3.393155 5.236133 3.025579 4.410038 1.771739 0.000000 5.214702 6.524435 4.682682 5.845770 4.549218 5.649009 6.160232 7.011061 3.227563 5.725670 2.155936 5.626913 1.096589 2.798889 5.077731 5.605841 5.131966 4.728941 6.508111 5.519338 4.653326 4.170875 4.748977 6.334002 7.170462 5.574706 6.334290 7.945063 7.131098 7.096869 3.460531 6.695980 4.403680 5.985568 1.776293 1.757905 0.000000 3.840136 3.791164 5.447068 3.968797 2.609213 3.017951 5.063915 4.853540 2.673076 3.350616 2.176348 4.643891 3.490900 1.090630 4.201966 5.604626 5.795529 5.040685 6.572969 6.978649 6.845388 6.939476 2.441384 3.152060 5.826569 4.919606 5.663963 5.666268 5.446058 4.516713 3.750956 5.348085 3.162344 4.788739 4.326027 3.779757 3.830224 0.000000 5.040769 5.415614 5.460884 5.216960 3.725625 4.582401 6.141257 6.106669 3.196707 4.892024 2.149440 5.678782 2.853303 1.096760 4.998249 6.329903 6.185842 5.381369 7.366057 7.091421 6.658592 6.502790 3.461964 4.841455 7.056193 5.874498 6.534539 7.045832 6.463870 5.803236 4.102643 6.552787 3.962379 5.658339 3.833796 3.251358 2.674008 1.773553 0.000000 4.013067 4.298264 3.955650 5.173539 3.846136 4.205738 5.928299 6.317389 3.247334 3.974851 2.145318 4.302729 2.745238 1.095980 3.374880 5.069606 4.864706 3.853379 6.294682 5.921282 5.796089 5.939737 3.984281 4.565144 6.704334 5.466545 6.553564 7.087762 6.877886 6.146524 4.122841 5.138395 2.327122 3.946419 3.764961 2.571572 3.050115 1.771916 1.755291 0.000000 3.331987 4.811741 5.500443 5.508496 5.965073 5.378428 4.542244 6.766050 5.646002 4.372758 6.190424 2.835337 6.379543 7.060907 4.195129 2.123130 3.274701 4.344828 1.095222 4.003347 4.915664 5.827151 7.038215 6.252389 4.322354 3.731991 5.250905 6.688546 7.279544 7.531487 5.267927 2.685130 4.978526 4.678313 6.036787 6.107709 7.469133 7.121135 8.092683 6.935136 0.000000 2.708044 4.722211 5.460092 4.299633 4.712228 4.507116 3.186231 5.615194 4.267244 3.878458 4.984919 2.890952 5.186693 6.089657 4.218786 2.121509 3.230830 4.317795 1.094426 3.922749 4.320341 4.942677 5.797057 5.519469 3.274635 2.236213 3.737842 5.726456 5.960972 6.443693 3.699241 3.268096 4.689565 5.026873 4.698051 5.171800 6.255591 6.211995 7.045050 6.188233 1.755612 0.000000 3.975976 5.917336 5.143392 6.021348 6.249277 6.094612 4.935181 7.375594 5.539902 5.255132 5.961319 3.527255 5.757147 7.063815 4.571555 2.152292 2.745874 4.158472 1.089858 2.846903 3.510819 4.354983 7.321495 7.100171 5.020186 3.944512 5.382363 7.498326 7.694176 8.179768 4.931450 3.858577 5.290063 5.268069 5.192670 5.495434 6.782608 7.372272 7.982164 6.957138 1.781878 1.774114 0.000000 5.043819 6.884968 3.989762 7.475383 7.293326 7.311629 6.634144 8.945417 6.258718 6.350808 6.210776 4.207283 5.541389 7.195769 4.545300 2.763438 2.147500 3.462816 2.900246 1.092665 2.098150 3.206825 8.281101 8.299945 6.934041 5.557525 7.071737 9.238370 9.275807 9.614106 5.760334 4.730094 5.310342 5.152124 5.062065 4.969329 6.411259 7.759630 7.990435 6.844577 3.583859 3.702253 2.232941 0.000000 5.450803 7.013125 2.738795 8.105231 7.630560 7.678321 7.548353 9.621555 6.502136 6.638294 6.091061 4.432212 5.255354 6.813885 4.153741 3.348565 2.130580 2.739563 4.131057 1.094968 2.092844 3.199339 8.510007 8.582746 7.963425 6.474015 8.070858 10.019500 10.029994 10.132143 6.231899 5.039816 4.860510 4.609511 5.048136 4.416477 5.978466 7.493310 7.515817 6.244874 4.784377 4.931660 3.783046 1.759066 0.000000 6.349459 8.371897 5.052118 7.618036 6.922860 7.788205 7.075647 8.956734 5.465403 7.482108 5.095279 6.281380 3.760319 6.279188 6.178612 5.270191 4.500380 5.061586 5.638727 3.733005 2.269667 1.065950 7.581867 8.776972 7.889265 6.159882 7.061599 9.660131 8.928577 9.479707 4.863680 7.276155 6.217761 7.118791 2.978916 3.706402 4.006261 7.192839 6.549693 6.260922 6.712590 5.654078 5.222504 4.232335 4.223396 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:-.6614,-1.06,-.3079;-1.7735,-1.5678,-2.195;3.314,.4975,-1.8432;-3.3126,-.1431,.9187;-2.6983,1.0503,.2551;-2.8857,-.27,-.5514;-2.5762,-.8872,2.0153;-4.8175,-.1273,1.1273;-1.3565,1.5818,.6257;-1.7499,-1.0313,-1.0919;-.5727,2.3232,-.1688;.5633,-1.6093,-.8707;.7716,2.8165,.2948;-.935,2.6884,-1.5828;1.1834,-.6895,-1.9265;1.5624,-1.6519,.2664;2.6446,-.8934,-.0024;2.4987,-.2533,-1.3157;1.2746,-2.4605,1.4778;3.8643,-.6653,.852;3.771,.579,1.6169;3.668,1.6075,2.2337;-3.4058,1.8024,-.0828;-3.7009,-.2559,-1.2637;-2.8907,-1.935,2.0355;-1.4962,-.8606,1.9012;-2.8286,-.4433,2.9835;-5.2122,-1.1475,1.1664;-5.0578,.3649,2.0752;-5.3319,.4089,.3261;-.9963,1.3409,1.6222;.3517,-2.6115,-1.2468;.561,.1831,-2.1298;1.3672,-1.1995,-2.8741;.9752,2.5411,1.3315;1.568,2.3986,-.3321;.8417,3.907,.2039;-1.8553,2.2127,-1.9235;-1.0512,3.7746,-1.6802;-.1271,2.402,-2.2658;1.0514,-3.4936,1.1909;.3804,-2.0743,1.9768;2.1,-2.4552,2.1894;4.0119,-1.5038,1.537;4.7472,-.6195,.206;3.5785,2.5188,2.7794; 0.4175635 0.2053755 0.1943690 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= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-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= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384720047969 -964.384720048 1 9.601333284408e+02 -6.017834485015e+03 2.206714516725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 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 3.8733 320.10 0.0009 0.000 81 82 0.70612 -964.242378679 2 Singlet-A 4.0447 306.54 0.0013 0.000 78 82 0.12704 79 82 0.11493 80 82 0.66442 3 Singlet-A 4.9749 249.22 0.0670 0.000 79 82 0.26146 81 83 0.64477 4 Singlet-A 5.0894 243.61 0.0946 0.000 76 82 0.16029 77 82 0.19540 79 82 0.59068 81 83 -0.25408 5 Singlet-A 5.1565 240.44 0.0025 0.000 76 82 0.15183 77 82 0.53814 78 82 0.40148 79 82 -0.14480 6 Singlet-A 5.2003 238.42 0.0277 0.000 76 82 0.46989 77 82 -0.37053 78 82 0.31299 80 82 -0.17901 7 Singlet-A 5.4921 225.75 0.2651 0.000 76 82 0.46007 77 82 0.14254 78 82 -0.43424 79 82 -0.18393 8 Singlet-A 5.5889 221.84 0.0035 0.000 74 83 0.20314 75 83 -0.15491 78 83 -0.24740 79 83 0.57917 9 Singlet-A 5.6677 218.76 0.0109 0.000 75 82 0.66791 78 82 -0.11379 81 84 0.14178 10 Singlet-A 5.6820 218.21 0.0109 0.000 75 82 -0.14706 81 84 0.62473 81 85 -0.20347 81 86 0.10886 81 87 0.11026 PT13443.100S 2024-10-11T05:43:39.000 -19.17419 -19.12412 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18589 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15381 -10.15301 -1.11689 -1.05292 -1.02604 -0.88478 -0.87414 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67609 -0.63716 -0.58785 -0.56284 -0.55690 -0.54523 -0.52547 -0.51605 -0.50054 -0.49594 -0.48107 -0.47344 -0.46995 -0.46531 -0.46455 -0.45005 -0.44184 -0.43505 -0.42898 -0.42219 -0.42054 -0.41497 -0.40833 -0.40627 -0.39716 -0.39488 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34294 -0.32796 -0.32123 -0.31139 -0.29616 -0.28893 -0.28399 -0.27858 -0.27185 -0.26666 -0.23068 -0.06534 -0.02178 0.00213 0.01125 0.01325 0.01567 0.01845 0.02349 0.02551 0.03269 0.03527 0.03601 0.04153 0.04478 0.04842 0.05140 0.05543 0.05710 0.05947 0.06296 0.06589 0.06689 0.07448 0.07988 0.08316 0.08674 0.08983 0.09269 0.09447 0.09941 0.09968 0.10469 0.10798 0.10974 0.11468 0.11623 0.11804 0.12334 0.12585 0.13193 0.13489 0.13783 0.14036 0.14190 0.14501 0.14810 0.15500 0.15663 0.15856 0.16110 0.16529 0.16765 0.16891 0.17170 0.17519 0.17778 0.17987 0.18335 0.18436 0.18867 0.19245 0.19411 0.19578 0.19761 0.19885 0.20317 0.20549 0.20766 0.20918 0.21291 0.21602 0.21650 0.21935 0.22232 0.22405 0.22726 0.22845 0.23421 0.23633 0.23726 0.24061 0.24303 0.24431 0.24887 0.25309 0.25433 0.25498 0.25970 0.26157 0.26403 0.26776 0.27027 0.27512 0.27590 0.27967 0.28250 0.28554 0.28920 0.29234 0.29716 0.30012 0.30369 0.30610 0.31322 0.31674 0.31737 0.32139 0.32490 0.33012 0.33229 0.33757 0.33838 0.34255 0.34364 0.35003 0.35119 0.35684 0.36250 0.36572 0.37058 0.37273 0.37714 0.38080 0.38504 0.38907 0.39719 0.40587 0.41094 0.41470 0.41730 0.42208 0.42924 0.43866 0.44736 0.45398 0.45513 0.46311 0.46367 0.47364 0.48100 0.48392 0.48997 0.49156 0.49540 0.51560 0.51836 0.53350 0.53800 0.55038 0.55461 0.55809 0.56412 0.57030 0.57718 0.58053 0.58497 0.59010 0.59480 0.59877 0.61106 0.61300 0.62102 0.62466 0.62856 0.63461 0.63964 0.64382 0.64479 0.65639 0.65802 0.66046 0.66526 0.66961 0.67457 0.68023 0.68175 0.68596 0.69042 0.69323 0.70045 0.70158 0.70337 0.70881 0.71124 0.71414 0.71910 0.72534 0.72651 0.73053 0.73361 0.73547 0.74178 0.74807 0.75347 0.75603 0.76044 0.76498 0.77474 0.77941 0.78283 0.79041 0.79215 0.79758 0.80409 0.80987 0.81713 0.82315 0.82562 0.82649 0.84705 0.85294 0.85907 0.86877 0.87583 0.88457 0.89086 0.90724 0.91193 0.92108 0.93645 0.94582 0.95033 0.96288 0.97726 0.98902 1.00142 1.00457 1.01912 1.03354 1.03680 1.04035 1.06232 1.06865 1.07657 1.08861 1.10113 1.10397 1.11580 1.12550 1.13364 1.14213 1.16881 1.17569 1.18485 1.19247 1.19306 1.20595 1.21810 1.21874 1.23399 1.23677 1.24966 1.25686 1.26193 1.27315 1.28380 1.29439 1.29934 1.30900 1.31282 1.32806 1.35025 1.35637 1.36645 1.38562 1.38642 1.39697 1.40156 1.41133 1.42804 1.43409 1.44059 1.45126 1.46633 1.48012 1.48379 1.48554 1.49181 1.49460 1.49631 1.50491 1.51082 1.51708 1.52713 1.53068 1.54364 1.54561 1.55696 1.56324 1.56816 1.57642 1.58554 1.58843 1.59649 1.60288 1.61110 1.61210 1.61877 1.63211 1.63619 1.64946 1.65243 1.65512 1.65862 1.66143 1.66653 1.67924 1.68543 1.69237 1.69794 1.70395 1.70834 1.71853 1.72368 1.72862 1.73533 1.73754 1.74693 1.74932 1.75676 1.76830 1.77205 1.77511 1.78225 1.78920 1.80587 1.81139 1.81350 1.82913 1.84377 1.84869 1.86325 1.86975 1.87770 1.88720 1.89390 1.90420 1.91231 1.91735 1.92357 1.94068 1.94699 1.94981 1.95903 1.96986 1.98951 1.99608 2.00163 2.00619 2.01688 2.03603 2.05348 2.05697 2.07020 2.07500 2.08074 2.08815 2.09472 2.11573 2.12000 2.12448 2.13728 2.15883 2.16610 2.17696 2.18500 2.19390 2.20214 2.21554 2.22136 2.23789 2.25015 2.26051 2.27101 2.27533 2.31226 2.32997 2.33581 2.35213 2.36152 2.38941 2.39408 2.40610 2.43824 2.45298 2.46601 2.47873 2.48359 2.49342 2.50363 2.50859 2.51048 2.52373 2.52468 2.53370 2.53956 2.54778 2.55509 2.55721 2.56579 2.57702 2.58308 2.58988 2.60158 2.61351 2.61593 2.62526 2.63772 2.64260 2.65016 2.65464 2.66542 2.66761 2.67509 2.68246 2.68834 2.69797 2.70871 2.71351 2.72500 2.73809 2.74150 2.74676 2.75909 2.77094 2.77687 2.78781 2.79976 2.81000 2.83082 2.83801 2.84238 2.85428 2.86831 2.87513 2.87761 2.88214 2.88759 2.89101 2.89542 2.89846 2.91264 2.93056 2.95742 2.95982 2.96709 2.98555 2.99758 3.01103 3.01454 3.02197 3.03384 3.03850 3.04391 3.07508 3.08322 3.09473 3.12902 3.13654 3.15066 3.16600 3.17611 3.19420 3.19853 3.22745 3.23309 3.24020 3.24715 3.26520 3.29683 3.30452 3.32053 3.33974 3.35177 3.36215 3.36789 3.37784 3.48546 3.50684 3.52602 3.54524 3.59153 3.60829 3.63503 3.67865 3.68918 3.74395 3.77835 3.78610 3.80474 3.81633 3.82147 3.82933 3.85043 3.85443 3.85880 3.86225 3.88164 3.89966 3.90659 3.97075 4.07184 4.08270 4.11496 4.15420 4.18045 4.23221 4.27835 4.29861 4.31376 4.35095 4.40818 4.54326 4.57451 4.62684 5.09938 5.12342 5.17325 5.22823 5.24076 5.44396 5.66035 5.77492 5.89899 23.56520 23.67306 23.74318 23.82533 23.83461 23.87090 23.88210 23.89467 23.91706 23.95620 23.96908 23.97381 23.99478 24.00586 24.01283 24.02145 24.21974 24.28414 25.13241 49.95544 50.02464 50.02712 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 0.165978 -0.359902 -0.415402 0.137694 0.101207 -0.240739 -0.688112 -0.298371 -0.692599 -0.074324 0.886680 -0.140598 -0.788060 -0.797222 -0.403441 0.217315 0.651354 -0.273520 -0.681470 -0.614216 0.887271 -0.978823 0.196350 0.191490 0.165537 0.147085 0.163717 0.162582 0.167257 0.158074 0.154328 0.231858 0.241917 0.233294 0.154795 0.166118 0.161483 0.163223 0.169711 0.164754 0.199767 0.194710 0.174248 0.212251 0.216742 0.208006 -0.00000 -2.8240 -2.4796 5.5349 6.6901 -140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846 -4.9178 11.5872 -6.6694 -17.3521 2.9128 -5.2846 -108.7742 -14.3953 25.6447 25.9217 -35.9764 46.2459 -4.7330 9.0752 18.1292 31.4339 -5508.1745 -1923.6606 -1703.5153 -206.1218 72.9973 9.0618 -10.0080 -39.0228 7.4761 -1218.0525 -1290.3777 -591.6614 -2.7164 36.2214 -44.7892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA APULGAR 2024-10-11T00:00:00.000 0 Electronic spectrum Prallethrin_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.38472 RMSD=2.877e-09 PG=C01 [X(C19H24O3)] 0 -0.6671915456 0.0213749011 1.0800755487 0 -1.7880104155 -1.6325465651 2.111699374 0 3.2656208621 -1.9439132815 -0.0414762128 0 -3.322306643 0.9792704016 -0.1058914114 0 -2.7353166759 -0.0002617626 -1.0743184132 0 -2.9071679429 -0.4023566957 0.4214274724 0 -2.5626821938 2.2298965742 0.2908368561 0 -4.8252308778 1.19611413 -0.1581892771 0 -1.3996934731 0.1880403162 -1.7073603154 0 -1.7634174535 -0.7240443687 1.2875063164 0 -0.6364915793 -0.7930330937 -2.2076542008 0 0.5615304744 -0.3823450242 1.7475350891 0 0.7033151086 -0.5048804557 -2.8300298794 0 -1.0184634864 -2.2475560537 -2.1571678425 0 1.1554188053 -1.6619556498 1.1514715422 0 1.5719381937 0.707159892 1.4559041326 0 2.6381364539 0.2217596487 0.7876938245 0 2.4686385903 -1.2159855901 0.5430627746 0 1.3098702964 2.1002907598 1.8968973894 0 3.8616897188 0.9611022912 0.312262559 0 3.7537755375 1.3484875413 -1.0950008137 0 3.6386243998 1.6542246976 -2.2535346381 0 -3.4590670437 -0.5251825932 -1.6916989225 0 -3.7292582918 -1.0787260132 0.6189315345 0 -2.8586166911 2.5468582161 1.2953885608 0 -1.4844978893 2.0978482722 0.2818779877 0 -2.8136636122 3.0386677792 -0.4028345039 0 -5.2015839594 1.5247131226 0.8156956655 0 -5.0651412666 1.9717428347 -0.8926940623 0 -5.356513408 0.2841780242 -0.4412179231 0 -1.0258868815 1.2069510132 -1.7601996976 0 0.3639805469 -0.4599465079 2.8178705562 0 0.5159250509 -2.0925194068 0.3796176512 0 1.3392196068 -2.4313791146 1.9037891531 0 0.9214529719 0.5644980402 -2.8588196272 0 1.5009276586 -1.0008189954 -2.2646379123 0 0.7534134787 -0.898309251 -3.8523860832 0 -1.9335343826 -2.4286484692 -1.5920787631 0 -1.154635986 -2.6433742696 -3.1709076622 0 -0.2122318584 -2.8343907046 -1.7024277743 0 1.1020373708 2.1171475739 2.9720864377 0 0.4137645131 2.4837344089 1.3991693497 0 2.1417536215 2.7704273381 1.6808455073 0 4.030390223 1.8511868663 0.9231694874 0 4.7374839821 0.3157485352 0.4365882549 0 3.538279583 1.9242468497 -3.2798237587 Gaussian 16 11-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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:-.6672,.0214,1.0801;-1.788,-1.6325,2.1117;3.2656,-1.9439,-.0415;-3.3223,.9793,-.1059;-2.7353,-.0003,-1.0743;-2.9072,-.4024,.4214;-2.5627,2.2299,.2908;-4.8252,1.1961,-.1582;-1.3997,.188,-1.7074;-1.7634,-.724,1.2875;-.6365,-.793,-2.2077;.5615,-.3823,1.7475;.7033,-.5049,-2.83;-1.0185,-2.2476,-2.1572;1.1554,-1.662,1.1515;1.5719,.7072,1.4559;2.6381,.2218,.7877;2.4686,-1.216,.5431;1.3099,2.1003,1.8969;3.8617,.9611,.3123;3.7538,1.3485,-1.095;3.6386,1.6542,-2.2535;-3.4591,-.5252,-1.6917;-3.7293,-1.0787,.6189;-2.8586,2.5469,1.2954;-1.4845,2.0978,.2819;-2.8137,3.0387,-.4028;-5.2016,1.5247,.8157;-5.0651,1.9717,-.8927;-5.3565,.2842,-.4412;-1.0259,1.207,-1.7602;.364,-.4599,2.8179;.5159,-2.0925,.3796;1.3392,-2.4314,1.9038;.9215,.5645,-2.8588;1.5009,-1.0008,-2.2646;.7534,-.8983,-3.8524;-1.9335,-2.4286,-1.5921;-1.1546,-2.6434,-3.1709;-.2122,-2.8344,-1.7024;1.102,2.1171,2.9721;.4138,2.4837,1.3992;2.1418,2.7704,1.6808;4.0304,1.8512,.9232;4.7375,.3157,.4366;3.5383,1.9242,-3.2798; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prallethrin_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1074 A 1074 1540 1206 81 81 1886.6410537258 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 -0.0551201575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.248541 0.000000 4.537317 5.502027 0.000000 3.061653 3.754113 7.207631 0.000000 2.986473 3.703033 6.391854 1.497295 0.000000 2.372943 2.371265 6.379185 1.536001 1.558355 0.000000 3.015518 4.339830 7.176367 1.516077 2.620507 2.657909 0.000000 4.494731 4.730584 8.679590 1.519387 2.576499 2.563207 2.527738 0.000000 2.886890 4.248593 5.393102 2.624345 1.489996 2.674469 3.084560 3.892358 0.000000 1.341786 1.226897 5.342799 2.696845 2.654556 1.470286 3.218376 3.892524 3.151733 0.000000 3.387236 4.548362 4.609049 3.843445 2.513564 3.495807 4.369299 5.069768 1.339879 3.672992 0.000000 1.455421 2.686254 3.598772 4.513688 4.356380 3.713601 4.325099 5.927944 4.013482 2.394529 4.153004 0.000000 4.176620 5.647922 4.051204 5.082250 3.893758 4.859843 5.280677 6.371572 2.482574 4.804884 1.505146 4.581399 0.000000 3.968776 4.381058 4.787664 4.464061 3.028280 3.690680 5.331503 5.508744 2.505951 3.839508 1.504689 4.606745 2.540508 0.000000 2.482057 3.096236 2.440405 5.348557 4.780501 4.315572 5.450824 6.756622 4.257230 3.068841 3.905086 1.531469 4.170800 4.001973 0.000000 2.371761 4.146510 3.484092 5.144597 5.045287 4.729013 4.557543 6.615750 4.371078 3.633359 4.533145 1.514263 4.537927 5.338054 2.424639 0.000000 3.324280 4.978174 2.402374 6.074471 5.691255 5.592323 5.597142 7.585902 4.746631 4.529684 4.552483 2.366121 4.166469 5.304758 2.424700 1.348665 0.000000 3.413631 4.555569 1.227496 6.226985 5.583463 5.438390 6.103434 7.714306 4.690382 4.325101 4.169792 2.404739 3.872956 4.529378 1.514463 2.309944 1.468225 0.000000 2.982929 4.855623 4.892631 5.169614 5.440954 5.120905 4.194388 6.533023 4.897868 4.218213 5.385814 2.597268 5.431268 6.384384 3.838491 1.484577 2.554115 3.764744 0.000000 4.688645 6.471793 2.986561 7.196179 6.809355 6.905677 6.548500 8.702824 5.688467 5.952533 5.446155 3.841342 4.690249 6.341094 3.861167 2.572035 1.506567 2.594913 3.212569 0.000000 5.102660 7.062640 3.491148 7.154411 6.627810 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4.166079 6.245320 2.186120 2.793901 2.880015 1.086277 3.488163 2.758918 3.008681 3.908207 3.533517 4.609197 5.004865 4.675626 3.557268 4.557595 5.164978 3.227505 5.465788 5.467801 5.733367 3.830694 3.904251 1.765507 0.000000 3.988787 5.403248 7.868570 2.141964 3.113217 3.539605 1.094661 2.738842 3.439066 4.256556 4.762288 5.264917 5.551320 5.851888 6.345498 5.303239 6.250956 6.848322 4.813819 7.027659 6.816675 6.853743 3.844314 4.339960 1.768575 1.766537 0.000000 4.784416 4.827049 9.190194 2.162987 3.461239 3.022150 2.781468 1.094564 4.754669 4.135276 5.945810 6.141554 7.230380 6.369178 7.118925 6.852654 7.947307 8.149728 6.625656 9.094725 9.158618 9.358752 3.677698 2.997391 2.600842 3.798707 3.078805 0.000000 5.199780 5.723362 9.244378 2.154422 3.057756 3.467003 2.780232 1.094831 4.157016 4.787684 5.383869 6.646200 6.569781 5.981386 7.488508 7.153035 8.076301 8.305471 6.959822 9.064305 8.843227 8.815228 3.074495 3.657179 3.160255 3.770481 2.539182 1.771171 0.000000 4.936916 4.788051 8.914336 2.175683 2.711530 2.686034 3.482416 1.092700 4.155573 4.112826 5.153570 6.344930 6.561292 5.307809 6.980642 7.195931 8.088791 8.028219 7.294225 9.273685 9.195518 9.277609 2.412275 2.372632 3.791439 4.336447 3.748969 1.772784 1.771046 0.000000 3.098615 4.861603 5.594550 2.839387 2.202259 3.299786 2.759512 4.123296 1.086601 3.682554 2.086092 4.165328 2.658015 3.477249 4.633201 4.164350 4.570277 4.836047 4.430370 5.314503 4.827804 4.711804 2.987532 4.265302 3.806687 2.274666 2.897201 4.916570 4.201553 4.620124 0.000000 2.077238 2.550438 4.335613 4.920208 4.996608 4.055449 4.710256 6.207043 4.899811 2.633930 5.134958 1.091176 5.658264 5.464221 2.201837 2.162464 3.123800 3.189974 2.880575 4.531161 5.483768 6.396262 5.912374 4.687518 4.663042 4.048511 5.719324 6.238837 7.011189 6.625665 5.066459 0.000000 2.521697 2.918870 2.785719 4.940003 4.130623 3.817848 5.307446 6.295418 3.636760 2.809339 3.116200 2.190428 3.585743 2.968782 1.090915 3.179899 3.166417 2.146652 4.529033 4.530263 4.949617 5.542818 4.748416 4.371113 5.809474 4.644397 6.166642 6.779708 7.020349 6.388114 4.224039 2.938275 0.000000 3.274170 3.234336 2.780774 6.115650 5.601902 4.934180 6.289193 7.443851 5.234826 3.594601 4.846811 2.197216 5.150225 4.699344 1.091685 3.178866 3.157847 2.145774 4.531770 4.517161 5.395388 6.266000 6.291635 5.400926 6.540247 5.578340 7.244885 7.721187 8.259760 7.596456 5.679436 2.381844 1.765145 0.000000 4.281783 6.072418 4.441247 5.075445 4.107963 5.133534 4.983281 6.380965 2.618263 5.104987 2.166587 4.716414 1.091780 3.487584 4.592850 4.365813 4.044939 4.139651 5.012621 4.342586 3.427499 2.989464 4.662460 6.035234 5.956184 4.243082 5.109254 7.205252 6.456415 6.733219 2.326337 5.795263 4.208524 5.642008 0.000000 4.114940 5.510764 2.990989 5.643096 4.512620 5.196577 5.786268 7.020251 3.183952 4.832213 2.148251 4.166834 1.096270 2.813047 3.496610 4.094468 3.479177 2.977574 5.193434 4.007836 3.458701 3.408684 5.015579 5.972930 6.653227 4.999925 6.196730 7.796822 7.337003 7.211142 3.393155 5.236133 3.025579 4.410038 1.771739 0.000000 5.214702 6.524435 4.682682 5.845770 4.549218 5.649009 6.160232 7.011061 3.227563 5.725670 2.155936 5.626913 1.096589 2.798889 5.077731 5.605841 5.131966 4.728941 6.508111 5.519338 4.653326 4.170875 4.748977 6.334002 7.170462 5.574706 6.334290 7.945063 7.131098 7.096869 3.460531 6.695980 4.403680 5.985568 1.776293 1.757905 0.000000 3.840136 3.791164 5.447068 3.968797 2.609213 3.017951 5.063915 4.853540 2.673076 3.350616 2.176348 4.643891 3.490900 1.090630 4.201966 5.604626 5.795529 5.040685 6.572969 6.978649 6.845388 6.939476 2.441384 3.152060 5.826569 4.919606 5.663963 5.666268 5.446058 4.516713 3.750956 5.348085 3.162344 4.788739 4.326027 3.779757 3.830224 0.000000 5.040769 5.415614 5.460884 5.216960 3.725625 4.582401 6.141257 6.106669 3.196707 4.892024 2.149440 5.678782 2.853303 1.096760 4.998249 6.329903 6.185842 5.381369 7.366057 7.091421 6.658592 6.502790 3.461964 4.841455 7.056193 5.874498 6.534539 7.045832 6.463870 5.803236 4.102643 6.552787 3.962379 5.658339 3.833796 3.251358 2.674008 1.773553 0.000000 4.013067 4.298264 3.955650 5.173539 3.846136 4.205738 5.928299 6.317389 3.247334 3.974851 2.145318 4.302729 2.745238 1.095980 3.374880 5.069606 4.864706 3.853379 6.294682 5.921282 5.796089 5.939737 3.984281 4.565144 6.704334 5.466545 6.553564 7.087762 6.877886 6.146524 4.122841 5.138395 2.327122 3.946419 3.764961 2.571572 3.050115 1.771916 1.755291 0.000000 3.331987 4.811741 5.500443 5.508496 5.965073 5.378428 4.542244 6.766050 5.646002 4.372758 6.190424 2.835337 6.379543 7.060907 4.195129 2.123130 3.274701 4.344828 1.095222 4.003347 4.915664 5.827151 7.038215 6.252389 4.322354 3.731991 5.250905 6.688546 7.279544 7.531487 5.267927 2.685130 4.978526 4.678313 6.036787 6.107709 7.469133 7.121135 8.092683 6.935136 0.000000 2.708044 4.722211 5.460092 4.299633 4.712228 4.507116 3.186231 5.615194 4.267244 3.878458 4.984919 2.890952 5.186693 6.089657 4.218786 2.121509 3.230830 4.317795 1.094426 3.922749 4.320341 4.942677 5.797057 5.519469 3.274635 2.236213 3.737842 5.726456 5.960972 6.443693 3.699241 3.268096 4.689565 5.026873 4.698051 5.171800 6.255591 6.211995 7.045050 6.188233 1.755612 0.000000 3.975976 5.917336 5.143392 6.021348 6.249277 6.094612 4.935181 7.375594 5.539902 5.255132 5.961319 3.527255 5.757147 7.063815 4.571555 2.152292 2.745874 4.158472 1.089858 2.846903 3.510819 4.354983 7.321495 7.100171 5.020186 3.944512 5.382363 7.498326 7.694176 8.179768 4.931450 3.858577 5.290063 5.268069 5.192670 5.495434 6.782608 7.372272 7.982164 6.957138 1.781878 1.774114 0.000000 5.043819 6.884968 3.989762 7.475383 7.293326 7.311629 6.634144 8.945417 6.258718 6.350808 6.210776 4.207283 5.541389 7.195769 4.545300 2.763438 2.147500 3.462816 2.900246 1.092665 2.098150 3.206825 8.281101 8.299945 6.934041 5.557525 7.071737 9.238370 9.275807 9.614106 5.760334 4.730094 5.310342 5.152124 5.062065 4.969329 6.411259 7.759630 7.990435 6.844577 3.583859 3.702253 2.232941 0.000000 5.450803 7.013125 2.738795 8.105231 7.630560 7.678321 7.548353 9.621555 6.502136 6.638294 6.091061 4.432212 5.255354 6.813885 4.153741 3.348565 2.130580 2.739563 4.131057 1.094968 2.092844 3.199339 8.510007 8.582746 7.963425 6.474015 8.070858 10.019500 10.029994 10.132143 6.231899 5.039816 4.860510 4.609511 5.048136 4.416477 5.978466 7.493310 7.515817 6.244874 4.784377 4.931660 3.783046 1.759066 0.000000 6.349459 8.371897 5.052118 7.618036 6.922860 7.788205 7.075647 8.956734 5.465403 7.482108 5.095279 6.281380 3.760319 6.279188 6.178612 5.270191 4.500380 5.061586 5.638727 3.733005 2.269667 1.065950 7.581867 8.776972 7.889265 6.159882 7.061599 9.660131 8.928577 9.479707 4.863680 7.276155 6.217761 7.118791 2.978916 3.706402 4.006261 7.192839 6.549693 6.260922 6.712590 5.654078 5.222504 4.232335 4.223396 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:-.6614,-1.06,-.3079;-1.7735,-1.5678,-2.195;3.314,.4975,-1.8432;-3.3126,-.1431,.9187;-2.6983,1.0503,.2551;-2.8857,-.27,-.5514;-2.5762,-.8872,2.0153;-4.8175,-.1273,1.1273;-1.3565,1.5818,.6257;-1.7499,-1.0313,-1.0919;-.5727,2.3232,-.1688;.5633,-1.6093,-.8707;.7716,2.8165,.2948;-.935,2.6884,-1.5828;1.1834,-.6895,-1.9265;1.5624,-1.6519,.2664;2.6446,-.8934,-.0024;2.4987,-.2533,-1.3157;1.2746,-2.4605,1.4778;3.8643,-.6653,.852;3.771,.579,1.6169;3.668,1.6075,2.2337;-3.4058,1.8024,-.0828;-3.7009,-.2559,-1.2637;-2.8907,-1.935,2.0355;-1.4962,-.8606,1.9012;-2.8286,-.4433,2.9835;-5.2122,-1.1475,1.1664;-5.0578,.3649,2.0752;-5.3319,.4089,.3261;-.9963,1.3409,1.6222;.3517,-2.6115,-1.2468;.561,.1831,-2.1298;1.3672,-1.1995,-2.8741;.9752,2.5411,1.3315;1.568,2.3986,-.3321;.8417,3.907,.2039;-1.8553,2.2127,-1.9235;-1.0512,3.7746,-1.6802;-.1271,2.402,-2.2658;1.0514,-3.4936,1.1909;.3804,-2.0743,1.9768;2.1,-2.4552,2.1894;4.0119,-1.5038,1.537;4.7472,-.6195,.206;3.5785,2.5188,2.7794; 0.4175635 0.2053755 0.1943690 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= 1.07D-06 NBF= 1074 NBsUse= 1072 1.00D-06 EigRej= 8.21D-07 NBFU= 1072 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= 1192 1192 1192 1192 1192 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391075737995 -964.447166172764 -0.056090434769 -964.447222401355 -0.000056228591 -964.447377382907 -0.000154981552 -964.447398236193 -0.000020853286 -964.447401872179 -0.000003635986 -964.447401991097 -0.000000118919 -964.447402017699 -0.000000026602 -964.447402018238 -0.000000000538 -964.447402018509 -0.000000000271 -964.447402018336 0.000000000172 -964.447402018575 -0.000000000238 -964.447402019 12 9.598743636636e+02 -6.017868452146e+03 2.206944766661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546817402 LenY= 7545361760 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. PT13903.600S 2024-10-11T06:12:43.000 -19.17320 -19.12275 -19.11650 -10.30873 -10.26687 -10.24438 -10.21162 -10.20150 -10.19560 -10.19296 -10.18556 -10.18473 -10.18313 -10.17673 -10.17286 -10.16819 -10.16633 -10.15654 -10.15483 -10.15328 -10.15264 -10.15185 -1.11299 -1.04924 -1.02235 -0.88296 -0.87211 -0.80494 -0.80353 -0.76145 -0.74572 -0.73256 -0.70835 -0.69377 -0.68568 -0.68227 -0.67484 -0.63578 -0.58608 -0.56147 -0.55583 -0.54416 -0.52451 -0.51515 -0.49928 -0.49452 -0.48008 -0.47243 -0.46890 -0.46432 -0.46358 -0.44935 -0.44085 -0.43434 -0.42830 -0.42164 -0.41980 -0.41441 -0.40781 -0.40541 -0.39611 -0.39368 -0.38692 -0.38406 -0.37969 -0.37710 -0.36429 -0.36394 -0.35899 -0.35317 -0.34236 -0.32740 -0.32045 -0.31058 -0.29582 -0.28857 -0.28372 -0.27817 -0.27130 -0.26588 -0.23068 -0.06455 -0.02089 0.00117 0.01012 0.01263 0.01456 0.01693 0.02311 0.02452 0.03184 0.03416 0.03497 0.04038 0.04307 0.04750 0.05032 0.05421 0.05589 0.05767 0.06102 0.06395 0.06552 0.07302 0.07861 0.08174 0.08491 0.08766 0.09060 0.09224 0.09749 0.09775 0.10195 0.10631 0.10741 0.11250 0.11376 0.11580 0.12207 0.12367 0.12941 0.13309 0.13653 0.13779 0.13989 0.14398 0.14524 0.15253 0.15414 0.15537 0.15750 0.16184 0.16377 0.16449 0.16916 0.17171 0.17377 0.17553 0.17784 0.18113 0.18521 0.18757 0.18958 0.19124 0.19234 0.19480 0.19875 0.20038 0.20342 0.20501 0.20735 0.20833 0.21080 0.21300 0.21526 0.21863 0.22085 0.22395 0.22735 0.22902 0.23070 0.23293 0.23559 0.23789 0.24143 0.24396 0.24614 0.25050 0.25235 0.25677 0.25787 0.25926 0.25944 0.26394 0.26897 0.27240 0.27438 0.27691 0.27908 0.28239 0.28784 0.28989 0.29181 0.29410 0.29922 0.30255 0.30521 0.30766 0.31126 0.31453 0.31963 0.32182 0.32351 0.32656 0.32996 0.33207 0.33575 0.34104 0.34298 0.34701 0.35212 0.35370 0.35543 0.36084 0.36442 0.36938 0.37449 0.37770 0.37985 0.38274 0.38511 0.38843 0.38917 0.39557 0.39891 0.40302 0.40432 0.40857 0.41031 0.41319 0.41521 0.42145 0.42358 0.42891 0.43158 0.43611 0.43922 0.44390 0.44543 0.44890 0.45254 0.45487 0.46089 0.46544 0.46669 0.47137 0.47734 0.48601 0.49062 0.49234 0.49786 0.50264 0.50545 0.50808 0.51076 0.51434 0.52010 0.52285 0.52302 0.53117 0.53266 0.53707 0.54484 0.54791 0.55369 0.55720 0.56001 0.56509 0.56617 0.57041 0.57268 0.57595 0.57837 0.58545 0.58667 0.59119 0.59821 0.60008 0.60163 0.60454 0.60720 0.60956 0.61171 0.61749 0.62047 0.62297 0.62562 0.62798 0.63242 0.63884 0.64001 0.64238 0.64672 0.64850 0.65189 0.65930 0.65953 0.66425 0.66763 0.67115 0.67348 0.67557 0.68601 0.68933 0.69072 0.69255 0.69727 0.70127 0.70671 0.70749 0.71171 0.71825 0.71885 0.72934 0.73089 0.73414 0.73697 0.74096 0.74606 0.74888 0.75692 0.76178 0.76878 0.77349 0.77814 0.78048 0.78677 0.79199 0.79709 0.80163 0.80331 0.80434 0.81239 0.81740 0.81900 0.82671 0.83016 0.83249 0.84452 0.84781 0.84864 0.85391 0.86081 0.86706 0.86910 0.87345 0.88283 0.88994 0.89138 0.89723 0.89897 0.90454 0.90520 0.91549 0.91895 0.92864 0.93335 0.93717 0.94825 0.95158 0.95752 0.95929 0.96258 0.97448 0.98332 0.98836 0.98911 0.99846 1.00382 1.00641 1.01559 1.02414 1.02457 1.03003 1.03220 1.03861 1.04154 1.04697 1.04995 1.05760 1.06426 1.07136 1.07905 1.08138 1.08746 1.09176 1.09759 1.10032 1.10593 1.10864 1.11260 1.11879 1.12267 1.12989 1.13299 1.13733 1.14092 1.14473 1.14734 1.15190 1.15745 1.16254 1.16756 1.17405 1.17643 1.17891 1.18349 1.18663 1.18772 1.19504 1.19793 1.20268 1.21341 1.22005 1.22128 1.22471 1.23054 1.23467 1.23808 1.24368 1.24991 1.25629 1.25850 1.26540 1.26985 1.27236 1.27403 1.28135 1.28724 1.28837 1.29683 1.30096 1.30850 1.31323 1.31618 1.31935 1.32033 1.32511 1.32871 1.33864 1.34192 1.34437 1.35242 1.35921 1.36106 1.36329 1.36686 1.37455 1.37498 1.38951 1.39140 1.39304 1.39596 1.40398 1.41041 1.41465 1.41670 1.42180 1.42882 1.43223 1.43824 1.44015 1.44111 1.44844 1.45675 1.45816 1.46280 1.46613 1.46913 1.47243 1.48207 1.48498 1.48636 1.49370 1.50094 1.50183 1.50480 1.51003 1.51580 1.52366 1.52847 1.53411 1.54265 1.54466 1.55131 1.55836 1.56117 1.56578 1.56679 1.57470 1.57892 1.58784 1.59210 1.59528 1.60326 1.60675 1.60960 1.61772 1.62038 1.62581 1.63571 1.63897 1.64798 1.65528 1.66055 1.66873 1.67237 1.68098 1.68627 1.69361 1.69597 1.70357 1.70841 1.71579 1.72690 1.73124 1.74225 1.74771 1.75224 1.75744 1.76358 1.76831 1.77387 1.78380 1.79501 1.80213 1.80687 1.82038 1.82272 1.82817 1.84112 1.84571 1.84841 1.85988 1.86084 1.86577 1.87572 1.87737 1.88916 1.90334 1.90639 1.91429 1.91639 1.92907 1.93172 1.93907 1.95052 1.95212 1.96038 1.97625 1.98801 1.99520 2.00782 2.01691 2.02349 2.02954 2.04303 2.05075 2.06169 2.06721 2.07966 2.08676 2.09499 2.10475 2.10863 2.12587 2.13240 2.14612 2.14919 2.15599 2.16643 2.17270 2.18202 2.18641 2.18826 2.21224 2.21751 2.22296 2.23603 2.24018 2.24346 2.25276 2.25707 2.26046 2.28390 2.29330 2.31005 2.31505 2.32123 2.33197 2.33579 2.34831 2.35639 2.37074 2.37833 2.38783 2.40449 2.42277 2.43360 2.44139 2.45684 2.46416 2.47159 2.48365 2.49459 2.50766 2.51805 2.53316 2.54117 2.55627 2.56495 2.59071 2.60172 2.61238 2.63721 2.64529 2.66507 2.68028 2.69929 2.71301 2.72011 2.73571 2.75610 2.76403 2.77185 2.78803 2.79495 2.80248 2.81524 2.81958 2.83408 2.84053 2.85837 2.85986 2.86892 2.87235 2.88176 2.89469 2.90409 2.90939 2.91575 2.92648 2.93451 2.93688 2.94153 2.94563 2.95047 2.95568 2.95943 2.96321 2.96581 2.98100 2.98716 2.99150 3.00150 3.00703 3.01357 3.02230 3.02760 3.03281 3.04174 3.04600 3.05146 3.05356 3.05808 3.06983 3.07339 3.08109 3.09003 3.09580 3.10029 3.10389 3.11869 3.11959 3.12430 3.13117 3.13904 3.14777 3.15334 3.16507 3.17057 3.17210 3.17723 3.18852 3.18952 3.19290 3.20065 3.20762 3.20956 3.21816 3.21967 3.23275 3.24369 3.24840 3.25637 3.25891 3.26935 3.27604 3.28038 3.28636 3.28820 3.29154 3.29627 3.30350 3.30880 3.31404 3.31895 3.32231 3.32723 3.33728 3.34167 3.35720 3.36178 3.36577 3.36740 3.37378 3.38155 3.38801 3.39378 3.39863 3.40609 3.41652 3.42559 3.43362 3.43836 3.44633 3.45559 3.45811 3.46358 3.47628 3.50151 3.50803 3.52326 3.52861 3.53216 3.55191 3.55997 3.56823 3.57492 3.58844 3.59864 3.60228 3.60449 3.61683 3.62199 3.64987 3.65499 3.65753 3.67622 3.68132 3.69000 3.69630 3.70757 3.70823 3.72537 3.73621 3.73856 3.74889 3.76362 3.77305 3.77392 3.78486 3.79357 3.79721 3.80707 3.81426 3.83240 3.83998 3.85287 3.85971 3.86411 3.87962 3.89211 3.90474 3.90956 3.91666 3.93264 3.93541 3.94812 3.95511 3.96764 3.98514 3.99093 4.00086 4.00760 4.01263 4.02501 4.03251 4.04367 4.06057 4.06406 4.07781 4.09045 4.10964 4.11403 4.12750 4.14344 4.14546 4.14870 4.15873 4.16978 4.20212 4.20869 4.23118 4.24938 4.25808 4.27492 4.28833 4.29991 4.30623 4.32493 4.33481 4.34566 4.35420 4.35796 4.36426 4.37442 4.37552 4.38007 4.38680 4.39633 4.39988 4.40517 4.40885 4.41356 4.41935 4.42395 4.42529 4.43910 4.44080 4.45032 4.45842 4.47450 4.48117 4.48987 4.49308 4.49928 4.50358 4.51603 4.52482 4.53847 4.54232 4.55023 4.55426 4.56505 4.57808 4.58205 4.58585 4.58950 4.60037 4.60682 4.61478 4.61970 4.62231 4.62884 4.63940 4.64689 4.65567 4.66585 4.67084 4.68585 4.69933 4.70695 4.71779 4.73245 4.74280 4.75419 4.75677 4.76841 4.80451 4.81136 4.82725 4.83449 4.85322 4.85405 4.86665 4.88303 4.88747 4.90511 4.93884 4.99254 5.00439 5.02333 5.03664 5.06644 5.07913 5.10658 5.10782 5.12011 5.15578 5.19372 5.22169 5.26262 5.34627 5.37481 5.38919 5.42775 5.43815 5.46248 5.48785 5.52097 5.53278 5.54843 5.55207 5.56101 5.56454 5.58710 5.60532 5.60952 5.63224 5.65245 5.68002 5.68809 5.71077 5.72430 5.75439 5.76374 5.77257 5.77761 5.79646 5.79899 5.81127 5.81766 5.82290 5.83062 5.83284 5.83661 5.83895 5.85727 5.86627 5.88002 5.89035 5.90896 5.92824 5.95544 6.01141 6.02745 6.04471 6.11952 6.13700 6.16496 6.30442 6.32306 6.39163 6.45916 6.64186 6.64500 6.72894 6.93297 7.02993 7.04996 7.12811 7.14180 7.14773 7.16452 7.18010 7.19301 7.22047 7.23227 7.23801 7.25393 7.27920 7.28917 7.29631 7.31005 7.31832 7.32530 7.32838 7.34998 7.36821 7.37156 7.37637 7.39954 7.40563 7.41051 7.41804 7.42968 7.44645 7.45469 7.45972 7.47757 7.49195 7.50394 7.51820 7.56250 7.57887 7.59583 7.61120 7.62653 7.63604 7.65009 7.65703 7.67061 7.68599 7.70029 7.71900 7.72037 7.72483 7.74476 7.78508 7.79296 7.81217 7.83347 7.85110 7.88549 7.89262 7.93232 7.94257 7.95305 7.99684 8.03200 8.04687 8.04865 8.06692 8.07948 8.08251 8.09327 8.11174 8.12344 8.12713 8.13203 8.14695 8.15420 8.18475 8.20680 8.25883 8.28109 8.29106 8.32569 8.39828 8.41090 8.42611 8.46003 8.50353 8.52685 8.55008 8.62508 8.64421 8.66423 8.72505 8.75601 8.77072 8.91896 9.04604 9.32923 14.40719 14.42774 14.45179 14.46083 14.52541 14.54060 14.62155 14.66947 14.68444 14.79788 14.80403 14.99167 15.06487 15.10767 15.25352 24.01459 24.24191 24.25410 24.34401 24.45947 24.46324 24.46855 24.52875 24.54309 24.56769 24.63931 24.65795 24.72116 24.77606 25.12057 25.15250 25.67620 25.75543 27.03584 50.28532 50.41939 50.49728 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 -0.126455 -0.830976 -0.890850 0.085337 0.123411 -0.228807 -0.565716 -0.287484 -0.854565 0.482947 0.598137 0.296743 -0.582979 -0.662157 -0.134524 -0.045881 0.542564 -0.103286 -0.535547 -0.473081 0.087770 -0.149567 0.148800 0.155792 0.154212 0.220267 0.151860 0.156572 0.158830 0.157856 0.159861 0.164113 0.262120 0.173077 0.147769 0.195568 0.162848 0.161647 0.162658 0.166302 0.185291 0.219771 0.156802 0.181411 0.188414 0.263127 -0.00000 -2.7908 -2.4655 5.5716 6.7014 -140.4928 -123.9886 -142.3359 -17.3392 2.8650 -5.2325 -4.8871 11.6172 -6.7301 -17.3392 2.8650 -5.2325 -105.9832 -14.5581 25.0779 25.8013 -36.0738 45.7255 -4.6583 9.0157 18.0817 30.9480 -5505.6765 -1922.1661 -1701.9927 -205.5342 72.3310 8.1507 -8.8767 -38.5678 8.3653 -1215.3116 -1288.8544 -591.0979 -2.6193 35.6270 -44.1955 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HUMERA APULGAR 2024-10-11T00:00:00.000 0 Single Point Prallethrin_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.447402 RMSD=1.827e-09 Dipole=-1.0600325,2.3910134,0.3328606 Quadrupole=-3.1364379,-2.0033857,5.1398236,5.7709162,11.9981976,6.6992031 PG=C01 [X(C19H24O3)] 0 -0.6671915456 0.0213749011 1.0800755487 0 -1.7880104155 -1.6325465651 2.111699374 0 3.2656208621 -1.9439132815 -0.0414762128 0 -3.322306643 0.9792704016 -0.1058914114 0 -2.7353166759 -0.0002617626 -1.0743184132 0 -2.9071679429 -0.4023566957 0.4214274724 0 -2.5626821938 2.2298965742 0.2908368561 0 -4.8252308778 1.19611413 -0.1581892771 0 -1.3996934731 0.1880403162 -1.7073603154 0 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