Gaussian 16 GINC-HAMILTON07 APULGAR Optimization metconazole_cis CONF50 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8797,2.9718,1.7152;-2.2307,-.7813,-1.8985;-1.0127,-2.7481,-.3196;-.7353,-3.1035,-1.5766;.8494,-3.8941,-.3181;-2.2469,-.5926,-.4962;-3.5331,.1613,-.0361;-1.0741,.3037,.0027;-3.1255,1.6173,-.2884;-1.6827,1.7124,.2043;-2.2064,-2.0083,.0727;.1542,.3216,-.9188;-3.7973,-.0377,1.4605;-4.7828,-.2366,-.8113;1.3311,.9958,-.2691;-.0361,-3.246,.4223;2.0956,.3158,.6771;1.6888,2.3032,-.5822;3.1824,.9138,1.294;2.7723,2.9222,.0262;.3951,-3.7866,-1.5545;3.5137,2.2181,.9596;-.7504,-.0853,.973;-3.7953,2.3204,.2102;-3.1813,1.8467,-1.3579;-1.1256,2.4785,-.3366;-1.6502,1.9964,1.2567;-3.0735,-2.5902,-.2455;-2.1859,-1.9988,1.1586;-.0853,.8391,-1.851;.4536,-.6912,-1.1951;-4.5688,.6601,1.79;-4.1652,-1.0412,1.6835;-2.9185,.1384,2.0837;-5.643,.3215,-.4363;-4.7029,-.0231,-1.8771;-5.0184,-1.2975,-.6977;-2.1982,.0656,-2.3583;-.0113,-3.1227,1.4937;1.8477,-.7078,.9342;1.1203,2.855,-1.3211;3.7673,.365,2.0201;3.0339,3.9392,-.2341;.8512,-4.1847,-2.4467;-1.3093,-2.7882,-2.3542; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600360/Gau-1856282.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600360/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_cis CONF50 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 -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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7335 1.415 0.9642 1.3354 1.4581 1.3237 1.321 1.0166 1.3237 1.3216 1.5603 1.5582 1.5263 1.5328 1.5327 1.5235 1.5477 1.5357 1.0944 1.5276 1.0916 1.0952 1.0908 1.0905 1.0916 1.0862 1.5039 1.0927 1.0917 1.0913 1.0918 1.0916 1.0918 1.0899 1.0927 1.3937 1.3912 1.0788 1.3853 1.0842 1.3883 1.0834 1.3866 1.0819 1.3844 1.0819 1.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.849 123.9393 105.9139 130.0977 107.4343 121.34 131.0251 104.6874 111.4752 112.6709 104.2063 104.3619 111.1126 113.218 101.0284 111.5465 113.5739 109.2652 112.485 108.7532 105.6229 114.6177 107.5827 112.4595 108.93 107.4365 104.9016 111.933 110.2544 113.0805 110.4877 106.2538 105.8263 111.9522 110.5475 111.48 110.8349 106.2823 113.0825 107.5444 104.9514 111.3875 111.4085 108.1222 111.8333 110.0093 111.1232 109.1323 108.0972 106.4726 109.4922 112.1459 113.4405 106.721 107.0681 107.6354 109.7543 112.7265 112.186 107.0656 106.9013 107.914 120.258 121.6916 118.0501 111.3593 122.0456 126.5923 121.4742 119.7504 118.7721 121.4056 119.815 118.7776 119.0798 120.2653 120.6529 119.1219 120.1552 120.7216 110.6013 122.6191 126.7796 119.4805 119.651 120.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 63.6289 -53.3204 -176.4453 -178.2559 6.3544 -0.5791 -175.9689 -65.4257 57.9746 172.9403 117.4954 -119.1043 -4.1385 0.363 -179.0764 177.8432 -1.5962 0.6094 -179.3831 175.3885 -4.604 0.0 179.4082 -0.3771 179.615 -83.11 160.8909 37.5643 38.7797 -77.2194 159.454 161.13 45.1309 -78.1957 99.7898 -24.5763 -143.9799 -21.3084 -145.6745 94.9219 -142.2674 93.3665 -26.0372 60.4492 -60.8041 178.3749 -179.3807 59.366 -61.455 -62.3184 176.4283 55.6074 -42.2094 -165.198 76.7543 75.4672 -47.5214 -165.5691 -163.6523 73.3591 -44.6885 168.2192 -73.5143 48.6924 57.3723 175.6388 -62.1546 -65.7555 52.511 174.7177 179.663 -61.096 60.974 -66.3523 52.8887 174.9588 54.8215 174.0625 -63.8675 -4.6711 -126.313 115.399 121.0359 -0.6061 -118.894 -119.9806 118.3774 0.0894 -169.7113 68.8454 -48.8127 69.6275 -51.8158 -169.4739 -50.2259 -171.6692 70.6727 29.5654 151.5107 -90.3165 151.811 -86.2436 31.9291 -89.2413 32.704 150.8768 78.3624 -101.4171 -159.6894 20.5311 -44.2774 135.9431 -179.809 0.8525 -0.0215 -179.3601 179.6661 -0.8304 -0.1182 179.3853 -0.0107 -179.5077 179.3342 -0.1628 0.2868 179.8724 -179.2217 0.3639 -179.4806 0.1834 0.0144 179.6784 179.3448 -0.3187 -0.2384 -179.9019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 652 A 630 A 993 652 2010.1711403262 45 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= 630 RedAO= T EigKep= 1.35D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 9.12D-07 NBFU= 627 Berny optimization. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00344 0.00356 0.00458 0.00481 0.00767 0.00926 0.01079 0.01396 0.01562 0.01645 0.01999 0.02033 0.02225 0.02232 0.02249 0.02257 0.02272 0.02278 0.02281 0.02304 0.02550 0.02680 0.02709 0.02767 0.03073 0.03976 0.04147 0.04443 0.04561 0.04750 0.04881 0.04965 0.05225 0.05293 0.05422 0.05470 0.05494 0.05681 0.05710 0.05769 0.06043 0.06579 0.06983 0.07227 0.07302 0.08171 0.09337 0.09708 0.09840 0.10041 0.11773 0.12838 0.13311 0.14103 0.15149 0.15643 0.15849 0.15973 0.15999 0.16000 0.16001 0.16002 0.16008 0.16021 0.16024 0.16205 0.16242 0.16693 0.17000 0.17876 0.19608 0.21182 0.21989 0.22227 0.23336 0.23509 0.23909 0.24646 0.24996 0.25384 0.25822 0.27486 0.28101 0.28607 0.28880 0.29210 0.29250 0.29891 0.30961 0.32081 0.33048 0.34225 0.34334 0.34463 0.34529 0.34602 0.34627 0.34654 0.34677 0.34722 0.34746 0.34782 0.34810 0.35003 0.35184 0.35431 0.35535 0.35612 0.35770 0.35778 0.36155 0.36241 0.38278 0.41036 0.43146 0.43272 0.45303 0.47081 0.47505 0.48000 0.48433 0.50802 0.51620 0.52560 0.54680 0.59498 0.61254 0.64045 -9.67442610e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34285 2.72879 1.82279 2.55846 2.78258 2.52032 2.51674 1.93098 2.52619 2.52031 2.96921 2.95283 2.89481 2.91710 2.91518 2.89272 2.94493 2.91602 2.06572 2.90868 2.06453 2.07106 2.06237 2.06293 2.06106 2.05277 2.85818 2.06557 2.06370 2.06602 2.06614 2.06495 2.06767 2.06249 2.06816 2.64641 2.64145 2.03853 2.63126 2.05069 2.63607 2.04966 2.62984 2.04666 2.62560 2.04667 2.03868 1.93207 2.14645 1.84923 2.28699 1.87208 2.07971 2.31322 1.82916 1.93640 1.95859 1.80753 1.82177 1.94594 1.99728 1.75906 1.94485 1.97629 1.91452 1.96267 1.90311 1.83823 2.00670 1.86237 1.97365 1.90053 1.87758 1.84155 1.94603 1.91363 1.97380 1.92749 1.86196 1.85286 1.94644 1.92182 1.94547 1.93723 1.86131 1.97210 1.86861 1.83548 1.92533 1.94875 1.90962 1.95620 1.90990 1.92929 1.91045 1.89101 1.86462 1.90427 1.94931 1.96971 1.87161 1.87673 1.88834 1.91195 1.95171 1.94967 1.88444 1.87630 1.88707 2.10122 2.11904 2.06277 1.94259 2.13040 2.21018 2.11913 2.09055 2.07349 2.11856 2.09000 2.07462 2.07348 2.10686 2.10284 2.07396 2.10499 2.10423 1.93145 2.13861 2.21312 2.08116 2.08359 2.11843 1.08696 -0.94346 -3.10650 -3.13151 0.18880 -0.02095 -2.98383 -1.05265 1.07053 3.10075 2.12851 -2.03149 -0.00128 0.01430 -3.12255 3.12137 -0.01547 0.02085 -3.11953 2.95018 -0.19021 -0.00186 3.13472 -0.01186 3.12846 -1.41342 2.83967 0.68663 0.69972 -1.33038 2.79977 2.86481 0.83472 -1.31832 1.66062 -0.52407 -2.60423 -0.43771 -2.62239 1.58063 -2.56941 1.52908 -0.55108 1.03430 -1.05660 3.09918 3.11748 1.02659 -1.10082 -1.10324 3.08905 0.96165 -0.70580 -2.85511 1.37004 1.34666 -0.80264 -2.86068 -2.81555 1.31833 -0.73971 2.96564 -1.25154 0.88055 1.03295 3.09896 -1.05213 -1.12339 0.94261 3.07471 -3.08779 -0.99933 1.11838 -1.10791 0.98055 3.09826 1.01955 3.10801 -1.05746 0.00092 -2.12126 2.09921 2.20607 0.08389 -1.97882 -1.99100 2.17000 0.10729 -3.04087 1.11958 -0.92935 1.13006 -0.99268 -3.04160 -0.96919 -3.09193 1.14233 0.44707 2.56987 -1.64118 2.57860 -1.58178 0.49035 -1.61952 0.50328 2.57541 1.31308 -1.80975 -2.84768 0.31268 -0.82040 2.33996 -3.11833 0.02792 0.00509 -3.13184 3.11718 -0.02685 -0.00605 3.13310 0.00079 -3.13798 3.13776 -0.00101 0.00110 -3.14131 -3.13808 0.00271 3.13898 -0.00599 -0.00542 3.13279 -3.13991 0.00507 0.00249 -3.13571 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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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0.00006 0.00006 0.00002 0.00003 0.00003 0.00016 0.00016 0.00015 0.00014 0.00015 0.00014 0.00015 0.00015 0.00014 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00007 -0.00009 -0.00010 -0.00004 -0.00005 0.00008 0.00012 0.00003 0.00006 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00005 -0.00005 0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00004 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00006 0.00001 -0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00007 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00013 0.00016 0.00011 -0.00011 -0.00021 -0.00004 -0.00014 0.00020 0.00021 0.00016 0.00010 0.00012 0.00006 0.00004 0.00002 0.00013 0.00010 0.00002 0.00003 0.00012 0.00013 -0.00003 -0.00000 0.00001 -0.00000 0.00006 0.00007 0.00007 -0.00000 0.00000 0.00001 0.00010 0.00010 0.00011 0.00005 0.00013 0.00009 0.00010 0.00018 0.00014 0.00004 0.00013 0.00008 0.00005 0.00002 0.00007 0.00001 -0.00002 0.00002 0.00008 0.00005 0.00010 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00011 -0.00013 -0.00013 -0.00011 -0.00012 -0.00012 -0.00013 -0.00015 -0.00014 -0.00008 -0.00007 -0.00008 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00016 -0.00017 -0.00017 -0.00023 -0.00024 -0.00024 -0.00019 -0.00021 -0.00020 -0.00001 -0.00000 -0.00000 0.00005 0.00006 0.00006 0.00002 0.00003 0.00003 0.00016 0.00016 0.00015 0.00014 0.00015 0.00014 0.00015 0.00015 0.00014 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00007 -0.00009 -0.00010 -0.00004 -0.00005 0.00008 0.00012 0.00003 0.00006 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00005 -0.00005 3.34291 2.72881 1.82278 2.55845 2.78257 2.52033 2.51672 1.93099 2.52618 2.52032 2.96918 2.95280 2.89480 2.91709 2.91519 2.89270 2.94493 2.91601 2.06573 2.90867 2.06453 2.07106 2.06237 2.06293 2.06107 2.05277 2.85819 2.06558 2.06370 2.06602 2.06615 2.06495 2.06768 2.06249 2.06816 2.64642 2.64145 2.03853 2.63127 2.05069 2.63608 2.04966 2.62984 2.04666 2.62559 2.04666 2.03868 1.93203 2.14645 1.84924 2.28698 1.87208 2.07968 2.31327 1.82917 1.93637 1.95854 1.80752 1.82179 1.94594 1.99735 1.75904 1.94486 1.97627 1.91451 1.96270 1.90311 1.83823 2.00667 1.86239 1.97360 1.90055 1.87762 1.84151 1.94604 1.91364 1.97381 1.92751 1.86195 1.85285 1.94644 1.92183 1.94549 1.93722 1.86130 1.97214 1.86862 1.83545 1.92531 1.94877 1.90958 1.95624 1.90987 1.92931 1.91044 1.89099 1.86462 1.90428 1.94930 1.96973 1.87159 1.87672 1.88834 1.91195 1.95172 1.94967 1.88444 1.87631 1.88707 2.10122 2.11904 2.06277 1.94258 2.13042 2.21018 2.11913 2.09055 2.07349 2.11857 2.08999 2.07462 2.07347 2.10686 2.10286 2.07395 2.10499 2.10425 1.93145 2.13862 2.21312 2.08114 2.08359 2.11846 1.08710 -0.94330 -3.10639 -3.13162 0.18858 -0.02099 -2.98397 -1.05245 1.07075 3.10091 2.12861 -2.03138 -0.00122 0.01434 -3.12253 3.12150 -0.01537 0.02087 -3.11950 2.95030 -0.19007 -0.00189 3.13472 -0.01185 3.12845 -1.41335 2.83974 0.68670 0.69972 -1.33037 2.79977 2.86491 0.83482 -1.31821 1.66067 -0.52394 -2.60414 -0.43761 -2.62221 1.58077 -2.56937 1.52921 -0.55100 1.03435 -1.05658 3.09925 3.11750 1.02657 -1.10079 -1.10315 3.08910 0.96174 -0.70589 -2.85519 1.36995 1.34659 -0.80271 -2.86075 -2.81562 1.31827 -0.73977 2.96552 -1.25167 0.88043 1.03284 3.09884 -1.05225 -1.12352 0.94247 3.07457 -3.08787 -0.99941 1.11830 -1.10800 0.98046 3.09817 1.01947 3.10793 -1.05755 0.00076 -2.12143 2.09904 2.20584 0.08365 -1.97906 -1.99120 2.16979 0.10708 -3.04088 1.11957 -0.92935 1.13012 -0.99262 -3.04154 -0.96917 -3.09190 1.14236 0.44723 2.57003 -1.64103 2.57875 -1.58164 0.49049 -1.61937 0.50343 2.57556 1.31310 -1.80978 -2.84767 0.31263 -0.82041 2.33989 -3.11842 0.02782 0.00506 -3.13189 3.11726 -0.02674 -0.00602 3.13316 0.00080 -3.13798 3.13778 -0.00099 0.00110 -3.14129 -3.13810 0.00269 3.13902 -0.00597 -0.00539 3.13281 -3.13995 0.00503 0.00244 -3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000950 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.671019e-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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.769 1.444 0.9646 1.3539 1.4725 1.3337 1.3318 1.0218 1.3368 1.3337 1.5712 1.5626 1.5319 1.5437 1.5426 1.5308 1.5584 1.5431 1.0931 1.5392 1.0925 1.096 1.0914 1.0917 1.0907 1.0863 1.5125 1.0931 1.0921 1.0933 1.0934 1.0927 1.0942 1.0914 1.0944 1.4004 1.3978 1.0787 1.3924 1.0852 1.3949 1.0846 1.3917 1.083 1.3894 1.083 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.6993 122.9824 105.9533 131.0347 107.2622 119.1588 132.5375 104.8031 110.9474 112.2187 103.564 104.3797 111.4939 114.4357 100.7865 111.4315 113.2329 109.6938 112.4528 109.0404 105.3228 114.9754 106.7058 113.0819 108.8921 107.5775 105.5128 111.4996 109.6427 113.0902 110.4373 106.6825 106.161 111.5226 110.112 111.4672 110.9951 106.645 112.9928 107.0636 105.1651 110.3131 111.6549 109.4133 112.0822 109.4292 110.5401 109.4606 108.347 106.8351 109.1065 111.6872 112.8561 107.2352 107.5285 108.1942 109.5465 111.8247 111.7081 107.9703 107.5042 108.1214 120.391 121.4123 118.1883 111.3025 122.0632 126.6337 121.4173 119.7798 118.8024 121.3847 119.7483 118.8669 118.8016 120.7144 120.4838 118.8293 120.607 120.5636 110.664 122.5333 126.8027 119.2415 119.381 121.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 62.2784 -54.0565 -177.9895 -179.4223 10.8172 -1.2006 -170.9611 -60.3123 61.337 177.6596 121.9546 -116.3961 -0.0734 0.8192 -178.9089 178.8416 -0.8865 1.1948 -178.7359 169.0326 -10.898 -0.1065 179.6063 -0.6795 179.2474 -80.983 162.7011 39.3409 40.0909 -76.225 160.4147 164.1418 47.8258 -75.5344 95.1464 -30.027 -149.2115 -25.0787 -150.2521 90.5634 -147.2166 87.61 -31.5745 59.261 -60.5387 177.5702 178.6187 58.8191 -63.0721 -63.2109 176.9894 55.0983 -40.4395 -163.5856 78.4973 77.1582 -45.9879 -163.905 -161.3189 75.5349 -42.3822 169.9184 -71.7081 50.452 59.1837 177.5573 -60.2826 -64.3657 54.0078 176.1679 -176.9174 -57.2575 64.0783 -63.4785 56.1813 177.5172 58.4161 178.0759 -60.5882 0.0528 -121.5393 120.2759 126.3985 4.8064 -113.3783 -114.0761 124.3318 6.1471 -174.2288 64.1471 -53.2476 64.7479 -56.8761 -174.2708 -55.5306 -177.1546 65.4507 25.6153 147.2428 -94.0329 147.7431 -90.6295 28.0949 -92.7915 28.836 147.5604 75.2339 -103.691 -163.1601 17.915 -47.0054 134.0697 -178.6673 1.5998 0.2917 -179.4412 178.6013 -1.5386 -0.3465 179.5136 0.0452 -179.7932 179.7807 -0.0578 0.0628 -179.9837 -179.7985 0.155 179.8505 -0.3433 -0.3107 179.4955 -179.9037 0.2904 0.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573903738 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.8797,2.9718,1.7152;-2.2307,-.7813,-1.8985;-1.0127,-2.7481,-.3196;-.7353,-3.1034,-1.5766;.8494,-3.8941,-.3181;-2.2469,-.5926,-.4962;-3.5331,.1613,-.0361;-1.0741,.3037,.0028;-3.1255,1.6173,-.2884;-1.6827,1.7124,.2043;-2.2064,-2.0083,.0727;.1542,.3216,-.9188;-3.7973,-.0377,1.4605;-4.7828,-.2366,-.8113;1.3311,.9958,-.2691;-.0361,-3.246,.4223;2.0956,.3158,.6771;1.6888,2.3032,-.5822;3.1824,.9138,1.294;2.7723,2.9222,.0262;.3951,-3.7866,-1.5545;3.5137,2.2181,.9596;-.7504,-.0853,.9731;-3.7953,2.3204,.2102;-3.1813,1.8467,-1.3579;-1.1256,2.4785,-.3366;-1.6502,1.9964,1.2567;-3.0735,-2.5902,-.2455;-2.1859,-1.9988,1.1586;-.0853,.8391,-1.8509;.4536,-.6912,-1.1951;-4.5688,.6601,1.79;-4.1652,-1.0412,1.6835;-2.9185,.1384,2.0837;-5.643,.3215,-.4363;-4.7029,-.0231,-1.8771;-5.0184,-1.2975,-.6977;-2.1982,.0656,-2.3583;-.0113,-3.1227,1.4937;1.8477,-.7078,.9342;1.1203,2.855,-1.3211;3.7673,.365,2.0201;3.0339,3.9392,-.2341;.8512,-4.1847,-2.4467;-1.3093,-2.7882,-2.3542; 0.000000 8.814871 0.000000 8.460366 2.800841 0.000000 8.903521 2.780715 1.335448 0.000000 8.216942 4.655542 2.186471 2.172593 0.000000 8.269461 1.414967 2.490062 3.123541 4.529707 0.000000 9.041056 2.460293 3.859713 4.567248 5.977614 1.560265 0.000000 6.745295 2.475793 3.069374 3.770672 4.628621 1.558154 2.463398 0.000000 8.362629 3.024235 4.849892 5.445929 6.795297 2.387236 1.532799 2.453312 0.000000 6.850857 3.307626 4.540847 5.221287 6.173904 2.474313 2.426403 1.547730 1.527629 0.000000 8.815449 2.321997 1.458053 2.466493 3.611963 1.526279 2.545490 2.575358 3.757713 3.759719 0.000000 6.024285 2.804234 3.338241 3.599321 4.314697 2.603756 3.794803 1.535651 3.582256 2.563141 3.461786 0.000000 9.187609 3.780136 4.274143 5.291345 6.294906 2.557382 1.532718 3.107594 2.499798 3.018659 2.887938 4.626433 0.000000 10.490014 2.826966 4.556612 5.018650 6.733610 2.580054 1.523471 3.835207 2.540979 3.800052 3.249350 4.969558 2.484269 0.000000 4.520499 4.301037 4.417310 4.773197 4.913837 3.921285 4.940683 2.517480 4.499763 3.133744 4.653518 1.503888 5.509935 6.260320 0.000000 8.031019 4.034508 1.323686 2.122488 1.323699 3.573771 4.904000 3.722083 5.805303 5.229216 2.522749 3.816126 5.051465 5.754079 4.510012 0.000000 3.985326 5.153078 4.476910 4.978435 4.501898 4.589062 5.675810 3.240684 5.466873 4.055826 4.926901 2.513199 5.955243 7.059233 1.393652 4.158816 0.000000 3.988324 5.158432 5.734372 6.008112 6.259498 4.887055 5.670458 3.460354 4.871864 3.512109 5.847314 2.528872 6.304748 6.955916 1.391156 5.897308 2.387673 0.000000 2.700676 6.508961 5.797566 6.302919 5.581889 5.911968 6.887156 4.489681 6.541347 5.049203 6.250542 3.797006 7.046194 8.318619 2.424358 5.331243 1.385341 2.771527 0.000000 2.701126 6.515398 6.826274 7.154073 7.090694 6.149761 6.883628 4.653179 6.048713 4.619820 7.007122 3.809295 7.346966 8.231584 2.423915 6.788993 2.770294 1.388265 2.410182 0.000000 8.745161 4.005647 2.141378 1.320979 1.321594 4.278038 5.772558 4.616722 6.572659 6.135934 3.546497 4.164098 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7.958921 6.572549 5.519368 4.790809 8.213195 7.970660 6.550549 9.678018 9.335467 9.383038 7.513240 5.656559 2.468487 4.954442 0.000000 2.873266 7.222899 7.891993 8.038043 8.268404 6.986077 7.618961 5.535880 6.609314 5.246215 8.001692 4.695640 8.162793 8.907468 3.416068 8.043258 3.869170 2.158081 3.405607 1.083050 8.242374 2.152632 5.777634 7.061067 6.685802 4.426614 5.260420 8.979248 8.147290 4.705912 5.406186 8.632427 9.022034 7.513796 9.413056 8.836345 9.657096 6.786547 8.213439 4.954260 2.470081 4.297754 0.000000 9.458777 4.545346 3.194289 2.117290 2.160199 5.106900 6.616348 5.443524 7.305982 6.882013 4.548417 4.688613 7.403174 7.035410 5.636209 3.168389 5.885450 6.661388 7.057762 7.725210 1.078822 7.883127 5.671447 8.378210 7.256789 7.106429 7.620959 4.810662 5.238142 4.814501 3.666933 8.452948 7.270357 7.392393 8.128652 6.813819 6.800739 5.141125 4.193066 5.398311 6.823625 7.491345 8.579154 0.000000 9.388538 2.060440 2.055537 1.021833 3.191447 2.895800 4.251510 3.735189 5.010570 4.976609 2.682701 3.511169 5.277553 4.488059 4.925976 3.101887 5.574936 5.908784 6.940767 7.216548 2.158225 7.644001 4.260210 6.063498 4.885590 5.328047 5.849179 2.789098 3.692866 3.453114 2.890656 6.238484 5.240340 5.518889 5.579680 4.202701 4.350390 2.777035 4.084493 5.217019 5.837947 7.586028 8.027911 2.612252 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.186,.4585;2.5417,-.2546,-1.419;2.3185,1.8576,.4067;2.4863,2.3849,-.829;1.4753,3.8948,.3974;2.1602,-.5971,-.0691;2.7161,-2.0116,.33;.6116,-.7292,.0919;1.6647,-2.9311,-.3273;.3078,-2.2481,-.0792;2.7927,.5133,.7757;-.2201,.1641,-.8522;2.6992,-2.2128,1.8594;4.1307,-2.2739,-.1927;-1.6999,.0901,-.5479;1.7128,2.8012,1.1287;-2.227,.7482,.5702;-2.573,-.6477,-1.3523;-3.581,.6719,.8858;-3.9328,-.7391,-1.0548;1.9561,3.6064,-.8127;-4.4193,-.0779,.0662;.376,-.4346,1.1179;1.7134,-3.9459,.0743;1.8634,-3.0083,-1.4023;-.386,-2.4274,-.9024;-.1681,-2.6396,.8218;3.8765,.5114,.6533;2.548,.4047,1.8285;-.0456,-.1395,-1.8876;.0959,1.2063,-.7707;2.9193,-3.2597,2.085;3.4628,-1.6072,2.355;1.7315,-1.9759,2.308;4.4358,-3.291,.0713;4.1867,-2.1766,-1.2783;4.8592,-1.5867,.2487;2.1649,-.8805,-2.0489;1.4691,2.6576,2.1697;-1.574,1.3358,1.2073;-2.1931,-1.161,-2.2291;-3.9772,1.1882,1.7515;-4.598,-1.3146,-1.6867;1.9379,4.2427,-1.6838;2.8082,1.7815,-1.5883; 0.3829821 0.1472002 0.1186301 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= 645 644 644 645 645 MxSgAt= 45 MxSgA2= 45. 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 1 5.31456471e+00 1.90539987e+00 -6.03017594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 7 7 7 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 0.011911567 0.006817829 0.006774884 0.000632251 -0.002803979 -0.013660128 -0.007731041 0.005103578 0.006573542 -0.006450790 0.000787544 -0.015004106 0.013176889 -0.006323570 0.004205454 -0.000369834 -0.000570029 0.010103095 -0.003857984 0.000543271 0.000120301 0.003280066 -0.000070696 0.002788069 -0.002204839 0.005088740 -0.001656980 0.002183852 0.005634058 0.001242693 -0.005621434 -0.001071502 0.004288578 0.001699983 -0.001976057 -0.002806381 -0.001341985 -0.000999025 0.006297533 -0.004267083 -0.001199011 -0.002393620 -0.000280721 -0.000888842 -0.001720998 0.001309765 0.001018838 0.015806259 -0.001246774 -0.004720178 0.001280527 -0.002493928 0.002790938 -0.003326040 0.002254003 -0.003582089 0.003417677 0.000395269 0.004798069 -0.002184858 0.007378595 -0.006454903 -0.012421478 -0.006155255 -0.003142713 -0.002946626 -0.000324559 -0.000315374 -0.000816088 -0.000749688 0.000258783 0.000598171 0.000173477 -0.000849424 -0.001271262 0.000589048 0.000029139 -0.000278755 -0.000103328 -0.000110483 0.001014893 0.000328634 0.000962400 -0.001769115 0.000393068 0.000612552 0.000084953 -0.001180963 -0.000141725 -0.000524090 -0.001092975 -0.001269034 0.000114801 -0.001079876 0.001216745 -0.000052694 -0.000412059 -0.001371370 -0.000374691 0.000965656 0.000278930 -0.000062925 -0.001003206 0.001315743 0.001155857 0.001855329 -0.000029196 -0.001328235 0.000632921 -0.001743353 0.000359540 -0.000598189 -0.000150641 -0.000688022 -0.000124148 0.000088983 -0.000097739 -0.000262386 -0.000880134 0.000134828 -0.000612292 0.000403034 -0.000603973 0.001002498 -0.000058217 0.000710546 0.000813999 0.000852718 0.000174458 0.000092024 -0.000086034 -0.000584209 -0.001503557 0.002205684 -0.000673645 0.015806259 0.003959780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.51088011338 -1361.51088493511 -0.000004821730 -1361.51088496823 -0.000000033116 -1361.51088497727 -0.000000009041 -1361.51088497916 -0.000000001889 -1361.51088497935 -0.000000000195 -1361.51088497938 -0.000000000030 -1361.51088497937 0.000000000009 -1361.51088497923 0.000000000146 -1361.51088497924 -0.000000000015 -1361.51088498 10 1.356319833786e+03 -7.155918758463e+03 2.442789049923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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) PT128014.900S 2024-12-23T23:10:54.000 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 Cl O N N N 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 0.354509 -0.274303 0.271849 -0.146690 -0.117508 0.505884 0.313784 0.015217 -0.526848 -0.580130 -0.586219 -0.624279 -0.689206 -0.436336 0.747485 -0.161022 -0.652664 -0.341525 -0.422532 -0.680751 0.095564 0.436015 0.193885 0.175520 0.165027 0.164043 0.182910 0.253040 0.230950 0.162701 0.167539 0.168854 0.159492 0.173714 0.161916 0.164038 0.156161 0.290804 0.232064 0.169647 0.151144 0.171895 0.175821 0.217454 0.411087 1.00000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29996 -10.25914 -10.25322 -10.24505 -10.19676 -10.19631 -10.19401 -10.19336 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23142 -1.17060 -1.05672 -0.97696 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76778 -0.75676 -0.71837 -0.71563 -0.69580 -0.69251 -0.68465 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55461 -0.54095 -0.52359 -0.51989 -0.50974 -0.49133 -0.48965 -0.48521 -0.47300 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42538 -0.41739 -0.40474 -0.39696 -0.39288 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 -0.29636 -0.27511 -0.25310 -0.07632 -0.03371 -0.02980 -0.02012 -0.01358 0.00165 0.00257 0.00401 0.00470 0.01704 0.02254 0.02410 0.02593 0.03130 0.03489 0.03951 0.04273 0.04526 0.04964 0.05210 0.05584 0.05755 0.06093 0.06551 0.06808 0.06947 0.07351 0.07849 0.07989 0.08758 0.09210 0.09450 0.09907 0.10128 0.10411 0.10829 0.11345 0.11441 0.11591 0.11789 0.12179 0.12446 0.12602 0.12677 0.12926 0.13430 0.13714 0.13832 0.14202 0.14361 0.14745 0.14976 0.15732 0.15899 0.16094 0.16243 0.16576 0.16884 0.16995 0.17331 0.17704 0.17783 0.18126 0.18222 0.18632 0.19014 0.19083 0.19387 0.19591 0.19874 0.20368 0.20492 0.20800 0.21187 0.21267 0.21597 0.21777 0.22055 0.22194 0.22290 0.22728 0.22908 0.23099 0.23566 0.23867 0.24225 0.24308 0.24534 0.24693 0.24783 0.24992 0.25434 0.25903 0.26014 0.26191 0.26924 0.27075 0.27416 0.27857 0.28227 0.28603 0.28973 0.29131 0.29545 0.29650 0.29943 0.30172 0.30564 0.30903 0.31556 0.31588 0.32208 0.32323 0.32962 0.33139 0.33259 0.33525 0.34489 0.34919 0.35663 0.35949 0.36433 0.37134 0.37434 0.38471 0.39092 0.39595 0.40124 0.40583 0.41115 0.41661 0.42009 0.42333 0.42940 0.43648 0.44562 0.44972 0.45682 0.45928 0.47592 0.47861 0.48804 0.49939 0.50571 0.51306 0.52196 0.52666 0.52965 0.53323 0.53622 0.54451 0.54697 0.55494 0.56185 0.56891 0.57199 0.57778 0.58564 0.58781 0.59396 0.59773 0.60609 0.61361 0.61771 0.62432 0.62907 0.63423 0.63739 0.64328 0.64827 0.65335 0.65675 0.66259 0.66375 0.67116 0.67274 0.67526 0.68153 0.68483 0.69405 0.69811 0.69832 0.70353 0.70599 0.71152 0.71685 0.72032 0.72292 0.72887 0.73287 0.74295 0.74478 0.74824 0.75028 0.75625 0.76228 0.77151 0.77553 0.78213 0.78349 0.78707 0.79715 0.80258 0.81259 0.81670 0.82481 0.83515 0.83957 0.84166 0.85196 0.85515 0.85738 0.85902 0.86491 0.87308 0.87561 0.88603 0.88898 0.90352 0.90803 0.91251 0.92345 0.93117 0.93429 0.94171 0.95210 0.96227 0.96681 0.97086 0.98385 1.00193 1.00691 1.01261 1.01921 1.02228 1.03325 1.04973 1.06759 1.07294 1.08790 1.08914 1.09868 1.10859 1.11513 1.12964 1.13583 1.14595 1.15618 1.16900 1.17212 1.17820 1.18669 1.20241 1.21052 1.22580 1.24110 1.25863 1.27495 1.28290 1.28901 1.30125 1.30323 1.31324 1.31814 1.33167 1.34026 1.35193 1.36013 1.37204 1.38977 1.40727 1.41731 1.43579 1.45080 1.45518 1.46093 1.46707 1.48130 1.49582 1.49915 1.50507 1.51632 1.51688 1.52778 1.53845 1.55293 1.55981 1.56084 1.56589 1.57312 1.58598 1.59073 1.59929 1.60077 1.61067 1.61288 1.61449 1.62582 1.63309 1.63846 1.64695 1.66017 1.66150 1.67087 1.67232 1.68413 1.69140 1.69841 1.70155 1.70750 1.71370 1.72006 1.72389 1.73275 1.74016 1.75102 1.75531 1.75909 1.77288 1.77472 1.78069 1.78858 1.79173 1.79989 1.81323 1.82194 1.82799 1.84347 1.85406 1.85719 1.87243 1.88370 1.89038 1.90002 1.90684 1.91095 1.91527 1.92278 1.93327 1.94527 1.94930 1.95797 1.96442 1.97951 1.98815 1.99845 2.01762 2.01773 2.03085 2.04139 2.05914 2.06670 2.06906 2.07572 2.08678 2.09332 2.10306 2.11996 2.12462 2.13086 2.14571 2.15542 2.17798 2.19254 2.20118 2.21417 2.22373 2.23806 2.25015 2.27055 2.27228 2.27571 2.28219 2.29088 2.29925 2.30419 2.32018 2.33298 2.34180 2.36081 2.37010 2.39493 2.40343 2.41297 2.41965 2.42865 2.43385 2.43914 2.45630 2.46068 2.47361 2.48398 2.49657 2.50999 2.53108 2.53180 2.53308 2.53875 2.55453 2.56672 2.57029 2.57717 2.58944 2.61098 2.61857 2.62067 2.62438 2.63526 2.63866 2.64328 2.65156 2.65723 2.67452 2.67604 2.68808 2.68976 2.70158 2.70934 2.72542 2.74213 2.75264 2.75893 2.76633 2.76948 2.77820 2.79058 2.80494 2.81068 2.81713 2.81920 2.83004 2.84486 2.85641 2.85940 2.86607 2.87352 2.89583 2.89896 2.90588 2.91448 2.92694 2.93614 2.94781 2.94817 2.95830 2.98196 3.00465 3.01185 3.02697 3.04410 3.06320 3.07825 3.09062 3.10480 3.11722 3.12545 3.13172 3.14633 3.16397 3.18508 3.20465 3.22707 3.24677 3.25405 3.26289 3.28945 3.31814 3.32982 3.36312 3.38982 3.41243 3.45694 3.49090 3.50003 3.50227 3.59958 3.60108 3.66549 3.67319 3.68027 3.69655 3.73670 3.77717 3.78284 3.79869 3.80591 3.81168 3.83112 3.84487 3.84876 3.86914 3.88880 3.89800 3.93723 3.96686 3.99014 4.04038 4.09654 4.12310 4.14742 4.15199 4.18240 4.24592 4.29509 4.33855 4.34228 4.38883 4.41859 4.45258 4.74117 4.82346 4.83405 5.11702 5.21638 5.42890 5.47255 5.67400 9.77107 23.56147 23.75078 23.80400 23.83442 23.88368 23.89581 23.90869 23.91811 23.93190 23.95627 23.96014 23.98074 23.99552 24.00391 24.06428 24.08957 24.16879 25.82556 26.11555 26.57290 35.44419 35.48871 35.63478 49.98381 215.76268 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 Cl O N N N 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 0.340816 -0.289428 0.234666 -0.124257 -0.144964 0.652871 0.287384 -0.015593 -0.550604 -0.583477 -0.627373 -0.524026 -0.686244 -0.446559 0.619739 -0.078859 -0.756744 -0.359088 -0.712716 -0.570910 0.056751 0.761142 0.195132 0.177570 0.166739 0.170452 0.182785 0.255804 0.229744 0.157267 0.170478 0.169319 0.159434 0.173371 0.163144 0.165667 0.156033 0.292594 0.231003 0.162806 0.153410 0.178709 0.177694 0.221937 0.406378 1.00000 5.42726349e+00 1.60453753e+00 -5.51428656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.7947 4.0783 -1.4016 14.4531 -129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841 -7.2307 2.3409 4.8898 14.0312 1.0770 -1.4841 205.2176 14.4132 -15.1443 63.4678 36.0022 -11.2439 30.5078 27.6147 -40.6542 -31.4973 -8613.2177 -2997.6436 -754.3841 151.4200 56.3990 110.4931 -198.3195 -47.3798 31.5002 -1725.1780 -1396.9013 -522.4067 12.4878 -82.1317 72.3232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.510885 7.48E-10 4.71E-6 -12.414045,8.5974983,3.8165467,1.2837222,-2.6227461,1.8526024 C01 [X(C17H23Cl1N3O1)] -3.5431969 -4.0141437 -1.9147349 0.000009537 -0.000002570 0.000009248 0.000002722 0.000003042 -0.000007022 -0.000007984 0.000001638 -0.000002945 0.000007665 -0.000007604 -0.000002279 -0.000003511 0.000001827 0.000009785 -0.000000828 0.000005212 0.000013568 -0.000001134 0.000001407 -0.000007772 -0.000002870 -0.000003555 -0.000007466 0.000005929 0.000001482 -0.000003009 0.000001217 -0.000001820 -0.000002817 0.000004475 0.000008395 -0.000009145 -0.000005732 -0.000001385 0.000000788 -0.000000112 0.000008037 -0.000003717 0.000006549 0.000004047 -0.000000999 0.000002787 -0.000001165 0.000002421 -0.000004972 -0.000012348 0.000007567 0.000000864 -0.000004360 0.000001395 0.000003438 -0.000005639 0.000002096 0.000004082 -0.000002749 0.000005678 0.000010215 -0.000002991 0.000007128 -0.000009940 0.000002840 -0.000002218 -0.000011630 -0.000010660 -0.000004080 -0.000003744 -0.000001289 0.000000771 0.000001045 0.000003462 -0.000003651 0.000003080 0.000002806 -0.000003962 0.000003609 0.000000476 -0.000000059 0.000001365 0.000002148 -0.000000390 -0.000005701 0.000001587 -0.000000740 -0.000003584 -0.000002226 -0.000001674 0.000000996 -0.000000449 -0.000001761 0.000004092 0.000003465 0.000000284 -0.000001353 0.000004450 -0.000003219 -0.000004967 0.000002251 -0.000003678 -0.000002332 0.000002606 -0.000001513 0.000000365 0.000006506 -0.000004964 0.000001405 0.000004530 -0.000004820 0.000001632 0.000003851 -0.000004096 0.000004821 0.000002406 0.000003730 -0.000005851 -0.000001598 0.000000682 -0.000002774 -0.000002320 0.000004263 0.000003996 -0.000002296 0.000002863 -0.000003128 -0.000005578 0.000005257 0.000003482 -0.000005570 0.000004338 -0.000000688 -0.000001782 0.000003159 -0.000006532 0.000001482 0.000002975 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7947,3.2583,1.7413;-2.2372,-.7672,-1.9006;-1.0603,-2.8155,-.3961;-.7862,-3.0417,-1.7025;.7667,-4.0432,-.5228;-2.2435,-.6082,-.4654;-3.5258,.1664,.0084;-1.0523,.2694,.0371;-3.1023,1.6243,-.2707;-1.6263,1.7133,.1569;-2.2333,-2.0486,.0558;.2225,.1952,-.8292;-3.7727,-.0231,1.5193;-4.7896,-.2322,-.758;1.375,.9551,-.2113;-.1071,-3.4445,.2927;2.0663,.4252,.8852;1.7663,2.2062,-.6966;3.1125,1.1188,1.4878;2.8106,2.9196,-.1081;.3276,-3.7702,-1.7522;3.4698,2.3651,.9821;-.7944,-.0929,1.0357;-3.7441,2.3353,.2548;-3.2044,1.8393,-1.3405;-1.0719,2.4175,-.4657;-1.5378,2.0683,1.1854;-3.1183,-2.5832,-.2916;-2.194,-2.0821,1.1408;.011,.5989,-1.8227;.5309,-.8431,-.9689;-4.5569,.6666,1.8431;-4.1166,-1.0353,1.7487;-2.8852,.1808,2.1233;-5.6312,.3796,-.4195;-4.676,-.0832,-1.8332;-5.054,-1.2801,-.5855;-2.2112,.0918,-2.3387;-.0868,-3.4469,1.3713;1.79,-.5482,1.2773;1.2534,2.637,-1.5497;3.6416,.6967,2.3333;3.1032,3.8882,-.4943;.7802,-4.0753,-2.6828;-1.3126,-2.5347,-2.4166; Gaussian 16 GINC-HAMILTON07 APULGAR Optimization metconazole_cis CONF50 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7947,3.2583,1.7413;-2.2372,-.7672,-1.9006;-1.0603,-2.8155,-.3961;-.7862,-3.0417,-1.7025;.7667,-4.0432,-.5228;-2.2435,-.6082,-.4654;-3.5258,.1664,.0084;-1.0523,.2694,.0371;-3.1023,1.6243,-.2707;-1.6263,1.7133,.1569;-2.2333,-2.0486,.0558;.2225,.1952,-.8292;-3.7727,-.0231,1.5193;-4.7896,-.2322,-.758;1.375,.9551,-.2113;-.1071,-3.4445,.2927;2.0663,.4252,.8852;1.7663,2.2062,-.6966;3.1125,1.1188,1.4878;2.8106,2.9196,-.1081;.3276,-3.7702,-1.7522;3.4698,2.3651,.9821;-.7944,-.0929,1.0357;-3.7441,2.3353,.2548;-3.2044,1.8393,-1.3405;-1.0719,2.4175,-.4657;-1.5378,2.0683,1.1854;-3.1183,-2.5832,-.2916;-2.194,-2.0821,1.1408;.011,.5989,-1.8227;.5309,-.8431,-.9689;-4.5569,.6666,1.8431;-4.1166,-1.0353,1.7487;-2.8852,.1808,2.1233;-5.6312,.3796,-.4195;-4.676,-.0833,-1.8332;-5.054,-1.2801,-.5855;-2.2112,.0918,-2.3387;-.0868,-3.4469,1.3713;1.79,-.5482,1.2773;1.2534,2.637,-1.5497;3.6416,.6967,2.3333;3.1032,3.8882,-.4943;.7802,-4.0753,-2.6828;-1.3126,-2.5347,-2.4166; Optimization metconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.769 1.444 0.9646 1.3539 1.4725 1.3337 1.3318 1.0218 1.3368 1.3337 1.5712 1.5626 1.5319 1.5437 1.5426 1.5308 1.5584 1.5431 1.0931 1.5392 1.0925 1.096 1.0914 1.0917 1.0907 1.0863 1.5125 1.0931 1.0921 1.0933 1.0934 1.0927 1.0942 1.0914 1.0944 1.4004 1.3978 1.0787 1.3924 1.0852 1.3949 1.0846 1.3917 1.083 1.3894 1.083 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.6993 122.9824 105.9533 131.0347 107.2622 119.1588 132.5375 104.8031 110.9474 112.2187 103.564 104.3797 111.4939 114.4357 100.7865 111.4315 113.2329 109.6938 112.4528 109.0404 105.3228 114.9754 106.7058 113.0819 108.8921 107.5775 105.5128 111.4996 109.6427 113.0902 110.4373 106.6825 106.161 111.5226 110.112 111.4672 110.9951 106.645 112.9928 107.0636 105.1651 110.3131 111.6549 109.4133 112.0822 109.4292 110.5401 109.4606 108.347 106.8351 109.1065 111.6872 112.8561 107.2352 107.5285 108.1942 109.5465 111.8247 111.7081 107.9703 107.5042 108.1214 120.391 121.4123 118.1883 111.3025 122.0632 126.6337 121.4173 119.7798 118.8024 121.3847 119.7483 118.8669 118.8016 120.7144 120.4838 118.8293 120.607 120.5636 110.664 122.5333 126.8027 119.2415 119.381 121.3773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 62.2784 -54.0565 -177.9895 -179.4223 10.8172 -1.2006 -170.9611 -60.3123 61.337 177.6596 121.9546 -116.3961 -0.0734 0.8192 -178.9089 178.8416 -0.8865 1.1948 -178.7359 169.0326 -10.898 -0.1065 179.6063 -0.6795 179.2474 -80.983 162.7011 39.3409 40.0909 -76.225 160.4147 164.1418 47.8258 -75.5344 95.1464 -30.027 -149.2115 -25.0787 -150.2521 90.5634 -147.2166 87.61 -31.5745 59.261 -60.5387 177.5702 178.6187 58.8191 -63.0721 -63.2109 176.9894 55.0983 -40.4395 -163.5856 78.4973 77.1582 -45.9879 -163.905 -161.3189 75.5349 -42.3822 169.9184 -71.7081 50.452 59.1837 177.5573 -60.2826 -64.3657 54.0078 176.1679 -176.9174 -57.2575 64.0783 -63.4785 56.1813 177.5172 58.4161 178.0759 -60.5882 0.0528 -121.5393 120.2759 126.3985 4.8064 -113.3783 -114.0761 124.3318 6.1471 -174.2288 64.1471 -53.2476 64.7479 -56.8761 -174.2708 -55.5306 -177.1546 65.4507 25.6153 147.2428 -94.0329 147.7431 -90.6295 28.0949 -92.7915 28.836 147.5604 75.2339 -103.691 -163.1601 17.915 -47.0054 134.0697 -178.6673 1.5998 0.2917 -179.4412 178.6013 -1.5386 -0.3465 179.5136 0.0452 -179.7932 179.7807 -0.0578 0.0628 -179.9837 -179.7985 0.155 179.8505 -0.3433 -0.3107 179.4955 -179.9037 0.2904 0.1428 -179.6631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00238 0.00286 0.00392 0.00439 0.00483 0.00529 0.00727 0.00794 0.01090 0.01459 0.01538 0.01722 0.01757 0.02062 0.02091 0.02236 0.02352 0.02505 0.02582 0.02598 0.02863 0.02878 0.02915 0.03852 0.04014 0.04097 0.04160 0.04271 0.04343 0.04379 0.04486 0.04588 0.04611 0.04704 0.04834 0.04945 0.04970 0.05087 0.05244 0.05674 0.06010 0.06375 0.06428 0.06849 0.07200 0.07458 0.08132 0.08457 0.09149 0.09576 0.10109 0.10887 0.11202 0.11497 0.11666 0.11761 0.11867 0.12174 0.12348 0.12551 0.12620 0.13309 0.14670 0.14848 0.15159 0.15205 0.15393 0.16177 0.17328 0.17838 0.17991 0.18638 0.18901 0.19294 0.19511 0.20370 0.20793 0.21536 0.22695 0.24243 0.24794 0.24955 0.25562 0.25956 0.26167 0.26414 0.27029 0.28009 0.28517 0.29352 0.31189 0.31389 0.32161 0.32466 0.32910 0.33007 0.33134 0.33227 0.33347 0.33412 0.33556 0.33597 0.34037 0.34195 0.34267 0.34356 0.34782 0.35159 0.35422 0.35711 0.35836 0.35936 0.36063 0.37390 0.37501 0.38825 0.40741 0.41477 0.41789 0.43344 0.46189 0.46287 0.47325 0.49949 0.50248 0.52508 0.56700 0.58905 Angle between quadratic step and forces= 73.08 degrees. 1 2 0.00019441 0.00000002 0.00000001 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34285 2.72879 1.82279 2.55846 2.78258 2.52032 2.51674 1.93098 2.52619 2.52031 2.96921 2.95283 2.89481 2.91710 2.91518 2.89272 2.94493 2.91602 2.06572 2.90868 2.06453 2.07106 2.06237 2.06293 2.06106 2.05277 2.85818 2.06557 2.06370 2.06602 2.06614 2.06495 2.06767 2.06249 2.06816 2.64641 2.64145 2.03853 2.63126 2.05069 2.63607 2.04966 2.62984 2.04666 2.62560 2.04667 2.03868 1.93207 2.14645 1.84923 2.28699 1.87208 2.07971 2.31322 1.82916 1.93640 1.95859 1.80753 1.82177 1.94594 1.99728 1.75906 1.94485 1.97629 1.91452 1.96267 1.90311 1.83823 2.00670 1.86237 1.97365 1.90053 1.87758 1.84155 1.94603 1.91363 1.97380 1.92749 1.86196 1.85286 1.94644 1.92182 1.94547 1.93723 1.86131 1.97210 1.86861 1.83548 1.92533 1.94875 1.90962 1.95620 1.90990 1.92929 1.91045 1.89101 1.86462 1.90427 1.94931 1.96971 1.87161 1.87673 1.88834 1.91195 1.95171 1.94967 1.88444 1.87630 1.88707 2.10122 2.11904 2.06277 1.94259 2.13040 2.21018 2.11913 2.09055 2.07349 2.11856 2.09000 2.07462 2.07348 2.10686 2.10284 2.07396 2.10499 2.10423 1.93145 2.13861 2.21312 2.08116 2.08359 2.11843 1.08696 -0.94346 -3.10650 -3.13151 0.18880 -0.02095 -2.98383 -1.05265 1.07053 3.10075 2.12851 -2.03149 -0.00128 0.01430 -3.12255 3.12137 -0.01547 0.02085 -3.11953 2.95018 -0.19021 -0.00186 3.13472 -0.01186 3.12846 -1.41342 2.83967 0.68663 0.69972 -1.33038 2.79977 2.86481 0.83472 -1.31832 1.66062 -0.52407 -2.60423 -0.43771 -2.62239 1.58063 -2.56941 1.52908 -0.55108 1.03430 -1.05660 3.09918 3.11748 1.02659 -1.10082 -1.10324 3.08905 0.96165 -0.70580 -2.85511 1.37004 1.34666 -0.80264 -2.86068 -2.81555 1.31833 -0.73971 2.96564 -1.25154 0.88055 1.03295 3.09896 -1.05213 -1.12339 0.94261 3.07471 -3.08779 -0.99933 1.11838 -1.10791 0.98055 3.09826 1.01955 3.10801 -1.05746 0.00092 -2.12126 2.09921 2.20607 0.08389 -1.97882 -1.99100 2.17000 0.10729 -3.04087 1.11958 -0.92935 1.13006 -0.99268 -3.04160 -0.96919 -3.09193 1.14233 0.44707 2.56987 -1.64118 2.57860 -1.58178 0.49035 -1.61952 0.50328 2.57541 1.31308 -1.80975 -2.84768 0.31268 -0.82040 2.33996 -3.11833 0.02792 0.00509 -3.13184 3.11718 -0.02685 -0.00605 3.13310 0.00079 -3.13798 3.13776 -0.00101 0.00110 -3.14131 -3.13808 0.00271 3.13898 -0.00599 -0.00542 3.13279 -3.13991 0.00507 0.00249 -3.13571 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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2.06602 2.06615 2.06495 2.06768 2.06249 2.06816 2.64642 2.64145 2.03853 2.63127 2.05069 2.63608 2.04966 2.62984 2.04666 2.62559 2.04666 2.03868 1.93203 2.14645 1.84924 2.28698 1.87208 2.07966 2.31329 1.82916 1.93636 1.95855 1.80752 1.82179 1.94595 1.99733 1.75905 1.94485 1.97628 1.91452 1.96269 1.90311 1.83823 2.00669 1.86237 1.97362 1.90054 1.87761 1.84152 1.94603 1.91363 1.97381 1.92751 1.86196 1.85285 1.94644 1.92183 1.94548 1.93722 1.86130 1.97213 1.86862 1.83546 1.92532 1.94877 1.90959 1.95624 1.90989 1.92931 1.91044 1.89097 1.86463 1.90428 1.94929 1.96973 1.87160 1.87673 1.88835 1.91195 1.95172 1.94966 1.88443 1.87631 1.88707 2.10122 2.11904 2.06277 1.94259 2.13041 2.21018 2.11913 2.09055 2.07349 2.11856 2.09000 2.07462 2.07347 2.10686 2.10286 2.07395 2.10498 2.10425 1.93145 2.13862 2.21311 2.08114 2.08358 2.11845 1.08717 -0.94324 -3.10631 -3.13159 0.18861 -0.02098 -2.98396 -1.05244 1.07075 3.10091 2.12865 -2.03134 -0.00118 0.01434 -3.12254 3.12147 -0.01541 0.02086 -3.11951 2.95028 -0.19008 -0.00189 3.13472 -0.01185 3.12846 -1.41339 2.83971 0.68667 0.69970 -1.33039 2.79976 2.86488 0.83478 -1.31825 1.66067 -0.52397 -2.60417 -0.43761 -2.62225 1.58074 -2.56938 1.52917 -0.55102 1.03434 -1.05658 3.09924 3.11749 1.02657 -1.10080 -1.10317 3.08910 0.96173 -0.70587 -2.85517 1.36998 1.34659 -0.80271 -2.86075 -2.81561 1.31827 -0.73976 2.96552 -1.25168 0.88042 1.03284 3.09883 -1.05226 -1.12352 0.94247 3.07456 -3.08791 -0.99945 1.11825 -1.10803 0.98043 3.09813 1.01944 3.10790 -1.05758 0.00078 -2.12141 2.09906 2.20590 0.08371 -1.97901 -1.99115 2.16985 0.10713 -3.04088 1.11956 -0.92937 1.13009 -0.99265 -3.04159 -0.96919 -3.09193 1.14232 0.44720 2.57000 -1.64106 2.57872 -1.58166 0.49046 -1.61939 0.50342 2.57554 1.31315 -1.80972 -2.84761 0.31271 -0.82035 2.33996 -3.11840 0.02783 0.00507 -3.13189 3.11725 -0.02677 -0.00603 3.13314 0.00079 -3.13800 3.13779 -0.00100 0.00110 -3.14129 -3.13809 0.00271 3.13903 -0.00596 -0.00536 3.13283 -3.13996 0.00504 0.00243 -3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000841 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.393473e-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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.769 1.444 0.9646 1.3539 1.4725 1.3337 1.3318 1.0218 1.3368 1.3337 1.5712 1.5626 1.5319 1.5437 1.5426 1.5308 1.5584 1.5431 1.0931 1.5392 1.0925 1.096 1.0914 1.0917 1.0907 1.0863 1.5125 1.0931 1.0921 1.0933 1.0934 1.0927 1.0942 1.0914 1.0944 1.4004 1.3978 1.0787 1.3924 1.0852 1.3949 1.0846 1.3917 1.083 1.3894 1.083 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.6993 122.9824 105.9533 131.0347 107.2622 119.1588 132.5375 104.8031 110.9474 112.2187 103.564 104.3797 111.4939 114.4357 100.7865 111.4315 113.2329 109.6938 112.4528 109.0404 105.3228 114.9754 106.7058 113.0819 108.8921 107.5775 105.5128 111.4996 109.6427 113.0902 110.4373 106.6825 106.161 111.5226 110.112 111.4672 110.9951 106.645 112.9928 107.0636 105.1651 110.3131 111.6549 109.4133 112.0822 109.4292 110.5401 109.4606 108.347 106.8351 109.1065 111.6872 112.8561 107.2352 107.5285 108.1942 109.5465 111.8247 111.7081 107.9703 107.5042 108.1214 120.391 121.4123 118.1883 111.3025 122.0632 126.6337 121.4173 119.7798 118.8024 121.3847 119.7483 118.8669 118.8016 120.7144 120.4838 118.8293 120.607 120.5636 110.664 122.5333 126.8027 119.2415 119.381 121.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 62.2784 -54.0565 -177.9895 -179.4223 10.8172 -1.2006 -170.9611 -60.3123 61.337 177.6596 121.9546 -116.3961 -0.0734 0.8192 -178.9089 178.8416 -0.8865 1.1948 -178.7359 169.0326 -10.898 -0.1065 179.6063 -0.6795 179.2474 -80.983 162.7011 39.3409 40.0909 -76.225 160.4147 164.1418 47.8258 -75.5344 95.1464 -30.027 -149.2115 -25.0787 -150.2521 90.5634 -147.2166 87.61 -31.5745 59.261 -60.5387 177.5702 178.6187 58.8191 -63.0721 -63.2109 176.9894 55.0983 -40.4395 -163.5856 78.4973 77.1582 -45.9879 -163.905 -161.3189 75.5349 -42.3822 169.9184 -71.7081 50.452 59.1837 177.5573 -60.2826 -64.3657 54.0078 176.1679 -176.9174 -57.2575 64.0783 -63.4785 56.1813 177.5172 58.4161 178.0759 -60.5882 0.0528 -121.5393 120.2759 126.3985 4.8064 -113.3783 -114.0761 124.3318 6.1471 -174.2288 64.1471 -53.2476 64.7479 -56.8761 -174.2708 -55.5306 -177.1546 65.4507 25.6153 147.2428 -94.0329 147.7431 -90.6295 28.0949 -92.7915 28.836 147.5604 75.2339 -103.691 -163.1601 17.915 -47.0054 134.0697 -178.6673 1.5998 0.2917 -179.4412 178.6013 -1.5386 -0.3465 179.5136 0.0452 -179.7932 179.7807 -0.0578 0.0628 -179.9837 -179.7985 0.155 179.8505 -0.3433 -0.3107 179.4955 -179.9037 0.2904 0.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1995.3617764217 45 45 45 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 -0.0569225483 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.883409 0.000000 8.702839 2.800754 0.000000 9.093674 2.705192 1.353877 0.000000 8.640712 4.653369 2.204816 2.192263 0.000000 8.327928 1.444013 2.505391 3.094534 4.567694 0.000000 9.043964 2.485208 3.890252 4.552410 6.035604 1.571237 0.000000 6.784120 2.496649 3.115178 3.749711 4.713884 1.562570 2.475859 0.000000 8.311404 3.020642 4.888504 5.402411 6.866828 2.399902 1.543663 2.476495 0.000000 6.791647 3.280093 4.597365 5.174225 6.270986 2.481368 2.454180 1.558390 1.539207 0.000000 8.966441 2.338672 1.472476 2.484285 3.648708 1.531870 2.564998 2.601658 3.788466 3.811914 0.000000 6.074109 2.850297 3.301086 3.501027 4.284098 2.618950 3.840893 1.543090 3.661791 2.587517 3.442229 0.000000 9.176972 3.821933 4.338609 5.330224 6.398278 2.572907 1.542647 3.111806 2.523418 3.078670 2.935080 4.639524 0.000000 10.501776 2.847165 4.551053 4.981225 6.741764 2.590284 1.530764 3.853720 2.555598 3.824644 3.239784 5.030780 2.502751 0.000000 4.561932 4.343742 4.492484 4.782151 5.044837 3.949919 4.968733 2.534467 4.527374 3.117385 4.702549 1.512482 5.518229 6.301617 0.000000 8.429293 4.064016 1.333697 2.145768 1.336804 3.630953 4.980700 3.840846 5.914557 5.378603 2.554509 3.822917 5.162139 5.774857 4.669876 0.000000 4.025298 5.263362 4.681824 5.181916 4.861890 4.633193 5.666395 3.235628 5.430334 3.978101 5.029404 2.528217 5.890468 7.080657 1.400422 4.477665 0.000000 4.027580 5.130168 5.770389 5.921771 6.331226 4.904335 5.715262 3.497685 4.921654 3.532863 5.887847 2.538735 6.368725 6.994903 1.397795 6.034840 2.400905 0.000000 2.733321 6.607424 6.036583 6.533600 6.015985 5.956871 6.867563 4.491281 6.478536 4.957951 6.376658 3.817594 6.979359 8.325377 2.435747 5.711252 1.392404 2.786864 0.000000 2.733380 6.502752 6.925145 7.142516 7.268379 6.173860 6.909703 4.686822 6.055268 4.605621 7.081753 3.826317 7.392427 8.253407 2.435283 7.012505 2.786125 1.394948 2.425011 0.000000 9.030964 3.951988 2.162589 1.331800 1.333690 4.273724 5.783180 4.628608 6.561990 6.126221 3.576410 4.072689 6.446415 6.300119 5.079384 2.115850 5.251699 6.237101 6.492777 7.322642 0.000000 1.768962 7.119819 7.018569 7.386095 7.116053 6.601357 7.397434 5.072935 6.731345 5.203541 7.270880 4.305210 7.645070 8.831306 2.792972 6.857243 2.396375 2.396978 1.391654 1.389410 7.415667 0.000000 6.554818 3.340373 3.087570 4.024037 4.524445 2.149088 2.929744 1.093135 3.159418 2.174093 2.618352 2.143569 3.018172 4.381583 2.712835 3.501100 2.911131 3.852759 4.115399 4.835192 4.749053 4.922236 0.000000 8.716244 4.067159 5.844436 6.441457 7.850963 3.381520 2.193766 3.400213 1.092502 2.209454 4.641268 4.635688 2.676205 2.951364 5.322352 6.829075 6.148794 5.593417 7.072056 6.590734 7.608153 7.250626 3.899652 0.000000 8.688840 2.836002 5.211156 5.459191 7.144352 2.771159 2.172882 2.998988 1.095956 2.179071 4.243655 3.835144 3.459766 2.672659 4.798697 6.338736 5.893563 5.025608 6.958579 6.234276 6.641588 7.086360 3.897157 1.755596 0.000000 6.324086 3.682263 5.233471 5.604805 6.717442 3.244607 3.363674 2.206253 2.188550 1.091359 4.644083 2.597372 4.146289 4.574673 2.861858 5.989117 3.955083 2.855325 4.797080 3.931104 6.473085 4.767192 2.938279 2.768928 2.376388 0.000000 6.467211 4.248815 5.155618 5.917481 6.751209 3.222817 2.992483 2.188662 2.182870 1.091655 4.325408 3.265870 3.079034 4.432053 3.416714 5.764978 3.972335 3.804946 4.755842 4.615858 6.796831 5.020527 2.290386 2.409456 3.034825 1.750800 0.000000 10.043417 2.581288 2.073701 2.763969 4.156707 2.167068 2.795766 3.537490 4.207619 4.570197 1.090666 4.378271 3.203406 2.921995 5.719776 3.186012 6.108646 6.852849 7.462861 8.091102 3.926387 8.337372 3.655650 4.988185 4.545996 5.406039 5.129905 0.000000 8.815987 3.313746 2.045741 3.314642 3.921617 2.180535 2.848154 2.837491 4.068802 3.961732 1.086278 3.860882 2.622087 3.710093 4.877571 2.632583 4.949970 6.119611 6.206889 7.184883 4.192544 7.202933 2.434532 4.764654 4.749242 4.907837 4.202218 1.776834 0.000000 6.531277 2.631885 3.852418 3.728807 4.879534 2.895199 4.006135 2.167490 3.626663 2.800235 3.946541 1.093053 5.086507 4.986977 2.141013 4.564918 3.404023 2.632952 4.566102 4.020335 4.381120 4.790610 3.049194 4.629459 3.479921 2.514181 3.688676 4.718333 4.564239 0.000000 6.507351 2.921733 2.598153 2.665851 3.239602 2.829513 4.293184 2.180882 4.447013 3.529319 3.185011 1.092065 5.038352 5.359627 2.126039 2.960762 2.720964 3.301300 4.068064 4.482803 3.036894 4.768249 2.517430 5.465881 4.613687 3.667919 4.170926 4.099206 3.662109 1.754650 0.000000 9.704560 4.631533 5.418885 6.367084 7.491289 3.507903 2.163134 3.962480 2.738801 3.539325 3.995700 5.495966 1.093290 2.761729 6.284136 6.253401 6.696447 6.985874 7.690906 7.947493 7.514550 8.249517 3.922367 2.442950 3.652309 4.532290 3.392982 4.145725 3.692102 5.857270 6.005965 0.000000 9.891667 4.113541 4.136434 5.198827 6.168773 2.931386 2.195850 3.744569 3.490050 4.036076 2.727575 5.194945 1.093354 2.716875 6.161229 4.899012 6.411475 7.148076 7.547721 8.189907 6.283851 8.348922 3.526126 3.705636 4.317237 5.108429 4.074299 2.748707 2.271957 5.697592 5.387167 1.760414 0.000000 8.282322 4.184486 4.319170 5.424637 6.179032 2.781240 2.209820 2.778395 2.803899 2.792811 3.109680 4.286630 1.092722 3.478329 4.919232 4.920561 5.109801 5.804315 6.103777 6.702374 6.399359 6.816161 2.372615 2.978427 3.853572 3.872204 2.501546 3.677722 2.562022 4.912572 4.720132 1.763219 1.770747 0.000000 11.029709 3.876590 5.576971 6.068412 7.778509 3.529093 2.158980 4.602958 2.822581 4.260274 4.203337 5.870940 2.715725 1.094166 7.032868 6.756285 7.807463 7.624689 8.979809 8.821145 7.382708 9.419975 5.073049 2.800064 2.977960 4.994272 4.709939 3.887090 4.506584 5.818210 6.306258 2.521041 2.999546 3.747769 0.000000 10.660026 2.533748 4.754326 4.888748 6.857176 2.839640 2.185559 4.093128 2.798920 4.060596 3.660258 5.008072 3.472593 1.091420 6.350045 6.057436 7.287468 6.930818 8.551902 8.248770 6.215762 8.959641 4.826750 3.328275 2.470746 4.594945 4.856907 3.324555 4.358953 4.736385 5.332585 3.753826 3.748256 4.350898 1.767844 0.000000 11.090855 3.150686 4.282898 4.750290 6.443561 2.892218 2.186395 4.336178 3.513404 4.610889 2.993030 5.484289 2.766221 1.094425 6.816760 5.470675 7.467949 7.660474 8.760459 8.928451 6.043475 9.402186 4.709793 3.936095 3.704260 5.435439 5.168330 2.351926 3.435578 5.542171 5.615121 3.151881 2.527303 3.765025 1.765026 1.769747 0.000000 8.703719 0.964578 3.681085 3.500559 5.409519 2.000060 2.691196 2.649324 2.723847 3.032999 3.211717 2.865660 4.163610 3.041653 4.258133 4.884354 5.366726 4.794515 6.636167 6.179836 4.658752 6.962021 3.664381 3.756223 2.244253 3.196075 4.096232 3.488389 4.102780 2.336994 3.204617 4.829004 4.648385 4.513429 3.932252 2.522177 3.610709 0.000000 8.302143 4.744510 2.114223 3.178263 2.161411 4.010371 5.171113 4.064900 6.124286 5.520194 2.879813 4.266465 5.032950 6.081484 4.901000 1.078745 4.457091 6.298286 5.576343 7.149539 3.167411 6.825060 3.444240 6.932330 6.709495 6.223883 5.705933 3.563848 2.521108 5.155586 3.554979 6.093007 4.711418 4.642958 6.970639 6.530200 5.761718 5.549698 0.000000 4.871601 5.134753 4.008123 4.661908 4.062319 4.394294 5.511734 3.207083 5.572341 4.247490 4.464400 2.728955 5.592731 6.894460 2.156007 3.599586 1.085177 3.388799 2.138311 3.871230 4.658080 3.375879 2.635310 6.323573 6.123521 4.474848 4.234257 5.540233 4.271284 3.753790 2.591831 6.486824 5.945380 4.806758 7.669089 7.190334 7.130686 5.430896 3.454552 0.000000 4.874174 4.888338 6.034367 6.035772 6.776139 4.892356 5.601120 3.666009 4.651154 3.472546 6.057225 2.746711 6.461965 6.736205 2.152859 6.498497 3.388509 1.084633 3.871435 2.140841 6.476867 3.375916 4.281366 5.321885 4.533429 2.574873 3.949041 6.924226 6.433773 2.402444 3.601444 7.010896 7.293975 6.054058 7.332857 6.529749 7.487087 4.370789 6.880605 4.292531 0.000000 2.870808 7.391191 6.472495 7.061785 6.236136 6.646048 7.553736 5.242893 7.288449 5.789776 6.873090 4.684392 7.493555 9.027965 3.417534 5.946993 2.156911 3.869894 1.083045 3.404705 6.901266 2.153811 4.688866 7.845704 7.853052 5.745682 5.479520 7.958921 6.572549 5.519368 4.790809 8.213195 7.970660 6.550549 9.678018 9.335467 9.383038 7.513240 5.656559 2.468487 4.954442 0.000000 2.873266 7.222899 7.891993 8.038043 8.268404 6.986077 7.618961 5.535880 6.609314 5.246215 8.001692 4.695640 8.162793 8.907468 3.416068 8.043258 3.869170 2.158081 3.405607 1.083050 8.242374 2.152632 5.777634 7.061067 6.685802 4.426614 5.260420 8.979248 8.147290 4.705912 5.406186 8.632427 9.022034 7.513796 9.413056 8.836345 9.657096 6.786547 8.213439 4.954260 2.470081 4.297754 0.000000 9.458777 4.545346 3.194289 2.117290 2.160199 5.106900 6.616348 5.443524 7.305982 6.882013 4.548417 4.688613 7.403174 7.035410 5.636209 3.168389 5.885450 6.661388 7.057762 7.725210 1.078822 7.883127 5.671447 8.378210 7.256789 7.106429 7.620959 4.810662 5.238142 4.814501 3.666933 8.452948 7.270357 7.392393 8.128652 6.813819 6.800739 5.141125 4.193066 5.398311 6.823625 7.491345 8.579154 0.000000 9.388538 2.060440 2.055537 1.021833 3.191447 2.895800 4.251510 3.735189 5.010570 4.976609 2.682701 3.511169 5.277553 4.488059 4.925976 3.101887 5.574936 5.908784 6.940767 7.216548 2.158225 7.644001 4.260210 6.063498 4.885590 5.328047 5.849179 2.789098 3.692866 3.453114 2.890656 6.238484 5.240340 5.518889 5.579680 4.202701 4.350390 2.777035 4.084493 5.217019 5.837947 7.586028 8.027911 2.612252 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.186,.4585;2.5417,-.2546,-1.419;2.3185,1.8576,.4067;2.4863,2.3849,-.829;1.4753,3.8948,.3974;2.1602,-.5971,-.0691;2.7161,-2.0116,.33;.6116,-.7292,.0919;1.6647,-2.9311,-.3273;.3078,-2.2481,-.0792;2.7927,.5133,.7757;-.2201,.1641,-.8522;2.6992,-2.2128,1.8594;4.1307,-2.2739,-.1927;-1.6999,.0901,-.5479;1.7128,2.8012,1.1287;-2.227,.7482,.5702;-2.573,-.6477,-1.3523;-3.581,.6719,.8858;-3.9328,-.7391,-1.0548;1.9561,3.6064,-.8127;-4.4193,-.0779,.0662;.376,-.4346,1.1179;1.7134,-3.9459,.0743;1.8634,-3.0083,-1.4023;-.386,-2.4274,-.9024;-.1681,-2.6396,.8218;3.8765,.5114,.6533;2.548,.4047,1.8285;-.0456,-.1395,-1.8876;.0959,1.2063,-.7707;2.9193,-3.2597,2.085;3.4628,-1.6072,2.355;1.7315,-1.9759,2.308;4.4358,-3.291,.0713;4.1867,-2.1766,-1.2783;4.8592,-1.5867,.2487;2.1649,-.8805,-2.0489;1.4691,2.6576,2.1697;-1.574,1.3358,1.2073;-2.1931,-1.161,-2.2291;-3.9772,1.1882,1.7515;-4.598,-1.3146,-1.6867;1.9379,4.2427,-1.6838;2.8082,1.7815,-1.5883; 0.3829821 0.1472002 0.1186301 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51088497938 -1361.51088498 1 1.356319833877e+03 -7.155918757865e+03 2.442789049234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.22D+02 7.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.01D+01 1.13D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 1.98D-01 3.92D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.06D-04 3.05D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.21D-06 2.02D-04. 116 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.58D-09 8.58D-06. 32 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 6.65D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 6.65D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 826 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.334 -6.565 289.760 -14.395 18.581 278.720 355.350 -3.981 313.681 -20.941 27.063 327.512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110666.900S 2024-12-24T03:05:40.000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29996 -10.25914 -10.25322 -10.24505 -10.19676 -10.19631 -10.19401 -10.19336 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23142 -1.17060 -1.05672 -0.97696 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76778 -0.75676 -0.71837 -0.71563 -0.69580 -0.69251 -0.68465 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55461 -0.54095 -0.52359 -0.51989 -0.50974 -0.49133 -0.48965 -0.48521 -0.47300 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42538 -0.41739 -0.40474 -0.39696 -0.39288 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 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2.27571 2.28219 2.29088 2.29925 2.30419 2.32018 2.33298 2.34180 2.36081 2.37010 2.39493 2.40343 2.41297 2.41965 2.42865 2.43385 2.43914 2.45630 2.46068 2.47361 2.48398 2.49657 2.50999 2.53108 2.53180 2.53308 2.53875 2.55453 2.56672 2.57029 2.57717 2.58944 2.61098 2.61857 2.62067 2.62438 2.63526 2.63866 2.64328 2.65156 2.65723 2.67452 2.67604 2.68808 2.68976 2.70158 2.70934 2.72542 2.74213 2.75264 2.75893 2.76633 2.76948 2.77820 2.79058 2.80494 2.81068 2.81713 2.81920 2.83004 2.84486 2.85641 2.85940 2.86607 2.87352 2.89583 2.89896 2.90588 2.91448 2.92694 2.93614 2.94781 2.94817 2.95830 2.98196 3.00465 3.01185 3.02697 3.04410 3.06320 3.07825 3.09062 3.10480 3.11722 3.12545 3.13172 3.14633 3.16397 3.18508 3.20465 3.22707 3.24677 3.25405 3.26289 3.28945 3.31814 3.32982 3.36312 3.38982 3.41243 3.45694 3.49090 3.50003 3.50227 3.59958 3.60108 3.66549 3.67319 3.68027 3.69655 3.73670 3.77717 3.78284 3.79869 3.80591 3.81168 3.83112 3.84487 3.84876 3.86914 3.88880 3.89800 3.93723 3.96686 3.99014 4.04038 4.09654 4.12310 4.14742 4.15199 4.18240 4.24592 4.29509 4.33855 4.34228 4.38883 4.41859 4.45258 4.74117 4.82346 4.83405 5.11702 5.21638 5.42890 5.47255 5.67400 9.77107 23.56147 23.75078 23.80400 23.83442 23.88368 23.89581 23.90869 23.91811 23.93190 23.95627 23.96014 23.98074 23.99552 24.00391 24.06428 24.08957 24.16879 25.82556 26.11555 26.57290 35.44419 35.48871 35.63478 49.98381 215.76268 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 Cl O N N N 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 0.340816 -0.289428 0.234666 -0.124257 -0.144964 0.652871 0.287384 -0.015593 -0.550604 -0.583477 -0.627373 -0.524026 -0.686244 -0.446559 0.619739 -0.078859 -0.756744 -0.359088 -0.712716 -0.570910 0.056751 0.761142 0.195132 0.177570 0.166739 0.170452 0.182785 0.255804 0.229744 0.157267 0.170478 0.169319 0.159434 0.173371 0.163144 0.165667 0.156033 0.292594 0.231003 0.162806 0.153410 0.178709 0.177694 0.221937 0.406378 1.00000 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 Cl O N N N C C C C C C C C C C C C C C C C C 0.340816 0.003166 0.234666 0.282121 -0.144964 0.652871 0.287384 0.179539 -0.206295 -0.230240 -0.141825 -0.196280 -0.184121 0.038286 0.619739 0.152145 -0.593937 -0.205678 -0.534007 -0.393216 0.278688 0.761142 1.00000 5.42726346e+00 1.60453751e+00 -5.51428656e-01 3.38334139e+02 -6.56467345e+00 2.89759878e+02 -1.43952494e+01 1.85810613e+01 2.78719842e+02 -11.3567 -7.0112 -0.0014 -0.0014 0.0010 12.8158 26.4992 39.3107 50.3426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2295 39.0951 49.3386 57.4801 73.3216 95.7824 110.4506 138.7115 165.1991 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1.941 3.261 8 0.614 1.915 2.822 9 0.624 1.885 2.489 10 0.630 1.865 2.312 11 0.642 1.827 2.055 12 0.653 1.792 1.862 13 0.664 1.759 1.714 14 0.674 1.730 1.601 15 0.679 1.713 1.541 16 0.685 1.695 1.481 17 0.704 1.641 1.325 18 0.711 1.621 1.275 19 0.721 1.591 1.202 20 0.736 1.551 1.115 21 0.745 1.526 1.064 22 0.768 1.465 0.953 23 0.773 1.453 0.934 24 0.780 1.433 0.903 25 0.784 1.424 0.888 26 0.793 1.400 0.851 27 0.811 1.355 0.787 28 0.843 1.278 0.691 29 0.889 1.175 0.578 30 0.907 1.136 0.540 31 0.942 1.063 0.475 32 0.963 1.023 0.443 0.473998e+23 22.675776 52.212904 0.198362e+08 7.297459 16.803020 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.106127e+08 7.025827 16.177565 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.7947 4.0783 -1.4016 14.4531 -129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841 -7.2307 2.3409 4.8898 14.0312 1.0770 -1.4841 205.2176 14.4131 -15.1443 63.4678 36.0022 -11.2439 30.5078 27.6147 -40.6542 -31.4973 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1361.510885 3.4E-9 4.71E-6 0.383167 0.403361 -1361.107524 -1361.1065798 -1361.1770166 -12.4140446,8.5974979,3.8165467,1.2837225,-2.6227458,1.8526027 C01 [X(C17H23Cl1N3O1)] -3.5431969 -4.0141436 -1.9147348 -0.7140945 -0.3949707 -0.3379961 -0.4089979 -0.3936492 -0.2008043 -0.3522881 -0.2070853 -0.3063947 -0.8531216 0.0291269 0.0151706 0.0940444 -0.6846103 -0.0039103 -0.0196753 -0.1437172 -1.2722099 -0.4869268 0.3404144 0.1774088 0.3797167 -0.479795 -0.0847304 0.2122215 -0.1041048 0.0891741 -0.4383394 0.1941471 -0.3919282 0.134347 -0.2228758 0.1646036 -0.4942451 0.4070759 -0.3891225 -0.5707845 0.2014926 0.1052455 0.132317 -0.5034742 -0.0711837 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7947,3.2583,1.7413;-2.2372,-.7672,-1.9006;-1.0603,-2.8155,-.3961;-.7862,-3.0417,-1.7025;.7667,-4.0432,-.5228;-2.2435,-.6082,-.4654;-3.5258,.1664,.0084;-1.0523,.2694,.0371;-3.1023,1.6243,-.2707;-1.6263,1.7133,.1569;-2.2333,-2.0486,.0558;.2225,.1952,-.8292;-3.7727,-.0231,1.5193;-4.7896,-.2322,-.758;1.375,.9551,-.2113;-.1071,-3.4445,.2927;2.0663,.4252,.8852;1.7663,2.2062,-.6966;3.1125,1.1188,1.4878;2.8106,2.9196,-.1081;.3276,-3.7702,-1.7522;3.4698,2.3651,.9821;-.7944,-.0929,1.0357;-3.7441,2.3353,.2548;-3.2044,1.8393,-1.3405;-1.0719,2.4175,-.4657;-1.5378,2.0683,1.1854;-3.1183,-2.5832,-.2916;-2.194,-2.0821,1.1408;.011,.5989,-1.8227;.5309,-.8431,-.9689;-4.5569,.6666,1.8431;-4.1166,-1.0353,1.7487;-2.8852,.1808,2.1233;-5.6312,.3796,-.4195;-4.676,-.0833,-1.8332;-5.054,-1.2801,-.5855;-2.2112,.0918,-2.3387;-.0868,-3.4469,1.3713;1.79,-.5482,1.2773;1.2534,2.637,-1.5497;3.6416,.6967,2.3333;3.1032,3.8882,-.4943;.7802,-4.0753,-2.6828;-1.3126,-2.5347,-2.4166; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 652 A 630 A 630 993 652 85 85 1995.3617764217 45 45 45 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 -0.0569225483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.883409 0.000000 8.702839 2.800754 0.000000 9.093674 2.705192 1.353877 0.000000 8.640712 4.653369 2.204816 2.192263 0.000000 8.327928 1.444013 2.505391 3.094534 4.567694 0.000000 9.043964 2.485208 3.890252 4.552410 6.035604 1.571237 0.000000 6.784120 2.496649 3.115178 3.749711 4.713884 1.562570 2.475859 0.000000 8.311404 3.020642 4.888504 5.402411 6.866828 2.399902 1.543663 2.476495 0.000000 6.791647 3.280093 4.597365 5.174225 6.270986 2.481368 2.454180 1.558390 1.539207 0.000000 8.966441 2.338672 1.472476 2.484285 3.648708 1.531870 2.564998 2.601658 3.788466 3.811914 0.000000 6.074109 2.850297 3.301086 3.501027 4.284098 2.618950 3.840893 1.543090 3.661791 2.587517 3.442229 0.000000 9.176972 3.821933 4.338609 5.330224 6.398278 2.572907 1.542647 3.111806 2.523418 3.078670 2.935080 4.639524 0.000000 10.501776 2.847165 4.551053 4.981225 6.741764 2.590284 1.530764 3.853720 2.555598 3.824644 3.239784 5.030780 2.502751 0.000000 4.561932 4.343742 4.492484 4.782151 5.044837 3.949919 4.968733 2.534467 4.527374 3.117385 4.702549 1.512482 5.518229 6.301617 0.000000 8.429293 4.064016 1.333697 2.145768 1.336804 3.630953 4.980700 3.840846 5.914557 5.378603 2.554509 3.822917 5.162139 5.774857 4.669876 0.000000 4.025298 5.263362 4.681824 5.181916 4.861890 4.633193 5.666395 3.235628 5.430334 3.978101 5.029404 2.528217 5.890468 7.080657 1.400422 4.477665 0.000000 4.027580 5.130168 5.770389 5.921771 6.331226 4.904335 5.715262 3.497685 4.921654 3.532863 5.887847 2.538735 6.368725 6.994903 1.397795 6.034840 2.400905 0.000000 2.733321 6.607424 6.036583 6.533600 6.015985 5.956871 6.867563 4.491281 6.478536 4.957951 6.376658 3.817594 6.979359 8.325377 2.435747 5.711252 1.392404 2.786864 0.000000 2.733380 6.502752 6.925145 7.142516 7.268379 6.173860 6.909703 4.686822 6.055268 4.605621 7.081753 3.826317 7.392427 8.253407 2.435283 7.012505 2.786125 1.394948 2.425011 0.000000 9.030964 3.951988 2.162589 1.331800 1.333690 4.273724 5.783180 4.628608 6.561990 6.126221 3.576410 4.072689 6.446415 6.300119 5.079384 2.115850 5.251699 6.237101 6.492777 7.322642 0.000000 1.768962 7.119819 7.018569 7.386095 7.116053 6.601357 7.397434 5.072935 6.731345 5.203541 7.270880 4.305210 7.645070 8.831306 2.792972 6.857243 2.396375 2.396978 1.391654 1.389410 7.415667 0.000000 6.554818 3.340373 3.087570 4.024037 4.524445 2.149088 2.929744 1.093135 3.159418 2.174093 2.618352 2.143569 3.018172 4.381583 2.712835 3.501100 2.911131 3.852759 4.115399 4.835192 4.749053 4.922236 0.000000 8.716244 4.067159 5.844436 6.441457 7.850963 3.381520 2.193766 3.400213 1.092502 2.209454 4.641268 4.635688 2.676205 2.951364 5.322352 6.829075 6.148794 5.593417 7.072056 6.590734 7.608153 7.250626 3.899652 0.000000 8.688840 2.836002 5.211156 5.459191 7.144352 2.771159 2.172882 2.998988 1.095956 2.179071 4.243655 3.835144 3.459766 2.672659 4.798697 6.338736 5.893563 5.025608 6.958579 6.234276 6.641588 7.086360 3.897157 1.755596 0.000000 6.324086 3.682263 5.233471 5.604805 6.717442 3.244607 3.363674 2.206253 2.188550 1.091359 4.644083 2.597372 4.146289 4.574673 2.861858 5.989117 3.955083 2.855325 4.797080 3.931104 6.473085 4.767192 2.938279 2.768928 2.376388 0.000000 6.467211 4.248815 5.155618 5.917481 6.751209 3.222817 2.992483 2.188662 2.182870 1.091655 4.325408 3.265870 3.079034 4.432053 3.416714 5.764978 3.972335 3.804946 4.755842 4.615858 6.796831 5.020527 2.290386 2.409456 3.034825 1.750800 0.000000 10.043417 2.581288 2.073701 2.763969 4.156707 2.167068 2.795766 3.537490 4.207619 4.570197 1.090666 4.378271 3.203406 2.921995 5.719776 3.186012 6.108646 6.852849 7.462861 8.091102 3.926387 8.337372 3.655650 4.988185 4.545996 5.406039 5.129905 0.000000 8.815987 3.313746 2.045741 3.314642 3.921617 2.180535 2.848154 2.837491 4.068802 3.961732 1.086278 3.860882 2.622087 3.710093 4.877571 2.632583 4.949970 6.119611 6.206889 7.184883 4.192544 7.202933 2.434532 4.764654 4.749242 4.907837 4.202218 1.776834 0.000000 6.531277 2.631885 3.852418 3.728807 4.879534 2.895199 4.006135 2.167490 3.626663 2.800235 3.946541 1.093053 5.086507 4.986977 2.141013 4.564918 3.404023 2.632952 4.566102 4.020335 4.381120 4.790610 3.049194 4.629459 3.479921 2.514181 3.688676 4.718333 4.564239 0.000000 6.507351 2.921733 2.598153 2.665851 3.239602 2.829513 4.293184 2.180882 4.447013 3.529319 3.185011 1.092065 5.038352 5.359627 2.126039 2.960762 2.720964 3.301300 4.068064 4.482803 3.036894 4.768249 2.517430 5.465881 4.613687 3.667919 4.170926 4.099206 3.662109 1.754650 0.000000 9.704560 4.631533 5.418885 6.367084 7.491289 3.507903 2.163134 3.962480 2.738801 3.539325 3.995700 5.495966 1.093290 2.761729 6.284136 6.253401 6.696447 6.985874 7.690906 7.947493 7.514550 8.249517 3.922367 2.442950 3.652309 4.532290 3.392982 4.145725 3.692102 5.857270 6.005965 0.000000 9.891667 4.113541 4.136434 5.198827 6.168773 2.931386 2.195850 3.744569 3.490050 4.036076 2.727575 5.194945 1.093354 2.716875 6.161229 4.899012 6.411475 7.148076 7.547721 8.189907 6.283851 8.348922 3.526126 3.705636 4.317237 5.108429 4.074299 2.748707 2.271957 5.697592 5.387167 1.760414 0.000000 8.282322 4.184486 4.319170 5.424637 6.179032 2.781240 2.209820 2.778395 2.803899 2.792811 3.109680 4.286630 1.092722 3.478329 4.919232 4.920561 5.109801 5.804315 6.103777 6.702374 6.399359 6.816161 2.372615 2.978427 3.853572 3.872204 2.501546 3.677722 2.562022 4.912572 4.720132 1.763219 1.770747 0.000000 11.029709 3.876590 5.576971 6.068412 7.778509 3.529093 2.158980 4.602958 2.822581 4.260274 4.203337 5.870940 2.715725 1.094166 7.032868 6.756285 7.807463 7.624689 8.979809 8.821145 7.382708 9.419975 5.073049 2.800064 2.977960 4.994272 4.709939 3.887090 4.506584 5.818210 6.306258 2.521041 2.999546 3.747769 0.000000 10.660026 2.533748 4.754326 4.888748 6.857176 2.839640 2.185559 4.093128 2.798920 4.060596 3.660258 5.008072 3.472593 1.091420 6.350045 6.057436 7.287468 6.930818 8.551902 8.248770 6.215762 8.959641 4.826750 3.328275 2.470746 4.594945 4.856907 3.324555 4.358953 4.736385 5.332585 3.753826 3.748256 4.350898 1.767844 0.000000 11.090855 3.150686 4.282898 4.750290 6.443561 2.892218 2.186395 4.336178 3.513404 4.610889 2.993030 5.484289 2.766221 1.094425 6.816760 5.470675 7.467949 7.660474 8.760459 8.928451 6.043475 9.402186 4.709793 3.936095 3.704260 5.435439 5.168330 2.351926 3.435578 5.542171 5.615121 3.151881 2.527303 3.765025 1.765026 1.769747 0.000000 8.703719 0.964578 3.681085 3.500559 5.409519 2.000060 2.691196 2.649324 2.723847 3.032999 3.211717 2.865660 4.163610 3.041653 4.258133 4.884354 5.366726 4.794515 6.636167 6.179836 4.658752 6.962021 3.664381 3.756223 2.244253 3.196075 4.096232 3.488389 4.102780 2.336994 3.204617 4.829004 4.648385 4.513429 3.932252 2.522177 3.610709 0.000000 8.302143 4.744510 2.114223 3.178263 2.161411 4.010371 5.171113 4.064900 6.124286 5.520194 2.879813 4.266465 5.032950 6.081484 4.901000 1.078745 4.457091 6.298286 5.576343 7.149539 3.167411 6.825060 3.444240 6.932330 6.709495 6.223883 5.705933 3.563848 2.521108 5.155586 3.554979 6.093007 4.711418 4.642958 6.970639 6.530200 5.761718 5.549698 0.000000 4.871601 5.134753 4.008123 4.661908 4.062319 4.394294 5.511734 3.207083 5.572341 4.247490 4.464400 2.728955 5.592731 6.894460 2.156007 3.599586 1.085177 3.388799 2.138311 3.871230 4.658080 3.375879 2.635310 6.323573 6.123521 4.474848 4.234257 5.540233 4.271284 3.753790 2.591831 6.486824 5.945380 4.806758 7.669089 7.190334 7.130686 5.430896 3.454552 0.000000 4.874174 4.888338 6.034367 6.035772 6.776139 4.892356 5.601120 3.666009 4.651154 3.472546 6.057225 2.746711 6.461965 6.736205 2.152859 6.498497 3.388509 1.084633 3.871435 2.140841 6.476867 3.375916 4.281366 5.321885 4.533429 2.574873 3.949041 6.924226 6.433773 2.402444 3.601444 7.010896 7.293975 6.054058 7.332857 6.529749 7.487087 4.370789 6.880605 4.292531 0.000000 2.870808 7.391191 6.472495 7.061785 6.236136 6.646048 7.553736 5.242893 7.288449 5.789776 6.873090 4.684392 7.493555 9.027965 3.417534 5.946993 2.156911 3.869894 1.083045 3.404705 6.901266 2.153811 4.688866 7.845704 7.853052 5.745682 5.479520 7.958921 6.572549 5.519368 4.790809 8.213195 7.970660 6.550549 9.678018 9.335467 9.383038 7.513240 5.656559 2.468487 4.954442 0.000000 2.873266 7.222899 7.891993 8.038043 8.268404 6.986077 7.618961 5.535880 6.609314 5.246215 8.001692 4.695640 8.162793 8.907468 3.416068 8.043258 3.869170 2.158081 3.405607 1.083050 8.242374 2.152632 5.777634 7.061067 6.685802 4.426614 5.260420 8.979248 8.147290 4.705912 5.406186 8.632427 9.022034 7.513796 9.413056 8.836345 9.657096 6.786547 8.213439 4.954260 2.470081 4.297754 0.000000 9.458777 4.545346 3.194289 2.117290 2.160199 5.106900 6.616348 5.443524 7.305982 6.882013 4.548417 4.688613 7.403174 7.035410 5.636209 3.168389 5.885450 6.661388 7.057762 7.725210 1.078822 7.883127 5.671447 8.378210 7.256789 7.106429 7.620959 4.810662 5.238142 4.814501 3.666933 8.452948 7.270357 7.392393 8.128652 6.813819 6.800739 5.141125 4.193066 5.398311 6.823625 7.491345 8.579154 0.000000 9.388538 2.060440 2.055537 1.021833 3.191447 2.895800 4.251510 3.735189 5.010570 4.976609 2.682701 3.511169 5.277553 4.488059 4.925976 3.101887 5.574936 5.908784 6.940767 7.216548 2.158225 7.644001 4.260210 6.063498 4.885590 5.328047 5.849179 2.789098 3.692866 3.453114 2.890656 6.238484 5.240340 5.518889 5.579680 4.202701 4.350390 2.777035 4.084493 5.217019 5.837947 7.586028 8.027911 2.612252 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.186,.4585;2.5417,-.2546,-1.419;2.3185,1.8576,.4067;2.4863,2.3849,-.829;1.4753,3.8948,.3974;2.1602,-.5971,-.0691;2.7161,-2.0116,.33;.6116,-.7292,.0919;1.6647,-2.9311,-.3273;.3078,-2.2481,-.0792;2.7927,.5133,.7757;-.2201,.1641,-.8522;2.6992,-2.2128,1.8594;4.1307,-2.2739,-.1927;-1.6999,.0901,-.5479;1.7128,2.8012,1.1287;-2.227,.7482,.5702;-2.573,-.6477,-1.3523;-3.581,.6719,.8858;-3.9328,-.7391,-1.0548;1.9561,3.6064,-.8127;-4.4193,-.0779,.0662;.376,-.4346,1.1179;1.7134,-3.9459,.0743;1.8634,-3.0083,-1.4023;-.386,-2.4274,-.9024;-.1681,-2.6396,.8218;3.8765,.5114,.6533;2.548,.4047,1.8285;-.0456,-.1395,-1.8876;.0959,1.2063,-.7707;2.9193,-3.2597,2.085;3.4628,-1.6072,2.355;1.7315,-1.9759,2.308;4.4358,-3.291,.0713;4.1867,-2.1766,-1.2783;4.8592,-1.5867,.2487;2.1649,-.8805,-2.0489;1.4691,2.6576,2.1697;-1.574,1.3358,1.2073;-2.1931,-1.161,-2.2291;-3.9772,1.1882,1.7515;-4.598,-1.3146,-1.6867;1.9379,4.2427,-1.6838;2.8082,1.7815,-1.5883; 0.3829821 0.1472002 0.1186301 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 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= 645 643 644 644 645 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51088497915 -1361.51088498 1 1.356319833801e+03 -7.155918758110e+03 2.442789049555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. PT895.500S 2024-12-24T03:07:34.000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29996 -10.25914 -10.25322 -10.24505 -10.19676 -10.19631 -10.19401 -10.19336 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23142 -1.17060 -1.05672 -0.97696 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76778 -0.75676 -0.71837 -0.71563 -0.69580 -0.69251 -0.68465 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55461 -0.54095 -0.52359 -0.51989 -0.50974 -0.49133 -0.48965 -0.48521 -0.47300 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42538 -0.41739 -0.40474 -0.39696 -0.39288 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 -0.29636 -0.27511 -0.25310 -0.07632 -0.03371 -0.02980 -0.02012 -0.01358 0.00165 0.00257 0.00401 0.00470 0.01704 0.02254 0.02410 0.02593 0.03130 0.03489 0.03951 0.04273 0.04526 0.04964 0.05210 0.05584 0.05755 0.06093 0.06551 0.06808 0.06947 0.07351 0.07849 0.07989 0.08758 0.09210 0.09450 0.09907 0.10128 0.10411 0.10829 0.11345 0.11441 0.11591 0.11789 0.12179 0.12446 0.12602 0.12677 0.12926 0.13430 0.13714 0.13832 0.14202 0.14361 0.14745 0.14976 0.15732 0.15899 0.16094 0.16243 0.16576 0.16884 0.16995 0.17331 0.17704 0.17783 0.18126 0.18222 0.18632 0.19014 0.19083 0.19387 0.19591 0.19874 0.20368 0.20492 0.20800 0.21187 0.21267 0.21597 0.21777 0.22055 0.22194 0.22290 0.22728 0.22908 0.23099 0.23566 0.23867 0.24225 0.24308 0.24534 0.24693 0.24783 0.24992 0.25434 0.25903 0.26014 0.26191 0.26924 0.27075 0.27416 0.27857 0.28227 0.28603 0.28973 0.29131 0.29545 0.29650 0.29943 0.30172 0.30564 0.30903 0.31556 0.31588 0.32208 0.32323 0.32962 0.33139 0.33259 0.33525 0.34489 0.34919 0.35663 0.35949 0.36433 0.37134 0.37434 0.38471 0.39092 0.39595 0.40124 0.40583 0.41115 0.41661 0.42009 0.42333 0.42940 0.43648 0.44562 0.44972 0.45682 0.45928 0.47592 0.47861 0.48804 0.49939 0.50571 0.51306 0.52196 0.52666 0.52965 0.53323 0.53622 0.54451 0.54697 0.55494 0.56185 0.56891 0.57199 0.57778 0.58564 0.58781 0.59396 0.59773 0.60609 0.61361 0.61771 0.62432 0.62907 0.63423 0.63739 0.64328 0.64827 0.65335 0.65675 0.66259 0.66375 0.67116 0.67274 0.67526 0.68153 0.68483 0.69405 0.69811 0.69832 0.70353 0.70599 0.71152 0.71685 0.72032 0.72292 0.72887 0.73287 0.74295 0.74478 0.74824 0.75028 0.75625 0.76228 0.77151 0.77553 0.78213 0.78349 0.78707 0.79715 0.80258 0.81259 0.81670 0.82481 0.83515 0.83957 0.84166 0.85196 0.85515 0.85738 0.85902 0.86491 0.87308 0.87561 0.88603 0.88898 0.90352 0.90803 0.91251 0.92345 0.93117 0.93429 0.94171 0.95210 0.96227 0.96681 0.97086 0.98385 1.00193 1.00691 1.01261 1.01921 1.02228 1.03325 1.04973 1.06759 1.07294 1.08790 1.08914 1.09868 1.10859 1.11513 1.12964 1.13583 1.14595 1.15618 1.16900 1.17212 1.17820 1.18669 1.20241 1.21052 1.22580 1.24110 1.25863 1.27495 1.28290 1.28901 1.30125 1.30323 1.31324 1.31814 1.33167 1.34026 1.35193 1.36013 1.37204 1.38977 1.40727 1.41731 1.43579 1.45080 1.45518 1.46093 1.46707 1.48130 1.49582 1.49915 1.50507 1.51632 1.51688 1.52778 1.53845 1.55293 1.55981 1.56084 1.56589 1.57312 1.58598 1.59073 1.59929 1.60077 1.61067 1.61288 1.61449 1.62582 1.63309 1.63846 1.64695 1.66017 1.66150 1.67087 1.67232 1.68413 1.69140 1.69841 1.70155 1.70750 1.71370 1.72006 1.72389 1.73275 1.74016 1.75102 1.75531 1.75909 1.77288 1.77472 1.78069 1.78858 1.79173 1.79989 1.81323 1.82194 1.82799 1.84347 1.85406 1.85719 1.87243 1.88370 1.89038 1.90002 1.90684 1.91095 1.91527 1.92278 1.93327 1.94527 1.94930 1.95797 1.96442 1.97951 1.98815 1.99845 2.01762 2.01773 2.03085 2.04139 2.05914 2.06670 2.06906 2.07572 2.08678 2.09332 2.10306 2.11996 2.12462 2.13086 2.14571 2.15542 2.17798 2.19254 2.20118 2.21417 2.22373 2.23806 2.25015 2.27055 2.27228 2.27571 2.28219 2.29088 2.29925 2.30419 2.32018 2.33298 2.34180 2.36081 2.37010 2.39493 2.40343 2.41297 2.41965 2.42865 2.43385 2.43914 2.45630 2.46068 2.47361 2.48398 2.49657 2.50999 2.53108 2.53180 2.53308 2.53875 2.55453 2.56672 2.57029 2.57717 2.58944 2.61098 2.61857 2.62067 2.62438 2.63526 2.63866 2.64328 2.65156 2.65723 2.67452 2.67604 2.68808 2.68976 2.70158 2.70934 2.72542 2.74213 2.75264 2.75893 2.76633 2.76948 2.77820 2.79058 2.80494 2.81068 2.81713 2.81920 2.83004 2.84486 2.85641 2.85940 2.86607 2.87352 2.89583 2.89896 2.90588 2.91448 2.92694 2.93614 2.94781 2.94817 2.95830 2.98196 3.00465 3.01185 3.02697 3.04410 3.06320 3.07825 3.09062 3.10480 3.11722 3.12545 3.13172 3.14633 3.16397 3.18508 3.20465 3.22707 3.24677 3.25405 3.26289 3.28945 3.31814 3.32982 3.36312 3.38982 3.41243 3.45694 3.49090 3.50003 3.50227 3.59958 3.60108 3.66549 3.67319 3.68027 3.69655 3.73670 3.77717 3.78284 3.79869 3.80591 3.81168 3.83112 3.84487 3.84876 3.86914 3.88880 3.89800 3.93723 3.96686 3.99014 4.04038 4.09654 4.12310 4.14742 4.15199 4.18240 4.24592 4.29509 4.33855 4.34228 4.38883 4.41859 4.45258 4.74117 4.82346 4.83405 5.11702 5.21638 5.42890 5.47255 5.67400 9.77107 23.56147 23.75078 23.80400 23.83442 23.88368 23.89581 23.90869 23.91811 23.93190 23.95627 23.96014 23.98074 23.99552 24.00391 24.06428 24.08957 24.16879 25.82556 26.11555 26.57290 35.44419 35.48871 35.63478 49.98381 215.76268 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 Cl O N N N 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 0.340816 -0.289428 0.234666 -0.124257 -0.144964 0.652871 0.287384 -0.015593 -0.550604 -0.583477 -0.627373 -0.524026 -0.686244 -0.446559 0.619739 -0.078859 -0.756744 -0.359088 -0.712716 -0.570910 0.056751 0.761142 0.195132 0.177570 0.166739 0.170452 0.182785 0.255804 0.229744 0.157267 0.170478 0.169319 0.159434 0.173371 0.163144 0.165667 0.156033 0.292594 0.231003 0.162806 0.153410 0.178709 0.177694 0.221937 0.406378 1.00000 13.7947 4.0783 -1.4016 14.4531 -129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841 -7.2307 2.3409 4.8898 14.0312 1.0770 -1.4841 205.2176 14.4132 -15.1443 63.4678 36.0022 -11.2439 30.5078 27.6147 -40.6542 -31.4973 -8613.2177 -2997.6436 -754.3841 151.4200 56.3990 110.4931 -198.3195 -47.3798 31.5002 -1725.1780 -1396.9013 -522.4067 12.4878 -82.1317 72.3232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_cis CONF50 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.510885 RMSD=2.212e-09 Dipole=-3.5431969,-4.0141437,-1.9147349 Quadrupole=-12.4140453,8.5974986,3.8165468,1.2837218,-2.6227464,1.8526021 PG=C01 [X(C17H23Cl1N3O1)] 0 4.7946669228 3.2582521081 1.7412896097 0 -2.2372405246 -0.7671797984 -1.9005682939 0 -1.0603176049 -2.8154841719 -0.3960666146 0 -0.7862181851 -3.0416812366 -1.7024689009 0 0.7666746723 -4.0431816728 -0.5228336352 0 -2.2435089442 -0.6081684831 -0.4653509395 0 -3.5258420248 0.1664025711 0.0084070944 0 -1.0522941249 0.2694176274 0.0371171276 0 -3.1022832428 1.6243490321 -0.2706702169 0 -1.6263300794 1.7132718232 0.1568962728 0 -2.2333433827 -2.0486418774 0.0557612714 0 0.2224951358 0.1951546289 -0.8292111763 0 -3.7727382731 -0.0230768041 1.5193341854 0 -4.7895980693 -0.232154658 -0.7579544657 0 1.3749656742 0.9551482341 -0.2112931922 0 -0.1071113503 -3.4445271431 0.2927373598 0 2.0663178946 0.4251825111 0.8852235537 0 1.7662561802 2.2062232032 -0.6966112943 0 3.1125003341 1.1188309077 1.487837619 0 2.8106079877 2.9195512032 -0.1080774565 0 0.3275666154 -3.7701725452 -1.7522149104 0 3.469844387 2.3651160641 0.9820922286 0 -0.7943868503 -0.0929043732 1.0356910274 0 -3.7441469446 2.3353338613 0.2547562343 0 -3.204412562 1.8393088444 -1.3404748094 0 -1.0718661774 2.4175097164 -0.4657457967 0 -1.5377757053 2.0683049915 1.1854003245 0 -3.1183149879 -2.5831872317 -0.2915707151 0 -2.1940017101 -2.0821184437 1.1408098811 0 0.0109834548 0.5989253827 -1.822688313 0 0.5309147546 -0.8431036729 -0.9688613845 0 -4.556874371 0.666571494 1.8430603358 0 -4.1165943158 -1.0352840657 1.7487287422 0 -2.8852053405 0.180832909 2.1232781373 0 -5.6312233688 0.3796485916 -0.4194819999 0 -4.6760062322 -0.0832498993 -1.8331859824 0 -5.0540361464 -1.2800543366 -0.5854848736 0 -2.2112057978 0.0917815273 -2.3386541979 0 -0.0868395429 -3.4469373813 1.3712894123 0 1.7900196156 -0.5482317052 1.2773120608 0 1.2533778659 2.6369863312 -1.5497398753 0 3.6416206741 0.6967036229 2.3333123162 0 3.1032098064 3.888167616 -0.494294284 0 0.780203066 -4.0752598666 -2.6827518882 0 -1.3125577068 -2.5346743392 -2.4166485131 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7947,3.2583,1.7413;-2.2372,-.7672,-1.9006;-1.0603,-2.8155,-.3961;-.7862,-3.0417,-1.7025;.7667,-4.0432,-.5228;-2.2435,-.6082,-.4654;-3.5258,.1664,.0084;-1.0523,.2694,.0371;-3.1023,1.6243,-.2707;-1.6263,1.7133,.1569;-2.2333,-2.0486,.0558;.2225,.1952,-.8292;-3.7727,-.0231,1.5193;-4.7896,-.2322,-.758;1.375,.9551,-.2113;-.1071,-3.4445,.2927;2.0663,.4252,.8852;1.7663,2.2062,-.6966;3.1125,1.1188,1.4878;2.8106,2.9196,-.1081;.3276,-3.7702,-1.7522;3.4698,2.3651,.9821;-.7944,-.0929,1.0357;-3.7441,2.3353,.2548;-3.2044,1.8393,-1.3405;-1.0719,2.4175,-.4657;-1.5378,2.0683,1.1854;-3.1183,-2.5832,-.2916;-2.194,-2.0821,1.1408;.011,.5989,-1.8227;.5309,-.8431,-.9689;-4.5569,.6666,1.8431;-4.1166,-1.0353,1.7487;-2.8852,.1808,2.1233;-5.6312,.3796,-.4195;-4.676,-.0833,-1.8332;-5.054,-1.2801,-.5855;-2.2112,.0918,-2.3387;-.0868,-3.4469,1.3713;1.79,-.5482,1.2773;1.2534,2.637,-1.5497;3.6416,.6967,2.3333;3.1032,3.8882,-.4943;.7802,-4.0753,-2.6828;-1.3126,-2.5347,-2.4166; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 652 A 630 A 630 993 652 85 85 1995.3617764217 45 45 45 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 -0.0569225483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.883409 0.000000 8.702839 2.800754 0.000000 9.093674 2.705192 1.353877 0.000000 8.640712 4.653369 2.204816 2.192263 0.000000 8.327928 1.444013 2.505391 3.094534 4.567694 0.000000 9.043964 2.485208 3.890252 4.552410 6.035604 1.571237 0.000000 6.784120 2.496649 3.115178 3.749711 4.713884 1.562570 2.475859 0.000000 8.311404 3.020642 4.888504 5.402411 6.866828 2.399902 1.543663 2.476495 0.000000 6.791647 3.280093 4.597365 5.174225 6.270986 2.481368 2.454180 1.558390 1.539207 0.000000 8.966441 2.338672 1.472476 2.484285 3.648708 1.531870 2.564998 2.601658 3.788466 3.811914 0.000000 6.074109 2.850297 3.301086 3.501027 4.284098 2.618950 3.840893 1.543090 3.661791 2.587517 3.442229 0.000000 9.176972 3.821933 4.338609 5.330224 6.398278 2.572907 1.542647 3.111806 2.523418 3.078670 2.935080 4.639524 0.000000 10.501776 2.847165 4.551053 4.981225 6.741764 2.590284 1.530764 3.853720 2.555598 3.824644 3.239784 5.030780 2.502751 0.000000 4.561932 4.343742 4.492484 4.782151 5.044837 3.949919 4.968733 2.534467 4.527374 3.117385 4.702549 1.512482 5.518229 6.301617 0.000000 8.429293 4.064016 1.333697 2.145768 1.336804 3.630953 4.980700 3.840846 5.914557 5.378603 2.554509 3.822917 5.162139 5.774857 4.669876 0.000000 4.025298 5.263362 4.681824 5.181916 4.861890 4.633193 5.666395 3.235628 5.430334 3.978101 5.029404 2.528217 5.890468 7.080657 1.400422 4.477665 0.000000 4.027580 5.130168 5.770389 5.921771 6.331226 4.904335 5.715262 3.497685 4.921654 3.532863 5.887847 2.538735 6.368725 6.994903 1.397795 6.034840 2.400905 0.000000 2.733321 6.607424 6.036583 6.533600 6.015985 5.956871 6.867563 4.491281 6.478536 4.957951 6.376658 3.817594 6.979359 8.325377 2.435747 5.711252 1.392404 2.786864 0.000000 2.733380 6.502752 6.925145 7.142516 7.268379 6.173860 6.909703 4.686822 6.055268 4.605621 7.081753 3.826317 7.392427 8.253407 2.435283 7.012505 2.786125 1.394948 2.425011 0.000000 9.030964 3.951988 2.162589 1.331800 1.333690 4.273724 5.783180 4.628608 6.561990 6.126221 3.576410 4.072689 6.446415 6.300119 5.079384 2.115850 5.251699 6.237101 6.492777 7.322642 0.000000 1.768962 7.119819 7.018569 7.386095 7.116053 6.601357 7.397434 5.072935 6.731345 5.203541 7.270880 4.305210 7.645070 8.831306 2.792972 6.857243 2.396375 2.396978 1.391654 1.389410 7.415667 0.000000 6.554818 3.340373 3.087570 4.024037 4.524445 2.149088 2.929744 1.093135 3.159418 2.174093 2.618352 2.143569 3.018172 4.381583 2.712835 3.501100 2.911131 3.852759 4.115399 4.835192 4.749053 4.922236 0.000000 8.716244 4.067159 5.844436 6.441457 7.850963 3.381520 2.193766 3.400213 1.092502 2.209454 4.641268 4.635688 2.676205 2.951364 5.322352 6.829075 6.148794 5.593417 7.072056 6.590734 7.608153 7.250626 3.899652 0.000000 8.688840 2.836002 5.211156 5.459191 7.144352 2.771159 2.172882 2.998988 1.095956 2.179071 4.243655 3.835144 3.459766 2.672659 4.798697 6.338736 5.893563 5.025608 6.958579 6.234276 6.641588 7.086360 3.897157 1.755596 0.000000 6.324086 3.682263 5.233471 5.604805 6.717442 3.244607 3.363674 2.206253 2.188550 1.091359 4.644083 2.597372 4.146289 4.574673 2.861858 5.989117 3.955083 2.855325 4.797080 3.931104 6.473085 4.767192 2.938279 2.768928 2.376388 0.000000 6.467211 4.248815 5.155618 5.917481 6.751209 3.222817 2.992483 2.188662 2.182870 1.091655 4.325408 3.265870 3.079034 4.432053 3.416714 5.764978 3.972335 3.804946 4.755842 4.615858 6.796831 5.020527 2.290386 2.409456 3.034825 1.750800 0.000000 10.043417 2.581288 2.073701 2.763969 4.156707 2.167068 2.795766 3.537490 4.207619 4.570197 1.090666 4.378271 3.203406 2.921995 5.719776 3.186012 6.108646 6.852849 7.462861 8.091102 3.926387 8.337372 3.655650 4.988185 4.545996 5.406039 5.129905 0.000000 8.815987 3.313746 2.045741 3.314642 3.921617 2.180535 2.848154 2.837491 4.068802 3.961732 1.086278 3.860882 2.622087 3.710093 4.877571 2.632583 4.949970 6.119611 6.206889 7.184883 4.192544 7.202933 2.434532 4.764654 4.749242 4.907837 4.202218 1.776834 0.000000 6.531277 2.631885 3.852418 3.728807 4.879534 2.895199 4.006135 2.167490 3.626663 2.800235 3.946541 1.093053 5.086507 4.986977 2.141013 4.564918 3.404023 2.632952 4.566102 4.020335 4.381120 4.790610 3.049194 4.629459 3.479921 2.514181 3.688676 4.718333 4.564239 0.000000 6.507351 2.921733 2.598153 2.665851 3.239602 2.829513 4.293184 2.180882 4.447013 3.529319 3.185011 1.092065 5.038352 5.359627 2.126039 2.960762 2.720964 3.301300 4.068064 4.482803 3.036894 4.768249 2.517430 5.465881 4.613687 3.667919 4.170926 4.099206 3.662109 1.754650 0.000000 9.704560 4.631533 5.418885 6.367084 7.491289 3.507903 2.163134 3.962480 2.738801 3.539325 3.995700 5.495966 1.093290 2.761729 6.284136 6.253401 6.696447 6.985874 7.690906 7.947493 7.514550 8.249517 3.922367 2.442950 3.652309 4.532290 3.392982 4.145725 3.692102 5.857270 6.005965 0.000000 9.891667 4.113541 4.136434 5.198827 6.168773 2.931386 2.195850 3.744569 3.490050 4.036076 2.727575 5.194945 1.093354 2.716875 6.161229 4.899012 6.411475 7.148076 7.547721 8.189907 6.283851 8.348922 3.526126 3.705636 4.317237 5.108429 4.074299 2.748707 2.271957 5.697592 5.387167 1.760414 0.000000 8.282322 4.184486 4.319170 5.424637 6.179032 2.781240 2.209820 2.778395 2.803899 2.792811 3.109680 4.286630 1.092722 3.478329 4.919232 4.920561 5.109801 5.804315 6.103777 6.702374 6.399359 6.816161 2.372615 2.978427 3.853572 3.872204 2.501546 3.677722 2.562022 4.912572 4.720132 1.763219 1.770747 0.000000 11.029709 3.876590 5.576971 6.068412 7.778509 3.529093 2.158980 4.602958 2.822581 4.260274 4.203337 5.870940 2.715725 1.094166 7.032868 6.756285 7.807463 7.624689 8.979809 8.821145 7.382708 9.419975 5.073049 2.800064 2.977960 4.994272 4.709939 3.887090 4.506584 5.818210 6.306258 2.521041 2.999546 3.747769 0.000000 10.660026 2.533748 4.754326 4.888748 6.857176 2.839640 2.185559 4.093128 2.798920 4.060596 3.660258 5.008072 3.472593 1.091420 6.350045 6.057436 7.287468 6.930818 8.551902 8.248770 6.215762 8.959641 4.826750 3.328275 2.470746 4.594945 4.856907 3.324555 4.358953 4.736385 5.332585 3.753826 3.748256 4.350898 1.767844 0.000000 11.090855 3.150686 4.282898 4.750290 6.443561 2.892218 2.186395 4.336178 3.513404 4.610889 2.993030 5.484289 2.766221 1.094425 6.816760 5.470675 7.467949 7.660474 8.760459 8.928451 6.043475 9.402186 4.709793 3.936095 3.704260 5.435439 5.168330 2.351926 3.435578 5.542171 5.615121 3.151881 2.527303 3.765025 1.765026 1.769747 0.000000 8.703719 0.964578 3.681085 3.500559 5.409519 2.000060 2.691196 2.649324 2.723847 3.032999 3.211717 2.865660 4.163610 3.041653 4.258133 4.884354 5.366726 4.794515 6.636167 6.179836 4.658752 6.962021 3.664381 3.756223 2.244253 3.196075 4.096232 3.488389 4.102780 2.336994 3.204617 4.829004 4.648385 4.513429 3.932252 2.522177 3.610709 0.000000 8.302143 4.744510 2.114223 3.178263 2.161411 4.010371 5.171113 4.064900 6.124286 5.520194 2.879813 4.266465 5.032950 6.081484 4.901000 1.078745 4.457091 6.298286 5.576343 7.149539 3.167411 6.825060 3.444240 6.932330 6.709495 6.223883 5.705933 3.563848 2.521108 5.155586 3.554979 6.093007 4.711418 4.642958 6.970639 6.530200 5.761718 5.549698 0.000000 4.871601 5.134753 4.008123 4.661908 4.062319 4.394294 5.511734 3.207083 5.572341 4.247490 4.464400 2.728955 5.592731 6.894460 2.156007 3.599586 1.085177 3.388799 2.138311 3.871230 4.658080 3.375879 2.635310 6.323573 6.123521 4.474848 4.234257 5.540233 4.271284 3.753790 2.591831 6.486824 5.945380 4.806758 7.669089 7.190334 7.130686 5.430896 3.454552 0.000000 4.874174 4.888338 6.034367 6.035772 6.776139 4.892356 5.601120 3.666009 4.651154 3.472546 6.057225 2.746711 6.461965 6.736205 2.152859 6.498497 3.388509 1.084633 3.871435 2.140841 6.476867 3.375916 4.281366 5.321885 4.533429 2.574873 3.949041 6.924226 6.433773 2.402444 3.601444 7.010896 7.293975 6.054058 7.332857 6.529749 7.487087 4.370789 6.880605 4.292531 0.000000 2.870808 7.391191 6.472495 7.061785 6.236136 6.646048 7.553736 5.242893 7.288449 5.789776 6.873090 4.684392 7.493555 9.027965 3.417534 5.946993 2.156911 3.869894 1.083045 3.404705 6.901266 2.153811 4.688866 7.845704 7.853052 5.745682 5.479520 7.958921 6.572549 5.519368 4.790809 8.213195 7.970660 6.550549 9.678018 9.335467 9.383038 7.513240 5.656559 2.468487 4.954442 0.000000 2.873266 7.222899 7.891993 8.038043 8.268404 6.986077 7.618961 5.535880 6.609314 5.246215 8.001692 4.695640 8.162793 8.907468 3.416068 8.043258 3.869170 2.158081 3.405607 1.083050 8.242374 2.152632 5.777634 7.061067 6.685802 4.426614 5.260420 8.979248 8.147290 4.705912 5.406186 8.632427 9.022034 7.513796 9.413056 8.836345 9.657096 6.786547 8.213439 4.954260 2.470081 4.297754 0.000000 9.458777 4.545346 3.194289 2.117290 2.160199 5.106900 6.616348 5.443524 7.305982 6.882013 4.548417 4.688613 7.403174 7.035410 5.636209 3.168389 5.885450 6.661388 7.057762 7.725210 1.078822 7.883127 5.671447 8.378210 7.256789 7.106429 7.620959 4.810662 5.238142 4.814501 3.666933 8.452948 7.270357 7.392393 8.128652 6.813819 6.800739 5.141125 4.193066 5.398311 6.823625 7.491345 8.579154 0.000000 9.388538 2.060440 2.055537 1.021833 3.191447 2.895800 4.251510 3.735189 5.010570 4.976609 2.682701 3.511169 5.277553 4.488059 4.925976 3.101887 5.574936 5.908784 6.940767 7.216548 2.158225 7.644001 4.260210 6.063498 4.885590 5.328047 5.849179 2.789098 3.692866 3.453114 2.890656 6.238484 5.240340 5.518889 5.579680 4.202701 4.350390 2.777035 4.084493 5.217019 5.837947 7.586028 8.027911 2.612252 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.186,.4585;2.5417,-.2546,-1.419;2.3185,1.8576,.4067;2.4863,2.3849,-.829;1.4753,3.8948,.3974;2.1602,-.5971,-.0691;2.7161,-2.0116,.33;.6116,-.7292,.0919;1.6647,-2.9311,-.3273;.3078,-2.2481,-.0792;2.7927,.5133,.7757;-.2201,.1641,-.8522;2.6992,-2.2128,1.8594;4.1307,-2.2739,-.1927;-1.6999,.0901,-.5479;1.7128,2.8012,1.1287;-2.227,.7482,.5702;-2.573,-.6477,-1.3523;-3.581,.6719,.8858;-3.9328,-.7391,-1.0548;1.9561,3.6064,-.8127;-4.4193,-.0779,.0662;.376,-.4346,1.1179;1.7134,-3.9459,.0743;1.8634,-3.0083,-1.4023;-.386,-2.4274,-.9024;-.1681,-2.6396,.8218;3.8765,.5114,.6533;2.548,.4047,1.8285;-.0456,-.1395,-1.8876;.0959,1.2063,-.7707;2.9193,-3.2597,2.085;3.4628,-1.6072,2.355;1.7315,-1.9759,2.308;4.4358,-3.291,.0713;4.1867,-2.1766,-1.2783;4.8592,-1.5867,.2487;2.1649,-.8805,-2.0489;1.4691,2.6576,2.1697;-1.574,1.3358,1.2073;-2.1931,-1.161,-2.2291;-3.9772,1.1882,1.7515;-4.598,-1.3146,-1.6867;1.9379,4.2427,-1.6838;2.8082,1.7815,-1.5883; 0.3829821 0.1472002 0.1186301 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= 630 RedAO= T EigKep= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.77D-07 NBFU= 628 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= 645 643 644 644 645 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51088497915 -1361.51088498 1 1.356319833801e+03 -7.155918758110e+03 2.442789049555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3129 287.47 0.0004 0.000 85 86 0.70552 -1361.35238725 2 Singlet-A 4.9260 251.69 0.0004 0.000 84 86 0.70499 3 Singlet-A 5.0839 243.87 0.0090 0.000 84 87 0.17580 84 88 -0.31152 85 87 0.54939 85 88 0.25458 4 Singlet-A 5.2439 236.44 0.0172 0.000 83 86 0.70330 5 Singlet-A 5.5827 222.09 0.2200 0.000 84 87 0.25570 85 87 -0.30159 85 88 0.57353 6 Singlet-A 5.7774 214.60 0.0007 0.000 85 89 0.50349 85 90 0.36142 85 91 -0.27493 85 92 0.15962 7 Singlet-A 5.9057 209.94 0.0001 0.000 85 89 0.49179 85 90 -0.36075 85 91 0.26357 85 92 -0.21429 8 Singlet-A 5.9841 207.19 0.0767 0.000 75 86 0.15133 82 86 0.67530 9 Singlet-A 6.0554 204.75 0.0035 0.000 85 90 0.41628 85 91 0.22446 85 92 -0.33171 85 93 0.37936 10 Singlet-A 6.1017 203.20 0.0112 0.000 74 86 -0.29348 75 86 0.59551 80 86 0.13837 82 86 -0.14463 PT31449.900S 2024-12-24T04:13:33.000 -101.56226 -19.15235 -14.47411 -14.46147 -14.36667 -10.30179 -10.29996 -10.25914 -10.25322 -10.24505 -10.19676 -10.19631 -10.19401 -10.19336 -10.19040 -10.18966 -10.18884 -10.18398 -10.16953 -10.16931 -10.16555 -10.16142 -9.47681 -7.24123 -7.23175 -7.23142 -1.17060 -1.05672 -0.97696 -0.93454 -0.90172 -0.86485 -0.85096 -0.79909 -0.79686 -0.76778 -0.75676 -0.71837 -0.71563 -0.69580 -0.69251 -0.68465 -0.64821 -0.63196 -0.62042 -0.59848 -0.58823 -0.56817 -0.55461 -0.54095 -0.52359 -0.51989 -0.50974 -0.49133 -0.48965 -0.48521 -0.47300 -0.46766 -0.45868 -0.44435 -0.44105 -0.43095 -0.42750 -0.42538 -0.41739 -0.40474 -0.39696 -0.39288 -0.38433 -0.37745 -0.37193 -0.36418 -0.36074 -0.35760 -0.35051 -0.34909 -0.34109 -0.33636 -0.32992 -0.32741 -0.32571 -0.31860 -0.29636 -0.27511 -0.25310 -0.07632 -0.03371 -0.02980 -0.02012 -0.01358 0.00165 0.00257 0.00401 0.00470 0.01704 0.02254 0.02410 0.02593 0.03130 0.03489 0.03951 0.04273 0.04526 0.04964 0.05210 0.05584 0.05755 0.06093 0.06551 0.06808 0.06947 0.07351 0.07849 0.07989 0.08758 0.09210 0.09450 0.09907 0.10128 0.10411 0.10829 0.11345 0.11441 0.11591 0.11789 0.12179 0.12446 0.12602 0.12677 0.12926 0.13430 0.13714 0.13832 0.14202 0.14361 0.14745 0.14976 0.15732 0.15899 0.16094 0.16243 0.16576 0.16884 0.16995 0.17331 0.17704 0.17783 0.18126 0.18222 0.18632 0.19014 0.19083 0.19387 0.19591 0.19874 0.20368 0.20492 0.20800 0.21187 0.21267 0.21597 0.21777 0.22055 0.22194 0.22290 0.22728 0.22908 0.23099 0.23566 0.23867 0.24225 0.24308 0.24534 0.24693 0.24783 0.24992 0.25434 0.25903 0.26014 0.26191 0.26924 0.27075 0.27416 0.27857 0.28227 0.28603 0.28973 0.29131 0.29545 0.29650 0.29943 0.30172 0.30564 0.30903 0.31556 0.31588 0.32208 0.32323 0.32962 0.33139 0.33259 0.33525 0.34489 0.34919 0.35663 0.35949 0.36433 0.37134 0.37434 0.38471 0.39092 0.39595 0.40124 0.40583 0.41115 0.41661 0.42009 0.42333 0.42940 0.43648 0.44562 0.44972 0.45682 0.45928 0.47592 0.47861 0.48804 0.49939 0.50571 0.51306 0.52196 0.52666 0.52965 0.53323 0.53622 0.54451 0.54697 0.55494 0.56185 0.56891 0.57199 0.57778 0.58564 0.58781 0.59396 0.59773 0.60609 0.61361 0.61771 0.62432 0.62907 0.63423 0.63739 0.64328 0.64827 0.65335 0.65675 0.66259 0.66375 0.67116 0.67274 0.67526 0.68153 0.68483 0.69405 0.69811 0.69832 0.70353 0.70599 0.71152 0.71685 0.72032 0.72292 0.72887 0.73287 0.74295 0.74478 0.74824 0.75028 0.75625 0.76228 0.77151 0.77553 0.78213 0.78349 0.78707 0.79715 0.80258 0.81259 0.81670 0.82481 0.83515 0.83957 0.84166 0.85196 0.85515 0.85738 0.85902 0.86491 0.87308 0.87561 0.88603 0.88898 0.90352 0.90803 0.91251 0.92345 0.93117 0.93429 0.94171 0.95210 0.96227 0.96681 0.97086 0.98385 1.00193 1.00691 1.01261 1.01921 1.02228 1.03325 1.04973 1.06759 1.07294 1.08790 1.08914 1.09868 1.10859 1.11513 1.12964 1.13583 1.14595 1.15618 1.16900 1.17212 1.17820 1.18669 1.20241 1.21052 1.22580 1.24110 1.25863 1.27495 1.28290 1.28901 1.30125 1.30323 1.31324 1.31814 1.33167 1.34026 1.35193 1.36013 1.37204 1.38977 1.40727 1.41731 1.43579 1.45080 1.45518 1.46093 1.46707 1.48130 1.49582 1.49915 1.50507 1.51632 1.51688 1.52778 1.53845 1.55293 1.55981 1.56084 1.56589 1.57312 1.58598 1.59073 1.59929 1.60077 1.61067 1.61288 1.61449 1.62582 1.63309 1.63846 1.64695 1.66017 1.66150 1.67087 1.67232 1.68413 1.69140 1.69841 1.70155 1.70750 1.71370 1.72006 1.72389 1.73275 1.74016 1.75102 1.75531 1.75909 1.77288 1.77472 1.78069 1.78858 1.79173 1.79989 1.81323 1.82194 1.82799 1.84347 1.85406 1.85719 1.87243 1.88370 1.89038 1.90002 1.90684 1.91095 1.91527 1.92278 1.93327 1.94527 1.94930 1.95797 1.96442 1.97951 1.98815 1.99845 2.01762 2.01773 2.03085 2.04139 2.05914 2.06670 2.06906 2.07572 2.08678 2.09332 2.10306 2.11996 2.12462 2.13086 2.14571 2.15542 2.17798 2.19254 2.20118 2.21417 2.22373 2.23806 2.25015 2.27055 2.27228 2.27571 2.28219 2.29088 2.29925 2.30419 2.32018 2.33298 2.34180 2.36081 2.37010 2.39493 2.40343 2.41297 2.41965 2.42865 2.43385 2.43914 2.45630 2.46068 2.47361 2.48398 2.49657 2.50999 2.53108 2.53180 2.53308 2.53875 2.55453 2.56672 2.57029 2.57717 2.58944 2.61098 2.61857 2.62067 2.62438 2.63526 2.63866 2.64328 2.65156 2.65723 2.67452 2.67604 2.68808 2.68976 2.70158 2.70934 2.72542 2.74213 2.75264 2.75893 2.76633 2.76948 2.77820 2.79058 2.80494 2.81068 2.81713 2.81920 2.83004 2.84486 2.85641 2.85940 2.86607 2.87352 2.89583 2.89896 2.90588 2.91448 2.92694 2.93614 2.94781 2.94817 2.95830 2.98196 3.00465 3.01185 3.02697 3.04410 3.06320 3.07825 3.09062 3.10480 3.11722 3.12545 3.13172 3.14633 3.16397 3.18508 3.20465 3.22707 3.24677 3.25405 3.26289 3.28945 3.31814 3.32982 3.36312 3.38982 3.41243 3.45694 3.49090 3.50003 3.50227 3.59958 3.60108 3.66549 3.67319 3.68027 3.69655 3.73670 3.77717 3.78284 3.79869 3.80591 3.81168 3.83112 3.84487 3.84876 3.86914 3.88880 3.89800 3.93723 3.96686 3.99014 4.04038 4.09654 4.12310 4.14742 4.15199 4.18240 4.24592 4.29509 4.33855 4.34228 4.38883 4.41859 4.45258 4.74117 4.82346 4.83405 5.11702 5.21638 5.42890 5.47255 5.67400 9.77107 23.56147 23.75078 23.80400 23.83442 23.88368 23.89581 23.90869 23.91811 23.93190 23.95627 23.96014 23.98074 23.99552 24.00391 24.06428 24.08957 24.16879 25.82556 26.11555 26.57290 35.44419 35.48871 35.63478 49.98381 215.76268 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 Cl O N N N 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 0.340816 -0.289428 0.234666 -0.124257 -0.144964 0.652871 0.287384 -0.015593 -0.550604 -0.583477 -0.627373 -0.524026 -0.686244 -0.446559 0.619739 -0.078859 -0.756744 -0.359088 -0.712716 -0.570910 0.056751 0.761142 0.195132 0.177570 0.166739 0.170452 0.182785 0.255804 0.229744 0.157267 0.170478 0.169319 0.159434 0.173371 0.163144 0.165667 0.156033 0.292594 0.231003 0.162806 0.153410 0.178709 0.177694 0.221937 0.406378 1.00000 13.7947 4.0783 -1.4016 14.4531 -129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841 -7.2307 2.3409 4.8898 14.0312 1.0770 -1.4841 205.2176 14.4132 -15.1443 63.4678 36.0022 -11.2439 30.5078 27.6147 -40.6542 -31.4973 -8613.2177 -2997.6436 -754.3841 151.4200 56.3990 110.4931 -198.3195 -47.3798 31.5002 -1725.1780 -1396.9013 -522.4067 12.4878 -82.1317 72.3232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_cis CONF50 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.510885 RMSD=1.620e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 4.7946669228 3.2582521081 1.7412896097 0 -2.2372405246 -0.7671797984 -1.9005682939 0 -1.0603176049 -2.8154841719 -0.3960666146 0 -0.7862181851 -3.0416812366 -1.7024689009 0 0.7666746723 -4.0431816728 -0.5228336352 0 -2.2435089442 -0.6081684831 -0.4653509395 0 -3.5258420248 0.1664025711 0.0084070944 0 -1.0522941249 0.2694176274 0.0371171276 0 -3.1022832428 1.6243490321 -0.2706702169 0 -1.6263300794 1.7132718232 0.1568962728 0 -2.2333433827 -2.0486418774 0.0557612714 0 0.2224951358 0.1951546289 -0.8292111763 0 -3.7727382731 -0.0230768041 1.5193341854 0 -4.7895980693 -0.232154658 -0.7579544657 0 1.3749656742 0.9551482341 -0.2112931922 0 -0.1071113503 -3.4445271431 0.2927373598 0 2.0663178946 0.4251825111 0.8852235537 0 1.7662561802 2.2062232032 -0.6966112943 0 3.1125003341 1.1188309077 1.487837619 0 2.8106079877 2.9195512032 -0.1080774565 0 0.3275666154 -3.7701725452 -1.7522149104 0 3.469844387 2.3651160641 0.9820922286 0 -0.7943868503 -0.0929043732 1.0356910274 0 -3.7441469446 2.3353338613 0.2547562343 0 -3.204412562 1.8393088444 -1.3404748094 0 -1.0718661774 2.4175097164 -0.4657457967 0 -1.5377757053 2.0683049915 1.1854003245 0 -3.1183149879 -2.5831872317 -0.2915707151 0 -2.1940017101 -2.0821184437 1.1408098811 0 0.0109834548 0.5989253827 -1.822688313 0 0.5309147546 -0.8431036729 -0.9688613845 0 -4.556874371 0.666571494 1.8430603358 0 -4.1165943158 -1.0352840657 1.7487287422 0 -2.8852053405 0.180832909 2.1232781373 0 -5.6312233688 0.3796485916 -0.4194819999 0 -4.6760062322 -0.0832498993 -1.8331859824 0 -5.0540361464 -1.2800543366 -0.5854848736 0 -2.2112057978 0.0917815273 -2.3386541979 0 -0.0868395429 -3.4469373813 1.3712894123 0 1.7900196156 -0.5482317052 1.2773120608 0 1.2533778659 2.6369863312 -1.5497398753 0 3.6416206741 0.6967036229 2.3333123162 0 3.1032098064 3.888167616 -0.494294284 0 0.780203066 -4.0752598666 -2.6827518882 0 -1.3125577068 -2.5346743392 -2.4166485131 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7947,3.2583,1.7413;-2.2372,-.7672,-1.9006;-1.0603,-2.8155,-.3961;-.7862,-3.0417,-1.7025;.7667,-4.0432,-.5228;-2.2435,-.6082,-.4654;-3.5258,.1664,.0084;-1.0523,.2694,.0371;-3.1023,1.6243,-.2707;-1.6263,1.7133,.1569;-2.2333,-2.0486,.0558;.2225,.1952,-.8292;-3.7727,-.0231,1.5193;-4.7896,-.2322,-.758;1.375,.9551,-.2113;-.1071,-3.4445,.2927;2.0663,.4252,.8852;1.7663,2.2062,-.6966;3.1125,1.1188,1.4878;2.8106,2.9196,-.1081;.3276,-3.7702,-1.7522;3.4698,2.3651,.9821;-.7944,-.0929,1.0357;-3.7441,2.3353,.2548;-3.2044,1.8393,-1.3405;-1.0719,2.4175,-.4657;-1.5378,2.0683,1.1854;-3.1183,-2.5832,-.2916;-2.194,-2.0821,1.1408;.011,.5989,-1.8227;.5309,-.8431,-.9689;-4.5569,.6666,1.8431;-4.1166,-1.0353,1.7487;-2.8852,.1808,2.1233;-5.6312,.3796,-.4195;-4.676,-.0833,-1.8332;-5.054,-1.2801,-.5855;-2.2112,.0918,-2.3387;-.0868,-3.4469,1.3713;1.79,-.5482,1.2773;1.2534,2.637,-1.5497;3.6416,.6967,2.3333;3.1032,3.8882,-.4943;.7802,-4.0753,-2.6828;-1.3126,-2.5347,-2.4166; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1205 A 1073 A 1073 1546 1205 85 85 1995.3617764217 45 45 45 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 -0.0569225483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.883409 0.000000 8.702839 2.800754 0.000000 9.093674 2.705192 1.353877 0.000000 8.640712 4.653369 2.204816 2.192263 0.000000 8.327928 1.444013 2.505391 3.094534 4.567694 0.000000 9.043964 2.485208 3.890252 4.552410 6.035604 1.571237 0.000000 6.784120 2.496649 3.115178 3.749711 4.713884 1.562570 2.475859 0.000000 8.311404 3.020642 4.888504 5.402411 6.866828 2.399902 1.543663 2.476495 0.000000 6.791647 3.280093 4.597365 5.174225 6.270986 2.481368 2.454180 1.558390 1.539207 0.000000 8.966441 2.338672 1.472476 2.484285 3.648708 1.531870 2.564998 2.601658 3.788466 3.811914 0.000000 6.074109 2.850297 3.301086 3.501027 4.284098 2.618950 3.840893 1.543090 3.661791 2.587517 3.442229 0.000000 9.176972 3.821933 4.338609 5.330224 6.398278 2.572907 1.542647 3.111806 2.523418 3.078670 2.935080 4.639524 0.000000 10.501776 2.847165 4.551053 4.981225 6.741764 2.590284 1.530764 3.853720 2.555598 3.824644 3.239784 5.030780 2.502751 0.000000 4.561932 4.343742 4.492484 4.782151 5.044837 3.949919 4.968733 2.534467 4.527374 3.117385 4.702549 1.512482 5.518229 6.301617 0.000000 8.429293 4.064016 1.333697 2.145768 1.336804 3.630953 4.980700 3.840846 5.914557 5.378603 2.554509 3.822917 5.162139 5.774857 4.669876 0.000000 4.025298 5.263362 4.681824 5.181916 4.861890 4.633193 5.666395 3.235628 5.430334 3.978101 5.029404 2.528217 5.890468 7.080657 1.400422 4.477665 0.000000 4.027580 5.130168 5.770389 5.921771 6.331226 4.904335 5.715262 3.497685 4.921654 3.532863 5.887847 2.538735 6.368725 6.994903 1.397795 6.034840 2.400905 0.000000 2.733321 6.607424 6.036583 6.533600 6.015985 5.956871 6.867563 4.491281 6.478536 4.957951 6.376658 3.817594 6.979359 8.325377 2.435747 5.711252 1.392404 2.786864 0.000000 2.733380 6.502752 6.925145 7.142516 7.268379 6.173860 6.909703 4.686822 6.055268 4.605621 7.081753 3.826317 7.392427 8.253407 2.435283 7.012505 2.786125 1.394948 2.425011 0.000000 9.030964 3.951988 2.162589 1.331800 1.333690 4.273724 5.783180 4.628608 6.561990 6.126221 3.576410 4.072689 6.446415 6.300119 5.079384 2.115850 5.251699 6.237101 6.492777 7.322642 0.000000 1.768962 7.119819 7.018569 7.386095 7.116053 6.601357 7.397434 5.072935 6.731345 5.203541 7.270880 4.305210 7.645070 8.831306 2.792972 6.857243 2.396375 2.396978 1.391654 1.389410 7.415667 0.000000 6.554818 3.340373 3.087570 4.024037 4.524445 2.149088 2.929744 1.093135 3.159418 2.174093 2.618352 2.143569 3.018172 4.381583 2.712835 3.501100 2.911131 3.852759 4.115399 4.835192 4.749053 4.922236 0.000000 8.716244 4.067159 5.844436 6.441457 7.850963 3.381520 2.193766 3.400213 1.092502 2.209454 4.641268 4.635688 2.676205 2.951364 5.322352 6.829075 6.148794 5.593417 7.072056 6.590734 7.608153 7.250626 3.899652 0.000000 8.688840 2.836002 5.211156 5.459191 7.144352 2.771159 2.172882 2.998988 1.095956 2.179071 4.243655 3.835144 3.459766 2.672659 4.798697 6.338736 5.893563 5.025608 6.958579 6.234276 6.641588 7.086360 3.897157 1.755596 0.000000 6.324086 3.682263 5.233471 5.604805 6.717442 3.244607 3.363674 2.206253 2.188550 1.091359 4.644083 2.597372 4.146289 4.574673 2.861858 5.989117 3.955083 2.855325 4.797080 3.931104 6.473085 4.767192 2.938279 2.768928 2.376388 0.000000 6.467211 4.248815 5.155618 5.917481 6.751209 3.222817 2.992483 2.188662 2.182870 1.091655 4.325408 3.265870 3.079034 4.432053 3.416714 5.764978 3.972335 3.804946 4.755842 4.615858 6.796831 5.020527 2.290386 2.409456 3.034825 1.750800 0.000000 10.043417 2.581288 2.073701 2.763969 4.156707 2.167068 2.795766 3.537490 4.207619 4.570197 1.090666 4.378271 3.203406 2.921995 5.719776 3.186012 6.108646 6.852849 7.462861 8.091102 3.926387 8.337372 3.655650 4.988185 4.545996 5.406039 5.129905 0.000000 8.815987 3.313746 2.045741 3.314642 3.921617 2.180535 2.848154 2.837491 4.068802 3.961732 1.086278 3.860882 2.622087 3.710093 4.877571 2.632583 4.949970 6.119611 6.206889 7.184883 4.192544 7.202933 2.434532 4.764654 4.749242 4.907837 4.202218 1.776834 0.000000 6.531277 2.631885 3.852418 3.728807 4.879534 2.895199 4.006135 2.167490 3.626663 2.800235 3.946541 1.093053 5.086507 4.986977 2.141013 4.564918 3.404023 2.632952 4.566102 4.020335 4.381120 4.790610 3.049194 4.629459 3.479921 2.514181 3.688676 4.718333 4.564239 0.000000 6.507351 2.921733 2.598153 2.665851 3.239602 2.829513 4.293184 2.180882 4.447013 3.529319 3.185011 1.092065 5.038352 5.359627 2.126039 2.960762 2.720964 3.301300 4.068064 4.482803 3.036894 4.768249 2.517430 5.465881 4.613687 3.667919 4.170926 4.099206 3.662109 1.754650 0.000000 9.704560 4.631533 5.418885 6.367084 7.491289 3.507903 2.163134 3.962480 2.738801 3.539325 3.995700 5.495966 1.093290 2.761729 6.284136 6.253401 6.696447 6.985874 7.690906 7.947493 7.514550 8.249517 3.922367 2.442950 3.652309 4.532290 3.392982 4.145725 3.692102 5.857270 6.005965 0.000000 9.891667 4.113541 4.136434 5.198827 6.168773 2.931386 2.195850 3.744569 3.490050 4.036076 2.727575 5.194945 1.093354 2.716875 6.161229 4.899012 6.411475 7.148076 7.547721 8.189907 6.283851 8.348922 3.526126 3.705636 4.317237 5.108429 4.074299 2.748707 2.271957 5.697592 5.387167 1.760414 0.000000 8.282322 4.184486 4.319170 5.424637 6.179032 2.781240 2.209820 2.778395 2.803899 2.792811 3.109680 4.286630 1.092722 3.478329 4.919232 4.920561 5.109801 5.804315 6.103777 6.702374 6.399359 6.816161 2.372615 2.978427 3.853572 3.872204 2.501546 3.677722 2.562022 4.912572 4.720132 1.763219 1.770747 0.000000 11.029709 3.876590 5.576971 6.068412 7.778509 3.529093 2.158980 4.602958 2.822581 4.260274 4.203337 5.870940 2.715725 1.094166 7.032868 6.756285 7.807463 7.624689 8.979809 8.821145 7.382708 9.419975 5.073049 2.800064 2.977960 4.994272 4.709939 3.887090 4.506584 5.818210 6.306258 2.521041 2.999546 3.747769 0.000000 10.660026 2.533748 4.754326 4.888748 6.857176 2.839640 2.185559 4.093128 2.798920 4.060596 3.660258 5.008072 3.472593 1.091420 6.350045 6.057436 7.287468 6.930818 8.551902 8.248770 6.215762 8.959641 4.826750 3.328275 2.470746 4.594945 4.856907 3.324555 4.358953 4.736385 5.332585 3.753826 3.748256 4.350898 1.767844 0.000000 11.090855 3.150686 4.282898 4.750290 6.443561 2.892218 2.186395 4.336178 3.513404 4.610889 2.993030 5.484289 2.766221 1.094425 6.816760 5.470675 7.467949 7.660474 8.760459 8.928451 6.043475 9.402186 4.709793 3.936095 3.704260 5.435439 5.168330 2.351926 3.435578 5.542171 5.615121 3.151881 2.527303 3.765025 1.765026 1.769747 0.000000 8.703719 0.964578 3.681085 3.500559 5.409519 2.000060 2.691196 2.649324 2.723847 3.032999 3.211717 2.865660 4.163610 3.041653 4.258133 4.884354 5.366726 4.794515 6.636167 6.179836 4.658752 6.962021 3.664381 3.756223 2.244253 3.196075 4.096232 3.488389 4.102780 2.336994 3.204617 4.829004 4.648385 4.513429 3.932252 2.522177 3.610709 0.000000 8.302143 4.744510 2.114223 3.178263 2.161411 4.010371 5.171113 4.064900 6.124286 5.520194 2.879813 4.266465 5.032950 6.081484 4.901000 1.078745 4.457091 6.298286 5.576343 7.149539 3.167411 6.825060 3.444240 6.932330 6.709495 6.223883 5.705933 3.563848 2.521108 5.155586 3.554979 6.093007 4.711418 4.642958 6.970639 6.530200 5.761718 5.549698 0.000000 4.871601 5.134753 4.008123 4.661908 4.062319 4.394294 5.511734 3.207083 5.572341 4.247490 4.464400 2.728955 5.592731 6.894460 2.156007 3.599586 1.085177 3.388799 2.138311 3.871230 4.658080 3.375879 2.635310 6.323573 6.123521 4.474848 4.234257 5.540233 4.271284 3.753790 2.591831 6.486824 5.945380 4.806758 7.669089 7.190334 7.130686 5.430896 3.454552 0.000000 4.874174 4.888338 6.034367 6.035772 6.776139 4.892356 5.601120 3.666009 4.651154 3.472546 6.057225 2.746711 6.461965 6.736205 2.152859 6.498497 3.388509 1.084633 3.871435 2.140841 6.476867 3.375916 4.281366 5.321885 4.533429 2.574873 3.949041 6.924226 6.433773 2.402444 3.601444 7.010896 7.293975 6.054058 7.332857 6.529749 7.487087 4.370789 6.880605 4.292531 0.000000 2.870808 7.391191 6.472495 7.061785 6.236136 6.646048 7.553736 5.242893 7.288449 5.789776 6.873090 4.684392 7.493555 9.027965 3.417534 5.946993 2.156911 3.869894 1.083045 3.404705 6.901266 2.153811 4.688866 7.845704 7.853052 5.745682 5.479520 7.958921 6.572549 5.519368 4.790809 8.213195 7.970660 6.550549 9.678018 9.335467 9.383038 7.513240 5.656559 2.468487 4.954442 0.000000 2.873266 7.222899 7.891993 8.038043 8.268404 6.986077 7.618961 5.535880 6.609314 5.246215 8.001692 4.695640 8.162793 8.907468 3.416068 8.043258 3.869170 2.158081 3.405607 1.083050 8.242374 2.152632 5.777634 7.061067 6.685802 4.426614 5.260420 8.979248 8.147290 4.705912 5.406186 8.632427 9.022034 7.513796 9.413056 8.836345 9.657096 6.786547 8.213439 4.954260 2.470081 4.297754 0.000000 9.458777 4.545346 3.194289 2.117290 2.160199 5.106900 6.616348 5.443524 7.305982 6.882013 4.548417 4.688613 7.403174 7.035410 5.636209 3.168389 5.885450 6.661388 7.057762 7.725210 1.078822 7.883127 5.671447 8.378210 7.256789 7.106429 7.620959 4.810662 5.238142 4.814501 3.666933 8.452948 7.270357 7.392393 8.128652 6.813819 6.800739 5.141125 4.193066 5.398311 6.823625 7.491345 8.579154 0.000000 9.388538 2.060440 2.055537 1.021833 3.191447 2.895800 4.251510 3.735189 5.010570 4.976609 2.682701 3.511169 5.277553 4.488059 4.925976 3.101887 5.574936 5.908784 6.940767 7.216548 2.158225 7.644001 4.260210 6.063498 4.885590 5.328047 5.849179 2.789098 3.692866 3.453114 2.890656 6.238484 5.240340 5.518889 5.579680 4.202701 4.350390 2.777035 4.084493 5.217019 5.837947 7.586028 8.027911 2.612252 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:-6.1408,-.186,.4585;2.5417,-.2546,-1.419;2.3185,1.8576,.4067;2.4863,2.3849,-.829;1.4753,3.8948,.3974;2.1602,-.5971,-.0691;2.7161,-2.0116,.33;.6116,-.7292,.0919;1.6647,-2.9311,-.3273;.3078,-2.2481,-.0792;2.7927,.5133,.7757;-.2201,.1641,-.8522;2.6992,-2.2128,1.8594;4.1307,-2.2739,-.1927;-1.6999,.0901,-.5479;1.7128,2.8012,1.1287;-2.227,.7482,.5702;-2.573,-.6477,-1.3523;-3.581,.6719,.8858;-3.9328,-.7391,-1.0548;1.9561,3.6064,-.8127;-4.4193,-.0779,.0662;.376,-.4346,1.1179;1.7134,-3.9459,.0743;1.8634,-3.0083,-1.4023;-.386,-2.4274,-.9024;-.1681,-2.6396,.8218;3.8765,.5114,.6533;2.548,.4047,1.8285;-.0456,-.1395,-1.8876;.0959,1.2063,-.7707;2.9193,-3.2597,2.085;3.4628,-1.6072,2.355;1.7315,-1.9759,2.308;4.4358,-3.291,.0713;4.1867,-2.1766,-1.2783;4.8592,-1.5867,.2487;2.1649,-.8805,-2.0489;1.4691,2.6576,2.1697;-1.574,1.3358,1.2073;-2.1931,-1.161,-2.2291;-3.9772,1.1882,1.7515;-4.598,-1.3146,-1.6867;1.9379,4.2427,-1.6838;2.8082,1.7815,-1.5883; 0.3829821 0.1472002 0.1186301 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= 1073 RedAO= T EigKep= 1.22D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 8.52D-07 NBFU= 1069 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= 1186 1186 1186 1186 1186 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51733352854 -1361.57435734426 -0.057023815723 -1361.57431948238 0.000037861877 -1361.57462918633 -0.000309703945 -1361.57465794746 -0.000028761127 -1361.57466180390 -0.000003856445 -1361.57466212923 -0.000000325326 -1361.57466214482 -0.000000015592 -1361.57466214815 -0.000000003331 -1361.57466214828 -0.000000000129 -1361.57466214825 0.000000000029 -1361.57466214850 -0.000000000244 -1361.57466215 12 1.356047923963e+03 -7.156016790226e+03 2.443095214340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412652691 LenY= 1411199461 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. PT37001.500S 2024-12-24T05:31:03.000 -101.56036 -19.15191 -14.47230 -14.45952 -14.36528 -10.29945 -10.29743 -10.25754 -10.25110 -10.24319 -10.19555 -10.19515 -10.19240 -10.19175 -10.18922 -10.18827 -10.18746 -10.18265 -10.16843 -10.16822 -10.16423 -10.16027 -9.47504 -7.23875 -7.23035 -7.23003 -1.16609 -1.05431 -0.97344 -0.93163 -0.89908 -0.86331 -0.84895 -0.79775 -0.79465 -0.76612 -0.75550 -0.71685 -0.71297 -0.69457 -0.69105 -0.68275 -0.64729 -0.63037 -0.61869 -0.59694 -0.58653 -0.56700 -0.55303 -0.53921 -0.52184 -0.51837 -0.50862 -0.48927 -0.48820 -0.48414 -0.47186 -0.46683 -0.45768 -0.44315 -0.43966 -0.42995 -0.42671 -0.42419 -0.41679 -0.40427 -0.39639 -0.39243 -0.38336 -0.37691 -0.37132 -0.36304 -0.35972 -0.35671 -0.34979 -0.34860 -0.34054 -0.33571 -0.32932 -0.32670 -0.32492 -0.31793 -0.29586 -0.27486 -0.25261 -0.07525 -0.03436 -0.03057 -0.02035 -0.01446 -0.00028 0.00154 0.00323 0.00363 0.01571 0.02117 0.02287 0.02464 0.03031 0.03363 0.03821 0.04167 0.04347 0.04789 0.05090 0.05471 0.05614 0.05944 0.06457 0.06699 0.06815 0.07163 0.07741 0.07842 0.08636 0.09020 0.09287 0.09682 0.09933 0.10254 0.10597 0.11207 0.11271 0.11436 0.11475 0.12101 0.12225 0.12314 0.12448 0.12723 0.13298 0.13510 0.13539 0.14002 0.14047 0.14568 0.14743 0.15375 0.15502 0.15637 0.15727 0.16257 0.16438 0.16614 0.16710 0.17205 0.17463 0.17692 0.17785 0.18393 0.18468 0.18920 0.19011 0.19094 0.19407 0.19665 0.19851 0.20131 0.20467 0.20682 0.20956 0.21105 0.21220 0.21429 0.21711 0.22120 0.22357 0.22423 0.22879 0.23263 0.23431 0.23531 0.23637 0.23900 0.24122 0.24338 0.24687 0.25117 0.25372 0.25489 0.25936 0.26020 0.26453 0.26857 0.27391 0.27637 0.27811 0.27995 0.28236 0.28511 0.28822 0.29092 0.29328 0.29588 0.29880 0.30586 0.30747 0.30867 0.31230 0.31572 0.31824 0.32050 0.32661 0.32812 0.33071 0.34125 0.34521 0.34922 0.35412 0.35505 0.35784 0.36247 0.36409 0.37357 0.37762 0.37794 0.38327 0.38707 0.38869 0.39202 0.39222 0.39890 0.40100 0.40261 0.40978 0.41475 0.41837 0.42332 0.42390 0.42620 0.42745 0.43349 0.43536 0.43951 0.44297 0.44353 0.45241 0.45857 0.46111 0.46592 0.46940 0.47477 0.47718 0.48209 0.48454 0.48862 0.49598 0.50076 0.50503 0.50756 0.51140 0.51586 0.52044 0.52699 0.52902 0.53436 0.53875 0.54023 0.54321 0.54623 0.54851 0.55563 0.55628 0.55819 0.56370 0.56657 0.56931 0.57343 0.57618 0.58057 0.58256 0.58555 0.58782 0.58903 0.59302 0.59796 0.59880 0.60225 0.60360 0.60474 0.60790 0.61443 0.61585 0.61957 0.62121 0.62465 0.62716 0.63494 0.63798 0.64000 0.64334 0.64728 0.65042 0.65455 0.65592 0.66004 0.66502 0.66721 0.67299 0.67975 0.68308 0.68505 0.69196 0.69663 0.70437 0.70772 0.70914 0.71127 0.71579 0.71880 0.72262 0.72526 0.72970 0.73346 0.74070 0.74165 0.75160 0.75204 0.75740 0.76426 0.76756 0.77261 0.77548 0.78011 0.78562 0.79223 0.79886 0.80103 0.80264 0.81137 0.82069 0.82658 0.83126 0.83147 0.83539 0.84111 0.84420 0.84858 0.85576 0.86675 0.87157 0.87599 0.87857 0.88684 0.89570 0.90324 0.90411 0.91526 0.91783 0.92374 0.92728 0.92971 0.93610 0.94538 0.95179 0.95883 0.96592 0.96743 0.97503 0.98049 0.98329 0.99422 0.99669 1.00429 1.00764 1.01270 1.02059 1.02203 1.03289 1.03654 1.04169 1.04562 1.05340 1.05831 1.06498 1.06822 1.07380 1.08447 1.08745 1.09120 1.09723 1.09871 1.10566 1.10778 1.11505 1.11983 1.12076 1.12311 1.13038 1.13131 1.13352 1.14413 1.14645 1.14791 1.15211 1.16119 1.16496 1.17056 1.17360 1.17731 1.18263 1.18797 1.19181 1.19236 1.19692 1.20112 1.20390 1.21043 1.21134 1.21458 1.22739 1.23100 1.23600 1.23715 1.24188 1.24485 1.25121 1.25570 1.25894 1.26461 1.26836 1.27193 1.27458 1.27933 1.28632 1.28749 1.29306 1.30063 1.30504 1.31272 1.31541 1.31815 1.32561 1.32965 1.33308 1.33687 1.34049 1.35228 1.35733 1.36122 1.36443 1.36839 1.37514 1.37931 1.38559 1.39250 1.39748 1.40386 1.40918 1.40992 1.41670 1.42089 1.42479 1.43188 1.43616 1.43985 1.44501 1.45038 1.45273 1.46542 1.46759 1.46936 1.47024 1.48199 1.48304 1.48553 1.49725 1.50301 1.50814 1.50990 1.51372 1.52023 1.52648 1.53094 1.53288 1.53467 1.54714 1.55412 1.55955 1.56413 1.56933 1.57860 1.58422 1.59284 1.59543 1.60631 1.61110 1.61320 1.61695 1.63007 1.63146 1.63937 1.64560 1.65501 1.66077 1.66240 1.67450 1.67611 1.68465 1.68984 1.70268 1.71086 1.71456 1.71806 1.72282 1.73026 1.73742 1.74469 1.75516 1.76165 1.77489 1.77852 1.79386 1.79983 1.80386 1.81312 1.82005 1.82476 1.83161 1.84615 1.85410 1.86176 1.86697 1.87741 1.88085 1.88802 1.89325 1.90376 1.91070 1.92300 1.93087 1.93577 1.93769 1.94651 1.95545 1.96571 1.97233 1.98090 1.98562 1.98781 2.00108 2.00662 2.01301 2.02109 2.02795 2.03922 2.04320 2.05561 2.05954 2.06063 2.08474 2.08858 2.09420 2.10260 2.10615 2.10895 2.11052 2.12117 2.13311 2.13733 2.14165 2.14916 2.15445 2.15614 2.16988 2.17887 2.18537 2.19411 2.20467 2.20993 2.21616 2.22543 2.23440 2.24111 2.25362 2.26483 2.27238 2.28339 2.29288 2.32049 2.32433 2.33157 2.33751 2.34266 2.36011 2.36745 2.37005 2.37625 2.37982 2.38363 2.39148 2.41239 2.41608 2.42842 2.44012 2.44483 2.45746 2.47341 2.48608 2.48987 2.49941 2.50412 2.51538 2.52211 2.53869 2.54601 2.55311 2.55857 2.57783 2.58693 2.60553 2.61690 2.63715 2.64770 2.65839 2.67154 2.67776 2.69336 2.70518 2.73320 2.75695 2.77166 2.77920 2.79055 2.80225 2.80414 2.80691 2.82025 2.82217 2.83438 2.85027 2.85581 2.85817 2.86491 2.87473 2.88279 2.88925 2.89245 2.89912 2.90662 2.90893 2.91520 2.92110 2.93125 2.93350 2.94008 2.94800 2.95232 2.95864 2.96024 2.97343 2.98291 2.98755 3.00820 3.01125 3.01808 3.02892 3.03125 3.03970 3.05194 3.06014 3.06659 3.07734 3.08465 3.08795 3.09340 3.09721 3.10742 3.12456 3.13166 3.13420 3.15180 3.15615 3.15817 3.16633 3.17407 3.18356 3.18481 3.19348 3.19561 3.20526 3.21211 3.22543 3.23831 3.24263 3.24490 3.25507 3.26237 3.27019 3.27336 3.27996 3.28727 3.29013 3.29575 3.30559 3.31209 3.31736 3.32268 3.32711 3.32899 3.33083 3.34112 3.35979 3.36502 3.36744 3.37752 3.38883 3.39094 3.40207 3.40884 3.41620 3.42024 3.43123 3.43733 3.44362 3.45571 3.46858 3.47464 3.47910 3.49089 3.50555 3.50979 3.52524 3.53871 3.54001 3.54488 3.55184 3.56007 3.57133 3.58142 3.58563 3.59388 3.60089 3.61061 3.61878 3.62663 3.64016 3.64143 3.65093 3.65789 3.67548 3.68598 3.69111 3.70237 3.70574 3.71138 3.73192 3.73695 3.74453 3.76630 3.77004 3.78163 3.79482 3.80225 3.80977 3.81528 3.82338 3.83629 3.84361 3.85534 3.86343 3.87488 3.89415 3.90108 3.90578 3.91540 3.92018 3.93180 3.93743 3.95758 3.96763 3.97276 3.98013 3.99283 3.99646 4.00223 4.01010 4.01683 4.01961 4.03469 4.04388 4.05575 4.06803 4.07780 4.09127 4.09414 4.12399 4.12776 4.13192 4.15207 4.16081 4.16700 4.17087 4.17865 4.19868 4.20838 4.22365 4.23307 4.24391 4.25600 4.26569 4.26952 4.28003 4.29618 4.29939 4.32066 4.32572 4.33222 4.34571 4.35150 4.36538 4.37118 4.37258 4.37937 4.39542 4.39607 4.40368 4.40597 4.41970 4.42640 4.43094 4.43645 4.45054 4.45551 4.47001 4.47070 4.47261 4.48207 4.49312 4.50640 4.50916 4.52064 4.52424 4.54686 4.54761 4.55465 4.55900 4.56583 4.57363 4.58813 4.60613 4.61333 4.61594 4.62347 4.62801 4.64590 4.65535 4.67513 4.67823 4.68553 4.69802 4.71595 4.72469 4.74027 4.74754 4.76364 4.77251 4.78727 4.79303 4.80799 4.83032 4.83715 4.84063 4.84626 4.85910 4.86147 4.87465 4.88343 4.90574 4.91572 4.91714 4.92744 4.93807 4.95821 4.97049 4.98395 4.98798 5.01219 5.04824 5.06052 5.08317 5.10552 5.11764 5.15187 5.16088 5.17533 5.19345 5.20416 5.22833 5.23523 5.26196 5.28413 5.31912 5.35835 5.37098 5.39835 5.41595 5.42029 5.43368 5.43917 5.49428 5.52806 5.55033 5.56049 5.59512 5.62145 5.66486 5.67344 5.69378 5.70666 5.72271 5.77410 5.80728 5.81884 5.83511 5.83763 5.85795 5.86141 5.87081 5.87763 5.89161 5.91518 5.92495 5.93597 5.94858 5.94935 5.96903 6.02664 6.04819 6.18314 6.21347 6.26466 6.34457 6.49726 6.57970 6.58429 6.70143 7.08409 7.11785 7.13781 7.15012 7.18460 7.19078 7.20993 7.22340 7.23369 7.24402 7.25206 7.26827 7.27196 7.29085 7.30067 7.30665 7.33005 7.34177 7.34885 7.36175 7.37579 7.37677 7.39329 7.40442 7.41051 7.42591 7.43271 7.45384 7.46993 7.47416 7.51750 7.51800 7.55764 7.56702 7.59070 7.60212 7.61372 7.62626 7.65657 7.67389 7.70592 7.70946 7.74138 7.74938 7.80736 7.81669 7.82791 7.84137 7.85857 7.87407 7.87825 7.88979 7.90384 7.91125 7.92681 7.94731 7.96170 7.97026 7.98369 8.01537 8.02877 8.04707 8.07057 8.11988 8.15100 8.15878 8.21493 8.24212 8.27531 8.28810 8.32043 8.34155 8.36589 8.38865 8.42829 8.44914 8.49518 8.53584 8.61964 8.69189 8.76674 8.77903 8.82190 8.88476 9.27461 9.36588 10.01912 10.10666 10.40235 10.43407 10.50364 10.53092 10.57329 10.62350 10.72432 10.82663 10.84922 10.96892 11.08328 11.26953 11.49918 12.26877 14.54104 14.56247 14.61070 14.91010 15.12031 24.00411 24.32422 24.39463 24.43189 24.45246 24.46303 24.48710 24.52894 24.57979 24.61082 24.94229 24.95313 24.95503 25.13329 25.35698 25.39598 25.77675 26.02921 27.05202 28.08170 36.11752 36.17422 36.31376 50.33646 216.02964 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 Cl O N N N 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 -0.338606 -0.765181 -0.252275 -0.421487 -0.879358 0.880428 -0.316254 -0.342091 -0.283237 -0.272699 0.294090 -0.173081 -0.554378 -0.303831 0.785772 0.384394 -0.341194 -0.335042 -0.749872 -0.803334 0.667676 0.948516 0.124148 0.143469 0.158099 0.162993 0.161364 0.166240 0.201960 0.124944 0.239187 0.161024 0.171131 0.162861 0.153169 0.154446 0.150881 0.269368 0.266385 0.174866 0.156007 0.160084 0.164278 0.241204 0.302938 1.00000 13.8081 4.1902 -1.4255 14.5001 -128.8651 -118.9700 -116.9403 14.1360 0.9936 -1.5490 -7.2733 2.6218 4.6515 14.1360 0.9936 -1.5490 206.5034 17.4331 -15.1480 63.3624 37.0541 -11.9736 30.5736 27.8943 -40.1713 -30.8791 -8605.4628 -2981.8451 -754.8628 152.6858 56.8732 114.7877 -195.3514 -47.9035 31.1016 -1720.7800 -1394.3676 -522.1276 10.9945 -81.5902 72.4463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_cis CONF50 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5746621 RMSD=2.635e-09 Dipole=-3.5222276,-4.0507334,-1.9313353 Quadrupole=-12.449445,8.751629,3.697816,1.1885782,-2.6064399,1.9987403 PG=C01 [X(C17H23Cl1N3O1)] 0 4.7946669228 3.2582521081 1.7412896097 0 -2.2372405246 -0.7671797984 -1.9005682939 0 -1.0603176049 -2.8154841719 -0.3960666146 0 -0.7862181851 -3.0416812366 -1.7024689009 0 0.7666746723 -4.0431816728 -0.5228336352 0 -2.2435089442 -0.6081684831 -0.4653509395 0 -3.5258420248 0.1664025711 0.0084070944 0 -1.0522941249 0.2694176274 0.0371171276 0 -3.1022832428 1.6243490321 -0.2706702169 0 -1.6263300794 1.7132718232 0.1568962728 0 -2.2333433827 -2.0486418774 0.0557612714 0 0.2224951358 0.1951546289 -0.8292111763 0 -3.7727382731 -0.0230768041 1.5193341854 0 -4.7895980693 -0.232154658 -0.7579544657 0 1.3749656742 0.9551482341 -0.2112931922 0 -0.1071113503 -3.4445271431 0.2927373598 0 2.0663178946 0.4251825111 0.8852235537 0 1.7662561802 2.2062232032 -0.6966112943 0 3.1125003341 1.1188309077 1.487837619 0 2.8106079877 2.9195512032 -0.1080774565 0 0.3275666154 -3.7701725452 -1.7522149104 0 3.469844387 2.3651160641 0.9820922286 0 -0.7943868503 -0.0929043732 1.0356910274 0 -3.7441469446 2.3353338613 0.2547562343 0 -3.204412562 1.8393088444 -1.3404748094 0 -1.0718661774 2.4175097164 -0.4657457967 0 -1.5377757053 2.0683049915 1.1854003245 0 -3.1183149879 -2.5831872317 -0.2915707151 0 -2.1940017101 -2.0821184437 1.1408098811 0 0.0109834548 0.5989253827 -1.822688313 0 0.5309147546 -0.8431036729 -0.9688613845 0 -4.556874371 0.666571494 1.8430603358 0 -4.1165943158 -1.0352840657 1.7487287422 0 -2.8852053405 0.180832909 2.1232781373 0 -5.6312233688 0.3796485916 -0.4194819999 0 -4.6760062322 -0.0832498993 -1.8331859824 0 -5.0540361464 -1.2800543366 -0.5854848736 0 -2.2112057978 0.0917815273 -2.3386541979 0 -0.0868395429 -3.4469373813 1.3712894123 0 1.7900196156 -0.5482317052 1.2773120608 0 1.2533778659 2.6369863312 -1.5497398753 0 3.6416206741 0.6967036229 2.3333123162 0 3.1032098064 3.888167616 -0.494294284 0 0.780203066 -4.0752598666 -2.6827518882 0 -1.3125577068 -2.5346743392 -2.4166485131